Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6748. 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 19-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kgw15\Desktop\EX2\endo-TSM1-energy.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/38=1,57=2/1; 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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.81403 -0.70621 1.46658 C 1.10322 -1.36646 0.28654 C 1.10254 1.36633 0.28739 C 0.81358 0.70523 1.46701 H 0.37104 -1.24623 2.29958 H 0.37018 1.24447 2.30029 C -0.7558 0.69172 -0.88987 H -0.45043 1.34632 -1.69465 C -0.75586 -0.69167 -0.88999 H -0.45064 -1.34615 -1.69493 H 0.96336 2.44524 0.23907 H 0.96463 -2.44542 0.23764 C 2.08272 0.77931 -0.70698 H 1.88314 1.17281 -1.71278 H 3.08768 1.14019 -0.44811 C 2.0827 -0.77836 -0.70786 H 1.88234 -1.17074 -1.71395 H 3.08786 -1.13955 -0.45021 O -1.79727 -1.14409 -0.0833 O -1.79743 1.14407 -0.08334 C -2.5874 -0.00001 0.20791 H -3.49505 -0.00006 -0.42148 H -2.85487 -0.00006 1.26828 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814028 -0.706212 1.466581 2 6 0 1.103217 -1.366459 0.286541 3 6 0 1.102537 1.366331 0.287385 4 6 0 0.813576 0.705230 1.467007 5 1 0 0.371042 -1.246225 2.299582 6 1 0 0.370183 1.244469 2.300293 7 6 0 -0.755800 0.691721 -0.889867 8 1 0 -0.450426 1.346318 -1.694650 9 6 0 -0.755858 -0.691668 -0.889990 10 1 0 -0.450641 -1.346147 -1.694928 11 1 0 0.963359 2.445244 0.239066 12 1 0 0.964632 -2.445424 0.237635 13 6 0 2.082716 0.779310 -0.706981 14 1 0 1.883140 1.172814 -1.712778 15 1 0 3.087678 1.140188 -0.448111 16 6 0 2.082701 -0.778356 -0.707861 17 1 0 1.882341 -1.170741 -1.713946 18 1 0 3.087861 -1.139550 -0.450207 19 8 0 -1.797267 -1.144088 -0.083297 20 8 0 -1.797425 1.144066 -0.083344 21 6 0 -2.587402 -0.000006 0.207914 22 1 0 -3.495052 -0.000058 -0.421478 23 1 0 -2.854869 -0.000057 1.268279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382769 0.000000 3 C 2.401911 2.732790 0.000000 4 C 1.411442 2.401934 1.382773 0.000000 5 H 1.087079 2.145430 3.377791 2.167301 0.000000 6 H 2.167309 3.377792 2.145458 1.087079 2.490694 7 C 3.157756 3.012638 2.300964 2.831604 3.898460 8 H 3.975563 3.701092 2.518046 3.464790 4.832182 9 C 2.831639 2.301245 3.012508 3.157512 3.427945 10 H 3.464685 2.518155 3.701279 3.975453 4.079370 11 H 3.385376 3.814563 1.088925 2.134929 4.268900 12 H 2.134912 1.088927 3.814573 3.385379 2.458059 13 C 2.922450 2.559459 1.514631 2.518418 4.008995 14 H 3.844745 3.324675 2.155793 3.387275 4.923131 15 H 3.499246 3.280408 2.129056 3.004730 4.541464 16 C 2.518518 1.514625 2.559476 2.922628 3.491904 17 H 3.387157 2.155757 3.324177 3.844475 4.289304 18 H 3.005358 2.129107 3.281005 3.500185 3.867018 19 O 3.068015 2.932411 3.853372 3.555267 3.223369 20 O 3.556049 3.853995 2.932000 3.068141 4.011742 21 C 3.694955 3.936248 3.935587 3.694499 3.831518 22 H 4.757267 4.848961 4.848436 4.756898 4.889149 23 H 3.741495 4.300850 4.300027 3.740910 3.608742 6 7 8 9 10 6 H 0.000000 7 C 3.427899 0.000000 8 H 4.079625 1.081400 0.000000 9 C 3.898012 1.383389 2.212273 0.000000 10 H 4.831856 2.212273 2.692465 1.081400 0.000000 11 H 2.458124 2.702747 2.635467 3.751092 4.484905 12 H 4.268868 3.751377 4.484799 2.703199 2.635566 13 C 3.491825 2.845750 2.777372 3.202307 3.451305 14 H 4.289395 2.805822 2.340077 3.334304 3.433951 15 H 3.866443 3.894688 3.756931 4.280622 4.500679 16 C 4.009181 3.201771 3.450322 2.845717 2.777501 17 H 4.922802 3.332815 3.431874 2.805086 2.339644 18 H 4.542529 4.280255 4.499739 3.894635 3.756729 19 O 4.010554 2.259514 3.257693 1.392828 2.109878 20 O 3.223404 1.392867 2.109886 2.259526 3.257636 21 C 3.830676 2.244633 3.162120 2.244625 3.162064 22 H 4.888448 2.863817 3.564189 2.863741 3.563996 23 H 3.607611 3.089052 4.046359 3.089061 4.046340 11 12 13 14 15 11 H 0.000000 12 H 4.890668 0.000000 13 C 2.218851 3.541373 0.000000 14 H 2.504949 4.211818 1.098319 0.000000 15 H 2.586139 4.223054 1.098724 1.746814 0.000000 16 C 3.541355 2.218819 1.557666 2.203803 2.181344 17 H 4.211191 2.505130 2.203821 2.343555 2.897511 18 H 4.223666 2.585834 2.181347 2.896975 2.279739 19 O 4.539634 3.069944 4.375238 4.644205 5.404969 20 O 3.069029 4.540531 3.946830 4.025226 4.898704 21 C 4.311394 4.312528 4.822278 5.005028 5.825542 22 H 5.127694 5.128648 5.639186 5.654028 6.680809 23 H 4.649478 4.650875 5.374831 5.719358 6.289676 16 17 18 19 20 16 C 0.000000 17 H 1.098325 0.000000 18 H 1.098723 1.746794 0.000000 19 O 3.946896 4.024828 4.898890 0.000000 20 O 4.375055 4.643046 5.405137 2.288154 0.000000 21 C 4.822275 5.004275 5.825830 1.420578 1.420491 22 H 5.639068 5.653081 6.680869 2.075005 2.074920 23 H 5.374986 5.718857 6.290284 2.062544 2.062545 21 22 23 21 C 0.000000 22 H 1.104519 0.000000 23 H 1.093578 1.806962 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 -0.814028 0.706212 1.466581 2 6 0 -1.103217 1.366459 0.286541 3 6 0 -1.102537 -1.366331 0.287385 4 6 0 -0.813576 -0.705230 1.467007 5 1 0 -0.371042 1.246225 2.299582 6 1 0 -0.370183 -1.244469 2.300293 7 6 0 0.755800 -0.691721 -0.889867 8 1 0 0.450426 -1.346318 -1.694650 9 6 0 0.755858 0.691668 -0.889990 10 1 0 0.450641 1.346147 -1.694928 11 1 0 -0.963359 -2.445244 0.239066 12 1 0 -0.964632 2.445424 0.237635 13 6 0 -2.082716 -0.779310 -0.706981 14 1 0 -1.883140 -1.172814 -1.712778 15 1 0 -3.087678 -1.140188 -0.448111 16 6 0 -2.082701 0.778356 -0.707861 17 1 0 -1.882341 1.170741 -1.713946 18 1 0 -3.087861 1.139550 -0.450207 19 8 0 1.797267 1.144088 -0.083297 20 8 0 1.797425 -1.144066 -0.083344 21 6 0 2.587402 0.000006 0.207914 22 1 0 3.495052 0.000058 -0.421478 23 1 0 2.854869 0.000057 1.268279 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533309 0.9990067 0.9274024 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.538289978289 1.334547248835 2.771436372557 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 -1.538289978289 1.334547248835 2.771436372557 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 -1.538289978289 1.334547248835 2.771436372557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.538289978289 1.334547248835 2.771436372557 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -2.084778026216 2.582233242564 0.541483946707 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 -2.084778026216 2.582233242564 0.541483946707 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 -2.084778026216 2.582233242564 0.541483946707 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -2.084778026216 2.582233242564 0.541483946707 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.083492858126 -2.581991436086 0.543078875563 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 -2.083492858126 -2.581991436086 0.543078875563 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 -2.083492858126 -2.581991436086 0.543078875563 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.083492858126 -2.581991436086 0.543078875563 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.537435742374 -1.332691583592 2.772241395890 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 C4 Shell 14 SP 3 bf 47 - 50 -1.537435742374 -1.332691583592 2.772241395890 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 C4 Shell 15 SP 1 bf 51 - 54 -1.537435742374 -1.332691583592 2.772241395890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.537435742374 -1.332691583592 2.772241395890 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.701167788081 2.355023952048 4.345580130977 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.701167788081 2.355023952048 4.345580130977 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.699544372684 -2.351705588725 4.346923726258 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 -0.699544372684 -2.351705588725 4.346923726258 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 1.428255096387 -1.307163184641 -1.681604993829 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 C7 Shell 22 SP 3 bf 66 - 69 1.428255096387 -1.307163184641 -1.681604993829 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 C7 Shell 23 SP 1 bf 70 - 73 1.428255096387 -1.307163184641 -1.681604993829 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 1.428255096387 -1.307163184641 -1.681604993829 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.851181905248 -2.544172259293 -3.202424460231 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.851181905248 -2.544172259293 -3.202424460231 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 1.428364622383 1.307063160609 -1.681837430143 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 28 SP 3 bf 83 - 86 1.428364622383 1.307063160609 -1.681837430143 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 29 SP 1 bf 87 - 90 1.428364622383 1.307063160609 -1.681837430143 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 1.428364622383 1.307063160609 -1.681837430143 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.851588044324 2.543849213099 -3.202949804096 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.851588044324 2.543849213099 -3.202949804096 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.820484493478 -4.620841519437 0.451769198548 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.820484493478 -4.620841519437 0.451769198548 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.822890391019 4.621181607359 0.449065000452 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.822890391019 4.621181607359 0.449065000452 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.935762762481 -1.472682567184 -1.336000540290 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 38 SP 3 bf 104 - 107 -3.935762762481 -1.472682567184 -1.336000540290 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 39 SP 1 bf 108 - 111 -3.935762762481 -1.472682567184 -1.336000540290 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.935762762481 -1.472682567184 -1.336000540290 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.558618757563 -2.216297348109 -3.236681415568 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.558618757563 -2.216297348109 -3.236681415568 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.834865696059 -2.154643211317 -0.846807136270 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.834865696059 -2.154643211317 -0.846807136270 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.935734504550 1.470879579324 -1.337663499287 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 C16 Shell 46 SP 3 bf 123 - 126 -3.935734504550 1.470879579324 -1.337663499287 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 C16 Shell 47 SP 1 bf 127 - 130 -3.935734504550 1.470879579324 -1.337663499287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.935734504550 1.470879579324 -1.337663499287 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.557108998723 2.212379779291 -3.238888615691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.557108998723 2.212379779291 -3.238888615691 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.835211644678 2.153437263405 -0.850768002244 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 -5.835211644678 2.153437263405 -0.850768002244 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.396342399158 2.162013116457 -0.157408586827 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 3.396342399158 2.162013116457 -0.157408586827 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 3.396342399158 2.162013116457 -0.157408586827 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.396342399158 2.162013116457 -0.157408586827 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.396641105098 -2.161971293401 -0.157497403956 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 3.396641105098 -2.161971293401 -0.157497403956 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 3.396641105098 -2.161971293401 -0.157497403956 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.396641105098 -2.161971293401 -0.157497403956 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.889481221771 0.000011507512 0.392900450056 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 4.889481221771 0.000011507512 0.392900450056 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 4.889481221771 0.000011507512 0.392900450056 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.889481221771 0.000011507512 0.392900450056 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.604691146282 0.000109824526 -0.796478060173 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 6.604691146282 0.000109824526 -0.796478060173 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 5.394920601353 0.000107898649 2.396699900954 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 5.394920601353 0.000107898649 2.396699900954 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 649.1369261100 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= 1.09D-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=164758057. 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) = -500.490586533 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00641 -0.83058 -0.76111 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60787 -0.60674 Alpha occ. eigenvalues -- -0.58529 -0.52882 -0.50066 -0.49469 -0.47085 Alpha occ. eigenvalues -- -0.45311 -0.45144 -0.43987 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38849 -0.37955 -0.36267 -0.35120 -0.34584 Alpha occ. eigenvalues -- -0.32854 -0.32253 -0.31725 -0.27466 -0.19648 Alpha occ. eigenvalues -- -0.19049 Alpha virt. eigenvalues -- -0.00462 0.01544 0.08100 0.10930 0.11267 Alpha virt. eigenvalues -- 0.11964 0.13058 0.13384 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16964 0.17166 0.17518 0.18003 0.19724 Alpha virt. eigenvalues -- 0.20299 0.21249 0.24290 0.24319 0.24790 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32869 0.37584 0.43552 Alpha virt. eigenvalues -- 0.47077 0.48268 0.48732 0.50572 0.53040 Alpha virt. eigenvalues -- 0.53407 0.54681 0.57018 0.57365 0.58250 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62644 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68027 0.69180 0.72548 0.73815 0.74715 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81304 0.82472 0.83568 Alpha virt. eigenvalues -- 0.84779 0.84912 0.85907 0.86660 0.88226 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89724 0.90402 0.91950 Alpha virt. eigenvalues -- 0.95053 0.96228 0.97336 0.98563 1.01138 Alpha virt. eigenvalues -- 1.05340 1.07603 1.12048 1.12963 1.14031 Alpha virt. eigenvalues -- 1.14805 1.19961 1.20298 1.25150 1.28992 Alpha virt. eigenvalues -- 1.31437 1.32927 1.39995 1.41505 1.44141 Alpha virt. eigenvalues -- 1.46297 1.48674 1.53314 1.56371 1.58421 Alpha virt. eigenvalues -- 1.62901 1.64396 1.67996 1.73240 1.74688 Alpha virt. eigenvalues -- 1.75981 1.79210 1.85799 1.87093 1.89377 Alpha virt. eigenvalues -- 1.89864 1.94416 1.96129 1.96313 1.98887 Alpha virt. eigenvalues -- 2.01309 2.01545 2.02324 2.05917 2.07779 Alpha virt. eigenvalues -- 2.09878 2.11357 2.18133 2.18383 2.23780 Alpha virt. eigenvalues -- 2.26187 2.27809 2.27956 2.31624 2.31861 Alpha virt. eigenvalues -- 2.37236 2.41458 2.44860 2.45987 2.46409 Alpha virt. eigenvalues -- 2.48232 2.51085 2.55050 2.59076 2.63366 Alpha virt. eigenvalues -- 2.64870 2.67413 2.69191 2.70149 2.75471 Alpha virt. eigenvalues -- 2.76769 2.80341 2.88864 2.89668 2.94339 Alpha virt. eigenvalues -- 3.13273 3.13759 4.01197 4.12424 4.12772 Alpha virt. eigenvalues -- 4.22314 4.28832 4.36075 4.37987 4.44862 Alpha virt. eigenvalues -- 4.50901 4.60324 4.87091 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16816 -19.16815 -10.28603 -10.23738 -10.23677 1 1 C 1S 0.00003 0.00000 -0.00001 -0.00015 -0.00014 2 2S 0.00008 -0.00003 -0.00003 -0.00021 -0.00033 3 2PX 0.00007 0.00001 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 0.00000 0.00001 0.00005 -0.00002 5 2PZ -0.00002 -0.00001 -0.00004 0.00014 0.00014 6 3S -0.00088 0.00040 0.00056 0.00021 0.00042 7 3PX -0.00010 0.00002 0.00004 0.00015 0.00041 8 3PY 0.00026 -0.00012 0.00012 -0.00017 -0.00110 9 3PZ 0.00032 -0.00008 -0.00013 -0.00011 0.00054 10 4XX 0.00009 0.00000 -0.00003 -0.00015 -0.00015 11 4YY 0.00005 0.00001 -0.00001 -0.00013 -0.00013 12 4ZZ 0.00004 0.00000 0.00000 -0.00014 -0.00013 13 4XY 0.00001 -0.00001 0.00001 -0.00004 -0.00008 14 4XZ -0.00002 -0.00001 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 -0.00004 0.00000 16 2 C 1S -0.00002 -0.00001 0.00003 -0.00009 -0.00025 17 2S -0.00013 -0.00003 0.00008 -0.00039 -0.00093 18 2PX 0.00004 0.00002 0.00004 -0.00006 -0.00005 19 2PY 0.00000 0.00001 -0.00004 0.00007 0.00013 20 2PZ 0.00003 0.00001 0.00002 -0.00002 -0.00005 21 3S 0.00104 0.00005 -0.00054 0.00140 0.00418 22 3PX -0.00010 -0.00010 -0.00018 0.00077 0.00117 23 3PY -0.00042 0.00001 0.00038 -0.00027 -0.00133 24 3PZ -0.00027 -0.00017 -0.00029 -0.00005 0.00027 25 4XX 0.00003 0.00000 0.00004 -0.00002 -0.00012 26 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 27 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 28 4XY 0.00001 0.00001 0.00002 -0.00008 -0.00014 29 4XZ 0.00001 0.00000 -0.00002 -0.00008 -0.00009 30 4YZ 0.00002 0.00001 0.00002 0.00000 0.00001 31 3 C 1S 0.00000 -0.00002 0.00003 -0.00009 0.00025 32 2S 0.00004 -0.00013 0.00008 -0.00040 0.00093 33 2PX 0.00000 0.00005 0.00004 -0.00007 0.00005 34 2PY -0.00001 -0.00001 0.00004 -0.00007 0.00013 35 2PZ 0.00000 0.00003 0.00002 -0.00002 0.00005 36 3S -0.00048 0.00092 -0.00054 0.00145 -0.00417 37 3PX -0.00004 -0.00014 -0.00018 0.00078 -0.00116 38 3PY -0.00022 0.00036 -0.00038 0.00028 -0.00133 39 3PZ -0.00001 -0.00032 -0.00029 -0.00005 -0.00027 40 4XX -0.00002 0.00003 0.00004 -0.00002 0.00012 41 4YY -0.00001 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00000 -0.00001 -0.00002 0.00008 -0.00014 44 4XZ -0.00001 0.00001 -0.00002 -0.00009 0.00009 45 4YZ 0.00000 -0.00002 -0.00002 0.00000 0.00001 46 4 C 1S -0.00002 0.00002 -0.00001 -0.00016 0.00014 47 2S -0.00006 0.00005 -0.00003 -0.00021 0.00032 48 2PX -0.00002 0.00006 -0.00004 -0.00009 0.00005 49 2PY 0.00001 -0.00001 -0.00001 -0.00005 -0.00003 50 2PZ 0.00000 -0.00003 -0.00004 0.00014 -0.00014 51 3S 0.00079 -0.00056 0.00056 0.00021 -0.00042 52 3PX 0.00007 -0.00007 0.00004 0.00015 -0.00041 53 3PY 0.00023 -0.00017 -0.00012 0.00018 -0.00110 54 3PZ -0.00023 0.00024 -0.00013 -0.00010 -0.00054 55 4XX -0.00004 0.00008 -0.00003 -0.00015 0.00015 56 4YY -0.00002 0.00005 -0.00001 -0.00013 0.00013 57 4ZZ -0.00002 0.00003 0.00000 -0.00014 0.00013 58 4XY 0.00002 0.00000 -0.00001 0.00004 -0.00008 59 4XZ 0.00000 -0.00002 0.00002 -0.00003 0.00002 60 4YZ -0.00001 0.00001 0.00000 0.00004 0.00001 61 5 H 1S 0.00004 0.00000 -0.00003 0.00005 -0.00002 62 2S -0.00006 0.00001 -0.00005 -0.00014 -0.00013 63 6 H 1S -0.00003 0.00003 -0.00003 0.00005 0.00002 64 2S 0.00004 -0.00005 -0.00005 -0.00014 0.00013 65 7 C 1S -0.00001 0.00000 -0.00012 0.70563 -0.69876 66 2S -0.00001 0.00029 -0.00037 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3S -0.00207 -0.00033 0.00099 -0.00717 -0.01894 88 3PX -0.00111 0.00021 0.00084 0.00005 0.00002 89 3PY -0.00065 -0.00019 -0.00051 -0.00058 0.00446 90 3PZ -0.00102 0.00016 0.00071 -0.00058 -0.00249 91 4XX 0.00010 0.00000 0.00012 -0.00635 -0.00614 92 4YY 0.00012 -0.00008 -0.00003 -0.00640 -0.00593 93 4ZZ 0.00006 -0.00003 -0.00006 -0.00631 -0.00611 94 4XY 0.00006 0.00004 -0.00004 0.00009 -0.00004 95 4XZ 0.00007 0.00000 0.00017 0.00019 0.00021 96 4YZ 0.00006 0.00005 0.00001 -0.00008 -0.00001 97 10 H 1S 0.00007 0.00009 0.00006 -0.00027 -0.00008 98 2S -0.00002 0.00010 0.00031 0.00162 0.00090 99 11 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 100 2S -0.00003 0.00006 -0.00012 -0.00011 0.00006 101 12 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 102 2S 0.00007 0.00000 -0.00012 -0.00010 -0.00006 103 13 C 1S -0.00001 0.00002 -0.00002 -0.00007 0.00005 104 2S -0.00006 0.00012 -0.00005 -0.00009 0.00007 105 2PX -0.00002 0.00000 -0.00004 -0.00013 0.00014 106 2PY 0.00001 0.00002 -0.00004 -0.00003 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3 2PX 0.60694 4 2PY 0.74877 5 2PZ 0.72131 6 3S 0.49775 7 3PX 0.40285 8 3PY 0.20003 9 3PZ 0.21529 10 4XX -0.01975 11 4YY 0.00166 12 4ZZ 0.00313 13 4XY 0.00646 14 4XZ 0.00532 15 4YZ 0.01200 16 2 C 1S 1.99262 17 2S 0.70375 18 2PX 0.60221 19 2PY 0.72573 20 2PZ 0.69723 21 3S 0.58677 22 3PX 0.33980 23 3PY 0.24540 24 3PZ 0.24612 25 4XX -0.01607 26 4YY 0.01166 27 4ZZ -0.00553 28 4XY 0.00345 29 4XZ 0.00783 30 4YZ 0.00693 31 3 C 1S 1.99262 32 2S 0.70375 33 2PX 0.60229 34 2PY 0.72574 35 2PZ 0.69714 36 3S 0.58679 37 3PX 0.33965 38 3PY 0.24545 39 3PZ 0.24620 40 4XX -0.01606 41 4YY 0.01166 42 4ZZ -0.00554 43 4XY 0.00345 44 4XZ 0.00783 45 4YZ 0.00693 46 4 C 1S 1.99196 47 2S 0.70787 48 2PX 0.60697 49 2PY 0.74878 50 2PZ 0.72129 51 3S 0.49777 52 3PX 0.40284 53 3PY 0.20001 54 3PZ 0.21533 55 4XX -0.01975 56 4YY 0.00165 57 4ZZ 0.00313 58 4XY 0.00646 59 4XZ 0.00532 60 4YZ 0.01200 61 5 H 1S 0.53326 62 2S 0.34345 63 6 H 1S 0.53326 64 2S 0.34345 65 7 C 1S 1.99220 66 2S 0.70368 67 2PX 0.60643 68 2PY 0.75458 69 2PZ 0.64392 70 3S 0.48906 71 3PX 0.27364 72 3PY 0.17606 73 3PZ 0.24789 74 4XX -0.00673 75 4YY 0.00492 76 4ZZ -0.00148 77 4XY 0.01212 78 4XZ 0.01183 79 4YZ 0.01347 80 8 H 1S 0.52886 81 2S 0.31106 82 9 C 1S 1.99220 83 2S 0.70368 84 2PX 0.60643 85 2PY 0.75458 86 2PZ 0.64394 87 3S 0.48904 88 3PX 0.27369 89 3PY 0.17607 90 3PZ 0.24781 91 4XX -0.00674 92 4YY 0.00492 93 4ZZ -0.00147 94 4XY 0.01211 95 4XZ 0.01183 96 4YZ 0.01347 97 10 H 1S 0.52886 98 2S 0.31106 99 11 H 1S 0.53316 100 2S 0.34211 101 12 H 1S 0.53316 102 2S 0.34212 103 13 C 1S 1.99218 104 2S 0.68146 105 2PX 0.70886 106 2PY 0.68425 107 2PZ 0.71024 108 3S 0.58577 109 3PX 0.31161 110 3PY 0.27244 111 3PZ 0.30473 112 4XX 0.00442 113 4YY -0.00230 114 4ZZ 0.00462 115 4XY 0.00713 116 4XZ 0.00536 117 4YZ 0.00752 118 14 H 1S 0.53342 119 2S 0.33923 120 15 H 1S 0.52925 121 2S 0.32171 122 16 C 1S 1.99218 123 2S 0.68146 124 2PX 0.70887 125 2PY 0.68424 126 2PZ 0.71023 127 3S 0.58577 128 3PX 0.31164 129 3PY 0.27241 130 3PZ 0.30475 131 4XX 0.00443 132 4YY -0.00230 133 4ZZ 0.00463 134 4XY 0.00714 135 4XZ 0.00535 136 4YZ 0.00751 137 17 H 1S 0.53342 138 2S 0.33924 139 18 H 1S 0.52925 140 2S 0.32172 141 19 O 1S 1.99235 142 2S 0.89849 143 2PX 0.90465 144 2PY 0.96622 145 2PZ 1.04400 146 3S 1.01130 147 3PX 0.48638 148 3PY 0.56111 149 3PZ 0.60063 150 4XX 0.00298 151 4YY -0.00141 152 4ZZ -0.00756 153 4XY 0.00877 154 4XZ 0.00462 155 4YZ 0.00584 156 20 O 1S 1.99235 157 2S 0.89848 158 2PX 0.90464 159 2PY 0.96621 160 2PZ 1.04406 161 3S 1.01128 162 3PX 0.48634 163 3PY 0.56108 164 3PZ 0.60068 165 4XX 0.00299 166 4YY -0.00141 167 4ZZ -0.00756 168 4XY 0.00877 169 4XZ 0.00462 170 4YZ 0.00584 171 21 C 1S 1.99194 172 2S 0.71161 173 2PX 0.67639 174 2PY 0.53362 175 2PZ 0.77476 176 3S 0.44898 177 3PX 0.18886 178 3PY 0.10120 179 3PZ 0.28838 180 4XX 0.00763 181 4YY 0.00402 182 4ZZ 0.01051 183 4XY 0.02512 184 4XZ 0.01630 185 4YZ 0.01271 186 22 H 1S 0.54065 187 2S 0.33331 188 23 H 1S 0.54105 189 2S 0.30638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863709 0.567595 -0.040455 0.513822 0.366952 -0.050071 2 C 0.567595 4.996703 -0.023077 -0.040451 -0.049077 0.005862 3 C -0.040455 -0.023077 4.996784 0.567547 0.005863 -0.049080 4 C 0.513822 -0.040451 0.567547 4.863827 -0.050073 0.366956 5 H 0.366952 -0.049077 0.005863 -0.050073 0.612048 -0.007056 6 H -0.050071 0.005862 -0.049080 0.366956 -0.007056 0.612045 7 C -0.027127 -0.005095 0.108674 -0.014275 0.000247 0.000047 8 H 0.001155 0.001566 -0.025387 -0.000241 0.000012 -0.000105 9 C -0.014265 0.108660 -0.005097 -0.027141 0.000047 0.000247 10 H -0.000243 -0.025381 0.001566 0.001156 -0.000105 0.000012 11 H 0.007059 0.000197 0.361728 -0.038391 -0.000146 -0.007910 12 H -0.038389 0.361726 0.000197 0.007058 -0.007912 -0.000146 13 C -0.030111 -0.035099 0.371219 -0.024798 -0.000116 0.005621 14 H 0.000898 0.001632 -0.037700 0.003492 0.000016 -0.000185 15 H 0.001830 0.002202 -0.034293 -0.005812 -0.000002 -0.000064 16 C -0.024798 0.371250 -0.035084 -0.030126 0.005622 -0.000116 17 H 0.003487 -0.037719 0.001626 0.000900 -0.000185 0.000016 18 H -0.005801 -0.034285 0.002209 0.001825 -0.000064 -0.000002 19 O 0.001629 -0.020426 -0.000065 0.002497 0.000453 -0.000013 20 O 0.002488 -0.000062 -0.020442 0.001625 -0.000013 0.000454 21 C 0.002090 0.001060 0.001061 0.002093 0.000109 0.000109 22 H 0.000173 -0.000104 -0.000104 0.000173 0.000002 0.000002 23 H -0.000028 0.000223 0.000224 -0.000027 0.000088 0.000088 7 8 9 10 11 12 1 C -0.027127 0.001155 -0.014265 -0.000243 0.007059 -0.038389 2 C -0.005095 0.001566 0.108660 -0.025381 0.000197 0.361726 3 C 0.108674 -0.025387 -0.005097 0.001566 0.361728 0.000197 4 C -0.014275 -0.000241 -0.027141 0.001156 -0.038391 0.007058 5 H 0.000247 0.000012 0.000047 -0.000105 -0.000146 -0.007912 6 H 0.000047 -0.000105 0.000247 0.000012 -0.007910 -0.000146 7 C 4.925737 0.363414 0.511419 -0.045550 -0.008930 0.000944 8 H 0.363414 0.566928 -0.045538 -0.000242 0.000006 -0.000045 9 C 0.511419 -0.045538 4.925705 0.363418 0.000945 -0.008921 10 H -0.045550 -0.000242 0.363418 0.566924 -0.000045 0.000008 11 H -0.008930 0.000006 0.000945 -0.000045 0.610151 -0.000003 12 H 0.000944 -0.000045 -0.008921 0.000008 -0.000003 0.610165 13 C -0.016340 -0.002061 -0.008678 0.000178 -0.053189 0.005215 14 H -0.005284 0.007909 0.000463 -0.000510 -0.001215 -0.000165 15 H 0.002106 -0.000275 0.000388 0.000014 -0.000540 -0.000109 16 C -0.008677 0.000176 -0.016317 -0.002072 0.005215 -0.053195 17 H 0.000464 -0.000512 -0.005293 0.007919 -0.000165 -0.001208 18 H 0.000388 0.000014 0.002106 -0.000275 -0.000109 -0.000544 19 O -0.040888 0.002096 0.232674 -0.034865 -0.000014 0.000693 20 O 0.232676 -0.034866 -0.040893 0.002095 0.000696 -0.000014 21 C -0.062507 0.005512 -0.062503 0.005512 -0.000074 -0.000074 22 H 0.005055 0.000719 0.005053 0.000719 0.000000 0.000000 23 H 0.005080 -0.000316 0.005084 -0.000316 0.000003 0.000003 13 14 15 16 17 18 1 C -0.030111 0.000898 0.001830 -0.024798 0.003487 -0.005801 2 C -0.035099 0.001632 0.002202 0.371250 -0.037719 -0.034285 3 C 0.371219 -0.037700 -0.034293 -0.035084 0.001626 0.002209 4 C -0.024798 0.003492 -0.005812 -0.030126 0.000900 0.001825 5 H -0.000116 0.000016 -0.000002 0.005622 -0.000185 -0.000064 6 H 0.005621 -0.000185 -0.000064 -0.000116 0.000016 -0.000002 7 C -0.016340 -0.005284 0.002106 -0.008677 0.000464 0.000388 8 H -0.002061 0.007909 -0.000275 0.000176 -0.000512 0.000014 9 C -0.008678 0.000463 0.000388 -0.016317 -0.005293 0.002106 10 H 0.000178 -0.000510 0.000014 -0.002072 0.007919 -0.000275 11 H -0.053189 -0.001215 -0.000540 0.005215 -0.000165 -0.000109 12 H 0.005215 -0.000165 -0.000109 -0.053195 -0.001208 -0.000544 13 C 5.075104 0.356918 0.368642 0.329142 -0.028740 -0.035154 14 H 0.356918 0.625224 -0.043445 -0.028746 -0.011487 0.004709 15 H 0.368642 -0.043445 0.601468 -0.035157 0.004714 -0.010679 16 C 0.329142 -0.028746 -0.035157 5.075102 0.356899 0.368639 17 H -0.028740 -0.011487 0.004714 0.356899 0.625274 -0.043455 18 H -0.035154 0.004709 -0.010679 0.368639 -0.043455 0.601478 19 O 0.000172 -0.000004 -0.000001 0.000366 0.000142 -0.000024 20 O 0.000368 0.000142 -0.000024 0.000171 -0.000004 -0.000001 21 C 0.000003 -0.000011 0.000000 0.000003 -0.000011 0.000000 22 H 0.000003 0.000001 0.000000 0.000003 0.000001 0.000000 23 H -0.000003 -0.000001 0.000000 -0.000003 -0.000001 0.000000 19 20 21 22 23 1 C 0.001629 0.002488 0.002090 0.000173 -0.000028 2 C -0.020426 -0.000062 0.001060 -0.000104 0.000223 3 C -0.000065 -0.020442 0.001061 -0.000104 0.000224 4 C 0.002497 0.001625 0.002093 0.000173 -0.000027 5 H 0.000453 -0.000013 0.000109 0.000002 0.000088 6 H -0.000013 0.000454 0.000109 0.000002 0.000088 7 C -0.040888 0.232676 -0.062507 0.005055 0.005080 8 H 0.002096 -0.034866 0.005512 0.000719 -0.000316 9 C 0.232674 -0.040893 -0.062503 0.005053 0.005084 10 H -0.034865 0.002095 0.005512 0.000719 -0.000316 11 H -0.000014 0.000696 -0.000074 0.000000 0.000003 12 H 0.000693 -0.000014 -0.000074 0.000000 0.000003 13 C 0.000172 0.000368 0.000003 0.000003 -0.000003 14 H -0.000004 0.000142 -0.000011 0.000001 -0.000001 15 H -0.000001 -0.000024 0.000000 0.000000 0.000000 16 C 0.000366 0.000171 0.000003 0.000003 -0.000003 17 H 0.000142 -0.000004 -0.000011 0.000001 -0.000001 18 H -0.000024 -0.000001 0.000000 0.000000 0.000000 19 O 8.198822 -0.045996 0.265654 -0.050443 -0.034098 20 O -0.045996 8.198836 0.265681 -0.050461 -0.034101 21 C 0.265654 0.265681 4.653351 0.344940 0.370043 22 H -0.050443 -0.050461 0.344940 0.685903 -0.067674 23 H -0.034098 -0.034101 0.370043 -0.067674 0.603164 Mulliken charges: 1 1 C -0.101600 2 C -0.147901 3 C -0.147912 4 C -0.101634 5 H 0.123291 6 H 0.123290 7 C 0.078422 8 H 0.160082 9 C 0.078439 10 H 0.160083 11 H 0.124731 12 H 0.124714 13 C -0.278297 14 H 0.127348 15 H 0.149035 16 C -0.278300 17 H 0.127339 18 H 0.149023 19 O -0.478362 20 O -0.478354 21 C 0.207956 22 H 0.126041 23 H 0.152567 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021690 2 C -0.023186 3 C -0.023181 4 C 0.021655 7 C 0.238504 9 C 0.238522 13 C -0.001913 16 C -0.001938 19 O -0.478362 20 O -0.478354 21 C 0.486564 Electronic spatial extent (au): = 1485.2126 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1279 Y= -0.0002 Z= -1.0834 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5597 YY= -66.3034 ZZ= -62.1436 XY= 0.0003 XZ= 2.8262 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4425 YY= -2.3012 ZZ= 1.8587 XY= 0.0003 XZ= 2.8262 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7672 YYY= 0.0006 ZZZ= -0.9055 XYY= -4.0794 XXY= 0.0012 XXZ= 0.4509 XZZ= 11.0204 YZZ= 0.0015 YYZ= -2.8070 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9287 YYYY= -453.5250 ZZZZ= -374.8456 XXXY= 0.0052 XXXZ= 18.8588 YYYX= -0.0059 YYYZ= 0.0020 ZZZX= 10.3905 ZZZY= 0.0056 XXYY= -281.2304 XXZZ= -255.2403 YYZZ= -134.5053 XXYZ= -0.0054 YYXZ= 1.1879 ZZXY= 0.0009 N-N= 6.491369261100D+02 E-N=-2.463381314390D+03 KE= 4.958691981612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168161 29.026255 2 O -19.168152 29.026363 3 O -10.286028 15.888300 4 O -10.237382 15.880865 5 O -10.236774 15.892188 6 O -10.185786 15.881678 7 O -10.185615 15.887774 8 O -10.184998 15.891281 9 O -10.184982 15.885128 10 O -10.169177 15.876564 11 O -10.168688 15.886138 12 O -1.102111 2.290504 13 O -1.006414 2.783790 14 O -0.830582 1.393770 15 O -0.761113 1.732923 16 O -0.735991 1.473515 17 O -0.729959 1.511904 18 O -0.641463 1.871439 19 O -0.607867 1.698317 20 O -0.606737 1.503600 21 O -0.585294 1.405902 22 O -0.528817 1.344151 23 O -0.500659 1.235520 24 O -0.494693 0.988596 25 O -0.470847 1.372429 26 O -0.453107 1.130001 27 O -0.451439 1.557970 28 O -0.439868 1.455787 29 O -0.408475 1.373777 30 O -0.397519 1.222844 31 O -0.388488 1.335669 32 O -0.379548 1.737436 33 O -0.362667 1.576001 34 O -0.351204 2.032414 35 O -0.345836 1.372212 36 O -0.328540 2.080526 37 O -0.322526 1.473607 38 O -0.317250 1.376134 39 O -0.274664 1.485436 40 O -0.196481 1.364393 41 O -0.190490 1.731496 42 V -0.004621 1.485943 43 V 0.015440 1.609568 44 V 0.080997 0.915239 45 V 0.109300 1.687718 46 V 0.112669 1.183818 47 V 0.119640 0.934054 48 V 0.130577 1.027728 49 V 0.133836 1.168768 50 V 0.145637 1.769800 51 V 0.154506 1.476225 52 V 0.169643 1.340294 53 V 0.171662 1.165580 54 V 0.175185 1.481117 55 V 0.180027 1.674344 56 V 0.197240 1.279878 57 V 0.202993 1.210188 58 V 0.212485 2.247190 59 V 0.242896 1.377322 60 V 0.243187 1.426378 61 V 0.247895 1.298357 62 V 0.305771 1.659863 63 V 0.317429 1.461565 64 V 0.328692 1.784171 65 V 0.375842 2.420582 66 V 0.435522 1.974811 67 V 0.470774 1.835977 68 V 0.482679 1.849661 69 V 0.487321 1.724144 70 V 0.505720 1.943149 71 V 0.530405 2.091558 72 V 0.534072 2.106497 73 V 0.546814 2.682736 74 V 0.570179 2.010609 75 V 0.573647 2.105209 76 V 0.582496 1.893070 77 V 0.582919 2.332949 78 V 0.605974 2.037415 79 V 0.626444 1.941511 80 V 0.646688 2.544737 81 V 0.651719 2.585726 82 V 0.680275 2.396446 83 V 0.691797 2.207627 84 V 0.725477 2.419951 85 V 0.738153 2.502933 86 V 0.747145 2.102375 87 V 0.763050 2.595204 88 V 0.804865 2.690010 89 V 0.813044 2.493354 90 V 0.824720 2.635942 91 V 0.835676 2.550269 92 V 0.847789 2.543601 93 V 0.849116 2.717477 94 V 0.859074 2.467827 95 V 0.866603 2.758902 96 V 0.882260 2.477001 97 V 0.888050 2.763381 98 V 0.891085 2.716580 99 V 0.897239 2.420968 100 V 0.904017 2.640546 101 V 0.919504 2.645787 102 V 0.950531 2.581749 103 V 0.962277 2.723083 104 V 0.973358 2.502866 105 V 0.985635 2.701257 106 V 1.011383 2.627351 107 V 1.053397 2.444254 108 V 1.076034 2.863647 109 V 1.120475 2.669845 110 V 1.129634 2.449145 111 V 1.140311 2.491434 112 V 1.148055 2.912722 113 V 1.199606 2.731455 114 V 1.202982 2.410336 115 V 1.251505 2.443006 116 V 1.289916 2.612005 117 V 1.314371 3.090097 118 V 1.329271 2.513579 119 V 1.399955 2.550971 120 V 1.415054 2.593835 121 V 1.441409 2.613705 122 V 1.462969 2.614721 123 V 1.486738 2.665473 124 V 1.533142 2.751251 125 V 1.563714 2.815669 126 V 1.584213 2.784732 127 V 1.629012 2.826507 128 V 1.643964 2.794587 129 V 1.679958 2.875341 130 V 1.732404 2.883722 131 V 1.746876 2.873401 132 V 1.759815 3.108669 133 V 1.792097 3.008204 134 V 1.857988 3.081155 135 V 1.870929 3.167548 136 V 1.893771 3.375293 137 V 1.898642 3.266218 138 V 1.944158 3.272903 139 V 1.961286 3.454093 140 V 1.963130 3.439425 141 V 1.988867 3.731659 142 V 2.013088 3.677874 143 V 2.015446 3.675897 144 V 2.023237 3.500377 145 V 2.059171 3.569053 146 V 2.077794 3.498352 147 V 2.098779 3.469758 148 V 2.113570 3.535373 149 V 2.181334 3.674253 150 V 2.183831 3.631803 151 V 2.237799 3.551418 152 V 2.261872 3.625938 153 V 2.278090 3.580514 154 V 2.279564 3.533885 155 V 2.316239 3.724306 156 V 2.318611 3.591527 157 V 2.372363 3.754067 158 V 2.414577 3.847191 159 V 2.448604 3.809311 160 V 2.459873 3.794997 161 V 2.464088 3.874508 162 V 2.482325 3.840230 163 V 2.510854 4.035296 164 V 2.550499 3.953296 165 V 2.590762 4.382987 166 V 2.633661 4.414769 167 V 2.648705 4.252924 168 V 2.674130 4.230520 169 V 2.691911 4.389572 170 V 2.701488 4.314920 171 V 2.754712 4.306684 172 V 2.767688 4.287817 173 V 2.803408 4.638384 174 V 2.888643 4.501889 175 V 2.896679 4.659949 176 V 2.943390 4.756895 177 V 3.132731 4.935524 178 V 3.137586 4.878588 179 V 4.011973 10.924002 180 V 4.124238 10.774141 181 V 4.127719 10.127471 182 V 4.223137 10.318058 183 V 4.288322 10.231723 184 V 4.360746 10.435506 185 V 4.379865 10.329265 186 V 4.448618 10.394575 187 V 4.509006 10.502766 188 V 4.603235 10.567439 189 V 4.870907 11.529460 Total kinetic energy from orbitals= 4.958691981612D+02 1|1| IMPERIAL COLLEGE-CHWS-134|SP|RB3LYP|6-31G(d)|C9H12O2|KGW15|19-Nov -2017|0||# b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,0,0.814028,-0.706212,1.4665 81|C,0,1.103217,-1.366459,0.286541|C,0,1.102537,1.366331,0.287385|C,0, 0.813576,0.70523,1.467007|H,0,0.371042,-1.246225,2.299582|H,0,0.370183 ,1.244469,2.300293|C,0,-0.7558,0.691721,-0.889867|H,0,-0.450426,1.3463 18,-1.69465|C,0,-0.755858,-0.691668,-0.88999|H,0,-0.450641,-1.346147,- 1.694928|H,0,0.963359,2.445244,0.239066|H,0,0.964632,-2.445424,0.23763 5|C,0,2.082716,0.77931,-0.706981|H,0,1.88314,1.172814,-1.712778|H,0,3. 087678,1.140188,-0.448111|C,0,2.082701,-0.778356,-0.707861|H,0,1.88234 1,-1.170741,-1.713946|H,0,3.087861,-1.13955,-0.450207|O,0,-1.797267,-1 .144088,-0.083297|O,0,-1.797425,1.144066,-0.083344|C,0,-2.587402,-0.00 0006,0.207914|H,0,-3.495052,-0.000058,-0.421478|H,0,-2.854869,-0.00005 7,1.268279||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=4. 067e-009|Dipole=0.0503118,0.0000892,-0.4262522|Quadrupole=0.328993,-1. 7108736,1.3818806,0.0002263,-2.1012453,-0.0000523|PG=C01 [X(C9H12O2)]| |@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 19 17:42:37 2017.