Entering Gaussian System, Link 0=/groups/kemi/kmacke/programs/G09D/g09/g09 Initial command: /groups/kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/7224522/Gau-34057.inp" -scrdir="/scratch/7224522/" Entering Link 1 = /groups/kemi/kmacke/programs/G09D/g09/l1.exe PID= 34062. 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 10-Aug-2017 ****************************************** %mem=24gb %nprocshared=8 Will use up to 8 processors via shared memory. %chk=23-hp-ss-14-ts108.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 -1.15082 -0.15001 1.5784 1 -1.04523 -1.21285 1.839 1 -0.47355 0.43851 2.20385 1 -2.179 0.15115 1.79179 6 -0.8059 0.08598 0.1299 1 -0.78834 1.41061 -0.10391 6 0.68158 0.05893 -0.31862 6 1.56697 -1.03192 0.27418 1 1.09368 -1.99789 0.05249 1 1.58682 -0.92628 1.36553 6 2.99701 -1.00978 -0.28325 1 3.49857 -0.06555 -0.04833 1 3.5891 -1.82625 0.14554 1 2.99888 -1.13069 -1.37357 8 -1.53104 -0.61039 -0.81953 8 -2.92755 -0.72288 -0.41046 1 -3.34677 -0.60034 -1.28234 1 0.68884 0.01804 -1.41784 8 1.15536 1.33921 0.11323 8 0.13372 2.24686 -0.31522 Add virtual bond connecting atoms C5 and H6 Dist= 2.54D+00. Add virtual bond connecting atoms O20 and H6 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0994 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0937 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0924 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.5076 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3452 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5539 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3828 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2626 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5249 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.1 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4318 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0966 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.535 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0947 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0959 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.097 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4595 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9752 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.4322 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.9754 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.0957 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.9229 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.8302 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.8768 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.0922 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.9126 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 119.5796 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 117.4433 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.3911 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 112.5437 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 107.1599 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 133.6938 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 117.1333 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.1823 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.3646 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 110.9807 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.2854 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.4173 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.4873 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.1762 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.9193 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.062 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 109.9286 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.0686 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 111.1837 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.518 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 111.1576 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1259 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9133 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.8084 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 110.3731 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 98.6887 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 103.9107 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 92.9307 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -172.5318 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.5332 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 58.0792 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.6225 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 45.3761 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) 177.9885 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 67.2115 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 165.2101 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -62.1775 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 107.6733 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -12.7731 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -120.2827 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 41.71 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 167.1314 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -77.7797 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 152.0275 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -82.5511 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 32.5378 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -95.1675 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 30.2539 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 145.3428 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 37.4229 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) -90.2397 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) 175.3672 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -13.5287 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 55.8912 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -59.9108 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 177.3043 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -67.6153 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 176.5827 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 53.7978 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 171.6275 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 55.8255 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -66.9594 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -45.9678 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -170.8126 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 67.4816 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 61.6123 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -178.3023 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -58.6329 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -178.3661 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.2808 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 61.3887 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -60.6739 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 59.4115 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 179.0809 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) 141.3221 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 34.8343 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 -1.150825 -0.150014 1.578396 2 1 0 -1.045234 -1.212848 1.839003 3 1 0 -0.473554 0.438511 2.203853 4 1 0 -2.178998 0.151146 1.791790 5 6 0 -0.805897 0.085980 0.129900 6 1 0 -0.788342 1.410607 -0.103913 7 6 0 0.681579 0.058925 -0.318623 8 6 0 1.566969 -1.031920 0.274180 9 1 0 1.093679 -1.997891 0.052490 10 1 0 1.586818 -0.926275 1.365532 11 6 0 2.997006 -1.009783 -0.283249 12 1 0 3.498569 -0.065552 -0.048330 13 1 0 3.589104 -1.826252 0.145535 14 1 0 2.998879 -1.130689 -1.373568 15 8 0 -1.531039 -0.610391 -0.819527 16 8 0 -2.927545 -0.722878 -0.410460 17 1 0 -3.346770 -0.600337 -1.282342 18 1 0 0.688843 0.018041 -1.417839 19 8 0 1.155363 1.339209 0.113230 20 8 0 0.133723 2.246862 -0.315222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099401 0.000000 3 H 1.093734 1.785195 0.000000 4 H 1.092417 1.774297 1.777896 0.000000 5 C 1.507584 2.159923 2.129791 2.156741 0.000000 6 H 2.323165 3.274665 2.523855 2.667181 1.345219 7 C 2.645759 3.042144 2.800233 3.556016 1.553863 8 C 3.140882 3.050412 3.170101 4.211301 2.626977 9 H 3.283418 2.895319 3.608412 4.284150 2.820798 10 H 2.853521 2.689609 2.609704 3.940038 2.876896 11 C 4.627032 4.569999 4.508660 5.696013 3.979128 12 H 4.926483 5.052174 4.593927 5.972250 4.310818 13 H 5.227790 4.972041 5.086356 6.315953 4.793006 14 H 5.186122 5.165483 5.226674 6.202661 4.268140 15 O 2.471142 2.768888 3.370356 2.796206 1.382814 16 O 2.727720 2.973760 3.769022 2.484783 2.334016 17 H 3.634390 3.926198 4.635529 3.373234 2.986887 18 H 3.519950 3.889618 3.826828 4.306268 2.152756 19 O 3.111752 3.786016 2.799166 3.917527 2.327531 20 O 3.313739 4.242666 3.159851 3.765661 2.398005 6 7 8 9 10 6 H 0.000000 7 C 2.008435 0.000000 8 C 3.414144 1.524885 0.000000 9 H 3.896707 2.130268 1.098294 0.000000 10 H 3.641658 2.150920 1.096633 1.765114 0.000000 11 C 4.496589 2.550410 1.534999 2.170652 2.171194 12 H 4.534285 2.832664 2.183794 3.086680 2.528763 13 H 5.449910 3.496146 2.176360 2.503051 2.511474 14 H 4.734264 2.810333 2.185222 2.532877 3.088425 15 O 2.268950 2.365284 3.312331 3.094304 3.820379 16 O 3.036761 3.693972 4.556851 4.243845 4.855408 17 H 3.460946 4.194160 5.172413 4.842780 5.608722 18 H 2.418205 1.100000 2.176339 2.527794 3.073312 19 O 1.957099 1.431815 2.411965 3.338223 2.624277 20 O 1.262608 2.255488 3.626569 4.367454 3.873657 11 12 13 14 15 11 C 0.000000 12 H 1.094680 0.000000 13 H 1.095928 1.773653 0.000000 14 H 1.097004 1.772135 1.771961 0.000000 15 O 4.577150 5.117475 5.350283 4.593237 0.000000 16 O 5.932858 6.469788 6.632743 6.018005 1.459527 17 H 6.435008 6.976206 7.186658 6.368427 1.873814 18 H 2.769717 3.126836 3.775853 2.580273 2.383439 19 O 3.011081 2.736799 3.993029 3.421917 3.447859 20 O 4.336490 4.091537 5.361176 4.553797 3.345094 16 17 18 19 20 16 O 0.000000 17 H 0.975164 0.000000 18 H 3.826491 4.084963 0.000000 19 O 4.603976 5.096927 2.075403 0.000000 20 O 4.266121 4.599532 2.547855 1.432185 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 -1.150825 -0.150014 1.578396 2 1 0 -1.045234 -1.212848 1.839003 3 1 0 -0.473554 0.438511 2.203853 4 1 0 -2.178998 0.151146 1.791790 5 6 0 -0.805897 0.085980 0.129900 6 1 0 -0.788342 1.410607 -0.103913 7 6 0 0.681579 0.058925 -0.318623 8 6 0 1.566969 -1.031920 0.274180 9 1 0 1.093679 -1.997891 0.052490 10 1 0 1.586818 -0.926275 1.365532 11 6 0 2.997006 -1.009783 -0.283249 12 1 0 3.498569 -0.065552 -0.048330 13 1 0 3.589104 -1.826252 0.145535 14 1 0 2.998879 -1.130689 -1.373568 15 8 0 -1.531039 -0.610391 -0.819527 16 8 0 -2.927545 -0.722878 -0.410460 17 1 0 -3.346770 -0.600337 -1.282342 18 1 0 0.688843 0.018041 -1.417839 19 8 0 1.155363 1.339209 0.113230 20 8 0 0.133723 2.246862 -0.315222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2043628 1.0375378 0.8687474 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 501.0760812584 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 = 501.0645872685 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.39D-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) = -497.810289983 A.U. after 20 cycles NFock= 20 Conv=0.73D-08 -V/T= 2.0064 = 0.0000 = 0.0000 = 0.5000 = 0.7599 S= 0.5050 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7599, 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 0.82080676D+02 **** Warning!!: The largest beta MO coefficient is 0.82203212D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 1.93D-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= 9.13D-03 1.95D-02. 57 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 3.67D-04 3.54D-03. 57 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 7.26D-06 3.36D-04. 57 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 1.38D-07 4.88D-05. 57 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 2.39D-09 4.27D-06. 57 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 3.17D-11 4.18D-07. 47 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 3.53D-13 3.85D-08. 17 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 1.58D-14 6.98D-09. 17 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 3.48D-14 1.01D-08. 4 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 3.93D-15 3.50D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 4.22D-15 2.76D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 1.37D-15 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-15 Solved reduced A of dimension 489 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 -- -19.36351 -19.34303 -19.31012 -19.29904 -10.38143 Alpha occ. eigenvalues -- -10.36045 -10.30171 -10.29978 -10.28316 -1.26431 Alpha occ. eigenvalues -- -1.22018 -1.06575 -0.98054 -0.88997 -0.86449 Alpha occ. eigenvalues -- -0.79612 -0.73030 -0.66923 -0.65017 -0.63383 Alpha occ. eigenvalues -- -0.59868 -0.57764 -0.55619 -0.52926 -0.52434 Alpha occ. eigenvalues -- -0.51444 -0.49801 -0.48829 -0.47580 -0.46210 Alpha occ. eigenvalues -- -0.45412 -0.43849 -0.43236 -0.41690 -0.39907 Alpha occ. eigenvalues -- -0.33526 -0.30669 Alpha virt. eigenvalues -- 0.02380 0.03177 0.03630 0.04503 0.04907 Alpha virt. eigenvalues -- 0.05286 0.05750 0.06548 0.06573 0.06791 Alpha virt. eigenvalues -- 0.07741 0.08182 0.10015 0.10917 0.11090 Alpha virt. eigenvalues -- 0.11660 0.11686 0.12154 0.12557 0.12855 Alpha virt. eigenvalues -- 0.13190 0.13748 0.14145 0.14619 0.15211 Alpha virt. eigenvalues -- 0.15576 0.15775 0.16580 0.16715 0.17257 Alpha virt. eigenvalues -- 0.18105 0.18694 0.19419 0.20236 0.20389 Alpha virt. eigenvalues -- 0.20798 0.21752 0.22148 0.22568 0.23040 Alpha virt. eigenvalues -- 0.23740 0.24281 0.24613 0.24802 0.24820 Alpha virt. eigenvalues -- 0.25615 0.26093 0.26552 0.27202 0.27761 Alpha virt. eigenvalues -- 0.28251 0.28850 0.29204 0.29562 0.30772 Alpha virt. eigenvalues -- 0.31482 0.31696 0.31923 0.32646 0.33309 Alpha virt. eigenvalues -- 0.34074 0.34440 0.34673 0.35442 0.35797 Alpha virt. eigenvalues -- 0.36247 0.36774 0.37386 0.37590 0.37791 Alpha virt. eigenvalues -- 0.38273 0.38889 0.39179 0.39580 0.39806 Alpha virt. eigenvalues -- 0.39862 0.40178 0.40824 0.41079 0.42265 Alpha virt. eigenvalues -- 0.42347 0.42988 0.43940 0.44036 0.44835 Alpha virt. eigenvalues -- 0.45059 0.45417 0.46146 0.46346 0.46946 Alpha virt. eigenvalues -- 0.47859 0.48443 0.48570 0.49243 0.49831 Alpha virt. eigenvalues -- 0.50425 0.50780 0.52288 0.52491 0.53104 Alpha virt. eigenvalues -- 0.53312 0.53642 0.54407 0.54867 0.55598 Alpha virt. eigenvalues -- 0.56126 0.56368 0.57254 0.57640 0.57876 Alpha virt. eigenvalues -- 0.58164 0.59519 0.60554 0.61305 0.61549 Alpha virt. eigenvalues -- 0.62286 0.62948 0.63855 0.64438 0.65841 Alpha virt. eigenvalues -- 0.66277 0.67811 0.68126 0.68841 0.70079 Alpha virt. eigenvalues -- 0.70182 0.71268 0.71757 0.72215 0.73212 Alpha virt. eigenvalues -- 0.73413 0.74245 0.74832 0.75274 0.76025 Alpha virt. eigenvalues -- 0.76789 0.78210 0.78360 0.78564 0.79348 Alpha virt. eigenvalues -- 0.79457 0.80216 0.81181 0.81398 0.82168 Alpha virt. eigenvalues -- 0.83242 0.84137 0.84272 0.84694 0.86476 Alpha virt. eigenvalues -- 0.86777 0.87170 0.88309 0.88400 0.89451 Alpha virt. eigenvalues -- 0.89740 0.90111 0.90822 0.91298 0.92400 Alpha virt. eigenvalues -- 0.92704 0.93367 0.93597 0.93986 0.94559 Alpha virt. eigenvalues -- 0.95450 0.95850 0.96408 0.97675 0.97967 Alpha virt. eigenvalues -- 0.98499 0.99275 0.99966 1.00582 1.01149 Alpha virt. eigenvalues -- 1.01975 1.02350 1.03246 1.03593 1.04195 Alpha virt. eigenvalues -- 1.04792 1.04852 1.06632 1.06887 1.07966 Alpha virt. eigenvalues -- 1.08440 1.08875 1.09249 1.09784 1.11170 Alpha virt. eigenvalues -- 1.11212 1.11807 1.12487 1.13403 1.14413 Alpha virt. eigenvalues -- 1.14859 1.15506 1.16321 1.16995 1.17768 Alpha virt. eigenvalues -- 1.19285 1.19863 1.19905 1.20290 1.21004 Alpha virt. eigenvalues -- 1.22317 1.23332 1.24169 1.24587 1.25538 Alpha virt. eigenvalues -- 1.26989 1.27331 1.27691 1.28200 1.29503 Alpha virt. eigenvalues -- 1.31000 1.31642 1.31868 1.32439 1.33916 Alpha virt. eigenvalues -- 1.34807 1.35293 1.36248 1.36479 1.37283 Alpha virt. eigenvalues -- 1.39138 1.39780 1.40584 1.41490 1.41646 Alpha virt. eigenvalues -- 1.42860 1.43710 1.44904 1.45549 1.45935 Alpha virt. eigenvalues -- 1.46778 1.47407 1.48016 1.49299 1.50324 Alpha virt. eigenvalues -- 1.50397 1.51367 1.51839 1.53070 1.53857 Alpha virt. eigenvalues -- 1.55364 1.56037 1.56525 1.56805 1.57133 Alpha virt. eigenvalues -- 1.57893 1.58654 1.59151 1.59843 1.60650 Alpha virt. eigenvalues -- 1.60687 1.62120 1.62828 1.62931 1.63717 Alpha virt. eigenvalues -- 1.64043 1.64750 1.65644 1.66245 1.67696 Alpha virt. eigenvalues -- 1.68310 1.68978 1.70179 1.71017 1.71587 Alpha virt. eigenvalues -- 1.72592 1.73734 1.74185 1.74893 1.75930 Alpha virt. eigenvalues -- 1.76456 1.77055 1.77675 1.79544 1.80333 Alpha virt. eigenvalues -- 1.81037 1.82046 1.82718 1.83640 1.84272 Alpha virt. eigenvalues -- 1.84745 1.85293 1.86602 1.87200 1.89791 Alpha virt. eigenvalues -- 1.89820 1.90545 1.90755 1.92363 1.93531 Alpha virt. eigenvalues -- 1.94679 1.95386 1.96390 1.96749 1.98974 Alpha virt. eigenvalues -- 2.00519 2.01107 2.02533 2.02768 2.04864 Alpha virt. eigenvalues -- 2.05682 2.07041 2.07876 2.09179 2.10708 Alpha virt. eigenvalues -- 2.11357 2.13048 2.13933 2.15093 2.16234 Alpha virt. eigenvalues -- 2.16745 2.17288 2.18256 2.18356 2.19262 Alpha virt. eigenvalues -- 2.20797 2.22072 2.24242 2.24982 2.25422 Alpha virt. eigenvalues -- 2.27207 2.27775 2.28898 2.29745 2.30880 Alpha virt. eigenvalues -- 2.32413 2.34047 2.34899 2.35978 2.37225 Alpha virt. eigenvalues -- 2.37860 2.39074 2.39518 2.41857 2.44139 Alpha virt. eigenvalues -- 2.44836 2.46057 2.47551 2.48292 2.49032 Alpha virt. eigenvalues -- 2.52447 2.53594 2.54571 2.55407 2.56497 Alpha virt. eigenvalues -- 2.59123 2.60694 2.62246 2.63019 2.64355 Alpha virt. eigenvalues -- 2.68524 2.69235 2.70530 2.70993 2.73834 Alpha virt. eigenvalues -- 2.74803 2.79142 2.80369 2.80440 2.82448 Alpha virt. eigenvalues -- 2.82927 2.86126 2.86910 2.89111 2.91936 Alpha virt. eigenvalues -- 2.93517 2.93914 2.97377 2.98793 3.00165 Alpha virt. eigenvalues -- 3.03416 3.05056 3.06950 3.08654 3.11143 Alpha virt. eigenvalues -- 3.13663 3.15567 3.17193 3.17743 3.19514 Alpha virt. eigenvalues -- 3.20403 3.22872 3.23030 3.24504 3.26802 Alpha virt. eigenvalues -- 3.27766 3.29094 3.33117 3.34250 3.35697 Alpha virt. eigenvalues -- 3.37155 3.37817 3.38746 3.40705 3.41076 Alpha virt. eigenvalues -- 3.42651 3.44427 3.45515 3.46939 3.47752 Alpha virt. eigenvalues -- 3.49404 3.49787 3.51863 3.52347 3.53486 Alpha virt. eigenvalues -- 3.54874 3.55916 3.56995 3.58282 3.59622 Alpha virt. eigenvalues -- 3.60553 3.62219 3.63316 3.65036 3.66982 Alpha virt. eigenvalues -- 3.68082 3.68374 3.68714 3.70311 3.72494 Alpha virt. eigenvalues -- 3.73259 3.75096 3.76598 3.78337 3.79432 Alpha virt. eigenvalues -- 3.79901 3.81268 3.82484 3.82769 3.84420 Alpha virt. eigenvalues -- 3.85830 3.88156 3.89297 3.89727 3.91419 Alpha virt. eigenvalues -- 3.93324 3.94835 3.96275 3.98127 3.99346 Alpha virt. eigenvalues -- 4.00538 4.00619 4.01571 4.02200 4.04366 Alpha virt. eigenvalues -- 4.05524 4.06381 4.08279 4.10560 4.11160 Alpha virt. eigenvalues -- 4.12937 4.14423 4.15229 4.15938 4.16758 Alpha virt. eigenvalues -- 4.18840 4.20469 4.22175 4.22477 4.25699 Alpha virt. eigenvalues -- 4.27365 4.28847 4.30282 4.31176 4.32778 Alpha virt. eigenvalues -- 4.33330 4.34191 4.36578 4.38009 4.39556 Alpha virt. eigenvalues -- 4.40511 4.42442 4.45472 4.47027 4.47657 Alpha virt. eigenvalues -- 4.49858 4.50142 4.50974 4.53854 4.55077 Alpha virt. eigenvalues -- 4.56061 4.56731 4.59236 4.60168 4.60514 Alpha virt. eigenvalues -- 4.61847 4.64285 4.64865 4.65111 4.67015 Alpha virt. eigenvalues -- 4.70083 4.72630 4.74688 4.75919 4.77377 Alpha virt. eigenvalues -- 4.77869 4.79246 4.81517 4.83588 4.86768 Alpha virt. eigenvalues -- 4.87461 4.88408 4.91626 4.92414 4.93093 Alpha virt. eigenvalues -- 4.94809 4.95474 4.97061 4.97620 5.01015 Alpha virt. eigenvalues -- 5.02478 5.04035 5.05470 5.06541 5.09353 Alpha virt. eigenvalues -- 5.10620 5.11198 5.13842 5.15923 5.15944 Alpha virt. eigenvalues -- 5.18035 5.18399 5.19597 5.23878 5.24434 Alpha virt. eigenvalues -- 5.26194 5.27078 5.29921 5.32000 5.37208 Alpha virt. eigenvalues -- 5.38472 5.39986 5.41554 5.44251 5.44670 Alpha virt. eigenvalues -- 5.46866 5.47383 5.50746 5.50904 5.54782 Alpha virt. eigenvalues -- 5.58288 5.61051 5.65853 5.66928 5.71011 Alpha virt. eigenvalues -- 5.72551 5.77851 5.81036 5.82819 5.84969 Alpha virt. eigenvalues -- 5.89649 5.91096 5.94264 5.94960 5.96399 Alpha virt. eigenvalues -- 5.99317 6.03174 6.04094 6.08140 6.11685 Alpha virt. eigenvalues -- 6.14926 6.20447 6.24312 6.27130 6.28394 Alpha virt. eigenvalues -- 6.28973 6.38779 6.44783 6.45612 6.48672 Alpha virt. eigenvalues -- 6.49442 6.54335 6.54782 6.56297 6.58985 Alpha virt. eigenvalues -- 6.59823 6.61379 6.64234 6.66572 6.67369 Alpha virt. eigenvalues -- 6.70790 6.73109 6.75815 6.77465 6.79170 Alpha virt. eigenvalues -- 6.82838 6.87518 6.89480 6.91008 6.91389 Alpha virt. eigenvalues -- 6.95900 6.96584 6.99762 7.01002 7.04958 Alpha virt. eigenvalues -- 7.06769 7.08968 7.09816 7.13479 7.15786 Alpha virt. eigenvalues -- 7.19271 7.25335 7.30856 7.34104 7.42802 Alpha virt. eigenvalues -- 7.44961 7.49905 7.52393 7.60566 7.69723 Alpha virt. eigenvalues -- 7.85689 7.90930 7.95665 8.09341 8.29495 Alpha virt. eigenvalues -- 8.38341 13.97309 14.78435 15.01799 15.36054 Alpha virt. eigenvalues -- 16.92650 17.20550 17.80799 18.55931 18.97681 Beta occ. eigenvalues -- -19.35991 -19.34285 -19.30953 -19.28826 -10.37465 Beta occ. eigenvalues -- -10.36049 -10.30158 -10.29965 -10.28310 -1.25870 Beta occ. eigenvalues -- -1.20936 -1.06018 -0.96313 -0.88235 -0.85843 Beta occ. eigenvalues -- -0.79202 -0.72405 -0.66360 -0.64133 -0.62547 Beta occ. eigenvalues -- -0.58547 -0.56917 -0.54961 -0.52153 -0.51933 Beta occ. eigenvalues -- -0.50678 -0.49072 -0.48569 -0.46691 -0.45673 Beta occ. eigenvalues -- -0.44676 -0.43448 -0.41865 -0.40904 -0.37903 Beta occ. eigenvalues -- -0.32103 Beta virt. eigenvalues -- -0.04801 0.02491 0.03249 0.03731 0.04603 Beta virt. eigenvalues -- 0.04977 0.05385 0.05865 0.06654 0.06702 Beta virt. eigenvalues -- 0.06905 0.07814 0.08234 0.10171 0.11022 Beta virt. eigenvalues -- 0.11226 0.11769 0.11798 0.12241 0.12651 Beta virt. eigenvalues -- 0.13055 0.13399 0.13865 0.14188 0.14681 Beta virt. eigenvalues -- 0.15277 0.15660 0.15858 0.16637 0.16812 Beta virt. eigenvalues -- 0.17330 0.18205 0.18797 0.19704 0.20461 Beta virt. eigenvalues -- 0.20480 0.21087 0.21948 0.22303 0.22749 Beta virt. eigenvalues -- 0.23174 0.23839 0.24480 0.24749 0.24926 Beta virt. eigenvalues -- 0.24968 0.25736 0.26232 0.26955 0.27640 Beta virt. eigenvalues -- 0.27878 0.28366 0.29041 0.29487 0.29686 Beta virt. eigenvalues -- 0.31004 0.31749 0.31874 0.32006 0.32783 Beta virt. eigenvalues -- 0.33417 0.34271 0.34500 0.34768 0.35586 Beta virt. eigenvalues -- 0.36122 0.36438 0.36893 0.37651 0.37675 Beta virt. eigenvalues -- 0.37909 0.38374 0.38977 0.39356 0.39711 Beta virt. eigenvalues -- 0.39888 0.40191 0.40323 0.40939 0.41213 Beta virt. eigenvalues -- 0.42369 0.42487 0.43094 0.44025 0.44088 Beta virt. eigenvalues -- 0.44917 0.45181 0.45525 0.46253 0.46487 Beta virt. eigenvalues -- 0.47083 0.47958 0.48514 0.48753 0.49301 Beta virt. eigenvalues -- 0.49944 0.50473 0.51006 0.52326 0.52538 Beta virt. eigenvalues -- 0.53204 0.53415 0.53906 0.54470 0.55012 Beta virt. eigenvalues -- 0.55758 0.56293 0.56458 0.57351 0.57723 Beta virt. eigenvalues -- 0.58106 0.58222 0.59623 0.60625 0.61407 Beta virt. eigenvalues -- 0.61651 0.62356 0.63072 0.63949 0.64576 Beta virt. eigenvalues -- 0.65918 0.66409 0.67911 0.68204 0.68997 Beta virt. eigenvalues -- 0.70148 0.70303 0.71397 0.71840 0.72393 Beta virt. eigenvalues -- 0.73380 0.73503 0.74386 0.74927 0.75356 Beta virt. eigenvalues -- 0.76091 0.76846 0.78316 0.78477 0.78694 Beta virt. eigenvalues -- 0.79389 0.79570 0.80309 0.81315 0.81468 Beta virt. eigenvalues -- 0.82269 0.83325 0.84224 0.84365 0.84734 Beta virt. eigenvalues -- 0.86581 0.86852 0.87236 0.88373 0.88531 Beta virt. eigenvalues -- 0.89508 0.89837 0.90159 0.90949 0.91331 Beta virt. eigenvalues -- 0.92539 0.92764 0.93443 0.93691 0.94141 Beta virt. eigenvalues -- 0.94687 0.95568 0.95973 0.96531 0.97727 Beta virt. eigenvalues -- 0.98077 0.98572 0.99319 1.00063 1.00689 Beta virt. eigenvalues -- 1.01210 1.02058 1.02699 1.03330 1.03698 Beta virt. eigenvalues -- 1.04361 1.04888 1.04956 1.06753 1.07008 Beta virt. eigenvalues -- 1.08055 1.08511 1.08936 1.09399 1.09818 Beta virt. eigenvalues -- 1.11283 1.11321 1.11887 1.12585 1.13487 Beta virt. eigenvalues -- 1.14477 1.14995 1.15558 1.16396 1.17024 Beta virt. eigenvalues -- 1.17871 1.19333 1.19931 1.20001 1.20374 Beta virt. eigenvalues -- 1.21063 1.22399 1.23406 1.24284 1.24657 Beta virt. eigenvalues -- 1.25601 1.27157 1.27379 1.27848 1.28294 Beta virt. eigenvalues -- 1.29562 1.31140 1.31732 1.31927 1.32513 Beta virt. eigenvalues -- 1.33972 1.34938 1.35362 1.36335 1.36561 Beta virt. eigenvalues -- 1.37343 1.39228 1.39990 1.40671 1.41606 Beta virt. eigenvalues -- 1.41784 1.43024 1.43825 1.45017 1.45608 Beta virt. eigenvalues -- 1.46066 1.46896 1.47488 1.48097 1.49475 Beta virt. eigenvalues -- 1.50396 1.50447 1.51498 1.51963 1.53155 Beta virt. eigenvalues -- 1.53997 1.55632 1.56186 1.56725 1.56965 Beta virt. eigenvalues -- 1.57223 1.57965 1.58792 1.59257 1.59939 Beta virt. eigenvalues -- 1.60773 1.60804 1.62237 1.62926 1.63139 Beta virt. eigenvalues -- 1.63884 1.64222 1.64841 1.65796 1.66426 Beta virt. eigenvalues -- 1.67854 1.68384 1.69096 1.70294 1.71115 Beta virt. eigenvalues -- 1.71783 1.72803 1.73899 1.74321 1.75034 Beta virt. eigenvalues -- 1.76101 1.76689 1.77130 1.77822 1.79725 Beta virt. eigenvalues -- 1.80470 1.81183 1.82218 1.83031 1.83736 Beta virt. eigenvalues -- 1.84412 1.84877 1.85434 1.86707 1.87305 Beta virt. eigenvalues -- 1.89972 1.90050 1.90729 1.90899 1.92544 Beta virt. eigenvalues -- 1.93760 1.94856 1.95839 1.96527 1.96928 Beta virt. eigenvalues -- 1.99128 2.00655 2.01418 2.02682 2.02958 Beta virt. eigenvalues -- 2.05096 2.05769 2.07180 2.07994 2.09393 Beta virt. eigenvalues -- 2.10793 2.11422 2.13138 2.14032 2.15266 Beta virt. eigenvalues -- 2.16317 2.16951 2.17447 2.18474 2.18544 Beta virt. eigenvalues -- 2.19397 2.20942 2.22269 2.24410 2.25221 Beta virt. eigenvalues -- 2.25705 2.27478 2.28135 2.29117 2.29960 Beta virt. eigenvalues -- 2.31081 2.32868 2.34388 2.35158 2.36113 Beta virt. eigenvalues -- 2.37532 2.38153 2.39416 2.39819 2.42157 Beta virt. eigenvalues -- 2.44362 2.45053 2.46412 2.47791 2.48608 Beta virt. eigenvalues -- 2.49309 2.52753 2.53842 2.54856 2.55732 Beta virt. eigenvalues -- 2.56799 2.59412 2.61045 2.62447 2.63279 Beta virt. eigenvalues -- 2.64630 2.68741 2.69488 2.70768 2.71112 Beta virt. eigenvalues -- 2.74055 2.75183 2.79423 2.80495 2.80785 Beta virt. eigenvalues -- 2.82845 2.83194 2.86338 2.87140 2.89272 Beta virt. eigenvalues -- 2.92120 2.93711 2.94243 2.98052 2.99054 Beta virt. eigenvalues -- 3.00556 3.03998 3.05399 3.07212 3.08812 Beta virt. eigenvalues -- 3.11539 3.13950 3.15850 3.17595 3.18027 Beta virt. eigenvalues -- 3.19737 3.20697 3.23229 3.23446 3.24620 Beta virt. eigenvalues -- 3.27010 3.27993 3.29474 3.33508 3.34509 Beta virt. eigenvalues -- 3.35870 3.37538 3.38154 3.39088 3.40849 Beta virt. eigenvalues -- 3.41255 3.42797 3.44710 3.45742 3.47121 Beta virt. eigenvalues -- 3.48242 3.49657 3.50121 3.52124 3.52822 Beta virt. eigenvalues -- 3.53629 3.55026 3.56223 3.57216 3.58495 Beta virt. eigenvalues -- 3.59826 3.61123 3.62475 3.63478 3.65328 Beta virt. eigenvalues -- 3.67359 3.68450 3.68696 3.68873 3.70568 Beta virt. eigenvalues -- 3.72732 3.73360 3.75376 3.76826 3.78480 Beta virt. eigenvalues -- 3.79631 3.80118 3.81457 3.82730 3.83051 Beta virt. eigenvalues -- 3.84525 3.86148 3.88700 3.89763 3.90234 Beta virt. eigenvalues -- 3.91797 3.93774 3.95172 3.96620 3.98405 Beta virt. eigenvalues -- 3.99751 4.00650 4.00987 4.01775 4.02501 Beta virt. eigenvalues -- 4.04524 4.05882 4.06616 4.08692 4.10750 Beta virt. eigenvalues -- 4.11513 4.13442 4.14563 4.15628 4.16203 Beta virt. eigenvalues -- 4.16952 4.19091 4.20669 4.22521 4.22726 Beta virt. eigenvalues -- 4.26017 4.27744 4.29301 4.30561 4.31579 Beta virt. eigenvalues -- 4.33092 4.33674 4.34564 4.36858 4.38365 Beta virt. eigenvalues -- 4.39964 4.40815 4.42802 4.45594 4.47211 Beta virt. eigenvalues -- 4.47860 4.50047 4.50490 4.51288 4.54072 Beta virt. eigenvalues -- 4.55221 4.56290 4.57189 4.59432 4.60331 Beta virt. eigenvalues -- 4.60631 4.62068 4.64471 4.65165 4.65371 Beta virt. eigenvalues -- 4.67204 4.70284 4.72885 4.74839 4.76219 Beta virt. eigenvalues -- 4.77583 4.78362 4.79490 4.81660 4.83687 Beta virt. eigenvalues -- 4.86947 4.87667 4.88713 4.91854 4.92662 Beta virt. eigenvalues -- 4.93187 4.94915 4.95790 4.97244 4.97775 Beta virt. eigenvalues -- 5.01253 5.02575 5.04211 5.05750 5.06610 Beta virt. eigenvalues -- 5.09482 5.10835 5.11339 5.13994 5.16018 Beta virt. eigenvalues -- 5.16064 5.18170 5.18559 5.19780 5.23998 Beta virt. eigenvalues -- 5.24592 5.26290 5.27289 5.30194 5.32248 Beta virt. eigenvalues -- 5.37343 5.38548 5.40220 5.41709 5.44366 Beta virt. eigenvalues -- 5.44811 5.47345 5.47525 5.50994 5.51031 Beta virt. eigenvalues -- 5.54863 5.58462 5.61778 5.65998 5.67112 Beta virt. eigenvalues -- 5.71227 5.72682 5.78296 5.81304 5.83303 Beta virt. eigenvalues -- 5.85366 5.89853 5.91179 5.94419 5.95087 Beta virt. eigenvalues -- 5.96461 5.99480 6.03378 6.04672 6.08598 Beta virt. eigenvalues -- 6.11823 6.15890 6.20983 6.24706 6.27603 Beta virt. eigenvalues -- 6.28714 6.29370 6.38851 6.45139 6.45880 Beta virt. eigenvalues -- 6.48807 6.50126 6.54593 6.54867 6.56971 Beta virt. eigenvalues -- 6.60030 6.60636 6.62330 6.64361 6.67256 Beta virt. eigenvalues -- 6.68318 6.71897 6.73637 6.76570 6.77956 Beta virt. eigenvalues -- 6.79599 6.83239 6.88135 6.89763 6.91401 Beta virt. eigenvalues -- 6.92163 6.96349 6.97605 7.00341 7.02173 Beta virt. eigenvalues -- 7.06597 7.07071 7.09762 7.11177 7.14067 Beta virt. eigenvalues -- 7.17449 7.20025 7.26405 7.32133 7.34836 Beta virt. eigenvalues -- 7.43559 7.45671 7.50716 7.53896 7.61523 Beta virt. eigenvalues -- 7.70756 7.86337 7.91523 7.97433 8.09494 Beta virt. eigenvalues -- 8.29748 8.38798 13.98627 14.78833 15.01937 Beta virt. eigenvalues -- 15.36299 16.93067 17.20592 17.80989 18.56181 Beta virt. eigenvalues -- 18.97924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.999888 0.352684 0.348899 0.470042 -0.103375 -0.101356 2 H 0.352684 0.403675 -0.026843 -0.010010 0.028660 0.007051 3 H 0.348899 -0.026843 0.442480 -0.033197 0.024765 -0.053276 4 H 0.470042 -0.010010 -0.033197 0.515848 -0.071735 -0.031049 5 C -0.103375 0.028660 0.024765 -0.071735 6.283967 0.136887 6 H -0.101356 0.007051 -0.053276 -0.031049 0.136887 0.617961 7 C -0.149631 -0.047708 -0.028848 -0.013436 -0.253275 -0.040520 8 C -0.007390 0.002138 -0.003759 0.008238 0.025960 0.015422 9 H -0.001243 0.004073 -0.000295 -0.000258 0.027114 0.002161 10 H -0.015615 -0.009492 -0.013681 0.003202 -0.052373 0.000191 11 C 0.007641 0.003473 0.002312 -0.000562 -0.019487 -0.003326 12 H 0.002643 0.000369 0.000120 -0.000001 0.000430 -0.000281 13 H -0.002129 -0.000203 -0.000086 -0.000163 0.000325 0.000325 14 H 0.003114 0.000336 0.000352 0.000158 -0.000623 -0.000854 15 O 0.032340 -0.000473 0.001814 0.008321 -0.313142 0.007164 16 O -0.014347 0.001914 0.015348 -0.065492 -0.065117 0.035456 17 H 0.002955 0.000738 -0.001671 0.004071 -0.005499 0.010733 18 H 0.012641 -0.001750 0.003887 -0.000751 -0.057444 -0.044952 19 O 0.002170 0.000360 0.009989 0.010676 0.019593 -0.035250 20 O 0.027082 0.001226 0.014161 -0.000350 -0.196406 0.105920 7 8 9 10 11 12 1 C -0.149631 -0.007390 -0.001243 -0.015615 0.007641 0.002643 2 H -0.047708 0.002138 0.004073 -0.009492 0.003473 0.000369 3 H -0.028848 -0.003759 -0.000295 -0.013681 0.002312 0.000120 4 H -0.013436 0.008238 -0.000258 0.003202 -0.000562 -0.000001 5 C -0.253275 0.025960 0.027114 -0.052373 -0.019487 0.000430 6 H -0.040520 0.015422 0.002161 0.000191 -0.003326 -0.000281 7 C 6.002553 -0.156195 0.020617 -0.049105 0.047200 -0.010732 8 C -0.156195 5.778540 0.387737 0.440301 -0.054977 0.013323 9 H 0.020617 0.387737 0.400507 -0.049476 -0.043093 0.004604 10 H -0.049105 0.440301 -0.049476 0.560536 -0.048794 -0.010895 11 C 0.047200 -0.054977 -0.043093 -0.048794 5.974879 0.367908 12 H -0.010732 0.013323 0.004604 -0.010895 0.367908 0.345695 13 H 0.009800 -0.049082 -0.009325 0.002018 0.445746 -0.015522 14 H -0.024186 0.019017 -0.005039 0.000331 0.390749 0.009734 15 O 0.023409 0.017134 -0.003447 -0.001424 0.003284 0.000395 16 O -0.023306 -0.004568 -0.002499 -0.001036 0.000505 -0.000051 17 H 0.002248 0.001095 0.000310 0.000206 -0.000120 -0.000025 18 H 0.288002 -0.084730 -0.017684 0.008806 -0.001479 -0.002110 19 O -0.152567 0.079249 -0.002412 0.015455 0.008796 -0.003111 20 O -0.036984 -0.010095 -0.001184 -0.005690 -0.003177 0.000303 13 14 15 16 17 18 1 C -0.002129 0.003114 0.032340 -0.014347 0.002955 0.012641 2 H -0.000203 0.000336 -0.000473 0.001914 0.000738 -0.001750 3 H -0.000086 0.000352 0.001814 0.015348 -0.001671 0.003887 4 H -0.000163 0.000158 0.008321 -0.065492 0.004071 -0.000751 5 C 0.000325 -0.000623 -0.313142 -0.065117 -0.005499 -0.057444 6 H 0.000325 -0.000854 0.007164 0.035456 0.010733 -0.044952 7 C 0.009800 -0.024186 0.023409 -0.023306 0.002248 0.288002 8 C -0.049082 0.019017 0.017134 -0.004568 0.001095 -0.084730 9 H -0.009325 -0.005039 -0.003447 -0.002499 0.000310 -0.017684 10 H 0.002018 0.000331 -0.001424 -0.001036 0.000206 0.008806 11 C 0.445746 0.390749 0.003284 0.000505 -0.000120 -0.001479 12 H -0.015522 0.009734 0.000395 -0.000051 -0.000025 -0.002110 13 H 0.383863 -0.004789 -0.000520 -0.000038 0.000032 -0.001089 14 H -0.004789 0.358206 0.001533 0.000332 -0.000054 -0.007087 15 O -0.000520 0.001533 8.824989 -0.139494 0.034810 0.005488 16 O -0.000038 0.000332 -0.139494 8.387178 0.139421 -0.003269 17 H 0.000032 -0.000054 0.034810 0.139421 0.654416 -0.002288 18 H -0.001089 -0.007087 0.005488 -0.003269 -0.002288 0.571047 19 O 0.000703 -0.003693 0.016258 -0.001052 -0.000374 -0.036533 20 O -0.000132 0.000235 -0.002643 0.008495 0.001186 0.026659 19 20 1 C 0.002170 0.027082 2 H 0.000360 0.001226 3 H 0.009989 0.014161 4 H 0.010676 -0.000350 5 C 0.019593 -0.196406 6 H -0.035250 0.105920 7 C -0.152567 -0.036984 8 C 0.079249 -0.010095 9 H -0.002412 -0.001184 10 H 0.015455 -0.005690 11 C 0.008796 -0.003177 12 H -0.003111 0.000303 13 H 0.000703 -0.000132 14 H -0.003693 0.000235 15 O 0.016258 -0.002643 16 O -0.001052 0.008495 17 H -0.000374 0.001186 18 H -0.036533 0.026659 19 O 8.736398 -0.168066 20 O -0.168066 8.763133 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.003902 0.003167 0.000345 0.001860 -0.063341 0.012436 2 H 0.003167 0.026749 -0.000935 -0.002945 0.002868 -0.002355 3 H 0.000345 -0.000935 -0.000280 0.001129 -0.006377 0.002463 4 H 0.001860 -0.002945 0.001129 0.006800 -0.001289 0.002252 5 C -0.063341 0.002868 -0.006377 -0.001289 0.902795 -0.009992 6 H 0.012436 -0.002355 0.002463 0.002252 -0.009992 -0.086271 7 C 0.010855 0.001146 -0.000691 0.000546 -0.002475 0.015871 8 C 0.000237 -0.002236 0.000552 0.000621 -0.009774 -0.003945 9 H -0.000791 0.001111 -0.000280 -0.000112 0.001771 -0.000407 10 H 0.001948 -0.002109 0.000894 0.000198 -0.006323 -0.000053 11 C -0.000883 0.000284 0.000147 -0.000088 0.002272 -0.000435 12 H 0.000211 0.000031 -0.000042 -0.000002 -0.000527 0.000184 13 H 0.000039 0.000030 -0.000002 0.000005 -0.000048 -0.000028 14 H -0.000026 -0.000029 -0.000020 0.000000 -0.000420 -0.000039 15 O 0.007870 0.000407 0.000215 -0.000378 -0.103511 0.008850 16 O 0.002170 -0.002785 0.000170 0.000629 -0.016033 0.000857 17 H -0.001166 0.000100 0.000048 -0.000079 0.004885 -0.000622 18 H 0.002306 -0.000108 0.000323 0.000214 -0.020027 -0.003399 19 O -0.003764 0.000492 -0.001128 -0.000428 -0.000305 0.001039 20 O 0.015252 -0.001324 0.002301 0.001137 -0.140001 -0.038151 7 8 9 10 11 12 1 C 0.010855 0.000237 -0.000791 0.001948 -0.000883 0.000211 2 H 0.001146 -0.002236 0.001111 -0.002109 0.000284 0.000031 3 H -0.000691 0.000552 -0.000280 0.000894 0.000147 -0.000042 4 H 0.000546 0.000621 -0.000112 0.000198 -0.000088 -0.000002 5 C -0.002475 -0.009774 0.001771 -0.006323 0.002272 -0.000527 6 H 0.015871 -0.003945 -0.000407 -0.000053 -0.000435 0.000184 7 C -0.016584 0.008054 0.006109 0.003606 0.002820 -0.003204 8 C 0.008054 0.010079 -0.004969 -0.001936 -0.003402 0.001794 9 H 0.006109 -0.004969 0.004970 -0.003181 0.000753 -0.000488 10 H 0.003606 -0.001936 -0.003181 -0.000687 -0.001061 0.001064 11 C 0.002820 -0.003402 0.000753 -0.001061 0.009622 -0.001871 12 H -0.003204 0.001794 -0.000488 0.001064 -0.001871 0.000807 13 H -0.000809 0.000136 -0.000294 0.000508 0.001102 -0.000208 14 H -0.000445 0.000638 -0.000406 0.000122 -0.000858 0.000281 15 O -0.003654 0.001254 0.000330 0.000748 -0.000551 0.000069 16 O 0.000460 0.000823 -0.000736 0.000554 -0.000115 -0.000004 17 H 0.000619 -0.000172 0.000063 -0.000067 0.000010 0.000001 18 H -0.006650 -0.000179 -0.002513 0.001508 -0.000656 0.000384 19 O 0.004603 0.000165 -0.000681 0.000759 -0.002161 0.001971 20 O -0.001981 0.004287 -0.001015 0.001926 0.000088 -0.000007 13 14 15 16 17 18 1 C 0.000039 -0.000026 0.007870 0.002170 -0.001166 0.002306 2 H 0.000030 -0.000029 0.000407 -0.002785 0.000100 -0.000108 3 H -0.000002 -0.000020 0.000215 0.000170 0.000048 0.000323 4 H 0.000005 0.000000 -0.000378 0.000629 -0.000079 0.000214 5 C -0.000048 -0.000420 -0.103511 -0.016033 0.004885 -0.020027 6 H -0.000028 -0.000039 0.008850 0.000857 -0.000622 -0.003399 7 C -0.000809 -0.000445 -0.003654 0.000460 0.000619 -0.006650 8 C 0.000136 0.000638 0.001254 0.000823 -0.000172 -0.000179 9 H -0.000294 -0.000406 0.000330 -0.000736 0.000063 -0.002513 10 H 0.000508 0.000122 0.000748 0.000554 -0.000067 0.001508 11 C 0.001102 -0.000858 -0.000551 -0.000115 0.000010 -0.000656 12 H -0.000208 0.000281 0.000069 -0.000004 0.000001 0.000384 13 H 0.000021 0.000087 0.000018 -0.000008 0.000001 0.000002 14 H 0.000087 0.000526 -0.000029 0.000020 -0.000003 0.000244 15 O 0.000018 -0.000029 0.184464 -0.007711 0.000310 0.003630 16 O -0.000008 0.000020 -0.007711 0.019238 -0.002938 0.001163 17 H 0.000001 -0.000003 0.000310 -0.002938 0.001004 0.000004 18 H 0.000002 0.000244 0.003630 0.001163 0.000004 0.013802 19 O 0.000057 0.000202 0.000859 -0.000137 0.000008 -0.001227 20 O -0.000017 0.000082 0.014111 0.002439 -0.000389 0.009901 19 20 1 C -0.003764 0.015252 2 H 0.000492 -0.001324 3 H -0.001128 0.002301 4 H -0.000428 0.001137 5 C -0.000305 -0.140001 6 H 0.001039 -0.038151 7 C 0.004603 -0.001981 8 C 0.000165 0.004287 9 H -0.000681 -0.001015 10 H 0.000759 0.001926 11 C -0.002161 0.000088 12 H 0.001971 -0.000007 13 H 0.000057 -0.000017 14 H 0.000202 0.000082 15 O 0.000859 0.014111 16 O -0.000137 0.002439 17 H 0.000008 -0.000389 18 H -0.001227 0.009901 19 O 0.025868 -0.020997 20 O -0.020997 0.562125 Mulliken charges and spin densities: 1 2 1 C -0.867013 -0.007374 2 H 0.289781 0.021558 3 H 0.297528 -0.001169 4 H 0.206449 0.010069 5 C 0.590772 0.534149 6 H 0.371593 -0.101745 7 C 0.592666 0.018195 8 C -0.417359 0.002029 9 H 0.288831 -0.000765 10 H 0.226535 -0.001580 11 C -1.077478 0.005017 12 H 0.297204 0.000443 13 H 0.240264 0.000592 14 H 0.262228 -0.000076 15 O -0.515799 0.107301 16 O -0.268380 -0.001944 17 H 0.157808 0.001618 18 H 0.344635 -0.001280 19 O -0.496591 0.005196 20 O -0.523676 0.409767 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.073255 0.023084 5 C 0.590772 0.534149 7 C 0.937301 0.016914 8 C 0.098008 -0.000316 11 C -0.277781 0.005976 15 O -0.515799 0.107301 16 O -0.110572 -0.000326 19 O -0.496591 0.005196 20 O -0.152083 0.308022 APT charges: 1 1 C -1.922120 2 H 0.626490 3 H 0.502242 4 H 0.743620 5 C 0.391995 6 H 0.489107 7 C -0.404805 8 C -0.619810 9 H 0.529361 10 H 0.510609 11 C -2.528845 12 H 0.592789 13 H 0.962569 14 H 0.584989 15 O -0.131312 16 O -0.940749 17 H 0.816319 18 H 0.613803 19 O -0.257597 20 O -0.558654 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049768 5 C 0.391995 7 C 0.208998 8 C 0.420160 11 C -0.388498 15 O -0.131312 16 O -0.124430 19 O -0.257597 20 O -0.069547 Electronic spatial extent (au): = 1437.9554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5955 Y= -3.0861 Z= -0.1575 Tot= 3.4777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.4524 YY= -62.8726 ZZ= -51.3825 XY= -3.9235 XZ= 3.3873 YZ= 0.6099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7834 YY= -8.6368 ZZ= 2.8533 XY= -3.9235 XZ= 3.3873 YZ= 0.6099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9498 YYY= -11.4958 ZZZ= -6.9316 XYY= -5.4671 XXY= -0.5710 XXZ= -19.3993 XZZ= -14.1322 YZZ= -0.3955 YYZ= 0.3889 XYZ= -2.6685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1001.0439 YYYY= -474.0877 ZZZZ= -240.0480 XXXY= 20.5295 XXXZ= 85.2056 YYYX= 6.8819 YYYZ= 1.6833 ZZZX= 22.7289 ZZZY= 6.5131 XXYY= -261.7646 XXZZ= -191.3914 YYZZ= -116.3657 XXYZ= 9.3600 YYXZ= 6.1406 ZZXY= 10.4789 N-N= 5.010645872685D+02 E-N=-2.168812143062D+03 KE= 4.946236474108D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 104.767 7.689 100.848 1.306 -1.684 85.210 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00780 8.76964 3.12922 2.92524 2 H(1) 0.01436 64.16946 22.89726 21.40463 3 H(1) 0.00000 -0.01645 -0.00587 -0.00549 4 H(1) 0.00426 19.05623 6.79974 6.35647 5 C(13) 0.05748 64.61435 23.05601 21.55303 6 H(1) -0.01441 -64.43329 -22.99140 -21.49263 7 C(13) -0.01581 -17.77800 -6.34363 -5.93010 8 C(13) 0.00344 3.87257 1.38183 1.29175 9 H(1) 0.00021 0.95975 0.34246 0.32014 10 H(1) -0.00018 -0.81510 -0.29085 -0.27189 11 C(13) 0.00140 1.57900 0.56343 0.52670 12 H(1) -0.00006 -0.26955 -0.09618 -0.08991 13 H(1) 0.00025 1.10739 0.39514 0.36939 14 H(1) 0.00000 -0.00948 -0.00338 -0.00316 15 O(17) 0.02276 -13.79788 -4.92342 -4.60248 16 O(17) 0.01556 -9.43373 -3.36619 -3.14675 17 H(1) 0.00033 1.49547 0.53362 0.49883 18 H(1) -0.00032 -1.42026 -0.50678 -0.47375 19 O(17) 0.03968 -24.05238 -8.58249 -8.02301 20 O(17) 0.04015 -24.33856 -8.68460 -8.11847 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.019564 -0.007640 0.027204 2 Atom -0.007036 0.003340 0.003696 3 Atom -0.007491 -0.005035 0.012526 4 Atom 0.002246 -0.006681 0.004435 5 Atom -0.228973 0.524680 -0.295708 6 Atom -0.032983 0.125623 -0.092640 7 Atom 0.029414 -0.001656 -0.027758 8 Atom 0.007532 -0.000394 -0.007138 9 Atom 0.000517 0.003882 -0.004399 10 Atom 0.002413 -0.001441 -0.000972 11 Atom 0.007266 -0.003077 -0.004189 12 Atom 0.002898 -0.000664 -0.002234 13 Atom 0.001233 0.000066 -0.001298 14 Atom 0.001396 -0.000635 -0.000761 15 Atom -0.327737 0.584327 -0.256590 16 Atom 0.006839 0.017012 -0.023851 17 Atom 0.006640 -0.004273 -0.002367 18 Atom 0.000931 -0.001993 0.001063 19 Atom -0.002535 -0.089607 0.092142 20 Atom 0.654701 -0.007586 -0.647115 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001044 -0.005210 -0.026395 2 Atom 0.000708 -0.001387 -0.005222 3 Atom 0.001262 0.003480 0.000134 4 Atom 0.001109 -0.011395 -0.000794 5 Atom -0.280065 0.052726 -0.168951 6 Atom 0.092341 -0.018251 -0.043610 7 Atom 0.020547 0.002320 -0.001056 8 Atom -0.011918 0.006548 -0.004872 9 Atom -0.004746 -0.000105 -0.000200 10 Atom -0.003257 0.003350 -0.002406 11 Atom -0.001649 -0.001688 0.000012 12 Atom -0.001263 0.000061 -0.000036 13 Atom -0.001464 0.000086 -0.000375 14 Atom -0.001609 -0.001455 0.000673 15 Atom -0.050761 0.008892 -0.302601 16 Atom -0.083814 0.011058 0.015859 17 Atom 0.001109 0.004526 0.001779 18 Atom -0.001569 -0.008956 0.003969 19 Atom 0.038951 -0.150675 0.013495 20 Atom 1.179592 -0.656366 -0.507413 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0227 -3.048 -1.088 -1.017 0.4905 0.7482 0.4468 1 C(13) Bbb -0.0191 -2.565 -0.915 -0.855 0.8675 -0.4678 -0.1690 Bcc 0.0418 5.613 2.003 1.872 -0.0826 -0.4705 0.8785 Baa -0.0072 -3.848 -1.373 -1.284 0.9923 -0.0054 0.1236 2 H(1) Bbb -0.0017 -0.891 -0.318 -0.297 -0.0813 0.7247 0.6843 Bcc 0.0089 4.739 1.691 1.581 -0.0933 -0.6891 0.7187 Baa -0.0085 -4.540 -1.620 -1.514 0.9309 -0.3323 -0.1519 3 H(1) Bbb -0.0046 -2.460 -0.878 -0.821 0.3247 0.9430 -0.0733 Bcc 0.0131 7.000 2.498 2.335 0.1676 0.0189 0.9857 Baa -0.0082 -4.357 -1.555 -1.453 0.7330 -0.2000 0.6502 4 H(1) Bbb -0.0067 -3.577 -1.276 -1.193 0.1075 0.9779 0.1796 Bcc 0.0149 7.934 2.831 2.646 -0.6717 -0.0617 0.7382 Baa -0.3299 -44.266 -15.795 -14.766 0.2682 0.2707 0.9246 5 C(13) Bbb -0.3206 -43.019 -15.350 -14.349 0.9127 0.2357 -0.3338 Bcc 0.6505 87.285 31.145 29.115 -0.3083 0.9334 -0.1838 Baa -0.1010 -53.909 -19.236 -17.982 0.0156 0.1828 0.9830 6 H(1) Bbb -0.0753 -40.178 -14.336 -13.402 0.9119 -0.4059 0.0609 Bcc 0.1763 94.087 33.572 31.384 0.4101 0.8955 -0.1730 Baa -0.0280 -3.763 -1.343 -1.255 -0.0752 0.0983 0.9923 7 C(13) Bbb -0.0116 -1.562 -0.557 -0.521 -0.4388 0.8904 -0.1215 Bcc 0.0397 5.324 1.900 1.776 0.8954 0.4445 0.0238 Baa -0.0097 -1.306 -0.466 -0.436 -0.1515 0.2983 0.9424 8 C(13) Bbb -0.0090 -1.204 -0.430 -0.402 0.6165 0.7737 -0.1458 Bcc 0.0187 2.510 0.896 0.837 0.7726 -0.5589 0.3011 Baa -0.0044 -2.361 -0.843 -0.788 0.0972 0.0794 0.9921 9 H(1) Bbb -0.0028 -1.500 -0.535 -0.500 0.8110 0.5715 -0.1252 Bcc 0.0072 3.861 1.378 1.288 -0.5769 0.8168 -0.0088 Baa -0.0036 -1.942 -0.693 -0.648 0.1021 0.7992 0.5924 10 H(1) Bbb -0.0029 -1.537 -0.548 -0.513 0.6524 0.3957 -0.6463 Bcc 0.0065 3.479 1.242 1.161 0.7509 -0.4525 0.4810 Baa -0.0045 -0.601 -0.214 -0.200 0.1655 0.1868 0.9684 11 C(13) Bbb -0.0033 -0.440 -0.157 -0.147 0.1186 0.9710 -0.2076 Bcc 0.0078 1.041 0.371 0.347 0.9791 -0.1492 -0.1385 Baa -0.0022 -1.192 -0.425 -0.398 -0.0077 0.0164 0.9998 12 H(1) Bbb -0.0011 -0.569 -0.203 -0.190 0.3037 0.9527 -0.0133 Bcc 0.0033 1.761 0.628 0.587 0.9528 -0.3035 0.0124 Baa -0.0015 -0.774 -0.276 -0.258 0.1940 0.4080 0.8922 13 H(1) Bbb -0.0008 -0.425 -0.152 -0.142 0.5364 0.7174 -0.4446 Bcc 0.0022 1.199 0.428 0.400 0.8214 -0.5648 0.0797 Baa -0.0016 -0.851 -0.304 -0.284 0.5870 0.6126 0.5294 14 H(1) Bbb -0.0014 -0.733 -0.262 -0.245 0.0111 -0.6599 0.7513 Bcc 0.0030 1.584 0.565 0.528 0.8095 -0.4351 -0.3941 Baa -0.3561 25.768 9.195 8.595 0.2652 0.3083 0.9136 15 O(17) Bbb -0.3284 23.759 8.478 7.925 0.9629 -0.0352 -0.2676 Bcc 0.6845 -49.528 -17.673 -16.521 -0.0504 0.9506 -0.3062 Baa -0.0786 5.687 2.029 1.897 0.6830 0.6530 -0.3272 16 O(17) Bbb -0.0174 1.261 0.450 0.421 0.2610 0.2002 0.9444 Bcc 0.0960 -6.948 -2.479 -2.318 -0.6822 0.7304 0.0337 Baa -0.0056 -2.980 -1.063 -0.994 0.1749 0.7368 -0.6531 17 H(1) Bbb -0.0032 -1.687 -0.602 -0.563 -0.3743 0.6633 0.6480 Bcc 0.0087 4.667 1.665 1.557 0.9106 0.1311 0.3918 Baa -0.0085 -4.515 -1.611 -1.506 0.6359 -0.2857 0.7170 18 H(1) Bbb -0.0027 -1.427 -0.509 -0.476 0.4064 0.9137 0.0036 Bcc 0.0111 5.942 2.120 1.982 -0.6561 0.2891 0.6971 Baa -0.1426 10.320 3.683 3.443 0.6576 -0.5993 0.4565 19 O(17) Bbb -0.0606 4.387 1.565 1.463 0.4615 0.7994 0.3846 Bcc 0.2033 -14.707 -5.248 -4.906 -0.5954 -0.0422 0.8023 Baa -0.9275 67.111 23.947 22.386 0.0746 0.4066 0.9106 20 O(17) Bbb -0.8995 65.084 23.224 21.710 -0.6514 0.7112 -0.2642 Bcc 1.8269 -132.195 -47.171 -44.096 0.7550 0.5734 -0.3179 --------------------------------------------------------------------------------- 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 0.000182344 0.000802099 -0.000333793 2 1 0.000152661 0.003881794 -0.002086262 3 1 -0.001787350 -0.001778032 -0.002730150 4 1 0.003660782 -0.000812766 -0.001136574 5 6 -0.000781092 -0.008929384 -0.003847279 6 1 0.008375271 0.008089328 -0.001835721 7 6 0.000898684 0.007956915 0.003739772 8 6 -0.000727906 0.000297374 -0.000510024 9 1 0.001493469 0.003639643 0.000625842 10 1 -0.000312130 0.000083320 -0.003579787 11 6 -0.000822038 0.000022288 0.000056757 12 1 -0.002273606 -0.003172401 -0.000694991 13 1 -0.002572196 0.003118586 -0.001477678 14 1 -0.000563858 0.000523740 0.004023088 15 8 -0.010765630 0.003372823 0.010682289 16 8 0.011809414 0.002889798 -0.014320646 17 1 0.005342013 -0.001070641 0.010583356 18 1 -0.000271966 -0.000176560 0.003063158 19 8 -0.013364373 0.000336207 -0.006838156 20 8 0.002327507 -0.019074129 0.006616797 ------------------------------------------------------------------- Cartesian Forces: Max 0.019074129 RMS 0.005518039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017598989 RMS 0.003736188 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 --- -0.08443 0.00081 0.00193 0.00235 0.00272 Eigenvalues --- 0.00416 0.00685 0.01212 0.02598 0.02956 Eigenvalues --- 0.03207 0.03631 0.03795 0.04288 0.04404 Eigenvalues --- 0.04507 0.04539 0.04884 0.06037 0.06803 Eigenvalues --- 0.07251 0.10123 0.10387 0.11206 0.12062 Eigenvalues --- 0.12094 0.12518 0.13650 0.13948 0.14515 Eigenvalues --- 0.15970 0.16849 0.17489 0.19738 0.20061 Eigenvalues --- 0.23556 0.25012 0.26428 0.27796 0.27913 Eigenvalues --- 0.28482 0.29973 0.32085 0.32318 0.32489 Eigenvalues --- 0.32563 0.32726 0.32984 0.33199 0.33717 Eigenvalues --- 0.33738 0.34220 0.44462 0.48749 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 0.73863 -0.59804 -0.13898 0.10952 -0.07947 D5 D2 D8 A35 D24 1 0.07509 0.07077 0.06752 -0.06158 -0.06130 RFO step: Lambda0=6.838496135D-04 Lambda=-4.70919039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03377350 RMS(Int)= 0.00168622 Iteration 2 RMS(Cart)= 0.00155179 RMS(Int)= 0.00004882 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00004868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07757 -0.00423 0.00000 -0.01255 -0.01255 2.06502 R2 2.06686 -0.00363 0.00000 -0.01032 -0.01032 2.05653 R3 2.06437 -0.00389 0.00000 -0.01182 -0.01182 2.05255 R4 2.84892 -0.00687 0.00000 -0.01520 -0.01520 2.83372 R5 2.54209 -0.00147 0.00000 -0.07504 -0.07499 2.46710 R6 2.93638 -0.00945 0.00000 -0.02180 -0.02167 2.91470 R7 2.61314 -0.01073 0.00000 -0.01783 -0.01783 2.59531 R8 2.38598 -0.01192 0.00000 0.03868 0.03862 2.42461 R9 2.88161 -0.00719 0.00000 -0.02127 -0.02127 2.86035 R10 2.07870 -0.00306 0.00000 -0.00728 -0.00728 2.07142 R11 2.70574 -0.01034 0.00000 -0.03247 -0.03248 2.67326 R12 2.07547 -0.00397 0.00000 -0.01166 -0.01166 2.06382 R13 2.07234 -0.00356 0.00000 -0.01024 -0.01024 2.06210 R14 2.90073 -0.00649 0.00000 -0.02066 -0.02066 2.88007 R15 2.06865 -0.00393 0.00000 -0.01096 -0.01096 2.05769 R16 2.07100 -0.00429 0.00000 -0.01259 -0.01259 2.05841 R17 2.07304 -0.00406 0.00000 -0.01168 -0.01168 2.06136 R18 2.75811 -0.01760 0.00000 -0.07153 -0.07153 2.68658 R19 1.84279 -0.01189 0.00000 -0.02486 -0.02486 1.81793 R20 2.70644 -0.01410 0.00000 -0.07266 -0.07279 2.63365 A1 1.90198 0.00095 0.00000 0.00168 0.00164 1.90362 A2 1.88663 0.00097 0.00000 0.00598 0.00599 1.89261 A3 1.93597 -0.00154 0.00000 -0.00722 -0.00724 1.92873 A4 1.89944 0.00062 0.00000 0.00351 0.00352 1.90296 A5 1.90026 -0.00086 0.00000 -0.00622 -0.00624 1.89402 A6 1.93893 -0.00007 0.00000 0.00254 0.00254 1.94147 A7 1.90088 0.00033 0.00000 -0.00395 -0.00396 1.89692 A8 2.08706 -0.00073 0.00000 -0.02151 -0.02156 2.06550 A9 2.04977 -0.00001 0.00000 0.00110 0.00113 2.05090 A10 1.52526 -0.00141 0.00000 0.00877 0.00883 1.53409 A11 1.96426 0.00045 0.00000 0.00959 0.00949 1.97375 A12 1.87029 0.00107 0.00000 0.00895 0.00881 1.87910 A13 2.33340 -0.00255 0.00000 -0.02137 -0.02129 2.31211 A14 2.04436 -0.00208 0.00000 -0.00790 -0.00796 2.03640 A15 1.87068 0.00055 0.00000 -0.00076 -0.00077 1.86991 A16 1.78660 0.00058 0.00000 -0.00426 -0.00413 1.78247 A17 1.93698 0.00068 0.00000 -0.00009 -0.00012 1.93686 A18 1.90739 0.00048 0.00000 0.00706 0.00697 1.91436 A19 1.90969 -0.00018 0.00000 0.00658 0.00656 1.91625 A20 1.87601 0.00035 0.00000 -0.00029 -0.00028 1.87573 A21 1.90548 0.00016 0.00000 -0.00224 -0.00223 1.90325 A22 1.97081 -0.00158 0.00000 -0.00491 -0.00491 1.96590 A23 1.86858 -0.00012 0.00000 0.00081 0.00080 1.86938 A24 1.91862 0.00055 0.00000 0.00334 0.00333 1.92194 A25 1.92106 0.00070 0.00000 0.00347 0.00346 1.92452 A26 1.94052 -0.00058 0.00000 -0.00341 -0.00342 1.93711 A27 1.92890 -0.00019 0.00000 0.00353 0.00353 1.93244 A28 1.94007 -0.00062 0.00000 -0.00399 -0.00400 1.93607 A29 1.88715 0.00046 0.00000 0.00125 0.00126 1.88841 A30 1.88344 0.00051 0.00000 0.00061 0.00059 1.88403 A31 1.88161 0.00049 0.00000 0.00224 0.00225 1.88386 A32 1.92637 -0.00326 0.00000 0.00378 0.00378 1.93015 A33 1.72244 -0.00050 0.00000 0.02125 0.02125 1.74369 A34 1.81358 0.00035 0.00000 0.00267 0.00257 1.81615 A35 1.62195 0.00265 0.00000 0.00607 0.00586 1.62781 D1 -3.01125 0.00107 0.00000 0.00642 0.00632 -3.00492 D2 -1.30085 -0.00076 0.00000 0.00556 0.00560 -1.29525 D3 1.01367 0.00013 0.00000 -0.00442 -0.00440 1.00927 D4 -0.91844 0.00075 0.00000 0.00010 0.00003 -0.91841 D5 0.79196 -0.00109 0.00000 -0.00076 -0.00070 0.79126 D6 3.10649 -0.00020 0.00000 -0.01075 -0.01070 3.09579 D7 1.17306 0.00092 0.00000 0.00201 0.00193 1.17499 D8 2.88346 -0.00092 0.00000 0.00115 0.00120 2.88466 D9 -1.08520 -0.00003 0.00000 -0.00883 -0.00880 -1.09400 D10 1.87925 -0.00099 0.00000 -0.02098 -0.02099 1.85826 D11 -0.22293 0.00027 0.00000 -0.00068 -0.00067 -0.22360 D12 -2.09933 -0.00034 0.00000 -0.01489 -0.01493 -2.11426 D13 0.72798 0.00025 0.00000 0.00929 0.00931 0.73729 D14 2.91699 0.00009 0.00000 0.00264 0.00265 2.91964 D15 -1.35751 0.00036 0.00000 0.00780 0.00783 -1.34968 D16 2.65338 -0.00031 0.00000 0.00639 0.00636 2.65974 D17 -1.44079 -0.00047 0.00000 -0.00026 -0.00031 -1.44109 D18 0.56789 -0.00020 0.00000 0.00490 0.00488 0.57277 D19 -1.66099 -0.00020 0.00000 0.01995 0.01999 -1.64099 D20 0.52803 -0.00036 0.00000 0.01330 0.01333 0.54136 D21 2.53671 -0.00009 0.00000 0.01846 0.01851 2.55522 D22 0.65315 0.00012 0.00000 -0.00224 -0.00219 0.65096 D23 -1.57498 -0.00079 0.00000 -0.00686 -0.00679 -1.58177 D24 3.06073 0.00019 0.00000 -0.02403 -0.02414 3.03659 D25 -0.23612 -0.00051 0.00000 -0.00529 -0.00534 -0.24146 D26 0.97549 0.00001 0.00000 -0.00706 -0.00708 0.96841 D27 -1.04564 -0.00011 0.00000 -0.00670 -0.00671 -1.05236 D28 3.09454 -0.00005 0.00000 -0.00616 -0.00618 3.08836 D29 -1.18011 0.00033 0.00000 0.00038 0.00038 -1.17973 D30 3.08195 0.00020 0.00000 0.00074 0.00075 3.08270 D31 0.93895 0.00027 0.00000 0.00129 0.00128 0.94023 D32 2.99547 -0.00020 0.00000 -0.01237 -0.01235 2.98311 D33 0.97434 -0.00033 0.00000 -0.01201 -0.01199 0.96235 D34 -1.16866 -0.00026 0.00000 -0.01147 -0.01145 -1.18011 D35 -0.80229 -0.00086 0.00000 -0.01027 -0.01031 -0.81260 D36 -2.98124 0.00100 0.00000 -0.00211 -0.00209 -2.98334 D37 1.17778 -0.00003 0.00000 -0.01059 -0.01060 1.16717 D38 1.07534 -0.00014 0.00000 -0.00454 -0.00454 1.07080 D39 -3.11196 -0.00007 0.00000 -0.00286 -0.00286 -3.11482 D40 -1.02334 0.00002 0.00000 -0.00032 -0.00032 -1.02366 D41 -3.11308 -0.00036 0.00000 -0.00584 -0.00584 -3.11891 D42 -1.01719 -0.00029 0.00000 -0.00415 -0.00416 -1.02135 D43 1.07143 -0.00020 0.00000 -0.00161 -0.00162 1.06981 D44 -1.05896 0.00024 0.00000 -0.00075 -0.00074 -1.05970 D45 1.03693 0.00031 0.00000 0.00094 0.00094 1.03787 D46 3.12555 0.00040 0.00000 0.00347 0.00347 3.12903 D47 2.46654 -0.00073 0.00000 -0.13981 -0.13981 2.32673 D48 0.60797 0.00102 0.00000 0.00986 0.00979 0.61776 Item Value Threshold Converged? Maximum Force 0.017599 0.000450 NO RMS Force 0.003736 0.000300 NO Maximum Displacement 0.139858 0.001800 NO RMS Displacement 0.033932 0.001200 NO Predicted change in Energy=-2.103084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125671 -0.152041 1.557812 2 1 0 -0.999880 -1.207638 1.810826 3 1 0 -0.446171 0.442602 2.165277 4 1 0 -2.148014 0.136159 1.784750 5 6 0 -0.802881 0.083863 0.112552 6 1 0 -0.801139 1.370101 -0.111082 7 6 0 0.677541 0.064132 -0.319814 8 6 0 1.545039 -1.023822 0.275905 9 1 0 1.070498 -1.981441 0.051158 10 1 0 1.554375 -0.917227 1.361861 11 6 0 2.968289 -1.003382 -0.268820 12 1 0 3.462888 -0.062558 -0.032424 13 1 0 3.556540 -1.813957 0.159462 14 1 0 2.972224 -1.122015 -1.353165 15 8 0 -1.519202 -0.624140 -0.821144 16 8 0 -2.873465 -0.763750 -0.411704 17 1 0 -3.319222 -0.526328 -1.230480 18 1 0 0.693649 0.023132 -1.415077 19 8 0 1.132192 1.329829 0.118904 20 8 0 0.144738 2.212932 -0.313961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092760 0.000000 3 H 1.088271 1.776379 0.000000 4 H 1.086160 1.767677 1.770587 0.000000 5 C 1.499541 2.142644 2.114147 2.146710 0.000000 6 H 2.281983 3.221485 2.483559 2.632654 1.305535 7 C 2.612238 2.995124 2.753478 3.523938 1.542394 8 C 3.088038 2.977647 3.112080 4.154613 2.601226 9 H 3.231079 2.825184 3.556089 4.224736 2.789050 10 H 2.794021 2.609622 2.548881 3.872485 2.849493 11 C 4.563100 4.484753 4.435564 5.629588 3.943256 12 H 4.857133 4.962366 4.512850 5.901172 4.270743 13 H 5.161439 4.884217 5.013685 6.243913 4.754836 14 H 5.119315 5.078955 5.149066 6.135662 4.225386 15 O 2.457067 2.745439 3.347842 2.786422 1.373380 16 O 2.703325 2.940578 3.740037 2.482041 2.297958 17 H 3.567398 3.884981 4.552407 3.301852 2.916855 18 H 3.489797 3.845684 3.780751 4.280971 2.139378 19 O 3.060122 3.721165 2.732406 3.867770 2.301516 20 O 3.272701 4.186308 3.103202 3.738220 2.369141 6 7 8 9 10 6 H 0.000000 7 C 1.983839 0.000000 8 C 3.374193 1.513631 0.000000 9 H 3.842158 2.115752 1.092124 0.000000 10 H 3.598594 2.135400 1.091215 1.756313 0.000000 11 C 4.457229 2.527788 1.524068 2.158841 2.160022 12 H 4.498958 2.802999 2.167312 3.068001 2.513347 13 H 5.403775 3.470671 2.164257 2.494030 2.501710 14 H 4.689529 2.782145 2.168034 2.515413 3.069789 15 O 2.235353 2.355999 3.279151 3.051184 3.781308 16 O 2.989687 3.647393 4.479243 4.153535 4.772301 17 H 3.345181 4.141506 5.116418 4.798916 5.533985 18 H 2.397732 1.096149 2.163423 2.512006 3.055571 19 O 1.947379 1.414626 2.394737 3.312538 2.602391 20 O 1.283046 2.213877 3.575662 4.310813 3.820124 11 12 13 14 15 11 C 0.000000 12 H 1.088881 0.000000 13 H 1.089264 1.764366 0.000000 14 H 1.090822 1.762826 1.763023 0.000000 15 O 4.537230 5.075301 5.304753 4.550147 0.000000 16 O 5.848412 6.386305 6.540193 5.931845 1.421676 17 H 6.378492 6.902712 7.132042 6.320775 1.848566 18 H 2.746202 3.096411 3.748362 2.550902 2.380845 19 O 2.994237 2.719152 3.970201 3.400624 3.425139 20 O 4.280088 4.033267 5.299090 4.494051 3.327898 16 17 18 19 20 16 O 0.000000 17 H 0.962010 0.000000 18 H 3.788171 4.054518 0.000000 19 O 4.550814 5.008118 2.062249 0.000000 20 O 4.240252 4.510274 2.511768 1.393668 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 -1.123883 -0.131214 1.563795 2 1 0 -1.005182 -1.187120 1.818937 3 1 0 -0.437439 0.459689 2.167089 4 1 0 -2.143078 0.165380 1.794050 5 6 0 -0.805032 0.098652 0.116688 6 1 0 -0.794320 1.384284 -0.110152 7 6 0 0.673468 0.066498 -0.321471 8 6 0 1.534959 -1.026614 0.273524 9 1 0 1.052205 -1.981113 0.053037 10 1 0 1.549422 -0.917423 1.359166 11 6 0 2.956151 -1.018436 -0.276868 12 1 0 3.458881 -0.080857 -0.044770 13 1 0 3.539867 -1.832445 0.151104 14 1 0 2.954874 -1.139761 -1.360921 15 8 0 -1.530458 -0.606128 -0.812406 16 8 0 -2.884116 -0.734334 -0.397274 17 1 0 -3.331286 -0.495512 -1.214872 18 1 0 0.684914 0.022682 -1.416684 19 8 0 1.139543 1.329743 0.112295 20 8 0 0.157176 2.219330 -0.318864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417014 1.0645191 0.8892084 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 506.8570720759 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 = 506.8454090894 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.03D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002115 -0.000987 0.001963 Ang= 0.35 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) = -497.812274572 A.U. after 16 cycles NFock= 16 Conv=0.93D-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 -0.000000207 -0.000152848 0.000105676 2 1 0.000008298 -0.000012053 0.000068285 3 1 0.000005272 -0.000017451 0.000030999 4 1 0.000003403 0.000022926 -0.000002923 5 6 0.000011015 0.000352915 0.000100503 6 1 -0.000204199 -0.000045384 -0.000162663 7 6 -0.000028316 -0.000774664 -0.000188537 8 6 0.000041561 -0.000169902 -0.000018009 9 1 -0.000051944 0.000021881 0.000016511 10 1 0.000033194 0.000025493 -0.000018456 11 6 0.000066561 -0.000054717 -0.000030720 12 1 0.000005574 0.000019769 -0.000016450 13 1 0.000027909 -0.000001259 0.000018185 14 1 -0.000003209 -0.000000757 -0.000012590 15 8 0.001707540 -0.000485368 -0.000352438 16 8 -0.001573957 -0.000632774 0.000452804 17 1 -0.000428571 0.000451925 -0.000192059 18 1 -0.000010121 0.000072066 0.000034229 19 8 0.000587706 -0.000084877 0.000546789 20 8 -0.000197511 0.001465078 -0.000379136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707540 RMS 0.000422291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000325 RMS 0.000281740 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 --- -0.08580 -0.00175 0.00193 0.00234 0.00269 Eigenvalues --- 0.00407 0.00686 0.01210 0.02595 0.02961 Eigenvalues --- 0.03207 0.03631 0.03795 0.04288 0.04404 Eigenvalues --- 0.04507 0.04539 0.04885 0.06037 0.06803 Eigenvalues --- 0.07250 0.10122 0.10397 0.11224 0.12064 Eigenvalues --- 0.12093 0.12528 0.13653 0.13949 0.14515 Eigenvalues --- 0.15970 0.16851 0.17683 0.19794 0.20069 Eigenvalues --- 0.23585 0.25196 0.26752 0.27798 0.27966 Eigenvalues --- 0.28652 0.30140 0.32097 0.32321 0.32498 Eigenvalues --- 0.32576 0.32734 0.32984 0.33217 0.33722 Eigenvalues --- 0.33749 0.34245 0.44783 0.48826 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73898 0.59442 0.13844 -0.11168 0.07830 D5 D2 D8 A35 D24 1 -0.07565 -0.07177 -0.06819 0.06695 0.06384 RFO step: Lambda0=1.224518076D-07 Lambda=-2.02734543D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02736890 RMS(Int)= 0.05357960 Iteration 2 RMS(Cart)= 0.03152581 RMS(Int)= 0.03408841 Iteration 3 RMS(Cart)= 0.03223037 RMS(Int)= 0.01462565 Iteration 4 RMS(Cart)= 0.02378283 RMS(Int)= 0.00179418 Iteration 5 RMS(Cart)= 0.00165010 RMS(Int)= 0.00002324 Iteration 6 RMS(Cart)= 0.00000436 RMS(Int)= 0.00002310 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06502 0.00003 0.00000 0.00008 0.00008 2.06509 R2 2.05653 0.00001 0.00000 -0.00011 -0.00011 2.05642 R3 2.05255 0.00000 0.00000 -0.00068 -0.00068 2.05187 R4 2.83372 0.00022 0.00000 -0.00050 -0.00050 2.83322 R5 2.46710 0.00063 0.00000 0.02575 0.02572 2.49283 R6 2.91470 0.00019 0.00000 0.00031 0.00030 2.91501 R7 2.59531 0.00056 0.00000 0.01067 0.01067 2.60598 R8 2.42461 0.00064 0.00000 -0.01437 -0.01438 2.41023 R9 2.86035 0.00016 0.00000 0.00035 0.00035 2.86069 R10 2.07142 -0.00004 0.00000 -0.00101 -0.00101 2.07041 R11 2.67326 0.00074 0.00000 0.00639 0.00638 2.67963 R12 2.06382 0.00000 0.00000 -0.00046 -0.00046 2.06335 R13 2.06210 -0.00002 0.00000 -0.00027 -0.00027 2.06183 R14 2.88007 0.00011 0.00000 0.00022 0.00022 2.88029 R15 2.05769 0.00002 0.00000 0.00009 0.00009 2.05778 R16 2.05841 0.00002 0.00000 -0.00023 -0.00023 2.05818 R17 2.06136 0.00001 0.00000 -0.00025 -0.00025 2.06111 R18 2.68658 0.00200 0.00000 0.00836 0.00836 2.69493 R19 1.81793 0.00047 0.00000 0.00364 0.00364 1.82158 R20 2.63365 0.00096 0.00000 0.01052 0.01056 2.64421 A1 1.90362 -0.00006 0.00000 -0.00170 -0.00170 1.90192 A2 1.89261 -0.00002 0.00000 -0.00030 -0.00030 1.89231 A3 1.92873 0.00009 0.00000 -0.00265 -0.00265 1.92608 A4 1.90296 -0.00001 0.00000 0.00329 0.00329 1.90625 A5 1.89402 0.00003 0.00000 0.00243 0.00243 1.89645 A6 1.94147 -0.00003 0.00000 -0.00103 -0.00103 1.94044 A7 1.89692 0.00000 0.00000 0.00097 0.00091 1.89783 A8 2.06550 -0.00002 0.00000 -0.00303 -0.00300 2.06250 A9 2.05090 -0.00003 0.00000 0.00068 0.00063 2.05153 A10 1.53409 0.00005 0.00000 -0.00729 -0.00731 1.52678 A11 1.97375 0.00005 0.00000 0.01024 0.01026 1.98401 A12 1.87910 -0.00003 0.00000 -0.00235 -0.00234 1.87676 A13 2.31211 0.00026 0.00000 0.00408 0.00398 2.31609 A14 2.03640 0.00005 0.00000 0.00087 0.00086 2.03726 A15 1.86991 -0.00001 0.00000 -0.00002 -0.00001 1.86991 A16 1.78247 -0.00006 0.00000 -0.00264 -0.00267 1.77980 A17 1.93686 -0.00004 0.00000 0.00042 0.00041 1.93727 A18 1.91436 0.00007 0.00000 0.00211 0.00216 1.91652 A19 1.91625 -0.00001 0.00000 -0.00109 -0.00112 1.91513 A20 1.87573 -0.00003 0.00000 -0.00126 -0.00126 1.87446 A21 1.90325 -0.00002 0.00000 -0.00134 -0.00134 1.90191 A22 1.96590 0.00004 0.00000 -0.00031 -0.00031 1.96559 A23 1.86938 0.00001 0.00000 0.00076 0.00076 1.87014 A24 1.92194 0.00001 0.00000 0.00141 0.00141 1.92336 A25 1.92452 -0.00001 0.00000 0.00073 0.00073 1.92525 A26 1.93711 0.00000 0.00000 -0.00029 -0.00029 1.93682 A27 1.93244 0.00002 0.00000 0.00057 0.00057 1.93301 A28 1.93607 -0.00001 0.00000 -0.00055 -0.00055 1.93552 A29 1.88841 -0.00001 0.00000 -0.00008 -0.00008 1.88833 A30 1.88403 -0.00001 0.00000 -0.00009 -0.00009 1.88394 A31 1.88386 0.00000 0.00000 0.00045 0.00045 1.88431 A32 1.93015 0.00037 0.00000 0.01956 0.01956 1.94972 A33 1.74369 0.00042 0.00000 0.02054 0.02054 1.76424 A34 1.81615 0.00020 0.00000 -0.00058 -0.00066 1.81550 A35 1.62781 -0.00045 0.00000 -0.00226 -0.00228 1.62552 D1 -3.00492 0.00000 0.00000 0.01057 0.01059 -2.99433 D2 -1.29525 0.00006 0.00000 0.00105 0.00104 -1.29421 D3 1.00927 -0.00005 0.00000 -0.00559 -0.00559 1.00368 D4 -0.91841 0.00000 0.00000 0.00842 0.00843 -0.90997 D5 0.79126 0.00005 0.00000 -0.00110 -0.00112 0.79015 D6 3.09579 -0.00005 0.00000 -0.00775 -0.00775 3.08804 D7 1.17499 -0.00002 0.00000 0.01341 0.01343 1.18842 D8 2.88466 0.00004 0.00000 0.00389 0.00388 2.88854 D9 -1.09400 -0.00006 0.00000 -0.00275 -0.00276 -1.09676 D10 1.85826 -0.00005 0.00000 -0.02807 -0.02810 1.83016 D11 -0.22360 -0.00005 0.00000 -0.02230 -0.02236 -0.24597 D12 -2.11426 -0.00005 0.00000 -0.01760 -0.01759 -2.13185 D13 0.73729 0.00000 0.00000 0.01861 0.01861 0.75590 D14 2.91964 -0.00002 0.00000 0.01979 0.01978 2.93942 D15 -1.34968 -0.00006 0.00000 0.01739 0.01735 -1.33233 D16 2.65974 0.00003 0.00000 0.01515 0.01511 2.67485 D17 -1.44109 0.00001 0.00000 0.01632 0.01629 -1.42481 D18 0.57277 -0.00003 0.00000 0.01393 0.01385 0.58662 D19 -1.64099 0.00010 0.00000 0.02329 0.02329 -1.61771 D20 0.54136 0.00008 0.00000 0.02447 0.02446 0.56582 D21 2.55522 0.00004 0.00000 0.02207 0.02203 2.57725 D22 0.65096 0.00004 0.00000 0.01976 0.01977 0.67073 D23 -1.58177 0.00002 0.00000 0.00754 0.00751 -1.57426 D24 3.03659 -0.00005 0.00000 0.01328 0.01331 3.04990 D25 -0.24146 0.00007 0.00000 0.01750 0.01749 -0.22397 D26 0.96841 -0.00004 0.00000 -0.02392 -0.02391 0.94450 D27 -1.05236 -0.00003 0.00000 -0.02345 -0.02344 -1.07579 D28 3.08836 -0.00003 0.00000 -0.02321 -0.02320 3.06516 D29 -1.17973 -0.00003 0.00000 -0.02493 -0.02493 -1.20466 D30 3.08270 -0.00002 0.00000 -0.02445 -0.02446 3.05824 D31 0.94023 -0.00002 0.00000 -0.02421 -0.02422 0.91601 D32 2.98311 -0.00004 0.00000 -0.02523 -0.02523 2.95788 D33 0.96235 -0.00003 0.00000 -0.02476 -0.02476 0.93759 D34 -1.18011 -0.00003 0.00000 -0.02452 -0.02452 -1.20464 D35 -0.81260 -0.00006 0.00000 -0.01069 -0.01072 -0.82332 D36 -2.98334 -0.00011 0.00000 -0.01124 -0.01127 -2.99460 D37 1.16717 -0.00010 0.00000 -0.01242 -0.01245 1.15472 D38 1.07080 -0.00001 0.00000 -0.00911 -0.00911 1.06169 D39 -3.11482 -0.00001 0.00000 -0.00902 -0.00902 -3.12384 D40 -1.02366 0.00000 0.00000 -0.00844 -0.00844 -1.03210 D41 -3.11891 -0.00002 0.00000 -0.00995 -0.00995 -3.12886 D42 -1.02135 -0.00002 0.00000 -0.00985 -0.00985 -1.03120 D43 1.06981 -0.00001 0.00000 -0.00928 -0.00928 1.06053 D44 -1.05970 -0.00001 0.00000 -0.00770 -0.00770 -1.06740 D45 1.03787 -0.00001 0.00000 -0.00761 -0.00761 1.03026 D46 3.12903 0.00000 0.00000 -0.00703 -0.00703 3.12200 D47 2.32673 -0.00068 0.00000 -0.74026 -0.74026 1.58647 D48 0.61776 -0.00009 0.00000 -0.00141 -0.00144 0.61632 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.743725 0.001800 NO RMS Displacement 0.104496 0.001200 NO Predicted change in Energy=-1.068968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146694 -0.175816 1.526628 2 1 0 -0.994770 -1.222090 1.803112 3 1 0 -0.491947 0.448569 2.131322 4 1 0 -2.180205 0.086613 1.731453 5 6 0 -0.810434 0.035704 0.080937 6 1 0 -0.827946 1.330016 -0.173226 7 6 0 0.677178 0.044906 -0.326983 8 6 0 1.558389 -1.021299 0.288085 9 1 0 1.094291 -1.987752 0.081256 10 1 0 1.566184 -0.893418 1.371609 11 6 0 2.981035 -0.992953 -0.258185 12 1 0 3.460539 -0.038298 -0.047293 13 1 0 3.582601 -1.782162 0.190698 14 1 0 2.985776 -1.139838 -1.338931 15 8 0 -1.491612 -0.720599 -0.849499 16 8 0 -2.861713 -0.889011 -0.491427 17 1 0 -3.263257 -0.132765 -0.934179 18 1 0 0.712202 0.000079 -1.421119 19 8 0 1.095035 1.326452 0.113205 20 8 0 0.097677 2.188113 -0.356626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092801 0.000000 3 H 1.088212 1.775290 0.000000 4 H 1.085802 1.767227 1.772321 0.000000 5 C 1.499278 2.140540 2.115649 2.145476 0.000000 6 H 2.293172 3.232180 2.490138 2.646216 1.319147 7 C 2.609809 2.989648 2.751919 3.521865 1.542554 8 C 3.092945 2.975609 3.124406 4.157868 2.602209 9 H 3.224008 2.813397 3.557328 4.212892 2.778912 10 H 2.810462 2.617768 2.571769 3.889136 2.859618 11 C 4.570713 4.484247 4.455259 5.635824 3.943143 12 H 4.870600 4.967408 4.539334 5.915872 4.273539 13 H 5.170231 4.885272 5.034295 6.251094 4.755569 14 H 5.120359 5.071878 5.163356 6.133416 4.220087 15 O 2.462060 2.744939 3.354338 2.790531 1.379025 16 O 2.742714 2.976798 3.779381 2.521406 2.321732 17 H 3.246115 3.718256 4.173177 2.885606 2.659922 18 H 3.489363 3.847483 3.777692 4.279278 2.139127 19 O 3.046297 3.703801 2.713299 3.857866 2.301714 20 O 3.268527 4.181793 3.092500 3.736994 2.376761 6 7 8 9 10 6 H 0.000000 7 C 1.985081 0.000000 8 C 3.381728 1.513814 0.000000 9 H 3.842830 2.114791 1.091879 0.000000 10 H 3.614144 2.134478 1.091072 1.756491 0.000000 11 C 4.462257 2.527774 1.524183 2.159780 2.160541 12 H 4.503249 2.798615 2.167243 3.068555 2.516564 13 H 5.410269 3.470972 2.164677 2.499186 2.500070 14 H 4.690791 2.785190 2.167640 2.512689 3.069689 15 O 2.258943 2.358532 3.269102 3.026363 3.783293 16 O 3.026803 3.663740 4.490261 4.145499 4.803873 17 H 2.941007 3.990901 5.052890 4.843584 5.405438 18 H 2.387054 1.095615 2.163475 2.520833 3.054006 19 O 1.944200 1.418001 2.399419 3.314358 2.594877 20 O 1.275439 2.220368 3.584641 4.315417 3.826113 11 12 13 14 15 11 C 0.000000 12 H 1.088929 0.000000 13 H 1.089141 1.764256 0.000000 14 H 1.090692 1.762702 1.763106 0.000000 15 O 4.519779 5.062892 5.287396 4.523528 0.000000 16 O 5.848325 6.394673 6.541574 5.913907 1.426097 17 H 6.339406 6.782694 7.131033 6.342589 1.868541 18 H 2.736079 3.072821 3.743464 2.544662 2.388080 19 O 3.012402 2.735674 3.982143 3.430187 3.436272 20 O 4.294487 4.044927 5.311057 4.514564 3.351025 16 17 18 19 20 16 O 0.000000 17 H 0.963937 0.000000 18 H 3.798378 4.007373 0.000000 19 O 4.574900 4.713920 2.063971 0.000000 20 O 4.271399 4.125036 2.509637 1.399258 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 -1.129392 -0.117446 1.559573 2 1 0 -0.994905 -1.166873 1.833124 3 1 0 -0.455193 0.493090 2.156990 4 1 0 -2.154968 0.165120 1.777094 5 6 0 -0.806401 0.089221 0.110160 6 1 0 -0.801332 1.383949 -0.142433 7 6 0 0.676095 0.069506 -0.315625 8 6 0 1.543346 -1.014710 0.287686 9 1 0 1.057750 -1.971527 0.085456 10 1 0 1.566687 -0.888390 1.371170 11 6 0 2.959609 -1.013825 -0.275637 12 1 0 3.460422 -0.069114 -0.069542 13 1 0 3.550779 -1.815353 0.165155 14 1 0 2.948458 -1.159397 -1.356513 15 8 0 -1.513549 -0.652269 -0.812794 16 8 0 -2.882315 -0.793993 -0.438433 17 1 0 -3.274096 -0.029387 -0.875536 18 1 0 0.697078 0.025389 -1.410150 19 8 0 1.124504 1.341970 0.120829 20 8 0 0.138832 2.223795 -0.336071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2209780 1.0667614 0.8869691 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 506.2366175332 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 = 506.2248029251 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 2.94D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002441 0.000784 -0.002317 Ang= 0.40 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) = -497.811868127 A.U. after 17 cycles NFock= 17 Conv=0.83D-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 0.000015426 0.000246357 -0.000134964 2 1 -0.000280606 0.000010886 -0.000181209 3 1 -0.000123361 0.000238543 -0.000033312 4 1 -0.000039058 -0.000139118 0.000676928 5 6 0.000043493 -0.003251567 -0.000419105 6 1 0.000800531 0.000767068 -0.000264723 7 6 -0.000203526 0.001842628 -0.000116228 8 6 -0.000235245 0.000321080 0.000209625 9 1 0.000042550 -0.000121210 -0.000021035 10 1 0.000016012 -0.000076297 0.000138530 11 6 -0.000097740 0.000137289 -0.000055671 12 1 0.000030585 0.000015733 0.000039227 13 1 -0.000018665 -0.000058813 0.000030397 14 1 0.000020420 -0.000045011 -0.000037879 15 8 -0.002443263 0.001252414 0.001210639 16 8 0.004297621 0.001510977 0.000300877 17 1 -0.001224125 -0.000473850 -0.001165771 18 1 0.000038300 -0.000018010 -0.000052944 19 8 -0.001155176 0.000615865 -0.001126680 20 8 0.000515827 -0.002774965 0.001003297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004297621 RMS 0.001011765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003292308 RMS 0.000580881 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 --- -0.08571 0.00192 0.00234 0.00269 0.00377 Eigenvalues --- 0.00413 0.00711 0.01211 0.02598 0.02961 Eigenvalues --- 0.03208 0.03631 0.03795 0.04288 0.04405 Eigenvalues --- 0.04507 0.04539 0.04885 0.06040 0.06803 Eigenvalues --- 0.07250 0.10124 0.10399 0.11224 0.12065 Eigenvalues --- 0.12094 0.12529 0.13653 0.13949 0.14528 Eigenvalues --- 0.15970 0.16858 0.17778 0.19817 0.20070 Eigenvalues --- 0.23590 0.25224 0.26822 0.27800 0.27970 Eigenvalues --- 0.28666 0.30160 0.32097 0.32321 0.32498 Eigenvalues --- 0.32579 0.32735 0.32984 0.33218 0.33722 Eigenvalues --- 0.33749 0.34245 0.44845 0.48830 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73950 0.59483 0.13930 -0.11095 0.07827 D5 D2 D8 A35 D24 1 -0.07532 -0.07136 -0.06775 0.06640 0.06340 RFO step: Lambda0=9.045325718D-06 Lambda=-1.17663175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02765664 RMS(Int)= 0.02440693 Iteration 2 RMS(Cart)= 0.03208163 RMS(Int)= 0.00563235 Iteration 3 RMS(Cart)= 0.00788081 RMS(Int)= 0.00019323 Iteration 4 RMS(Cart)= 0.00021199 RMS(Int)= 0.00000559 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06509 -0.00009 0.00000 -0.00008 -0.00008 2.06502 R2 2.05642 0.00004 0.00000 0.00015 0.00015 2.05657 R3 2.05187 0.00013 0.00000 0.00059 0.00059 2.05246 R4 2.83322 0.00036 0.00000 0.00128 0.00128 2.83451 R5 2.49283 -0.00040 0.00000 -0.01676 -0.01676 2.47606 R6 2.91501 -0.00035 0.00000 0.00006 0.00006 2.91506 R7 2.60598 -0.00180 0.00000 -0.00789 -0.00789 2.59809 R8 2.41023 -0.00127 0.00000 0.01170 0.01170 2.42193 R9 2.86069 -0.00014 0.00000 -0.00006 -0.00006 2.86064 R10 2.07041 0.00005 0.00000 0.00051 0.00051 2.07093 R11 2.67963 -0.00101 0.00000 -0.00360 -0.00360 2.67603 R12 2.06335 0.00009 0.00000 0.00038 0.00038 2.06373 R13 2.06183 0.00013 0.00000 0.00028 0.00028 2.06211 R14 2.88029 -0.00005 0.00000 0.00001 0.00001 2.88029 R15 2.05778 0.00004 0.00000 0.00006 0.00006 2.05784 R16 2.05818 0.00004 0.00000 0.00024 0.00024 2.05842 R17 2.06111 0.00004 0.00000 0.00020 0.00020 2.06131 R18 2.69493 -0.00329 0.00000 -0.00572 -0.00572 2.68921 R19 1.82158 0.00067 0.00000 -0.00106 -0.00106 1.82051 R20 2.64421 -0.00205 0.00000 -0.00802 -0.00801 2.63620 A1 1.90192 0.00025 0.00000 0.00169 0.00169 1.90361 A2 1.89231 -0.00040 0.00000 -0.00096 -0.00096 1.89135 A3 1.92608 -0.00027 0.00000 0.00087 0.00087 1.92695 A4 1.90625 -0.00039 0.00000 -0.00317 -0.00317 1.90308 A5 1.89645 -0.00019 0.00000 -0.00153 -0.00153 1.89491 A6 1.94044 0.00099 0.00000 0.00306 0.00306 1.94350 A7 1.89783 0.00015 0.00000 -0.00012 -0.00014 1.89769 A8 2.06250 0.00016 0.00000 0.00132 0.00133 2.06383 A9 2.05153 0.00011 0.00000 0.00012 0.00010 2.05163 A10 1.52678 -0.00048 0.00000 0.00348 0.00348 1.53026 A11 1.98401 -0.00019 0.00000 -0.00713 -0.00713 1.97688 A12 1.87676 0.00007 0.00000 0.00241 0.00241 1.87917 A13 2.31609 -0.00029 0.00000 -0.00243 -0.00245 2.31364 A14 2.03726 -0.00034 0.00000 -0.00074 -0.00075 2.03652 A15 1.86991 0.00007 0.00000 0.00002 0.00002 1.86993 A16 1.77980 0.00028 0.00000 0.00168 0.00167 1.78147 A17 1.93727 0.00019 0.00000 0.00052 0.00052 1.93779 A18 1.91652 -0.00009 0.00000 -0.00167 -0.00166 1.91486 A19 1.91513 -0.00010 0.00000 0.00034 0.00033 1.91546 A20 1.87446 0.00007 0.00000 0.00111 0.00111 1.87558 A21 1.90191 0.00008 0.00000 0.00055 0.00055 1.90246 A22 1.96559 -0.00009 0.00000 0.00031 0.00031 1.96590 A23 1.87014 -0.00003 0.00000 -0.00060 -0.00060 1.86954 A24 1.92336 -0.00002 0.00000 -0.00089 -0.00089 1.92246 A25 1.92525 0.00000 0.00000 -0.00048 -0.00048 1.92477 A26 1.93682 0.00002 0.00000 0.00019 0.00019 1.93700 A27 1.93301 -0.00009 0.00000 -0.00042 -0.00042 1.93259 A28 1.93552 0.00004 0.00000 0.00041 0.00041 1.93592 A29 1.88833 0.00002 0.00000 -0.00010 -0.00010 1.88823 A30 1.88394 0.00001 0.00000 0.00025 0.00025 1.88419 A31 1.88431 0.00000 0.00000 -0.00032 -0.00032 1.88398 A32 1.94972 -0.00036 0.00000 -0.01287 -0.01287 1.93684 A33 1.76424 0.00150 0.00000 -0.00808 -0.00808 1.75616 A34 1.81550 -0.00036 0.00000 0.00038 0.00036 1.81586 A35 1.62552 0.00079 0.00000 0.00130 0.00130 1.62682 D1 -2.99433 0.00011 0.00000 -0.00667 -0.00667 -3.00100 D2 -1.29421 -0.00031 0.00000 -0.00199 -0.00199 -1.29621 D3 1.00368 0.00013 0.00000 0.00364 0.00364 1.00732 D4 -0.90997 0.00013 0.00000 -0.00502 -0.00502 -0.91500 D5 0.79015 -0.00029 0.00000 -0.00035 -0.00035 0.78980 D6 3.08804 0.00015 0.00000 0.00528 0.00528 3.09332 D7 1.18842 0.00014 0.00000 -0.00805 -0.00805 1.18037 D8 2.88854 -0.00029 0.00000 -0.00338 -0.00338 2.88516 D9 -1.09676 0.00016 0.00000 0.00225 0.00225 -1.09450 D10 1.83016 -0.00002 0.00000 0.01149 0.01148 1.84163 D11 -0.24597 -0.00004 0.00000 0.00883 0.00882 -0.23715 D12 -2.13185 0.00011 0.00000 0.00532 0.00533 -2.12652 D13 0.75590 0.00003 0.00000 -0.00900 -0.00900 0.74689 D14 2.93942 0.00009 0.00000 -0.00883 -0.00883 2.93059 D15 -1.33233 0.00013 0.00000 -0.00771 -0.00772 -1.34005 D16 2.67485 -0.00004 0.00000 -0.00702 -0.00703 2.66782 D17 -1.42481 0.00003 0.00000 -0.00685 -0.00686 -1.43167 D18 0.58662 0.00007 0.00000 -0.00573 -0.00574 0.58088 D19 -1.61771 -0.00039 0.00000 -0.01317 -0.01317 -1.63087 D20 0.56582 -0.00032 0.00000 -0.01300 -0.01300 0.55282 D21 2.57725 -0.00028 0.00000 -0.01188 -0.01188 2.56537 D22 0.67073 0.00022 0.00000 0.00390 0.00390 0.67463 D23 -1.57426 0.00008 0.00000 0.01122 0.01121 -1.56305 D24 3.04990 0.00066 0.00000 0.00864 0.00864 3.05854 D25 -0.22397 -0.00003 0.00000 -0.00640 -0.00640 -0.23038 D26 0.94450 0.00002 0.00000 0.00687 0.00687 0.95137 D27 -1.07579 -0.00002 0.00000 0.00670 0.00670 -1.06909 D28 3.06516 -0.00002 0.00000 0.00671 0.00671 3.07187 D29 -1.20466 0.00004 0.00000 0.00699 0.00699 -1.19767 D30 3.05824 -0.00001 0.00000 0.00682 0.00682 3.06505 D31 0.91601 0.00000 0.00000 0.00682 0.00682 0.92283 D32 2.95788 0.00009 0.00000 0.00734 0.00734 2.96522 D33 0.93759 0.00005 0.00000 0.00717 0.00717 0.94476 D34 -1.20464 0.00005 0.00000 0.00718 0.00718 -1.19746 D35 -0.82332 -0.00005 0.00000 0.00499 0.00498 -0.81834 D36 -2.99460 0.00024 0.00000 0.00573 0.00572 -2.98888 D37 1.15472 0.00012 0.00000 0.00595 0.00594 1.16066 D38 1.06169 0.00004 0.00000 0.00147 0.00147 1.06316 D39 -3.12384 0.00002 0.00000 0.00118 0.00118 -3.12266 D40 -1.03210 -0.00001 0.00000 0.00076 0.00076 -1.03134 D41 -3.12886 0.00005 0.00000 0.00247 0.00247 -3.12639 D42 -1.03120 0.00003 0.00000 0.00218 0.00218 -1.02902 D43 1.06053 0.00000 0.00000 0.00176 0.00176 1.06230 D44 -1.06740 0.00000 0.00000 0.00089 0.00089 -1.06651 D45 1.03026 -0.00002 0.00000 0.00060 0.00061 1.03086 D46 3.12200 -0.00005 0.00000 0.00019 0.00019 3.12218 D47 1.58647 0.00250 0.00000 0.44072 0.44072 2.02719 D48 0.61632 0.00008 0.00000 -0.00027 -0.00028 0.61605 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.427375 0.001800 NO RMS Displacement 0.063726 0.001200 NO Predicted change in Energy=-6.997752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131710 -0.165414 1.551706 2 1 0 -0.991302 -1.216320 1.816293 3 1 0 -0.463266 0.445561 2.155249 4 1 0 -2.159052 0.108891 1.772995 5 6 0 -0.806492 0.057495 0.104497 6 1 0 -0.817338 1.345537 -0.135618 7 6 0 0.676716 0.054562 -0.319357 8 6 0 1.554278 -1.020731 0.284935 9 1 0 1.083627 -1.983736 0.075768 10 1 0 1.569246 -0.899352 1.369281 11 6 0 2.974167 -0.999010 -0.268770 12 1 0 3.461937 -0.049367 -0.054077 13 1 0 3.572116 -1.795664 0.172028 14 1 0 2.972568 -1.139249 -1.350513 15 8 0 -1.507487 -0.674104 -0.824792 16 8 0 -2.871632 -0.809441 -0.442798 17 1 0 -3.304894 -0.334557 -1.160336 18 1 0 0.699651 0.011594 -1.414161 19 8 0 1.112408 1.328768 0.118700 20 8 0 0.118787 2.198989 -0.330194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092761 0.000000 3 H 1.088289 1.776391 0.000000 4 H 1.086114 1.766834 1.770638 0.000000 5 C 1.499957 2.141730 2.115180 2.148476 0.000000 6 H 2.286671 3.225419 2.486643 2.640510 1.310276 7 C 2.611451 2.993063 2.752475 3.524553 1.542584 8 C 3.090439 2.977128 3.117463 4.156825 2.601608 9 H 3.223726 2.814903 3.552267 4.215997 2.782085 10 H 2.804837 2.618529 2.560790 3.883265 2.856461 11 C 4.568068 4.485493 4.447314 5.634375 3.943210 12 H 4.867607 4.969044 4.531368 5.912593 4.272709 13 H 5.165966 4.885082 5.023998 6.247936 4.755099 14 H 5.120189 5.074137 5.158193 6.135771 4.222623 15 O 2.459211 2.745137 3.350328 2.790361 1.374849 16 O 2.723995 2.967269 3.758339 2.502167 2.305627 17 H 3.479441 3.871761 4.435825 3.180256 2.827635 18 H 3.490213 3.847457 3.779074 4.282478 2.139368 19 O 3.053220 3.712801 2.722193 3.863579 2.301850 20 O 3.270427 4.183783 3.096889 3.739046 2.372992 6 7 8 9 10 6 H 0.000000 7 C 1.983072 0.000000 8 C 3.376485 1.513783 0.000000 9 H 3.839584 2.115740 1.092081 0.000000 10 H 3.605556 2.134962 1.091221 1.756386 0.000000 11 C 4.459836 2.528013 1.524186 2.159290 2.160311 12 H 4.501622 2.799755 2.167404 3.068387 2.516088 13 H 5.406394 3.471042 2.164471 2.497441 2.499655 14 H 4.691857 2.785571 2.168014 2.513073 3.069877 15 O 2.242814 2.357364 3.275065 3.039740 3.785629 16 O 2.993061 3.654109 4.490314 4.158359 4.797199 17 H 3.171860 4.088016 5.115779 4.848387 5.520435 18 H 2.390676 1.095887 2.164027 2.519656 3.055089 19 O 1.946504 1.416094 2.396462 3.312907 2.595606 20 O 1.281628 2.215846 3.578494 4.311718 3.819917 11 12 13 14 15 11 C 0.000000 12 H 1.088960 0.000000 13 H 1.089268 1.764317 0.000000 14 H 1.090797 1.762972 1.763086 0.000000 15 O 4.527687 5.067492 5.296595 4.534715 0.000000 16 O 5.851460 6.390846 6.547712 5.923462 1.423069 17 H 6.376753 6.862589 7.155647 6.331684 1.859718 18 H 2.739829 3.079573 3.746096 2.548459 2.385162 19 O 3.005799 2.729357 3.976818 3.421971 3.430091 20 O 4.287676 4.038316 5.304240 4.508764 3.338272 16 17 18 19 20 16 O 0.000000 17 H 0.963375 0.000000 18 H 3.791003 4.027484 0.000000 19 O 4.556292 4.890311 2.062760 0.000000 20 O 4.243340 4.339307 2.509400 1.395018 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 -1.122593 -0.131537 1.566168 2 1 0 -0.991998 -1.184033 1.829460 3 1 0 -0.443072 0.471751 2.165056 4 1 0 -2.145203 0.154109 1.794903 5 6 0 -0.805312 0.088238 0.116719 6 1 0 -0.803542 1.376403 -0.122969 7 6 0 0.674690 0.068941 -0.317779 8 6 0 1.544542 -1.016262 0.279909 9 1 0 1.061709 -1.973896 0.073873 10 1 0 1.568645 -0.895431 1.364152 11 6 0 2.960572 -1.010156 -0.283976 12 1 0 3.460413 -0.066075 -0.072540 13 1 0 3.552764 -1.813568 0.152305 14 1 0 2.949646 -1.149994 -1.365716 15 8 0 -1.521064 -0.635192 -0.807705 16 8 0 -2.883853 -0.755469 -0.415958 17 1 0 -3.316941 -0.275544 -1.130239 18 1 0 0.689284 0.026098 -1.412731 19 8 0 1.127674 1.338067 0.117475 20 8 0 0.140606 2.219449 -0.324039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2337595 1.0645359 0.8885470 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 506.5631084933 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 = 506.5514000229 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001918 -0.000824 0.000277 Ang= -0.24 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) = -497.812404612 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0057 = 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 0.000017380 0.000049237 -0.000029422 2 1 0.000041820 -0.000018507 0.000015405 3 1 0.000038838 -0.000039444 0.000017480 4 1 0.000015027 0.000000418 -0.000148798 5 6 0.000194499 0.000475290 0.000424220 6 1 -0.000042961 -0.000106749 0.000146683 7 6 -0.000044280 -0.000075185 0.000039051 8 6 0.000024374 0.000013487 -0.000006017 9 1 0.000010777 -0.000000987 -0.000008103 10 1 -0.000024093 -0.000004680 -0.000002945 11 6 0.000002920 -0.000000446 0.000012843 12 1 0.000004013 -0.000000531 0.000004411 13 1 0.000001563 -0.000004886 -0.000004918 14 1 0.000000785 0.000001025 -0.000001947 15 8 -0.000562497 -0.000193131 -0.000326188 16 8 -0.000009383 -0.000008694 -0.000128447 17 1 0.000248222 -0.000086459 0.000099836 18 1 0.000025415 -0.000031628 -0.000009727 19 8 0.000085876 -0.000006416 -0.000028973 20 8 -0.000028296 0.000038287 -0.000064443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562497 RMS 0.000134991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559816 RMS 0.000081233 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08583 0.00194 0.00234 0.00271 0.00411 Eigenvalues --- 0.00468 0.00738 0.01211 0.02598 0.02961 Eigenvalues --- 0.03208 0.03632 0.03795 0.04288 0.04405 Eigenvalues --- 0.04507 0.04539 0.04887 0.06040 0.06804 Eigenvalues --- 0.07250 0.10132 0.10404 0.11224 0.12065 Eigenvalues --- 0.12094 0.12530 0.13653 0.13949 0.14532 Eigenvalues --- 0.15970 0.16860 0.17791 0.19821 0.20071 Eigenvalues --- 0.23593 0.25229 0.26834 0.27808 0.28008 Eigenvalues --- 0.28681 0.30168 0.32120 0.32321 0.32513 Eigenvalues --- 0.32583 0.32736 0.32984 0.33218 0.33723 Eigenvalues --- 0.33750 0.34246 0.44881 0.48833 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73927 0.59487 0.13905 -0.11146 0.07828 D5 D2 D8 A35 D24 1 -0.07552 -0.07159 -0.06797 0.06683 0.06389 RFO step: Lambda0=1.577846308D-07 Lambda=-4.91309380D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258448 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06502 0.00003 0.00000 0.00010 0.00010 2.06512 R2 2.05657 0.00001 0.00000 0.00003 0.00003 2.05659 R3 2.05246 -0.00004 0.00000 -0.00011 -0.00011 2.05235 R4 2.83451 -0.00016 0.00000 -0.00076 -0.00076 2.83375 R5 2.47606 -0.00010 0.00000 -0.00009 -0.00009 2.47597 R6 2.91506 0.00003 0.00000 -0.00012 -0.00012 2.91494 R7 2.59809 0.00056 0.00000 0.00188 0.00188 2.59997 R8 2.42193 0.00004 0.00000 -0.00143 -0.00143 2.42049 R9 2.86064 0.00000 0.00000 0.00001 0.00001 2.86065 R10 2.07093 0.00001 0.00000 0.00004 0.00004 2.07097 R11 2.67603 0.00001 0.00000 0.00020 0.00020 2.67623 R12 2.06373 0.00000 0.00000 0.00001 0.00001 2.06374 R13 2.06211 0.00000 0.00000 -0.00001 -0.00001 2.06209 R14 2.88029 0.00001 0.00000 0.00002 0.00002 2.88032 R15 2.05784 0.00000 0.00000 -0.00002 -0.00002 2.05782 R16 2.05842 0.00000 0.00000 0.00001 0.00001 2.05842 R17 2.06131 0.00000 0.00000 0.00001 0.00001 2.06132 R18 2.68921 -0.00023 0.00000 -0.00094 -0.00094 2.68827 R19 1.82051 -0.00023 0.00000 -0.00053 -0.00053 1.81999 R20 2.63620 0.00005 0.00000 0.00046 0.00046 2.63667 A1 1.90361 -0.00004 0.00000 -0.00043 -0.00043 1.90318 A2 1.89135 0.00008 0.00000 0.00040 0.00040 1.89175 A3 1.92695 0.00002 0.00000 0.00026 0.00026 1.92721 A4 1.90308 0.00009 0.00000 0.00078 0.00078 1.90386 A5 1.89491 0.00005 0.00000 0.00046 0.00046 1.89537 A6 1.94350 -0.00020 0.00000 -0.00145 -0.00145 1.94205 A7 1.89769 -0.00001 0.00000 0.00067 0.00067 1.89836 A8 2.06383 -0.00001 0.00000 0.00102 0.00102 2.06485 A9 2.05163 0.00002 0.00000 -0.00042 -0.00043 2.05121 A10 1.53026 0.00004 0.00000 0.00071 0.00070 1.53096 A11 1.97688 0.00000 0.00000 -0.00086 -0.00086 1.97602 A12 1.87917 -0.00003 0.00000 -0.00086 -0.00086 1.87831 A13 2.31364 0.00000 0.00000 0.00051 0.00051 2.31415 A14 2.03652 0.00002 0.00000 -0.00003 -0.00003 2.03648 A15 1.86993 0.00001 0.00000 0.00013 0.00013 1.87006 A16 1.78147 -0.00001 0.00000 0.00052 0.00051 1.78199 A17 1.93779 -0.00002 0.00000 -0.00039 -0.00039 1.93740 A18 1.91486 0.00000 0.00000 -0.00014 -0.00014 1.91471 A19 1.91546 0.00000 0.00000 -0.00001 -0.00001 1.91545 A20 1.87558 0.00000 0.00000 -0.00016 -0.00016 1.87541 A21 1.90246 -0.00001 0.00000 0.00018 0.00018 1.90264 A22 1.96590 0.00002 0.00000 0.00008 0.00008 1.96598 A23 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A24 1.92246 -0.00001 0.00000 -0.00012 -0.00012 1.92234 A25 1.92477 0.00000 0.00000 0.00002 0.00002 1.92479 A26 1.93700 0.00000 0.00000 0.00006 0.00006 1.93706 A27 1.93259 0.00000 0.00000 -0.00006 -0.00006 1.93252 A28 1.93592 0.00000 0.00000 0.00001 0.00001 1.93593 A29 1.88823 0.00000 0.00000 0.00005 0.00005 1.88828 A30 1.88419 0.00000 0.00000 -0.00004 -0.00004 1.88415 A31 1.88398 0.00000 0.00000 -0.00002 -0.00002 1.88397 A32 1.93684 0.00022 0.00000 0.00089 0.00089 1.93774 A33 1.75616 -0.00030 0.00000 -0.00147 -0.00147 1.75469 A34 1.81586 -0.00002 0.00000 0.00010 0.00010 1.81596 A35 1.62682 0.00000 0.00000 0.00003 0.00003 1.62686 D1 -3.00100 -0.00001 0.00000 0.00076 0.00076 -3.00024 D2 -1.29621 0.00002 0.00000 0.00243 0.00243 -1.29378 D3 1.00732 -0.00002 0.00000 0.00171 0.00171 1.00903 D4 -0.91500 -0.00001 0.00000 0.00067 0.00067 -0.91433 D5 0.78980 0.00002 0.00000 0.00234 0.00234 0.79213 D6 3.09332 -0.00002 0.00000 0.00162 0.00162 3.09494 D7 1.18037 0.00001 0.00000 0.00103 0.00103 1.18140 D8 2.88516 0.00004 0.00000 0.00270 0.00270 2.88786 D9 -1.09450 0.00000 0.00000 0.00199 0.00199 -1.09251 D10 1.84163 0.00003 0.00000 0.00692 0.00693 1.84856 D11 -0.23715 0.00003 0.00000 0.00548 0.00548 -0.23167 D12 -2.12652 0.00004 0.00000 0.00620 0.00620 -2.12032 D13 0.74689 -0.00001 0.00000 -0.00462 -0.00462 0.74227 D14 2.93059 -0.00001 0.00000 -0.00506 -0.00506 2.92553 D15 -1.34005 -0.00001 0.00000 -0.00479 -0.00479 -1.34484 D16 2.66782 -0.00001 0.00000 -0.00331 -0.00331 2.66452 D17 -1.43167 -0.00001 0.00000 -0.00374 -0.00374 -1.43541 D18 0.58088 -0.00001 0.00000 -0.00347 -0.00347 0.57741 D19 -1.63087 0.00000 0.00000 -0.00406 -0.00406 -1.63493 D20 0.55282 0.00000 0.00000 -0.00450 -0.00450 0.54833 D21 2.56537 0.00000 0.00000 -0.00423 -0.00423 2.56114 D22 0.67463 -0.00001 0.00000 -0.00384 -0.00384 0.67079 D23 -1.56305 -0.00001 0.00000 -0.00357 -0.00357 -1.56662 D24 3.05854 -0.00003 0.00000 -0.00367 -0.00367 3.05487 D25 -0.23038 -0.00002 0.00000 -0.00457 -0.00457 -0.23494 D26 0.95137 0.00001 0.00000 0.00482 0.00482 0.95619 D27 -1.06909 0.00002 0.00000 0.00482 0.00482 -1.06427 D28 3.07187 0.00001 0.00000 0.00461 0.00461 3.07649 D29 -1.19767 0.00000 0.00000 0.00500 0.00500 -1.19267 D30 3.06505 0.00001 0.00000 0.00500 0.00500 3.07005 D31 0.92283 0.00000 0.00000 0.00479 0.00479 0.92762 D32 2.96522 0.00001 0.00000 0.00536 0.00536 2.97058 D33 0.94476 0.00002 0.00000 0.00536 0.00536 0.95012 D34 -1.19746 0.00002 0.00000 0.00515 0.00515 -1.19231 D35 -0.81834 0.00003 0.00000 0.00220 0.00220 -0.81614 D36 -2.98888 0.00001 0.00000 0.00201 0.00201 -2.98687 D37 1.16066 0.00004 0.00000 0.00260 0.00260 1.16325 D38 1.06316 0.00000 0.00000 0.00207 0.00207 1.06523 D39 -3.12266 0.00000 0.00000 0.00213 0.00213 -3.12053 D40 -1.03134 0.00000 0.00000 0.00207 0.00207 -1.02927 D41 -3.12639 0.00000 0.00000 0.00183 0.00183 -3.12456 D42 -1.02902 0.00000 0.00000 0.00189 0.00189 -1.02713 D43 1.06230 0.00000 0.00000 0.00184 0.00184 1.06413 D44 -1.06651 0.00000 0.00000 0.00177 0.00177 -1.06474 D45 1.03086 0.00000 0.00000 0.00183 0.00183 1.03269 D46 3.12218 0.00000 0.00000 0.00177 0.00177 3.12395 D47 2.02719 0.00001 0.00000 0.00550 0.00550 2.03270 D48 0.61605 0.00000 0.00000 0.00061 0.00061 0.61665 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.010530 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-2.377646D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130918 -0.166108 1.551948 2 1 0 -0.990572 -1.217444 1.815074 3 1 0 -0.462406 0.443611 2.156710 4 1 0 -2.158421 0.108036 1.772400 5 6 0 -0.806193 0.059064 0.105395 6 1 0 -0.815908 1.347338 -0.133248 7 6 0 0.676241 0.053747 -0.320910 8 6 0 1.553745 -1.021053 0.284359 9 1 0 1.084235 -1.984307 0.073751 10 1 0 1.566796 -0.900400 1.368804 11 6 0 2.974551 -0.997982 -0.266962 12 1 0 3.461969 -0.048849 -0.049294 13 1 0 3.571743 -1.795694 0.172958 14 1 0 2.974748 -1.135701 -1.349038 15 8 0 -1.509757 -0.670268 -0.825210 16 8 0 -2.872423 -0.808813 -0.440957 17 1 0 -3.306775 -0.336021 -1.158843 18 1 0 0.697454 0.007841 -1.415652 19 8 0 1.114532 1.328555 0.113128 20 8 0 0.119687 2.198899 -0.333576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092813 0.000000 3 H 1.088303 1.776170 0.000000 4 H 1.086055 1.767085 1.771093 0.000000 5 C 1.499555 2.141605 2.115173 2.147050 0.000000 6 H 2.286840 3.225612 2.487085 2.640020 1.310227 7 C 2.611849 2.992761 2.754470 3.524230 1.542522 8 C 3.089519 2.975769 3.117017 4.155632 2.601535 9 H 3.224564 2.815157 3.553252 4.216411 2.783897 10 H 2.801855 2.615303 2.558285 3.880345 2.854444 11 C 4.566763 4.483887 4.445790 5.632910 3.943351 12 H 4.865423 4.966549 4.528762 5.910327 4.272327 13 H 5.164512 4.883199 5.022361 6.246373 4.755104 14 H 5.119798 5.073663 5.157375 6.135119 4.223548 15 O 2.459385 2.745915 3.351047 2.788207 1.375847 16 O 2.723523 2.966145 3.758274 2.499872 2.306734 17 H 3.480174 3.871161 4.437471 3.179322 2.829718 18 H 3.489965 3.845562 3.781129 4.281324 2.139430 19 O 3.057167 3.716207 2.728752 3.867179 2.302357 20 O 3.272992 4.185782 3.101837 3.741205 2.372518 6 7 8 9 10 6 H 0.000000 7 C 1.983710 0.000000 8 C 3.376230 1.513790 0.000000 9 H 3.840996 2.115628 1.092086 0.000000 10 H 3.603577 2.135092 1.091213 1.756382 0.000000 11 C 4.459371 2.528097 1.524198 2.159216 2.160330 12 H 4.500736 2.800818 2.167447 3.068348 2.515516 13 H 5.405912 3.471061 2.164439 2.496620 2.500281 14 H 4.691770 2.784775 2.168037 2.513663 3.069912 15 O 2.242983 2.357351 3.277077 3.043620 3.785741 16 O 2.995485 3.653962 4.490222 4.159550 4.794819 17 H 3.176470 4.088823 5.116323 4.849444 5.518987 18 H 2.393549 1.095910 2.163769 2.517256 3.055136 19 O 1.946189 1.416200 2.396432 3.313234 2.597982 20 O 1.280869 2.216211 3.578611 4.312248 3.820717 11 12 13 14 15 11 C 0.000000 12 H 1.088949 0.000000 13 H 1.089271 1.764345 0.000000 14 H 1.090804 1.762943 1.763083 0.000000 15 O 4.530790 5.070135 5.299487 4.538922 0.000000 16 O 5.852621 6.391829 6.548137 5.926288 1.422570 17 H 6.378770 6.865091 7.156700 6.335077 1.858039 18 H 2.741595 3.084266 3.746726 2.549156 2.383324 19 O 3.002818 2.726552 3.975223 3.416269 3.429674 20 O 4.286576 4.037826 5.303776 4.505785 3.336002 16 17 18 19 20 16 O 0.000000 17 H 0.963096 0.000000 18 H 3.789588 4.027163 0.000000 19 O 4.557540 4.892513 2.062864 0.000000 20 O 4.243888 4.341374 2.511063 1.395263 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 -1.122146 -0.138607 1.566336 2 1 0 -0.991786 -1.192545 1.824137 3 1 0 -0.442612 0.461038 2.168883 4 1 0 -2.144936 0.146109 1.795141 5 6 0 -0.805031 0.088980 0.118473 6 1 0 -0.801938 1.378271 -0.114790 7 6 0 0.674233 0.068837 -0.318272 8 6 0 1.543813 -1.018261 0.276376 9 1 0 1.062049 -1.975300 0.065113 10 1 0 1.565801 -0.902313 1.361189 11 6 0 2.960900 -1.008802 -0.284832 12 1 0 3.460463 -0.066113 -0.066693 13 1 0 3.552152 -1.814996 0.147587 14 1 0 2.951985 -1.141974 -1.367439 15 8 0 -1.523235 -0.628510 -0.810152 16 8 0 -2.884653 -0.753386 -0.416892 17 1 0 -3.318673 -0.272747 -1.129751 18 1 0 0.687274 0.027290 -1.413317 19 8 0 1.129845 1.336820 0.117915 20 8 0 0.141744 2.220126 -0.318189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350212 1.0639966 0.8883817 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 506.5378066451 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 = 506.5260990824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts108.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001574 -0.000068 0.000202 Ang= -0.18 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7598 S= 0.5049 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) = -497.812406690 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0057 = 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 0.000003083 0.000006563 0.000008056 2 1 -0.000001584 0.000002416 -0.000002111 3 1 0.000002272 0.000003996 -0.000003824 4 1 0.000000823 0.000001112 0.000006774 5 6 -0.000039666 -0.000046510 -0.000048227 6 1 0.000006012 0.000006520 -0.000006368 7 6 0.000012383 0.000020567 0.000001578 8 6 0.000002376 0.000002928 -0.000000699 9 1 -0.000002491 -0.000000236 -0.000000788 10 1 0.000002396 -0.000000047 -0.000001472 11 6 -0.000001877 -0.000000848 0.000000381 12 1 0.000000101 -0.000001679 -0.000000131 13 1 -0.000000593 -0.000000475 -0.000000373 14 1 -0.000000502 -0.000001075 -0.000000544 15 8 0.000108983 0.000024209 0.000026186 16 8 -0.000047016 -0.000002542 0.000014727 17 1 -0.000035897 0.000009230 -0.000008228 18 1 -0.000005272 -0.000002444 0.000000376 19 8 -0.000008529 -0.000006159 0.000008885 20 8 0.000004997 -0.000015526 0.000005800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108983 RMS 0.000020232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080308 RMS 0.000011463 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08605 0.00178 0.00234 0.00262 0.00423 Eigenvalues --- 0.00469 0.00741 0.01215 0.02598 0.02960 Eigenvalues --- 0.03208 0.03633 0.03795 0.04289 0.04405 Eigenvalues --- 0.04507 0.04539 0.04891 0.06042 0.06805 Eigenvalues --- 0.07250 0.10145 0.10412 0.11224 0.12066 Eigenvalues --- 0.12094 0.12531 0.13653 0.13949 0.14534 Eigenvalues --- 0.15970 0.16862 0.17803 0.19824 0.20072 Eigenvalues --- 0.23595 0.25236 0.26850 0.27813 0.28046 Eigenvalues --- 0.28696 0.30174 0.32155 0.32321 0.32538 Eigenvalues --- 0.32594 0.32737 0.32984 0.33219 0.33724 Eigenvalues --- 0.33752 0.34246 0.44907 0.48834 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.73918 0.59486 0.13849 -0.11154 0.07837 D5 D2 D8 A35 D24 1 -0.07530 -0.07139 -0.06781 0.06669 0.06381 RFO step: Lambda0=5.167862249D-10 Lambda=-8.63233540D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030711 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06512 0.00000 0.00000 -0.00001 -0.00001 2.06511 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05660 R3 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R4 2.83375 0.00001 0.00000 0.00005 0.00005 2.83380 R5 2.47597 0.00000 0.00000 -0.00001 -0.00001 2.47596 R6 2.91494 0.00000 0.00000 0.00007 0.00007 2.91501 R7 2.59997 -0.00005 0.00000 -0.00022 -0.00022 2.59976 R8 2.42049 -0.00001 0.00000 0.00009 0.00009 2.42058 R9 2.86065 0.00000 0.00000 -0.00001 -0.00001 2.86064 R10 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R11 2.67623 -0.00001 0.00000 -0.00007 -0.00007 2.67616 R12 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R13 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R14 2.88032 0.00000 0.00000 0.00000 0.00000 2.88031 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R17 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R18 2.68827 0.00008 0.00000 0.00029 0.00029 2.68856 R19 1.81999 0.00003 0.00000 0.00006 0.00006 1.82004 R20 2.63667 -0.00001 0.00000 -0.00005 -0.00005 2.63662 A1 1.90318 0.00000 0.00000 0.00003 0.00003 1.90321 A2 1.89175 0.00000 0.00000 0.00000 0.00000 1.89175 A3 1.92721 0.00000 0.00000 -0.00001 -0.00001 1.92720 A4 1.90386 0.00000 0.00000 0.00000 0.00000 1.90385 A5 1.89537 -0.00001 0.00000 -0.00009 -0.00009 1.89528 A6 1.94205 0.00001 0.00000 0.00008 0.00008 1.94212 A7 1.89836 0.00000 0.00000 -0.00025 -0.00025 1.89811 A8 2.06485 -0.00001 0.00000 -0.00018 -0.00018 2.06466 A9 2.05121 0.00001 0.00000 0.00015 0.00015 2.05136 A10 1.53096 0.00000 0.00000 -0.00009 -0.00009 1.53087 A11 1.97602 0.00000 0.00000 0.00021 0.00021 1.97623 A12 1.87831 0.00000 0.00000 0.00011 0.00011 1.87842 A13 2.31415 0.00000 0.00000 -0.00005 -0.00005 2.31410 A14 2.03648 0.00001 0.00000 0.00004 0.00004 2.03653 A15 1.87006 0.00000 0.00000 -0.00003 -0.00003 1.87003 A16 1.78199 0.00000 0.00000 -0.00007 -0.00007 1.78191 A17 1.93740 0.00000 0.00000 0.00000 0.00000 1.93740 A18 1.91471 -0.00001 0.00000 0.00001 0.00001 1.91472 A19 1.91545 0.00001 0.00000 0.00006 0.00006 1.91551 A20 1.87541 0.00000 0.00000 -0.00001 -0.00001 1.87540 A21 1.90264 0.00000 0.00000 0.00001 0.00001 1.90265 A22 1.96598 0.00000 0.00000 -0.00002 -0.00002 1.96597 A23 1.86954 0.00000 0.00000 0.00001 0.00001 1.86955 A24 1.92234 0.00000 0.00000 0.00001 0.00001 1.92235 A25 1.92479 0.00000 0.00000 -0.00001 -0.00001 1.92478 A26 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 A27 1.93252 0.00000 0.00000 0.00001 0.00001 1.93253 A28 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A29 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88828 A30 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A31 1.88397 0.00000 0.00000 0.00000 0.00000 1.88396 A32 1.93774 0.00000 0.00000 -0.00007 -0.00007 1.93767 A33 1.75469 0.00005 0.00000 0.00015 0.00015 1.75484 A34 1.81596 0.00000 0.00000 -0.00004 -0.00004 1.81592 A35 1.62686 0.00001 0.00000 0.00000 0.00000 1.62686 D1 -3.00024 0.00000 0.00000 0.00008 0.00008 -3.00016 D2 -1.29378 0.00000 0.00000 -0.00026 -0.00026 -1.29404 D3 1.00903 0.00000 0.00000 -0.00011 -0.00011 1.00892 D4 -0.91433 0.00000 0.00000 0.00005 0.00005 -0.91428 D5 0.79213 0.00000 0.00000 -0.00028 -0.00028 0.79185 D6 3.09494 0.00000 0.00000 -0.00014 -0.00014 3.09481 D7 1.18140 0.00000 0.00000 0.00004 0.00004 1.18144 D8 2.88786 -0.00001 0.00000 -0.00030 -0.00030 2.88756 D9 -1.09251 0.00000 0.00000 -0.00015 -0.00015 -1.09267 D10 1.84856 -0.00001 0.00000 -0.00082 -0.00082 1.84774 D11 -0.23167 0.00000 0.00000 -0.00055 -0.00055 -0.23222 D12 -2.12032 0.00000 0.00000 -0.00065 -0.00065 -2.12097 D13 0.74227 0.00001 0.00000 0.00074 0.00074 0.74301 D14 2.92553 0.00001 0.00000 0.00074 0.00074 2.92627 D15 -1.34484 0.00001 0.00000 0.00076 0.00076 -1.34408 D16 2.66452 0.00000 0.00000 0.00038 0.00038 2.66489 D17 -1.43541 0.00000 0.00000 0.00037 0.00037 -1.43503 D18 0.57741 0.00000 0.00000 0.00039 0.00039 0.57780 D19 -1.63493 0.00000 0.00000 0.00057 0.00057 -1.63436 D20 0.54833 0.00000 0.00000 0.00057 0.00057 0.54890 D21 2.56114 0.00000 0.00000 0.00059 0.00059 2.56173 D22 0.67079 0.00000 0.00000 0.00034 0.00034 0.67113 D23 -1.56662 0.00000 0.00000 0.00035 0.00035 -1.56627 D24 3.05487 0.00000 0.00000 0.00034 0.00034 3.05521 D25 -0.23494 0.00000 0.00000 0.00042 0.00042 -0.23452 D26 0.95619 0.00000 0.00000 -0.00013 -0.00013 0.95606 D27 -1.06427 0.00000 0.00000 -0.00014 -0.00014 -1.06441 D28 3.07649 0.00000 0.00000 -0.00013 -0.00013 3.07636 D29 -1.19267 0.00000 0.00000 -0.00011 -0.00011 -1.19279 D30 3.07005 0.00000 0.00000 -0.00013 -0.00013 3.06992 D31 0.92762 0.00000 0.00000 -0.00012 -0.00012 0.92751 D32 2.97058 0.00000 0.00000 -0.00019 -0.00019 2.97039 D33 0.95012 0.00000 0.00000 -0.00020 -0.00020 0.94992 D34 -1.19231 0.00000 0.00000 -0.00019 -0.00019 -1.19250 D35 -0.81614 0.00000 0.00000 -0.00028 -0.00028 -0.81642 D36 -2.98687 -0.00001 0.00000 -0.00029 -0.00029 -2.98716 D37 1.16325 0.00000 0.00000 -0.00033 -0.00033 1.16292 D38 1.06523 0.00000 0.00000 0.00005 0.00005 1.06527 D39 -3.12053 0.00000 0.00000 0.00004 0.00004 -3.12048 D40 -1.02927 0.00000 0.00000 0.00005 0.00005 -1.02922 D41 -3.12456 0.00000 0.00000 0.00003 0.00003 -3.12452 D42 -1.02713 0.00000 0.00000 0.00003 0.00003 -1.02710 D43 1.06413 0.00000 0.00000 0.00003 0.00003 1.06417 D44 -1.06474 0.00000 0.00000 0.00005 0.00005 -1.06469 D45 1.03269 0.00000 0.00000 0.00004 0.00004 1.03274 D46 3.12395 0.00000 0.00000 0.00005 0.00005 3.12400 D47 2.03270 0.00000 0.00000 -0.00034 -0.00034 2.03236 D48 0.61665 0.00000 0.00000 0.00001 0.00001 0.61666 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-4.290329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3102 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5425 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3758 -DE/DX = -0.0001 ! ! R8 R(6,20) 1.2809 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5138 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0959 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4162 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5242 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4226 -DE/DX = 0.0001 ! ! R19 R(16,17) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3953 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3892 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4212 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.083 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.5968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.271 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.7681 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.307 -DE/DX = 0.0 ! ! A9 A(1,5,15) 117.5256 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.7178 -DE/DX = 0.0 ! ! A11 A(6,5,15) 113.2178 -DE/DX = 0.0 ! ! A12 A(7,5,15) 107.6192 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.5911 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.682 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.1468 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.1003 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.005 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.7051 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.7471 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.4532 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.0132 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.6424 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.1167 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.1422 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2823 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.9856 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.7255 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9207 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1907 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9539 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9433 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.0242 -DE/DX = 0.0 ! ! A33 A(15,16,17) 100.5361 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.047 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.212 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -171.9011 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.1281 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 57.8132 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.3873 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 45.3858 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) 177.3271 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 67.6892 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4623 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -62.5964 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 105.9147 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -13.2735 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -121.4852 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.5289 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 167.6204 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -77.0538 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 152.6657 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -82.2428 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 33.0831 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -93.6747 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 31.4169 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 146.7427 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 38.4333 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) -89.7609 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) 175.0311 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -13.4613 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 54.7856 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -60.9783 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 176.2696 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -68.3352 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 175.9009 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 53.1488 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 170.2018 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 54.4378 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -68.3142 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -46.7613 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.1351 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 66.6494 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 61.0329 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -178.7931 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -58.9727 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.024 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -58.85 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.9704 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0051 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 59.169 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.9894 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) 116.4649 -DE/DX = 0.0 ! ! D48 D(7,19,20,6) 35.3317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.130918 -0.166108 1.551948 2 1 0 -0.990572 -1.217444 1.815074 3 1 0 -0.462406 0.443611 2.156710 4 1 0 -2.158421 0.108036 1.772400 5 6 0 -0.806193 0.059064 0.105395 6 1 0 -0.815908 1.347338 -0.133248 7 6 0 0.676241 0.053747 -0.320910 8 6 0 1.553745 -1.021053 0.284359 9 1 0 1.084235 -1.984307 0.073751 10 1 0 1.566796 -0.900400 1.368804 11 6 0 2.974551 -0.997982 -0.266962 12 1 0 3.461969 -0.048849 -0.049294 13 1 0 3.571743 -1.795694 0.172958 14 1 0 2.974748 -1.135701 -1.349038 15 8 0 -1.509757 -0.670268 -0.825210 16 8 0 -2.872423 -0.808813 -0.440957 17 1 0 -3.306775 -0.336021 -1.158843 18 1 0 0.697454 0.007841 -1.415652 19 8 0 1.114532 1.328555 0.113128 20 8 0 0.119687 2.198899 -0.333576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092813 0.000000 3 H 1.088303 1.776170 0.000000 4 H 1.086055 1.767085 1.771093 0.000000 5 C 1.499555 2.141605 2.115173 2.147050 0.000000 6 H 2.286840 3.225612 2.487085 2.640020 1.310227 7 C 2.611849 2.992761 2.754470 3.524230 1.542522 8 C 3.089519 2.975769 3.117017 4.155632 2.601535 9 H 3.224564 2.815157 3.553252 4.216411 2.783897 10 H 2.801855 2.615303 2.558285 3.880345 2.854444 11 C 4.566763 4.483887 4.445790 5.632910 3.943351 12 H 4.865423 4.966549 4.528762 5.910327 4.272327 13 H 5.164512 4.883199 5.022361 6.246373 4.755104 14 H 5.119798 5.073663 5.157375 6.135119 4.223548 15 O 2.459385 2.745915 3.351047 2.788207 1.375847 16 O 2.723523 2.966145 3.758274 2.499872 2.306734 17 H 3.480174 3.871161 4.437471 3.179322 2.829718 18 H 3.489965 3.845562 3.781129 4.281324 2.139430 19 O 3.057167 3.716207 2.728752 3.867179 2.302357 20 O 3.272992 4.185782 3.101837 3.741205 2.372518 6 7 8 9 10 6 H 0.000000 7 C 1.983710 0.000000 8 C 3.376230 1.513790 0.000000 9 H 3.840996 2.115628 1.092086 0.000000 10 H 3.603577 2.135092 1.091213 1.756382 0.000000 11 C 4.459371 2.528097 1.524198 2.159216 2.160330 12 H 4.500736 2.800818 2.167447 3.068348 2.515516 13 H 5.405912 3.471061 2.164439 2.496620 2.500281 14 H 4.691770 2.784775 2.168037 2.513663 3.069912 15 O 2.242983 2.357351 3.277077 3.043620 3.785741 16 O 2.995485 3.653962 4.490222 4.159550 4.794819 17 H 3.176470 4.088823 5.116323 4.849444 5.518987 18 H 2.393549 1.095910 2.163769 2.517256 3.055136 19 O 1.946189 1.416200 2.396432 3.313234 2.597982 20 O 1.280869 2.216211 3.578611 4.312248 3.820717 11 12 13 14 15 11 C 0.000000 12 H 1.088949 0.000000 13 H 1.089271 1.764345 0.000000 14 H 1.090804 1.762943 1.763083 0.000000 15 O 4.530790 5.070135 5.299487 4.538922 0.000000 16 O 5.852621 6.391829 6.548137 5.926288 1.422570 17 H 6.378770 6.865091 7.156700 6.335077 1.858039 18 H 2.741595 3.084266 3.746726 2.549156 2.383324 19 O 3.002818 2.726552 3.975223 3.416269 3.429674 20 O 4.286576 4.037826 5.303776 4.505785 3.336002 16 17 18 19 20 16 O 0.000000 17 H 0.963096 0.000000 18 H 3.789588 4.027163 0.000000 19 O 4.557540 4.892513 2.062864 0.000000 20 O 4.243888 4.341374 2.511063 1.395263 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 -1.122146 -0.138607 1.566336 2 1 0 -0.991786 -1.192545 1.824137 3 1 0 -0.442612 0.461038 2.168883 4 1 0 -2.144936 0.146109 1.795141 5 6 0 -0.805031 0.088980 0.118473 6 1 0 -0.801938 1.378271 -0.114790 7 6 0 0.674233 0.068837 -0.318272 8 6 0 1.543813 -1.018261 0.276376 9 1 0 1.062049 -1.975300 0.065113 10 1 0 1.565801 -0.902313 1.361189 11 6 0 2.960900 -1.008802 -0.284832 12 1 0 3.460463 -0.066113 -0.066693 13 1 0 3.552152 -1.814996 0.147587 14 1 0 2.951985 -1.141974 -1.367439 15 8 0 -1.523235 -0.628510 -0.810152 16 8 0 -2.884653 -0.753386 -0.416892 17 1 0 -3.318673 -0.272747 -1.129751 18 1 0 0.687274 0.027290 -1.413317 19 8 0 1.129845 1.336820 0.117915 20 8 0 0.141744 2.220126 -0.318189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350212 1.0639966 0.8883817 ********************************************************************** 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 -- -19.35848 -19.33884 -19.31664 -19.30325 -10.37493 Alpha occ. eigenvalues -- -10.35660 -10.29793 -10.29477 -10.28022 -1.27824 Alpha occ. eigenvalues -- -1.24502 -1.06282 -0.98478 -0.89278 -0.86698 Alpha occ. eigenvalues -- -0.79872 -0.73424 -0.67879 -0.65402 -0.63471 Alpha occ. eigenvalues -- -0.60751 -0.58316 -0.56212 -0.53589 -0.52416 Alpha occ. eigenvalues -- -0.51600 -0.50154 -0.48938 -0.48092 -0.46592 Alpha occ. eigenvalues -- -0.44968 -0.43341 -0.43042 -0.41906 -0.40143 Alpha occ. eigenvalues -- -0.33751 -0.30905 Alpha virt. eigenvalues -- 0.02589 0.03215 0.03700 0.04564 0.05030 Alpha virt. eigenvalues -- 0.05495 0.05961 0.06658 0.06766 0.07670 Alpha virt. eigenvalues -- 0.07964 0.08306 0.09932 0.10944 0.11282 Alpha virt. eigenvalues -- 0.11697 0.11849 0.12191 0.12672 0.13144 Alpha virt. eigenvalues -- 0.13626 0.13910 0.14447 0.14685 0.15321 Alpha virt. eigenvalues -- 0.15628 0.15890 0.16474 0.17065 0.17346 Alpha virt. eigenvalues -- 0.18260 0.18698 0.19801 0.20403 0.20669 Alpha virt. eigenvalues -- 0.21084 0.21721 0.22237 0.22793 0.23148 Alpha virt. eigenvalues -- 0.23667 0.24300 0.24541 0.24808 0.24978 Alpha virt. eigenvalues -- 0.25869 0.26340 0.26864 0.27490 0.27987 Alpha virt. eigenvalues -- 0.28407 0.28991 0.29643 0.30017 0.30333 Alpha virt. eigenvalues -- 0.31435 0.31831 0.31997 0.32798 0.33302 Alpha virt. eigenvalues -- 0.34385 0.34589 0.35031 0.35493 0.36019 Alpha virt. eigenvalues -- 0.36338 0.36831 0.37416 0.37976 0.38352 Alpha virt. eigenvalues -- 0.38668 0.39069 0.39581 0.39798 0.39896 Alpha virt. eigenvalues -- 0.40106 0.40918 0.40982 0.41387 0.42389 Alpha virt. eigenvalues -- 0.42555 0.43304 0.43401 0.44162 0.45157 Alpha virt. eigenvalues -- 0.45588 0.45761 0.46489 0.46595 0.46929 Alpha virt. eigenvalues -- 0.47986 0.48236 0.48765 0.49437 0.49709 Alpha virt. eigenvalues -- 0.50422 0.50719 0.52289 0.52610 0.53046 Alpha virt. eigenvalues -- 0.53642 0.53993 0.54872 0.55078 0.55614 Alpha virt. eigenvalues -- 0.56266 0.56689 0.57474 0.57796 0.58067 Alpha virt. eigenvalues -- 0.58695 0.59411 0.60818 0.61267 0.61717 Alpha virt. eigenvalues -- 0.62207 0.63334 0.64036 0.64220 0.66155 Alpha virt. eigenvalues -- 0.66475 0.67935 0.68004 0.68288 0.69998 Alpha virt. eigenvalues -- 0.70420 0.70818 0.72181 0.72556 0.73552 Alpha virt. eigenvalues -- 0.73730 0.74250 0.74912 0.75551 0.76511 Alpha virt. eigenvalues -- 0.77543 0.77908 0.78673 0.79277 0.79713 Alpha virt. eigenvalues -- 0.80409 0.81155 0.81618 0.82333 0.83058 Alpha virt. eigenvalues -- 0.84122 0.84274 0.84946 0.86294 0.86679 Alpha virt. eigenvalues -- 0.87076 0.87548 0.88647 0.88834 0.89674 Alpha virt. eigenvalues -- 0.90108 0.90722 0.91406 0.92291 0.92734 Alpha virt. eigenvalues -- 0.93264 0.93762 0.93937 0.94307 0.94728 Alpha virt. eigenvalues -- 0.95804 0.96329 0.96885 0.97909 0.98476 Alpha virt. eigenvalues -- 0.98811 0.99640 1.00954 1.01516 1.01634 Alpha virt. eigenvalues -- 1.02335 1.02594 1.03584 1.03886 1.04301 Alpha virt. eigenvalues -- 1.04961 1.05437 1.06509 1.07609 1.07624 Alpha virt. eigenvalues -- 1.09001 1.09113 1.09630 1.10307 1.11937 Alpha virt. eigenvalues -- 1.12406 1.12708 1.13159 1.13568 1.14908 Alpha virt. eigenvalues -- 1.15757 1.16339 1.17020 1.17526 1.18381 Alpha virt. eigenvalues -- 1.18949 1.20486 1.20599 1.21390 1.22118 Alpha virt. eigenvalues -- 1.23141 1.23731 1.24541 1.25426 1.25881 Alpha virt. eigenvalues -- 1.27552 1.27722 1.28375 1.28814 1.29596 Alpha virt. eigenvalues -- 1.31328 1.31717 1.32491 1.33348 1.34741 Alpha virt. eigenvalues -- 1.35248 1.36591 1.36753 1.37584 1.38215 Alpha virt. eigenvalues -- 1.39030 1.39782 1.41109 1.41341 1.42361 Alpha virt. eigenvalues -- 1.43143 1.44319 1.45328 1.45891 1.46977 Alpha virt. eigenvalues -- 1.47470 1.47966 1.50070 1.50124 1.51145 Alpha virt. eigenvalues -- 1.51408 1.51717 1.52737 1.53197 1.54150 Alpha virt. eigenvalues -- 1.54492 1.55664 1.56747 1.56984 1.57570 Alpha virt. eigenvalues -- 1.58484 1.58953 1.59408 1.60033 1.61128 Alpha virt. eigenvalues -- 1.62150 1.62686 1.63045 1.63580 1.64765 Alpha virt. eigenvalues -- 1.65120 1.65278 1.65911 1.67414 1.68060 Alpha virt. eigenvalues -- 1.69306 1.70158 1.70915 1.71992 1.72198 Alpha virt. eigenvalues -- 1.73717 1.74058 1.74936 1.75543 1.76789 Alpha virt. eigenvalues -- 1.77448 1.78218 1.78674 1.80798 1.81396 Alpha virt. eigenvalues -- 1.81806 1.82067 1.83275 1.83995 1.85836 Alpha virt. eigenvalues -- 1.86326 1.86761 1.87523 1.88769 1.89766 Alpha virt. eigenvalues -- 1.90821 1.91423 1.92565 1.93566 1.94427 Alpha virt. eigenvalues -- 1.94775 1.96677 1.97409 1.97620 2.00120 Alpha virt. eigenvalues -- 2.01522 2.02471 2.02791 2.04660 2.06276 Alpha virt. eigenvalues -- 2.07365 2.07944 2.09352 2.09818 2.11296 Alpha virt. eigenvalues -- 2.11864 2.13274 2.14769 2.16205 2.16749 Alpha virt. eigenvalues -- 2.18019 2.18628 2.19559 2.20624 2.21307 Alpha virt. eigenvalues -- 2.21995 2.23044 2.25872 2.26431 2.27181 Alpha virt. eigenvalues -- 2.28304 2.28968 2.29506 2.30699 2.32518 Alpha virt. eigenvalues -- 2.33140 2.35819 2.36438 2.37425 2.37937 Alpha virt. eigenvalues -- 2.38767 2.40930 2.42079 2.43182 2.45023 Alpha virt. eigenvalues -- 2.45619 2.47285 2.48374 2.49261 2.50788 Alpha virt. eigenvalues -- 2.54595 2.55013 2.56430 2.56966 2.58436 Alpha virt. eigenvalues -- 2.60496 2.61430 2.62586 2.64578 2.66563 Alpha virt. eigenvalues -- 2.68999 2.70275 2.71740 2.74044 2.74259 Alpha virt. eigenvalues -- 2.76509 2.79537 2.80944 2.82856 2.84678 Alpha virt. eigenvalues -- 2.85321 2.86141 2.87863 2.89599 2.92580 Alpha virt. eigenvalues -- 2.94858 2.96103 2.97817 2.98761 3.02120 Alpha virt. eigenvalues -- 3.06077 3.06817 3.08663 3.11677 3.13117 Alpha virt. eigenvalues -- 3.14564 3.17747 3.18133 3.19117 3.21324 Alpha virt. eigenvalues -- 3.21928 3.22546 3.25100 3.25494 3.27787 Alpha virt. eigenvalues -- 3.29106 3.30438 3.34610 3.35243 3.36216 Alpha virt. eigenvalues -- 3.38271 3.39251 3.39810 3.41502 3.42711 Alpha virt. eigenvalues -- 3.43113 3.45220 3.46426 3.47498 3.48235 Alpha virt. eigenvalues -- 3.50535 3.51098 3.51858 3.53071 3.54466 Alpha virt. eigenvalues -- 3.56454 3.57348 3.58136 3.59442 3.60620 Alpha virt. eigenvalues -- 3.61727 3.63436 3.64502 3.65664 3.68262 Alpha virt. eigenvalues -- 3.69421 3.69699 3.70270 3.72870 3.73831 Alpha virt. eigenvalues -- 3.74197 3.76759 3.78008 3.78732 3.79856 Alpha virt. eigenvalues -- 3.81237 3.81709 3.82386 3.85630 3.86522 Alpha virt. eigenvalues -- 3.87622 3.89962 3.91245 3.92721 3.93419 Alpha virt. eigenvalues -- 3.95469 3.96428 3.97532 4.00095 4.00921 Alpha virt. eigenvalues -- 4.01593 4.02157 4.03308 4.04142 4.07093 Alpha virt. eigenvalues -- 4.07296 4.08732 4.10314 4.11950 4.13789 Alpha virt. eigenvalues -- 4.14542 4.15131 4.16854 4.18103 4.19867 Alpha virt. eigenvalues -- 4.20683 4.23232 4.23862 4.25143 4.26709 Alpha virt. eigenvalues -- 4.29977 4.30541 4.32477 4.34205 4.35112 Alpha virt. eigenvalues -- 4.35345 4.36299 4.37940 4.38662 4.42827 Alpha virt. eigenvalues -- 4.43853 4.44187 4.46940 4.47455 4.49813 Alpha virt. eigenvalues -- 4.51025 4.52696 4.53315 4.56032 4.56613 Alpha virt. eigenvalues -- 4.57258 4.58716 4.60362 4.61923 4.63375 Alpha virt. eigenvalues -- 4.63894 4.65061 4.66351 4.66878 4.69333 Alpha virt. eigenvalues -- 4.72034 4.73488 4.75092 4.78199 4.78519 Alpha virt. eigenvalues -- 4.79986 4.81665 4.85047 4.85281 4.89300 Alpha virt. eigenvalues -- 4.90096 4.90969 4.93810 4.95575 4.96317 Alpha virt. eigenvalues -- 4.97256 4.98751 5.00109 5.01459 5.04230 Alpha virt. eigenvalues -- 5.05520 5.06266 5.09021 5.10171 5.11826 Alpha virt. eigenvalues -- 5.12765 5.14689 5.15397 5.16995 5.17631 Alpha virt. eigenvalues -- 5.19258 5.20306 5.22415 5.24976 5.26210 Alpha virt. eigenvalues -- 5.28627 5.29563 5.32556 5.35032 5.40563 Alpha virt. eigenvalues -- 5.41059 5.41751 5.44709 5.46298 5.47834 Alpha virt. eigenvalues -- 5.49994 5.50270 5.53999 5.54354 5.57710 Alpha virt. eigenvalues -- 5.62657 5.66816 5.69907 5.70614 5.73919 Alpha virt. eigenvalues -- 5.75705 5.80114 5.85619 5.86948 5.89102 Alpha virt. eigenvalues -- 5.92938 5.93889 5.97561 5.98256 5.99651 Alpha virt. eigenvalues -- 6.02630 6.05546 6.06488 6.11149 6.14693 Alpha virt. eigenvalues -- 6.17359 6.21252 6.23969 6.27786 6.29486 Alpha virt. eigenvalues -- 6.30955 6.41115 6.44145 6.47142 6.48873 Alpha virt. eigenvalues -- 6.49818 6.54459 6.55881 6.56232 6.58635 Alpha virt. eigenvalues -- 6.60067 6.62794 6.65807 6.67085 6.69026 Alpha virt. eigenvalues -- 6.71014 6.73747 6.75749 6.78929 6.84212 Alpha virt. eigenvalues -- 6.87194 6.89422 6.91275 6.93411 6.94942 Alpha virt. eigenvalues -- 6.98991 7.00472 7.02882 7.03876 7.06842 Alpha virt. eigenvalues -- 7.08221 7.11408 7.13081 7.19241 7.20532 Alpha virt. eigenvalues -- 7.21320 7.29578 7.36294 7.37476 7.44430 Alpha virt. eigenvalues -- 7.45329 7.55444 7.60912 7.65335 7.71661 Alpha virt. eigenvalues -- 7.84464 7.92853 8.01177 8.21056 8.34513 Alpha virt. eigenvalues -- 8.42911 14.15721 15.15859 15.28654 15.57051 Alpha virt. eigenvalues -- 17.22523 17.45627 18.09543 18.79616 19.26622 Beta occ. eigenvalues -- -19.35531 -19.33874 -19.31539 -19.29147 -10.36871 Beta occ. eigenvalues -- -10.35665 -10.29783 -10.29466 -10.28017 -1.27331 Beta occ. eigenvalues -- -1.23244 -1.05758 -0.96640 -0.88446 -0.86134 Beta occ. eigenvalues -- -0.79453 -0.72852 -0.67300 -0.64326 -0.62800 Beta occ. eigenvalues -- -0.59721 -0.57380 -0.55567 -0.52754 -0.52011 Beta occ. eigenvalues -- -0.50651 -0.49337 -0.48779 -0.47119 -0.45974 Beta occ. eigenvalues -- -0.43805 -0.42778 -0.41913 -0.41302 -0.38264 Beta occ. eigenvalues -- -0.32004 Beta virt. eigenvalues -- -0.04950 0.02700 0.03277 0.03783 0.04640 Beta virt. eigenvalues -- 0.05068 0.05551 0.06023 0.06736 0.06846 Beta virt. eigenvalues -- 0.07748 0.08113 0.08452 0.10044 0.11020 Beta virt. eigenvalues -- 0.11348 0.11777 0.11975 0.12275 0.12762 Beta virt. eigenvalues -- 0.13207 0.13890 0.14198 0.14490 0.14754 Beta virt. eigenvalues -- 0.15374 0.15713 0.15973 0.16567 0.17154 Beta virt. eigenvalues -- 0.17421 0.18364 0.18792 0.19935 0.20673 Beta virt. eigenvalues -- 0.20820 0.21385 0.21928 0.22430 0.22919 Beta virt. eigenvalues -- 0.23297 0.23761 0.24337 0.24766 0.24997 Beta virt. eigenvalues -- 0.25104 0.25953 0.26480 0.27186 0.27817 Beta virt. eigenvalues -- 0.28161 0.28494 0.29291 0.29783 0.30245 Beta virt. eigenvalues -- 0.30757 0.31572 0.31931 0.32137 0.32887 Beta virt. eigenvalues -- 0.33393 0.34441 0.34752 0.35123 0.35596 Beta virt. eigenvalues -- 0.36427 0.36453 0.36973 0.37568 0.38082 Beta virt. eigenvalues -- 0.38486 0.38734 0.39156 0.39636 0.39991 Beta virt. eigenvalues -- 0.40155 0.40342 0.41066 0.41128 0.41549 Beta virt. eigenvalues -- 0.42500 0.42641 0.43448 0.43455 0.44235 Beta virt. eigenvalues -- 0.45203 0.45645 0.45958 0.46554 0.46709 Beta virt. eigenvalues -- 0.47104 0.48077 0.48308 0.48902 0.49473 Beta virt. eigenvalues -- 0.49840 0.50708 0.50763 0.52324 0.52640 Beta virt. eigenvalues -- 0.53186 0.53735 0.54134 0.54940 0.55183 Beta virt. eigenvalues -- 0.55851 0.56399 0.56800 0.57570 0.57848 Beta virt. eigenvalues -- 0.58276 0.58796 0.59524 0.60896 0.61300 Beta virt. eigenvalues -- 0.61826 0.62293 0.63475 0.64171 0.64363 Beta virt. eigenvalues -- 0.66214 0.66627 0.68009 0.68061 0.68397 Beta virt. eigenvalues -- 0.70066 0.70586 0.70982 0.72279 0.72696 Beta virt. eigenvalues -- 0.73635 0.73874 0.74379 0.75028 0.75618 Beta virt. eigenvalues -- 0.76571 0.77611 0.78022 0.78832 0.79373 Beta virt. eigenvalues -- 0.79805 0.80509 0.81221 0.81690 0.82406 Beta virt. eigenvalues -- 0.83129 0.84246 0.84318 0.85042 0.86351 Beta virt. eigenvalues -- 0.86754 0.87192 0.87608 0.88689 0.88989 Beta virt. eigenvalues -- 0.89736 0.90191 0.90769 0.91533 0.92333 Beta virt. eigenvalues -- 0.92781 0.93317 0.93842 0.94167 0.94419 Beta virt. eigenvalues -- 0.94843 0.95900 0.96429 0.97000 0.97949 Beta virt. eigenvalues -- 0.98571 0.98899 0.99689 1.01046 1.01616 Beta virt. eigenvalues -- 1.01691 1.02439 1.03016 1.03690 1.03993 Beta virt. eigenvalues -- 1.04469 1.05026 1.05487 1.06604 1.07657 Beta virt. eigenvalues -- 1.07779 1.09061 1.09213 1.09722 1.10365 Beta virt. eigenvalues -- 1.11996 1.12574 1.12787 1.13266 1.13628 Beta virt. eigenvalues -- 1.14997 1.15872 1.16395 1.17086 1.17559 Beta virt. eigenvalues -- 1.18461 1.19016 1.20579 1.20676 1.21505 Beta virt. eigenvalues -- 1.22167 1.23190 1.23808 1.24656 1.25457 Beta virt. eigenvalues -- 1.25960 1.27616 1.27833 1.28473 1.29012 Beta virt. eigenvalues -- 1.29636 1.31416 1.31820 1.32608 1.33428 Beta virt. eigenvalues -- 1.34823 1.35350 1.36643 1.36814 1.37680 Beta virt. eigenvalues -- 1.38276 1.39119 1.39834 1.41209 1.41500 Beta virt. eigenvalues -- 1.42472 1.43258 1.44486 1.45462 1.45981 Beta virt. eigenvalues -- 1.47111 1.47633 1.48082 1.50171 1.50186 Beta virt. eigenvalues -- 1.51203 1.51536 1.51798 1.52835 1.53282 Beta virt. eigenvalues -- 1.54263 1.54607 1.55881 1.56918 1.57059 Beta virt. eigenvalues -- 1.57740 1.58583 1.59060 1.59551 1.60130 Beta virt. eigenvalues -- 1.61236 1.62238 1.62860 1.63136 1.63720 Beta virt. eigenvalues -- 1.64855 1.65210 1.65442 1.66053 1.67529 Beta virt. eigenvalues -- 1.68177 1.69460 1.70281 1.71071 1.72101 Beta virt. eigenvalues -- 1.72424 1.73873 1.74212 1.75091 1.75725 Beta virt. eigenvalues -- 1.76888 1.77568 1.78365 1.78850 1.81100 Beta virt. eigenvalues -- 1.81517 1.81918 1.82210 1.83410 1.84179 Beta virt. eigenvalues -- 1.86009 1.86492 1.86915 1.87642 1.88866 Beta virt. eigenvalues -- 1.89894 1.91086 1.91569 1.92803 1.93744 Beta virt. eigenvalues -- 1.94538 1.94976 1.97171 1.97573 1.97787 Beta virt. eigenvalues -- 2.00254 2.01688 2.02727 2.03057 2.04841 Beta virt. eigenvalues -- 2.06372 2.07518 2.08089 2.09504 2.09964 Beta virt. eigenvalues -- 2.11385 2.11934 2.13335 2.14909 2.16339 Beta virt. eigenvalues -- 2.16875 2.18225 2.18764 2.19699 2.20754 Beta virt. eigenvalues -- 2.21530 2.22130 2.23251 2.26036 2.26591 Beta virt. eigenvalues -- 2.27498 2.28580 2.29422 2.29844 2.30865 Beta virt. eigenvalues -- 2.32639 2.33410 2.36110 2.36690 2.37805 Beta virt. eigenvalues -- 2.38202 2.39300 2.41201 2.42293 2.43455 Beta virt. eigenvalues -- 2.45299 2.45861 2.47549 2.48652 2.49461 Beta virt. eigenvalues -- 2.51066 2.54877 2.55350 2.56791 2.57168 Beta virt. eigenvalues -- 2.58586 2.60885 2.61717 2.62904 2.64826 Beta virt. eigenvalues -- 2.66835 2.69142 2.70493 2.71910 2.74398 Beta virt. eigenvalues -- 2.74481 2.76755 2.79828 2.81307 2.83269 Beta virt. eigenvalues -- 2.84927 2.85524 2.86292 2.88134 2.89844 Beta virt. eigenvalues -- 2.92780 2.95177 2.96296 2.98166 2.99657 Beta virt. eigenvalues -- 3.02397 3.06546 3.07084 3.08915 3.11902 Beta virt. eigenvalues -- 3.13629 3.14786 3.17971 3.18352 3.19495 Beta virt. eigenvalues -- 3.21464 3.22241 3.22999 3.25536 3.25634 Beta virt. eigenvalues -- 3.27922 3.29412 3.30725 3.34917 3.35529 Beta virt. eigenvalues -- 3.36530 3.38449 3.39683 3.40190 3.41680 Beta virt. eigenvalues -- 3.42874 3.43281 3.45514 3.46588 3.47679 Beta virt. eigenvalues -- 3.48604 3.50802 3.51365 3.52095 3.53684 Beta virt. eigenvalues -- 3.54553 3.56618 3.57531 3.58404 3.59678 Beta virt. eigenvalues -- 3.60862 3.62220 3.63596 3.64829 3.65833 Beta virt. eigenvalues -- 3.68624 3.69708 3.69932 3.70498 3.73138 Beta virt. eigenvalues -- 3.74005 3.74370 3.76981 3.78212 3.78935 Beta virt. eigenvalues -- 3.79975 3.81475 3.81943 3.82615 3.85792 Beta virt. eigenvalues -- 3.86809 3.87823 3.90584 3.91669 3.93049 Beta virt. eigenvalues -- 3.93698 3.95933 3.96737 3.97913 4.00453 Beta virt. eigenvalues -- 4.01129 4.01734 4.02537 4.03563 4.04309 Beta virt. eigenvalues -- 4.07286 4.07682 4.08978 4.10684 4.12291 Beta virt. eigenvalues -- 4.13986 4.14959 4.15295 4.17114 4.18405 Beta virt. eigenvalues -- 4.20127 4.20875 4.23596 4.24082 4.25403 Beta virt. eigenvalues -- 4.26918 4.30389 4.30936 4.32740 4.34443 Beta virt. eigenvalues -- 4.35556 4.35618 4.36824 4.38278 4.38951 Beta virt. eigenvalues -- 4.43028 4.44348 4.44449 4.47100 4.47607 Beta virt. eigenvalues -- 4.50102 4.51311 4.53031 4.53505 4.56217 Beta virt. eigenvalues -- 4.56846 4.57405 4.58927 4.60555 4.62022 Beta virt. eigenvalues -- 4.63623 4.64102 4.65173 4.66665 4.67164 Beta virt. eigenvalues -- 4.69573 4.72271 4.73697 4.75212 4.78382 Beta virt. eigenvalues -- 4.78765 4.80242 4.82033 4.85229 4.85350 Beta virt. eigenvalues -- 4.89500 4.90344 4.91135 4.94031 4.95639 Beta virt. eigenvalues -- 4.96631 4.97354 4.99110 5.00248 5.01640 Beta virt. eigenvalues -- 5.04392 5.05656 5.06399 5.09134 5.10340 Beta virt. eigenvalues -- 5.11970 5.12970 5.14922 5.15526 5.17142 Beta virt. eigenvalues -- 5.17702 5.19355 5.20417 5.22602 5.25184 Beta virt. eigenvalues -- 5.26276 5.28720 5.29750 5.32817 5.35285 Beta virt. eigenvalues -- 5.40653 5.41135 5.41971 5.44846 5.46417 Beta virt. eigenvalues -- 5.47962 5.50294 5.50540 5.54118 5.54605 Beta virt. eigenvalues -- 5.57785 5.62810 5.67361 5.70314 5.70794 Beta virt. eigenvalues -- 5.74140 5.75820 5.80589 5.85822 5.87177 Beta virt. eigenvalues -- 5.89841 5.93137 5.94020 5.97734 5.98372 Beta virt. eigenvalues -- 5.99711 6.02845 6.05985 6.06975 6.11417 Beta virt. eigenvalues -- 6.14855 6.18179 6.21942 6.24317 6.28302 Beta virt. eigenvalues -- 6.29729 6.31407 6.41216 6.44965 6.47271 Beta virt. eigenvalues -- 6.49192 6.50026 6.54876 6.55990 6.56914 Beta virt. eigenvalues -- 6.59848 6.60897 6.63814 6.65951 6.68011 Beta virt. eigenvalues -- 6.69764 6.72141 6.74375 6.76749 6.79488 Beta virt. eigenvalues -- 6.84583 6.87585 6.89937 6.92445 6.93467 Beta virt. eigenvalues -- 6.95714 6.99620 7.01787 7.03483 7.05323 Beta virt. eigenvalues -- 7.07993 7.09136 7.12008 7.14527 7.20599 Beta virt. eigenvalues -- 7.21815 7.21923 7.30848 7.37022 7.38243 Beta virt. eigenvalues -- 7.45111 7.46323 7.57036 7.61738 7.66256 Beta virt. eigenvalues -- 7.72884 7.84852 7.93758 8.02937 8.21165 Beta virt. eigenvalues -- 8.34776 8.43400 14.17192 15.16232 15.28872 Beta virt. eigenvalues -- 15.57225 17.22849 17.45704 18.09711 18.79868 Beta virt. eigenvalues -- 19.26827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.089534 0.360651 0.325518 0.449985 -0.177888 -0.087879 2 H 0.360651 0.420568 -0.031031 -0.024806 0.033088 0.011402 3 H 0.325518 -0.031031 0.488127 -0.044148 0.031940 -0.073054 4 H 0.449985 -0.024806 -0.044148 0.548754 -0.057601 -0.020706 5 C -0.177888 0.033088 0.031940 -0.057601 6.420004 0.183222 6 H -0.087879 0.011402 -0.073054 -0.020706 0.183222 0.618500 7 C -0.157864 -0.047890 -0.026254 -0.019363 -0.344176 -0.034471 8 C -0.011447 -0.000247 0.004042 0.011529 0.042202 0.006686 9 H -0.006043 0.002900 -0.002951 0.000970 0.030740 0.001695 10 H -0.024645 -0.012315 -0.015667 0.004436 -0.047213 0.001669 11 C 0.006274 0.003331 0.003336 -0.000876 -0.019112 -0.004633 12 H 0.003750 0.000504 0.000273 -0.000003 0.001116 -0.000638 13 H -0.003270 -0.000365 -0.000117 -0.000207 0.001474 0.000383 14 H 0.003613 0.000423 0.000437 0.000155 -0.000139 -0.001096 15 O 0.050595 -0.006138 0.003135 0.009288 -0.328969 -0.000396 16 O 0.019589 0.004816 0.020498 -0.070011 -0.112773 -0.008707 17 H -0.003806 0.001905 -0.002165 0.001620 0.014606 0.018362 18 H 0.011480 -0.000198 0.004405 -0.002439 -0.081619 -0.031148 19 O -0.003950 -0.001767 0.011380 0.011054 0.023778 -0.038052 20 O 0.028699 0.002092 0.016509 0.001391 -0.202156 0.083309 7 8 9 10 11 12 1 C -0.157864 -0.011447 -0.006043 -0.024645 0.006274 0.003750 2 H -0.047890 -0.000247 0.002900 -0.012315 0.003331 0.000504 3 H -0.026254 0.004042 -0.002951 -0.015667 0.003336 0.000273 4 H -0.019363 0.011529 0.000970 0.004436 -0.000876 -0.000003 5 C -0.344176 0.042202 0.030740 -0.047213 -0.019112 0.001116 6 H -0.034471 0.006686 0.001695 0.001669 -0.004633 -0.000638 7 C 6.124885 -0.209689 0.014202 -0.049231 0.060877 -0.014524 8 C -0.209689 5.833963 0.386602 0.436394 -0.093207 0.012365 9 H 0.014202 0.386602 0.416487 -0.046001 -0.047549 0.004105 10 H -0.049231 0.436394 -0.046001 0.569019 -0.047795 -0.011683 11 C 0.060877 -0.093207 -0.047549 -0.047795 6.008662 0.369982 12 H -0.014524 0.012365 0.004105 -0.011683 0.369982 0.349104 13 H 0.011107 -0.051417 -0.009866 0.002862 0.449730 -0.016365 14 H -0.022378 0.019685 -0.007036 0.000330 0.389797 0.009165 15 O 0.025122 0.016390 -0.004830 -0.001000 0.000926 0.000505 16 O 0.008538 -0.007297 -0.002828 -0.001417 0.000789 -0.000010 17 H -0.004623 0.000359 0.000266 0.000055 -0.000160 -0.000039 18 H 0.300329 -0.073921 -0.017801 0.006354 -0.000812 0.000120 19 O -0.150279 0.085609 -0.002096 0.016101 0.008359 -0.002823 20 O -0.043654 -0.012342 -0.001808 -0.006506 -0.003837 0.000295 13 14 15 16 17 18 1 C -0.003270 0.003613 0.050595 0.019589 -0.003806 0.011480 2 H -0.000365 0.000423 -0.006138 0.004816 0.001905 -0.000198 3 H -0.000117 0.000437 0.003135 0.020498 -0.002165 0.004405 4 H -0.000207 0.000155 0.009288 -0.070011 0.001620 -0.002439 5 C 0.001474 -0.000139 -0.328969 -0.112773 0.014606 -0.081619 6 H 0.000383 -0.001096 -0.000396 -0.008707 0.018362 -0.031148 7 C 0.011107 -0.022378 0.025122 0.008538 -0.004623 0.300329 8 C -0.051417 0.019685 0.016390 -0.007297 0.000359 -0.073921 9 H -0.009866 -0.007036 -0.004830 -0.002828 0.000266 -0.017801 10 H 0.002862 0.000330 -0.001000 -0.001417 0.000055 0.006354 11 C 0.449730 0.389797 0.000926 0.000789 -0.000160 -0.000812 12 H -0.016365 0.009165 0.000505 -0.000010 -0.000039 0.000120 13 H 0.388726 -0.005846 -0.000725 -0.000039 0.000024 -0.002109 14 H -0.005846 0.361674 0.000886 0.000350 -0.000039 -0.004946 15 O -0.000725 0.000886 8.858753 -0.186827 0.023581 0.017459 16 O -0.000039 0.000350 -0.186827 8.444831 0.163514 -0.000010 17 H 0.000024 -0.000039 0.023581 0.163514 0.645327 -0.002383 18 H -0.002109 -0.004946 0.017459 -0.000010 -0.002383 0.532457 19 O 0.000861 -0.004350 0.015458 -0.000182 -0.000304 -0.053500 20 O -0.000238 0.000079 -0.003120 0.005247 0.001173 0.040697 19 20 1 C -0.003950 0.028699 2 H -0.001767 0.002092 3 H 0.011380 0.016509 4 H 0.011054 0.001391 5 C 0.023778 -0.202156 6 H -0.038052 0.083309 7 C -0.150279 -0.043654 8 C 0.085609 -0.012342 9 H -0.002096 -0.001808 10 H 0.016101 -0.006506 11 C 0.008359 -0.003837 12 H -0.002823 0.000295 13 H 0.000861 -0.000238 14 H -0.004350 0.000079 15 O 0.015458 -0.003120 16 O -0.000182 0.005247 17 H -0.000304 0.001173 18 H -0.053500 0.040697 19 O 8.790787 -0.221594 20 O -0.221594 8.830912 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006192 0.002392 -0.000952 0.001450 -0.063553 0.012929 2 H 0.002392 0.022805 0.000912 -0.002946 0.000819 -0.002621 3 H -0.000952 0.000912 -0.001409 0.000192 -0.000912 0.002211 4 H 0.001450 -0.002946 0.000192 0.007451 -0.002034 0.002282 5 C -0.063553 0.000819 -0.000912 -0.002034 0.846611 -0.011488 6 H 0.012929 -0.002621 0.002211 0.002282 -0.011488 -0.090660 7 C 0.013487 0.001543 -0.001644 0.000808 -0.004688 0.019130 8 C -0.000760 -0.001949 0.000123 0.000576 -0.005286 -0.004352 9 H -0.000169 0.001114 -0.000172 -0.000131 0.000614 -0.000423 10 H 0.001594 -0.002097 0.000719 0.000233 -0.005731 -0.000053 11 C -0.000951 0.000386 0.000270 -0.000104 0.003115 -0.000784 12 H 0.000256 0.000020 -0.000052 0.000001 -0.000652 0.000194 13 H 0.000034 0.000044 -0.000006 0.000004 -0.000041 -0.000036 14 H -0.000080 -0.000025 -0.000015 -0.000004 -0.000254 -0.000094 15 O 0.006773 0.000959 -0.000305 -0.000733 -0.090898 0.008428 16 O 0.003179 -0.002285 -0.000046 0.000901 -0.019921 0.001431 17 H -0.001734 0.000029 0.000076 -0.000170 0.006135 -0.000770 18 H 0.001612 -0.000032 0.000313 0.000282 -0.019392 -0.003273 19 O -0.004265 0.000801 -0.001412 -0.000644 0.000226 0.001908 20 O 0.014245 -0.001388 0.001997 0.001412 -0.136262 -0.043964 7 8 9 10 11 12 1 C 0.013487 -0.000760 -0.000169 0.001594 -0.000951 0.000256 2 H 0.001543 -0.001949 0.001114 -0.002097 0.000386 0.000020 3 H -0.001644 0.000123 -0.000172 0.000719 0.000270 -0.000052 4 H 0.000808 0.000576 -0.000131 0.000233 -0.000104 0.000001 5 C -0.004688 -0.005286 0.000614 -0.005731 0.003115 -0.000652 6 H 0.019130 -0.004352 -0.000423 -0.000053 -0.000784 0.000194 7 C -0.023457 0.006279 0.006719 0.003677 0.004510 -0.003933 8 C 0.006279 0.011350 -0.005282 -0.001614 -0.005749 0.002267 9 H 0.006719 -0.005282 0.004764 -0.003181 0.001002 -0.000561 10 H 0.003677 -0.001614 -0.003181 -0.000650 -0.001928 0.001369 11 C 0.004510 -0.005749 0.001002 -0.001928 0.010834 -0.002733 12 H -0.003933 0.002267 -0.000561 0.001369 -0.002733 0.001094 13 H -0.000749 0.000068 -0.000234 0.000253 0.001397 -0.000181 14 H -0.000349 0.000616 -0.000392 0.000205 -0.000945 0.000049 15 O -0.002542 0.000305 0.000776 0.000582 -0.000529 0.000081 16 O 0.000414 0.000567 -0.000766 0.000556 -0.000123 0.000003 17 H 0.000890 -0.000185 0.000064 -0.000077 0.000012 0.000001 18 H -0.006851 0.000122 -0.002735 0.001445 -0.000425 0.000642 19 O 0.004505 0.001138 -0.000650 0.000644 -0.003120 0.002648 20 O 0.001638 0.003562 -0.001058 0.002163 0.000290 0.000008 13 14 15 16 17 18 1 C 0.000034 -0.000080 0.006773 0.003179 -0.001734 0.001612 2 H 0.000044 -0.000025 0.000959 -0.002285 0.000029 -0.000032 3 H -0.000006 -0.000015 -0.000305 -0.000046 0.000076 0.000313 4 H 0.000004 -0.000004 -0.000733 0.000901 -0.000170 0.000282 5 C -0.000041 -0.000254 -0.090898 -0.019921 0.006135 -0.019392 6 H -0.000036 -0.000094 0.008428 0.001431 -0.000770 -0.003273 7 C -0.000749 -0.000349 -0.002542 0.000414 0.000890 -0.006851 8 C 0.000068 0.000616 0.000305 0.000567 -0.000185 0.000122 9 H -0.000234 -0.000392 0.000776 -0.000766 0.000064 -0.002735 10 H 0.000253 0.000205 0.000582 0.000556 -0.000077 0.001445 11 C 0.001397 -0.000945 -0.000529 -0.000123 0.000012 -0.000425 12 H -0.000181 0.000049 0.000081 0.000003 0.000001 0.000642 13 H -0.000219 0.000292 0.000025 -0.000012 0.000001 -0.000065 14 H 0.000292 0.000441 -0.000059 0.000015 -0.000003 0.000276 15 O 0.000025 -0.000059 0.165188 -0.006987 -0.000066 0.002735 16 O -0.000012 0.000015 -0.006987 0.014879 -0.002126 0.001097 17 H 0.000001 -0.000003 -0.000066 -0.002126 0.001875 -0.000002 18 H -0.000065 0.000276 0.002735 0.001097 -0.000002 0.014842 19 O -0.000046 0.000313 0.000751 -0.000280 0.000020 -0.002363 20 O -0.000035 0.000075 0.012156 0.003094 -0.000572 0.011146 19 20 1 C -0.004265 0.014245 2 H 0.000801 -0.001388 3 H -0.001412 0.001997 4 H -0.000644 0.001412 5 C 0.000226 -0.136262 6 H 0.001908 -0.043964 7 C 0.004505 0.001638 8 C 0.001138 0.003562 9 H -0.000650 -0.001058 10 H 0.000644 0.002163 11 C -0.003120 0.000290 12 H 0.002648 0.000008 13 H -0.000046 -0.000035 14 H 0.000313 0.000075 15 O 0.000751 0.012156 16 O -0.000280 0.003094 17 H 0.000020 -0.000572 18 H -0.002363 0.011146 19 O 0.060974 -0.034680 20 O -0.034680 0.617338 Mulliken charges and spin densities: 1 2 1 C -0.872897 -0.008321 2 H 0.283076 0.018480 3 H 0.285787 -0.000113 4 H 0.200977 0.008826 5 C 0.589474 0.496408 6 H 0.375553 -0.110005 7 C 0.579338 0.019387 8 C -0.396260 0.001796 9 H 0.290841 -0.000700 10 H 0.226251 -0.001892 11 C -1.084083 0.004425 12 H 0.294800 0.000520 13 H 0.235397 0.000493 14 H 0.259235 0.000060 15 O -0.490091 0.096638 16 O -0.278070 -0.006410 17 H 0.142726 0.003399 18 H 0.357584 -0.000625 19 O -0.484490 0.026468 20 O -0.515148 0.451165 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.103058 0.018872 5 C 0.589474 0.496408 7 C 0.936922 0.018762 8 C 0.120832 -0.000796 11 C -0.294651 0.005498 15 O -0.490091 0.096638 16 O -0.135344 -0.003010 19 O -0.484490 0.026468 20 O -0.139595 0.341160 Electronic spatial extent (au): = 1408.9873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3873 Y= -2.3030 Z= 0.0357 Tot= 2.6888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6332 YY= -62.7735 ZZ= -52.2462 XY= -5.8698 XZ= 2.5057 YZ= -0.4631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9177 YY= -8.2225 ZZ= 2.3048 XY= -5.8698 XZ= 2.5057 YZ= -0.4631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.9186 YYY= -10.3661 ZZZ= -5.6858 XYY= -3.3515 XXY= 7.4834 XXZ= -15.9284 XZZ= -10.9407 YZZ= 1.3198 YYZ= 1.0897 XYZ= 0.7981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.1242 YYYY= -464.8283 ZZZZ= -240.2861 XXXY= -6.6315 XXXZ= 71.7739 YYYX= 6.2070 YYYZ= 0.4536 ZZZX= 17.4303 ZZZY= 3.8826 XXYY= -261.1836 XXZZ= -196.1565 YYZZ= -115.4576 XXYZ= -2.9889 YYXZ= 3.0425 ZZXY= 5.0612 N-N= 5.065260990824D+02 E-N=-2.179885009895D+03 KE= 4.949789745382D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00682 7.66971 2.73674 2.55834 2 H(1) 0.01304 58.29312 20.80043 19.44449 3 H(1) 0.00001 0.04742 0.01692 0.01582 4 H(1) 0.00398 17.78141 6.34485 5.93124 5 C(13) 0.04627 52.01723 18.56104 17.35108 6 H(1) -0.01346 -60.18126 -21.47417 -20.07431 7 C(13) -0.01574 -17.69850 -6.31527 -5.90359 8 C(13) 0.00243 2.73702 0.97664 0.91297 9 H(1) 0.00030 1.33386 0.47596 0.44493 10 H(1) -0.00016 -0.73430 -0.26201 -0.24493 11 C(13) 0.00105 1.18179 0.42169 0.39420 12 H(1) -0.00005 -0.21576 -0.07699 -0.07197 13 H(1) 0.00019 0.84085 0.30004 0.28048 14 H(1) 0.00002 0.08268 0.02950 0.02758 15 O(17) 0.02104 -12.75137 -4.55000 -4.25340 16 O(17) 0.02127 -12.89481 -4.60119 -4.30125 17 H(1) 0.00120 5.34533 1.90735 1.78301 18 H(1) -0.00017 -0.74240 -0.26491 -0.24764 19 O(17) 0.04225 -25.61442 -9.13986 -8.54405 20 O(17) 0.04259 -25.81920 -9.21293 -8.61236 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017930 -0.006371 0.024302 2 Atom -0.006651 0.003111 0.003540 3 Atom -0.007074 -0.004761 0.011835 4 Atom 0.001880 -0.006171 0.004291 5 Atom -0.194902 0.467465 -0.272562 6 Atom -0.027922 0.120588 -0.092666 7 Atom 0.026363 0.001857 -0.028221 8 Atom 0.006528 -0.000082 -0.006446 9 Atom 0.000259 0.004093 -0.004352 10 Atom 0.001991 -0.000922 -0.001069 11 Atom 0.006788 -0.002576 -0.004212 12 Atom 0.003048 -0.000585 -0.002462 13 Atom 0.001169 0.000187 -0.001356 14 Atom 0.001263 -0.000418 -0.000844 15 Atom -0.284825 0.508816 -0.223991 16 Atom 0.004506 0.005397 -0.009902 17 Atom 0.007182 -0.004313 -0.002869 18 Atom -0.000111 -0.000879 0.000989 19 Atom 0.026930 -0.141111 0.114181 20 Atom 0.724367 -0.092971 -0.631396 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000749 -0.004768 -0.024211 2 Atom 0.000617 -0.001260 -0.005151 3 Atom 0.001409 0.003031 -0.000290 4 Atom 0.001346 -0.010638 -0.001034 5 Atom -0.278583 0.054330 -0.156324 6 Atom 0.093500 -0.016668 -0.040736 7 Atom 0.022222 0.003239 -0.000689 8 Atom -0.010789 0.006351 -0.004681 9 Atom -0.004565 -0.000081 -0.000314 10 Atom -0.003256 0.003255 -0.002664 11 Atom -0.001589 -0.001398 -0.000026 12 Atom -0.001748 0.000049 -0.000036 13 Atom -0.001544 0.000100 -0.000370 14 Atom -0.001771 -0.001476 0.000790 15 Atom -0.063829 0.016406 -0.275310 16 Atom -0.047318 0.003220 0.010416 17 Atom 0.000937 0.003535 0.001101 18 Atom -0.001559 -0.008034 0.004926 19 Atom 0.052852 -0.230577 -0.009603 20 Atom 1.257292 -0.817849 -0.596238 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0208 -2.788 -0.995 -0.930 0.5496 0.7104 0.4397 1 C(13) Bbb -0.0172 -2.310 -0.824 -0.771 0.8315 -0.5162 -0.2055 Bcc 0.0380 5.098 1.819 1.701 -0.0810 -0.4785 0.8743 Baa -0.0068 -3.631 -1.295 -1.211 0.9926 0.0014 0.1216 2 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 -0.0846 0.7266 0.6818 Bcc 0.0086 4.588 1.637 1.530 -0.0874 -0.6870 0.7214 Baa -0.0082 -4.352 -1.553 -1.452 0.9097 -0.3898 -0.1436 3 H(1) Bbb -0.0042 -2.216 -0.791 -0.739 0.3857 0.9209 -0.0564 Bcc 0.0123 6.567 2.343 2.191 0.1542 -0.0040 0.9880 Baa -0.0077 -4.104 -1.464 -1.369 0.7387 -0.2209 0.6368 4 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.1113 0.9718 0.2079 Bcc 0.0139 7.432 2.652 2.479 -0.6647 -0.0827 0.7425 Baa -0.3047 -40.884 -14.589 -13.638 0.2103 0.2663 0.9407 5 C(13) Bbb -0.2957 -39.686 -14.161 -13.238 0.9180 0.2770 -0.2837 Bcc 0.6004 80.571 28.750 26.875 -0.3361 0.9232 -0.1862 Baa -0.1002 -53.458 -19.075 -17.832 -0.0175 0.1886 0.9819 6 H(1) Bbb -0.0728 -38.845 -13.861 -12.957 0.9039 -0.4168 0.0962 Bcc 0.1730 92.303 32.936 30.789 0.4274 0.8892 -0.1632 Baa -0.0286 -3.838 -1.369 -1.280 -0.0957 0.0922 0.9911 7 C(13) Bbb -0.0110 -1.473 -0.526 -0.491 -0.4990 0.8571 -0.1280 Bcc 0.0396 5.311 1.895 1.771 0.8613 0.5068 0.0360 Baa -0.0091 -1.219 -0.435 -0.407 -0.2621 0.1790 0.9483 8 C(13) Bbb -0.0081 -1.082 -0.386 -0.361 0.5914 0.8063 0.0112 Bcc 0.0171 2.301 0.821 0.767 0.7626 -0.5638 0.3172 Baa -0.0044 -2.343 -0.836 -0.782 0.1126 0.0971 0.9889 9 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.8255 0.5448 -0.1475 Bcc 0.0071 3.805 1.358 1.269 -0.5531 0.8329 -0.0189 Baa -0.0037 -1.955 -0.697 -0.652 -0.0375 0.6732 0.7385 10 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.6936 0.5495 -0.4657 Bcc 0.0064 3.435 1.226 1.146 0.7194 -0.4948 0.4876 Baa -0.0044 -0.593 -0.212 -0.198 0.1417 0.1362 0.9805 11 C(13) Bbb -0.0028 -0.375 -0.134 -0.125 0.1393 0.9779 -0.1560 Bcc 0.0072 0.968 0.345 0.323 0.9801 -0.1587 -0.1195 Baa -0.0025 -1.314 -0.469 -0.438 -0.0041 0.0152 0.9999 12 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 0.3739 0.9274 -0.0126 Bcc 0.0038 2.002 0.714 0.668 0.9275 -0.3738 0.0095 Baa -0.0015 -0.792 -0.283 -0.264 0.1796 0.3677 0.9124 13 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 0.5712 0.7162 -0.4010 Bcc 0.0023 1.239 0.442 0.413 0.8009 -0.5932 0.0814 Baa -0.0017 -0.884 -0.316 -0.295 0.6009 0.4283 0.6749 14 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.1587 0.7636 -0.6259 Bcc 0.0031 1.649 0.589 0.550 0.7834 -0.4832 -0.3909 Baa -0.3167 22.916 8.177 7.644 0.1687 0.3236 0.9310 15 O(17) Bbb -0.2889 20.903 7.459 6.973 0.9829 0.0153 -0.1835 Bcc 0.6056 -43.819 -15.636 -14.616 -0.0736 0.9461 -0.3154 Baa -0.0450 3.258 1.162 1.087 0.6749 0.6883 -0.2660 16 O(17) Bbb -0.0077 0.555 0.198 0.185 0.2470 0.1290 0.9604 Bcc 0.0527 -3.813 -1.361 -1.272 -0.6954 0.7139 0.0830 Baa -0.0050 -2.670 -0.953 -0.891 0.1112 0.7963 -0.5946 17 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 -0.3008 0.5973 0.7435 Bcc 0.0084 4.492 1.603 1.498 0.9472 0.0962 0.3060 Baa -0.0084 -4.485 -1.600 -1.496 0.6226 -0.3341 0.7076 18 H(1) Bbb -0.0021 -1.096 -0.391 -0.365 0.5102 0.8590 -0.0433 Bcc 0.0105 5.580 1.991 1.861 -0.5933 0.3880 0.7053 Baa -0.1902 13.766 4.912 4.592 0.6454 -0.6023 0.4698 19 O(17) Bbb -0.1188 8.593 3.066 2.866 0.4163 0.7930 0.4448 Bcc 0.3090 -22.359 -7.978 -7.458 -0.6405 -0.0915 0.7625 Baa -1.0175 73.622 26.270 24.558 0.2020 0.3218 0.9250 20 O(17) Bbb -1.0061 72.802 25.978 24.284 -0.6228 0.7711 -0.1323 Bcc 2.0236 -146.424 -52.248 -48.842 0.7559 0.5494 -0.3562 --------------------------------------------------------------------------------- 1\1\GINC-NODE225\FTS\UwB97XD\Aug-CC-pVTZ\C5H11O4(2)\ROOT\11-Aug-2017\0 \\# opt=(ts,calcfc,noeigentest) freq int=ultrafine wb97xd/aug-cc-pvtz\ \Titel\\0,2\C,-1.1309184197,-0.1661082778,1.5519477509\H,-0.9905723024 ,-1.2174441432,1.8150738113\H,-0.4624057141,0.4436109078,2.1567095239\ H,-2.1584207671,0.1080364109,1.7723998642\C,-0.8061925367,0.0590644731 ,0.1053946873\H,-0.8159080897,1.347337983,-0.1332482765\C,0.6762411396 ,0.0537471134,-0.320909563\C,1.5537445394,-1.0210532956,0.2843594828\H ,1.0842353304,-1.9843067144,0.0737514064\H,1.5667963312,-0.9004004119, 1.3688037514\C,2.9745510141,-0.9979821931,-0.2669623267\H,3.4619694056 ,-0.048848661,-0.0492939955\H,3.5717427348,-1.7956936378,0.1729581235\ H,2.97474845,-1.1357014296,-1.3490376675\O,-1.5097570112,-0.6702681414 ,-0.8252097948\O,-2.8724233706,-0.8088132763,-0.440957027\H,-3.3067753 828,-0.3360210373,-1.1588428711\H,0.6974536397,0.0078411119,-1.4156523 702\O,1.1145321029,1.3285551763,0.1131277744\O,0.1196869067,2.19889904 32,-0.3335762839\\Version=EM64L-G09RevD.01\State=2-A\HF=-497.8124067\S 2=0.759754\S2-1=0.\S2A=0.750046\RMSD=8.790e-09\RMSF=2.023e-05\Dipole=- 0.5356879,-0.9120688,0.0140487\Quadrupole=4.4697851,-6.2125015,1.74271 64,-4.2349602,1.903491,-0.3205338\PG=C01 [X(C5H11O4)]\\@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 4 days 5 hours 33 minutes 55.6 seconds. File lengths (MBytes): RWF= 1040 Int= 0 D2E= 0 Chk= 46 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 11 03:09:35 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-14-ts108.chk" ----- Titel ----- Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,-1.1309184197,-0.1661082778,1.5519477509 H,0,-0.9905723024,-1.2174441432,1.8150738113 H,0,-0.4624057141,0.4436109078,2.1567095239 H,0,-2.1584207671,0.1080364109,1.7723998642 C,0,-0.8061925367,0.0590644731,0.1053946873 H,0,-0.8159080897,1.347337983,-0.1332482765 C,0,0.6762411396,0.0537471134,-0.320909563 C,0,1.5537445394,-1.0210532956,0.2843594828 H,0,1.0842353304,-1.9843067144,0.0737514064 H,0,1.5667963312,-0.9004004119,1.3688037514 C,0,2.9745510141,-0.9979821931,-0.2669623267 H,0,3.4619694056,-0.048848661,-0.0492939955 H,0,3.5717427348,-1.7956936378,0.1729581235 H,0,2.97474845,-1.1357014296,-1.3490376675 O,0,-1.5097570112,-0.6702681414,-0.8252097948 O,0,-2.8724233706,-0.8088132763,-0.440957027 H,0,-3.3067753828,-0.3360210373,-1.1588428711 H,0,0.6974536397,0.0078411119,-1.4156523702 O,0,1.1145321029,1.3285551763,0.1131277744 O,0,0.1196869067,2.1988990432,-0.3335762839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0883 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4996 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.3102 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.5425 calculate D2E/DX2 analytically ! ! R7 R(5,15) 1.3758 calculate D2E/DX2 analytically ! ! R8 R(6,20) 1.2809 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.5138 calculate D2E/DX2 analytically ! ! R10 R(7,18) 1.0959 calculate D2E/DX2 analytically ! ! R11 R(7,19) 1.4162 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0921 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0912 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.5242 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0893 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0908 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4226 calculate D2E/DX2 analytically ! ! R19 R(16,17) 0.9631 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.3953 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0441 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.3892 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4212 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.083 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.5968 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.271 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 108.7681 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 118.307 calculate D2E/DX2 analytically ! ! A9 A(1,5,15) 117.5256 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 87.7178 calculate D2E/DX2 analytically ! ! A11 A(6,5,15) 113.2178 calculate D2E/DX2 analytically ! ! A12 A(7,5,15) 107.6192 calculate D2E/DX2 analytically ! ! A13 A(5,6,20) 132.5911 calculate D2E/DX2 analytically ! ! A14 A(5,7,8) 116.682 calculate D2E/DX2 analytically ! ! A15 A(5,7,18) 107.1468 calculate D2E/DX2 analytically ! ! A16 A(5,7,19) 102.1003 calculate D2E/DX2 analytically ! ! A17 A(8,7,18) 111.005 calculate D2E/DX2 analytically ! ! A18 A(8,7,19) 109.7051 calculate D2E/DX2 analytically ! ! A19 A(18,7,19) 109.7471 calculate D2E/DX2 analytically ! ! A20 A(7,8,9) 107.4532 calculate D2E/DX2 analytically ! ! A21 A(7,8,10) 109.0132 calculate D2E/DX2 analytically ! ! A22 A(7,8,11) 112.6424 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 107.1167 calculate D2E/DX2 analytically ! ! A24 A(9,8,11) 110.1422 calculate D2E/DX2 analytically ! ! A25 A(10,8,11) 110.2823 calculate D2E/DX2 analytically ! ! A26 A(8,11,12) 110.9856 calculate D2E/DX2 analytically ! ! A27 A(8,11,13) 110.7255 calculate D2E/DX2 analytically ! ! A28 A(8,11,14) 110.9207 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 108.1907 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.9539 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.9433 calculate D2E/DX2 analytically ! ! A32 A(5,15,16) 111.0242 calculate D2E/DX2 analytically ! ! A33 A(15,16,17) 100.5361 calculate D2E/DX2 analytically ! ! A34 A(7,19,20) 104.047 calculate D2E/DX2 analytically ! ! A35 A(6,20,19) 93.212 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -171.9011 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,7) -74.1281 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,15) 57.8132 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,6) -52.3873 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,7) 45.3858 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,15) 177.3271 calculate D2E/DX2 analytically ! ! D7 D(4,1,5,6) 67.6892 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,7) 165.4623 calculate D2E/DX2 analytically ! ! D9 D(4,1,5,15) -62.5964 calculate D2E/DX2 analytically ! ! D10 D(1,5,6,20) 105.9147 calculate D2E/DX2 analytically ! ! D11 D(7,5,6,20) -13.2735 calculate D2E/DX2 analytically ! ! D12 D(15,5,6,20) -121.4852 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) 42.5289 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,18) 167.6204 calculate D2E/DX2 analytically ! ! D15 D(1,5,7,19) -77.0538 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,8) 152.6657 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,18) -82.2428 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,19) 33.0831 calculate D2E/DX2 analytically ! ! D19 D(15,5,7,8) -93.6747 calculate D2E/DX2 analytically ! ! D20 D(15,5,7,18) 31.4169 calculate D2E/DX2 analytically ! ! D21 D(15,5,7,19) 146.7427 calculate D2E/DX2 analytically ! ! D22 D(1,5,15,16) 38.4333 calculate D2E/DX2 analytically ! ! D23 D(6,5,15,16) -89.7609 calculate D2E/DX2 analytically ! ! D24 D(7,5,15,16) 175.0311 calculate D2E/DX2 analytically ! ! D25 D(5,6,20,19) -13.4613 calculate D2E/DX2 analytically ! ! D26 D(5,7,8,9) 54.7856 calculate D2E/DX2 analytically ! ! D27 D(5,7,8,10) -60.9783 calculate D2E/DX2 analytically ! ! D28 D(5,7,8,11) 176.2696 calculate D2E/DX2 analytically ! ! D29 D(18,7,8,9) -68.3352 calculate D2E/DX2 analytically ! ! D30 D(18,7,8,10) 175.9009 calculate D2E/DX2 analytically ! ! D31 D(18,7,8,11) 53.1488 calculate D2E/DX2 analytically ! ! D32 D(19,7,8,9) 170.2018 calculate D2E/DX2 analytically ! ! D33 D(19,7,8,10) 54.4378 calculate D2E/DX2 analytically ! ! D34 D(19,7,8,11) -68.3142 calculate D2E/DX2 analytically ! ! D35 D(5,7,19,20) -46.7613 calculate D2E/DX2 analytically ! ! D36 D(8,7,19,20) -171.1351 calculate D2E/DX2 analytically ! ! D37 D(18,7,19,20) 66.6494 calculate D2E/DX2 analytically ! ! D38 D(7,8,11,12) 61.0329 calculate D2E/DX2 analytically ! ! D39 D(7,8,11,13) -178.7931 calculate D2E/DX2 analytically ! ! D40 D(7,8,11,14) -58.9727 calculate D2E/DX2 analytically ! ! D41 D(9,8,11,12) -179.024 calculate D2E/DX2 analytically ! ! D42 D(9,8,11,13) -58.85 calculate D2E/DX2 analytically ! ! D43 D(9,8,11,14) 60.9704 calculate D2E/DX2 analytically ! ! D44 D(10,8,11,12) -61.0051 calculate D2E/DX2 analytically ! ! D45 D(10,8,11,13) 59.169 calculate D2E/DX2 analytically ! ! D46 D(10,8,11,14) 178.9894 calculate D2E/DX2 analytically ! ! D47 D(5,15,16,17) 116.4649 calculate D2E/DX2 analytically ! ! D48 D(7,19,20,6) 35.3317 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 -1.130918 -0.166108 1.551948 2 1 0 -0.990572 -1.217444 1.815074 3 1 0 -0.462406 0.443611 2.156710 4 1 0 -2.158421 0.108036 1.772400 5 6 0 -0.806193 0.059064 0.105395 6 1 0 -0.815908 1.347338 -0.133248 7 6 0 0.676241 0.053747 -0.320910 8 6 0 1.553745 -1.021053 0.284359 9 1 0 1.084235 -1.984307 0.073751 10 1 0 1.566796 -0.900400 1.368804 11 6 0 2.974551 -0.997982 -0.266962 12 1 0 3.461969 -0.048849 -0.049294 13 1 0 3.571743 -1.795694 0.172958 14 1 0 2.974748 -1.135701 -1.349038 15 8 0 -1.509757 -0.670268 -0.825210 16 8 0 -2.872423 -0.808813 -0.440957 17 1 0 -3.306775 -0.336021 -1.158843 18 1 0 0.697454 0.007841 -1.415652 19 8 0 1.114532 1.328555 0.113128 20 8 0 0.119687 2.198899 -0.333576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092813 0.000000 3 H 1.088303 1.776170 0.000000 4 H 1.086055 1.767085 1.771093 0.000000 5 C 1.499555 2.141605 2.115173 2.147050 0.000000 6 H 2.286840 3.225612 2.487085 2.640020 1.310227 7 C 2.611849 2.992761 2.754470 3.524230 1.542522 8 C 3.089519 2.975769 3.117017 4.155632 2.601535 9 H 3.224564 2.815157 3.553252 4.216411 2.783897 10 H 2.801855 2.615303 2.558285 3.880345 2.854444 11 C 4.566763 4.483887 4.445790 5.632910 3.943351 12 H 4.865423 4.966549 4.528762 5.910327 4.272327 13 H 5.164512 4.883199 5.022361 6.246373 4.755104 14 H 5.119798 5.073663 5.157375 6.135119 4.223548 15 O 2.459385 2.745915 3.351047 2.788207 1.375847 16 O 2.723523 2.966145 3.758274 2.499872 2.306734 17 H 3.480174 3.871161 4.437471 3.179322 2.829718 18 H 3.489965 3.845562 3.781129 4.281324 2.139430 19 O 3.057167 3.716207 2.728752 3.867179 2.302357 20 O 3.272992 4.185782 3.101837 3.741205 2.372518 6 7 8 9 10 6 H 0.000000 7 C 1.983710 0.000000 8 C 3.376230 1.513790 0.000000 9 H 3.840996 2.115628 1.092086 0.000000 10 H 3.603577 2.135092 1.091213 1.756382 0.000000 11 C 4.459371 2.528097 1.524198 2.159216 2.160330 12 H 4.500736 2.800818 2.167447 3.068348 2.515516 13 H 5.405912 3.471061 2.164439 2.496620 2.500281 14 H 4.691770 2.784775 2.168037 2.513663 3.069912 15 O 2.242983 2.357351 3.277077 3.043620 3.785741 16 O 2.995485 3.653962 4.490222 4.159550 4.794819 17 H 3.176470 4.088823 5.116323 4.849444 5.518987 18 H 2.393549 1.095910 2.163769 2.517256 3.055136 19 O 1.946189 1.416200 2.396432 3.313234 2.597982 20 O 1.280869 2.216211 3.578611 4.312248 3.820717 11 12 13 14 15 11 C 0.000000 12 H 1.088949 0.000000 13 H 1.089271 1.764345 0.000000 14 H 1.090804 1.762943 1.763083 0.000000 15 O 4.530790 5.070135 5.299487 4.538922 0.000000 16 O 5.852621 6.391829 6.548137 5.926288 1.422570 17 H 6.378770 6.865091 7.156700 6.335077 1.858039 18 H 2.741595 3.084266 3.746726 2.549156 2.383324 19 O 3.002818 2.726552 3.975223 3.416269 3.429674 20 O 4.286576 4.037826 5.303776 4.505785 3.336002 16 17 18 19 20 16 O 0.000000 17 H 0.963096 0.000000 18 H 3.789588 4.027163 0.000000 19 O 4.557540 4.892513 2.062864 0.000000 20 O 4.243888 4.341374 2.511063 1.395263 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 -1.122146 -0.138607 1.566336 2 1 0 -0.991786 -1.192545 1.824137 3 1 0 -0.442612 0.461038 2.168883 4 1 0 -2.144936 0.146109 1.795141 5 6 0 -0.805031 0.088980 0.118473 6 1 0 -0.801938 1.378271 -0.114790 7 6 0 0.674233 0.068837 -0.318272 8 6 0 1.543813 -1.018261 0.276376 9 1 0 1.062049 -1.975300 0.065113 10 1 0 1.565801 -0.902313 1.361189 11 6 0 2.960900 -1.008802 -0.284832 12 1 0 3.460463 -0.066113 -0.066693 13 1 0 3.552152 -1.814996 0.147587 14 1 0 2.951985 -1.141974 -1.367439 15 8 0 -1.523235 -0.628510 -0.810152 16 8 0 -2.884653 -0.753386 -0.416892 17 1 0 -3.318673 -0.272747 -1.129751 18 1 0 0.687274 0.027290 -1.413317 19 8 0 1.129845 1.336820 0.117915 20 8 0 0.141744 2.220126 -0.318189 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2350212 1.0639966 0.8883817 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 506.5378066451 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 = 506.5260990824 Hartrees. One-electron integrals computed using PRISM. NBasis= 667 RedAO= T EigKep= 3.00D-06 NBF= 667 NBsUse= 667 1.00D-06 EigRej= -1.00D+00 NBFU= 667 Initial guess from the checkpoint file: "23-hp-ss-14-ts108.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 = 0.7598 S= 0.5049 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) = -497.812406690 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0057 = 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 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 0.86897090D+02 **** Warning!!: The largest beta MO coefficient is 0.87035355D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.31D-14 1.59D-09 XBig12= 7.88D+01 2.54D+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= 1.49D+01 4.81D-01. 60 vectors produced by pass 2 Test12= 7.31D-14 1.59D-09 XBig12= 9.61D-01 2.22D-01. 60 vectors produced by pass 3 Test12= 7.31D-14 1.59D-09 XBig12= 2.30D-02 1.58D-02. 60 vectors produced by pass 4 Test12= 7.31D-14 1.59D-09 XBig12= 3.40D-04 1.37D-03. 60 vectors produced by pass 5 Test12= 7.31D-14 1.59D-09 XBig12= 4.71D-06 1.56D-04. 60 vectors produced by pass 6 Test12= 7.31D-14 1.59D-09 XBig12= 6.38D-08 2.04D-05. 49 vectors produced by pass 7 Test12= 7.31D-14 1.59D-09 XBig12= 7.78D-10 2.24D-06. 7 vectors produced by pass 8 Test12= 7.31D-14 1.59D-09 XBig12= 7.54D-12 1.87D-07. 3 vectors produced by pass 9 Test12= 7.31D-14 1.59D-09 XBig12= 7.75D-14 1.80D-08. 3 vectors produced by pass 10 Test12= 7.31D-14 1.59D-09 XBig12= 2.37D-15 2.74D-09. 3 vectors produced by pass 11 Test12= 7.31D-14 1.59D-09 XBig12= 3.60D-15 4.46D-09. 2 vectors produced by pass 12 Test12= 7.31D-14 1.59D-09 XBig12= 2.61D-15 4.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 487 with 63 vectors. Isotropic polarizability for W= 0.000000 90.79 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 -- -19.35848 -19.33884 -19.31664 -19.30325 -10.37493 Alpha occ. eigenvalues -- -10.35660 -10.29793 -10.29477 -10.28022 -1.27824 Alpha occ. eigenvalues -- -1.24502 -1.06282 -0.98478 -0.89278 -0.86698 Alpha occ. eigenvalues -- -0.79872 -0.73424 -0.67879 -0.65402 -0.63471 Alpha occ. eigenvalues -- -0.60751 -0.58316 -0.56212 -0.53589 -0.52416 Alpha occ. eigenvalues -- -0.51600 -0.50154 -0.48938 -0.48092 -0.46592 Alpha occ. eigenvalues -- -0.44968 -0.43341 -0.43042 -0.41906 -0.40143 Alpha occ. eigenvalues -- -0.33751 -0.30905 Alpha virt. eigenvalues -- 0.02589 0.03215 0.03700 0.04564 0.05030 Alpha virt. eigenvalues -- 0.05495 0.05961 0.06658 0.06766 0.07670 Alpha virt. eigenvalues -- 0.07964 0.08306 0.09932 0.10944 0.11282 Alpha virt. eigenvalues -- 0.11697 0.11849 0.12191 0.12672 0.13144 Alpha virt. eigenvalues -- 0.13626 0.13910 0.14447 0.14685 0.15321 Alpha virt. eigenvalues -- 0.15628 0.15890 0.16474 0.17065 0.17346 Alpha virt. eigenvalues -- 0.18260 0.18698 0.19801 0.20403 0.20669 Alpha virt. eigenvalues -- 0.21084 0.21721 0.22237 0.22793 0.23148 Alpha virt. eigenvalues -- 0.23667 0.24300 0.24541 0.24808 0.24978 Alpha virt. eigenvalues -- 0.25869 0.26340 0.26864 0.27490 0.27987 Alpha virt. eigenvalues -- 0.28407 0.28991 0.29643 0.30017 0.30333 Alpha virt. eigenvalues -- 0.31435 0.31831 0.31997 0.32798 0.33302 Alpha virt. eigenvalues -- 0.34385 0.34589 0.35031 0.35493 0.36019 Alpha virt. eigenvalues -- 0.36338 0.36831 0.37416 0.37976 0.38352 Alpha virt. eigenvalues -- 0.38668 0.39069 0.39581 0.39798 0.39896 Alpha virt. eigenvalues -- 0.40106 0.40918 0.40982 0.41387 0.42389 Alpha virt. eigenvalues -- 0.42555 0.43304 0.43401 0.44162 0.45157 Alpha virt. eigenvalues -- 0.45588 0.45761 0.46489 0.46595 0.46929 Alpha virt. eigenvalues -- 0.47986 0.48236 0.48765 0.49437 0.49709 Alpha virt. eigenvalues -- 0.50422 0.50719 0.52289 0.52610 0.53046 Alpha virt. eigenvalues -- 0.53642 0.53993 0.54872 0.55078 0.55614 Alpha virt. eigenvalues -- 0.56266 0.56689 0.57474 0.57796 0.58067 Alpha virt. eigenvalues -- 0.58695 0.59411 0.60818 0.61267 0.61717 Alpha virt. eigenvalues -- 0.62207 0.63334 0.64036 0.64220 0.66155 Alpha virt. eigenvalues -- 0.66475 0.67935 0.68004 0.68288 0.69998 Alpha virt. eigenvalues -- 0.70420 0.70818 0.72181 0.72556 0.73552 Alpha virt. eigenvalues -- 0.73730 0.74250 0.74912 0.75551 0.76511 Alpha virt. eigenvalues -- 0.77543 0.77908 0.78673 0.79277 0.79713 Alpha virt. eigenvalues -- 0.80409 0.81155 0.81618 0.82333 0.83058 Alpha virt. eigenvalues -- 0.84122 0.84274 0.84946 0.86294 0.86679 Alpha virt. eigenvalues -- 0.87076 0.87548 0.88647 0.88834 0.89674 Alpha virt. eigenvalues -- 0.90108 0.90722 0.91406 0.92291 0.92734 Alpha virt. eigenvalues -- 0.93264 0.93762 0.93937 0.94307 0.94728 Alpha virt. eigenvalues -- 0.95804 0.96329 0.96885 0.97909 0.98476 Alpha virt. eigenvalues -- 0.98811 0.99640 1.00954 1.01516 1.01634 Alpha virt. eigenvalues -- 1.02335 1.02594 1.03584 1.03886 1.04301 Alpha virt. eigenvalues -- 1.04961 1.05437 1.06509 1.07609 1.07624 Alpha virt. eigenvalues -- 1.09001 1.09113 1.09630 1.10307 1.11937 Alpha virt. eigenvalues -- 1.12406 1.12708 1.13159 1.13568 1.14908 Alpha virt. eigenvalues -- 1.15757 1.16339 1.17020 1.17526 1.18381 Alpha virt. eigenvalues -- 1.18949 1.20486 1.20599 1.21390 1.22118 Alpha virt. eigenvalues -- 1.23141 1.23731 1.24541 1.25426 1.25881 Alpha virt. eigenvalues -- 1.27552 1.27722 1.28375 1.28814 1.29596 Alpha virt. eigenvalues -- 1.31328 1.31717 1.32491 1.33348 1.34741 Alpha virt. eigenvalues -- 1.35248 1.36591 1.36753 1.37584 1.38215 Alpha virt. eigenvalues -- 1.39030 1.39782 1.41109 1.41341 1.42361 Alpha virt. eigenvalues -- 1.43143 1.44319 1.45328 1.45891 1.46977 Alpha virt. eigenvalues -- 1.47470 1.47966 1.50070 1.50124 1.51145 Alpha virt. eigenvalues -- 1.51408 1.51717 1.52737 1.53197 1.54150 Alpha virt. eigenvalues -- 1.54492 1.55664 1.56747 1.56984 1.57570 Alpha virt. eigenvalues -- 1.58484 1.58953 1.59408 1.60033 1.61128 Alpha virt. eigenvalues -- 1.62150 1.62686 1.63045 1.63580 1.64765 Alpha virt. eigenvalues -- 1.65120 1.65278 1.65911 1.67414 1.68060 Alpha virt. eigenvalues -- 1.69306 1.70158 1.70915 1.71992 1.72198 Alpha virt. eigenvalues -- 1.73717 1.74058 1.74936 1.75543 1.76789 Alpha virt. eigenvalues -- 1.77448 1.78218 1.78674 1.80798 1.81396 Alpha virt. eigenvalues -- 1.81806 1.82067 1.83275 1.83995 1.85836 Alpha virt. eigenvalues -- 1.86326 1.86761 1.87523 1.88769 1.89766 Alpha virt. eigenvalues -- 1.90821 1.91423 1.92565 1.93566 1.94427 Alpha virt. eigenvalues -- 1.94775 1.96677 1.97409 1.97620 2.00120 Alpha virt. eigenvalues -- 2.01522 2.02471 2.02791 2.04660 2.06276 Alpha virt. eigenvalues -- 2.07365 2.07944 2.09352 2.09818 2.11296 Alpha virt. eigenvalues -- 2.11864 2.13274 2.14769 2.16205 2.16749 Alpha virt. eigenvalues -- 2.18019 2.18628 2.19559 2.20624 2.21307 Alpha virt. eigenvalues -- 2.21995 2.23044 2.25872 2.26431 2.27181 Alpha virt. eigenvalues -- 2.28304 2.28968 2.29506 2.30699 2.32518 Alpha virt. eigenvalues -- 2.33140 2.35819 2.36438 2.37425 2.37937 Alpha virt. eigenvalues -- 2.38767 2.40930 2.42079 2.43182 2.45023 Alpha virt. eigenvalues -- 2.45619 2.47285 2.48374 2.49261 2.50788 Alpha virt. eigenvalues -- 2.54595 2.55013 2.56430 2.56966 2.58436 Alpha virt. eigenvalues -- 2.60496 2.61430 2.62586 2.64578 2.66563 Alpha virt. eigenvalues -- 2.68999 2.70275 2.71740 2.74044 2.74259 Alpha virt. eigenvalues -- 2.76509 2.79537 2.80944 2.82856 2.84678 Alpha virt. eigenvalues -- 2.85321 2.86141 2.87863 2.89599 2.92580 Alpha virt. eigenvalues -- 2.94858 2.96103 2.97817 2.98761 3.02120 Alpha virt. eigenvalues -- 3.06077 3.06817 3.08663 3.11677 3.13117 Alpha virt. eigenvalues -- 3.14564 3.17747 3.18133 3.19117 3.21324 Alpha virt. eigenvalues -- 3.21928 3.22546 3.25100 3.25494 3.27787 Alpha virt. eigenvalues -- 3.29106 3.30438 3.34610 3.35243 3.36216 Alpha virt. eigenvalues -- 3.38271 3.39251 3.39810 3.41502 3.42711 Alpha virt. eigenvalues -- 3.43113 3.45220 3.46426 3.47498 3.48235 Alpha virt. eigenvalues -- 3.50535 3.51098 3.51858 3.53071 3.54466 Alpha virt. eigenvalues -- 3.56454 3.57348 3.58136 3.59442 3.60620 Alpha virt. eigenvalues -- 3.61727 3.63436 3.64502 3.65664 3.68262 Alpha virt. eigenvalues -- 3.69421 3.69699 3.70270 3.72870 3.73831 Alpha virt. eigenvalues -- 3.74197 3.76759 3.78008 3.78732 3.79856 Alpha virt. eigenvalues -- 3.81237 3.81709 3.82386 3.85630 3.86522 Alpha virt. eigenvalues -- 3.87622 3.89962 3.91245 3.92721 3.93419 Alpha virt. eigenvalues -- 3.95469 3.96428 3.97532 4.00095 4.00921 Alpha virt. eigenvalues -- 4.01593 4.02157 4.03308 4.04142 4.07093 Alpha virt. eigenvalues -- 4.07296 4.08732 4.10314 4.11950 4.13789 Alpha virt. eigenvalues -- 4.14542 4.15131 4.16854 4.18103 4.19867 Alpha virt. eigenvalues -- 4.20683 4.23232 4.23862 4.25143 4.26709 Alpha virt. eigenvalues -- 4.29977 4.30541 4.32477 4.34205 4.35112 Alpha virt. eigenvalues -- 4.35345 4.36299 4.37940 4.38662 4.42827 Alpha virt. eigenvalues -- 4.43853 4.44187 4.46940 4.47455 4.49813 Alpha virt. eigenvalues -- 4.51025 4.52696 4.53315 4.56032 4.56613 Alpha virt. eigenvalues -- 4.57258 4.58716 4.60362 4.61923 4.63375 Alpha virt. eigenvalues -- 4.63894 4.65061 4.66351 4.66878 4.69333 Alpha virt. eigenvalues -- 4.72034 4.73488 4.75092 4.78199 4.78519 Alpha virt. eigenvalues -- 4.79986 4.81665 4.85047 4.85281 4.89300 Alpha virt. eigenvalues -- 4.90096 4.90969 4.93810 4.95575 4.96317 Alpha virt. eigenvalues -- 4.97256 4.98751 5.00109 5.01459 5.04230 Alpha virt. eigenvalues -- 5.05520 5.06266 5.09021 5.10171 5.11826 Alpha virt. eigenvalues -- 5.12765 5.14689 5.15397 5.16995 5.17631 Alpha virt. eigenvalues -- 5.19258 5.20306 5.22415 5.24976 5.26210 Alpha virt. eigenvalues -- 5.28627 5.29563 5.32556 5.35032 5.40563 Alpha virt. eigenvalues -- 5.41059 5.41751 5.44709 5.46298 5.47834 Alpha virt. eigenvalues -- 5.49994 5.50270 5.53999 5.54354 5.57710 Alpha virt. eigenvalues -- 5.62657 5.66816 5.69907 5.70614 5.73919 Alpha virt. eigenvalues -- 5.75705 5.80114 5.85619 5.86948 5.89102 Alpha virt. eigenvalues -- 5.92938 5.93889 5.97561 5.98256 5.99651 Alpha virt. eigenvalues -- 6.02630 6.05546 6.06488 6.11149 6.14693 Alpha virt. eigenvalues -- 6.17359 6.21252 6.23969 6.27786 6.29486 Alpha virt. eigenvalues -- 6.30955 6.41115 6.44145 6.47142 6.48873 Alpha virt. eigenvalues -- 6.49818 6.54459 6.55881 6.56232 6.58635 Alpha virt. eigenvalues -- 6.60067 6.62794 6.65807 6.67085 6.69026 Alpha virt. eigenvalues -- 6.71014 6.73747 6.75749 6.78929 6.84212 Alpha virt. eigenvalues -- 6.87194 6.89422 6.91275 6.93411 6.94942 Alpha virt. eigenvalues -- 6.98991 7.00472 7.02882 7.03876 7.06842 Alpha virt. eigenvalues -- 7.08221 7.11408 7.13081 7.19241 7.20532 Alpha virt. eigenvalues -- 7.21320 7.29578 7.36294 7.37476 7.44430 Alpha virt. eigenvalues -- 7.45329 7.55444 7.60912 7.65335 7.71661 Alpha virt. eigenvalues -- 7.84464 7.92853 8.01177 8.21056 8.34513 Alpha virt. eigenvalues -- 8.42911 14.15721 15.15859 15.28654 15.57051 Alpha virt. eigenvalues -- 17.22523 17.45627 18.09543 18.79616 19.26622 Beta occ. eigenvalues -- -19.35531 -19.33874 -19.31539 -19.29147 -10.36871 Beta occ. eigenvalues -- -10.35665 -10.29783 -10.29466 -10.28017 -1.27331 Beta occ. eigenvalues -- -1.23244 -1.05758 -0.96640 -0.88446 -0.86134 Beta occ. eigenvalues -- -0.79453 -0.72852 -0.67300 -0.64326 -0.62800 Beta occ. eigenvalues -- -0.59721 -0.57380 -0.55567 -0.52754 -0.52011 Beta occ. eigenvalues -- -0.50651 -0.49337 -0.48779 -0.47119 -0.45974 Beta occ. eigenvalues -- -0.43805 -0.42778 -0.41913 -0.41302 -0.38264 Beta occ. eigenvalues -- -0.32004 Beta virt. eigenvalues -- -0.04950 0.02700 0.03277 0.03783 0.04640 Beta virt. eigenvalues -- 0.05068 0.05551 0.06023 0.06736 0.06846 Beta virt. eigenvalues -- 0.07748 0.08113 0.08452 0.10044 0.11020 Beta virt. eigenvalues -- 0.11348 0.11777 0.11975 0.12275 0.12762 Beta virt. eigenvalues -- 0.13207 0.13890 0.14198 0.14490 0.14754 Beta virt. eigenvalues -- 0.15374 0.15713 0.15973 0.16567 0.17154 Beta virt. eigenvalues -- 0.17421 0.18364 0.18792 0.19935 0.20673 Beta virt. eigenvalues -- 0.20820 0.21385 0.21928 0.22430 0.22919 Beta virt. eigenvalues -- 0.23297 0.23761 0.24337 0.24766 0.24997 Beta virt. eigenvalues -- 0.25104 0.25953 0.26480 0.27186 0.27817 Beta virt. eigenvalues -- 0.28161 0.28494 0.29291 0.29783 0.30245 Beta virt. eigenvalues -- 0.30757 0.31572 0.31931 0.32137 0.32887 Beta virt. eigenvalues -- 0.33393 0.34441 0.34752 0.35123 0.35596 Beta virt. eigenvalues -- 0.36427 0.36453 0.36973 0.37568 0.38082 Beta virt. eigenvalues -- 0.38486 0.38734 0.39156 0.39636 0.39991 Beta virt. eigenvalues -- 0.40155 0.40342 0.41066 0.41128 0.41549 Beta virt. eigenvalues -- 0.42500 0.42641 0.43448 0.43455 0.44235 Beta virt. eigenvalues -- 0.45203 0.45645 0.45958 0.46554 0.46709 Beta virt. eigenvalues -- 0.47104 0.48077 0.48308 0.48902 0.49473 Beta virt. eigenvalues -- 0.49840 0.50708 0.50763 0.52324 0.52640 Beta virt. eigenvalues -- 0.53186 0.53735 0.54134 0.54940 0.55183 Beta virt. eigenvalues -- 0.55851 0.56399 0.56800 0.57570 0.57848 Beta virt. eigenvalues -- 0.58276 0.58796 0.59524 0.60896 0.61300 Beta virt. eigenvalues -- 0.61826 0.62293 0.63475 0.64171 0.64363 Beta virt. eigenvalues -- 0.66214 0.66627 0.68009 0.68061 0.68397 Beta virt. eigenvalues -- 0.70066 0.70586 0.70982 0.72279 0.72696 Beta virt. eigenvalues -- 0.73635 0.73874 0.74379 0.75028 0.75618 Beta virt. eigenvalues -- 0.76571 0.77611 0.78022 0.78832 0.79373 Beta virt. eigenvalues -- 0.79805 0.80509 0.81221 0.81690 0.82406 Beta virt. eigenvalues -- 0.83129 0.84246 0.84318 0.85042 0.86351 Beta virt. eigenvalues -- 0.86754 0.87192 0.87608 0.88689 0.88989 Beta virt. eigenvalues -- 0.89736 0.90191 0.90769 0.91533 0.92333 Beta virt. eigenvalues -- 0.92781 0.93317 0.93842 0.94167 0.94419 Beta virt. eigenvalues -- 0.94843 0.95900 0.96429 0.97000 0.97949 Beta virt. eigenvalues -- 0.98571 0.98899 0.99689 1.01046 1.01616 Beta virt. eigenvalues -- 1.01691 1.02439 1.03016 1.03690 1.03993 Beta virt. eigenvalues -- 1.04469 1.05026 1.05487 1.06604 1.07657 Beta virt. eigenvalues -- 1.07779 1.09061 1.09213 1.09722 1.10365 Beta virt. eigenvalues -- 1.11996 1.12574 1.12787 1.13266 1.13628 Beta virt. eigenvalues -- 1.14997 1.15872 1.16395 1.17086 1.17559 Beta virt. eigenvalues -- 1.18461 1.19016 1.20579 1.20676 1.21505 Beta virt. eigenvalues -- 1.22167 1.23190 1.23808 1.24656 1.25457 Beta virt. eigenvalues -- 1.25960 1.27616 1.27833 1.28473 1.29012 Beta virt. eigenvalues -- 1.29636 1.31416 1.31820 1.32608 1.33428 Beta virt. eigenvalues -- 1.34823 1.35350 1.36643 1.36814 1.37680 Beta virt. eigenvalues -- 1.38276 1.39119 1.39834 1.41209 1.41500 Beta virt. eigenvalues -- 1.42472 1.43258 1.44486 1.45462 1.45981 Beta virt. eigenvalues -- 1.47111 1.47633 1.48082 1.50171 1.50186 Beta virt. eigenvalues -- 1.51203 1.51536 1.51798 1.52835 1.53282 Beta virt. eigenvalues -- 1.54263 1.54607 1.55881 1.56918 1.57059 Beta virt. eigenvalues -- 1.57740 1.58583 1.59060 1.59551 1.60130 Beta virt. eigenvalues -- 1.61236 1.62238 1.62860 1.63136 1.63720 Beta virt. eigenvalues -- 1.64855 1.65210 1.65442 1.66053 1.67529 Beta virt. eigenvalues -- 1.68177 1.69460 1.70281 1.71071 1.72101 Beta virt. eigenvalues -- 1.72424 1.73873 1.74212 1.75091 1.75725 Beta virt. eigenvalues -- 1.76888 1.77568 1.78365 1.78850 1.81100 Beta virt. eigenvalues -- 1.81517 1.81918 1.82210 1.83410 1.84179 Beta virt. eigenvalues -- 1.86009 1.86492 1.86915 1.87642 1.88866 Beta virt. eigenvalues -- 1.89894 1.91086 1.91569 1.92803 1.93744 Beta virt. eigenvalues -- 1.94538 1.94976 1.97171 1.97573 1.97787 Beta virt. eigenvalues -- 2.00254 2.01688 2.02727 2.03057 2.04841 Beta virt. eigenvalues -- 2.06372 2.07518 2.08089 2.09504 2.09964 Beta virt. eigenvalues -- 2.11385 2.11934 2.13335 2.14909 2.16339 Beta virt. eigenvalues -- 2.16875 2.18225 2.18764 2.19699 2.20754 Beta virt. eigenvalues -- 2.21530 2.22130 2.23251 2.26036 2.26591 Beta virt. eigenvalues -- 2.27498 2.28580 2.29422 2.29844 2.30865 Beta virt. eigenvalues -- 2.32639 2.33410 2.36110 2.36690 2.37805 Beta virt. eigenvalues -- 2.38202 2.39300 2.41201 2.42293 2.43455 Beta virt. eigenvalues -- 2.45299 2.45861 2.47549 2.48652 2.49461 Beta virt. eigenvalues -- 2.51066 2.54877 2.55350 2.56791 2.57168 Beta virt. eigenvalues -- 2.58586 2.60885 2.61717 2.62904 2.64826 Beta virt. eigenvalues -- 2.66835 2.69142 2.70493 2.71910 2.74398 Beta virt. eigenvalues -- 2.74481 2.76755 2.79828 2.81307 2.83269 Beta virt. eigenvalues -- 2.84927 2.85524 2.86292 2.88134 2.89844 Beta virt. eigenvalues -- 2.92780 2.95177 2.96296 2.98166 2.99657 Beta virt. eigenvalues -- 3.02397 3.06546 3.07084 3.08915 3.11902 Beta virt. eigenvalues -- 3.13629 3.14786 3.17971 3.18352 3.19495 Beta virt. eigenvalues -- 3.21464 3.22241 3.22999 3.25536 3.25634 Beta virt. eigenvalues -- 3.27922 3.29412 3.30725 3.34917 3.35529 Beta virt. eigenvalues -- 3.36530 3.38449 3.39683 3.40190 3.41680 Beta virt. eigenvalues -- 3.42874 3.43281 3.45514 3.46588 3.47679 Beta virt. eigenvalues -- 3.48604 3.50802 3.51365 3.52095 3.53684 Beta virt. eigenvalues -- 3.54553 3.56618 3.57531 3.58404 3.59678 Beta virt. eigenvalues -- 3.60862 3.62220 3.63596 3.64829 3.65833 Beta virt. eigenvalues -- 3.68624 3.69708 3.69932 3.70498 3.73138 Beta virt. eigenvalues -- 3.74005 3.74370 3.76981 3.78212 3.78935 Beta virt. eigenvalues -- 3.79975 3.81475 3.81943 3.82615 3.85792 Beta virt. eigenvalues -- 3.86809 3.87823 3.90584 3.91669 3.93049 Beta virt. eigenvalues -- 3.93698 3.95933 3.96737 3.97913 4.00453 Beta virt. eigenvalues -- 4.01129 4.01734 4.02537 4.03563 4.04309 Beta virt. eigenvalues -- 4.07286 4.07682 4.08978 4.10684 4.12291 Beta virt. eigenvalues -- 4.13986 4.14959 4.15295 4.17114 4.18405 Beta virt. eigenvalues -- 4.20127 4.20875 4.23596 4.24082 4.25403 Beta virt. eigenvalues -- 4.26918 4.30389 4.30936 4.32740 4.34443 Beta virt. eigenvalues -- 4.35556 4.35618 4.36824 4.38278 4.38951 Beta virt. eigenvalues -- 4.43028 4.44348 4.44449 4.47100 4.47607 Beta virt. eigenvalues -- 4.50102 4.51311 4.53031 4.53505 4.56217 Beta virt. eigenvalues -- 4.56846 4.57405 4.58927 4.60555 4.62022 Beta virt. eigenvalues -- 4.63623 4.64102 4.65173 4.66665 4.67164 Beta virt. eigenvalues -- 4.69573 4.72271 4.73697 4.75212 4.78382 Beta virt. eigenvalues -- 4.78765 4.80242 4.82033 4.85229 4.85350 Beta virt. eigenvalues -- 4.89500 4.90344 4.91135 4.94031 4.95639 Beta virt. eigenvalues -- 4.96631 4.97354 4.99110 5.00248 5.01640 Beta virt. eigenvalues -- 5.04392 5.05656 5.06399 5.09134 5.10340 Beta virt. eigenvalues -- 5.11970 5.12970 5.14922 5.15526 5.17142 Beta virt. eigenvalues -- 5.17702 5.19355 5.20417 5.22602 5.25184 Beta virt. eigenvalues -- 5.26276 5.28720 5.29750 5.32817 5.35285 Beta virt. eigenvalues -- 5.40653 5.41135 5.41971 5.44846 5.46417 Beta virt. eigenvalues -- 5.47962 5.50294 5.50540 5.54118 5.54605 Beta virt. eigenvalues -- 5.57785 5.62810 5.67361 5.70314 5.70794 Beta virt. eigenvalues -- 5.74140 5.75820 5.80589 5.85822 5.87177 Beta virt. eigenvalues -- 5.89841 5.93137 5.94020 5.97734 5.98372 Beta virt. eigenvalues -- 5.99711 6.02845 6.05985 6.06975 6.11417 Beta virt. eigenvalues -- 6.14855 6.18179 6.21942 6.24317 6.28302 Beta virt. eigenvalues -- 6.29729 6.31407 6.41216 6.44965 6.47271 Beta virt. eigenvalues -- 6.49192 6.50026 6.54876 6.55990 6.56914 Beta virt. eigenvalues -- 6.59848 6.60897 6.63814 6.65951 6.68011 Beta virt. eigenvalues -- 6.69764 6.72141 6.74375 6.76749 6.79488 Beta virt. eigenvalues -- 6.84583 6.87585 6.89937 6.92445 6.93467 Beta virt. eigenvalues -- 6.95714 6.99620 7.01787 7.03483 7.05323 Beta virt. eigenvalues -- 7.07993 7.09136 7.12008 7.14527 7.20599 Beta virt. eigenvalues -- 7.21815 7.21923 7.30848 7.37022 7.38243 Beta virt. eigenvalues -- 7.45111 7.46323 7.57036 7.61738 7.66256 Beta virt. eigenvalues -- 7.72884 7.84852 7.93758 8.02937 8.21165 Beta virt. eigenvalues -- 8.34776 8.43400 14.17192 15.16232 15.28872 Beta virt. eigenvalues -- 15.57225 17.22849 17.45704 18.09711 18.79868 Beta virt. eigenvalues -- 19.26827 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.089534 0.360651 0.325518 0.449985 -0.177888 -0.087879 2 H 0.360651 0.420568 -0.031031 -0.024806 0.033088 0.011402 3 H 0.325518 -0.031031 0.488127 -0.044148 0.031940 -0.073054 4 H 0.449985 -0.024806 -0.044148 0.548754 -0.057601 -0.020706 5 C -0.177888 0.033088 0.031940 -0.057601 6.420005 0.183222 6 H -0.087879 0.011402 -0.073054 -0.020706 0.183222 0.618500 7 C -0.157864 -0.047890 -0.026254 -0.019363 -0.344176 -0.034471 8 C -0.011447 -0.000247 0.004042 0.011529 0.042202 0.006686 9 H -0.006043 0.002900 -0.002951 0.000970 0.030740 0.001695 10 H -0.024645 -0.012315 -0.015667 0.004436 -0.047213 0.001669 11 C 0.006274 0.003331 0.003336 -0.000876 -0.019112 -0.004633 12 H 0.003750 0.000504 0.000273 -0.000003 0.001116 -0.000638 13 H -0.003270 -0.000365 -0.000117 -0.000207 0.001474 0.000383 14 H 0.003613 0.000423 0.000437 0.000155 -0.000139 -0.001096 15 O 0.050595 -0.006138 0.003135 0.009288 -0.328969 -0.000396 16 O 0.019589 0.004816 0.020498 -0.070012 -0.112773 -0.008707 17 H -0.003806 0.001905 -0.002165 0.001620 0.014606 0.018362 18 H 0.011480 -0.000198 0.004405 -0.002439 -0.081619 -0.031148 19 O -0.003950 -0.001767 0.011380 0.011054 0.023778 -0.038052 20 O 0.028699 0.002092 0.016509 0.001391 -0.202156 0.083309 7 8 9 10 11 12 1 C -0.157864 -0.011447 -0.006043 -0.024645 0.006274 0.003750 2 H -0.047890 -0.000247 0.002900 -0.012315 0.003331 0.000504 3 H -0.026254 0.004042 -0.002951 -0.015667 0.003336 0.000273 4 H -0.019363 0.011529 0.000970 0.004436 -0.000876 -0.000003 5 C -0.344176 0.042202 0.030740 -0.047213 -0.019112 0.001116 6 H -0.034471 0.006686 0.001695 0.001669 -0.004633 -0.000638 7 C 6.124885 -0.209689 0.014202 -0.049231 0.060877 -0.014524 8 C -0.209689 5.833963 0.386603 0.436394 -0.093207 0.012365 9 H 0.014202 0.386603 0.416487 -0.046001 -0.047549 0.004105 10 H -0.049231 0.436394 -0.046001 0.569019 -0.047795 -0.011683 11 C 0.060877 -0.093207 -0.047549 -0.047795 6.008662 0.369982 12 H -0.014524 0.012365 0.004105 -0.011683 0.369982 0.349104 13 H 0.011107 -0.051417 -0.009866 0.002862 0.449730 -0.016365 14 H -0.022378 0.019685 -0.007036 0.000330 0.389797 0.009165 15 O 0.025122 0.016390 -0.004830 -0.001000 0.000926 0.000505 16 O 0.008538 -0.007297 -0.002828 -0.001417 0.000789 -0.000010 17 H -0.004623 0.000359 0.000266 0.000055 -0.000160 -0.000039 18 H 0.300329 -0.073921 -0.017801 0.006354 -0.000812 0.000120 19 O -0.150279 0.085609 -0.002096 0.016101 0.008359 -0.002823 20 O -0.043654 -0.012342 -0.001808 -0.006506 -0.003837 0.000295 13 14 15 16 17 18 1 C -0.003270 0.003613 0.050595 0.019589 -0.003806 0.011480 2 H -0.000365 0.000423 -0.006138 0.004816 0.001905 -0.000198 3 H -0.000117 0.000437 0.003135 0.020498 -0.002165 0.004405 4 H -0.000207 0.000155 0.009288 -0.070012 0.001620 -0.002439 5 C 0.001474 -0.000139 -0.328969 -0.112773 0.014606 -0.081619 6 H 0.000383 -0.001096 -0.000396 -0.008707 0.018362 -0.031148 7 C 0.011107 -0.022378 0.025122 0.008538 -0.004623 0.300329 8 C -0.051417 0.019685 0.016390 -0.007297 0.000359 -0.073921 9 H -0.009866 -0.007036 -0.004830 -0.002828 0.000266 -0.017801 10 H 0.002862 0.000330 -0.001000 -0.001417 0.000055 0.006354 11 C 0.449730 0.389797 0.000926 0.000789 -0.000160 -0.000812 12 H -0.016365 0.009165 0.000505 -0.000010 -0.000039 0.000120 13 H 0.388726 -0.005846 -0.000725 -0.000039 0.000024 -0.002109 14 H -0.005846 0.361674 0.000886 0.000350 -0.000039 -0.004946 15 O -0.000725 0.000886 8.858753 -0.186827 0.023581 0.017458 16 O -0.000039 0.000350 -0.186827 8.444831 0.163514 -0.000010 17 H 0.000024 -0.000039 0.023581 0.163514 0.645327 -0.002383 18 H -0.002109 -0.004946 0.017458 -0.000010 -0.002383 0.532457 19 O 0.000861 -0.004350 0.015458 -0.000182 -0.000304 -0.053500 20 O -0.000238 0.000079 -0.003120 0.005247 0.001173 0.040697 19 20 1 C -0.003950 0.028699 2 H -0.001767 0.002092 3 H 0.011380 0.016509 4 H 0.011054 0.001391 5 C 0.023778 -0.202156 6 H -0.038052 0.083309 7 C -0.150279 -0.043654 8 C 0.085609 -0.012342 9 H -0.002096 -0.001808 10 H 0.016101 -0.006506 11 C 0.008359 -0.003837 12 H -0.002823 0.000295 13 H 0.000861 -0.000238 14 H -0.004350 0.000079 15 O 0.015458 -0.003120 16 O -0.000182 0.005247 17 H -0.000304 0.001173 18 H -0.053500 0.040697 19 O 8.790787 -0.221594 20 O -0.221594 8.830913 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.006192 0.002392 -0.000952 0.001450 -0.063553 0.012929 2 H 0.002392 0.022805 0.000912 -0.002946 0.000819 -0.002621 3 H -0.000952 0.000912 -0.001409 0.000192 -0.000912 0.002211 4 H 0.001450 -0.002946 0.000192 0.007451 -0.002034 0.002282 5 C -0.063553 0.000819 -0.000912 -0.002034 0.846611 -0.011488 6 H 0.012929 -0.002621 0.002211 0.002282 -0.011488 -0.090660 7 C 0.013487 0.001543 -0.001644 0.000808 -0.004688 0.019130 8 C -0.000760 -0.001949 0.000123 0.000576 -0.005286 -0.004352 9 H -0.000169 0.001114 -0.000172 -0.000131 0.000614 -0.000423 10 H 0.001594 -0.002097 0.000719 0.000233 -0.005731 -0.000053 11 C -0.000951 0.000386 0.000270 -0.000104 0.003115 -0.000784 12 H 0.000256 0.000020 -0.000052 0.000001 -0.000652 0.000194 13 H 0.000034 0.000044 -0.000006 0.000004 -0.000041 -0.000036 14 H -0.000080 -0.000025 -0.000015 -0.000004 -0.000254 -0.000094 15 O 0.006773 0.000959 -0.000305 -0.000734 -0.090898 0.008428 16 O 0.003179 -0.002285 -0.000046 0.000901 -0.019921 0.001431 17 H -0.001734 0.000029 0.000076 -0.000170 0.006135 -0.000770 18 H 0.001612 -0.000032 0.000313 0.000282 -0.019392 -0.003273 19 O -0.004265 0.000801 -0.001412 -0.000644 0.000226 0.001908 20 O 0.014245 -0.001388 0.001997 0.001412 -0.136262 -0.043964 7 8 9 10 11 12 1 C 0.013487 -0.000760 -0.000169 0.001594 -0.000951 0.000256 2 H 0.001543 -0.001949 0.001114 -0.002097 0.000386 0.000020 3 H -0.001644 0.000123 -0.000172 0.000719 0.000270 -0.000052 4 H 0.000808 0.000576 -0.000131 0.000233 -0.000104 0.000001 5 C -0.004688 -0.005286 0.000614 -0.005731 0.003115 -0.000652 6 H 0.019130 -0.004352 -0.000423 -0.000053 -0.000784 0.000194 7 C -0.023457 0.006279 0.006719 0.003677 0.004510 -0.003933 8 C 0.006279 0.011350 -0.005281 -0.001614 -0.005749 0.002267 9 H 0.006719 -0.005281 0.004764 -0.003181 0.001002 -0.000561 10 H 0.003677 -0.001614 -0.003181 -0.000650 -0.001928 0.001369 11 C 0.004510 -0.005749 0.001002 -0.001928 0.010834 -0.002733 12 H -0.003933 0.002267 -0.000561 0.001369 -0.002733 0.001094 13 H -0.000749 0.000068 -0.000234 0.000253 0.001397 -0.000181 14 H -0.000349 0.000616 -0.000392 0.000205 -0.000945 0.000049 15 O -0.002542 0.000305 0.000776 0.000582 -0.000529 0.000081 16 O 0.000414 0.000567 -0.000766 0.000556 -0.000123 0.000003 17 H 0.000890 -0.000185 0.000064 -0.000077 0.000012 0.000001 18 H -0.006851 0.000122 -0.002735 0.001445 -0.000425 0.000642 19 O 0.004505 0.001138 -0.000650 0.000644 -0.003120 0.002648 20 O 0.001638 0.003562 -0.001058 0.002163 0.000290 0.000008 13 14 15 16 17 18 1 C 0.000034 -0.000080 0.006773 0.003179 -0.001734 0.001612 2 H 0.000044 -0.000025 0.000959 -0.002285 0.000029 -0.000032 3 H -0.000006 -0.000015 -0.000305 -0.000046 0.000076 0.000313 4 H 0.000004 -0.000004 -0.000734 0.000901 -0.000170 0.000282 5 C -0.000041 -0.000254 -0.090898 -0.019921 0.006135 -0.019392 6 H -0.000036 -0.000094 0.008428 0.001431 -0.000770 -0.003273 7 C -0.000749 -0.000349 -0.002542 0.000414 0.000890 -0.006851 8 C 0.000068 0.000616 0.000305 0.000567 -0.000185 0.000122 9 H -0.000234 -0.000392 0.000776 -0.000766 0.000064 -0.002735 10 H 0.000253 0.000205 0.000582 0.000556 -0.000077 0.001445 11 C 0.001397 -0.000945 -0.000529 -0.000123 0.000012 -0.000425 12 H -0.000181 0.000049 0.000081 0.000003 0.000001 0.000642 13 H -0.000219 0.000292 0.000025 -0.000012 0.000001 -0.000065 14 H 0.000292 0.000441 -0.000059 0.000015 -0.000003 0.000276 15 O 0.000025 -0.000059 0.165187 -0.006987 -0.000066 0.002735 16 O -0.000012 0.000015 -0.006987 0.014879 -0.002126 0.001097 17 H 0.000001 -0.000003 -0.000066 -0.002126 0.001875 -0.000002 18 H -0.000065 0.000276 0.002735 0.001097 -0.000002 0.014842 19 O -0.000046 0.000313 0.000751 -0.000280 0.000020 -0.002363 20 O -0.000035 0.000075 0.012156 0.003094 -0.000572 0.011146 19 20 1 C -0.004265 0.014245 2 H 0.000801 -0.001388 3 H -0.001412 0.001997 4 H -0.000644 0.001412 5 C 0.000226 -0.136262 6 H 0.001908 -0.043964 7 C 0.004505 0.001638 8 C 0.001138 0.003562 9 H -0.000650 -0.001058 10 H 0.000644 0.002163 11 C -0.003120 0.000290 12 H 0.002648 0.000008 13 H -0.000046 -0.000035 14 H 0.000313 0.000075 15 O 0.000751 0.012156 16 O -0.000280 0.003094 17 H 0.000020 -0.000572 18 H -0.002363 0.011146 19 O 0.060974 -0.034680 20 O -0.034680 0.617339 Mulliken charges and spin densities: 1 2 1 C -0.872897 -0.008321 2 H 0.283076 0.018480 3 H 0.285787 -0.000113 4 H 0.200977 0.008826 5 C 0.589474 0.496408 6 H 0.375553 -0.110005 7 C 0.579338 0.019387 8 C -0.396260 0.001796 9 H 0.290841 -0.000700 10 H 0.226251 -0.001892 11 C -1.084083 0.004425 12 H 0.294800 0.000520 13 H 0.235397 0.000493 14 H 0.259235 0.000060 15 O -0.490091 0.096638 16 O -0.278070 -0.006410 17 H 0.142726 0.003399 18 H 0.357584 -0.000625 19 O -0.484490 0.026468 20 O -0.515148 0.451166 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C -0.103058 0.018872 5 C 0.589474 0.496408 7 C 0.936922 0.018762 8 C 0.120832 -0.000796 11 C -0.294651 0.005498 15 O -0.490091 0.096638 16 O -0.135344 -0.003010 19 O -0.484490 0.026468 20 O -0.139596 0.341160 APT charges: 1 1 C -0.066228 2 H -0.001259 3 H 0.040606 4 H 0.036228 5 C 0.640809 6 H -0.247382 7 C 0.291988 8 C 0.081594 9 H -0.010801 10 H -0.019876 11 C 0.058230 12 H 0.006362 13 H -0.021557 14 H -0.014518 15 O -0.382700 16 O -0.295285 17 H 0.267410 18 H -0.039760 19 O -0.334602 20 O 0.010740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009348 5 C 0.640809 7 C 0.252229 8 C 0.050917 11 C 0.028518 15 O -0.382700 16 O -0.027875 19 O -0.334602 20 O -0.236642 Electronic spatial extent (au): = 1408.9873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3873 Y= -2.3030 Z= 0.0357 Tot= 2.6888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.6332 YY= -62.7735 ZZ= -52.2462 XY= -5.8698 XZ= 2.5057 YZ= -0.4631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9177 YY= -8.2225 ZZ= 2.3048 XY= -5.8698 XZ= 2.5057 YZ= -0.4631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.9186 YYY= -10.3661 ZZZ= -5.6858 XYY= -3.3515 XXY= 7.4834 XXZ= -15.9284 XZZ= -10.9407 YZZ= 1.3198 YYZ= 1.0897 XYZ= 0.7981 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -977.1242 YYYY= -464.8283 ZZZZ= -240.2861 XXXY= -6.6314 XXXZ= 71.7739 YYYX= 6.2070 YYYZ= 0.4536 ZZZX= 17.4303 ZZZY= 3.8826 XXYY= -261.1836 XXZZ= -196.1565 YYZZ= -115.4576 XXYZ= -2.9889 YYXZ= 3.0425 ZZXY= 5.0612 N-N= 5.065260990824D+02 E-N=-2.179885009591D+03 KE= 4.949789748985D+02 Exact polarizability: 107.081 7.809 90.005 -1.908 -3.021 75.277 Approx polarizability: 102.021 7.600 99.885 1.002 -2.280 83.239 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00682 7.66966 2.73673 2.55832 2 H(1) 0.01304 58.29311 20.80043 19.44449 3 H(1) 0.00001 0.04745 0.01693 0.01583 4 H(1) 0.00398 17.78144 6.34486 5.93125 5 C(13) 0.04627 52.01726 18.56105 17.35109 6 H(1) -0.01346 -60.18140 -21.47422 -20.07435 7 C(13) -0.01574 -17.69848 -6.31526 -5.90358 8 C(13) 0.00243 2.73699 0.97663 0.91296 9 H(1) 0.00030 1.33388 0.47596 0.44494 10 H(1) -0.00016 -0.73428 -0.26201 -0.24493 11 C(13) 0.00105 1.18179 0.42169 0.39420 12 H(1) -0.00005 -0.21577 -0.07699 -0.07197 13 H(1) 0.00019 0.84084 0.30003 0.28047 14 H(1) 0.00002 0.08267 0.02950 0.02758 15 O(17) 0.02104 -12.75136 -4.55000 -4.25340 16 O(17) 0.02127 -12.89482 -4.60119 -4.30125 17 H(1) 0.00120 5.34531 1.90734 1.78300 18 H(1) -0.00017 -0.74240 -0.26491 -0.24764 19 O(17) 0.04225 -25.61444 -9.13987 -8.54406 20 O(17) 0.04259 -25.81919 -9.21293 -8.61235 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.017930 -0.006371 0.024301 2 Atom -0.006651 0.003111 0.003540 3 Atom -0.007074 -0.004761 0.011835 4 Atom 0.001880 -0.006171 0.004291 5 Atom -0.194902 0.467465 -0.272562 6 Atom -0.027922 0.120588 -0.092666 7 Atom 0.026363 0.001858 -0.028221 8 Atom 0.006528 -0.000082 -0.006446 9 Atom 0.000259 0.004093 -0.004352 10 Atom 0.001991 -0.000922 -0.001069 11 Atom 0.006788 -0.002576 -0.004212 12 Atom 0.003048 -0.000585 -0.002462 13 Atom 0.001169 0.000187 -0.001356 14 Atom 0.001263 -0.000418 -0.000844 15 Atom -0.284824 0.508816 -0.223992 16 Atom 0.004506 0.005396 -0.009902 17 Atom 0.007182 -0.004313 -0.002869 18 Atom -0.000111 -0.000879 0.000990 19 Atom 0.026929 -0.141111 0.114181 20 Atom 0.724367 -0.092971 -0.631396 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000749 -0.004768 -0.024211 2 Atom 0.000617 -0.001260 -0.005151 3 Atom 0.001409 0.003031 -0.000290 4 Atom 0.001346 -0.010638 -0.001034 5 Atom -0.278583 0.054330 -0.156324 6 Atom 0.093500 -0.016668 -0.040736 7 Atom 0.022222 0.003239 -0.000689 8 Atom -0.010789 0.006351 -0.004681 9 Atom -0.004565 -0.000081 -0.000314 10 Atom -0.003256 0.003255 -0.002664 11 Atom -0.001589 -0.001398 -0.000026 12 Atom -0.001748 0.000049 -0.000036 13 Atom -0.001544 0.000100 -0.000370 14 Atom -0.001771 -0.001476 0.000790 15 Atom -0.063829 0.016406 -0.275309 16 Atom -0.047319 0.003220 0.010417 17 Atom 0.000937 0.003535 0.001100 18 Atom -0.001559 -0.008034 0.004926 19 Atom 0.052853 -0.230578 -0.009603 20 Atom 1.257293 -0.817849 -0.596238 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0208 -2.788 -0.995 -0.930 0.5496 0.7104 0.4397 1 C(13) Bbb -0.0172 -2.310 -0.824 -0.771 0.8315 -0.5162 -0.2055 Bcc 0.0380 5.098 1.819 1.701 -0.0810 -0.4785 0.8743 Baa -0.0068 -3.631 -1.295 -1.211 0.9926 0.0014 0.1216 2 H(1) Bbb -0.0018 -0.957 -0.342 -0.319 -0.0846 0.7266 0.6818 Bcc 0.0086 4.588 1.637 1.530 -0.0874 -0.6870 0.7214 Baa -0.0082 -4.352 -1.553 -1.452 0.9097 -0.3898 -0.1436 3 H(1) Bbb -0.0042 -2.216 -0.791 -0.739 0.3857 0.9209 -0.0564 Bcc 0.0123 6.567 2.343 2.191 0.1542 -0.0040 0.9880 Baa -0.0077 -4.104 -1.464 -1.369 0.7387 -0.2209 0.6368 4 H(1) Bbb -0.0062 -3.328 -1.188 -1.110 0.1113 0.9718 0.2079 Bcc 0.0139 7.432 2.652 2.479 -0.6647 -0.0827 0.7425 Baa -0.3047 -40.884 -14.589 -13.638 0.2103 0.2663 0.9407 5 C(13) Bbb -0.2957 -39.686 -14.161 -13.238 0.9180 0.2770 -0.2837 Bcc 0.6004 80.571 28.750 26.875 -0.3361 0.9232 -0.1862 Baa -0.1002 -53.458 -19.075 -17.832 -0.0175 0.1886 0.9819 6 H(1) Bbb -0.0728 -38.845 -13.861 -12.957 0.9039 -0.4168 0.0962 Bcc 0.1730 92.303 32.936 30.789 0.4274 0.8892 -0.1632 Baa -0.0286 -3.838 -1.369 -1.280 -0.0957 0.0922 0.9911 7 C(13) Bbb -0.0110 -1.473 -0.526 -0.491 -0.4990 0.8571 -0.1280 Bcc 0.0396 5.311 1.895 1.771 0.8613 0.5068 0.0360 Baa -0.0091 -1.219 -0.435 -0.407 -0.2621 0.1790 0.9483 8 C(13) Bbb -0.0081 -1.082 -0.386 -0.361 0.5914 0.8063 0.0112 Bcc 0.0171 2.301 0.821 0.767 0.7626 -0.5638 0.3172 Baa -0.0044 -2.343 -0.836 -0.782 0.1126 0.0971 0.9889 9 H(1) Bbb -0.0027 -1.462 -0.522 -0.488 0.8255 0.5448 -0.1475 Bcc 0.0071 3.805 1.358 1.269 -0.5531 0.8329 -0.0189 Baa -0.0037 -1.955 -0.697 -0.652 -0.0375 0.6732 0.7385 10 H(1) Bbb -0.0028 -1.480 -0.528 -0.494 0.6936 0.5495 -0.4657 Bcc 0.0064 3.435 1.226 1.146 0.7194 -0.4948 0.4876 Baa -0.0044 -0.593 -0.212 -0.198 0.1417 0.1362 0.9805 11 C(13) Bbb -0.0028 -0.375 -0.134 -0.125 0.1393 0.9779 -0.1560 Bcc 0.0072 0.968 0.345 0.323 0.9801 -0.1587 -0.1195 Baa -0.0025 -1.314 -0.469 -0.438 -0.0041 0.0152 0.9999 12 H(1) Bbb -0.0013 -0.688 -0.246 -0.230 0.3739 0.9274 -0.0126 Bcc 0.0038 2.002 0.714 0.668 0.9275 -0.3738 0.0095 Baa -0.0015 -0.792 -0.283 -0.264 0.1796 0.3677 0.9124 13 H(1) Bbb -0.0008 -0.447 -0.159 -0.149 0.5712 0.7162 -0.4010 Bcc 0.0023 1.239 0.442 0.413 0.8009 -0.5932 0.0814 Baa -0.0017 -0.884 -0.316 -0.295 0.6009 0.4283 0.6749 14 H(1) Bbb -0.0014 -0.765 -0.273 -0.255 0.1587 0.7636 -0.6259 Bcc 0.0031 1.649 0.589 0.550 0.7834 -0.4832 -0.3909 Baa -0.3167 22.916 8.177 7.644 0.1687 0.3236 0.9310 15 O(17) Bbb -0.2889 20.903 7.459 6.973 0.9829 0.0153 -0.1835 Bcc 0.6056 -43.819 -15.636 -14.616 -0.0736 0.9461 -0.3154 Baa -0.0450 3.258 1.163 1.087 0.6749 0.6883 -0.2660 16 O(17) Bbb -0.0077 0.555 0.198 0.185 0.2470 0.1289 0.9604 Bcc 0.0527 -3.813 -1.361 -1.272 -0.6954 0.7139 0.0830 Baa -0.0050 -2.670 -0.953 -0.891 0.1112 0.7963 -0.5946 17 H(1) Bbb -0.0034 -1.822 -0.650 -0.608 -0.3008 0.5973 0.7435 Bcc 0.0084 4.492 1.603 1.498 0.9472 0.0962 0.3060 Baa -0.0084 -4.485 -1.600 -1.496 0.6226 -0.3341 0.7076 18 H(1) Bbb -0.0021 -1.096 -0.391 -0.365 0.5102 0.8590 -0.0433 Bcc 0.0105 5.580 1.991 1.861 -0.5933 0.3880 0.7053 Baa -0.1902 13.766 4.912 4.592 0.6454 -0.6023 0.4698 19 O(17) Bbb -0.1188 8.593 3.066 2.866 0.4163 0.7930 0.4448 Bcc 0.3090 -22.359 -7.978 -7.458 -0.6405 -0.0915 0.7625 Baa -1.0175 73.622 26.270 24.558 0.2020 0.3218 0.9250 20 O(17) Bbb -1.0061 72.802 25.978 24.284 -0.6228 0.7711 -0.1323 Bcc 2.0236 -146.424 -52.248 -48.842 0.7559 0.5494 -0.3562 --------------------------------------------------------------------------------- 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 ----1989.8856 -6.8148 -1.0672 -0.0008 -0.0007 0.0008 Low frequencies --- 7.1367 70.7384 88.1110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.5129768 85.2562803 47.5819667 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 -- -1989.8855 70.7357 88.1033 Red. masses -- 1.1153 4.5611 2.2545 Frc consts -- 2.6019 0.0134 0.0103 IR Inten -- 1149.1972 5.0244 2.6213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.06 -0.15 0.05 0.01 0.05 -0.03 2 1 0.00 0.00 -0.01 0.10 -0.16 0.00 -0.07 0.04 -0.04 3 1 0.00 0.00 -0.01 0.06 -0.15 0.05 0.08 0.00 -0.06 4 1 0.00 0.00 0.01 0.06 -0.19 0.08 0.04 0.14 0.00 5 6 0.01 -0.06 0.00 0.01 -0.10 0.04 -0.01 0.03 -0.04 6 1 0.55 0.81 -0.18 -0.02 -0.11 0.05 0.03 0.03 -0.03 7 6 0.00 0.01 0.00 0.00 -0.09 -0.02 -0.02 -0.02 -0.06 8 6 0.00 0.00 0.00 0.08 -0.01 0.01 -0.06 -0.08 -0.12 9 1 0.01 -0.01 0.00 0.20 -0.06 -0.06 0.03 -0.06 -0.39 10 1 0.00 0.00 0.00 0.00 -0.05 0.01 -0.25 -0.29 -0.09 11 6 0.00 0.00 0.00 0.12 0.18 0.11 0.04 0.12 0.14 12 1 0.00 0.00 0.00 -0.01 0.23 0.20 -0.03 0.07 0.49 13 1 0.00 0.00 0.00 0.18 0.22 0.10 -0.02 0.01 0.03 14 1 0.00 0.00 0.00 0.21 0.25 0.10 0.24 0.42 0.10 15 8 0.00 0.01 0.01 -0.05 -0.05 0.05 -0.06 0.04 -0.02 16 8 0.00 0.00 0.00 -0.12 0.31 -0.05 -0.01 -0.08 0.10 17 1 0.00 -0.01 -0.01 0.07 0.47 -0.05 -0.12 -0.14 0.12 18 1 0.00 0.00 0.00 -0.04 -0.14 -0.02 -0.02 0.03 -0.07 19 8 0.02 -0.02 0.00 -0.01 -0.05 -0.10 0.03 -0.06 -0.01 20 8 -0.05 -0.01 0.00 -0.07 -0.10 -0.07 0.07 0.00 0.02 4 5 6 A A A Frequencies -- 128.2730 175.6642 178.3657 Red. masses -- 3.5106 2.3776 1.2110 Frc consts -- 0.0340 0.0432 0.0227 IR Inten -- 7.7025 14.1175 111.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.24 0.02 -0.15 0.00 0.01 0.04 -0.03 -0.01 2 1 0.00 0.30 0.24 -0.34 -0.04 -0.03 0.09 -0.03 -0.03 3 1 -0.11 0.41 -0.08 -0.08 -0.15 0.07 0.01 -0.01 -0.01 4 1 -0.07 0.23 -0.09 -0.11 0.16 -0.04 0.02 -0.08 0.00 5 6 0.00 -0.03 -0.02 -0.03 0.01 0.04 0.01 0.00 -0.01 6 1 -0.02 -0.05 -0.14 0.06 0.01 0.02 -0.02 0.00 0.01 7 6 0.00 -0.02 0.02 -0.01 -0.07 0.07 0.00 0.02 -0.02 8 6 0.02 -0.06 -0.09 0.07 -0.01 0.06 -0.01 0.01 -0.01 9 1 0.05 -0.05 -0.21 0.14 -0.06 0.14 -0.03 0.02 -0.01 10 1 0.02 -0.19 -0.08 0.16 0.05 0.05 -0.03 0.01 -0.01 11 6 0.01 0.07 -0.11 0.01 0.15 -0.10 0.00 -0.04 0.03 12 1 0.00 0.04 0.05 -0.14 0.27 -0.31 0.03 -0.05 0.04 13 1 0.04 0.00 -0.27 0.21 0.32 -0.05 -0.04 -0.05 0.06 14 1 -0.01 0.26 -0.14 -0.10 -0.02 -0.08 0.03 -0.05 0.03 15 8 0.06 -0.22 0.09 -0.04 0.09 -0.02 0.01 0.00 0.01 16 8 -0.03 0.08 -0.08 -0.02 -0.02 0.02 0.00 0.07 0.04 17 1 0.15 -0.09 -0.30 -0.09 -0.43 -0.21 -0.03 -0.81 -0.54 18 1 0.02 0.08 0.02 -0.03 -0.11 0.07 0.01 0.02 -0.02 19 8 -0.04 -0.04 0.13 0.05 -0.08 0.02 -0.01 0.02 -0.02 20 8 0.01 -0.03 0.05 0.11 -0.05 -0.04 -0.03 0.01 0.02 7 8 9 A A A Frequencies -- 198.2155 230.4376 249.5175 Red. masses -- 1.5843 1.3028 2.8590 Frc consts -- 0.0367 0.0408 0.1049 IR Inten -- 2.0709 0.6014 0.3163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.07 0.03 0.00 0.04 -0.04 0.02 0.10 2 1 -0.02 -0.06 0.02 0.58 0.09 0.15 -0.43 -0.05 0.03 3 1 -0.09 -0.06 0.12 -0.29 0.40 0.01 0.17 -0.26 0.14 4 1 -0.07 -0.10 0.04 -0.12 -0.51 -0.03 0.06 0.38 0.13 5 6 0.00 0.02 0.09 -0.02 0.03 0.04 0.00 0.02 0.10 6 1 0.01 0.03 0.06 0.02 0.04 0.04 -0.01 0.01 0.15 7 6 -0.01 0.01 0.06 -0.03 -0.01 0.00 -0.05 0.00 -0.04 8 6 -0.01 -0.01 0.01 -0.04 -0.02 -0.01 -0.08 -0.02 -0.07 9 1 -0.04 0.02 -0.06 -0.02 -0.02 -0.03 -0.07 -0.01 -0.15 10 1 0.01 -0.10 0.02 -0.05 -0.03 -0.01 -0.14 -0.08 -0.06 11 6 -0.03 0.00 -0.03 -0.04 0.04 0.01 -0.05 0.01 0.03 12 1 0.15 -0.20 0.40 -0.13 0.11 -0.09 -0.17 0.12 -0.14 13 1 -0.16 -0.33 -0.45 0.03 0.14 0.10 0.02 0.18 0.25 14 1 -0.10 0.53 -0.10 -0.02 -0.08 0.02 0.05 -0.22 0.06 15 8 0.05 0.04 0.03 0.00 0.03 0.02 0.10 -0.04 0.08 16 8 0.03 -0.01 -0.05 -0.01 -0.04 -0.06 0.05 -0.03 -0.12 17 1 0.06 -0.07 -0.10 0.01 -0.02 -0.05 0.16 0.01 -0.16 18 1 -0.06 -0.02 0.06 -0.06 -0.03 0.00 -0.20 -0.08 -0.04 19 8 0.02 0.03 -0.03 0.04 -0.03 -0.03 0.08 0.00 -0.19 20 8 0.00 -0.01 -0.10 0.05 0.00 0.01 -0.03 0.04 0.12 10 11 12 A A A Frequencies -- 272.2694 303.4519 332.4424 Red. masses -- 2.8027 2.4405 3.8462 Frc consts -- 0.1224 0.1324 0.2504 IR Inten -- 0.3347 0.8472 1.3696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.03 0.19 0.00 -0.03 0.18 0.14 0.14 2 1 0.03 0.13 0.12 0.08 -0.04 -0.12 0.09 0.17 0.29 3 1 -0.19 0.24 -0.06 0.42 -0.15 -0.14 0.40 0.14 -0.11 4 1 -0.12 -0.01 -0.15 0.29 0.15 0.21 0.27 0.35 0.32 5 6 -0.01 -0.03 -0.03 -0.01 0.01 -0.06 -0.01 -0.01 0.07 6 1 -0.01 -0.07 0.06 0.02 0.03 -0.06 -0.09 -0.10 0.10 7 6 0.01 -0.07 -0.05 -0.04 -0.03 -0.01 -0.01 -0.06 0.04 8 6 0.10 0.07 0.09 -0.09 0.03 0.14 0.08 -0.05 -0.01 9 1 0.12 0.00 0.32 -0.07 -0.01 0.29 0.10 -0.06 -0.04 10 1 0.17 0.30 0.06 -0.02 0.20 0.12 0.09 -0.10 -0.01 11 6 0.07 -0.02 -0.01 -0.17 0.10 -0.01 0.10 -0.05 0.00 12 1 0.27 -0.18 0.23 -0.15 0.07 0.08 0.10 -0.05 0.00 13 1 -0.05 -0.26 -0.28 -0.09 0.03 -0.25 0.08 -0.04 0.03 14 1 -0.03 0.29 -0.05 -0.33 0.31 -0.03 0.13 -0.07 0.00 15 8 -0.06 0.01 -0.04 0.00 -0.05 -0.02 -0.06 0.21 -0.07 16 8 -0.05 -0.02 0.01 -0.01 -0.01 -0.04 -0.05 -0.08 -0.15 17 1 -0.08 0.00 0.04 0.02 -0.03 -0.07 -0.10 -0.16 -0.18 18 1 -0.02 -0.21 -0.05 0.06 -0.09 0.00 -0.02 -0.04 0.04 19 8 0.06 -0.04 -0.16 0.01 -0.06 0.01 -0.08 -0.02 0.04 20 8 -0.04 0.02 0.20 0.06 0.00 0.03 -0.13 -0.09 -0.02 13 14 15 A A A Frequencies -- 361.7240 505.5767 572.7632 Red. masses -- 5.4322 3.4215 3.8082 Frc consts -- 0.4188 0.5153 0.7361 IR Inten -- 2.9784 2.3914 0.6156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.05 -0.03 0.00 0.07 0.01 0.01 -0.08 2 1 0.05 0.14 0.17 -0.04 0.01 0.12 0.19 -0.07 -0.48 3 1 -0.17 0.26 -0.08 -0.05 0.02 0.06 0.10 -0.15 -0.02 4 1 -0.09 0.01 -0.23 -0.03 0.01 0.04 0.03 -0.19 0.22 5 6 0.11 -0.05 -0.03 -0.02 -0.01 0.04 -0.13 0.21 -0.04 6 1 -0.13 -0.21 0.07 -0.01 0.04 0.05 -0.05 0.26 -0.17 7 6 0.01 -0.09 0.04 -0.13 0.00 -0.16 -0.16 -0.12 0.06 8 6 -0.08 -0.14 0.05 -0.03 0.20 -0.10 0.08 -0.12 0.05 9 1 -0.07 -0.12 -0.07 0.02 0.09 0.30 0.18 -0.18 0.05 10 1 -0.10 -0.24 0.06 -0.01 0.61 -0.15 0.16 -0.18 0.05 11 6 -0.14 0.06 -0.02 0.01 0.01 0.02 0.12 -0.03 -0.02 12 1 -0.30 0.15 -0.04 0.18 -0.11 0.11 0.09 -0.02 -0.01 13 1 0.06 0.16 -0.11 -0.23 -0.12 0.13 0.15 -0.02 -0.03 14 1 -0.22 0.10 -0.02 0.17 -0.02 0.02 0.13 -0.03 -0.02 15 8 0.15 0.12 -0.14 0.08 0.04 0.00 0.06 -0.01 0.06 16 8 0.27 0.12 0.15 0.13 0.04 0.01 0.10 0.02 0.01 17 1 0.07 0.05 0.22 0.09 0.02 0.03 0.10 0.05 0.02 18 1 0.06 -0.17 0.04 -0.24 0.14 -0.17 -0.15 -0.27 0.06 19 8 -0.05 -0.02 -0.05 -0.11 -0.18 0.07 -0.16 -0.08 -0.04 20 8 -0.21 -0.12 0.04 0.07 -0.09 -0.02 0.00 0.16 0.01 16 17 18 A A A Frequencies -- 630.7993 685.0477 781.0040 Red. masses -- 4.4792 4.0399 1.4387 Frc consts -- 1.0501 1.1170 0.5170 IR Inten -- 11.3142 9.5672 2.5544 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.17 0.02 -0.03 0.04 -0.03 0.00 0.05 2 1 -0.05 -0.06 -0.57 -0.23 -0.01 0.27 0.04 0.00 -0.01 3 1 -0.16 -0.17 0.24 -0.20 0.04 0.21 0.03 -0.02 0.01 4 1 -0.06 -0.11 -0.39 -0.05 0.10 -0.44 -0.01 -0.03 0.17 5 6 0.11 0.23 -0.01 0.20 -0.14 0.04 -0.05 0.04 -0.01 6 1 -0.06 -0.03 0.03 0.07 0.00 0.02 -0.01 0.01 -0.01 7 6 0.11 0.00 -0.11 0.07 -0.10 -0.18 0.01 0.01 -0.03 8 6 -0.01 -0.01 0.00 0.01 -0.13 0.03 -0.02 -0.11 -0.05 9 1 -0.03 -0.03 0.12 -0.02 -0.17 0.26 -0.15 -0.17 0.52 10 1 -0.02 0.16 -0.01 -0.01 0.17 0.00 0.27 0.38 -0.10 11 6 -0.03 0.01 0.00 -0.03 -0.01 0.01 0.01 -0.03 -0.02 12 1 -0.07 0.03 0.03 -0.25 0.09 0.08 -0.33 0.09 0.26 13 1 0.03 0.03 -0.04 0.19 0.08 -0.12 0.17 0.13 0.05 14 1 -0.04 0.06 0.00 -0.07 0.14 0.00 0.32 0.17 -0.04 15 8 0.02 0.10 0.25 0.00 0.07 0.08 0.00 -0.03 -0.03 16 8 -0.07 -0.06 -0.05 -0.04 -0.03 -0.03 0.01 0.01 0.01 17 1 0.10 0.05 -0.08 0.03 0.00 -0.05 -0.02 0.00 0.02 18 1 0.18 0.06 -0.11 0.13 -0.07 -0.18 -0.02 0.15 -0.03 19 8 0.02 -0.04 0.04 -0.17 -0.01 0.03 0.06 0.06 0.02 20 8 -0.12 -0.20 0.02 0.04 0.24 -0.04 -0.03 -0.01 -0.01 19 20 21 A A A Frequencies -- 838.3453 931.2888 970.7107 Red. masses -- 2.5183 1.9917 2.0893 Frc consts -- 1.0428 1.0178 1.1599 IR Inten -- 4.9670 10.4447 3.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.20 0.04 0.06 0.11 -0.09 -0.02 -0.02 2 1 0.03 -0.04 -0.03 -0.06 -0.05 -0.27 0.15 0.02 0.07 3 1 -0.03 -0.10 0.27 -0.14 -0.17 0.52 0.16 0.04 -0.34 4 1 -0.06 -0.13 0.38 -0.07 -0.15 -0.09 0.01 0.00 0.38 5 6 -0.07 0.11 -0.06 0.10 0.07 -0.02 -0.06 -0.03 -0.02 6 1 0.00 0.08 -0.12 0.03 0.00 -0.18 0.00 -0.05 -0.09 7 6 0.13 0.03 -0.18 0.03 -0.07 0.07 0.18 0.03 0.02 8 6 0.02 -0.03 0.08 0.03 0.04 -0.05 0.07 0.05 -0.02 9 1 0.07 0.00 -0.17 0.02 0.04 -0.03 -0.21 0.20 -0.11 10 1 -0.30 -0.10 0.08 0.25 -0.04 -0.04 0.31 -0.12 -0.01 11 6 0.03 -0.01 0.04 -0.09 0.03 -0.03 -0.11 -0.01 -0.02 12 1 0.05 0.03 -0.20 0.01 -0.06 0.15 -0.27 0.02 0.22 13 1 0.23 -0.01 -0.26 -0.38 -0.02 0.27 -0.14 0.08 0.20 14 1 -0.39 0.02 0.03 0.26 -0.07 -0.01 0.23 0.05 -0.02 15 8 0.00 -0.04 -0.06 0.03 -0.04 -0.11 -0.02 0.04 0.08 16 8 0.01 0.01 0.01 -0.08 -0.01 0.02 0.04 0.00 -0.01 17 1 -0.04 -0.01 0.03 -0.09 -0.01 0.03 0.06 0.01 -0.02 18 1 0.30 0.06 -0.19 0.11 -0.22 0.07 0.31 -0.17 0.02 19 8 -0.02 -0.02 0.01 -0.02 -0.04 -0.01 -0.07 -0.07 -0.04 20 8 -0.01 -0.02 0.01 -0.02 0.03 0.00 0.01 0.02 0.01 22 23 24 A A A Frequencies -- 977.3373 1014.2130 1030.1632 Red. masses -- 2.5963 3.7976 6.2450 Frc consts -- 1.4611 2.3015 3.9048 IR Inten -- 29.9824 6.8173 21.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.01 -0.08 -0.04 -0.06 -0.02 0.04 0.00 2 1 -0.07 0.00 0.05 0.16 0.05 0.15 0.07 -0.01 -0.23 3 1 -0.06 0.02 0.08 0.19 0.12 -0.50 0.04 -0.07 0.04 4 1 0.01 0.04 -0.18 0.05 0.10 0.30 -0.03 -0.09 0.11 5 6 0.03 0.02 0.02 -0.02 0.02 0.04 0.04 -0.06 0.01 6 1 0.00 0.10 0.08 -0.04 0.02 0.22 -0.22 -0.36 -0.05 7 6 0.01 0.16 0.06 0.01 -0.03 -0.04 0.03 0.08 0.06 8 6 -0.07 0.03 0.06 0.06 -0.05 -0.04 -0.13 0.06 0.02 9 1 -0.51 0.27 -0.04 0.31 -0.19 0.06 -0.37 0.20 -0.01 10 1 -0.01 -0.09 0.07 -0.01 0.10 -0.05 -0.23 0.12 0.02 11 6 0.11 -0.08 -0.04 -0.06 0.04 0.04 0.12 -0.02 -0.03 12 1 -0.28 0.11 0.07 0.13 -0.04 -0.07 0.01 0.05 -0.07 13 1 0.49 0.16 -0.13 -0.19 -0.08 0.00 0.28 0.05 -0.12 14 1 0.17 0.19 -0.07 -0.21 -0.09 0.06 0.06 0.08 -0.04 15 8 0.10 -0.01 -0.06 0.29 0.04 -0.05 -0.03 0.01 0.01 16 8 -0.11 -0.01 0.04 -0.24 -0.03 0.08 0.01 0.00 -0.01 17 1 -0.02 0.02 0.00 0.05 0.08 -0.03 -0.01 0.00 0.00 18 1 -0.06 0.01 0.06 -0.10 0.10 -0.04 -0.03 0.02 0.06 19 8 -0.12 -0.07 -0.08 0.04 -0.03 0.03 0.25 -0.33 0.09 20 8 0.06 -0.06 0.03 -0.04 0.05 -0.03 -0.24 0.25 -0.12 25 26 27 A A A Frequencies -- 1061.0706 1082.4279 1142.6617 Red. masses -- 1.7114 2.3627 2.2110 Frc consts -- 1.1353 1.6310 1.7009 IR Inten -- 5.0647 16.7393 5.4683 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.03 0.09 -0.05 0.00 -0.02 0.06 0.00 2 1 -0.18 0.00 0.53 -0.22 -0.01 0.29 0.07 0.00 -0.26 3 1 -0.11 0.18 -0.09 -0.16 0.13 0.10 0.05 -0.10 0.08 4 1 0.05 0.21 -0.23 0.04 0.15 -0.43 -0.04 -0.13 0.10 5 6 -0.05 0.10 -0.08 -0.06 0.08 0.00 0.02 -0.09 0.02 6 1 -0.04 0.13 0.10 -0.09 0.12 0.22 -0.06 -0.06 0.14 7 6 0.01 -0.03 -0.02 -0.03 0.15 0.01 0.02 0.19 -0.02 8 6 -0.10 -0.01 0.07 0.18 -0.04 -0.02 -0.06 -0.14 0.09 9 1 -0.05 -0.02 0.01 0.25 -0.07 -0.02 0.18 -0.28 0.19 10 1 0.02 -0.11 0.08 0.34 -0.13 -0.02 0.16 -0.10 0.09 11 6 0.05 0.05 -0.09 -0.11 -0.03 0.08 0.02 0.10 -0.05 12 1 0.23 -0.07 0.05 -0.22 0.03 0.05 0.39 -0.11 -0.01 13 1 -0.22 -0.03 0.16 0.01 0.02 -0.01 -0.36 -0.09 0.14 14 1 0.35 -0.10 -0.07 -0.23 0.04 0.07 0.18 -0.21 -0.01 15 8 0.02 0.00 0.02 -0.03 -0.04 -0.02 -0.01 0.01 0.00 16 8 0.00 0.00 0.00 0.03 0.01 -0.01 0.01 0.00 0.00 17 1 0.03 0.02 -0.01 -0.04 -0.01 0.02 0.01 0.00 -0.01 18 1 0.34 -0.15 -0.01 -0.12 0.30 -0.01 0.02 0.39 -0.03 19 8 0.03 -0.01 0.02 0.02 -0.10 -0.01 -0.04 -0.05 -0.05 20 8 -0.02 0.00 -0.01 -0.04 0.02 -0.02 0.02 -0.01 0.01 28 29 30 A A A Frequencies -- 1182.1849 1205.0368 1237.6463 Red. masses -- 1.8137 1.8652 2.2498 Frc consts -- 1.4935 1.5958 2.0304 IR Inten -- 2.6101 50.9629 41.6192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 -0.03 0.00 -0.05 -0.09 -0.08 0.00 2 1 0.07 0.01 -0.21 0.10 0.03 0.00 0.20 0.04 0.30 3 1 0.06 -0.05 0.00 0.06 0.02 -0.15 0.08 0.01 -0.25 4 1 -0.03 -0.07 0.04 0.02 0.07 0.08 0.05 0.16 0.34 5 6 0.00 -0.03 0.05 0.07 0.10 0.11 0.25 0.13 -0.01 6 1 -0.04 0.11 0.59 0.01 0.29 0.78 0.04 -0.06 -0.46 7 6 -0.08 -0.02 -0.15 0.11 -0.03 0.04 -0.06 0.05 -0.03 8 6 0.05 0.06 0.12 -0.03 -0.02 -0.06 0.02 -0.01 0.06 9 1 0.08 0.11 -0.22 -0.17 0.02 0.08 0.07 -0.01 -0.05 10 1 0.09 -0.37 0.16 -0.09 0.20 -0.08 0.03 -0.14 0.08 11 6 -0.03 -0.05 -0.07 0.02 0.04 0.02 -0.01 -0.01 -0.03 12 1 -0.22 -0.01 0.21 0.14 0.00 -0.09 -0.03 -0.02 0.07 13 1 0.03 0.11 0.15 -0.06 -0.06 -0.05 -0.01 0.04 0.06 14 1 0.31 0.08 -0.08 -0.11 -0.06 0.03 0.10 0.01 -0.02 15 8 0.00 -0.02 -0.02 -0.07 -0.08 -0.06 -0.06 -0.03 -0.01 16 8 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 -0.02 17 1 -0.02 -0.01 0.01 -0.14 -0.04 0.05 -0.06 -0.02 0.01 18 1 -0.06 -0.13 -0.14 0.00 -0.15 0.04 -0.51 0.06 -0.04 19 8 0.04 0.03 0.06 -0.05 -0.02 0.00 0.00 -0.02 0.01 20 8 -0.01 0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.02 0.01 31 32 33 A A A Frequencies -- 1259.6713 1307.5158 1348.6273 Red. masses -- 2.3606 1.2258 1.3450 Frc consts -- 2.2069 1.2347 1.4413 IR Inten -- 6.8166 1.4111 2.7147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.06 0.00 0.00 0.01 -0.01 -0.01 0.00 2 1 -0.11 -0.03 -0.08 0.01 0.00 -0.01 0.08 -0.01 -0.07 3 1 -0.03 0.11 -0.09 0.02 -0.02 -0.01 0.06 0.02 -0.11 4 1 0.02 0.05 -0.29 -0.01 -0.01 -0.03 -0.01 0.07 -0.09 5 6 -0.13 0.03 0.24 0.00 -0.01 0.00 0.01 0.01 0.08 6 1 0.12 -0.15 -0.58 -0.01 -0.03 -0.05 -0.02 -0.03 -0.13 7 6 0.13 -0.01 -0.08 -0.03 0.04 -0.07 0.00 0.07 0.00 8 6 0.01 -0.03 0.06 -0.02 -0.03 -0.03 -0.11 0.05 -0.03 9 1 -0.09 0.04 -0.04 -0.42 0.14 0.08 0.62 -0.31 0.01 10 1 -0.18 0.03 0.05 0.61 -0.22 -0.02 0.22 -0.03 -0.03 11 6 -0.01 0.03 -0.05 0.02 0.05 0.07 0.00 -0.05 0.02 12 1 0.06 -0.04 0.07 0.17 0.02 -0.16 -0.06 0.01 -0.09 13 1 -0.13 0.01 0.09 -0.02 -0.09 -0.13 0.19 0.03 -0.09 14 1 0.13 -0.05 -0.03 -0.19 -0.09 0.08 0.06 0.12 -0.01 15 8 0.00 -0.03 -0.06 0.01 0.01 0.00 -0.01 -0.01 -0.01 16 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 -0.20 -0.05 0.09 0.01 0.00 -0.01 -0.11 -0.02 0.04 18 1 -0.44 -0.12 -0.08 -0.12 -0.44 -0.06 0.35 -0.41 0.02 19 8 0.00 0.01 0.02 0.02 0.02 0.03 0.00 -0.01 0.00 20 8 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1359.9450 1410.4530 1422.9060 Red. masses -- 1.2820 1.3090 1.2884 Frc consts -- 1.3970 1.5343 1.5369 IR Inten -- 6.7540 14.8530 46.2300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.03 -0.03 0.13 0.00 0.00 0.02 2 1 0.11 -0.02 -0.12 0.13 -0.15 -0.48 0.00 -0.03 -0.08 3 1 0.10 0.04 -0.18 0.23 0.24 -0.43 0.02 0.05 -0.05 4 1 -0.02 0.09 -0.13 -0.10 0.17 -0.46 -0.01 0.03 -0.08 5 6 0.03 0.02 0.10 0.02 0.00 -0.03 -0.01 0.02 0.01 6 1 0.02 -0.01 -0.17 -0.03 0.01 0.01 0.05 0.02 0.04 7 6 -0.07 -0.08 -0.02 -0.02 0.04 0.01 0.07 -0.06 0.00 8 6 0.00 0.02 0.00 0.05 -0.03 0.00 -0.07 0.04 0.01 9 1 -0.21 0.12 0.01 -0.08 0.03 0.00 0.12 -0.04 -0.02 10 1 0.24 -0.17 0.02 -0.22 0.13 -0.01 0.28 -0.14 0.02 11 6 0.01 0.01 0.02 0.01 0.01 -0.02 -0.02 -0.01 0.02 12 1 0.02 0.02 -0.04 -0.05 0.01 0.08 0.10 -0.03 -0.13 13 1 0.00 -0.02 -0.03 -0.08 -0.02 0.05 0.13 0.04 -0.07 14 1 -0.05 -0.01 0.02 -0.06 -0.05 -0.01 0.11 0.09 0.00 15 8 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.04 16 8 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.04 17 1 -0.17 -0.04 0.07 0.16 0.03 -0.06 0.72 0.15 -0.28 18 1 0.55 0.60 -0.02 -0.01 -0.20 0.01 -0.26 0.29 -0.01 19 8 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1424.2692 1429.3632 1482.1432 Red. masses -- 1.2825 1.4218 1.0608 Frc consts -- 1.5328 1.7115 1.3730 IR Inten -- 2.6009 38.3312 7.0461 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.07 -0.04 0.01 0.00 2 1 0.00 0.00 -0.02 0.07 0.07 0.17 0.48 0.13 0.23 3 1 0.00 0.01 -0.02 -0.06 -0.13 0.15 0.25 -0.47 0.16 4 1 0.00 0.00 0.00 0.05 0.02 0.13 -0.07 0.14 -0.35 5 6 0.01 0.00 0.00 0.01 0.01 0.10 -0.03 0.00 -0.01 6 1 -0.01 0.00 -0.01 -0.02 -0.02 -0.13 0.00 0.01 0.00 7 6 -0.03 0.01 0.00 -0.08 0.06 -0.02 0.01 -0.01 0.01 8 6 0.05 -0.03 0.00 0.07 -0.04 -0.01 -0.02 -0.02 0.03 9 1 -0.12 0.06 -0.02 -0.12 0.04 0.01 0.03 0.04 -0.34 10 1 -0.16 0.10 -0.01 -0.24 0.13 -0.02 0.15 0.30 -0.02 11 6 -0.14 0.01 0.04 0.01 0.01 -0.02 0.00 0.00 0.00 12 1 0.46 -0.23 -0.21 -0.08 0.03 0.12 0.02 -0.03 0.07 13 1 0.39 0.19 -0.31 -0.10 -0.04 0.03 0.04 0.02 -0.01 14 1 0.56 -0.04 0.03 -0.08 -0.10 0.00 -0.02 -0.06 0.01 15 8 0.00 0.00 0.00 -0.04 0.00 -0.05 0.01 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.00 0.00 17 1 -0.04 -0.01 0.01 0.61 0.12 -0.24 -0.03 0.00 0.01 18 1 0.10 -0.06 0.01 0.46 -0.23 0.00 -0.06 0.03 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1485.7472 1497.1856 1505.7378 Red. masses -- 1.0642 1.0535 1.0420 Frc consts -- 1.3840 1.3914 1.3919 IR Inten -- 4.1448 3.8093 9.1533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 2 1 0.05 0.08 0.24 0.46 0.00 -0.17 -0.05 -0.01 0.00 3 1 0.34 -0.31 -0.06 -0.31 0.02 0.28 0.00 0.02 -0.02 4 1 -0.14 -0.25 -0.25 0.18 0.60 0.04 0.00 -0.04 0.02 5 6 -0.01 0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.01 6 1 -0.01 0.01 -0.01 0.02 -0.01 0.03 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 8 6 0.02 0.04 -0.04 0.01 0.02 -0.02 0.00 -0.03 0.00 9 1 -0.04 -0.07 0.51 -0.04 -0.03 0.27 -0.07 0.02 -0.07 10 1 -0.26 -0.44 0.03 -0.13 -0.24 0.02 0.06 0.10 -0.02 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.03 12 1 0.03 0.00 -0.11 0.03 0.01 -0.11 0.37 -0.22 -0.04 13 1 -0.04 0.01 0.07 -0.04 0.01 0.07 0.11 0.37 0.55 14 1 0.03 0.14 -0.02 0.02 0.13 -0.01 -0.32 0.47 -0.07 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 18 1 -0.03 -0.03 0.00 -0.04 -0.01 0.00 0.05 -0.03 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 -- 1512.0609 1785.6016 3029.3366 Red. masses -- 1.0605 1.0442 1.0832 Frc consts -- 1.4286 1.9616 5.8570 IR Inten -- 7.5205 14.3716 22.3694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.01 3 1 -0.02 0.01 0.02 0.01 0.00 -0.01 0.01 0.01 0.01 4 1 0.01 0.04 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 -0.02 0.00 0.00 0.00 6 1 0.01 0.00 0.01 0.84 -0.50 0.19 0.00 0.00 0.00 7 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 -0.08 8 6 -0.02 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 9 1 0.04 -0.04 0.16 0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.01 -0.17 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.12 11 6 -0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 -0.22 0.62 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.34 0.25 -0.06 0.00 0.00 0.00 0.00 -0.01 0.01 14 1 -0.28 -0.47 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.00 0.00 0.04 -0.01 0.00 -0.02 0.03 0.99 19 8 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3048.1966 3054.2304 3059.3346 Red. masses -- 1.0436 1.0365 1.0605 Frc consts -- 5.7132 5.6969 5.8482 IR Inten -- 7.0460 25.3100 17.9463 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.10 0.81 -0.19 0.00 -0.02 0.00 -0.01 0.07 -0.02 3 1 -0.25 -0.23 -0.22 0.01 0.01 0.01 -0.02 -0.02 -0.02 4 1 0.32 -0.10 -0.06 -0.01 0.00 0.00 0.03 -0.01 -0.01 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 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.04 9 1 -0.03 -0.05 -0.01 0.00 0.00 0.00 0.33 0.67 0.16 10 1 0.00 0.01 0.06 0.00 0.00 -0.04 -0.02 -0.08 -0.62 11 6 0.00 0.00 0.00 0.04 0.00 -0.03 0.00 0.01 0.00 12 1 -0.01 -0.01 0.00 -0.22 -0.43 -0.11 -0.01 -0.02 -0.01 13 1 -0.01 0.01 -0.01 -0.28 0.40 -0.22 0.04 -0.07 0.04 14 1 0.00 0.00 0.02 0.02 0.08 0.67 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 -0.06 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 -- 3101.0431 3127.3863 3133.9441 Red. masses -- 1.1021 1.1018 1.0924 Frc consts -- 6.2442 6.3491 6.3214 IR Inten -- 5.6727 33.2627 5.2627 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 -0.08 -0.03 2 1 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.06 0.49 -0.13 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.39 0.40 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.44 0.11 0.09 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 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.05 -0.07 -0.01 -0.01 -0.03 0.00 0.00 0.00 9 1 0.25 0.52 0.11 0.06 0.13 0.03 0.00 0.01 0.00 10 1 0.02 0.07 0.70 0.00 0.03 0.28 0.00 0.00 0.00 11 6 0.02 0.01 0.03 -0.04 0.02 -0.08 0.00 0.00 0.00 12 1 -0.11 -0.23 -0.05 0.07 0.15 0.02 -0.01 -0.01 0.00 13 1 -0.07 0.10 -0.05 0.35 -0.50 0.25 0.01 -0.01 0.00 14 1 0.00 -0.03 -0.24 0.00 0.09 0.65 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.09 0.00 0.00 0.03 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 -- 3139.8131 3168.9785 3829.8769 Red. masses -- 1.1029 1.1020 1.0683 Frc consts -- 6.4063 6.5204 9.2328 IR Inten -- 18.4992 3.6060 69.4767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 0.01 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.34 0.31 0.31 0.00 0.00 0.00 4 1 -0.01 0.00 0.00 0.77 -0.22 -0.17 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 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 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.12 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.37 0.70 0.17 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.27 0.36 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.44 0.50 -0.74 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 135.06573 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 807.482821696.190762031.49304 X 0.99848 -0.05314 -0.01461 Y 0.05302 0.99856 -0.00832 Z 0.01503 0.00753 0.99986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10726 0.05106 0.04264 Rotational constants (GHZ): 2.23502 1.06400 0.88838 1 imaginary frequencies ignored. Zero-point vibrational energy 420851.3 (Joules/Mol) 100.58588 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.77 126.76 184.56 252.74 256.63 (Kelvin) 285.19 331.55 359.00 391.73 436.60 478.31 520.44 727.41 824.08 907.58 985.63 1123.69 1206.19 1339.92 1396.63 1406.17 1459.22 1482.17 1526.64 1557.37 1644.03 1700.90 1733.78 1780.69 1812.38 1881.22 1940.37 1956.66 2029.32 2047.24 2049.20 2056.53 2132.47 2137.66 2154.11 2166.42 2175.52 2569.08 4358.53 4385.67 4394.35 4401.69 4461.70 4499.61 4509.04 4517.49 4559.45 5510.33 Zero-point correction= 0.160294 (Hartree/Particle) Thermal correction to Energy= 0.170949 Thermal correction to Enthalpy= 0.171893 Thermal correction to Gibbs Free Energy= 0.123741 Sum of electronic and zero-point Energies= -497.652113 Sum of electronic and thermal Energies= -497.641458 Sum of electronic and thermal Enthalpies= -497.640514 Sum of electronic and thermal Free Energies= -497.688666 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.272 37.728 101.344 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 40.614 Rotational 0.889 2.981 29.410 Vibrational 105.495 31.767 29.942 Vibration 1 0.598 1.968 4.133 Vibration 2 0.601 1.958 3.702 Vibration 3 0.611 1.925 2.972 Vibration 4 0.628 1.872 2.374 Vibration 5 0.629 1.869 2.345 Vibration 6 0.637 1.842 2.150 Vibration 7 0.652 1.794 1.876 Vibration 8 0.662 1.764 1.734 Vibration 9 0.675 1.724 1.582 Vibration 10 0.695 1.667 1.398 Vibration 11 0.714 1.611 1.248 Vibration 12 0.736 1.551 1.115 Vibration 13 0.861 1.238 0.644 Vibration 14 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.121107D-56 -56.916831 -131.055847 Total V=0 0.650190D+17 16.813041 38.713457 Vib (Bot) 0.164364D-70 -70.784192 -162.986626 Vib (Bot) 1 0.291539D+01 0.464697 1.070003 Vib (Bot) 2 0.233444D+01 0.368183 0.847774 Vib (Bot) 3 0.158999D+01 0.201395 0.463729 Vib (Bot) 4 0.114507D+01 0.058832 0.135466 Vib (Bot) 5 0.112669D+01 0.051806 0.119288 Vib (Bot) 6 0.100664D+01 0.002872 0.006614 Vib (Bot) 7 0.854551D+00 -0.068262 -0.157179 Vib (Bot) 8 0.782375D+00 -0.106585 -0.245421 Vib (Bot) 9 0.708994D+00 -0.149358 -0.343909 Vib (Bot) 10 0.625489D+00 -0.203781 -0.469222 Vib (Bot) 11 0.561195D+00 -0.250886 -0.577687 Vib (Bot) 12 0.506132D+00 -0.295737 -0.680959 Vib (Bot) 13 0.323468D+00 -0.490169 -1.128655 Vib (Bot) 14 0.267973D+00 -0.571909 -1.316869 Vib (V=0) 0.882429D+03 2.945680 6.782678 Vib (V=0) 1 0.345795D+01 0.538819 1.240677 Vib (V=0) 2 0.288739D+01 0.460505 1.060353 Vib (V=0) 3 0.216676D+01 0.335810 0.773231 Vib (V=0) 4 0.174947D+01 0.242908 0.559316 Vib (V=0) 5 0.173266D+01 0.238712 0.549655 Vib (V=0) 6 0.162397D+01 0.210579 0.484876 Vib (V=0) 7 0.149008D+01 0.173209 0.398829 Vib (V=0) 8 0.142850D+01 0.154880 0.356625 Vib (V=0) 9 0.136757D+01 0.135949 0.313033 Vib (V=0) 10 0.130077D+01 0.114201 0.262958 Vib (V=0) 11 0.125162D+01 0.097474 0.224442 Vib (V=0) 12 0.121146D+01 0.083308 0.191823 Vib (V=0) 13 0.109551D+01 0.039616 0.091220 Vib (V=0) 14 0.106728D+01 0.028279 0.065116 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.616983D+08 7.790273 17.937766 Rotational 0.597115D+06 5.776058 13.299865 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003109 0.000006546 0.000008062 2 1 -0.000001588 0.000002428 -0.000002111 3 1 0.000002261 0.000003987 -0.000003839 4 1 0.000000813 0.000001113 0.000006774 5 6 -0.000039611 -0.000046468 -0.000048211 6 1 0.000005986 0.000006477 -0.000006363 7 6 0.000012392 0.000020574 0.000001567 8 6 0.000002354 0.000002944 -0.000000663 9 1 -0.000002487 -0.000000229 -0.000000789 10 1 0.000002395 -0.000000044 -0.000001514 11 6 -0.000001866 -0.000000834 0.000000401 12 1 0.000000089 -0.000001698 -0.000000135 13 1 -0.000000607 -0.000000461 -0.000000378 14 1 -0.000000495 -0.000001078 -0.000000548 15 8 0.000108975 0.000024192 0.000026168 16 8 -0.000047002 -0.000002526 0.000014737 17 1 -0.000035915 0.000009232 -0.000008239 18 1 -0.000005280 -0.000002438 0.000000402 19 8 -0.000008546 -0.000006187 0.000008885 20 8 0.000005024 -0.000015529 0.000005795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108975 RMS 0.000020227 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080312 RMS 0.000011464 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 --- -0.09377 0.00200 0.00245 0.00286 0.00337 Eigenvalues --- 0.00453 0.00691 0.01397 0.02805 0.03316 Eigenvalues --- 0.03411 0.03783 0.03866 0.04332 0.04471 Eigenvalues --- 0.04562 0.04577 0.05164 0.06360 0.06921 Eigenvalues --- 0.07372 0.10473 0.10877 0.11734 0.12309 Eigenvalues --- 0.12383 0.13092 0.13917 0.14339 0.14812 Eigenvalues --- 0.16180 0.17520 0.19185 0.20570 0.21602 Eigenvalues --- 0.25626 0.27705 0.29034 0.29276 0.30021 Eigenvalues --- 0.30705 0.31822 0.33454 0.33600 0.33779 Eigenvalues --- 0.33921 0.34179 0.34368 0.34747 0.34885 Eigenvalues --- 0.35415 0.35814 0.47551 0.52603 Eigenvectors required to have negative eigenvalues: R8 R5 R20 A10 A13 1 -0.76145 0.55508 0.16701 -0.10286 0.08150 D5 A35 D2 D8 R7 1 -0.07727 0.07362 -0.07118 -0.06714 -0.05330 Angle between quadratic step and forces= 74.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029160 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06512 0.00000 0.00000 -0.00001 -0.00001 2.06511 R2 2.05659 0.00000 0.00000 0.00000 0.00000 2.05660 R3 2.05235 0.00000 0.00000 0.00000 0.00000 2.05235 R4 2.83375 0.00001 0.00000 0.00005 0.00005 2.83380 R5 2.47597 0.00000 0.00000 -0.00002 -0.00002 2.47595 R6 2.91494 0.00000 0.00000 0.00006 0.00006 2.91500 R7 2.59997 -0.00005 0.00000 -0.00021 -0.00021 2.59977 R8 2.42049 -0.00001 0.00000 0.00011 0.00011 2.42060 R9 2.86065 0.00000 0.00000 -0.00001 -0.00001 2.86064 R10 2.07097 0.00000 0.00000 0.00000 0.00000 2.07097 R11 2.67623 -0.00001 0.00000 -0.00007 -0.00007 2.67616 R12 2.06374 0.00000 0.00000 0.00000 0.00000 2.06374 R13 2.06209 0.00000 0.00000 0.00000 0.00000 2.06209 R14 2.88032 0.00000 0.00000 -0.00001 -0.00001 2.88031 R15 2.05782 0.00000 0.00000 0.00000 0.00000 2.05782 R16 2.05842 0.00000 0.00000 0.00000 0.00000 2.05842 R17 2.06132 0.00000 0.00000 0.00000 0.00000 2.06132 R18 2.68827 0.00008 0.00000 0.00025 0.00025 2.68851 R19 1.81999 0.00003 0.00000 0.00005 0.00005 1.82004 R20 2.63667 -0.00001 0.00000 -0.00004 -0.00004 2.63662 A1 1.90318 0.00000 0.00000 0.00003 0.00003 1.90321 A2 1.89175 0.00000 0.00000 0.00000 0.00000 1.89174 A3 1.92721 0.00000 0.00000 -0.00002 -0.00002 1.92720 A4 1.90386 0.00000 0.00000 -0.00001 -0.00001 1.90385 A5 1.89537 -0.00001 0.00000 -0.00009 -0.00009 1.89528 A6 1.94205 0.00001 0.00000 0.00008 0.00008 1.94213 A7 1.89836 0.00000 0.00000 -0.00022 -0.00022 1.89814 A8 2.06485 -0.00001 0.00000 -0.00018 -0.00018 2.06467 A9 2.05121 0.00001 0.00000 0.00014 0.00014 2.05135 A10 1.53096 0.00000 0.00000 -0.00009 -0.00009 1.53087 A11 1.97602 0.00000 0.00000 0.00019 0.00019 1.97621 A12 1.87831 0.00000 0.00000 0.00010 0.00010 1.87841 A13 2.31415 0.00000 0.00000 -0.00005 -0.00005 2.31410 A14 2.03648 0.00001 0.00000 0.00004 0.00004 2.03652 A15 1.87006 0.00000 0.00000 -0.00003 -0.00003 1.87004 A16 1.78199 0.00000 0.00000 -0.00008 -0.00008 1.78191 A17 1.93740 0.00000 0.00000 0.00000 0.00000 1.93740 A18 1.91471 -0.00001 0.00000 0.00001 0.00001 1.91472 A19 1.91545 0.00001 0.00000 0.00005 0.00005 1.91550 A20 1.87541 0.00000 0.00000 0.00000 0.00000 1.87541 A21 1.90264 0.00000 0.00000 0.00001 0.00001 1.90264 A22 1.96598 0.00000 0.00000 -0.00001 -0.00001 1.96597 A23 1.86954 0.00000 0.00000 0.00001 0.00001 1.86955 A24 1.92234 0.00000 0.00000 0.00001 0.00001 1.92236 A25 1.92479 0.00000 0.00000 -0.00001 -0.00001 1.92478 A26 1.93706 0.00000 0.00000 0.00000 0.00000 1.93706 A27 1.93252 0.00000 0.00000 0.00001 0.00001 1.93253 A28 1.93593 0.00000 0.00000 0.00000 0.00000 1.93593 A29 1.88828 0.00000 0.00000 -0.00001 -0.00001 1.88828 A30 1.88415 0.00000 0.00000 0.00000 0.00000 1.88415 A31 1.88397 0.00000 0.00000 0.00000 0.00000 1.88396 A32 1.93774 0.00000 0.00000 -0.00007 -0.00007 1.93767 A33 1.75469 0.00005 0.00000 0.00016 0.00016 1.75484 A34 1.81596 0.00000 0.00000 -0.00004 -0.00004 1.81593 A35 1.62686 0.00001 0.00000 0.00000 0.00000 1.62686 D1 -3.00024 0.00000 0.00000 0.00004 0.00004 -3.00021 D2 -1.29378 0.00000 0.00000 -0.00028 -0.00028 -1.29406 D3 1.00903 0.00000 0.00000 -0.00015 -0.00015 1.00888 D4 -0.91433 0.00000 0.00000 0.00001 0.00001 -0.91432 D5 0.79213 0.00000 0.00000 -0.00030 -0.00030 0.79183 D6 3.09494 0.00000 0.00000 -0.00017 -0.00017 3.09477 D7 1.18140 0.00000 0.00000 0.00000 0.00000 1.18140 D8 2.88786 -0.00001 0.00000 -0.00031 -0.00031 2.88755 D9 -1.09251 0.00000 0.00000 -0.00018 -0.00018 -1.09270 D10 1.84856 -0.00001 0.00000 -0.00086 -0.00086 1.84770 D11 -0.23167 0.00000 0.00000 -0.00060 -0.00060 -0.23227 D12 -2.12032 0.00000 0.00000 -0.00070 -0.00070 -2.12101 D13 0.74227 0.00001 0.00000 0.00073 0.00073 0.74300 D14 2.92553 0.00001 0.00000 0.00073 0.00073 2.92626 D15 -1.34484 0.00001 0.00000 0.00075 0.00075 -1.34410 D16 2.66452 0.00000 0.00000 0.00040 0.00040 2.66492 D17 -1.43541 0.00000 0.00000 0.00040 0.00040 -1.43500 D18 0.57741 0.00000 0.00000 0.00042 0.00042 0.57783 D19 -1.63493 0.00000 0.00000 0.00058 0.00058 -1.63435 D20 0.54833 0.00000 0.00000 0.00058 0.00058 0.54891 D21 2.56114 0.00000 0.00000 0.00060 0.00060 2.56174 D22 0.67079 0.00000 0.00000 0.00033 0.00033 0.67112 D23 -1.56662 0.00000 0.00000 0.00033 0.00033 -1.56629 D24 3.05487 0.00000 0.00000 0.00032 0.00032 3.05519 D25 -0.23494 0.00000 0.00000 0.00048 0.00048 -0.23447 D26 0.95619 0.00000 0.00000 -0.00025 -0.00025 0.95594 D27 -1.06427 0.00000 0.00000 -0.00026 -0.00026 -1.06453 D28 3.07649 0.00000 0.00000 -0.00024 -0.00024 3.07624 D29 -1.19267 0.00000 0.00000 -0.00024 -0.00024 -1.19292 D30 3.07005 0.00000 0.00000 -0.00025 -0.00025 3.06980 D31 0.92762 0.00000 0.00000 -0.00024 -0.00024 0.92738 D32 2.97058 0.00000 0.00000 -0.00031 -0.00031 2.97027 D33 0.95012 0.00000 0.00000 -0.00032 -0.00032 0.94980 D34 -1.19231 0.00000 0.00000 -0.00031 -0.00031 -1.19262 D35 -0.81614 0.00000 0.00000 -0.00028 -0.00028 -0.81642 D36 -2.98687 -0.00001 0.00000 -0.00029 -0.00029 -2.98716 D37 1.16325 0.00000 0.00000 -0.00033 -0.00033 1.16292 D38 1.06523 0.00000 0.00000 -0.00003 -0.00003 1.06519 D39 -3.12053 0.00000 0.00000 -0.00004 -0.00004 -3.12057 D40 -1.02927 0.00000 0.00000 -0.00003 -0.00003 -1.02930 D41 -3.12456 0.00000 0.00000 -0.00004 -0.00004 -3.12460 D42 -1.02713 0.00000 0.00000 -0.00004 -0.00004 -1.02717 D43 1.06413 0.00000 0.00000 -0.00004 -0.00004 1.06410 D44 -1.06474 0.00000 0.00000 -0.00002 -0.00002 -1.06476 D45 1.03269 0.00000 0.00000 -0.00003 -0.00003 1.03266 D46 3.12395 0.00000 0.00000 -0.00003 -0.00003 3.12393 D47 2.03270 0.00000 0.00000 -0.00038 -0.00038 2.03231 D48 0.61665 0.00000 0.00000 -0.00002 -0.00002 0.61664 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001245 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.098165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0928 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4996 -DE/DX = 0.0 ! ! R5 R(5,6) 1.3102 -DE/DX = 0.0 ! ! R6 R(5,7) 1.5425 -DE/DX = 0.0 ! ! R7 R(5,15) 1.3758 -DE/DX = -0.0001 ! ! R8 R(6,20) 1.2809 -DE/DX = 0.0 ! ! R9 R(7,8) 1.5138 -DE/DX = 0.0 ! ! R10 R(7,18) 1.0959 -DE/DX = 0.0 ! ! R11 R(7,19) 1.4162 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0921 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0912 -DE/DX = 0.0 ! ! R14 R(8,11) 1.5242 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0893 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0908 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4226 -DE/DX = 0.0001 ! ! R19 R(16,17) 0.9631 -DE/DX = 0.0 ! ! R20 R(19,20) 1.3953 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0441 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3892 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4212 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.083 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.5968 -DE/DX = 0.0 ! ! A6 A(4,1,5) 111.271 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.7681 -DE/DX = 0.0 ! ! A8 A(1,5,7) 118.307 -DE/DX = 0.0 ! ! A9 A(1,5,15) 117.5256 -DE/DX = 0.0 ! ! A10 A(6,5,7) 87.7178 -DE/DX = 0.0 ! ! A11 A(6,5,15) 113.2178 -DE/DX = 0.0 ! ! A12 A(7,5,15) 107.6192 -DE/DX = 0.0 ! ! A13 A(5,6,20) 132.5911 -DE/DX = 0.0 ! ! A14 A(5,7,8) 116.682 -DE/DX = 0.0 ! ! A15 A(5,7,18) 107.1468 -DE/DX = 0.0 ! ! A16 A(5,7,19) 102.1003 -DE/DX = 0.0 ! ! A17 A(8,7,18) 111.005 -DE/DX = 0.0 ! ! A18 A(8,7,19) 109.7051 -DE/DX = 0.0 ! ! A19 A(18,7,19) 109.7471 -DE/DX = 0.0 ! ! A20 A(7,8,9) 107.4532 -DE/DX = 0.0 ! ! A21 A(7,8,10) 109.0132 -DE/DX = 0.0 ! ! A22 A(7,8,11) 112.6424 -DE/DX = 0.0 ! ! A23 A(9,8,10) 107.1167 -DE/DX = 0.0 ! ! A24 A(9,8,11) 110.1422 -DE/DX = 0.0 ! ! A25 A(10,8,11) 110.2823 -DE/DX = 0.0 ! ! A26 A(8,11,12) 110.9856 -DE/DX = 0.0 ! ! A27 A(8,11,13) 110.7255 -DE/DX = 0.0 ! ! A28 A(8,11,14) 110.9207 -DE/DX = 0.0 ! ! A29 A(12,11,13) 108.1907 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.9539 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.9433 -DE/DX = 0.0 ! ! A32 A(5,15,16) 111.0242 -DE/DX = 0.0 ! ! A33 A(15,16,17) 100.5361 -DE/DX = 0.0 ! ! A34 A(7,19,20) 104.047 -DE/DX = 0.0 ! ! A35 A(6,20,19) 93.212 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -171.9011 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) -74.1281 -DE/DX = 0.0 ! ! D3 D(2,1,5,15) 57.8132 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) -52.3873 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) 45.3858 -DE/DX = 0.0 ! ! D6 D(3,1,5,15) 177.3271 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) 67.6892 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 165.4623 -DE/DX = 0.0 ! ! D9 D(4,1,5,15) -62.5964 -DE/DX = 0.0 ! ! D10 D(1,5,6,20) 105.9147 -DE/DX = 0.0 ! ! D11 D(7,5,6,20) -13.2735 -DE/DX = 0.0 ! ! D12 D(15,5,6,20) -121.4852 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) 42.5289 -DE/DX = 0.0 ! ! D14 D(1,5,7,18) 167.6204 -DE/DX = 0.0 ! ! D15 D(1,5,7,19) -77.0538 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) 152.6657 -DE/DX = 0.0 ! ! D17 D(6,5,7,18) -82.2428 -DE/DX = 0.0 ! ! D18 D(6,5,7,19) 33.0831 -DE/DX = 0.0 ! ! D19 D(15,5,7,8) -93.6747 -DE/DX = 0.0 ! ! D20 D(15,5,7,18) 31.4169 -DE/DX = 0.0 ! ! D21 D(15,5,7,19) 146.7427 -DE/DX = 0.0 ! ! D22 D(1,5,15,16) 38.4333 -DE/DX = 0.0 ! ! D23 D(6,5,15,16) -89.7609 -DE/DX = 0.0 ! ! D24 D(7,5,15,16) 175.0311 -DE/DX = 0.0 ! ! D25 D(5,6,20,19) -13.4613 -DE/DX = 0.0 ! ! D26 D(5,7,8,9) 54.7856 -DE/DX = 0.0 ! ! D27 D(5,7,8,10) -60.9783 -DE/DX = 0.0 ! ! D28 D(5,7,8,11) 176.2696 -DE/DX = 0.0 ! ! D29 D(18,7,8,9) -68.3352 -DE/DX = 0.0 ! ! D30 D(18,7,8,10) 175.9009 -DE/DX = 0.0 ! ! D31 D(18,7,8,11) 53.1488 -DE/DX = 0.0 ! ! D32 D(19,7,8,9) 170.2018 -DE/DX = 0.0 ! ! D33 D(19,7,8,10) 54.4378 -DE/DX = 0.0 ! ! D34 D(19,7,8,11) -68.3142 -DE/DX = 0.0 ! ! D35 D(5,7,19,20) -46.7613 -DE/DX = 0.0 ! ! D36 D(8,7,19,20) -171.1351 -DE/DX = 0.0 ! ! D37 D(18,7,19,20) 66.6494 -DE/DX = 0.0 ! ! D38 D(7,8,11,12) 61.0329 -DE/DX = 0.0 ! ! D39 D(7,8,11,13) -178.7931 -DE/DX = 0.0 ! ! D40 D(7,8,11,14) -58.9727 -DE/DX = 0.0 ! ! D41 D(9,8,11,12) -179.024 -DE/DX = 0.0 ! ! D42 D(9,8,11,13) -58.85 -DE/DX = 0.0 ! ! D43 D(9,8,11,14) 60.9704 -DE/DX = 0.0 ! ! D44 D(10,8,11,12) -61.0051 -DE/DX = 0.0 ! ! D45 D(10,8,11,13) 59.169 -DE/DX = 0.0 ! ! D46 D(10,8,11,14) 178.9894 -DE/DX = 0.0 ! ! D47 D(5,15,16,17) 116.4649 -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 11 11:32:26 2017.