Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3132. 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: EM64W-G09RevD.01 13-Apr-2013 25-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\dy815\Desktop\TRANSTION STATE\practice\NEW Exercise 2\ EXO\ts2-b3lyp(frequency).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity gfprint integral=grid=ultrafin e pop=full ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.19459 -1.36456 0.07803 C -1.19358 1.36453 0.07845 C 0.7586 -0.69441 -0.97128 H 0.50626 -1.34417 -1.79265 C 0.75854 0.69479 -0.97077 H 0.50636 1.34507 -1.79178 H -1.08783 2.44468 -0.0119 H -1.08951 -2.44473 -0.01278 C -0.79215 0.77872 1.41684 H 0.1813 1.18289 1.71565 H -1.50742 1.14155 2.16804 C -0.79247 -0.77947 1.41652 H 0.18092 -1.18418 1.71479 H -1.50758 -1.1423 2.16788 C -2.10945 0.70434 -0.72653 H -2.64889 1.24515 -1.50172 C -2.10991 -0.70343 -0.72677 H -2.64975 -1.24361 -1.50213 O 1.81593 -1.14799 -0.18614 O 1.81581 1.14788 -0.18519 C 2.40413 -0.00026 0.41866 H 2.19997 -0.00075 1.49818 H 3.48753 -0.00014 0.24021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.194593 -1.364555 0.078028 2 6 0 -1.193580 1.364527 0.078448 3 6 0 0.758604 -0.694411 -0.971284 4 1 0 0.506263 -1.344168 -1.792653 5 6 0 0.758538 0.694786 -0.970774 6 1 0 0.506360 1.345068 -1.791780 7 1 0 -1.087829 2.444680 -0.011903 8 1 0 -1.089507 -2.444732 -0.012784 9 6 0 -0.792147 0.778721 1.416839 10 1 0 0.181296 1.182891 1.715650 11 1 0 -1.507416 1.141546 2.168039 12 6 0 -0.792472 -0.779469 1.416521 13 1 0 0.180915 -1.184178 1.714790 14 1 0 -1.507580 -1.142298 2.167876 15 6 0 -2.109447 0.704339 -0.726528 16 1 0 -2.648892 1.245147 -1.501719 17 6 0 -2.109911 -0.703432 -0.726772 18 1 0 -2.649748 -1.243614 -1.502127 19 8 0 1.815934 -1.147987 -0.186143 20 8 0 1.815805 1.147875 -0.185185 21 6 0 2.404128 -0.000263 0.418663 22 1 0 2.199970 -0.000754 1.498179 23 1 0 3.487528 -0.000142 0.240214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.729082 0.000000 3 C 2.316274 3.025258 0.000000 4 H 2.528394 3.705066 1.077268 0.000000 5 C 3.025821 2.315207 1.389197 2.212795 0.000000 6 H 3.705601 2.527435 2.212762 2.689236 1.077270 7 H 3.811792 1.089072 3.766115 4.479684 2.718572 8 H 1.089069 3.811772 2.719901 2.631664 3.766907 9 C 2.558908 1.515126 3.205944 4.061202 2.848221 10 H 3.326313 2.145625 3.328237 4.335876 2.790758 11 H 3.278193 2.124760 4.284966 5.091243 3.896959 12 C 1.515121 2.558915 2.848629 3.507762 3.205969 13 H 2.145588 3.326071 2.790805 3.526132 3.328124 14 H 2.124811 3.278487 3.897502 4.447708 4.285008 15 C 2.400956 1.386595 3.200332 3.489261 2.878382 16 H 3.379516 2.151537 3.956548 4.091967 3.492188 17 C 1.386576 2.400937 2.878931 2.896724 3.200398 18 H 2.151509 3.379503 3.492890 3.170950 3.956785 19 O 3.029845 3.929365 1.392883 2.081970 2.264850 20 O 3.929896 3.028669 2.264872 3.241779 1.392930 21 C 3.863692 3.862888 2.263083 3.209033 2.263094 22 H 3.924263 3.923749 2.942268 3.937382 2.942317 23 H 4.879568 4.878654 3.065414 3.850571 3.065421 6 7 8 9 10 6 H 0.000000 7 H 2.630313 0.000000 8 H 4.480424 4.889412 0.000000 9 C 3.507436 2.214532 3.538770 0.000000 10 H 3.526192 2.487414 4.214507 1.095551 0.000000 11 H 4.447121 2.574171 4.218060 1.098887 1.748746 12 C 4.061258 3.538752 2.214553 1.558190 2.211009 13 H 4.335785 4.214237 2.487465 2.211017 2.367069 14 H 5.091348 4.218298 2.574179 2.183166 2.909178 15 C 2.896160 2.140836 3.386201 2.516910 3.382418 16 H 3.170132 2.468876 4.273619 3.490421 4.285476 17 C 3.489336 3.386192 2.140824 2.920333 3.843601 18 H 4.092211 4.273625 2.468842 4.007603 4.925122 19 O 3.241663 4.622711 3.186407 3.617159 3.423719 20 O 2.081989 3.184779 4.623568 3.082883 2.507194 21 C 3.208971 4.284495 4.285681 3.437927 2.832492 22 H 3.937433 4.366935 4.367688 3.093051 2.350182 23 H 3.850448 5.193709 5.195121 4.506295 3.808891 11 12 13 14 15 11 H 0.000000 12 C 2.183168 0.000000 13 H 2.909448 1.095553 0.000000 14 H 2.283844 1.098890 1.748730 0.000000 15 C 2.988663 2.920406 3.843473 3.485669 0.000000 16 H 3.844584 4.007679 4.924973 4.524203 1.088299 17 C 3.485237 2.516969 3.382340 2.989046 1.407771 18 H 4.523719 3.490474 4.285410 3.844962 2.165179 19 O 4.672129 3.083524 2.507617 4.072737 4.373985 20 O 4.072039 3.617074 3.423630 4.671903 3.987152 21 C 4.434436 3.438188 2.832715 4.434574 4.709595 22 H 3.936785 3.093182 2.350318 3.936692 4.900771 23 H 5.474434 4.506601 3.809200 5.474624 5.723374 16 17 18 19 20 16 H 0.000000 17 C 2.165180 0.000000 18 H 2.488761 1.088300 0.000000 19 O 5.233785 3.987752 4.656530 0.000000 20 O 4.655775 4.374003 5.233997 2.295862 0.000000 21 C 5.547245 4.709885 5.547704 1.424441 1.424422 22 H 5.836362 4.900943 5.836634 2.073781 2.073800 23 H 6.499287 5.723723 6.499856 2.072090 2.072092 21 22 23 21 C 0.000000 22 H 1.098652 0.000000 23 H 1.097998 1.800078 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -1.194593 -1.364555 0.078028 2 6 0 -1.193580 1.364527 0.078448 3 6 0 0.758604 -0.694411 -0.971284 4 1 0 0.506263 -1.344168 -1.792653 5 6 0 0.758538 0.694786 -0.970774 6 1 0 0.506360 1.345068 -1.791780 7 1 0 -1.087829 2.444680 -0.011903 8 1 0 -1.089507 -2.444732 -0.012784 9 6 0 -0.792147 0.778721 1.416839 10 1 0 0.181296 1.182891 1.715650 11 1 0 -1.507416 1.141546 2.168039 12 6 0 -0.792472 -0.779469 1.416521 13 1 0 0.180915 -1.184178 1.714790 14 1 0 -1.507580 -1.142298 2.167876 15 6 0 -2.109447 0.704339 -0.726528 16 1 0 -2.648892 1.245147 -1.501719 17 6 0 -2.109911 -0.703432 -0.726772 18 1 0 -2.649748 -1.243614 -1.502127 19 8 0 1.815934 -1.147987 -0.186143 20 8 0 1.815805 1.147875 -0.185185 21 6 0 2.404128 -0.000263 0.418663 22 1 0 2.199970 -0.000754 1.498179 23 1 0 3.487528 -0.000142 0.240214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100527 1.0127233 0.9486623 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -2.257453590601 -2.578635283435 0.147451458515 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -2.257453590601 -2.578635283435 0.147451458515 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.257453590601 -2.578635283435 0.147451458515 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -2.257453590601 -2.578635283435 0.147451458515 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.255538968627 2.578582290630 0.148245143491 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -2.255538968627 2.578582290630 0.148245143491 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -2.255538968627 2.578582290630 0.148245143491 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.255538968627 2.578582290630 0.148245143491 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 1.433553903859 -1.312246889591 -1.835460849435 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 1.433553903859 -1.312246889591 -1.835460849435 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 1.433553903859 -1.312246889591 -1.835460849435 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 1.433553903859 -1.312246889591 -1.835460849435 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 13 S 3 bf 46 - 46 0.956698443335 -2.540109642058 -3.387623313478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 14 S 1 bf 47 - 47 0.956698443335 -2.540109642058 -3.387623313478 0.1612777588D+00 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 48 - 48 1.433429349611 1.312954985044 -1.834497089108 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 16 SP 3 bf 49 - 52 1.433429349611 1.312954985044 -1.834497089108 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 17 SP 1 bf 53 - 56 1.433429349611 1.312954985044 -1.834497089108 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 57 - 62 1.433429349611 1.312954985044 -1.834497089108 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 0.956882071362 2.541809904627 -3.385973582564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 0.956882071362 2.541809904627 -3.385973582564 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -2.055698409973 4.619775629481 -0.022493502342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -2.055698409973 4.619775629481 -0.022493502342 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -2.058869960579 -4.619874001161 -0.024158351065 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -2.058869960579 -4.619874001161 -0.024158351065 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -1.496940608631 1.471569335176 2.677437592210 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -1.496940608631 1.471569335176 2.677437592210 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -1.496940608631 1.471569335176 2.677437592210 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -1.496940608631 1.471569335176 2.677437592210 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 0.342600116127 2.235339828809 3.242108547703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 0.342600116127 2.235339828809 3.242108547703 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.848603086181 2.157209305673 4.096999863233 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.848603086181 2.157209305673 4.096999863233 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -1.497554957699 -1.472983027786 2.676836659300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -1.497554957699 -1.472983027786 2.676836659300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -1.497554957699 -1.472983027786 2.676836659300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -1.497554957699 -1.472983027786 2.676836659300 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 0.341879844764 -2.237772318788 3.240483383229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 0.341879844764 -2.237772318788 3.240483383229 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -2.848913276928 -2.158630384541 4.096691837874 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -2.848913276928 -2.158630384541 4.096691837874 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -3.986276852460 1.331007884958 -1.372939040055 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 -3.986276852460 1.331007884958 -1.372939040055 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 -3.986276852460 1.331007884958 -1.372939040055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -3.986276852460 1.331007884958 -1.372939040055 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 45 S 3 bf 122 - 122 -5.005680100938 2.352986960543 -2.837837730733 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 46 S 1 bf 123 - 123 -5.005680100938 2.352986960543 -2.837837730733 0.1612777588D+00 0.1000000000D+01 Atom C17 Shell 47 S 6 bf 124 - 124 -3.987153855304 -1.329293762804 -1.373400133231 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 48 SP 3 bf 125 - 128 -3.987153855304 -1.329293762804 -1.373400133231 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 49 SP 1 bf 129 - 132 -3.987153855304 -1.329293762804 -1.373400133231 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 50 D 1 bf 133 - 138 -3.987153855304 -1.329293762804 -1.373400133231 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.007298006903 -2.350089739560 -2.838608738995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.007298006903 -2.350089739560 -2.838608738995 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.431617981196 -2.169381437661 -0.351759383735 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.431617981196 -2.169381437661 -0.351759383735 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.431617981196 -2.169381437661 -0.351759383735 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.431617981196 -2.169381437661 -0.351759383735 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.431374483637 2.169168981254 -0.349949026100 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.431374483637 2.169168981254 -0.349949026100 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.431374483637 2.169168981254 -0.349949026100 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.431374483637 2.169168981254 -0.349949026100 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.543143692734 -0.000497472516 0.791158319791 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.543143692734 -0.000497472516 0.791158319791 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.543143692734 -0.000497472516 0.791158319791 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.543143692734 -0.000497472516 0.791158319791 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 4.157340984837 -0.001425303405 2.831147915859 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 4.157340984837 -0.001425303405 2.831147915859 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 6.590472985117 -0.000268946421 0.453938581103 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 6.590472985117 -0.000268946421 0.453938581103 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5298688704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488668982 A.U. after 15 cycles NFock= 15 Conv=0.76D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.78D+02 8.74D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.79D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.04D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 5 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.93D-13 9.73D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.52D-16 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 405 with 72 vectors. Isotropic polarizability for W= 0.000000 101.28 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: 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17684 -19.17682 -10.29229 -10.23859 -10.23801 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18037 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10717 -1.01319 -0.82908 -0.76591 Alpha occ. eigenvalues -- -0.73369 -0.72868 -0.64376 -0.61453 -0.60399 Alpha occ. eigenvalues -- -0.58467 -0.53237 -0.51154 -0.49418 -0.47019 Alpha occ. eigenvalues -- -0.44671 -0.44355 -0.44105 -0.40558 -0.39791 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37328 -0.35526 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28626 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00699 0.01019 0.08379 0.11233 0.11913 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14424 0.14526 Alpha virt. eigenvalues -- 0.16394 0.17144 0.17765 0.19270 0.19777 Alpha virt. eigenvalues -- 0.20300 0.22888 0.23612 0.24272 0.24911 Alpha virt. eigenvalues -- 0.30438 0.31363 0.32662 0.37014 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47798 0.49140 0.50830 0.52317 Alpha virt. eigenvalues -- 0.54654 0.54787 0.54867 0.56890 0.57934 Alpha virt. eigenvalues -- 0.60744 0.61335 0.61823 0.63630 0.66308 Alpha virt. eigenvalues -- 0.67863 0.71283 0.72293 0.74094 0.75189 Alpha virt. eigenvalues -- 0.77536 0.79575 0.79877 0.81071 0.82847 Alpha virt. eigenvalues -- 0.84211 0.85443 0.86451 0.88060 0.88445 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91385 0.93717 Alpha virt. eigenvalues -- 0.94030 0.95123 1.00792 1.01439 1.02296 Alpha virt. eigenvalues -- 1.02725 1.09209 1.09920 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15186 1.18945 1.20405 1.25126 1.26439 Alpha virt. eigenvalues -- 1.36726 1.37044 1.39832 1.42706 1.43214 Alpha virt. eigenvalues -- 1.43857 1.47572 1.49204 1.52643 1.58527 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72044 1.72342 1.75844 Alpha virt. eigenvalues -- 1.77089 1.79420 1.86001 1.87778 1.88534 Alpha virt. eigenvalues -- 1.90840 1.93560 1.95824 1.97651 1.97837 Alpha virt. eigenvalues -- 1.98101 2.00053 2.01937 2.04161 2.08890 Alpha virt. eigenvalues -- 2.12020 2.14083 2.16022 2.23012 2.25486 Alpha virt. eigenvalues -- 2.26202 2.27988 2.29194 2.30959 2.31855 Alpha virt. eigenvalues -- 2.37116 2.40150 2.43437 2.44809 2.45145 Alpha virt. eigenvalues -- 2.48407 2.52226 2.54537 2.59892 2.62741 Alpha virt. eigenvalues -- 2.64517 2.67568 2.69296 2.69442 2.73615 Alpha virt. eigenvalues -- 2.76592 2.80389 2.86687 2.87994 2.94457 Alpha virt. eigenvalues -- 3.10578 3.13120 4.00624 4.10575 4.12765 Alpha virt. eigenvalues -- 4.25200 4.26810 4.36206 4.37015 4.44857 Alpha virt. eigenvalues -- 4.48933 4.64963 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17684 -19.17682 -10.29229 -10.23859 -10.23801 1 1 C 1S -0.00002 0.00000 0.00004 -0.00010 -0.00023 2 2S -0.00015 0.00001 0.00012 -0.00040 -0.00085 3 2PX 0.00001 0.00002 0.00003 -0.00010 -0.00008 4 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 5 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 6 3S 0.00112 -0.00026 -0.00079 0.00146 0.00370 7 3PX -0.00007 -0.00011 -0.00019 0.00090 0.00076 8 3PY 0.00046 -0.00017 -0.00067 0.00036 0.00137 9 3PZ -0.00013 -0.00020 -0.00037 0.00000 -0.00002 10 4XX 0.00003 0.00001 0.00004 -0.00005 -0.00013 11 4YY -0.00002 0.00000 0.00004 -0.00020 -0.00028 12 4ZZ -0.00001 0.00001 0.00003 -0.00012 -0.00020 13 4XY -0.00001 -0.00001 -0.00002 0.00007 0.00010 14 4XZ 0.00001 -0.00001 -0.00003 -0.00009 -0.00012 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 16 2 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00022 17 2S 0.00005 -0.00014 0.00012 -0.00041 0.00085 18 2PX 0.00001 0.00002 0.00003 -0.00010 0.00008 19 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 20 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 21 3S -0.00055 0.00101 -0.00080 0.00151 -0.00368 22 3PX -0.00009 -0.00009 -0.00019 0.00091 -0.00075 23 3PY 0.00028 -0.00040 0.00067 -0.00038 0.00137 24 3PZ -0.00015 -0.00018 -0.00037 0.00000 0.00002 25 4XX 0.00000 0.00003 0.00004 -0.00005 0.00013 26 4YY 0.00000 -0.00002 0.00004 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-0.00012 47 2S 0.00002 0.00012 0.00039 0.00139 0.00071 48 5 C 1S -0.00001 0.00001 -0.00012 0.70612 -0.69826 49 2S 0.00002 0.00031 -0.00038 0.03481 -0.03540 50 2PX -0.00008 0.00025 0.00006 0.00041 -0.00036 51 2PY 0.00000 0.00015 0.00014 0.00024 0.00010 52 2PZ -0.00006 0.00020 0.00002 0.00061 -0.00066 53 3S 0.00057 -0.00218 0.00089 -0.00727 0.01895 54 3PX 0.00053 -0.00097 0.00066 0.00005 0.00024 55 3PY 0.00003 -0.00064 -0.00057 -0.00044 -0.00481 56 3PZ 0.00054 -0.00080 0.00080 -0.00082 0.00264 57 4XX -0.00005 0.00011 0.00007 -0.00643 0.00608 58 4YY -0.00012 0.00009 -0.00003 -0.00648 0.00586 59 4ZZ -0.00004 0.00005 -0.00003 -0.00638 0.00601 60 4XY 0.00001 0.00008 -0.00004 0.00009 0.00002 61 4XZ -0.00002 0.00007 0.00018 0.00019 -0.00019 62 4YZ 0.00002 0.00007 0.00000 -0.00007 0.00001 63 6 H 1S 0.00004 0.00011 0.00006 -0.00026 0.00012 64 2S 0.00011 0.00005 0.00039 0.00140 -0.00069 65 7 H 1S 0.00000 -0.00001 -0.00002 -0.00006 0.00005 66 2S -0.00006 0.00008 -0.00025 -0.00007 -0.00001 67 8 H 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0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 22 H 1S 0.04348 0.00168 0.00000 0.04186 -0.00142 187 2S 0.03017 0.00184 0.00000 0.02576 -0.00569 188 23 H 1S 0.03985 0.04872 0.00000 0.00026 0.00896 189 2S 0.02109 0.04010 0.00000 -0.00020 0.00902 181 182 183 184 185 181 4YY 0.00343 182 4ZZ -0.00046 0.00350 183 4XY 0.00000 0.00000 0.00248 184 4XZ 0.00000 0.00000 0.00000 0.00106 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00274 186 22 H 1S -0.00145 0.00894 0.00000 0.00061 0.00000 187 2S -0.00314 0.01031 0.00000 0.00010 0.00000 188 23 H 1S -0.00137 -0.00146 0.00000 0.00049 0.00000 189 2S -0.00240 -0.00536 0.00000 0.00008 0.00000 186 187 188 189 186 22 H 1S 0.22401 187 2S 0.12138 0.19876 188 23 H 1S -0.00073 -0.01284 0.22350 189 2S -0.01185 -0.04733 0.11454 0.16574 Gross orbital populations: 1 1 1 C 1S 1.99262 2 2S 0.70384 3 2PX 0.61233 4 2PY 0.72538 5 2PZ 0.68244 6 3S 0.59613 7 3PX 0.32773 8 3PY 0.24306 9 3PZ 0.25795 10 4XX -0.01516 11 4YY 0.01157 12 4ZZ -0.00535 13 4XY 0.00395 14 4XZ 0.00661 15 4YZ 0.00631 16 2 C 1S 1.99262 17 2S 0.70383 18 2PX 0.61239 19 2PY 0.72532 20 2PZ 0.68244 21 3S 0.59622 22 3PX 0.32762 23 3PY 0.24314 24 3PZ 0.25796 25 4XX -0.01514 26 4YY 0.01156 27 4ZZ -0.00535 28 4XY 0.00395 29 4XZ 0.00662 30 4YZ 0.00631 31 3 C 1S 1.99219 32 2S 0.70395 33 2PX 0.59319 34 2PY 0.75706 35 2PZ 0.65432 36 3S 0.49494 37 3PX 0.25390 38 3PY 0.17397 39 3PZ 0.26759 40 4XX -0.00743 41 4YY 0.00526 42 4ZZ -0.00002 43 4XY 0.01112 44 4XZ 0.01090 45 4YZ 0.01425 46 4 H 1S 0.52970 47 2S 0.30215 48 5 C 1S 1.99219 49 2S 0.70393 50 2PX 0.59317 51 2PY 0.75713 52 2PZ 0.65426 53 3S 0.49500 54 3PX 0.25388 55 3PY 0.17400 56 3PZ 0.26761 57 4XX -0.00743 58 4YY 0.00527 59 4ZZ -0.00003 60 4XY 0.01112 61 4XZ 0.01091 62 4YZ 0.01425 63 6 H 1S 0.52971 64 2S 0.30212 65 7 H 1S 0.53359 66 2S 0.34360 67 8 H 1S 0.53358 68 2S 0.34362 69 9 C 1S 1.99220 70 2S 0.68132 71 2PX 0.72500 72 2PY 0.68459 73 2PZ 0.69614 74 3S 0.58935 75 3PX 0.33284 76 3PY 0.27008 77 3PZ 0.28727 78 4XX 0.00505 79 4YY -0.00217 80 4ZZ -0.00062 81 4XY 0.00716 82 4XZ 0.00969 83 4YZ 0.00762 84 10 H 1S 0.53199 85 2S 0.32147 86 11 H 1S 0.52953 87 2S 0.32409 88 12 C 1S 1.99220 89 2S 0.68132 90 2PX 0.72498 91 2PY 0.68460 92 2PZ 0.69614 93 3S 0.58936 94 3PX 0.33283 95 3PY 0.27011 96 3PZ 0.28728 97 4XX 0.00504 98 4YY -0.00217 99 4ZZ -0.00062 100 4XY 0.00717 101 4XZ 0.00968 102 4YZ 0.00762 103 13 H 1S 0.53199 104 2S 0.32147 105 14 H 1S 0.52953 106 2S 0.32409 107 15 C 1S 1.99191 108 2S 0.70500 109 2PX 0.64897 110 2PY 0.74793 111 2PZ 0.68317 112 3S 0.50002 113 3PX 0.32193 114 3PY 0.20206 115 3PZ 0.30109 116 4XX -0.01176 117 4YY 0.00155 118 4ZZ -0.00528 119 4XY 0.00869 120 4XZ 0.00540 121 4YZ 0.00997 122 16 H 1S 0.53307 123 2S 0.35111 124 17 C 1S 1.99191 125 2S 0.70502 126 2PX 0.64893 127 2PY 0.74796 128 2PZ 0.68315 129 3S 0.50002 130 3PX 0.32202 131 3PY 0.20200 132 3PZ 0.30109 133 4XX -0.01176 134 4YY 0.00154 135 4ZZ -0.00527 136 4XY 0.00869 137 4XZ 0.00540 138 4YZ 0.00997 139 18 H 1S 0.53307 140 2S 0.35110 141 19 O 1S 1.99234 142 2S 0.89932 143 2PX 0.93697 144 2PY 0.96360 145 2PZ 1.01231 146 3S 1.00625 147 3PX 0.52123 148 3PY 0.55963 149 3PZ 0.56874 150 4XX 0.00128 151 4YY -0.00122 152 4ZZ -0.00484 153 4XY 0.00766 154 4XZ 0.00371 155 4YZ 0.00696 156 20 O 1S 1.99234 157 2S 0.89931 158 2PX 0.93699 159 2PY 0.96351 160 2PZ 1.01239 161 3S 1.00626 162 3PX 0.52124 163 3PY 0.55956 164 3PZ 0.56882 165 4XX 0.00128 166 4YY -0.00121 167 4ZZ -0.00484 168 4XY 0.00765 169 4XZ 0.00371 170 4YZ 0.00695 171 21 C 1S 1.99193 172 2S 0.70992 173 2PX 0.73001 174 2PY 0.53059 175 2PZ 0.72494 176 3S 0.45532 177 3PX 0.24764 178 3PY 0.09849 179 3PZ 0.23701 180 4XX 0.01406 181 4YY 0.00335 182 4ZZ 0.01373 183 4XY 0.01768 184 4XZ 0.00681 185 4YZ 0.01937 186 22 H 1S 0.54161 187 2S 0.31783 188 23 H 1S 0.54013 189 2S 0.30934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999148 -0.022711 0.109570 -0.018591 -0.006313 0.001041 2 C -0.022711 4.999322 -0.006330 0.001040 0.109653 -0.018643 3 C 0.109570 -0.006330 4.923635 0.381022 0.490271 -0.042177 4 H -0.018591 0.001040 0.381022 0.540675 -0.042181 -0.000191 5 C -0.006313 0.109653 0.490271 -0.042181 4.923767 0.381038 6 H 0.001041 -0.018643 -0.042177 -0.000191 0.381038 0.540706 7 H 0.000137 0.361912 0.001101 -0.000034 -0.008912 -0.000383 8 H 0.361915 0.000137 -0.008886 -0.000377 0.001097 -0.000033 9 C -0.033025 0.374468 -0.014425 0.000286 -0.004136 0.000462 10 H 0.001390 -0.033811 0.000553 -0.000050 -0.010504 0.000522 11 H 0.002382 -0.039435 0.000341 0.000003 0.002065 -0.000059 12 C 0.374481 -0.033017 -0.004097 0.000459 -0.014409 0.000285 13 H -0.033814 0.001387 -0.010509 0.000522 0.000552 -0.000050 14 H -0.039434 0.002386 0.002062 -0.000059 0.000341 0.000003 15 C -0.043949 0.553403 -0.022843 0.002107 -0.016933 -0.004218 16 H 0.006077 -0.052129 -0.000075 0.000020 0.000631 0.000298 17 C 0.553521 -0.043935 -0.016845 -0.004207 -0.022818 0.002104 18 H -0.052125 0.006077 0.000631 0.000297 -0.000074 0.000020 19 O -0.010782 -0.000388 0.230680 -0.036732 -0.039183 0.002500 20 O -0.000388 -0.010803 -0.039174 0.002501 0.230614 -0.036732 21 C 0.000261 0.000260 -0.058182 0.005650 -0.058170 0.005649 22 H 0.000714 0.000715 0.004886 -0.000394 0.004891 -0.000394 23 H -0.000074 -0.000074 0.003984 0.000081 0.003981 0.000081 7 8 9 10 11 12 1 C 0.000137 0.361915 -0.033025 0.001390 0.002382 0.374481 2 C 0.361912 0.000137 0.374468 -0.033811 -0.039435 -0.033017 3 C 0.001101 -0.008886 -0.014425 0.000553 0.000341 -0.004097 4 H -0.000034 -0.000377 0.000286 -0.000050 0.000003 0.000459 5 C -0.008912 0.001097 -0.004136 -0.010504 0.002065 -0.014409 6 H -0.000383 -0.000033 0.000462 0.000522 -0.000059 0.000285 7 H 0.613631 -0.000004 -0.051198 -0.000666 -0.000656 0.005215 8 H -0.000004 0.613631 0.005214 -0.000156 -0.000112 -0.051202 9 C -0.051198 0.005214 5.060611 0.352746 0.375820 0.333670 10 H -0.000666 -0.000156 0.352746 0.605921 -0.042561 -0.027677 11 H -0.000656 -0.000112 0.375820 -0.042561 0.602079 -0.034056 12 C 0.005215 -0.051202 0.333670 -0.027677 -0.034056 5.060593 13 H -0.000156 -0.000666 -0.027672 -0.012411 0.004405 0.352742 14 H -0.000112 -0.000656 -0.034063 0.004404 -0.012447 0.375819 15 C -0.042418 0.007378 -0.023514 0.003494 -0.005866 -0.031234 16 H -0.007995 -0.000145 0.005698 -0.000199 -0.000050 -0.000156 17 C 0.007380 -0.042415 -0.031230 0.001073 0.001689 -0.023523 18 H -0.000145 -0.007995 -0.000156 0.000017 -0.000001 0.005699 19 O -0.000011 0.000522 0.000321 0.000123 -0.000028 -0.004496 20 O 0.000525 -0.000011 -0.004503 0.013084 0.000029 0.000320 21 C -0.000038 -0.000038 -0.000448 -0.000293 -0.000014 -0.000448 22 H 0.000009 0.000009 0.000522 -0.001802 0.000088 0.000524 23 H 0.000000 0.000000 0.000066 0.000259 -0.000002 0.000065 13 14 15 16 17 18 1 C -0.033814 -0.039434 -0.043949 0.006077 0.553521 -0.052125 2 C 0.001387 0.002386 0.553403 -0.052129 -0.043935 0.006077 3 C -0.010509 0.002062 -0.022843 -0.000075 -0.016845 0.000631 4 H 0.000522 -0.000059 0.002107 0.000020 -0.004207 0.000297 5 C 0.000552 0.000341 -0.016933 0.000631 -0.022818 -0.000074 6 H -0.000050 0.000003 -0.004218 0.000298 0.002104 0.000020 7 H -0.000156 -0.000112 -0.042418 -0.007995 0.007380 -0.000145 8 H -0.000666 -0.000656 0.007378 -0.000145 -0.042415 -0.007995 9 C -0.027672 -0.034063 -0.023514 0.005698 -0.031230 -0.000156 10 H -0.012411 0.004404 0.003494 -0.000199 0.001073 0.000017 11 H 0.004405 -0.012447 -0.005866 -0.000050 0.001689 -0.000001 12 C 0.352742 0.375819 -0.031234 -0.000156 -0.023523 0.005699 13 H 0.605955 -0.042574 0.001074 0.000017 0.003490 -0.000199 14 H -0.042574 0.602102 0.001686 -0.000001 -0.005860 -0.000050 15 C 0.001074 0.001686 4.906342 0.367133 0.509886 -0.051754 16 H 0.000017 -0.000001 0.367133 0.624221 -0.051748 -0.007408 17 C 0.003490 -0.005860 0.509886 -0.051748 4.906107 0.367127 18 H -0.000199 -0.000050 -0.051754 -0.007408 0.367127 0.624220 19 O 0.013079 0.000029 0.000474 0.000001 0.000578 -0.000014 20 O 0.000124 -0.000028 0.000581 -0.000014 0.000474 0.000001 21 C -0.000292 -0.000014 -0.000126 0.000000 -0.000126 0.000000 22 H -0.001805 0.000088 -0.000062 0.000000 -0.000061 0.000000 23 H 0.000259 -0.000002 0.000006 0.000000 0.000006 0.000000 19 20 21 22 23 1 C -0.010782 -0.000388 0.000261 0.000714 -0.000074 2 C -0.000388 -0.010803 0.000260 0.000715 -0.000074 3 C 0.230680 -0.039174 -0.058182 0.004886 0.003984 4 H -0.036732 0.002501 0.005650 -0.000394 0.000081 5 C -0.039183 0.230614 -0.058170 0.004891 0.003981 6 H 0.002500 -0.036732 0.005649 -0.000394 0.000081 7 H -0.000011 0.000525 -0.000038 0.000009 0.000000 8 H 0.000522 -0.000011 -0.000038 0.000009 0.000000 9 C 0.000321 -0.004503 -0.000448 0.000522 0.000066 10 H 0.000123 0.013084 -0.000293 -0.001802 0.000259 11 H -0.000028 0.000029 -0.000014 0.000088 -0.000002 12 C -0.004496 0.000320 -0.000448 0.000524 0.000065 13 H 0.013079 0.000124 -0.000292 -0.001805 0.000259 14 H 0.000029 -0.000028 -0.000014 0.000088 -0.000002 15 C 0.000474 0.000581 -0.000126 -0.000062 0.000006 16 H 0.000001 -0.000014 0.000000 0.000000 0.000000 17 C 0.000578 0.000474 -0.000126 -0.000061 0.000006 18 H -0.000014 0.000001 0.000000 0.000000 0.000000 19 O 8.190523 -0.042481 0.255652 -0.050942 -0.035476 20 O -0.042481 8.190622 0.255655 -0.050948 -0.035475 21 C 0.255652 0.255655 4.669056 0.360629 0.366222 22 H -0.050942 -0.050948 0.360629 0.665527 -0.072751 23 H -0.035476 -0.035475 0.366222 -0.072751 0.618315 Mulliken charges: 1 1 C -0.149430 2 C -0.149484 3 C 0.074806 4 H 0.168154 5 C 0.074733 6 H 0.168170 7 H 0.122818 8 H 0.122794 9 C -0.285514 10 H 0.146543 11 H 0.146385 12 C -0.285555 13 H 0.146541 14 H 0.146377 15 C -0.110647 16 H 0.115822 17 C -0.110664 18 H 0.115831 19 O -0.473949 20 O -0.473972 21 C 0.199155 22 H 0.140558 23 H 0.150529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026637 2 C -0.026665 3 C 0.242960 5 C 0.242903 9 C 0.007414 12 C 0.007363 15 C 0.005174 17 C 0.005166 19 O -0.473949 20 O -0.473972 21 C 0.490242 APT charges: 1 1 C 0.123410 2 C 0.123605 3 C 0.345854 4 H 0.008184 5 C 0.345528 6 H 0.008186 7 H -0.027071 8 H -0.027092 9 C 0.068935 10 H -0.021284 11 H -0.041885 12 C 0.068944 13 H -0.021298 14 H -0.041897 15 C -0.099373 16 H 0.001916 17 C -0.099017 18 H 0.001909 19 O -0.678605 20 O -0.678326 21 C 0.788418 22 H -0.070682 23 H -0.078358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096317 2 C 0.096534 3 C 0.354037 5 C 0.353715 9 C 0.005765 12 C 0.005749 15 C -0.097458 17 C -0.097108 19 O -0.678605 20 O -0.678326 21 C 0.639378 Electronic spatial extent (au): = 1462.8966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= 0.0002 Z= -0.2506 Tot= 0.3841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0619 YY= -66.2573 ZZ= -61.0974 XY= 0.0005 XZ= 2.5919 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5897 YY= -1.7851 ZZ= 3.3748 XY= 0.0005 XZ= 2.5919 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3323 YYY= 0.0042 ZZZ= -4.5897 XYY= -4.5852 XXY= -0.0054 XXZ= 2.3223 XZZ= 4.2928 YZZ= -0.0014 YYZ= -4.6302 XYZ= -0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.3765 YYYY= -454.0239 ZZZZ= -400.8057 XXXY= 0.0012 XXXZ= 25.2450 YYYX= 0.0078 YYYZ= -0.0047 ZZZX= -1.4216 ZZZY= 0.0097 XXYY= -270.3126 XXZZ= -230.4632 YYZZ= -137.0166 XXYZ= -0.0074 YYXZ= 2.4744 ZZXY= -0.0015 N-N= 6.505298688704D+02 E-N=-2.466028363627D+03 KE= 4.958567401713D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176839 29.026240 2 O -19.176823 29.026263 3 O -10.292293 15.888378 4 O -10.238594 15.880969 5 O -10.238012 15.892083 6 O -10.186435 15.889692 7 O -10.186411 15.884819 8 O -10.180371 15.882765 9 O -10.180195 15.889178 10 O -10.169365 15.876089 11 O -10.168862 15.885788 12 O -1.107166 2.296506 13 O -1.013192 2.785723 14 O -0.829081 1.400538 15 O -0.765909 1.721697 16 O -0.733693 1.473742 17 O -0.728678 1.513947 18 O -0.643758 1.895257 19 O -0.614528 1.756540 20 O -0.603990 1.457191 21 O -0.584674 1.408513 22 O -0.532372 1.336083 23 O -0.511539 1.178805 24 O -0.494176 0.996021 25 O -0.470194 1.352478 26 O -0.446712 1.573935 27 O -0.443548 1.142259 28 O -0.441047 1.574530 29 O -0.405581 1.357444 30 O -0.397907 1.212971 31 O -0.389634 1.719400 32 O -0.384144 1.292111 33 O -0.373284 1.574892 34 O -0.355257 2.366897 35 O -0.348815 1.413608 36 O -0.328579 1.796850 37 O -0.319425 1.470156 38 O -0.317079 1.391301 39 O -0.286261 1.368420 40 O -0.198004 1.279483 41 O -0.185596 1.798807 42 V -0.006993 1.479459 43 V 0.010190 1.673714 44 V 0.083785 0.940056 45 V 0.112325 0.984481 46 V 0.119127 1.769948 47 V 0.122472 1.842992 48 V 0.123160 1.000086 49 V 0.135170 1.073471 50 V 0.144243 1.535501 51 V 0.145256 1.041208 52 V 0.163940 1.653203 53 V 0.171442 1.388365 54 V 0.177647 1.367830 55 V 0.192698 1.270993 56 V 0.197768 2.353486 57 V 0.203001 1.219661 58 V 0.228880 1.314335 59 V 0.236118 1.143591 60 V 0.242722 1.412584 61 V 0.249113 1.439810 62 V 0.304385 1.683488 63 V 0.313635 1.479560 64 V 0.326623 1.752330 65 V 0.370140 2.525592 66 V 0.432160 1.929613 67 V 0.473977 1.814265 68 V 0.477979 1.842620 69 V 0.491399 1.616062 70 V 0.508298 2.036339 71 V 0.523169 2.095556 72 V 0.546536 2.522622 73 V 0.547871 1.755793 74 V 0.548668 2.108019 75 V 0.568904 2.371467 76 V 0.579343 2.171896 77 V 0.607435 2.323831 78 V 0.613352 1.950974 79 V 0.618231 1.942509 80 V 0.636299 2.358824 81 V 0.663082 2.521687 82 V 0.678631 2.532020 83 V 0.712825 2.399406 84 V 0.722926 2.418464 85 V 0.740942 2.512502 86 V 0.751889 2.579649 87 V 0.775360 2.174443 88 V 0.795749 2.393683 89 V 0.798773 2.614807 90 V 0.810709 2.533165 91 V 0.828474 2.500826 92 V 0.842106 2.285820 93 V 0.854431 2.766051 94 V 0.864506 2.706429 95 V 0.880604 2.597082 96 V 0.884450 2.489220 97 V 0.885200 2.710816 98 V 0.887089 2.868434 99 V 0.898058 2.577229 100 V 0.913850 2.700577 101 V 0.937169 2.656065 102 V 0.940301 2.589403 103 V 0.951233 2.714914 104 V 1.007919 2.256286 105 V 1.014391 2.336233 106 V 1.022959 2.836241 107 V 1.027249 2.464985 108 V 1.092089 3.076082 109 V 1.099201 2.653938 110 V 1.114140 2.823794 111 V 1.149191 2.615930 112 V 1.151860 2.999960 113 V 1.189454 2.470942 114 V 1.204047 2.548191 115 V 1.251257 2.394715 116 V 1.264392 2.522586 117 V 1.367261 2.620241 118 V 1.370438 2.851680 119 V 1.398324 2.557528 120 V 1.427065 2.655475 121 V 1.432144 2.569700 122 V 1.438567 2.643554 123 V 1.475723 2.604514 124 V 1.492042 2.727365 125 V 1.526428 2.731784 126 V 1.585273 2.729103 127 V 1.639973 2.848127 128 V 1.661072 2.867797 129 V 1.720438 2.847473 130 V 1.723417 2.956300 131 V 1.758436 2.890020 132 V 1.770887 3.084032 133 V 1.794199 3.089668 134 V 1.860005 3.080339 135 V 1.877782 3.223008 136 V 1.885336 3.369122 137 V 1.908401 3.243942 138 V 1.935601 3.247714 139 V 1.958240 3.419479 140 V 1.976508 3.549695 141 V 1.978373 3.696354 142 V 1.981006 3.554548 143 V 2.000528 3.502416 144 V 2.019374 3.666315 145 V 2.041607 3.521381 146 V 2.088898 3.490933 147 V 2.120200 3.689744 148 V 2.140829 3.517828 149 V 2.160222 3.640687 150 V 2.230116 3.505957 151 V 2.254865 3.549622 152 V 2.262018 3.557633 153 V 2.279878 3.600189 154 V 2.291940 3.680119 155 V 2.309590 3.817553 156 V 2.318550 3.601887 157 V 2.371155 3.779172 158 V 2.401504 3.845003 159 V 2.434366 3.875084 160 V 2.448091 3.771306 161 V 2.451451 3.854286 162 V 2.484068 3.927464 163 V 2.522263 3.909301 164 V 2.545373 4.007241 165 V 2.598917 4.362570 166 V 2.627415 4.427893 167 V 2.645171 4.262175 168 V 2.675684 4.223194 169 V 2.692960 4.304477 170 V 2.694424 4.369087 171 V 2.736152 4.291624 172 V 2.765923 4.303079 173 V 2.803891 4.577633 174 V 2.866866 4.485927 175 V 2.879940 4.651862 176 V 2.944570 4.768137 177 V 3.105782 4.916531 178 V 3.131201 4.838757 179 V 4.006239 10.862524 180 V 4.105753 10.794561 181 V 4.127655 10.147713 182 V 4.251996 10.394645 183 V 4.268097 10.250154 184 V 4.362061 10.479305 185 V 4.370152 10.258807 186 V 4.448566 10.340543 187 V 4.489331 10.367705 188 V 4.649627 10.705240 189 V 4.874500 11.552532 Total kinetic energy from orbitals= 4.958567401713D+02 Exact polarizability: 121.185 -0.002 96.578 6.403 -0.003 86.090 Approx polarizability: 203.999 -0.019 180.121 8.218 0.001 127.240 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -528.6894 -6.6032 0.0008 0.0009 0.0010 1.0387 Low frequencies --- 12.4697 98.5255 123.1511 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6260525 5.1133736 9.0213743 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 -- -528.6893 98.5208 123.1478 Red. masses -- 6.9485 4.2689 2.4717 Frc consts -- 1.1443 0.0244 0.0221 IR Inten -- 0.4114 0.0098 10.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 -0.14 0.19 0.06 0.02 0.01 0.00 0.03 2 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 3 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 4 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 5 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 6 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 7 1 0.16 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 8 1 0.16 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 9 6 0.00 0.00 0.02 -0.07 0.15 -0.02 -0.03 0.00 0.04 10 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.08 11 1 -0.11 0.02 -0.11 -0.07 0.10 0.02 -0.05 -0.01 0.02 12 6 0.00 0.00 0.02 0.07 0.15 0.02 -0.03 0.00 0.04 13 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.08 14 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.06 0.01 0.02 15 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 16 1 -0.16 0.01 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 17 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 18 1 -0.16 -0.01 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 19 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.15 0.09 0.01 -0.13 20 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 21 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 22 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 23 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 4 5 6 A A A Frequencies -- 135.1861 173.0617 200.1267 Red. masses -- 4.5142 4.0384 1.8498 Frc consts -- 0.0486 0.0713 0.0436 IR Inten -- 0.0262 0.4454 0.0462 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 -0.02 0.01 2 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 -0.02 -0.01 3 6 -0.06 -0.07 0.09 0.02 0.01 -0.09 0.01 0.02 -0.01 4 1 0.09 -0.09 0.06 0.09 -0.01 -0.10 0.00 0.03 -0.01 5 6 0.06 -0.07 -0.09 0.02 0.00 -0.09 -0.01 0.02 0.00 6 1 -0.09 -0.09 -0.06 0.09 0.01 -0.10 0.00 0.03 0.01 7 1 -0.28 0.08 0.22 0.04 0.00 -0.07 -0.03 -0.01 -0.02 8 1 0.28 0.08 -0.22 0.04 0.00 -0.07 0.03 -0.01 0.02 9 6 0.03 -0.01 0.05 0.21 0.00 -0.11 0.17 0.01 -0.05 10 1 0.10 -0.05 -0.13 0.24 0.02 -0.22 0.31 -0.16 -0.31 11 1 0.20 -0.04 0.23 0.30 -0.01 -0.02 0.42 0.21 0.10 12 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 -0.16 0.01 0.05 13 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 -0.31 -0.16 0.31 14 1 -0.20 -0.04 -0.23 0.31 0.00 -0.02 -0.42 0.21 -0.10 15 6 -0.08 0.02 0.08 -0.05 0.00 0.06 -0.02 -0.03 0.02 16 1 -0.16 0.05 0.15 -0.15 0.00 0.13 -0.06 -0.02 0.06 17 6 0.08 0.02 -0.08 -0.05 0.00 0.06 0.02 -0.03 -0.02 18 1 0.16 0.05 -0.15 -0.15 0.00 0.13 0.06 -0.02 -0.06 19 8 -0.08 -0.02 0.18 -0.12 0.00 0.09 0.04 0.01 -0.05 20 8 0.08 -0.02 -0.18 -0.12 0.00 0.09 -0.04 0.01 0.05 21 6 0.00 0.02 0.00 -0.19 0.00 0.15 0.00 0.00 0.00 22 1 0.00 0.21 0.00 -0.30 0.00 0.13 0.00 -0.05 0.00 23 1 0.00 -0.06 0.00 -0.17 0.00 0.27 0.00 0.05 0.00 7 8 9 A A A Frequencies -- 244.2222 278.3273 369.6444 Red. masses -- 6.9588 4.5430 3.0231 Frc consts -- 0.2445 0.2074 0.2434 IR Inten -- 0.3913 0.2557 0.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.08 0.05 -0.01 0.10 -0.12 -0.01 0.04 2 6 -0.06 0.10 0.08 0.05 0.01 0.10 -0.12 0.01 0.04 3 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 -0.12 0.00 0.16 4 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 -0.18 0.01 0.17 5 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 -0.12 0.00 0.16 6 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 -0.18 -0.01 0.17 7 1 0.00 0.09 0.06 0.08 0.01 0.12 -0.20 0.03 0.08 8 1 0.00 0.09 -0.06 0.08 -0.01 0.12 -0.20 -0.03 0.08 9 6 -0.04 0.08 0.05 0.00 0.00 0.11 0.13 0.00 -0.04 10 1 -0.05 0.10 0.06 -0.01 0.00 0.14 0.19 0.01 -0.28 11 1 -0.05 0.00 0.07 -0.02 0.01 0.09 0.32 0.00 0.15 12 6 0.04 0.08 -0.05 0.00 0.00 0.11 0.13 0.00 -0.04 13 1 0.05 0.10 -0.06 -0.01 0.00 0.14 0.19 -0.01 -0.28 14 1 0.05 0.00 -0.07 -0.02 -0.01 0.09 0.32 0.00 0.15 15 6 -0.02 0.12 0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 16 1 -0.02 0.14 0.05 0.46 0.00 -0.23 0.15 0.02 -0.18 17 6 0.02 0.12 -0.03 0.25 0.00 -0.08 0.04 0.00 -0.12 18 1 0.02 0.14 -0.05 0.46 0.00 -0.23 0.15 -0.02 -0.18 19 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 0.03 0.01 -0.03 20 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 0.03 -0.01 -0.03 21 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 0.01 22 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 -0.05 0.00 0.00 23 1 0.00 0.35 0.00 -0.14 0.00 -0.13 0.01 0.00 0.07 10 11 12 A A A Frequencies -- 507.8399 539.4564 592.9031 Red. masses -- 4.7164 4.0282 3.8955 Frc consts -- 0.7167 0.6907 0.8068 IR Inten -- 6.5681 0.8369 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.02 -0.02 -0.03 -0.14 0.10 0.04 0.01 2 6 0.11 -0.05 -0.02 0.02 -0.03 0.14 -0.11 0.03 -0.01 3 6 0.20 0.00 -0.17 0.00 0.00 -0.03 0.19 0.00 -0.18 4 1 0.13 -0.03 -0.12 0.10 0.05 -0.11 0.24 0.04 -0.23 5 6 -0.20 0.00 0.17 0.00 0.00 0.03 -0.19 0.00 0.18 6 1 -0.13 -0.03 0.12 -0.10 0.05 0.11 -0.23 0.04 0.23 7 1 -0.03 -0.03 -0.06 -0.01 -0.05 -0.10 0.05 0.02 0.02 8 1 0.03 -0.03 0.06 0.01 -0.05 0.10 -0.05 0.02 -0.02 9 6 0.02 0.11 0.05 0.03 0.15 0.16 -0.01 -0.07 -0.04 10 1 -0.02 0.10 0.17 0.08 0.09 0.12 0.06 -0.08 -0.25 11 1 -0.10 0.10 -0.06 0.09 0.09 0.25 0.17 -0.03 0.12 12 6 -0.02 0.11 -0.05 -0.03 0.15 -0.16 0.01 -0.06 0.05 13 1 0.02 0.10 -0.17 -0.08 0.09 -0.12 -0.05 -0.08 0.25 14 1 0.10 0.10 0.06 -0.09 0.09 -0.25 -0.17 -0.03 -0.11 15 6 -0.14 -0.04 0.20 0.21 -0.14 0.00 0.03 0.06 -0.17 16 1 -0.31 0.03 0.37 0.45 -0.05 -0.11 0.18 -0.04 -0.34 17 6 0.14 -0.04 -0.20 -0.21 -0.14 0.00 -0.04 0.07 0.16 18 1 0.31 0.03 -0.37 -0.45 -0.05 0.11 -0.18 -0.04 0.33 19 8 -0.06 -0.03 0.06 -0.01 0.01 0.01 -0.05 -0.03 0.06 20 8 0.06 -0.03 -0.06 0.01 0.01 -0.01 0.05 -0.03 -0.06 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 23 1 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 595.6359 707.3643 745.7455 Red. masses -- 5.4306 1.2349 5.6438 Frc consts -- 1.1352 0.3641 1.8493 IR Inten -- 0.8948 31.5992 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 0.02 0.01 0.05 -0.01 -0.01 -0.01 0.01 2 6 -0.01 -0.31 0.02 0.01 -0.05 -0.01 -0.01 0.01 0.01 3 6 0.05 -0.02 -0.07 0.01 0.02 0.03 -0.09 0.02 -0.09 4 1 0.20 0.00 -0.14 -0.26 -0.06 0.19 0.14 -0.22 0.04 5 6 0.06 0.02 -0.08 0.01 -0.02 0.03 -0.09 -0.02 -0.09 6 1 0.21 0.00 -0.15 -0.26 0.06 0.19 0.14 0.22 0.04 7 1 -0.04 -0.30 0.09 0.39 -0.11 -0.24 0.20 -0.02 -0.13 8 1 -0.04 0.30 0.09 0.39 0.11 -0.24 0.20 0.02 -0.13 9 6 0.05 -0.05 0.20 0.00 0.00 -0.02 -0.02 0.01 0.00 10 1 0.09 0.04 -0.03 0.00 0.02 -0.02 0.03 -0.04 -0.07 11 1 0.13 0.11 0.19 -0.01 -0.01 -0.02 0.05 0.04 0.05 12 6 0.05 0.05 0.20 0.00 0.00 -0.02 -0.02 -0.01 0.00 13 1 0.09 -0.04 -0.04 0.00 -0.02 -0.02 0.03 0.04 -0.07 14 1 0.14 -0.11 0.20 -0.01 0.01 -0.02 0.05 -0.04 0.05 15 6 -0.14 -0.03 -0.16 -0.04 0.02 0.04 -0.03 0.01 0.04 16 1 -0.03 0.21 -0.07 0.31 -0.03 -0.24 0.27 -0.07 -0.22 17 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 -0.03 -0.01 0.04 18 1 -0.03 -0.21 -0.08 0.31 0.03 -0.24 0.27 0.07 -0.22 19 8 0.01 0.01 0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 20 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 21 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.13 0.00 0.13 22 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.26 0.00 0.18 23 1 0.01 0.00 0.01 -0.02 0.00 -0.01 0.15 0.00 0.10 16 17 18 A A A Frequencies -- 782.8586 811.9823 834.8705 Red. masses -- 1.2027 1.8117 1.4807 Frc consts -- 0.4343 0.7038 0.6081 IR Inten -- 8.7336 0.0031 19.2877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 0.06 0.01 0.02 -0.02 -0.01 2 6 -0.02 0.05 0.00 0.02 0.06 -0.01 -0.02 -0.02 0.01 3 6 -0.01 -0.02 0.00 0.08 0.07 0.02 0.08 0.06 0.05 4 1 0.37 0.21 -0.32 -0.18 -0.05 0.21 -0.36 -0.21 0.42 5 6 -0.01 0.02 0.00 -0.08 0.07 -0.02 -0.08 0.06 -0.05 6 1 0.36 -0.21 -0.32 0.18 -0.05 -0.21 0.36 -0.21 -0.42 7 1 0.06 0.03 -0.08 -0.47 0.14 0.25 0.17 -0.05 -0.10 8 1 0.06 -0.03 -0.08 0.47 0.14 -0.25 -0.17 -0.05 0.10 9 6 -0.03 0.03 0.02 0.03 -0.02 -0.03 -0.02 0.01 0.06 10 1 0.07 -0.09 -0.16 0.00 -0.04 0.10 0.03 -0.02 -0.05 11 1 0.15 0.12 0.15 -0.06 -0.03 -0.11 0.07 -0.01 0.15 12 6 -0.03 -0.03 0.02 -0.03 -0.02 0.03 0.02 0.01 -0.06 13 1 0.07 0.09 -0.16 0.00 -0.04 -0.10 -0.03 -0.01 0.05 14 1 0.15 -0.12 0.15 0.06 -0.03 0.11 -0.07 -0.02 -0.15 15 6 -0.03 0.00 0.03 0.10 -0.04 -0.03 -0.06 0.01 0.00 16 1 0.22 -0.09 -0.21 -0.15 0.00 0.17 0.14 -0.05 -0.18 17 6 -0.03 0.00 0.03 -0.10 -0.04 0.02 0.06 0.01 0.00 18 1 0.22 0.09 -0.21 0.15 0.00 -0.17 -0.14 -0.04 0.18 19 8 0.01 -0.03 0.00 0.04 -0.05 0.03 0.00 -0.01 -0.01 20 8 0.01 0.03 0.00 -0.04 -0.05 -0.03 0.00 -0.01 0.01 21 6 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 23 1 0.00 0.00 0.01 0.00 0.03 0.00 0.00 -0.08 0.00 19 20 21 A A A Frequencies -- 840.1705 855.6455 875.8039 Red. masses -- 2.2478 1.4306 3.2649 Frc consts -- 0.9349 0.6171 1.4755 IR Inten -- 0.0201 0.2017 20.3448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.05 0.02 -0.05 -0.05 0.00 -0.04 -0.01 2 6 -0.03 0.08 -0.05 0.02 0.05 -0.05 0.00 -0.04 0.01 3 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.17 0.08 4 1 0.04 0.04 -0.03 -0.18 -0.12 0.16 0.34 0.38 -0.19 5 6 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.17 -0.08 6 1 0.04 -0.04 -0.03 -0.18 0.12 0.16 -0.35 0.38 0.20 7 1 -0.01 0.07 -0.24 0.14 0.03 -0.18 0.21 -0.07 -0.09 8 1 -0.01 -0.07 -0.24 0.14 -0.03 -0.18 -0.21 -0.07 0.09 9 6 0.11 0.14 0.10 -0.05 0.06 0.08 -0.02 0.01 -0.01 10 1 -0.08 0.41 0.35 0.13 -0.18 -0.17 -0.01 0.04 -0.05 11 1 -0.21 -0.15 -0.06 0.22 0.31 0.21 0.00 0.03 0.00 12 6 0.11 -0.14 0.10 -0.05 -0.06 0.08 0.02 0.01 0.01 13 1 -0.08 -0.41 0.35 0.13 0.18 -0.17 0.01 0.04 0.05 14 1 -0.21 0.15 -0.06 0.22 -0.31 0.21 0.00 0.03 0.00 15 6 -0.05 0.01 -0.05 0.02 0.01 -0.04 -0.04 0.02 0.03 16 1 -0.03 -0.02 -0.09 -0.26 -0.01 0.15 0.13 0.01 -0.10 17 6 -0.05 -0.01 -0.05 0.01 -0.01 -0.04 0.04 0.02 -0.03 18 1 -0.03 0.02 -0.09 -0.26 0.01 0.14 -0.13 0.01 0.10 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 20 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 21 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 23 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.16 0.00 22 23 24 A A A Frequencies -- 924.7975 948.6922 961.8630 Red. masses -- 2.2215 3.1667 1.2944 Frc consts -- 1.1194 1.6792 0.7056 IR Inten -- 0.6066 48.4262 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.09 0.00 -0.03 -0.02 -0.05 -0.01 0.06 2 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.05 0.01 0.06 3 6 -0.03 0.00 -0.01 -0.04 0.01 -0.03 0.00 0.03 0.03 4 1 0.01 0.10 -0.11 -0.39 0.20 -0.06 0.12 0.20 -0.15 5 6 0.03 0.00 0.01 0.04 0.01 0.03 0.00 -0.03 0.03 6 1 -0.01 0.10 0.11 0.39 0.20 0.06 0.12 -0.20 -0.15 7 1 0.05 0.11 -0.26 -0.06 -0.02 0.08 0.50 -0.07 -0.15 8 1 -0.05 0.11 0.25 0.05 -0.02 -0.08 0.50 0.07 -0.15 9 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 10 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 11 1 0.05 -0.20 0.21 0.00 0.05 -0.05 -0.02 -0.15 0.02 12 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 13 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 14 1 -0.05 -0.20 -0.21 0.00 0.05 0.05 -0.02 0.15 0.02 15 6 -0.04 -0.04 -0.04 -0.02 0.01 0.04 0.03 0.03 -0.04 16 1 -0.22 -0.24 -0.07 0.22 0.03 -0.11 -0.24 0.09 0.19 17 6 0.04 -0.04 0.04 0.02 0.01 -0.04 0.03 -0.03 -0.04 18 1 0.22 -0.24 0.07 -0.22 0.03 0.11 -0.25 -0.10 0.20 19 8 0.01 -0.04 0.01 -0.03 -0.16 -0.03 -0.01 0.02 -0.01 20 8 -0.01 -0.04 -0.01 0.03 -0.16 0.03 -0.01 -0.02 -0.01 21 6 0.00 0.06 0.00 0.00 0.32 0.00 -0.01 0.00 -0.01 22 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 23 1 0.00 0.12 0.00 0.00 0.47 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.4995 1007.0720 1012.0831 Red. masses -- 1.7864 5.4134 1.7600 Frc consts -- 0.9751 3.2348 1.0622 IR Inten -- 12.9707 19.6758 7.3883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.02 0.02 0.03 -0.04 0.05 0.09 -0.04 2 6 0.01 0.10 -0.02 0.02 -0.03 -0.04 -0.05 0.09 0.04 3 6 0.01 -0.02 -0.01 0.21 0.06 0.18 0.02 0.01 -0.01 4 1 0.07 -0.04 -0.01 0.15 0.24 0.08 -0.08 -0.01 0.05 5 6 -0.01 -0.01 0.01 0.21 -0.06 0.18 -0.02 0.02 0.01 6 1 -0.08 -0.04 0.01 0.15 -0.24 0.08 0.08 -0.01 -0.05 7 1 -0.14 0.12 0.00 -0.23 0.01 0.02 0.49 0.00 -0.33 8 1 0.13 0.11 0.01 -0.24 0.00 0.03 -0.48 0.00 0.34 9 6 0.02 -0.04 -0.06 -0.01 0.02 0.00 -0.02 -0.03 -0.08 10 1 -0.02 -0.06 0.09 0.02 -0.04 0.00 -0.04 -0.01 -0.05 11 1 -0.06 -0.07 -0.12 0.04 0.12 0.00 -0.01 -0.05 -0.06 12 6 -0.02 -0.04 0.06 -0.01 -0.02 0.01 0.02 -0.03 0.08 13 1 0.02 -0.06 -0.09 0.02 0.04 0.00 0.04 -0.01 0.05 14 1 0.06 -0.08 0.12 0.04 -0.12 0.00 0.01 -0.05 0.06 15 6 -0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 -0.06 0.05 16 1 0.52 -0.13 -0.33 0.09 -0.01 -0.03 -0.15 0.03 0.27 17 6 0.03 -0.04 -0.12 0.00 0.00 0.03 -0.08 -0.06 -0.05 18 1 -0.51 -0.13 0.32 0.09 0.01 -0.04 0.15 0.02 -0.27 19 8 0.00 0.02 0.00 -0.05 0.16 -0.02 -0.01 -0.01 0.00 20 8 0.00 0.02 0.00 -0.05 -0.17 -0.02 0.01 -0.01 0.00 21 6 0.00 -0.03 0.00 -0.27 0.00 -0.27 0.00 0.02 0.00 22 1 0.00 -0.03 0.00 -0.26 0.00 -0.27 0.00 0.00 0.00 23 1 0.00 -0.06 0.00 -0.27 0.00 -0.26 0.00 0.02 0.00 28 29 30 A A A Frequencies -- 1022.2282 1053.6312 1071.1549 Red. masses -- 2.7686 1.9941 2.0399 Frc consts -- 1.7045 1.3043 1.3790 IR Inten -- 5.1913 5.9482 96.9532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.02 0.07 -0.04 -0.05 -0.03 0.00 0.04 2 6 -0.05 -0.13 0.02 -0.07 -0.04 0.05 -0.03 0.00 0.04 3 6 -0.01 0.02 0.00 0.03 0.01 0.03 -0.04 -0.11 -0.03 4 1 0.01 0.13 -0.08 0.06 0.00 0.03 0.29 -0.50 0.16 5 6 -0.01 -0.02 0.00 -0.03 0.01 -0.03 -0.04 0.11 -0.03 6 1 0.01 -0.13 -0.09 -0.06 0.00 -0.03 0.29 0.50 0.17 7 1 -0.15 -0.17 -0.33 0.13 -0.07 -0.06 0.14 -0.03 -0.08 8 1 -0.15 0.17 -0.33 -0.13 -0.07 0.06 0.14 0.03 -0.08 9 6 -0.03 0.15 -0.06 0.17 0.01 -0.01 -0.01 0.01 -0.02 10 1 -0.05 0.32 -0.23 -0.02 0.13 0.44 -0.03 0.10 -0.06 11 1 -0.03 0.17 -0.06 -0.25 -0.05 -0.38 0.00 -0.12 0.05 12 6 -0.03 -0.15 -0.06 -0.17 0.01 0.01 -0.01 -0.01 -0.02 13 1 -0.05 -0.32 -0.23 0.02 0.13 -0.44 -0.03 -0.10 -0.06 14 1 -0.03 -0.17 -0.06 0.25 -0.05 0.38 0.00 0.12 0.05 15 6 0.11 -0.11 0.07 -0.03 0.02 -0.06 0.01 -0.03 0.00 16 1 -0.03 -0.07 0.21 0.00 0.01 -0.08 -0.05 -0.08 0.01 17 6 0.11 0.11 0.07 0.03 0.02 0.06 0.01 0.03 0.00 18 1 -0.03 0.07 0.21 0.00 0.01 0.08 -0.05 0.08 0.01 19 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.01 0.08 0.00 0.06 20 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.08 0.00 0.06 21 6 0.03 0.00 0.03 0.00 0.02 0.00 -0.12 0.00 -0.13 22 1 0.01 0.00 0.02 0.00 -0.05 0.00 -0.09 0.00 -0.11 23 1 0.03 0.00 0.03 0.00 -0.02 0.00 -0.12 0.00 -0.11 31 32 33 A A A Frequencies -- 1095.2712 1111.4374 1158.1917 Red. masses -- 3.1554 1.7232 1.4830 Frc consts -- 2.2302 1.2542 1.1721 IR Inten -- 0.6398 0.6251 6.9836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.04 0.00 0.06 0.00 0.00 0.00 2 6 0.02 0.01 -0.02 0.04 0.00 0.06 0.00 0.00 0.00 3 6 0.13 0.00 0.21 -0.01 -0.01 0.00 -0.02 0.01 -0.01 4 1 0.58 0.12 -0.04 0.03 -0.03 0.00 -0.02 0.01 -0.01 5 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 -0.02 -0.01 -0.01 6 1 -0.59 0.11 0.04 0.03 0.03 0.00 -0.02 -0.01 -0.01 7 1 -0.04 0.03 0.01 0.10 0.03 0.31 -0.02 0.00 -0.02 8 1 0.04 0.03 -0.01 0.10 -0.03 0.31 -0.02 0.00 -0.02 9 6 -0.04 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 10 1 0.01 -0.05 -0.09 -0.01 0.16 -0.12 0.01 -0.03 0.02 11 1 0.05 0.01 0.08 -0.03 0.24 -0.11 -0.01 0.03 -0.02 12 6 0.04 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 13 1 -0.01 -0.05 0.09 -0.01 -0.16 -0.12 0.01 0.03 0.02 14 1 -0.05 0.01 -0.08 -0.03 -0.24 -0.11 -0.01 -0.03 -0.02 15 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 16 1 -0.01 -0.01 0.02 0.13 0.47 0.10 0.01 0.02 0.01 17 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 18 1 0.01 -0.01 -0.02 0.13 -0.47 0.10 0.01 -0.02 0.01 19 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 0.01 0.05 20 8 0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 -0.01 0.05 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.12 0.00 -0.14 22 1 0.00 -0.19 0.00 -0.01 0.00 -0.01 -0.61 0.00 -0.29 23 1 0.00 -0.16 0.00 -0.01 0.00 -0.01 0.27 0.00 0.65 34 35 36 A A A Frequencies -- 1184.5480 1184.7952 1206.1872 Red. masses -- 1.1410 1.1724 1.8402 Frc consts -- 0.9433 0.9696 1.5774 IR Inten -- 47.0425 0.0081 208.1822 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 -0.01 0.01 0.00 2 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 -0.01 -0.01 0.00 3 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.06 0.05 -0.05 4 1 0.00 0.03 -0.05 0.00 0.00 0.01 -0.31 0.31 -0.18 5 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.06 -0.05 -0.05 6 1 0.00 -0.03 -0.05 0.00 0.00 0.00 -0.31 -0.31 -0.18 7 1 -0.19 -0.02 -0.37 -0.29 -0.05 -0.45 0.10 0.00 0.18 8 1 -0.18 0.02 -0.36 0.30 -0.05 0.46 0.10 0.00 0.18 9 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.02 0.00 0.01 10 1 0.06 -0.29 0.19 0.01 -0.06 0.04 0.02 -0.01 0.02 11 1 -0.02 0.02 -0.05 0.01 -0.10 0.05 -0.07 0.27 -0.20 12 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 13 1 0.06 0.28 0.19 -0.01 -0.06 -0.04 0.02 0.01 0.02 14 1 -0.02 -0.03 -0.05 -0.01 -0.10 -0.04 -0.07 -0.27 -0.20 15 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 -0.01 0.00 16 1 0.17 0.38 0.16 0.16 0.35 0.14 -0.10 -0.23 -0.09 17 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.01 0.00 18 1 0.17 -0.37 0.15 -0.17 0.36 -0.15 -0.10 0.23 -0.09 19 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 0.02 0.08 20 8 0.03 0.00 0.02 0.00 0.00 0.00 0.10 -0.02 0.08 21 6 -0.04 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 -0.06 22 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 -0.03 23 1 -0.04 0.00 -0.06 0.00 0.02 0.00 -0.09 0.00 -0.09 37 38 39 A A A Frequencies -- 1208.1291 1236.2980 1298.8963 Red. masses -- 1.0528 1.1805 1.0918 Frc consts -- 0.9053 1.0630 1.0853 IR Inten -- 0.0165 22.2794 3.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.02 0.00 -0.01 2 6 0.00 0.00 0.00 -0.04 -0.01 0.02 -0.02 0.00 0.01 3 6 0.00 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.01 4 1 0.02 -0.03 0.02 0.21 -0.15 0.07 0.03 -0.05 0.02 5 6 0.00 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 0.01 6 1 -0.02 -0.03 -0.02 0.21 0.15 0.07 -0.03 -0.05 -0.02 7 1 0.01 0.00 0.01 0.10 -0.02 0.03 -0.01 -0.01 -0.04 8 1 -0.01 0.00 -0.01 0.10 0.02 0.03 0.01 -0.01 0.04 9 6 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 -0.01 0.02 10 1 0.00 -0.01 0.00 0.06 -0.22 0.21 0.07 -0.40 0.14 11 1 0.00 0.01 0.00 -0.10 0.41 -0.33 -0.04 0.51 -0.21 12 6 0.00 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 -0.02 13 1 0.00 -0.01 0.00 0.06 0.22 0.21 -0.07 -0.40 -0.14 14 1 0.00 0.01 0.00 -0.11 -0.41 -0.33 0.04 0.51 0.21 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 1 0.00 -0.01 0.00 -0.05 -0.14 -0.05 0.02 0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 0.00 -0.01 0.00 -0.05 0.14 -0.05 -0.02 0.02 0.00 19 8 -0.02 0.01 0.02 -0.03 -0.01 -0.03 0.00 0.00 0.00 20 8 0.02 0.01 -0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 21 6 0.00 -0.03 0.00 0.02 0.00 0.02 0.00 0.00 0.00 22 1 0.00 -0.70 0.00 0.02 0.00 0.02 0.00 0.03 0.00 23 1 0.00 0.71 0.00 0.02 0.00 0.02 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2746 1318.7240 1371.3587 Red. masses -- 1.2656 1.9466 1.3132 Frc consts -- 1.2743 1.9945 1.4551 IR Inten -- 0.0002 6.0210 0.8587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.02 0.10 0.02 -0.01 0.03 2 6 0.00 0.00 0.00 0.05 -0.02 0.10 -0.02 -0.01 -0.03 3 6 0.06 -0.06 0.05 0.02 -0.03 -0.01 0.00 0.00 0.00 4 1 -0.38 0.46 -0.23 -0.16 0.08 -0.04 0.00 0.00 0.00 5 6 -0.06 -0.06 -0.05 0.02 0.03 -0.01 0.00 0.00 0.00 6 1 0.38 0.46 0.23 -0.16 -0.08 -0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.02 -0.02 0.02 0.17 -0.01 0.28 8 1 0.00 0.00 0.00 -0.02 0.02 0.02 -0.17 -0.01 -0.28 9 6 0.00 0.00 0.01 -0.01 0.12 -0.08 -0.02 0.08 -0.06 10 1 0.01 -0.04 0.01 0.09 -0.42 0.34 0.06 -0.36 0.27 11 1 -0.01 0.05 -0.03 0.07 -0.23 0.17 0.08 -0.24 0.18 12 6 0.00 0.00 -0.01 -0.01 -0.12 -0.08 0.02 0.08 0.06 13 1 -0.01 -0.04 -0.01 0.09 0.42 0.34 -0.06 -0.36 -0.27 14 1 0.01 0.05 0.03 0.07 0.23 0.17 -0.08 -0.24 -0.18 15 6 0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.04 -0.02 16 1 0.01 0.01 0.00 -0.09 -0.14 -0.09 0.11 0.24 0.09 17 6 0.00 0.00 0.00 -0.05 0.05 -0.05 0.02 -0.04 0.02 18 1 -0.01 0.01 0.00 -0.09 0.14 -0.09 -0.11 0.24 -0.09 19 8 0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 20 8 -0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 -0.25 0.00 0.01 0.00 0.03 0.00 -0.03 0.00 43 44 45 A A A Frequencies -- 1403.4423 1453.8525 1464.5415 Red. masses -- 1.5891 2.5667 1.3329 Frc consts -- 1.8442 3.1965 1.6844 IR Inten -- 2.7740 81.0393 4.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.09 -0.02 0.05 -0.08 0.00 0.00 0.00 2 6 -0.04 0.04 -0.09 -0.02 -0.05 -0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.21 -0.01 0.04 -0.03 0.03 4 1 0.01 0.00 -0.01 0.39 -0.15 0.17 -0.10 0.14 -0.05 5 6 0.00 0.00 0.00 -0.07 -0.21 -0.01 -0.04 -0.03 -0.03 6 1 -0.01 0.00 0.01 0.39 0.15 0.17 0.10 0.14 0.05 7 1 0.21 0.05 0.30 0.04 -0.03 0.27 -0.01 0.00 0.00 8 1 -0.21 0.05 -0.30 0.04 0.03 0.27 0.01 0.00 0.00 9 6 0.03 -0.05 0.09 -0.01 0.07 0.00 0.00 0.01 0.00 10 1 -0.01 0.24 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 11 1 -0.07 0.16 -0.11 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 6 -0.03 -0.05 -0.09 -0.01 -0.07 0.00 0.00 0.01 0.00 13 1 0.01 0.24 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 14 1 0.07 0.16 0.11 0.02 0.24 0.17 0.02 -0.02 0.01 15 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 16 1 0.20 0.39 0.16 -0.05 -0.07 0.00 0.00 -0.01 -0.01 17 6 0.01 -0.06 0.00 0.03 -0.06 0.03 0.00 0.00 0.00 18 1 -0.20 0.39 -0.16 -0.05 0.07 0.00 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 20 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 21 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 22 1 0.00 0.04 0.00 0.02 0.00 -0.01 0.00 0.70 0.00 23 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 46 47 48 A A A Frequencies -- 1482.8106 1521.1480 1540.2878 Red. masses -- 1.9113 1.1015 1.2953 Frc consts -- 2.4760 1.5017 1.8106 IR Inten -- 17.0151 1.3326 6.2124 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 2 6 0.09 0.00 0.12 -0.01 -0.01 -0.01 0.02 0.02 0.02 3 6 -0.01 0.07 0.00 0.00 0.00 0.00 -0.01 0.06 -0.01 4 1 0.11 -0.04 0.06 0.01 -0.01 0.00 0.06 -0.03 0.05 5 6 -0.01 -0.07 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.01 6 1 0.11 0.04 0.06 -0.01 -0.01 0.00 0.06 0.03 0.05 7 1 -0.30 0.00 -0.41 0.02 -0.01 0.02 0.00 0.02 -0.03 8 1 -0.30 0.00 -0.41 -0.02 -0.01 -0.02 0.00 -0.02 -0.03 9 6 -0.01 -0.03 -0.01 0.01 0.04 0.04 -0.01 -0.04 -0.05 10 1 -0.01 0.09 -0.17 0.23 -0.26 -0.37 -0.23 0.26 0.34 11 1 -0.06 0.05 -0.10 -0.36 -0.25 -0.21 0.35 0.26 0.18 12 6 -0.01 0.03 -0.01 -0.01 0.04 -0.04 -0.01 0.04 -0.05 13 1 -0.01 -0.09 -0.17 -0.23 -0.26 0.37 -0.23 -0.26 0.34 14 1 -0.06 -0.05 -0.10 0.36 -0.25 0.21 0.35 -0.26 0.18 15 6 -0.02 0.11 -0.03 0.02 0.01 0.02 -0.02 -0.06 -0.02 16 1 -0.20 -0.23 -0.18 -0.02 -0.06 -0.01 0.03 0.05 0.02 17 6 -0.02 -0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.06 -0.02 18 1 -0.20 0.23 -0.18 0.02 -0.06 0.01 0.03 -0.05 0.02 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 20 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 22 1 0.01 0.00 0.00 0.00 -0.02 0.00 -0.09 0.00 -0.02 23 1 0.00 0.00 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.08 49 50 51 A A A Frequencies -- 1559.5955 1583.0308 1601.7517 Red. masses -- 2.9929 1.0960 3.6481 Frc consts -- 4.2892 1.6183 5.5146 IR Inten -- 8.0862 7.1252 1.9664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.06 0.00 0.00 0.00 0.14 -0.08 0.17 2 6 -0.05 -0.08 -0.06 0.00 0.00 0.00 -0.14 -0.08 -0.17 3 6 0.00 -0.13 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 4 1 -0.09 0.06 -0.14 0.00 0.00 -0.01 -0.02 0.00 0.01 5 6 0.00 0.13 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 6 1 -0.09 -0.06 -0.14 0.00 0.00 -0.01 0.02 0.00 -0.01 7 1 -0.06 -0.09 -0.02 0.00 0.00 0.00 0.14 -0.10 0.25 8 1 -0.06 0.09 -0.02 0.00 0.00 0.00 -0.14 -0.10 -0.25 9 6 -0.01 0.01 -0.03 0.00 0.01 0.00 0.02 0.00 0.03 10 1 -0.14 0.07 0.37 0.03 -0.04 -0.03 -0.04 0.01 0.23 11 1 0.28 0.08 0.22 -0.04 -0.03 -0.03 0.11 0.06 0.09 12 6 -0.01 -0.01 -0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 13 1 -0.14 -0.07 0.37 0.03 0.04 -0.03 0.04 0.01 -0.23 14 1 0.28 -0.08 0.22 -0.04 0.03 -0.03 -0.11 0.06 -0.09 15 6 0.07 0.22 0.05 0.00 0.00 0.00 0.16 0.12 0.16 16 1 -0.15 -0.21 -0.10 0.00 0.00 0.00 -0.09 -0.45 -0.04 17 6 0.07 -0.22 0.05 0.00 0.00 0.00 -0.16 0.12 -0.16 18 1 -0.15 0.21 -0.10 0.00 0.00 0.00 0.09 -0.45 0.04 19 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 8 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.06 0.00 0.06 0.00 0.00 0.00 22 1 -0.03 0.00 0.00 -0.70 0.00 -0.12 0.00 0.00 0.00 23 1 0.00 0.00 -0.04 -0.09 0.00 -0.68 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.4049 3021.0082 3036.3261 Red. masses -- 1.0737 1.0553 1.0695 Frc consts -- 5.7595 5.6744 5.8095 IR Inten -- 20.5775 106.7754 72.4690 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 9 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 0.04 10 1 0.12 0.04 0.02 0.04 0.01 0.01 -0.19 -0.07 -0.04 11 1 -0.46 0.22 0.47 -0.02 0.01 0.02 0.45 -0.21 -0.45 12 6 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 13 1 -0.12 0.04 -0.02 0.04 -0.01 0.01 -0.19 0.07 -0.04 14 1 0.46 0.22 -0.47 -0.02 -0.01 0.01 0.45 0.21 -0.45 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.19 0.00 -0.82 0.01 0.00 -0.05 23 1 0.00 0.00 0.00 -0.52 0.00 0.11 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 3061.2537 3069.0704 3087.3429 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0493 6.1417 IR Inten -- 86.4068 7.6549 35.9110 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.02 0.00 10 1 -0.06 -0.02 -0.02 0.62 0.24 0.18 0.60 0.24 0.18 11 1 0.00 0.00 0.00 0.07 -0.04 -0.08 0.12 -0.07 -0.14 12 6 0.00 0.00 0.00 0.06 -0.02 0.01 -0.06 0.02 0.00 13 1 -0.06 0.02 -0.02 -0.62 0.25 -0.18 0.60 -0.24 0.18 14 1 0.00 0.00 0.00 -0.07 -0.04 0.08 0.12 0.07 -0.14 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 -0.01 22 1 -0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 0.09 23 1 -0.83 0.00 0.15 0.00 0.00 0.00 -0.05 0.00 0.01 58 59 60 A A A Frequencies -- 3153.4860 3159.2486 3171.8814 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3508 6.3937 6.4743 IR Inten -- 4.9130 5.7982 49.5616 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 2 6 -0.01 -0.04 0.00 -0.01 -0.05 0.00 -0.01 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 0.50 -0.04 0.07 0.63 -0.06 0.05 0.49 -0.04 8 1 -0.05 0.50 0.04 0.07 -0.63 -0.06 -0.05 0.49 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 14 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 15 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.03 16 1 0.25 -0.25 0.35 0.15 -0.15 0.21 -0.25 0.25 -0.36 17 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 18 1 -0.25 -0.25 -0.35 0.15 0.15 0.21 0.25 0.25 0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3185.8039 3290.9245 3307.6650 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9545 7.0987 IR Inten -- 30.7691 0.0853 1.5875 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 -0.18 -0.43 -0.53 0.18 0.43 0.53 5 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 6 1 0.00 0.00 0.00 0.18 -0.43 0.53 0.17 -0.43 0.52 7 1 -0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.32 0.32 0.45 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 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.864601782.067481902.40632 X 0.99987 0.00001 0.01599 Y -0.00001 1.00000 -0.00011 Z -0.01599 0.00011 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01272 0.94866 1 imaginary frequencies ignored. Zero-point vibrational energy 509187.6 (Joules/Mol) 121.69876 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.75 177.18 194.50 249.00 287.94 (Kelvin) 351.38 400.45 531.84 730.67 776.16 853.05 856.99 1017.74 1072.96 1126.36 1168.26 1201.19 1208.82 1231.08 1260.08 1330.58 1364.95 1383.90 1384.82 1448.95 1456.16 1470.76 1515.94 1541.15 1575.85 1599.11 1666.38 1704.30 1704.65 1735.43 1738.23 1778.75 1868.82 1880.87 1897.35 1973.08 2019.24 2091.77 2107.15 2133.43 2188.59 2216.13 2243.91 2277.63 2304.56 4341.37 4346.55 4368.59 4404.46 4415.70 4441.99 4537.16 4545.45 4563.62 4583.66 4734.90 4758.99 Zero-point correction= 0.193939 (Hartree/Particle) Thermal correction to Energy= 0.203260 Thermal correction to Enthalpy= 0.204204 Thermal correction to Gibbs Free Energy= 0.159504 Sum of electronic and zero-point Energies= -500.294730 Sum of electronic and thermal Energies= -500.285409 Sum of electronic and thermal Enthalpies= -500.284465 Sum of electronic and thermal Free Energies= -500.329165 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.547 36.600 94.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.770 30.638 23.561 Vibration 1 0.604 1.950 3.483 Vibration 2 0.610 1.930 3.050 Vibration 3 0.613 1.918 2.871 Vibration 4 0.627 1.876 2.402 Vibration 5 0.638 1.840 2.132 Vibration 6 0.660 1.772 1.772 Vibration 7 0.679 1.714 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.430046D-73 -73.366485 -168.932575 Total V=0 0.690590D+16 15.839220 36.471152 Vib (Bot) 0.910523D-87 -87.040709 -200.418640 Vib (Bot) 1 0.208368D+01 0.318831 0.734136 Vib (Bot) 2 0.165822D+01 0.219643 0.505748 Vib (Bot) 3 0.150604D+01 0.177836 0.409482 Vib (Bot) 4 0.116330D+01 0.065692 0.151262 Vib (Bot) 5 0.996297D+00 -0.001611 -0.003709 Vib (Bot) 6 0.801323D+00 -0.096192 -0.221491 Vib (Bot) 7 0.691384D+00 -0.160281 -0.369060 Vib (Bot) 8 0.492644D+00 -0.307467 -0.707968 Vib (Bot) 9 0.321373D+00 -0.492991 -1.135153 Vib (Bot) 10 0.293845D+00 -0.531882 -1.224704 Vib (Bot) 11 0.253682D+00 -0.595711 -1.371675 Vib (Bot) 12 0.251814D+00 -0.598920 -1.379063 Vib (V=0) 0.146216D+03 2.164996 4.985087 Vib (V=0) 1 0.264283D+01 0.422069 0.971851 Vib (V=0) 2 0.223197D+01 0.348688 0.802883 Vib (V=0) 3 0.208687D+01 0.319495 0.735664 Vib (V=0) 4 0.176620D+01 0.247041 0.568832 Vib (V=0) 5 0.161472D+01 0.208098 0.479164 Vib (V=0) 6 0.144452D+01 0.159724 0.367777 Vib (V=0) 7 0.135324D+01 0.131374 0.302499 Vib (V=0) 8 0.120192D+01 0.079877 0.183924 Vib (V=0) 9 0.109437D+01 0.039166 0.090183 Vib (V=0) 10 0.107995D+01 0.033405 0.076917 Vib (V=0) 11 0.106067D+01 0.025582 0.058904 Vib (V=0) 12 0.105983D+01 0.025237 0.058109 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640686D+06 5.806645 13.370294 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009362 0.000002419 0.000003575 2 6 -0.000010154 0.000004301 0.000008861 3 6 0.000018876 0.000012170 -0.000008272 4 1 -0.000013333 -0.000003698 0.000005947 5 6 0.000006227 0.000001872 0.000002243 6 1 0.000001061 -0.000000631 -0.000002017 7 1 -0.000003139 -0.000000228 0.000001797 8 1 0.000002923 0.000000639 -0.000001275 9 6 0.000000105 -0.000003007 0.000004552 10 1 -0.000005044 0.000000730 -0.000003402 11 1 0.000001689 -0.000001332 0.000000425 12 6 0.000005449 -0.000000270 -0.000004824 13 1 -0.000001616 -0.000000209 -0.000001109 14 1 0.000000044 0.000000236 -0.000000549 15 6 -0.000004120 0.000003475 -0.000003410 16 1 -0.000000046 -0.000000184 0.000000551 17 6 0.000011602 -0.000003694 0.000002026 18 1 0.000000564 -0.000000265 -0.000000367 19 8 -0.000005476 -0.000005758 0.000001057 20 8 -0.000001467 -0.000003084 -0.000017877 21 6 -0.000000801 -0.000005661 0.000001396 22 1 0.000004888 0.000002661 0.000009331 23 1 0.000001130 -0.000000482 0.000001339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018876 RMS 0.000005461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10731 0.00155 0.00159 0.00214 0.00472 Eigenvalues --- 0.00511 0.01131 0.01574 0.01923 0.02144 Eigenvalues --- 0.02292 0.02916 0.03656 0.04158 0.04248 Eigenvalues --- 0.04545 0.05191 0.05320 0.05424 0.05961 Eigenvalues --- 0.05986 0.06410 0.07134 0.07570 0.08729 Eigenvalues --- 0.08797 0.09705 0.10511 0.11661 0.12872 Eigenvalues --- 0.13615 0.14670 0.15469 0.15993 0.17396 Eigenvalues --- 0.19046 0.19319 0.21473 0.22241 0.23048 Eigenvalues --- 0.24660 0.33179 0.37332 0.37349 0.42584 Eigenvalues --- 0.51175 0.54230 0.59793 0.62987 0.72215 Eigenvalues --- 0.75214 0.76356 0.77513 0.79776 0.84387 Eigenvalues --- 0.86548 0.87893 0.92136 0.97635 1.05782 Eigenvalues --- 1.07383 1.22777 1.24954 Eigenvalue 1 is -1.07D-01 should be greater than 0.000000 Eigenvector: X5 X3 X2 X1 Z5 1 0.40383 0.40351 -0.39530 -0.39491 -0.28614 Z3 Z2 Z1 Y3 Y5 1 -0.28589 0.16237 0.16214 0.13298 -0.13294 Angle between quadratic step and forces= 70.42 degrees. Linear search not attempted -- first point. TrRot= 0.000016 -0.000014 -0.000020 -0.000007 0.000005 -0.000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.25745 -0.00001 0.00000 0.00055 0.00053 -2.25692 Y1 -2.57864 0.00000 0.00000 0.00023 0.00025 -2.57839 Z1 0.14745 0.00000 0.00000 -0.00020 -0.00020 0.14725 X2 -2.25554 -0.00001 0.00000 -0.00070 -0.00065 -2.25619 Y2 2.57858 0.00000 0.00000 0.00026 0.00028 2.57886 Z2 0.14825 0.00001 0.00000 0.00038 0.00037 0.14862 X3 1.43355 0.00002 0.00000 -0.00016 -0.00017 1.43339 Y3 -1.31225 0.00001 0.00000 -0.00001 -0.00004 -1.31229 Z3 -1.83546 -0.00001 0.00000 0.00007 0.00005 -1.83541 X4 0.95670 -0.00001 0.00000 -0.00048 -0.00052 0.95618 Y4 -2.54011 0.00000 0.00000 -0.00010 -0.00013 -2.54024 Z4 -3.38762 0.00001 0.00000 0.00026 0.00023 -3.38739 X5 1.43343 0.00001 0.00000 0.00028 0.00030 1.43373 Y5 1.31296 0.00000 0.00000 -0.00009 -0.00012 1.31284 Z5 -1.83450 0.00000 0.00000 -0.00019 -0.00021 -1.83471 X6 0.95688 0.00000 0.00000 -0.00005 -0.00001 0.95687 Y6 2.54181 0.00000 0.00000 -0.00005 -0.00008 2.54174 Z6 -3.38597 0.00000 0.00000 -0.00004 -0.00007 -3.38604 X7 -2.05570 0.00000 0.00000 -0.00095 -0.00087 -2.05657 Y7 4.61978 0.00000 0.00000 0.00028 0.00030 4.62007 Z7 -0.02249 0.00000 0.00000 0.00046 0.00045 -0.02205 X8 -2.05887 0.00000 0.00000 0.00105 0.00101 -2.05786 Y8 -4.61987 0.00000 0.00000 0.00029 0.00031 -4.61957 Z8 -0.02416 0.00000 0.00000 -0.00034 -0.00035 -0.02451 X9 -1.49694 0.00000 0.00000 -0.00017 -0.00012 -1.49706 Y9 1.47157 0.00000 0.00000 0.00015 0.00016 1.47173 Z9 2.67744 0.00000 0.00000 0.00015 0.00014 2.67757 X10 0.34260 -0.00001 0.00000 -0.00016 -0.00010 0.34250 Y10 2.23534 0.00000 0.00000 0.00032 0.00030 2.23564 Z10 3.24211 0.00000 0.00000 -0.00011 -0.00013 3.24198 X11 -2.84860 0.00000 0.00000 0.00002 0.00009 -2.84851 Y11 2.15721 0.00000 0.00000 -0.00008 -0.00005 2.15716 Z11 4.09700 0.00000 0.00000 0.00044 0.00044 4.09743 X12 -1.49756 0.00001 0.00000 0.00008 0.00010 -1.49746 Y12 -1.47298 0.00000 0.00000 0.00016 0.00017 -1.47281 Z12 2.67684 0.00000 0.00000 -0.00004 -0.00005 2.67679 X13 0.34188 0.00000 0.00000 0.00001 0.00002 0.34190 Y13 -2.23777 0.00000 0.00000 0.00026 0.00024 -2.23753 Z13 3.24048 0.00000 0.00000 0.00030 0.00028 3.24076 X14 -2.84891 0.00000 0.00000 -0.00018 -0.00017 -2.84909 Y14 -2.15863 0.00000 0.00000 -0.00003 0.00000 -2.15863 Z14 4.09669 0.00000 0.00000 -0.00039 -0.00039 4.09630 X15 -3.98628 0.00000 0.00000 -0.00018 -0.00015 -3.98643 Y15 1.33101 0.00000 0.00000 0.00001 0.00005 1.33106 Z15 -1.37294 0.00000 0.00000 0.00010 0.00010 -1.37283 X16 -5.00568 0.00000 0.00000 -0.00035 -0.00032 -5.00600 Y16 2.35299 0.00000 0.00000 -0.00007 -0.00002 2.35297 Z16 -2.83784 0.00000 0.00000 0.00017 0.00018 -2.83766 X17 -3.98715 0.00001 0.00000 0.00036 0.00035 -3.98680 Y17 -1.32929 0.00000 0.00000 -0.00003 0.00001 -1.32929 Z17 -1.37340 0.00000 0.00000 -0.00014 -0.00014 -1.37354 X18 -5.00730 0.00000 0.00000 0.00067 0.00064 -5.00666 Y18 -2.35009 0.00000 0.00000 -0.00009 -0.00004 -2.35013 Z18 -2.83861 0.00000 0.00000 -0.00031 -0.00031 -2.83891 X19 3.43162 -0.00001 0.00000 -0.00029 -0.00030 3.43132 Y19 -2.16938 -0.00001 0.00000 -0.00022 -0.00028 -2.16966 Z19 -0.35176 0.00000 0.00000 0.00016 0.00012 -0.35164 X20 3.43137 0.00000 0.00000 0.00048 0.00052 3.43189 Y20 2.16917 0.00000 0.00000 -0.00022 -0.00028 2.16889 Z20 -0.34995 -0.00002 0.00000 -0.00049 -0.00053 -0.35048 X21 4.54314 0.00000 0.00000 -0.00003 -0.00001 4.54313 Y21 -0.00050 -0.00001 0.00000 -0.00027 -0.00034 -0.00084 Z21 0.79116 0.00000 0.00000 -0.00001 -0.00005 0.79111 X22 4.15734 0.00000 0.00000 -0.00020 -0.00017 4.15717 Y22 -0.00142 0.00000 0.00000 0.00016 0.00009 -0.00134 Z22 2.83115 0.00001 0.00000 -0.00001 -0.00005 2.83109 X23 6.59047 0.00000 0.00000 0.00000 0.00001 6.59049 Y23 -0.00027 0.00000 0.00000 -0.00065 -0.00075 -0.00102 Z23 0.45394 0.00000 0.00000 0.00021 0.00016 0.45409 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000318 0.001200 YES Predicted change in Energy=-2.575248D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-140|Freq|RB3LYP|6-31G(d)|C9H12O2|DY815|25-F eb-2018|0||# freq b3lyp/6-31g(d) geom=connectivity gfprint integral=gr id=ultrafine pop=full||Title Card Required||0,1|C,-1.194593,-1.364555, 0.078028|C,-1.19358,1.364527,0.078448|C,0.758604,-0.694411,-0.971284|H ,0.506263,-1.344168,-1.792653|C,0.758538,0.694786,-0.970774|H,0.50636, 1.345068,-1.79178|H,-1.087829,2.44468,-0.011903|H,-1.089507,-2.444732, -0.012784|C,-0.792147,0.778721,1.416839|H,0.181296,1.182891,1.71565|H, -1.507416,1.141546,2.168039|C,-0.792472,-0.779469,1.416521|H,0.180915, -1.184178,1.71479|H,-1.50758,-1.142298,2.167876|C,-2.109447,0.704339,- 0.726528|H,-2.648892,1.245147,-1.501719|C,-2.109911,-0.703432,-0.72677 2|H,-2.649748,-1.243614,-1.502127|O,1.815934,-1.147987,-0.186143|O,1.8 15805,1.147875,-0.185185|C,2.404128,-0.000263,0.418663|H,2.19997,-0.00 0754,1.498179|H,3.487528,-0.000142,0.240214||Version=EM64W-G09RevD.01| 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 18:32:29 2018.