Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043274/Gau-15344.inp" -scrdir="/home/scan-user-1/run/10043274/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 15345. 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: ES64L-G09RevD.01 24-Apr-2013 27-Jan-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1144416.cx1/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full gfprint ---------------------------------------------------------------------- 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=101,11=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 1.19128 1.36403 0.07878 C 1.19157 -1.36405 0.07854 H 1.08723 -2.44359 -0.0127 H 1.08672 2.44357 -0.01221 C 0.78719 -0.77903 1.4161 H -0.18608 -1.18384 1.71201 H 1.50058 -1.14213 2.16758 C 0.78725 0.77866 1.4163 H -0.18588 1.18345 1.7127 H 1.50098 1.14151 2.16758 C -0.75579 0.69493 -0.97231 C -2.40207 -0.00007 0.41752 C -0.75579 -0.69475 -0.97249 H -0.50084 1.34266 -1.79389 H -2.19841 -0.00021 1.49751 H -3.48578 -0.00005 0.2399 H -0.50076 -1.34232 -1.79417 O -1.81317 1.14795 -0.18692 O -1.81318 -1.14795 -0.18723 C 2.11029 0.70361 -0.72298 H 2.65327 1.24448 -1.49455 C 2.11044 -0.70327 -0.7231 H 2.65355 -1.2439 -1.49474 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 1.191280 1.364029 0.078784 2 6 0 1.191570 -1.364047 0.078544 3 1 0 1.087231 -2.443587 -0.012702 4 1 0 1.086717 2.443568 -0.012206 5 6 0 0.787185 -0.779031 1.416101 6 1 0 -0.186075 -1.183838 1.712009 7 1 0 1.500584 -1.142134 2.167575 8 6 0 0.787245 0.778664 1.416298 9 1 0 -0.185878 1.183448 1.712702 10 1 0 1.500982 1.141509 2.167579 11 6 0 -0.755794 0.694932 -0.972311 12 6 0 -2.402069 -0.000070 0.417522 13 6 0 -0.755787 -0.694753 -0.972486 14 1 0 -0.500844 1.342655 -1.793889 15 1 0 -2.198408 -0.000212 1.497505 16 1 0 -3.485781 -0.000045 0.239898 17 1 0 -0.500763 -1.342315 -1.794169 18 8 0 -1.813165 1.147953 -0.186920 19 8 0 -1.813175 -1.147952 -0.187231 20 6 0 2.110289 0.703610 -0.722984 21 1 0 2.653265 1.244484 -1.494546 22 6 0 2.110439 -0.703273 -0.723104 23 1 0 2.653553 -1.243902 -1.494739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728076 0.000000 3 H 3.810136 1.088402 0.000000 4 H 1.088401 3.810139 4.887155 0.000000 5 C 2.558206 1.514870 2.214103 3.537644 0.000000 6 H 3.325080 2.144432 2.486545 4.213193 1.094836 7 H 3.277128 2.123390 2.572596 4.216633 1.097950 8 C 1.514873 2.558178 3.537645 2.214094 1.557695 9 H 2.144496 3.325292 4.213456 2.486505 2.210463 10 H 2.123322 3.276830 4.216364 2.572632 2.182361 11 C 2.311620 3.022568 3.764026 2.715580 3.202790 12 C 3.858454 3.858702 4.281481 4.281082 3.431513 13 C 3.022387 2.311886 2.715938 3.763777 2.844857 14 H 2.524014 3.700879 4.475515 2.628070 4.057660 15 H 3.919682 3.919878 4.364199 4.363867 3.086576 16 H 4.874583 4.874849 5.191064 5.190620 4.499835 17 H 3.700711 2.524186 2.628336 4.475309 3.504559 18 O 3.023901 3.925436 4.619720 3.180953 3.611754 19 O 3.925247 3.024207 3.181428 4.619418 3.077117 20 C 1.386926 2.400354 3.384671 2.140177 2.919677 21 H 2.151060 3.378698 4.272024 2.467632 4.006087 22 C 2.400336 1.386933 2.140168 3.384670 2.516533 23 H 3.378686 2.151058 2.467599 4.272039 3.488900 6 7 8 9 10 6 H 0.000000 7 H 1.747598 0.000000 8 C 2.210478 2.182369 0.000000 9 H 2.367286 2.908504 1.094840 0.000000 10 H 2.908770 2.283643 1.097953 1.747618 0.000000 11 C 3.325647 4.280764 2.844896 2.787965 3.892477 12 C 2.826240 4.426929 3.431575 2.826607 4.427156 13 C 2.787524 3.892473 3.202842 3.326059 4.280756 14 H 4.332847 5.086559 3.504648 3.524306 4.443084 15 H 2.344454 3.928807 3.086643 2.344704 3.929124 16 H 3.802175 5.466639 4.499895 3.802521 5.466892 17 H 3.523837 4.443071 4.057661 4.333218 5.086434 18 O 3.419152 4.665734 3.077144 2.501577 4.065375 19 O 2.501171 4.065236 3.611833 3.419542 4.665876 20 C 3.842517 3.483367 2.516467 3.381596 2.986363 21 H 4.923474 4.520592 3.488844 4.283795 3.840510 22 C 3.381523 2.986729 2.919593 3.842647 3.482916 23 H 4.283728 3.840864 4.005997 4.923624 4.520086 11 12 13 14 15 11 C 0.000000 12 C 2.263821 0.000000 13 C 1.389685 2.263835 0.000000 14 H 1.076817 3.210593 2.211500 0.000000 15 H 2.943527 1.099018 2.943535 3.939326 0.000000 16 H 3.066802 1.098172 3.066816 3.853438 1.799696 17 H 2.211530 3.210633 1.076818 2.684970 3.939335 18 O 1.392875 1.424821 2.265111 2.083853 2.074604 19 O 2.265089 1.424835 1.392869 3.241402 2.074620 20 C 2.876920 4.707154 3.198759 2.893654 4.898041 21 H 3.492337 5.546289 3.956618 3.169802 5.834412 22 C 3.198808 4.707255 2.877067 3.485857 4.898118 23 H 3.956723 5.546456 3.492551 4.090231 5.834536 16 17 18 19 20 16 H 0.000000 17 H 3.853498 0.000000 18 O 2.073094 3.241463 0.000000 19 O 2.073099 2.083855 2.295905 0.000000 20 C 5.721737 3.485805 3.984758 4.371371 0.000000 21 H 6.499618 4.090134 4.654911 5.232773 1.087509 22 C 5.721851 2.893774 4.371407 3.984927 1.406883 23 H 6.499813 3.170024 5.232870 4.655152 2.164150 21 22 23 21 H 0.000000 22 C 2.164149 0.000000 23 H 2.488386 1.087508 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 1.191280 1.364029 0.078784 2 6 0 1.191570 -1.364047 0.078544 3 1 0 1.087231 -2.443587 -0.012702 4 1 0 1.086717 2.443568 -0.012206 5 6 0 0.787185 -0.779031 1.416101 6 1 0 -0.186075 -1.183838 1.712009 7 1 0 1.500584 -1.142134 2.167575 8 6 0 0.787245 0.778664 1.416298 9 1 0 -0.185878 1.183448 1.712702 10 1 0 1.500982 1.141509 2.167579 11 6 0 -0.755794 0.694932 -0.972311 12 6 0 -2.402069 -0.000070 0.417522 13 6 0 -0.755787 -0.694753 -0.972486 14 1 0 -0.500844 1.342655 -1.793889 15 1 0 -2.198408 -0.000212 1.497505 16 1 0 -3.485781 -0.000045 0.239898 17 1 0 -0.500763 -1.342315 -1.794169 18 8 0 -1.813165 1.147953 -0.186920 19 8 0 -1.813175 -1.147952 -0.187231 20 6 0 2.110289 0.703610 -0.722984 21 1 0 2.653265 1.244484 -1.494546 22 6 0 2.110439 -0.703273 -0.723104 23 1 0 2.653553 -1.243902 -1.494739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116120 1.0147240 0.9502860 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.251192685170 2.577641139872 0.148880344971 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 2.251192685170 2.577641139872 0.148880344971 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 2.251192685170 2.577641139872 0.148880344971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.251192685170 2.577641139872 0.148880344971 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.251740723577 -2.577675369824 0.148426810699 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 2.251740723577 -2.577675369824 0.148426810699 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 2.251740723577 -2.577675369824 0.148426810699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.251740723577 -2.577675369824 0.148426810699 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 2.054568595653 -4.617710320001 -0.024003140022 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 2.054568595653 -4.617710320001 -0.024003140022 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 11 P 1 bf 33 - 35 2.054568595653 -4.617710320001 -0.024003140022 0.1100000000D+01 0.1000000000D+01 Atom H4 Shell 12 S 3 bf 36 - 36 2.053597244482 4.617674198958 -0.023065835860 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 13 S 1 bf 37 - 37 2.053597244482 4.617674198958 -0.023065835860 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 14 P 1 bf 38 - 40 2.053597244482 4.617674198958 -0.023065835860 0.1100000000D+01 0.1000000000D+01 Atom C5 Shell 15 S 6 bf 41 - 41 1.487563817507 -1.472155349111 2.676043227824 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 42 - 45 1.487563817507 -1.472155349111 2.676043227824 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 46 - 49 1.487563817507 -1.472155349111 2.676043227824 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 18 D 1 bf 50 - 55 1.487563817507 -1.472155349111 2.676043227824 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 56 - 56 -0.351631035940 -2.237129722146 3.235228308354 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 57 - 57 -0.351631035940 -2.237129722146 3.235228308354 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 21 P 1 bf 58 - 60 -0.351631035940 -2.237129722146 3.235228308354 0.1100000000D+01 0.1000000000D+01 Atom H7 Shell 22 S 3 bf 61 - 61 2.835692553355 -2.158320572478 4.096123283808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 23 S 1 bf 62 - 62 2.835692553355 -2.158320572478 4.096123283808 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 24 P 1 bf 63 - 65 2.835692553355 -2.158320572478 4.096123283808 0.1100000000D+01 0.1000000000D+01 Atom C8 Shell 25 S 6 bf 66 - 66 1.487677190895 1.471461599455 2.676415503872 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 C8 Shell 26 SP 3 bf 67 - 70 1.487677190895 1.471461599455 2.676415503872 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 C8 Shell 27 SP 1 bf 71 - 74 1.487677190895 1.471461599455 2.676415503872 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 28 D 1 bf 75 - 80 1.487677190895 1.471461599455 2.676415503872 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 81 - 81 -0.351258775363 2.236392496069 3.236537888564 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 82 - 82 -0.351258775363 2.236392496069 3.236537888564 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 31 P 1 bf 83 - 85 -0.351258775363 2.236392496069 3.236537888564 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 32 S 3 bf 86 - 86 2.836444649431 2.157139282806 4.096130842712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 33 S 1 bf 87 - 87 2.836444649431 2.157139282806 4.096130842712 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 34 P 1 bf 88 - 90 2.836444649431 2.157139282806 4.096130842712 0.1100000000D+01 0.1000000000D+01 Atom C11 Shell 35 S 6 bf 91 - 91 -1.428243930920 1.313231040812 -1.837401344674 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 C11 Shell 36 SP 3 bf 92 - 95 -1.428243930920 1.313231040812 -1.837401344674 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 C11 Shell 37 SP 1 bf 96 - 99 -1.428243930920 1.313231040812 -1.837401344674 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 38 D 1 bf 100 - 105 -1.428243930920 1.313231040812 -1.837401344674 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 39 S 6 bf 106 - 106 -4.539252815794 -0.000132411755 0.789002395773 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 40 SP 3 bf 107 - 110 -4.539252815794 -0.000132411755 0.789002395773 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 41 SP 1 bf 111 - 114 -4.539252815794 -0.000132411755 0.789002395773 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 42 D 1 bf 115 - 120 -4.539252815794 -0.000132411755 0.789002395773 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 43 S 6 bf 121 - 121 -1.428230693755 -1.312893020167 -1.837732046747 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 C13 Shell 44 SP 3 bf 122 - 125 -1.428230693755 -1.312893020167 -1.837732046747 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 C13 Shell 45 SP 1 bf 126 - 129 -1.428230693755 -1.312893020167 -1.837732046747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 46 D 1 bf 130 - 135 -1.428230693755 -1.312893020167 -1.837732046747 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 47 S 3 bf 136 - 136 -0.946458257574 2.537250122449 -3.389958761478 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 48 S 1 bf 137 - 137 -0.946458257574 2.537250122449 -3.389958761478 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 49 P 1 bf 138 - 140 -0.946458257574 2.537250122449 -3.389958761478 0.1100000000D+01 0.1000000000D+01 Atom H15 Shell 50 S 3 bf 141 - 141 -4.154389301843 -0.000400751535 2.829874493945 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 51 S 1 bf 142 - 142 -4.154389301843 -0.000400751535 2.829874493945 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 52 P 1 bf 143 - 145 -4.154389301843 -0.000400751535 2.829874493945 0.1100000000D+01 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 146 - 146 -6.587171702716 -0.000085175684 0.453341681145 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 147 - 147 -6.587171702716 -0.000085175684 0.453341681145 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 55 P 1 bf 148 - 150 -6.587171702716 -0.000085175684 0.453341681145 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 56 S 3 bf 151 - 151 -0.946305172210 -2.536607852564 -3.390487884795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 57 S 1 bf 152 - 152 -0.946305172210 -2.536607852564 -3.390487884795 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 58 P 1 bf 153 - 155 -0.946305172210 -2.536607852564 -3.390487884795 0.1100000000D+01 0.1000000000D+01 Atom O18 Shell 59 S 6 bf 156 - 156 -3.426385544736 2.169316656348 -0.353227447441 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 O18 Shell 60 SP 3 bf 157 - 160 -3.426385544736 2.169316656348 -0.353227447441 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 O18 Shell 61 SP 1 bf 161 - 164 -3.426385544736 2.169316656348 -0.353227447441 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 62 D 1 bf 165 - 170 -3.426385544736 2.169316656348 -0.353227447441 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 63 S 6 bf 171 - 171 -3.426404426992 -2.169315020775 -0.353815152268 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 64 SP 3 bf 172 - 175 -3.426404426992 -2.169315020775 -0.353815152268 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 65 SP 1 bf 176 - 179 -3.426404426992 -2.169315020775 -0.353815152268 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 66 D 1 bf 180 - 185 -3.426404426992 -2.169315020775 -0.353815152268 0.8000000000D+00 0.1000000000D+01 Atom C20 Shell 67 S 6 bf 186 - 186 3.987868013143 1.329630102924 -1.366241597140 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 C20 Shell 68 SP 3 bf 187 - 190 3.987868013143 1.329630102924 -1.366241597140 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 C20 Shell 69 SP 1 bf 191 - 194 3.987868013143 1.329630102924 -1.366241597140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C20 Shell 70 D 1 bf 195 - 200 3.987868013143 1.329630102924 -1.366241597140 0.8000000000D+00 0.1000000000D+01 Atom H21 Shell 71 S 3 bf 201 - 201 5.013943946338 2.351733838871 -2.824282471682 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 72 S 1 bf 202 - 202 5.013943946338 2.351733838871 -2.824282471682 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 73 P 1 bf 203 - 205 5.013943946338 2.351733838871 -2.824282471682 0.1100000000D+01 0.1000000000D+01 Atom C22 Shell 74 S 6 bf 206 - 206 3.988151481257 -1.328993468088 -1.366468364276 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 C22 Shell 75 SP 3 bf 207 - 210 3.988151481257 -1.328993468088 -1.366468364276 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 C22 Shell 76 SP 1 bf 211 - 214 3.988151481257 -1.328993468088 -1.366468364276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C22 Shell 77 D 1 bf 215 - 220 3.988151481257 -1.328993468088 -1.366468364276 0.8000000000D+00 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 5.014488203727 -2.350634214034 -2.824647188825 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 5.014488203727 -2.350634214034 -2.824647188825 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 5.014488203727 -2.350634214034 -2.824647188825 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8667460226 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= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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=329172976. 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) = -500.506565048 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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=329008707. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.31D-12 2.51D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.11D-15 6.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-15 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58460 -0.53190 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44091 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38389 -0.37337 -0.35541 -0.34900 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12095 0.12311 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22863 0.23590 0.24204 0.24832 Alpha virt. eigenvalues -- 0.30316 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47509 0.48508 0.50603 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54458 0.54648 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61229 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76530 0.78405 0.78729 0.79540 0.81923 Alpha virt. eigenvalues -- 0.83520 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90080 0.91502 Alpha virt. eigenvalues -- 0.92342 0.94175 0.99477 1.00113 1.01423 Alpha virt. eigenvalues -- 1.01444 1.07572 1.08804 1.09965 1.13572 Alpha virt. eigenvalues -- 1.13782 1.17554 1.19386 1.23492 1.25414 Alpha virt. eigenvalues -- 1.32782 1.33256 1.35519 1.37544 1.37718 Alpha virt. eigenvalues -- 1.39082 1.42798 1.45748 1.46389 1.53862 Alpha virt. eigenvalues -- 1.58275 1.62007 1.66130 1.68205 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72681 1.75094 1.82025 1.84668 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86686 1.89240 1.90824 Alpha virt. eigenvalues -- 1.93106 1.93643 1.93852 1.94832 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01520 2.01645 2.04340 2.05465 Alpha virt. eigenvalues -- 2.05646 2.07353 2.09077 2.13135 2.14940 Alpha virt. eigenvalues -- 2.21400 2.25845 2.26458 2.27528 2.29606 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35663 2.37028 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43430 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48158 2.48245 2.50094 2.53533 Alpha virt. eigenvalues -- 2.54171 2.55562 2.58450 2.59447 2.60120 Alpha virt. eigenvalues -- 2.60715 2.63136 2.63888 2.70086 2.72590 Alpha virt. eigenvalues -- 2.73446 2.75381 2.77410 2.77855 2.81133 Alpha virt. eigenvalues -- 2.82603 2.85033 2.85782 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95613 2.97256 3.04671 3.07409 3.11397 Alpha virt. eigenvalues -- 3.24276 3.24911 3.26567 3.26794 3.27986 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75671 4.05929 4.18898 Alpha virt. eigenvalues -- 4.21726 4.35459 4.41708 4.49209 4.52876 Alpha virt. eigenvalues -- 4.57796 4.65496 4.82765 5.03832 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 1 1 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00024 2 2S 0.00008 -0.00013 0.00012 -0.00041 0.00086 3 2PX -0.00001 -0.00002 -0.00004 0.00011 -0.00008 4 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00014 5 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 6 3S -0.00076 0.00089 -0.00081 0.00147 -0.00368 7 3PX 0.00007 0.00013 0.00024 -0.00098 0.00081 8 3PY 0.00036 -0.00033 0.00070 -0.00040 0.00142 9 3PZ -0.00012 -0.00023 -0.00042 0.00006 0.00003 10 4XX -0.00001 0.00003 0.00005 -0.00005 0.00014 11 4YY 0.00001 -0.00002 0.00006 -0.00025 0.00033 12 4ZZ 0.00001 -0.00001 0.00004 -0.00013 0.00021 13 4XY 0.00000 -0.00001 -0.00002 0.00006 -0.00008 14 4XZ 0.00001 -0.00001 0.00003 0.00010 -0.00012 15 4YZ 0.00001 0.00000 0.00002 0.00003 -0.00006 16 2 C 1S -0.00002 0.00000 0.00004 -0.00011 -0.00024 17 2S 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2PY 0.75501 125 2PZ 0.65112 126 3S 0.48419 127 3PX 0.24703 128 3PY 0.16555 129 3PZ 0.26045 130 4XX -0.00806 131 4YY 0.00068 132 4ZZ -0.00738 133 4XY 0.01101 134 4XZ 0.01078 135 4YZ 0.01312 136 14 H 1S 0.53482 137 2S 0.32639 138 3PX 0.00302 139 3PY 0.00433 140 3PZ 0.00614 141 15 H 1S 0.54544 142 2S 0.34422 143 3PX 0.00208 144 3PY 0.00122 145 3PZ 0.00765 146 16 H 1S 0.54470 147 2S 0.33550 148 3PX 0.00783 149 3PY 0.00102 150 3PZ 0.00199 151 17 H 1S 0.53482 152 2S 0.32639 153 3PX 0.00302 154 3PY 0.00433 155 3PZ 0.00614 156 18 O 1S 1.99235 157 2S 0.89798 158 2PX 0.93667 159 2PY 0.96336 160 2PZ 1.01161 161 3S 1.01593 162 3PX 0.52454 163 3PY 0.56225 164 3PZ 0.57283 165 4XX 0.00066 166 4YY -0.00194 167 4ZZ -0.00549 168 4XY 0.00770 169 4XZ 0.00378 170 4YZ 0.00700 171 19 O 1S 1.99235 172 2S 0.89798 173 2PX 0.93666 174 2PY 0.96339 175 2PZ 1.01158 176 3S 1.01593 177 3PX 0.52453 178 3PY 0.56228 179 3PZ 0.57281 180 4XX 0.00066 181 4YY -0.00194 182 4ZZ -0.00549 183 4XY 0.00770 184 4XZ 0.00378 185 4YZ 0.00700 186 20 C 1S 1.99196 187 2S 0.70686 188 2PX 0.64843 189 2PY 0.74715 190 2PZ 0.68007 191 3S 0.49462 192 3PX 0.31229 193 3PY 0.19410 194 3PZ 0.29451 195 4XX -0.01448 196 4YY -0.00121 197 4ZZ -0.01163 198 4XY 0.00853 199 4XZ 0.00465 200 4YZ 0.00943 201 21 H 1S 0.53781 202 2S 0.37695 203 3PX 0.00400 204 3PY 0.00352 205 3PZ 0.00548 206 22 C 1S 1.99196 207 2S 0.70687 208 2PX 0.64842 209 2PY 0.74716 210 2PZ 0.68006 211 3S 0.49462 212 3PX 0.31231 213 3PY 0.19409 214 3PZ 0.29451 215 4XX -0.01448 216 4YY -0.00121 217 4ZZ -0.01163 218 4XY 0.00853 219 4XZ 0.00465 220 4YZ 0.00943 221 23 H 1S 0.53781 222 2S 0.37695 223 3PX 0.00400 224 3PY 0.00352 225 3PZ 0.00548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971127 -0.023911 0.000126 0.372417 -0.034992 0.001530 2 C -0.023911 4.971082 0.372415 0.000126 0.372363 -0.033738 3 H 0.000126 0.372415 0.644885 -0.000005 -0.049691 -0.001261 4 H 0.372417 0.000126 -0.000005 0.644882 0.005246 -0.000161 5 C -0.034992 0.372363 -0.049691 0.005246 4.950591 0.362156 6 H 0.001530 -0.033738 -0.001261 -0.000161 0.362156 0.642340 7 H 0.002438 -0.039888 -0.000944 -0.000120 0.385655 -0.042530 8 C 0.372355 -0.034999 0.005247 -0.049690 0.338146 -0.028221 9 H -0.033726 0.001533 -0.000161 -0.001264 -0.028224 -0.013680 10 H -0.039898 0.002435 -0.000120 -0.000941 -0.033939 0.004605 11 C 0.112289 -0.007047 0.001179 -0.008887 -0.014400 0.000516 12 C 0.000223 0.000223 -0.000030 -0.000030 -0.000352 -0.000770 13 C -0.007048 0.112266 -0.008880 0.001180 -0.004399 -0.010795 14 H -0.018277 0.001023 -0.000035 -0.000750 0.000295 -0.000050 15 H 0.000702 0.000702 0.000012 0.000012 0.000443 -0.002384 16 H -0.000072 -0.000072 0.000000 0.000000 0.000060 0.000255 17 H 0.001023 -0.018265 -0.000748 -0.000035 0.000393 0.000553 18 O -0.010669 -0.000381 -0.000013 0.000538 0.000395 0.000136 19 O -0.000381 -0.010662 0.000538 -0.000013 -0.005151 0.013119 20 C 0.546161 -0.048941 0.007435 -0.041026 -0.029568 0.001088 21 H -0.050187 0.005961 -0.000152 -0.008626 -0.000095 0.000018 22 C -0.048940 0.546199 -0.041025 0.007435 -0.028129 0.003711 23 H 0.005962 -0.050184 -0.008626 -0.000152 0.005510 -0.000209 7 8 9 10 11 12 1 C 0.002438 0.372355 -0.033726 -0.039898 0.112289 0.000223 2 C -0.039888 -0.034999 0.001533 0.002435 -0.007047 0.000223 3 H -0.000944 0.005247 -0.000161 -0.000120 0.001179 -0.000030 4 H -0.000120 -0.049690 -0.001264 -0.000941 -0.008887 -0.000030 5 C 0.385655 0.338146 -0.028224 -0.033939 -0.014400 -0.000352 6 H -0.042530 -0.028221 -0.013680 0.004605 0.000516 -0.000770 7 H 0.636243 -0.033941 0.004604 -0.014117 0.000382 -0.000020 8 C -0.033941 4.950583 0.362163 0.385657 -0.004411 -0.000351 9 H 0.004604 0.362163 0.642324 -0.042525 -0.010780 -0.000768 10 H -0.014117 0.385657 -0.042525 0.636236 0.001980 -0.000020 11 C 0.000382 -0.004411 -0.010780 0.001980 4.864822 -0.056682 12 C -0.000020 -0.000351 -0.000768 -0.000020 -0.056682 4.546172 13 C 0.001980 -0.014406 0.000517 0.000382 0.487567 -0.056680 14 H 0.000004 0.000395 0.000552 -0.000067 0.393096 0.005403 15 H 0.000089 0.000440 -0.002379 0.000089 0.004751 0.371228 16 H -0.000002 0.000060 0.000254 -0.000002 0.003812 0.376641 17 H -0.000067 0.000296 -0.000050 0.000004 -0.041981 0.005403 18 O -0.000028 -0.005142 0.013105 0.000032 0.227815 0.255535 19 O 0.000032 0.000396 0.000136 -0.000028 -0.039776 0.255532 20 C 0.001735 -0.028126 0.003713 -0.006033 -0.017750 -0.000122 21 H -0.000001 0.005509 -0.000209 -0.000043 0.000521 0.000000 22 C -0.006026 -0.029565 0.001087 0.001737 -0.022314 -0.000122 23 H -0.000043 -0.000096 0.000018 -0.000001 -0.000046 0.000000 13 14 15 16 17 18 1 C -0.007048 -0.018277 0.000702 -0.000072 0.001023 -0.010669 2 C 0.112266 0.001023 0.000702 -0.000072 -0.018265 -0.000381 3 H -0.008880 -0.000035 0.000012 0.000000 -0.000748 -0.000013 4 H 0.001180 -0.000750 0.000012 0.000000 -0.000035 0.000538 5 C -0.004399 0.000295 0.000443 0.000060 0.000393 0.000395 6 H -0.010795 -0.000050 -0.002384 0.000255 0.000553 0.000136 7 H 0.001980 0.000004 0.000089 -0.000002 -0.000067 -0.000028 8 C -0.014406 0.000395 0.000440 0.000060 0.000296 -0.005142 9 H 0.000517 0.000552 -0.002379 0.000254 -0.000050 0.013105 10 H 0.000382 -0.000067 0.000089 -0.000002 0.000004 0.000032 11 C 0.487567 0.393096 0.004751 0.003812 -0.041981 0.227815 12 C -0.056680 0.005403 0.371228 0.376641 0.005403 0.255535 13 C 4.864816 -0.041983 0.004751 0.003813 0.393092 -0.039773 14 H -0.041983 0.570504 -0.000396 0.000072 -0.000317 -0.035464 15 H 0.004751 -0.000396 0.698700 -0.074250 -0.000396 -0.050688 16 H 0.003813 0.000072 -0.074250 0.650515 0.000072 -0.035061 17 H 0.393092 -0.000317 -0.000396 0.000072 0.570491 0.002530 18 O -0.039773 -0.035464 -0.050688 -0.035061 0.002530 8.207632 19 O 0.227822 0.002530 -0.050686 -0.035060 -0.035463 -0.042332 20 C -0.022324 -0.004306 -0.000063 0.000006 0.002088 0.000583 21 H -0.000046 0.000358 0.000000 0.000000 0.000019 -0.000015 22 C -0.017727 0.002087 -0.000063 0.000006 -0.004304 0.000486 23 H 0.000522 0.000019 0.000000 0.000000 0.000358 0.000001 19 20 21 22 23 1 C -0.000381 0.546161 -0.050187 -0.048940 0.005962 2 C -0.010662 -0.048941 0.005961 0.546199 -0.050184 3 H 0.000538 0.007435 -0.000152 -0.041025 -0.008626 4 H -0.000013 -0.041026 -0.008626 0.007435 -0.000152 5 C -0.005151 -0.029568 -0.000095 -0.028129 0.005510 6 H 0.013119 0.001088 0.000018 0.003711 -0.000209 7 H 0.000032 0.001735 -0.000001 -0.006026 -0.000043 8 C 0.000396 -0.028126 0.005509 -0.029565 -0.000096 9 H 0.000136 0.003713 -0.000209 0.001087 0.000018 10 H -0.000028 -0.006033 -0.000043 0.001737 -0.000001 11 C -0.039776 -0.017750 0.000521 -0.022314 -0.000046 12 C 0.255532 -0.000122 0.000000 -0.000122 0.000000 13 C 0.227822 -0.022324 -0.000046 -0.017727 0.000522 14 H 0.002530 -0.004306 0.000358 0.002087 0.000019 15 H -0.050686 -0.000063 0.000000 -0.000063 0.000000 16 H -0.035060 0.000006 0.000000 0.000006 0.000000 17 H -0.035463 0.002088 0.000019 -0.004304 0.000358 18 O -0.042332 0.000583 -0.000015 0.000486 0.000001 19 O 8.207613 0.000486 0.000001 0.000582 -0.000014 20 C 0.000486 4.861670 0.376961 0.511642 -0.050026 21 H 0.000001 0.376961 0.655787 -0.050024 -0.007978 22 C 0.000582 0.511642 -0.050024 4.861592 0.376960 23 H -0.000014 -0.050026 -0.007978 0.376960 0.655786 Mulliken charges: 1 1 C -0.118251 2 C -0.118239 3 H 0.079856 4 H 0.079865 5 C -0.192312 6 H 0.103775 7 H 0.104564 8 C -0.192296 9 H 0.103762 10 H 0.104575 11 C 0.125345 12 C 0.299588 13 C 0.125355 14 H 0.125306 15 H 0.099385 16 H 0.108955 17 H 0.125304 18 O -0.489224 19 O -0.489221 20 C -0.065284 21 H 0.072238 22 C -0.065287 23 H 0.072241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038386 2 C -0.038383 5 C 0.016027 8 C 0.016041 11 C 0.250651 12 C 0.507928 13 C 0.250658 18 O -0.489224 19 O -0.489221 20 C 0.006954 22 C 0.006954 APT charges: 1 1 C 0.121146 2 C 0.121081 3 H -0.025333 4 H -0.025323 5 C 0.066254 6 H -0.019688 7 H -0.040479 8 C 0.066264 9 H -0.019700 10 H -0.040480 11 C 0.343609 12 C 0.781670 13 C 0.343643 14 H 0.009959 15 H -0.067909 16 H -0.076068 17 H 0.009966 18 O -0.676962 19 O -0.677040 20 C -0.101190 21 H 0.003830 22 C -0.101079 23 H 0.003830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095823 2 C 0.095747 5 C 0.006086 8 C 0.006084 11 C 0.353568 12 C 0.637693 13 C 0.353609 18 O -0.676962 19 O -0.677040 20 C -0.097361 22 C -0.097249 Electronic spatial extent (au): = 1460.8432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3012 Y= 0.0001 Z= -0.2277 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0162 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5794 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5326 YY= -1.8177 ZZ= 3.3502 XY= -0.0001 XZ= -2.5794 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3714 YYY= 0.0015 ZZZ= -4.4623 XYY= 4.5795 XXY= -0.0013 XXZ= 2.4188 XZZ= -4.3621 YZZ= -0.0004 YYZ= -4.5690 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.8011 YYYY= -454.4619 ZZZZ= -400.8163 XXXY= 0.0008 XXXZ= -25.0800 YYYX= -0.0024 YYYZ= -0.0010 ZZZX= 1.5749 ZZZY= 0.0023 XXYY= -270.1152 XXZZ= -230.5282 YYZZ= -137.1141 XXYZ= -0.0022 YYXZ= -2.4997 ZZXY= -0.0010 N-N= 6.508667460226D+02 E-N=-2.466747750251D+03 KE= 4.958816632132D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177409 29.026237 2 O -19.177403 29.026358 3 O -10.293248 15.889054 4 O -10.239129 15.881495 5 O -10.238550 15.892767 6 O -10.186750 15.890830 7 O -10.186727 15.884933 8 O -10.180606 15.883420 9 O -10.180429 15.890072 10 O -10.169520 15.876467 11 O -10.169015 15.886374 12 O -1.107428 2.299111 13 O -1.013462 2.787818 14 O -0.829598 1.403787 15 O -0.766034 1.725797 16 O -0.733956 1.479822 17 O -0.728921 1.518944 18 O -0.643853 1.896829 19 O -0.614331 1.758656 20 O -0.603901 1.461993 21 O -0.584604 1.411768 22 O -0.531905 1.336038 23 O -0.511246 1.177416 24 O -0.493637 0.993013 25 O -0.469478 1.355140 26 O -0.446221 1.569113 27 O -0.443177 1.216120 28 O -0.440906 1.502138 29 O -0.405889 1.356197 30 O -0.397287 1.211957 31 O -0.389299 1.709669 32 O -0.383895 1.292419 33 O -0.373365 1.586335 34 O -0.355405 2.366189 35 O -0.349000 1.408426 36 O -0.328274 1.781405 37 O -0.319072 1.470212 38 O -0.316850 1.391165 39 O -0.286389 1.369370 40 O -0.198398 1.279149 41 O -0.186155 1.796827 42 V -0.007626 1.480664 43 V 0.009540 1.671252 44 V 0.083589 0.941450 45 V 0.112349 0.986941 46 V 0.118038 1.785958 47 V 0.120945 1.828747 48 V 0.123106 0.999714 49 V 0.135344 1.073490 50 V 0.143720 1.562868 51 V 0.145463 1.037737 52 V 0.163160 1.617862 53 V 0.171300 1.396840 54 V 0.177261 1.369825 55 V 0.192687 1.270968 56 V 0.196990 2.347170 57 V 0.203313 1.218433 58 V 0.228626 1.305159 59 V 0.235898 1.139626 60 V 0.242043 1.407006 61 V 0.248322 1.431241 62 V 0.303164 1.679663 63 V 0.311641 1.474996 64 V 0.324705 1.763750 65 V 0.368500 2.506197 66 V 0.429411 1.911077 67 V 0.471059 1.799971 68 V 0.475089 1.839874 69 V 0.485078 1.593931 70 V 0.506030 1.998336 71 V 0.520063 2.130042 72 V 0.544546 2.495667 73 V 0.544579 1.918538 74 V 0.546485 1.917765 75 V 0.567828 2.362919 76 V 0.576831 2.179767 77 V 0.603927 2.293907 78 V 0.607723 1.954699 79 V 0.612286 1.907002 80 V 0.631360 2.375985 81 V 0.661818 2.527819 82 V 0.675160 2.540636 83 V 0.703914 2.359694 84 V 0.716056 2.416885 85 V 0.735504 2.508913 86 V 0.747979 2.574671 87 V 0.765304 2.165010 88 V 0.784046 2.361043 89 V 0.787291 2.564251 90 V 0.795397 2.382439 91 V 0.819232 2.476494 92 V 0.835196 2.290523 93 V 0.836253 2.666250 94 V 0.847624 2.529177 95 V 0.860023 2.460679 96 V 0.863661 2.556772 97 V 0.867832 2.411534 98 V 0.872105 2.752407 99 V 0.879188 2.409423 100 V 0.900804 2.602773 101 V 0.915023 2.639588 102 V 0.923423 2.492881 103 V 0.941753 2.594377 104 V 0.994766 2.296250 105 V 1.001129 2.224621 106 V 1.014226 2.834081 107 V 1.014440 2.337008 108 V 1.075725 2.982832 109 V 1.088040 2.552625 110 V 1.099651 2.725581 111 V 1.135721 3.041894 112 V 1.137824 2.581243 113 V 1.175541 2.452593 114 V 1.193862 2.504000 115 V 1.234920 2.355995 116 V 1.254138 2.494496 117 V 1.327821 2.512614 118 V 1.332560 2.666466 119 V 1.355186 2.527579 120 V 1.375439 2.508675 121 V 1.377184 2.450109 122 V 1.390817 2.814550 123 V 1.427976 2.547615 124 V 1.457485 2.580996 125 V 1.463894 2.703820 126 V 1.538621 2.649681 127 V 1.582752 2.718091 128 V 1.620070 2.781974 129 V 1.661300 2.817210 130 V 1.682050 2.687307 131 V 1.701862 2.848357 132 V 1.718923 2.803470 133 V 1.726808 2.920927 134 V 1.750943 3.005849 135 V 1.820245 3.067796 136 V 1.846684 3.167268 137 V 1.857383 3.068225 138 V 1.858557 3.127949 139 V 1.866858 3.032136 140 V 1.892396 3.101643 141 V 1.908244 3.321445 142 V 1.931057 3.281597 143 V 1.936433 3.298295 144 V 1.938523 3.525889 145 V 1.948322 3.218161 146 V 1.949793 3.419944 147 V 1.974656 3.142663 148 V 2.015202 3.249838 149 V 2.016450 3.263093 150 V 2.043395 3.221121 151 V 2.054645 3.464848 152 V 2.056463 3.319732 153 V 2.073532 3.265925 154 V 2.090770 3.273866 155 V 2.131345 3.338086 156 V 2.149398 3.282808 157 V 2.213997 3.412118 158 V 2.258451 3.421559 159 V 2.264584 3.281301 160 V 2.275275 3.505497 161 V 2.296058 3.342580 162 V 2.300628 3.667775 163 V 2.329232 3.562532 164 V 2.330143 3.621874 165 V 2.356632 3.788300 166 V 2.370278 3.507717 167 V 2.391620 3.454359 168 V 2.421447 3.518639 169 V 2.434297 3.756246 170 V 2.444345 3.691562 171 V 2.448104 3.538551 172 V 2.456382 3.674535 173 V 2.481579 3.631230 174 V 2.482454 3.607520 175 V 2.500937 3.544466 176 V 2.535334 3.701459 177 V 2.541708 3.863623 178 V 2.555624 3.714401 179 V 2.584497 3.667460 180 V 2.594465 3.901825 181 V 2.601197 3.852823 182 V 2.607153 3.711813 183 V 2.631360 3.865418 184 V 2.638879 3.980856 185 V 2.700862 3.827978 186 V 2.725903 4.019868 187 V 2.734463 3.883739 188 V 2.753807 4.054106 189 V 2.774096 4.143164 190 V 2.778554 4.123864 191 V 2.811326 4.113120 192 V 2.826028 3.961652 193 V 2.850334 4.178924 194 V 2.857824 4.577947 195 V 2.898332 4.104331 196 V 2.933183 4.205237 197 V 2.956127 4.302176 198 V 2.972564 4.224829 199 V 3.046707 4.645828 200 V 3.074094 4.513415 201 V 3.113967 4.866603 202 V 3.242757 4.741855 203 V 3.249109 4.962806 204 V 3.265667 4.934488 205 V 3.267938 4.985031 206 V 3.279864 5.143013 207 V 3.326572 5.031916 208 V 3.369771 5.092763 209 V 3.400398 5.056328 210 V 3.430327 5.091838 211 V 3.474822 5.238770 212 V 3.555948 5.205228 213 V 3.636552 5.841072 214 V 3.756706 5.671766 215 V 4.059287 10.853701 216 V 4.188981 10.068674 217 V 4.217257 10.649002 218 V 4.354587 10.265728 219 V 4.417078 9.954795 220 V 4.492093 9.942267 221 V 4.528758 10.275724 222 V 4.577963 10.238869 223 V 4.654961 10.193070 224 V 4.827652 10.589036 225 V 5.038321 11.487105 Total kinetic energy from orbitals= 4.958816632132D+02 Exact polarizability: 122.001 0.001 97.332 -6.359 -0.001 86.881 Approx polarizability: 206.155 0.005 182.116 -7.887 0.002 129.079 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 --- -530.8049 -6.6377 -0.0004 -0.0003 -0.0001 0.9957 Low frequencies --- 12.5404 99.4718 123.2098 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6784117 4.9889010 9.1078936 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 -- -530.8048 99.4672 123.2066 Red. masses -- 6.9482 4.2786 2.4447 Frc consts -- 1.1534 0.0249 0.0219 IR Inten -- 0.4242 0.0079 10.1819 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.08 0.14 0.19 0.06 -0.01 -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 1 0.15 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 4 1 0.15 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 5 6 0.00 0.00 -0.02 -0.08 0.15 0.02 0.02 0.00 0.04 6 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.07 7 1 -0.11 0.02 0.10 -0.07 0.10 -0.01 0.05 0.01 0.02 8 6 0.00 0.00 -0.02 0.08 0.15 -0.02 0.02 0.00 0.04 9 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.07 10 1 -0.11 -0.02 0.10 0.07 0.10 0.01 0.05 -0.01 0.02 11 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 12 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 13 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 14 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 15 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 16 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 17 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 18 8 -0.03 0.02 0.03 -0.03 -0.08 0.16 -0.09 -0.01 -0.13 19 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 20 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 21 1 -0.16 0.00 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 22 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 23 1 -0.16 0.00 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 4 5 6 A A A Frequencies -- 135.6621 174.5536 202.8276 Red. masses -- 4.5343 4.1114 1.8504 Frc consts -- 0.0492 0.0738 0.0449 IR Inten -- 0.0177 0.5882 0.0374 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 1 0.28 -0.08 0.22 0.04 0.00 0.07 -0.03 -0.01 0.02 4 1 -0.28 -0.08 -0.22 0.04 0.00 0.07 0.03 -0.01 -0.02 5 6 -0.03 0.01 0.05 0.22 0.00 0.11 0.16 0.01 0.05 6 1 -0.10 0.05 -0.13 0.24 0.02 0.23 0.31 -0.16 0.31 7 1 -0.20 0.04 0.23 0.31 -0.01 0.02 0.42 0.21 -0.10 8 6 0.03 0.01 -0.05 0.22 0.00 0.11 -0.16 0.01 -0.05 9 1 0.10 0.05 0.13 0.24 -0.02 0.23 -0.31 -0.16 -0.31 10 1 0.20 0.04 -0.23 0.31 0.01 0.02 -0.42 0.21 0.10 11 6 0.06 0.07 0.09 0.02 0.00 0.09 0.01 0.02 0.00 12 6 0.00 -0.02 0.00 -0.18 0.00 -0.15 0.00 0.00 0.00 13 6 -0.06 0.07 -0.09 0.02 -0.01 0.09 -0.01 0.02 0.00 14 1 -0.09 0.09 0.05 0.09 -0.01 0.10 0.00 0.03 0.01 15 1 0.00 -0.21 0.00 -0.28 0.00 -0.13 0.00 -0.05 0.00 16 1 0.00 0.06 0.00 -0.16 0.00 -0.25 0.00 0.05 0.00 17 1 0.09 0.09 -0.05 0.09 0.01 0.10 0.00 0.03 -0.01 18 8 0.08 0.02 0.18 -0.12 0.00 -0.10 0.04 0.01 0.05 19 8 -0.08 0.02 -0.18 -0.12 0.00 -0.10 -0.04 0.01 -0.05 20 6 -0.08 -0.02 -0.08 -0.05 0.00 -0.06 0.02 -0.03 0.02 21 1 -0.16 -0.05 -0.15 -0.16 0.00 -0.13 0.06 -0.03 0.06 22 6 0.08 -0.02 0.08 -0.05 0.00 -0.06 -0.02 -0.03 -0.02 23 1 0.16 -0.05 0.15 -0.16 0.00 -0.13 -0.06 -0.03 -0.06 7 8 9 A A A Frequencies -- 245.0861 279.5303 370.5906 Red. masses -- 6.9590 4.5366 3.0120 Frc consts -- 0.2463 0.2089 0.2437 IR Inten -- 0.3911 0.2725 0.6266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.08 -0.05 0.01 0.10 0.12 0.01 0.04 2 6 -0.05 0.10 -0.08 -0.05 -0.01 0.10 0.12 -0.01 0.04 3 1 0.01 0.09 -0.06 -0.08 -0.01 0.12 0.20 -0.03 0.08 4 1 -0.01 0.09 0.06 -0.08 0.01 0.12 0.20 0.03 0.08 5 6 -0.04 0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 6 1 -0.05 0.10 -0.05 0.00 0.00 0.14 -0.19 -0.01 -0.28 7 1 -0.05 0.01 -0.07 0.02 -0.01 0.09 -0.32 0.00 0.15 8 6 0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 -0.04 9 1 0.05 0.10 0.05 0.00 0.00 0.14 -0.19 0.01 -0.28 10 1 0.05 0.01 0.07 0.02 0.01 0.09 -0.32 0.00 0.15 11 6 0.12 -0.25 0.00 0.05 -0.01 -0.12 0.11 0.00 0.16 12 6 0.00 0.05 0.00 0.13 0.00 -0.05 0.00 0.00 0.01 13 6 -0.12 -0.25 0.00 0.05 0.01 -0.12 0.11 0.00 0.16 14 1 0.22 -0.31 -0.01 0.08 0.03 -0.07 0.18 -0.01 0.17 15 1 0.00 -0.08 0.00 0.04 0.00 -0.04 0.05 0.00 0.00 16 1 0.00 0.35 0.00 0.14 0.00 -0.13 -0.01 0.00 0.07 17 1 -0.22 -0.31 0.01 0.08 -0.03 -0.07 0.18 0.01 0.17 18 8 0.31 -0.06 0.10 0.17 0.01 0.01 -0.03 -0.01 -0.03 19 8 -0.31 -0.06 -0.10 0.17 -0.01 0.01 -0.03 0.01 -0.03 20 6 0.02 0.12 0.04 -0.25 0.00 -0.08 -0.04 0.00 -0.12 21 1 0.02 0.14 0.05 -0.46 0.00 -0.23 -0.14 0.02 -0.18 22 6 -0.02 0.12 -0.04 -0.25 0.00 -0.08 -0.04 0.00 -0.12 23 1 -0.02 0.14 -0.05 -0.46 0.00 -0.23 -0.14 -0.02 -0.18 10 11 12 A A A Frequencies -- 508.0384 539.5041 593.4862 Red. masses -- 4.7300 3.9856 3.8641 Frc consts -- 0.7193 0.6835 0.8019 IR Inten -- 6.1510 0.9444 0.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.01 -0.02 -0.03 0.14 0.10 0.03 -0.01 2 6 -0.11 0.05 -0.01 0.02 -0.03 -0.14 -0.10 0.04 0.01 3 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 0.05 0.02 -0.02 4 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 -0.05 0.02 0.02 5 6 -0.02 -0.12 0.05 0.03 0.14 -0.16 -0.01 -0.06 0.04 6 1 0.01 -0.11 0.18 0.08 0.09 -0.12 0.05 -0.08 0.25 7 1 0.10 -0.11 -0.06 0.09 0.08 -0.25 0.17 -0.03 -0.11 8 6 0.02 -0.12 -0.05 -0.03 0.14 0.16 0.01 -0.06 -0.04 9 1 -0.01 -0.11 -0.18 -0.08 0.09 0.12 -0.05 -0.08 -0.25 10 1 -0.10 -0.11 0.06 -0.09 0.09 0.25 -0.17 -0.03 0.11 11 6 -0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 0.18 12 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 -0.18 14 1 -0.13 0.03 -0.12 0.10 0.05 0.11 0.24 0.04 0.23 15 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 17 1 0.13 0.03 0.12 -0.10 0.05 -0.11 -0.24 0.04 -0.23 18 8 0.06 0.03 0.06 -0.01 0.01 -0.01 -0.05 -0.03 -0.06 19 8 -0.06 0.03 -0.06 0.01 0.01 0.01 0.05 -0.03 0.06 20 6 -0.13 0.05 -0.20 -0.21 -0.14 0.00 -0.03 0.06 -0.16 21 1 -0.30 -0.03 -0.37 -0.46 -0.05 -0.11 -0.17 -0.04 -0.33 22 6 0.13 0.05 0.20 0.21 -0.14 0.00 0.04 0.06 0.16 23 1 0.30 -0.03 0.37 0.46 -0.05 0.11 0.17 -0.04 0.33 13 14 15 A A A Frequencies -- 595.1447 707.7584 745.3543 Red. masses -- 5.3912 1.2406 5.5097 Frc consts -- 1.1251 0.3661 1.8034 IR Inten -- 0.8539 29.5913 2.0128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.31 -0.02 0.02 0.05 0.01 -0.01 -0.01 0.00 2 6 -0.02 -0.31 -0.02 0.02 -0.05 0.01 -0.01 0.01 0.00 3 1 -0.05 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.03 0.13 4 1 -0.05 0.30 -0.09 0.39 0.11 0.24 0.20 0.03 0.13 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 6 1 0.09 0.04 0.04 0.00 0.02 0.01 0.03 -0.04 0.08 7 1 0.14 0.11 -0.20 -0.01 -0.01 0.02 0.05 0.04 -0.05 8 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 9 1 0.09 -0.04 0.04 0.00 -0.02 0.01 0.03 0.04 0.08 10 1 0.14 -0.12 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 11 6 0.05 -0.02 0.08 0.01 0.02 -0.03 -0.09 0.02 0.08 12 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.12 0.00 -0.12 13 6 0.05 0.02 0.07 0.01 -0.02 -0.03 -0.09 -0.02 0.08 14 1 0.21 0.00 0.15 -0.27 -0.06 -0.20 0.13 -0.22 -0.04 15 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 16 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 17 1 0.20 0.00 0.15 -0.27 0.06 -0.20 0.13 0.22 -0.04 18 8 0.01 0.00 -0.01 -0.01 -0.04 0.00 0.00 0.35 0.00 19 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.35 0.00 20 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 21 1 -0.04 -0.21 0.07 0.31 0.03 0.24 0.28 0.07 0.23 22 6 -0.14 -0.03 0.17 -0.04 0.02 -0.04 -0.03 0.01 -0.04 23 1 -0.03 0.21 0.08 0.31 -0.03 0.24 0.28 -0.07 0.23 16 17 18 A A A Frequencies -- 779.2966 811.9143 832.3354 Red. masses -- 1.2026 1.8207 1.4497 Frc consts -- 0.4303 0.7071 0.5917 IR Inten -- 9.2653 0.0100 19.5237 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 1 0.07 0.03 0.08 -0.47 0.14 -0.25 0.18 -0.05 0.11 4 1 0.07 -0.03 0.08 0.47 0.14 0.25 -0.18 -0.05 -0.11 5 6 -0.03 0.03 -0.02 0.03 -0.02 0.02 -0.02 0.01 -0.06 6 1 0.07 -0.09 0.16 0.00 -0.04 -0.10 0.03 -0.01 0.06 7 1 0.16 0.12 -0.15 -0.06 -0.03 0.10 0.07 -0.02 -0.16 8 6 -0.03 -0.03 -0.02 -0.03 -0.02 -0.02 0.02 0.01 0.06 9 1 0.07 0.09 0.16 0.00 -0.04 0.10 -0.03 -0.01 -0.06 10 1 0.16 -0.12 -0.15 0.06 -0.03 -0.10 -0.07 -0.01 0.16 11 6 -0.01 -0.02 -0.01 0.08 0.08 -0.02 0.08 0.05 -0.04 12 6 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 13 6 -0.01 0.02 -0.01 -0.08 0.08 0.02 -0.08 0.05 0.04 14 1 0.36 0.21 0.31 -0.19 -0.06 -0.23 -0.36 -0.21 -0.41 15 1 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.06 0.00 16 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 -0.08 0.00 17 1 0.36 -0.21 0.32 0.19 -0.06 0.23 0.36 -0.21 0.41 18 8 0.01 -0.04 0.00 0.04 -0.05 -0.03 -0.01 -0.01 0.01 19 8 0.01 0.04 0.00 -0.04 -0.05 0.03 0.01 -0.01 -0.01 20 6 -0.03 0.00 -0.03 -0.09 -0.04 -0.02 0.06 0.01 0.00 21 1 0.22 0.09 0.22 0.13 0.00 0.16 -0.14 -0.04 -0.18 22 6 -0.03 0.00 -0.03 0.09 -0.04 0.02 -0.06 0.01 0.00 23 1 0.22 -0.09 0.22 -0.13 0.00 -0.16 0.14 -0.04 0.18 19 20 21 A A A Frequencies -- 837.2303 851.7584 874.7529 Red. masses -- 2.0576 1.5301 3.3634 Frc consts -- 0.8498 0.6540 1.5163 IR Inten -- 0.0190 0.2196 18.2357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.04 -0.02 0.06 -0.06 0.00 -0.04 0.01 2 6 -0.03 0.07 0.04 -0.02 -0.06 -0.06 0.00 -0.04 -0.01 3 1 -0.02 0.06 0.21 -0.13 -0.04 -0.20 0.23 -0.07 0.10 4 1 -0.02 -0.06 0.21 -0.13 0.04 -0.20 -0.23 -0.07 -0.10 5 6 0.11 0.13 -0.09 0.04 -0.07 0.09 -0.02 0.01 0.01 6 1 -0.09 0.41 -0.35 -0.13 0.15 -0.15 -0.01 0.04 0.06 7 1 -0.22 -0.18 0.07 -0.21 -0.31 0.21 0.01 0.03 -0.01 8 6 0.11 -0.13 -0.09 0.04 0.07 0.09 0.02 0.01 -0.01 9 1 -0.09 -0.41 -0.35 -0.13 -0.15 -0.15 0.01 0.04 -0.06 10 1 -0.22 0.18 0.07 -0.21 0.31 0.21 -0.01 0.03 0.01 11 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.18 -0.08 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 13 6 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.18 0.08 14 1 0.06 0.05 0.06 0.19 0.12 0.17 0.34 0.38 0.18 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 16 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 17 1 0.06 -0.05 0.06 0.19 -0.12 0.17 -0.34 0.38 -0.18 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 20 6 -0.05 -0.01 0.04 -0.01 0.01 -0.04 0.04 0.02 0.03 21 1 0.00 0.02 0.11 0.27 -0.01 0.14 -0.14 0.01 -0.11 22 6 -0.05 0.01 0.04 -0.01 -0.01 -0.04 -0.04 0.02 -0.03 23 1 0.00 -0.02 0.11 0.27 0.01 0.14 0.14 0.01 0.11 22 23 24 A A A Frequencies -- 921.8748 946.4843 959.9852 Red. masses -- 2.2158 3.2338 1.2930 Frc consts -- 1.1095 1.7068 0.7020 IR Inten -- 0.4014 51.3062 1.5214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 -0.01 -0.06 2 6 0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 0.01 -0.06 3 1 0.05 0.11 0.25 -0.04 -0.03 -0.07 0.50 -0.07 0.16 4 1 -0.05 0.11 -0.25 0.04 -0.03 0.07 0.50 0.07 0.16 5 6 0.05 -0.04 -0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 1 0.09 -0.24 -0.28 -0.02 0.06 0.06 -0.03 0.01 -0.01 7 1 0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 -0.15 -0.02 8 6 -0.05 -0.04 0.14 0.01 0.01 -0.04 0.00 0.04 0.02 9 1 -0.09 -0.24 0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 10 1 -0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 0.15 -0.02 11 6 -0.03 0.00 0.01 -0.04 0.02 0.03 0.00 0.03 -0.03 12 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 0.01 13 6 0.03 0.00 -0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 14 1 0.01 0.10 0.11 -0.40 0.21 0.07 0.12 0.20 0.15 15 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 16 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 17 1 -0.01 0.10 -0.11 0.40 0.21 -0.07 0.12 -0.20 0.15 18 8 0.01 -0.03 -0.01 -0.02 -0.17 0.03 -0.01 0.02 0.01 19 8 -0.01 -0.03 0.01 0.02 -0.17 -0.03 -0.01 -0.02 0.01 20 6 0.04 -0.04 -0.04 0.01 0.01 0.03 0.03 -0.03 0.04 21 1 0.21 -0.24 -0.07 -0.20 0.04 -0.10 -0.24 -0.10 -0.20 22 6 -0.04 -0.04 0.04 -0.01 0.01 -0.03 0.03 0.03 0.04 23 1 -0.21 -0.24 0.07 0.20 0.04 0.09 -0.25 0.10 -0.20 25 26 27 A A A Frequencies -- 961.9281 1005.3707 1010.8855 Red. masses -- 1.7948 5.3332 1.7146 Frc consts -- 0.9785 3.1761 1.0323 IR Inten -- 10.6151 19.2032 7.5944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.01 -0.02 -0.03 -0.04 -0.05 -0.09 -0.04 2 6 0.01 0.10 0.01 -0.02 0.03 -0.04 0.05 -0.09 0.04 3 1 -0.11 0.11 0.02 0.24 0.00 0.02 -0.48 0.00 -0.33 4 1 0.11 0.11 -0.02 0.24 0.00 0.02 0.48 0.00 0.33 5 6 0.02 -0.04 0.07 0.01 -0.02 0.00 0.02 0.03 -0.08 6 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 0.04 0.01 -0.05 7 1 -0.06 -0.07 0.13 -0.04 -0.12 0.00 0.02 0.05 -0.06 8 6 -0.02 -0.04 -0.07 0.01 0.02 0.00 -0.02 0.03 0.08 9 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 -0.04 0.01 0.05 10 1 0.06 -0.07 -0.13 -0.04 0.12 0.00 -0.01 0.05 0.06 11 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 -0.02 -0.02 -0.01 12 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 -0.02 0.00 13 6 -0.01 -0.01 -0.01 -0.21 0.06 0.18 0.02 -0.02 0.01 14 1 0.06 -0.04 0.00 -0.15 -0.25 0.08 0.08 0.01 0.05 15 1 0.00 -0.03 0.00 0.26 0.00 -0.26 0.00 0.00 0.00 16 1 0.00 -0.05 0.00 0.27 0.00 -0.26 0.00 -0.02 0.00 17 1 -0.06 -0.04 0.00 -0.15 0.25 0.08 -0.08 0.01 -0.05 18 8 0.00 0.02 0.00 0.05 -0.16 -0.02 0.01 0.01 0.00 19 8 0.00 0.02 0.00 0.05 0.16 -0.02 -0.01 0.01 0.00 20 6 0.03 -0.04 0.12 0.00 -0.01 0.03 0.08 0.06 -0.05 21 1 -0.52 -0.13 -0.33 -0.09 -0.01 -0.03 -0.16 -0.03 -0.28 22 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 -0.08 0.06 0.05 23 1 0.52 -0.13 0.33 -0.09 0.01 -0.03 0.16 -0.03 0.28 28 29 30 A A A Frequencies -- 1019.5496 1046.9819 1067.8854 Red. masses -- 2.7415 2.0065 2.0181 Frc consts -- 1.6790 1.2959 1.3559 IR Inten -- 5.2833 5.5844 94.0164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.03 0.07 -0.04 0.05 0.03 0.00 0.04 2 6 -0.05 -0.13 -0.03 -0.07 -0.04 -0.05 0.03 0.00 0.04 3 1 -0.14 -0.16 0.32 0.13 -0.07 0.06 -0.14 0.03 -0.08 4 1 -0.14 0.16 0.32 -0.13 -0.07 -0.06 -0.14 -0.03 -0.08 5 6 -0.03 0.15 0.06 0.17 0.02 0.01 0.01 -0.02 -0.02 6 1 -0.05 0.32 0.23 -0.02 0.13 -0.44 0.03 -0.10 -0.07 7 1 -0.04 0.17 0.07 -0.26 -0.05 0.37 0.00 0.12 0.05 8 6 -0.03 -0.15 0.06 -0.17 0.02 -0.01 0.01 0.02 -0.02 9 1 -0.05 -0.32 0.23 0.02 0.13 0.44 0.03 0.10 -0.07 10 1 -0.04 -0.17 0.07 0.26 -0.05 -0.37 0.00 -0.12 0.05 11 6 -0.01 0.03 0.00 0.03 0.01 -0.03 0.04 0.11 -0.03 12 6 0.04 0.00 -0.03 0.00 0.01 0.00 0.12 0.00 -0.13 13 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.04 -0.11 -0.03 14 1 0.00 0.13 0.09 0.05 0.00 -0.03 -0.29 0.50 0.16 15 1 0.02 0.00 -0.03 0.00 -0.05 0.00 0.09 0.00 -0.11 16 1 0.04 0.00 -0.04 0.00 -0.02 0.00 0.12 0.00 -0.11 17 1 0.00 -0.13 0.09 -0.05 0.00 0.03 -0.29 -0.50 0.16 18 8 -0.01 0.00 0.01 -0.01 -0.01 0.01 -0.07 0.00 0.06 19 8 -0.01 0.00 0.01 0.01 -0.01 -0.01 -0.07 0.00 0.06 20 6 0.11 0.10 -0.06 0.03 0.02 -0.06 -0.01 -0.03 0.00 21 1 -0.03 0.06 -0.21 0.01 0.01 -0.08 0.06 -0.08 0.02 22 6 0.11 -0.10 -0.06 -0.03 0.02 0.06 -0.01 0.03 0.00 23 1 -0.03 -0.06 -0.21 -0.01 0.01 0.08 0.05 0.08 0.02 31 32 33 A A A Frequencies -- 1092.6496 1107.5018 1152.1282 Red. masses -- 3.2124 1.6988 1.4847 Frc consts -- 2.2596 1.2276 1.1611 IR Inten -- 0.6381 0.6553 6.7055 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.04 0.01 0.06 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.02 -0.04 -0.01 0.06 0.00 0.00 0.00 3 1 0.04 -0.02 0.01 -0.11 -0.03 0.31 -0.02 0.00 0.02 4 1 -0.04 -0.02 -0.01 -0.11 0.03 0.31 -0.02 0.00 0.02 5 6 0.03 0.00 0.01 0.02 -0.11 -0.05 0.00 0.00 0.00 6 1 -0.01 0.04 -0.08 0.01 -0.15 -0.11 0.01 -0.03 -0.02 7 1 -0.04 -0.01 0.07 0.03 -0.25 -0.12 -0.01 0.03 0.02 8 6 -0.03 0.00 -0.01 0.02 0.11 -0.05 0.00 0.00 0.00 9 1 0.01 0.04 0.08 0.01 0.15 -0.11 0.01 0.03 -0.02 10 1 0.04 -0.01 -0.07 0.03 0.25 -0.12 -0.01 -0.03 0.02 11 6 -0.13 0.00 0.21 0.01 0.01 0.00 -0.02 0.01 0.01 12 6 0.00 -0.12 0.00 0.01 0.00 -0.01 0.12 0.00 0.14 13 6 0.13 0.00 -0.21 0.01 -0.01 0.00 -0.02 -0.01 0.01 14 1 -0.58 -0.11 -0.04 -0.03 0.03 0.00 -0.02 0.00 0.01 15 1 0.00 0.20 0.00 0.01 0.00 -0.01 -0.61 0.00 0.28 16 1 0.00 0.17 0.00 0.01 0.00 -0.01 0.27 0.00 -0.65 17 1 0.58 -0.11 0.04 -0.03 -0.03 0.00 -0.02 0.00 0.01 18 8 0.10 0.04 -0.10 -0.01 0.00 0.00 -0.02 0.01 -0.05 19 8 -0.10 0.04 0.10 -0.01 0.00 0.00 -0.02 -0.01 -0.05 20 6 0.02 0.01 -0.01 0.04 0.10 -0.03 0.00 0.00 0.00 21 1 -0.01 0.01 -0.02 -0.14 0.46 0.10 0.01 -0.02 -0.01 22 6 -0.02 0.01 0.01 0.04 -0.10 -0.03 0.00 0.00 0.00 23 1 0.01 0.01 0.02 -0.14 -0.46 0.10 0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 1178.5454 1179.0407 1201.7835 Red. masses -- 1.1272 1.1699 1.0529 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.1986 0.0019 0.0214 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 0.00 0.00 0.00 2 6 0.02 0.00 -0.01 0.04 0.04 -0.05 0.00 0.00 0.00 3 1 0.18 0.02 -0.37 0.29 0.05 -0.46 -0.01 0.00 0.02 4 1 0.18 -0.02 -0.37 -0.29 0.05 0.46 0.01 0.00 -0.02 5 6 -0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 6 1 -0.06 0.29 0.19 -0.01 0.06 0.04 0.00 0.01 0.00 7 1 0.02 -0.03 -0.05 -0.01 0.11 0.05 0.00 -0.01 0.00 8 6 -0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 9 1 -0.06 -0.29 0.19 0.01 0.06 -0.04 0.00 0.01 0.00 10 1 0.02 0.03 -0.05 0.01 0.11 -0.05 0.00 -0.01 0.00 11 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 13 6 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.01 -0.02 -0.04 0.00 0.00 0.01 -0.02 0.03 0.02 15 1 -0.05 0.00 0.01 0.00 0.02 0.00 0.00 0.71 0.00 16 1 0.04 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.70 0.00 17 1 -0.01 0.02 -0.04 0.00 0.00 -0.01 0.02 0.03 -0.02 18 8 -0.03 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 0.02 19 8 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.02 20 6 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 21 1 -0.17 0.38 0.15 0.16 -0.36 -0.15 0.00 0.01 0.00 22 6 -0.01 -0.02 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 23 1 -0.17 -0.38 0.15 -0.16 -0.36 0.14 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1201.9778 1228.2936 1289.4789 Red. masses -- 1.7793 1.2339 1.0925 Frc consts -- 1.5146 1.0968 1.0703 IR Inten -- 201.3629 36.9225 3.1106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.04 0.01 -0.02 0.02 0.00 0.01 2 6 -0.02 -0.01 0.00 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 3 1 0.10 -0.01 -0.16 0.10 -0.02 -0.01 -0.01 0.00 0.05 4 1 0.10 0.01 -0.16 0.10 0.02 -0.01 0.01 -0.01 -0.05 5 6 0.02 0.00 -0.01 0.04 0.00 0.00 -0.05 -0.01 -0.03 6 1 0.03 -0.05 -0.05 0.06 -0.21 -0.20 0.07 -0.40 -0.13 7 1 -0.08 0.31 0.24 -0.10 0.39 0.32 -0.04 0.51 0.21 8 6 0.02 0.00 -0.01 0.04 0.00 0.00 0.05 -0.01 0.03 9 1 0.03 0.05 -0.05 0.06 0.21 -0.20 -0.07 -0.40 0.14 10 1 -0.08 -0.31 0.24 -0.10 -0.39 0.32 0.04 0.51 -0.21 11 6 -0.06 0.05 0.05 0.01 -0.02 -0.03 0.00 0.00 0.01 12 6 -0.09 0.00 0.06 0.03 0.00 -0.03 0.00 0.00 0.00 13 6 -0.06 -0.05 0.05 0.01 0.02 -0.03 0.00 0.00 -0.01 14 1 -0.28 0.29 0.17 0.24 -0.18 -0.09 0.02 -0.03 -0.01 15 1 0.03 0.00 0.02 0.02 0.00 -0.02 0.00 0.02 0.00 16 1 -0.08 0.00 0.09 0.03 0.00 -0.03 0.00 -0.01 0.00 17 1 -0.28 -0.29 0.17 0.24 0.18 -0.09 -0.02 -0.03 0.01 18 8 0.09 0.02 -0.08 -0.04 -0.01 0.04 0.00 0.00 0.00 19 8 0.09 -0.02 -0.08 -0.04 0.01 0.04 0.00 0.00 0.00 20 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 21 1 -0.10 0.23 0.09 -0.05 0.13 0.04 -0.02 0.02 0.00 22 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 23 1 -0.10 -0.23 0.09 -0.05 -0.13 0.04 0.02 0.02 0.00 40 41 42 A A A Frequencies -- 1302.8961 1310.9648 1360.9065 Red. masses -- 1.2653 1.9382 1.3196 Frc consts -- 1.2655 1.9626 1.4399 IR Inten -- 0.0063 5.1665 0.8514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.10 -0.02 0.01 0.03 2 6 0.00 0.00 0.00 0.04 -0.02 -0.10 0.02 0.01 -0.03 3 1 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.16 0.01 0.27 4 1 0.00 0.00 0.00 -0.02 0.02 -0.03 0.16 0.01 -0.27 5 6 0.00 0.00 0.00 -0.01 0.12 0.08 0.02 -0.08 -0.07 6 1 0.01 -0.02 0.00 0.09 -0.42 -0.34 -0.06 0.37 0.28 7 1 -0.01 0.03 0.02 0.07 -0.22 -0.17 -0.08 0.24 0.18 8 6 0.00 0.00 0.00 -0.01 -0.12 0.08 -0.02 -0.08 0.07 9 1 -0.01 -0.02 0.00 0.09 0.42 -0.34 0.06 0.37 -0.28 10 1 0.01 0.03 -0.02 0.08 0.22 -0.17 0.08 0.24 -0.18 11 6 0.06 -0.06 -0.05 0.02 -0.02 0.01 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.06 -0.06 0.05 0.02 0.02 0.01 0.00 0.00 0.00 14 1 -0.38 0.47 0.23 -0.15 0.08 0.04 0.00 0.00 0.00 15 1 0.00 -0.28 0.00 0.01 0.00 0.00 0.00 0.02 0.00 16 1 0.00 -0.25 0.00 0.01 0.00 -0.03 0.00 0.03 0.00 17 1 0.38 0.47 -0.23 -0.15 -0.08 0.04 0.00 0.00 -0.01 18 8 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 0.05 0.05 -0.02 0.03 0.02 21 1 -0.01 0.01 0.00 -0.09 0.14 0.09 0.10 -0.23 -0.08 22 6 0.00 0.00 0.00 -0.05 -0.05 0.05 0.02 0.03 -0.02 23 1 0.01 0.01 0.00 -0.09 -0.14 0.09 -0.10 -0.23 0.08 43 44 45 A A A Frequencies -- 1394.7321 1447.7661 1456.6772 Red. masses -- 1.5802 2.5165 1.3340 Frc consts -- 1.8111 3.1078 1.6677 IR Inten -- 2.6607 75.9220 3.7979 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.09 -0.03 0.05 0.09 0.00 0.00 0.00 2 6 -0.04 0.04 0.09 -0.03 -0.05 0.09 0.00 0.00 0.00 3 1 0.21 0.05 -0.30 0.07 -0.03 -0.31 -0.01 0.00 0.00 4 1 -0.21 0.05 0.30 0.07 0.03 -0.31 0.01 0.00 0.00 5 6 0.03 -0.04 -0.09 0.00 0.07 0.00 0.00 0.01 0.00 6 1 0.00 0.22 0.16 0.07 -0.20 -0.11 0.02 -0.05 0.00 7 1 -0.07 0.14 0.10 0.02 -0.24 -0.17 -0.03 -0.02 0.01 8 6 -0.03 -0.04 0.09 0.00 -0.07 0.00 0.00 0.01 0.00 9 1 0.00 0.22 -0.16 0.07 0.20 -0.11 -0.02 -0.05 0.00 10 1 0.07 0.14 -0.10 0.02 0.24 -0.17 0.02 -0.02 -0.01 11 6 0.00 0.00 0.00 -0.06 0.20 0.01 0.04 -0.03 -0.03 12 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.12 0.00 13 6 0.00 0.00 0.00 -0.06 -0.20 0.01 -0.04 -0.03 0.03 14 1 0.01 0.00 0.01 0.37 -0.15 -0.16 -0.10 0.14 0.05 15 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 16 1 0.00 0.04 0.00 -0.02 0.00 -0.01 0.00 0.64 0.00 17 1 -0.01 0.00 -0.01 0.37 0.15 -0.16 0.10 0.14 -0.05 18 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 0.03 19 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 -0.03 20 6 0.01 -0.06 0.00 0.04 -0.06 -0.03 0.00 0.00 0.00 21 1 -0.21 0.39 0.16 -0.03 0.05 -0.01 0.00 -0.01 -0.01 22 6 -0.01 -0.06 0.00 0.04 0.06 -0.03 0.00 0.00 0.00 23 1 0.20 0.39 -0.16 -0.03 -0.05 -0.01 0.00 -0.01 0.01 46 47 48 A A A Frequencies -- 1475.1600 1503.9020 1524.8254 Red. masses -- 1.9646 1.0957 1.1682 Frc consts -- 2.5188 1.4602 1.6004 IR Inten -- 21.4413 1.2705 5.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.11 -0.01 0.01 0.00 -0.01 0.01 0.01 2 6 -0.09 0.00 0.11 0.01 0.01 0.00 -0.01 -0.01 0.01 3 1 0.31 0.00 -0.40 -0.01 0.01 0.02 0.01 -0.01 -0.04 4 1 0.31 0.00 -0.40 0.01 0.01 -0.02 0.01 0.01 -0.04 5 6 0.01 0.02 -0.01 -0.01 -0.04 0.03 0.01 0.04 -0.05 6 1 0.00 -0.07 -0.18 -0.23 0.26 -0.37 0.23 -0.25 0.36 7 1 0.07 -0.02 -0.10 0.36 0.25 -0.21 -0.36 -0.25 0.20 8 6 0.01 -0.02 -0.01 0.01 -0.04 -0.03 0.01 -0.04 -0.05 9 1 0.00 0.07 -0.18 0.23 0.26 0.37 0.23 0.25 0.36 10 1 0.07 0.02 -0.10 -0.36 0.25 0.21 -0.36 0.25 0.20 11 6 0.02 -0.09 0.00 0.00 0.00 0.00 0.01 -0.04 -0.01 12 6 0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 13 6 0.02 0.09 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 14 1 -0.13 0.05 0.07 -0.01 0.01 0.00 -0.05 0.02 0.03 15 1 -0.02 0.00 0.00 0.00 0.03 0.00 0.08 0.00 -0.02 16 1 0.01 0.00 0.01 0.00 0.04 0.00 0.01 0.00 -0.08 17 1 -0.13 -0.05 0.07 0.01 0.01 0.00 -0.05 -0.02 0.03 18 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.02 0.12 -0.03 0.02 -0.01 -0.01 0.01 -0.02 -0.01 21 1 0.20 -0.24 -0.18 -0.01 0.06 0.01 -0.01 0.01 0.01 22 6 0.02 -0.12 -0.03 -0.02 -0.01 0.01 0.01 0.02 -0.01 23 1 0.20 0.24 -0.18 0.01 0.06 -0.01 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1554.5479 1568.2422 1595.2979 Red. masses -- 4.1185 1.0961 3.7623 Frc consts -- 5.8640 1.5883 5.6413 IR Inten -- 9.2042 6.3338 1.9260 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.10 -0.07 0.00 0.00 0.00 -0.15 0.09 0.17 2 6 0.07 0.10 -0.07 0.00 0.00 0.00 0.15 0.09 -0.17 3 1 0.07 0.11 -0.01 0.00 0.00 0.00 -0.14 0.11 0.25 4 1 0.07 -0.11 -0.01 0.00 0.00 0.00 0.14 0.11 -0.25 5 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 -0.02 0.00 0.03 6 1 0.09 0.00 0.30 -0.03 0.04 -0.03 0.04 -0.01 0.21 7 1 -0.20 -0.02 0.18 0.04 0.03 -0.03 -0.10 -0.06 0.08 8 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.02 0.00 -0.03 9 1 0.09 0.00 0.30 -0.03 -0.04 -0.03 -0.04 -0.01 -0.21 10 1 -0.20 0.02 0.18 0.04 -0.03 -0.03 0.10 -0.06 -0.08 11 6 -0.01 0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.01 0.00 0.01 -0.06 0.00 0.06 0.00 0.00 0.00 13 6 -0.01 -0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.13 -0.07 -0.18 0.00 0.00 -0.01 0.02 0.00 0.01 15 1 -0.01 0.00 0.01 0.70 0.00 -0.12 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.09 0.00 -0.68 0.00 0.00 0.00 17 1 0.13 0.07 -0.18 0.00 0.00 -0.01 -0.02 0.00 -0.01 18 8 0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 20 6 -0.09 0.28 0.07 0.00 0.00 0.00 0.16 -0.12 -0.16 21 1 0.19 -0.26 -0.12 0.00 -0.01 0.00 -0.09 0.45 0.04 22 6 -0.09 -0.28 0.07 0.00 0.00 0.00 -0.16 -0.12 0.16 23 1 0.19 0.26 -0.12 0.00 0.01 0.00 0.09 0.45 -0.04 52 53 54 A A A Frequencies -- 3005.3307 3017.0564 3035.0063 Red. masses -- 1.0555 1.0723 1.0685 Frc consts -- 5.6170 5.7510 5.7988 IR Inten -- 111.4467 20.9259 71.2616 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.02 0.03 -0.04 6 1 0.03 0.01 -0.01 0.15 0.05 -0.03 -0.21 -0.08 0.05 7 1 -0.01 0.00 -0.01 -0.46 0.22 -0.47 0.45 -0.21 0.45 8 6 0.00 0.00 0.00 -0.03 -0.02 -0.04 -0.02 -0.03 -0.04 9 1 0.03 -0.01 -0.01 -0.15 0.05 0.03 -0.21 0.08 0.05 10 1 -0.01 0.00 -0.01 0.46 0.22 0.47 0.44 0.21 0.45 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 0.05 16 1 -0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 55 56 57 A A A Frequencies -- 3047.3854 3067.1774 3085.0666 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.3809 6.6642 35.0990 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 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 4 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.01 0.00 6 1 0.04 0.02 -0.01 0.62 0.24 -0.18 0.60 0.24 -0.18 7 1 -0.01 0.01 -0.01 0.08 -0.05 0.10 0.14 -0.08 0.16 8 6 0.00 0.00 0.00 0.06 -0.02 -0.01 -0.06 0.01 0.00 9 1 0.04 -0.02 -0.01 -0.62 0.24 0.18 0.60 -0.24 -0.18 10 1 -0.01 -0.01 -0.01 -0.08 -0.05 -0.10 0.14 0.08 0.16 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.10 0.00 0.51 0.00 0.00 0.00 -0.01 0.00 -0.06 16 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.03 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 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 58 59 60 A A A Frequencies -- 3152.0566 3157.4400 3170.3707 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3645 4.7005 44.0677 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 1 0.05 0.51 0.05 0.07 0.63 0.06 0.05 0.47 0.04 4 1 -0.05 0.51 -0.05 0.07 -0.63 0.06 -0.05 0.47 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 -0.01 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.01 10 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 6 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.02 -0.02 0.03 21 1 -0.24 -0.24 0.34 0.15 0.15 -0.21 0.26 0.25 -0.37 22 6 -0.02 0.02 0.03 -0.01 0.01 0.02 0.02 -0.02 -0.03 23 1 0.24 -0.24 -0.34 0.15 -0.15 -0.21 -0.26 0.25 0.37 61 62 63 A A A Frequencies -- 3184.5143 3285.0745 3302.0318 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5584 6.9291 7.0754 IR Inten -- 28.1403 0.0122 1.4077 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 1 0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.03 -0.29 0.02 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 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 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 0.00 0.00 0.00 9 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.04 -0.05 0.02 0.04 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 0.04 0.05 0.02 -0.04 -0.05 14 1 0.00 0.00 0.00 -0.18 -0.43 0.53 -0.18 -0.43 0.53 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 1 0.00 0.00 0.00 0.18 -0.43 -0.53 -0.18 0.43 0.53 18 8 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 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.32 0.32 0.45 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 944.093871778.553741899.15592 X 0.99987 0.00000 -0.01615 Y 0.00000 1.00000 -0.00003 Z 0.01615 0.00003 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) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91161 1.01472 0.95029 1 imaginary frequencies ignored. Zero-point vibrational energy 507720.7 (Joules/Mol) 121.34816 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.11 177.27 195.19 251.14 291.82 (Kelvin) 352.62 402.18 533.20 730.95 776.23 853.89 856.28 1018.31 1072.40 1121.23 1168.16 1197.54 1204.59 1225.49 1258.57 1326.37 1361.78 1381.20 1384.00 1446.50 1454.44 1466.90 1506.37 1536.45 1572.08 1593.45 1657.65 1695.66 1696.37 1729.10 1729.38 1767.24 1855.27 1874.57 1886.18 1958.04 2006.71 2083.01 2095.83 2122.42 2163.78 2193.88 2236.64 2256.35 2295.28 4324.00 4340.87 4366.69 4384.50 4412.98 4438.72 4535.10 4542.85 4561.45 4581.80 4726.48 4750.88 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158971 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347594 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.701 94.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.511 Vibration 1 0.604 1.949 3.465 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.537 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.756094D-73 -73.121424 -168.368302 Total V=0 0.671873D+16 15.827287 36.443675 Vib (Bot) 0.160446D-86 -86.794672 -199.852117 Vib (Bot) 1 0.206348D+01 0.314601 0.724395 Vib (Bot) 2 0.165741D+01 0.219430 0.505256 Vib (Bot) 3 0.150057D+01 0.176255 0.405843 Vib (Bot) 4 0.115279D+01 0.061749 0.142181 Vib (Bot) 5 0.982009D+00 -0.007885 -0.018155 Vib (Bot) 6 0.798178D+00 -0.097900 -0.225423 Vib (Bot) 7 0.687974D+00 -0.162428 -0.374005 Vib (Bot) 8 0.491069D+00 -0.308857 -0.711170 Vib (Bot) 9 0.321190D+00 -0.493238 -1.135722 Vib (Bot) 10 0.293805D+00 -0.531940 -1.224837 Vib (Bot) 11 0.253282D+00 -0.596396 -1.373253 Vib (Bot) 12 0.252149D+00 -0.598343 -1.377737 Vib (V=0) 0.142574D+03 2.154040 4.959860 Vib (V=0) 1 0.262320D+01 0.418831 0.964393 Vib (V=0) 2 0.223119D+01 0.348536 0.802534 Vib (V=0) 3 0.208168D+01 0.318413 0.733174 Vib (V=0) 4 0.175655D+01 0.244660 0.563351 Vib (V=0) 5 0.160197D+01 0.204655 0.471235 Vib (V=0) 6 0.144185D+01 0.158921 0.365930 Vib (V=0) 7 0.135047D+01 0.130487 0.300456 Vib (V=0) 8 0.120082D+01 0.079478 0.183005 Vib (V=0) 9 0.109428D+01 0.039127 0.090092 Vib (V=0) 10 0.107993D+01 0.033397 0.076899 Vib (V=0) 11 0.106049D+01 0.025508 0.058733 Vib (V=0) 12 0.105998D+01 0.025298 0.058251 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639246D+06 5.805668 13.368044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001348 0.000001255 0.000004621 2 6 0.000008051 0.000003253 -0.000000418 3 1 -0.000002774 0.000000454 -0.000001836 4 1 0.000000435 0.000000101 -0.000002202 5 6 -0.000000975 0.000000831 -0.000004300 6 1 -0.000001383 -0.000001170 0.000004141 7 1 0.000002624 -0.000000742 -0.000000416 8 6 -0.000000217 -0.000001808 0.000002965 9 1 0.000000930 0.000001583 -0.000001035 10 1 -0.000001556 0.000000302 0.000001712 11 6 0.000007628 -0.000001819 -0.000003097 12 6 -0.000008174 -0.000002649 0.000003438 13 6 -0.000006109 0.000004836 -0.000005863 14 1 0.000001446 0.000001979 0.000000616 15 1 0.000000560 -0.000000821 -0.000000411 16 1 0.000000545 -0.000000669 -0.000000582 17 1 0.000001983 0.000000415 0.000001903 18 8 -0.000000003 0.000007415 -0.000005208 19 8 0.000000521 -0.000009804 0.000002871 20 6 0.000004940 0.000001579 -0.000003673 21 1 -0.000000865 -0.000000488 0.000000027 22 6 -0.000005403 -0.000003997 0.000007287 23 1 -0.000000854 -0.000000034 -0.000000542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009804 RMS 0.000003367 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 --- -0.10834 0.00154 0.00163 0.00219 0.00480 Eigenvalues --- 0.00523 0.01134 0.01582 0.01929 0.02140 Eigenvalues --- 0.02288 0.02888 0.03631 0.04123 0.04203 Eigenvalues --- 0.04507 0.05138 0.05273 0.05373 0.05893 Eigenvalues --- 0.05898 0.06350 0.07095 0.07501 0.08658 Eigenvalues --- 0.08700 0.09626 0.10391 0.11571 0.12702 Eigenvalues --- 0.13542 0.14589 0.15427 0.15845 0.17259 Eigenvalues --- 0.18923 0.19181 0.21430 0.22039 0.22828 Eigenvalues --- 0.24600 0.33027 0.37087 0.37114 0.42433 Eigenvalues --- 0.50954 0.53952 0.59608 0.62642 0.72027 Eigenvalues --- 0.74939 0.76102 0.77232 0.79509 0.83915 Eigenvalues --- 0.86331 0.86915 0.91952 0.97341 1.05422 Eigenvalues --- 1.07415 1.22268 1.24465 Eigenvalue 1 is -1.08D-01 should be greater than 0.000000 Eigenvector: X11 X13 X1 X2 Z11 1 0.40332 0.40323 -0.39562 -0.39552 0.28611 Z13 Z1 Z2 Y13 Y11 1 0.28601 -0.16331 -0.16325 -0.13358 0.13356 Angle between quadratic step and forces= 78.09 degrees. Linear search not attempted -- first point. TrRot= -0.000004 -0.000005 -0.000003 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.25119 0.00000 0.00000 0.00022 0.00022 2.25141 Y1 2.57764 0.00000 0.00000 0.00005 0.00005 2.57769 Z1 0.14888 0.00000 0.00000 0.00013 0.00014 0.14902 X2 2.25174 0.00001 0.00000 -0.00018 -0.00018 2.25156 Y2 -2.57768 0.00000 0.00000 0.00005 0.00005 -2.57763 Z2 0.14843 0.00000 0.00000 -0.00004 -0.00003 0.14839 X3 2.05457 0.00000 0.00000 -0.00045 -0.00046 2.05411 Y3 -4.61771 0.00000 0.00000 0.00009 0.00008 -4.61763 Z3 -0.02400 0.00000 0.00000 -0.00012 -0.00012 -0.02412 X4 2.05360 0.00000 0.00000 0.00026 0.00026 2.05385 Y4 4.61767 0.00000 0.00000 0.00005 0.00004 4.61772 Z4 -0.02307 0.00000 0.00000 0.00006 0.00006 -0.02301 X5 1.48756 0.00000 0.00000 0.00016 0.00015 1.48771 Y5 -1.47216 0.00000 0.00000 0.00005 0.00005 -1.47211 Z5 2.67604 0.00000 0.00000 0.00007 0.00007 2.67611 X6 -0.35163 0.00000 0.00000 0.00034 0.00033 -0.35130 Y6 -2.23713 0.00000 0.00000 -0.00006 -0.00007 -2.23720 Z6 3.23523 0.00000 0.00000 0.00054 0.00053 3.23576 X7 2.83569 0.00000 0.00000 0.00057 0.00055 2.83624 Y7 -2.15832 0.00000 0.00000 0.00017 0.00017 -2.15815 Z7 4.09612 0.00000 0.00000 -0.00025 -0.00025 4.09588 X8 1.48768 0.00000 0.00000 -0.00003 -0.00004 1.48764 Y8 1.47146 0.00000 0.00000 0.00006 0.00005 1.47151 Z8 2.67642 0.00000 0.00000 0.00005 0.00005 2.67647 X9 -0.35126 0.00000 0.00000 -0.00014 -0.00016 -0.35142 Y9 2.23639 0.00000 0.00000 -0.00001 -0.00002 2.23637 Z9 3.23654 0.00000 0.00000 -0.00022 -0.00023 3.23631 X10 2.83644 0.00000 0.00000 -0.00029 -0.00031 2.83614 Y10 2.15714 0.00000 0.00000 0.00015 0.00015 2.15729 Z10 4.09613 0.00000 0.00000 0.00025 0.00026 4.09639 X11 -1.42824 0.00001 0.00000 -0.00004 -0.00004 -1.42828 Y11 1.31323 0.00000 0.00000 0.00000 -0.00001 1.31322 Z11 -1.83740 0.00000 0.00000 -0.00003 -0.00004 -1.83744 X12 -4.53925 -0.00001 0.00000 -0.00005 -0.00006 -4.53931 Y12 -0.00013 0.00000 0.00000 -0.00008 -0.00009 -0.00022 Z12 0.78900 0.00000 0.00000 -0.00006 -0.00008 0.78892 X13 -1.42823 -0.00001 0.00000 0.00001 0.00001 -1.42822 Y13 -1.31289 0.00000 0.00000 0.00003 0.00002 -1.31287 Z13 -1.83773 -0.00001 0.00000 -0.00002 -0.00003 -1.83776 X14 -0.94646 0.00000 0.00000 0.00013 0.00013 -0.94633 Y14 2.53725 0.00000 0.00000 0.00008 0.00008 2.53733 Z14 -3.38996 0.00000 0.00000 0.00009 0.00009 -3.38987 X15 -4.15439 0.00000 0.00000 -0.00004 -0.00005 -4.15444 Y15 -0.00040 0.00000 0.00000 -0.00005 -0.00006 -0.00046 Z15 2.82987 0.00000 0.00000 -0.00007 -0.00008 2.82979 X16 -6.58717 0.00000 0.00000 -0.00004 -0.00005 -6.58722 Y16 -0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00023 Z16 0.45334 0.00000 0.00000 -0.00008 -0.00011 0.45323 X17 -0.94630 0.00000 0.00000 0.00010 0.00011 -0.94620 Y17 -2.53661 0.00000 0.00000 0.00004 0.00004 -2.53657 Z17 -3.39049 0.00000 0.00000 0.00001 0.00000 -3.39049 X18 -3.42639 0.00000 0.00000 -0.00010 -0.00010 -3.42649 Y18 2.16932 0.00001 0.00000 -0.00003 -0.00003 2.16928 Z18 -0.35323 -0.00001 0.00000 -0.00009 -0.00011 -0.35333 X19 -3.42640 0.00000 0.00000 0.00003 0.00002 -3.42638 Y19 -2.16931 -0.00001 0.00000 -0.00007 -0.00008 -2.16939 Z19 -0.35382 0.00000 0.00000 -0.00003 -0.00005 -0.35386 X20 3.98787 0.00000 0.00000 0.00007 0.00007 3.98794 Y20 1.32963 0.00000 0.00000 -0.00004 -0.00005 1.32958 Z20 -1.36624 0.00000 0.00000 0.00005 0.00006 -1.36618 X21 5.01394 0.00000 0.00000 0.00008 0.00008 5.01402 Y21 2.35173 0.00000 0.00000 -0.00009 -0.00009 2.35164 Z21 -2.82428 0.00000 0.00000 0.00003 0.00005 -2.82424 X22 3.98815 -0.00001 0.00000 -0.00014 -0.00014 3.98801 Y22 -1.32899 0.00000 0.00000 -0.00006 -0.00007 -1.32906 Z22 -1.36647 0.00001 0.00000 -0.00004 -0.00003 -1.36650 X23 5.01449 0.00000 0.00000 -0.00034 -0.00033 5.01415 Y23 -2.35063 0.00000 0.00000 -0.00008 -0.00008 -2.35071 Z23 -2.82465 0.00000 0.00000 -0.00017 -0.00016 -2.82481 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 2 Normal termination of Gaussian 09 at Sat Jan 27 16:47:57 2018.