Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7680. 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 07-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp_MO .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/38=1,57=2/1; 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=1,74=-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 -2.91022 1.16099 0. C -2.91001 -0.24589 0.00017 C -1.99096 -0.90624 0.80196 C -1.58701 -0.3208 2.13947 C -1.5869 1.23689 2.13917 C -1.99134 1.82183 0.80159 H -3.45338 1.70157 -0.77164 H -3.45297 -0.78682 -0.77137 H -1.88634 -1.98577 0.71101 H -2.30084 -0.68356 2.8907 H -2.30023 1.60007 2.89067 H -1.88703 2.90137 0.71029 H -0.61361 1.6417 2.43498 H -0.61394 -0.7256 2.436 C 1.60216 0.45788 1.14075 C -0.04398 -0.23719 -0.24918 C -0.04399 1.1525 -0.24942 H 2.68592 0.45784 0.96345 H -0.29894 -0.88495 -1.07072 H -0.29901 1.80002 -1.07114 H 1.39816 0.45806 2.22068 O 1.01344 1.60573 0.53576 O 1.01344 -0.69017 0.53617 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910217 1.160991 0.000000 2 6 0 -2.910011 -0.245890 0.000171 3 6 0 -1.990964 -0.906237 0.801960 4 6 0 -1.587011 -0.320797 2.139466 5 6 0 -1.586898 1.236895 2.139168 6 6 0 -1.991339 1.821832 0.801594 7 1 0 -3.453379 1.701572 -0.771635 8 1 0 -3.452973 -0.786816 -0.771365 9 1 0 -1.886337 -1.985774 0.711014 10 1 0 -2.300842 -0.683560 2.890699 11 1 0 -2.300235 1.600067 2.890668 12 1 0 -1.887029 2.901370 0.710294 13 1 0 -0.613607 1.641699 2.434979 14 1 0 -0.613936 -0.725600 2.436004 15 6 0 1.602160 0.457877 1.140754 16 6 0 -0.043979 -0.237190 -0.249182 17 6 0 -0.043994 1.152500 -0.249424 18 1 0 2.685918 0.457845 0.963454 19 1 0 -0.298942 -0.884952 -1.070724 20 1 0 -0.299015 1.800021 -1.071140 21 1 0 1.398160 0.458064 2.220678 22 8 0 1.013439 1.605730 0.535762 23 8 0 1.013436 -0.690171 0.536171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400333 1.386929 0.000000 4 C 2.919569 2.516451 1.514873 0.000000 5 C 2.516540 2.919690 2.558204 1.557692 0.000000 6 C 1.386939 2.400357 2.728069 2.558172 1.514869 7 H 1.087508 2.164149 3.378687 4.005972 3.488904 8 H 2.164149 1.087509 2.151066 3.488829 4.006101 9 H 3.384671 2.140188 1.088402 2.214096 3.537638 10 H 3.482793 2.986268 2.123309 1.097954 2.182352 11 H 2.986775 3.483440 3.277180 2.182364 1.097951 12 H 2.140175 3.384673 3.810128 3.537641 2.214099 13 H 3.381512 3.842493 3.325033 2.210483 1.094836 14 H 3.842688 3.381622 2.144513 1.094840 2.210464 15 C 4.707147 4.707006 3.858255 3.431409 3.431296 16 C 3.198800 2.876872 2.311552 2.844921 3.202771 17 C 2.877068 3.198726 3.022333 3.202858 2.844828 18 H 5.721834 5.721676 4.874426 4.499690 4.499575 19 H 3.485841 2.893596 2.523953 3.504670 4.057644 20 H 2.893800 3.485794 3.700679 4.057683 3.504544 21 H 4.897717 4.897606 3.919214 3.086173 3.086064 22 O 3.984960 4.371363 3.925210 3.611885 3.077126 23 O 4.371422 3.984736 3.023863 3.077225 3.611775 6 7 8 9 10 6 C 0.000000 7 H 2.151063 0.000000 8 H 3.378701 2.488388 0.000000 9 H 3.810130 4.272047 2.467650 0.000000 10 H 3.276758 4.519943 3.840414 2.572664 0.000000 11 H 2.123400 3.840899 4.520675 4.216688 2.283627 12 H 1.088402 2.467606 4.272026 4.887144 4.216293 13 H 2.144421 4.283721 4.923447 4.213129 2.908827 14 H 3.325349 4.923672 4.283818 2.486490 1.747617 15 C 3.858580 5.546394 5.546154 4.280855 4.427032 16 C 3.022567 3.956736 3.492278 2.715475 3.892497 17 C 2.311882 3.492576 3.956578 3.763699 4.280754 18 H 4.874771 6.499874 6.499597 5.190425 5.466704 19 H 3.700873 4.090236 3.169725 2.627969 4.443088 20 H 2.524197 3.170080 4.090115 4.475255 5.086419 21 H 3.919485 5.834182 5.833999 4.363410 3.928721 22 O 3.024245 4.655205 5.232752 4.619341 4.665944 23 O 3.925466 5.232899 4.654868 3.180855 4.065499 11 12 13 14 15 11 H 0.000000 12 H 2.572578 0.000000 13 H 1.747598 2.486546 0.000000 14 H 2.908445 4.213520 2.367299 0.000000 15 C 4.426679 4.281401 2.825965 2.826548 0.000000 16 C 4.280755 3.764039 3.325571 2.788121 2.263805 17 C 3.892444 2.715950 2.787435 3.326202 2.263828 18 H 5.466310 5.191026 3.801810 3.802365 1.098165 19 H 5.086563 4.475520 4.332774 3.524451 3.210610 20 H 4.443060 2.628358 3.523763 4.333358 3.210653 21 H 3.928254 4.363883 2.343955 2.344346 1.099023 22 O 4.065224 3.181487 2.501119 3.419703 1.424842 23 O 4.665754 4.619760 3.419117 2.501791 1.424827 16 17 18 19 20 16 C 0.000000 17 C 1.389690 0.000000 18 H 3.066904 3.066926 0.000000 19 H 1.076816 2.211502 3.853618 0.000000 20 H 2.211535 1.076818 3.853678 2.684973 0.000000 21 H 2.943357 2.943374 1.799704 3.939184 3.939203 22 O 2.265088 1.392874 2.073101 3.241394 2.083847 23 O 1.392874 2.265117 2.073091 2.083840 3.241455 21 22 23 21 H 0.000000 22 O 2.074630 0.000000 23 O 2.074613 2.295901 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 2.110452 -0.703207 -0.723115 2 6 0 2.110246 0.703674 -0.722944 3 6 0 1.191199 1.364021 0.078845 4 6 0 0.787246 0.778581 1.416351 5 6 0 0.787133 -0.779111 1.416053 6 6 0 1.191574 -1.364048 0.078479 7 1 0 2.653614 -1.243788 -1.494750 8 1 0 2.653208 1.244600 -1.494480 9 1 0 1.086572 2.443558 -0.012101 10 1 0 1.501077 1.141344 2.167584 11 1 0 1.500470 -1.142283 2.167553 12 1 0 1.087264 -2.443586 -0.012821 13 1 0 -0.186158 -1.183915 1.711864 14 1 0 -0.185829 1.183384 1.712889 15 6 0 -2.401925 -0.000093 0.417639 16 6 0 -0.755786 0.694974 -0.972297 17 6 0 -0.755771 -0.694716 -0.972539 18 1 0 -3.485683 -0.000061 0.240339 19 1 0 -0.500823 1.342736 -1.793839 20 1 0 -0.500750 -1.342237 -1.794255 21 1 0 -2.197925 -0.000280 1.497563 22 8 0 -1.813204 -1.147946 -0.187353 23 8 0 -1.813201 1.147955 -0.186944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115935 1.0147439 0.9503095 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.988176272648 -1.328868232524 -1.366489358672 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 3.988176272648 -1.328868232524 -1.366489358672 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 3.988176272648 -1.328868232524 -1.366489358672 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.988176272648 -1.328868232524 -1.366489358672 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.987786806455 1.329751559010 -1.366166215504 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 3.987786806455 1.329751559010 -1.366166215504 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 3.987786806455 1.329751559010 -1.366166215504 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.987786806455 1.329751559010 -1.366166215504 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.251039587493 2.577626422392 0.148995410856 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 2.251039587493 2.577626422392 0.148995410856 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 2.251039587493 2.577626422392 0.148995410856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.251039587493 2.577626422392 0.148995410856 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.487679122924 1.471305102724 2.676515451948 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 1.487679122924 1.471305102724 2.676515451948 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 1.487679122924 1.471305102724 2.676515451948 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.487679122924 1.471305102724 2.676515451948 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.487465786056 -1.472306176678 2.675952313560 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 18 SP 3 bf 62 - 65 1.487465786056 -1.472306176678 2.675952313560 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 19 SP 1 bf 66 - 69 1.487465786056 -1.472306176678 2.675952313560 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.487465786056 -1.472306176678 2.675952313560 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.251748588890 -2.577676859174 0.148303771092 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 C6 Shell 22 SP 3 bf 77 - 80 2.251748588890 -2.577676859174 0.148303771092 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 C6 Shell 23 SP 1 bf 81 - 84 2.251748588890 -2.577676859174 0.148303771092 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.251748588890 -2.577676859174 0.148303771092 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.014603768605 -2.350418204664 -2.824668183222 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.014603768605 -2.350418204664 -2.824668183222 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 27 P 1 bf 93 - 95 5.014603768605 -2.350418204664 -2.824668183222 0.1100000000D+01 0.1000000000D+01 Atom H8 Shell 28 S 3 bf 96 - 96 5.013836216808 2.351953627642 -2.824157957166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 29 S 1 bf 97 - 97 5.013836216808 2.351953627642 -2.824157957166 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 30 P 1 bf 98 - 100 5.013836216808 2.351953627642 -2.824157957166 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 31 S 3 bf 101 - 101 2.053323071266 4.617655689129 -0.022867622025 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 32 S 1 bf 102 - 102 2.053323071266 4.617655689129 -0.022867622025 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 33 P 1 bf 103 - 105 2.053323071266 4.617655689129 -0.022867622025 0.1100000000D+01 0.1000000000D+01 Atom H10 Shell 34 S 3 bf 106 - 106 2.836624171003 2.156827916521 4.096140083934 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 35 S 1 bf 107 - 107 2.836624171003 2.156827916521 4.096140083934 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 36 P 1 bf 108 - 110 2.836624171003 2.156827916521 4.096140083934 0.1100000000D+01 0.1000000000D+01 Atom H11 Shell 37 S 3 bf 111 - 111 2.835477403649 -2.158601703221 4.096081502424 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 38 S 1 bf 112 - 112 2.835477403649 -2.158601703221 4.096081502424 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 39 P 1 bf 113 - 115 2.835477403649 -2.158601703221 4.096081502424 0.1100000000D+01 0.1000000000D+01 Atom H12 Shell 40 S 3 bf 116 - 116 2.054631396090 -4.617708042756 -0.024228224841 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 41 S 1 bf 117 - 117 2.054631396090 -4.617708042756 -0.024228224841 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 42 P 1 bf 118 - 120 2.054631396090 -4.617708042756 -0.024228224841 0.1100000000D+01 0.1000000000D+01 Atom H13 Shell 43 S 3 bf 121 - 121 -0.351787599003 -2.237275000506 3.234954090655 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 44 S 1 bf 122 - 122 -0.351787599003 -2.237275000506 3.234954090655 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 45 P 1 bf 123 - 125 -0.351787599003 -2.237275000506 3.234954090655 0.1100000000D+01 0.1000000000D+01 Atom H14 Shell 46 S 3 bf 126 - 126 -0.351166186376 2.236271784191 3.236891059941 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 47 S 1 bf 127 - 127 -0.351166186376 2.236271784191 3.236891059941 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 48 P 1 bf 128 - 130 -0.351166186376 2.236271784191 3.236891059941 0.1100000000D+01 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 131 - 131 -4.538980556946 -0.000175918022 0.789223286321 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 50 SP 3 bf 132 - 135 -4.538980556946 -0.000175918022 0.789223286321 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 51 SP 1 bf 136 - 139 -4.538980556946 -0.000175918022 0.789223286321 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 140 - 145 -4.538980556946 -0.000175918022 0.789223286321 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 53 S 6 bf 146 - 146 -1.428228760502 1.313310569649 -1.837375095917 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 54 SP 3 bf 147 - 150 -1.428228760502 1.313310569649 -1.837375095917 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 55 SP 1 bf 151 - 154 -1.428228760502 1.313310569649 -1.837375095917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 56 D 1 bf 155 - 160 -1.428228760502 1.313310569649 -1.837375095917 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 57 S 6 bf 161 - 161 -1.428200234232 -1.312822939958 -1.837832409641 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 58 SP 3 bf 162 - 165 -1.428200234232 -1.312822939958 -1.837832409641 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 59 SP 1 bf 166 - 169 -1.428200234232 -1.312822939958 -1.837832409641 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 60 D 1 bf 170 - 175 -1.428200234232 -1.312822939958 -1.837832409641 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 61 S 3 bf 176 - 176 -6.586986371275 -0.000115587455 0.454174842961 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 62 S 1 bf 177 - 177 -6.586986371275 -0.000115587455 0.454174842961 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 63 P 1 bf 178 - 180 -6.586986371275 -0.000115587455 0.454174842961 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 64 S 3 bf 181 - 181 -0.946418600561 2.537403382033 -3.389864482580 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 65 S 1 bf 182 - 182 -0.946418600561 2.537403382033 -3.389864482580 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 66 P 1 bf 183 - 185 -0.946418600561 2.537403382033 -3.389864482580 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 67 S 3 bf 186 - 186 -0.946280302050 -2.536460262150 -3.390650608652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 68 S 1 bf 187 - 187 -0.946280302050 -2.536460262150 -3.390650608652 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 69 P 1 bf 188 - 190 -0.946280302050 -2.536460262150 -3.390650608652 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 70 S 3 bf 191 - 191 -4.153476425814 -0.000529270330 2.829983890652 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 71 S 1 bf 192 - 192 -4.153476425814 -0.000529270330 2.829983890652 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 72 P 1 bf 193 - 195 -4.153476425814 -0.000529270330 2.829983890652 0.1100000000D+01 0.1000000000D+01 Atom O22 Shell 73 S 6 bf 196 - 196 -3.426458949279 -2.169303652419 -0.354045906265 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 O22 Shell 74 SP 3 bf 197 - 200 -3.426458949279 -2.169303652419 -0.354045906265 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 O22 Shell 75 SP 1 bf 201 - 204 -3.426458949279 -2.169303652419 -0.354045906265 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 76 D 1 bf 205 - 210 -3.426458949279 -2.169303652419 -0.354045906265 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 77 S 6 bf 211 - 211 -3.426453578104 2.169320465800 -0.353273008277 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 O23 Shell 78 SP 3 bf 212 - 215 -3.426453578104 2.169320465800 -0.353273008277 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 O23 Shell 79 SP 1 bf 216 - 219 -3.426453578104 2.169320465800 -0.353273008277 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 80 D 1 bf 220 - 225 -3.426453578104 2.169320465800 -0.353273008277 0.8000000000D+00 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 650.8691730648 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. 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) = -500.506565044 A.U. after 15 cycles NFock= 15 Conv=0.47D-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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 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 -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33259 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58275 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93852 1.94835 1.94979 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05463 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25845 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30063 2.32923 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39162 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48159 2.48242 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55564 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24913 3.26566 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47482 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05926 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 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 0.00002 0.00000 -0.00002 -0.00009 -0.00005 2 2S 0.00012 0.00001 -0.00006 -0.00011 -0.00008 3 2PX -0.00001 0.00000 0.00002 0.00006 0.00005 4 2PY 0.00000 0.00001 -0.00005 -0.00001 0.00001 5 2PZ -0.00002 -0.00001 0.00001 0.00003 -0.00001 6 3S -0.00120 -0.00001 0.00015 0.00049 -0.00095 7 3PX 0.00048 -0.00003 -0.00024 0.00000 0.00049 8 3PY -0.00015 0.00022 0.00028 -0.00021 -0.00031 9 3PZ -0.00027 0.00006 0.00019 -0.00005 -0.00053 10 4XX 0.00001 0.00000 -0.00001 -0.00007 -0.00004 11 4YY 0.00002 0.00001 -0.00003 -0.00006 -0.00006 12 4ZZ 0.00004 0.00001 -0.00003 -0.00008 -0.00006 13 4XY 0.00000 -0.00001 -0.00001 0.00003 0.00002 14 4XZ 0.00002 0.00000 -0.00001 0.00001 0.00000 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00009 0.00005 17 2S -0.00006 0.00010 -0.00006 -0.00011 0.00008 18 2PX 0.00001 0.00000 0.00002 0.00006 -0.00005 19 2PY -0.00001 -0.00001 0.00005 0.00001 0.00001 20 2PZ 0.00000 -0.00002 0.00001 0.00003 0.00001 21 3S 0.00073 -0.00095 0.00015 0.00048 0.00095 22 3PX -0.00032 0.00037 -0.00024 0.00000 -0.00049 23 3PY -0.00026 -0.00001 -0.00028 0.00021 -0.00030 24 3PZ 0.00022 -0.00018 0.00019 -0.00005 0.00053 25 4XX -0.00001 0.00001 -0.00001 -0.00007 0.00004 26 4YY -0.00001 0.00002 -0.00003 -0.00006 0.00006 27 4ZZ -0.00001 0.00004 -0.00003 -0.00008 0.00006 28 4XY 0.00001 0.00001 0.00001 -0.00003 0.00002 29 4XZ -0.00001 0.00002 -0.00001 0.00001 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00004 -0.00011 0.00024 32 2S 0.00008 -0.00013 0.00012 -0.00041 0.00086 33 2PX -0.00001 -0.00002 -0.00004 0.00011 -0.00008 34 2PY 0.00000 0.00000 -0.00005 0.00006 -0.00013 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S -0.00074 0.00091 -0.00081 0.00147 -0.00368 37 3PX 0.00007 0.00013 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0.01078 175 4YZ 0.01312 176 18 H 1S 0.54470 177 2S 0.33549 178 3PX 0.00783 179 3PY 0.00102 180 3PZ 0.00199 181 19 H 1S 0.53483 182 2S 0.32639 183 3PX 0.00302 184 3PY 0.00433 185 3PZ 0.00614 186 20 H 1S 0.53482 187 2S 0.32639 188 3PX 0.00302 189 3PY 0.00433 190 3PZ 0.00614 191 21 H 1S 0.54544 192 2S 0.34424 193 3PX 0.00208 194 3PY 0.00122 195 3PZ 0.00765 196 22 O 1S 1.99235 197 2S 0.89798 198 2PX 0.93667 199 2PY 0.96340 200 2PZ 1.01156 201 3S 1.01593 202 3PX 0.52455 203 3PY 0.56228 204 3PZ 0.57279 205 4XX 0.00066 206 4YY -0.00194 207 4ZZ -0.00549 208 4XY 0.00770 209 4XZ 0.00378 210 4YZ 0.00700 211 23 O 1S 1.99235 212 2S 0.89798 213 2PX 0.93668 214 2PY 0.96336 215 2PZ 1.01160 216 3S 1.01593 217 3PX 0.52455 218 3PY 0.56225 219 3PZ 0.57282 220 4XX 0.00066 221 4YY -0.00194 222 4ZZ -0.00549 223 4XY 0.00770 224 4XZ 0.00378 225 4YZ 0.00700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861588 0.511652 -0.048941 -0.029564 -0.028129 0.546190 2 C 0.511652 4.861688 0.546141 -0.028125 -0.029569 -0.048941 3 C -0.048941 0.546141 4.971145 0.372354 -0.034991 -0.023911 4 C -0.029564 -0.028125 0.372354 4.950580 0.338147 -0.035002 5 C -0.028129 -0.029569 -0.034991 0.338147 4.950602 0.372362 6 C 0.546190 -0.048941 -0.023911 -0.035002 0.372362 4.971082 7 H 0.376959 -0.050026 0.005962 -0.000096 0.005510 -0.050184 8 H -0.050023 0.376962 -0.050187 0.005509 -0.000095 0.005961 9 H 0.007435 -0.041026 0.372417 -0.049689 0.005246 0.000126 10 H 0.001738 -0.006035 -0.039900 0.385656 -0.033940 0.002435 11 H -0.006025 0.001735 0.002439 -0.033942 0.385653 -0.039885 12 H -0.041024 0.007435 0.000126 0.005247 -0.049691 0.372415 13 H 0.003711 0.001088 0.001529 -0.028223 0.362153 -0.033742 14 H 0.001087 0.003713 -0.033724 0.362165 -0.028226 0.001534 15 C -0.000122 -0.000122 0.000223 -0.000353 -0.000354 0.000223 16 C -0.022313 -0.017753 0.112304 -0.004415 -0.014401 -0.007049 17 C -0.017724 -0.022327 -0.007050 -0.014408 -0.004399 0.112278 18 H 0.000006 0.000006 -0.000072 0.000060 0.000060 -0.000072 19 H 0.002087 -0.004307 -0.018279 0.000395 0.000295 0.001023 20 H -0.004304 0.002089 0.001023 0.000296 0.000393 -0.018265 21 H -0.000063 -0.000064 0.000703 0.000439 0.000443 0.000703 22 O 0.000582 0.000486 -0.000381 0.000396 -0.005151 -0.010662 23 O 0.000486 0.000583 -0.010672 -0.005137 0.000395 -0.000381 7 8 9 10 11 12 1 C 0.376959 -0.050023 0.007435 0.001738 -0.006025 -0.041024 2 C -0.050026 0.376962 -0.041026 -0.006035 0.001735 0.007435 3 C 0.005962 -0.050187 0.372417 -0.039900 0.002439 0.000126 4 C -0.000096 0.005509 -0.049689 0.385656 -0.033942 0.005247 5 C 0.005510 -0.000095 0.005246 -0.033940 0.385653 -0.049691 6 C -0.050184 0.005961 0.000126 0.002435 -0.039885 0.372415 7 H 0.655784 -0.007978 -0.000152 -0.000001 -0.000043 -0.008626 8 H -0.007978 0.655784 -0.008626 -0.000043 -0.000001 -0.000152 9 H -0.000152 -0.008626 0.644879 -0.000941 -0.000120 -0.000005 10 H -0.000001 -0.000043 -0.000941 0.636235 -0.014116 -0.000120 11 H -0.000043 -0.000001 -0.000120 -0.014116 0.636244 -0.000944 12 H -0.008626 -0.000152 -0.000005 -0.000120 -0.000944 0.644883 13 H -0.000209 0.000018 -0.000161 0.004606 -0.042530 -0.001261 14 H 0.000018 -0.000209 -0.001265 -0.042524 0.004603 -0.000161 15 C 0.000000 0.000000 -0.000030 -0.000020 -0.000020 -0.000030 16 C -0.000046 0.000521 -0.008890 0.001981 0.000382 0.001179 17 C 0.000522 -0.000046 0.001180 0.000382 0.001980 -0.008881 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 19 H 0.000019 0.000359 -0.000751 -0.000067 0.000004 -0.000035 20 H 0.000358 0.000019 -0.000035 0.000004 -0.000067 -0.000748 21 H 0.000000 0.000000 0.000012 0.000089 0.000089 0.000012 22 O -0.000014 0.000001 -0.000013 -0.000028 0.000032 0.000538 23 O 0.000001 -0.000015 0.000539 0.000032 -0.000028 -0.000013 13 14 15 16 17 18 1 C 0.003711 0.001087 -0.000122 -0.022313 -0.017724 0.000006 2 C 0.001088 0.003713 -0.000122 -0.017753 -0.022327 0.000006 3 C 0.001529 -0.033724 0.000223 0.112304 -0.007050 -0.000072 4 C -0.028223 0.362165 -0.000353 -0.004415 -0.014408 0.000060 5 C 0.362153 -0.028226 -0.000354 -0.014401 -0.004399 0.000060 6 C -0.033742 0.001534 0.000223 -0.007049 0.112278 -0.000072 7 H -0.000209 0.000018 0.000000 -0.000046 0.000522 0.000000 8 H 0.000018 -0.000209 0.000000 0.000521 -0.000046 0.000000 9 H -0.000161 -0.001265 -0.000030 -0.008890 0.001180 0.000000 10 H 0.004606 -0.042524 -0.000020 0.001981 0.000382 -0.000002 11 H -0.042530 0.004603 -0.000020 0.000382 0.001980 -0.000002 12 H -0.001261 -0.000161 -0.000030 0.001179 -0.008881 0.000000 13 H 0.642352 -0.013682 -0.000771 0.000517 -0.010798 0.000255 14 H -0.013682 0.642331 -0.000768 -0.010775 0.000518 0.000254 15 C -0.000771 -0.000768 4.546191 -0.056681 -0.056679 0.376652 16 C 0.000517 -0.010775 -0.056681 4.864815 0.487552 0.003812 17 C -0.010798 0.000518 -0.056679 0.487552 4.864821 0.003813 18 H 0.000255 0.000254 0.376652 0.003812 0.003813 0.650466 19 H -0.000050 0.000552 0.005403 0.393100 -0.041982 0.000071 20 H 0.000553 -0.000050 0.005403 -0.041981 0.393095 0.000071 21 H -0.002386 -0.002379 0.371218 0.004752 0.004751 -0.074245 22 O 0.013120 0.000136 0.255530 -0.039777 0.227823 -0.035050 23 O 0.000136 0.013098 0.255534 0.227819 -0.039774 -0.035052 19 20 21 22 23 1 C 0.002087 -0.004304 -0.000063 0.000582 0.000486 2 C -0.004307 0.002089 -0.000064 0.000486 0.000583 3 C -0.018279 0.001023 0.000703 -0.000381 -0.010672 4 C 0.000395 0.000296 0.000439 0.000396 -0.005137 5 C 0.000295 0.000393 0.000443 -0.005151 0.000395 6 C 0.001023 -0.018265 0.000703 -0.010662 -0.000381 7 H 0.000019 0.000358 0.000000 -0.000014 0.000001 8 H 0.000359 0.000019 0.000000 0.000001 -0.000015 9 H -0.000751 -0.000035 0.000012 -0.000013 0.000539 10 H -0.000067 0.000004 0.000089 -0.000028 0.000032 11 H 0.000004 -0.000067 0.000089 0.000032 -0.000028 12 H -0.000035 -0.000748 0.000012 0.000538 -0.000013 13 H -0.000050 0.000553 -0.002386 0.013120 0.000136 14 H 0.000552 -0.000050 -0.002379 0.000136 0.013098 15 C 0.005403 0.005403 0.371218 0.255530 0.255534 16 C 0.393100 -0.041981 0.004752 -0.039777 0.227819 17 C -0.041982 0.393095 0.004751 0.227823 -0.039774 18 H 0.000071 0.000071 -0.074245 -0.035050 -0.035052 19 H 0.570502 -0.000318 -0.000396 0.002530 -0.035463 20 H -0.000318 0.570487 -0.000396 -0.035462 0.002530 21 H -0.000396 -0.000396 0.698746 -0.050699 -0.050701 22 O 0.002530 -0.035462 -0.050699 8.207614 -0.042335 23 O -0.035463 0.002530 -0.050701 -0.042335 8.207634 Mulliken charges: 1 1 C -0.065289 2 C -0.065283 3 C -0.118258 4 C -0.192291 5 C -0.192313 6 C -0.118238 7 H 0.072242 8 H 0.072240 9 H 0.079868 10 H 0.104579 11 H 0.104563 12 H 0.079856 13 H 0.103774 14 H 0.103755 15 C 0.299575 16 C 0.125348 17 C 0.125353 18 H 0.108968 19 H 0.125307 20 H 0.125304 21 H 0.099373 22 O -0.489215 23 O -0.489217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006954 2 C 0.006956 3 C -0.038390 4 C 0.016043 5 C 0.016024 6 C -0.038382 15 C 0.507916 16 C 0.250655 17 C 0.250656 22 O -0.489215 23 O -0.489217 Electronic spatial extent (au): = 1460.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3009 Y= 0.0001 Z= -0.2274 Tot= 0.3772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= -2.5802 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= -2.5802 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3683 YYY= 0.0021 ZZZ= -4.4635 XYY= 4.5795 XXY= -0.0019 XXZ= 2.4206 XZZ= -4.3618 YZZ= -0.0005 YYZ= -4.5691 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7610 YYYY= -454.4606 ZZZZ= -400.8253 XXXY= 0.0011 XXXZ= -25.0856 YYYX= -0.0035 YYYZ= -0.0018 ZZZX= 1.5776 ZZZY= 0.0031 XXYY= -270.1087 XXZZ= -230.5246 YYZZ= -137.1150 XXYZ= -0.0030 YYXZ= -2.5002 ZZXY= -0.0013 N-N= 6.508691730648D+02 E-N=-2.466752510616D+03 KE= 4.958816407653D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.177410 29.026241 2 O -19.177403 29.026356 3 O -10.293247 15.889054 4 O -10.239130 15.881496 5 O -10.238551 15.892767 6 O -10.186752 15.890831 7 O -10.186730 15.884933 8 O -10.180609 15.883420 9 O -10.180432 15.890072 10 O -10.169522 15.876468 11 O -10.169017 15.886374 12 O -1.107426 2.299105 13 O -1.013460 2.787816 14 O -0.829600 1.403783 15 O -0.766032 1.725781 16 O -0.733959 1.479831 17 O -0.728922 1.518941 18 O -0.643853 1.896832 19 O -0.614329 1.758595 20 O -0.603902 1.462038 21 O -0.584606 1.411768 22 O -0.531906 1.336004 23 O -0.511251 1.177397 24 O -0.493638 0.993041 25 O -0.469480 1.355133 26 O -0.446216 1.569131 27 O -0.443180 1.216137 28 O -0.440896 1.502158 29 O -0.405890 1.356203 30 O -0.397288 1.211947 31 O -0.389302 1.709512 32 O -0.383897 1.292509 33 O -0.373371 1.586731 34 O -0.355404 2.365606 35 O -0.349007 1.408488 36 O -0.328273 1.781556 37 O -0.319074 1.470250 38 O -0.316853 1.391172 39 O -0.286388 1.369374 40 O -0.198400 1.279163 41 O -0.186157 1.796808 42 V -0.007625 1.480681 43 V 0.009541 1.671254 44 V 0.083591 0.941513 45 V 0.112351 0.987026 46 V 0.118040 1.786125 47 V 0.120935 1.828539 48 V 0.123100 0.999664 49 V 0.135343 1.073483 50 V 0.143717 1.562861 51 V 0.145463 1.037742 52 V 0.163164 1.617942 53 V 0.171298 1.396804 54 V 0.177260 1.369868 55 V 0.192689 1.270959 56 V 0.196991 2.347315 57 V 0.203310 1.218422 58 V 0.228647 1.304810 59 V 0.235894 1.139647 60 V 0.242047 1.407211 61 V 0.248319 1.431264 62 V 0.303165 1.679662 63 V 0.311635 1.475000 64 V 0.324704 1.763891 65 V 0.368495 2.506078 66 V 0.429407 1.911060 67 V 0.471061 1.799982 68 V 0.475081 1.839886 69 V 0.485082 1.593964 70 V 0.506035 1.998401 71 V 0.520060 2.130015 72 V 0.544546 2.494070 73 V 0.544572 1.919826 74 V 0.546486 1.917811 75 V 0.567830 2.363016 76 V 0.576829 2.179819 77 V 0.603925 2.293862 78 V 0.607722 1.954655 79 V 0.612283 1.907037 80 V 0.631360 2.376029 81 V 0.661818 2.527806 82 V 0.675160 2.540657 83 V 0.703914 2.359726 84 V 0.716057 2.416872 85 V 0.735503 2.508934 86 V 0.747980 2.574636 87 V 0.765307 2.165271 88 V 0.784034 2.361036 89 V 0.787288 2.564255 90 V 0.795421 2.382212 91 V 0.819229 2.476502 92 V 0.835217 2.290626 93 V 0.836252 2.666274 94 V 0.847623 2.529143 95 V 0.860021 2.460690 96 V 0.863661 2.556755 97 V 0.867825 2.411580 98 V 0.872102 2.752427 99 V 0.879187 2.409441 100 V 0.900826 2.602743 101 V 0.915015 2.639586 102 V 0.923427 2.492891 103 V 0.941757 2.594348 104 V 0.994752 2.296377 105 V 1.001132 2.224601 106 V 1.014211 2.834034 107 V 1.014460 2.336874 108 V 1.075737 2.982937 109 V 1.088046 2.552568 110 V 1.099645 2.725814 111 V 1.135743 3.041743 112 V 1.137816 2.581296 113 V 1.175557 2.452520 114 V 1.193871 2.504035 115 V 1.234920 2.356008 116 V 1.254127 2.494519 117 V 1.327815 2.512610 118 V 1.332592 2.666322 119 V 1.355186 2.527576 120 V 1.375412 2.508583 121 V 1.377178 2.450087 122 V 1.390795 2.814683 123 V 1.427980 2.547628 124 V 1.457486 2.581000 125 V 1.463899 2.703827 126 V 1.538647 2.649676 127 V 1.582746 2.718071 128 V 1.620093 2.782015 129 V 1.661304 2.817213 130 V 1.682040 2.687305 131 V 1.701861 2.848342 132 V 1.718921 2.803459 133 V 1.726794 2.920903 134 V 1.750939 3.005885 135 V 1.820248 3.067803 136 V 1.846685 3.167266 137 V 1.857379 3.068218 138 V 1.858559 3.127950 139 V 1.866873 3.032144 140 V 1.892404 3.101657 141 V 1.908248 3.321524 142 V 1.931071 3.281536 143 V 1.936431 3.299166 144 V 1.938516 3.524958 145 V 1.948353 3.218488 146 V 1.949795 3.419754 147 V 1.974663 3.142626 148 V 2.015207 3.249844 149 V 2.016453 3.263112 150 V 2.043398 3.220997 151 V 2.054626 3.464892 152 V 2.056469 3.319916 153 V 2.073530 3.265922 154 V 2.090777 3.273797 155 V 2.131340 3.338088 156 V 2.149393 3.282797 157 V 2.213992 3.412109 158 V 2.258455 3.421572 159 V 2.264587 3.281197 160 V 2.275274 3.505483 161 V 2.296080 3.342780 162 V 2.300635 3.667820 163 V 2.329235 3.562469 164 V 2.330136 3.621821 165 V 2.356622 3.788356 166 V 2.370266 3.507724 167 V 2.391625 3.454318 168 V 2.421445 3.518646 169 V 2.434294 3.756335 170 V 2.444337 3.691321 171 V 2.448098 3.538521 172 V 2.456385 3.674613 173 V 2.481586 3.631248 174 V 2.482417 3.607472 175 V 2.500933 3.544504 176 V 2.535329 3.701446 177 V 2.541704 3.863614 178 V 2.555644 3.714384 179 V 2.584495 3.667414 180 V 2.594461 3.901828 181 V 2.601197 3.852865 182 V 2.607162 3.711911 183 V 2.631359 3.865438 184 V 2.638872 3.980883 185 V 2.700858 3.827981 186 V 2.725906 4.019904 187 V 2.734454 3.883737 188 V 2.753810 4.054103 189 V 2.774086 4.142954 190 V 2.778551 4.124051 191 V 2.811352 4.113232 192 V 2.826043 3.961613 193 V 2.850319 4.178842 194 V 2.857829 4.577929 195 V 2.898333 4.104333 196 V 2.933181 4.205205 197 V 2.956120 4.302163 198 V 2.972562 4.224833 199 V 3.046702 4.645772 200 V 3.074098 4.513427 201 V 3.113949 4.866595 202 V 3.242750 4.741845 203 V 3.249134 4.962777 204 V 3.265665 4.934512 205 V 3.267936 4.985000 206 V 3.279851 5.143027 207 V 3.326566 5.031913 208 V 3.369768 5.092760 209 V 3.400403 5.056352 210 V 3.430328 5.091865 211 V 3.474825 5.238768 212 V 3.555946 5.205220 213 V 3.636552 5.841077 214 V 3.756704 5.671769 215 V 4.059258 10.853600 216 V 4.188983 10.068678 217 V 4.217270 10.648962 218 V 4.354608 10.265766 219 V 4.417058 9.954809 220 V 4.492102 9.942280 221 V 4.528773 10.275708 222 V 4.577990 10.238969 223 V 4.654966 10.193098 224 V 4.827650 10.589042 225 V 5.038326 11.487153 Total kinetic energy from orbitals= 4.958816407653D+02 1|1| IMPERIAL COLLEGE-CHWS-274|SP|RB3LYP|6-31G(d,p)|C9H12O2|SH5214|07- Mar-2017|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Title Card Required||0,1|C,0,-2.9102167,1.1609906 9,0.|C,0,-2.9100107,-0.24589031,0.000171|C,0,-1.9909637,-0.90623731,0. 80196|C,0,-1.5870107,-0.32079731,2.139466|C,0,-1.5868977,1.23689469,2. 139168|C,0,-1.9913387,1.82183169,0.801594|H,0,-3.4533787,1.70157169,-0 .771635|H,0,-3.4529727,-0.78681631,-0.771365|H,0,-1.8863367,-1.9857743 1,0.711014|H,0,-2.3008417,-0.68356031,2.890699|H,0,-2.3002347,1.600066 69,2.890668|H,0,-1.8870287,2.90136969,0.710294|H,0,-0.6136067,1.641698 69,2.434979|H,0,-0.6139357,-0.72560031,2.436004|C,0,1.6021603,0.457876 69,1.140754|C,0,-0.0439787,-0.23719031,-0.249182|C,0,-0.0439937,1.1524 9969,-0.249424|H,0,2.6859183,0.45784469,0.963454|H,0,-0.2989417,-0.884 95231,-1.070724|H,0,-0.2990147,1.80002069,-1.07114|H,0,1.3981603,0.458 06369,2.220678|O,0,1.0134393,1.60572969,0.535762|O,0,1.0134363,-0.6901 7131,0.536171||Version=EM64W-G09RevD.01|State=1-A|HF=-500.506565|RMSD= 4.699e-009|Dipole=0.1183763,-0.0000436,-0.0894735|Quadrupole=-1.139878 1,-1.3511132,2.4909913,-0.0000821,1.9182924,0.0007378|PG=C01 [X(C9H12O 2)]||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 1 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 07 15:50:55 2017.