Entering Link 1 = C:\G09W\l1.exe PID= 3304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 19-Oct-2011 ****************************************** %chk=C:\G09W\Scratch\MPA.chk ------------------------------------------------ #n b3lyp/lanl2dz pop=full geom=check guess=check ------------------------------------------------ 1/29=2,38=1/1; 2/12=2,40=1/2; 3/5=6,6=3,11=2,14=-4,16=1,25=1,30=1,74=-5,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------ MPA FULL POP ------------ Redundant internal coordinates taken from checkpoint file: C:\G09W\Scratch\MPA.chk Charge = 0 Multiplicity = 1 S,0,-1.9764494295,-1.7947305713,0.1822470073 C,0,-0.2583785061,-0.9838215368,0.0361082462 C,0,-0.4607438236,0.5361459469,0.0230662875 C,0,0.8534053209,1.2800653509,-0.0911235117 O,0,0.6489515786,2.653844156,-0.1013554412 O,0,1.9868173974,0.7839526593,-0.1681934208 H,0,-1.5380163306,-3.1016399385,0.173099332 H,0,0.3526596647,-1.2905718455,0.8875545444 H,0,0.2174979704,-1.3237499232,-0.8860701784 H,0,-1.099812292,0.8442518518,-0.8150198442 H,0,-0.9662160303,0.8770690384,0.9362871752 H,0,1.5042844801,3.1361848019,-0.1756001961 Recover connectivity data from disk. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.976449 -1.794731 0.182247 2 6 0 -0.258379 -0.983822 0.036108 3 6 0 -0.460744 0.536146 0.023066 4 6 0 0.853405 1.280065 -0.091124 5 8 0 0.648952 2.653844 -0.101355 6 8 0 1.986817 0.783953 -0.168193 7 1 0 -1.538016 -3.101640 0.173099 8 1 0 0.352660 -1.290572 0.887555 9 1 0 0.217498 -1.323750 -0.886070 10 1 0 -1.099812 0.844252 -0.815020 11 1 0 -0.966216 0.877069 0.936287 12 1 0 1.504284 3.136185 -0.175600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 C 1.905439 0.000000 3 C 2.784903 1.533435 0.000000 4 C 4.187742 2.525358 1.514412 0.000000 5 O 5.173295 3.751634 2.394066 1.388947 0.000000 6 O 4.741297 2.864903 2.467498 1.239633 2.300184 7 H 1.378521 2.478184 3.796908 4.998805 6.163096 8 H 2.485233 1.091982 2.178500 2.795842 4.077272 9 H 2.485262 1.091981 2.178475 2.795742 4.077154 10 H 2.954194 2.185013 1.098056 2.128149 2.615744 11 H 2.954262 2.185010 1.098045 2.128145 2.615798 12 H 6.046279 4.486229 3.265120 1.968746 0.984764 6 7 8 9 10 6 O 0.000000 7 H 5.257258 0.000000 8 H 2.844069 2.713866 0.000000 9 H 2.843985 2.713773 1.779077 0.000000 10 H 3.154252 4.091267 3.092880 2.537831 0.000000 11 H 3.154196 4.091398 2.537809 3.092858 1.756702 12 H 2.401227 6.948931 4.696032 4.695914 3.527483 11 12 11 H 0.000000 12 H 3.527502 0.000000 Stoichiometry C3H6O2S Framework group C1[X(C3H6O2S)] Deg. of freedom 30 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 16 0 2.555544 -0.247186 -0.000006 2 6 0 0.847999 0.598385 0.000018 3 6 0 -0.217452 -0.504447 0.000067 4 6 0 -1.620505 0.065541 -0.000004 5 8 0 -2.570043 -0.948142 -0.000046 6 8 0 -1.938587 1.263670 0.000006 7 1 0 3.306675 0.908722 -0.000254 8 1 0 0.762528 1.225967 0.889545 9 1 0 0.762439 1.225924 -0.889531 10 1 0 -0.114862 -1.155421 -0.878246 11 1 0 -0.114902 -1.155308 0.878456 12 1 0 -3.481787 -0.576010 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5396664 1.1408741 1.0192064 Standard basis: LANL2DZ (5D, 7F) There are 65 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 65 basis functions, 161 primitive gaussians, 65 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6334362679 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 5725 LenC2= 858 LenP2D= 4383. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 65 RedAO= T NBF= 65 NBsUse= 65 1.00D-06 NBFU= 65 Initial guess read from the checkpoint file: C:\G09W\Scratch\MPA.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=3312356. SCF Done: E(RB3LYP) = -278.448089165 A.U. after 1 cycles Convg = 0.8039D-08 -V/T = 2.0289 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20280 -19.16374 -10.36079 -10.23298 -10.22835 Alpha occ. eigenvalues -- -1.12789 -1.04269 -0.82795 -0.75099 -0.66361 Alpha occ. eigenvalues -- -0.60189 -0.52090 -0.50523 -0.48590 -0.44407 Alpha occ. eigenvalues -- -0.43023 -0.40572 -0.38836 -0.38266 -0.33673 Alpha occ. eigenvalues -- -0.33241 -0.29864 -0.24662 Alpha virt. eigenvalues -- -0.02906 0.02157 0.04113 0.05912 0.12154 Alpha virt. eigenvalues -- 0.13070 0.18223 0.19091 0.20060 0.21317 Alpha virt. eigenvalues -- 0.24744 0.24786 0.28118 0.28395 0.32185 Alpha virt. eigenvalues -- 0.36049 0.38830 0.40273 0.43253 0.45683 Alpha virt. eigenvalues -- 0.50819 0.53862 0.54216 0.58225 0.63274 Alpha virt. eigenvalues -- 0.67165 0.70282 0.75608 0.82352 0.85588 Alpha virt. eigenvalues -- 0.89972 0.92968 0.99531 1.06232 1.09929 Alpha virt. eigenvalues -- 1.10798 1.15409 1.18491 1.48977 1.73506 Alpha virt. eigenvalues -- 1.85632 9.20686 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.20280 -19.16374 -10.36079 -10.23298 -10.22835 1 1 S 1S -0.00002 0.00001 -0.00021 -0.00008 -0.00007 2 2S 0.00032 -0.00016 0.00070 0.00226 -0.00032 3 3PX -0.00003 0.00003 0.00011 -0.00037 0.00017 4 3PY -0.00002 -0.00002 0.00013 0.00010 -0.00006 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 4PX -0.00002 0.00006 -0.00096 -0.00107 -0.00017 7 4PY 0.00020 -0.00004 -0.00056 0.00082 -0.00010 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 2 C 1S 0.00000 0.00000 -0.00006 0.99749 -0.02145 10 2S -0.00003 -0.00014 -0.00038 0.01624 -0.00071 11 3S -0.00019 0.00080 0.00101 -0.01785 0.00461 12 4PX 0.00003 -0.00002 0.00008 0.00028 -0.00016 13 4PY 0.00001 -0.00002 0.00009 -0.00025 -0.00014 14 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX -0.00059 0.00007 -0.00071 0.00087 -0.00159 16 5PY 0.00039 -0.00020 -0.00068 0.00100 -0.00179 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 C 1S 0.00000 0.00001 0.00079 0.02142 0.99749 19 2S -0.00003 0.00001 -0.00056 -0.00003 0.01690 20 3S -0.00005 -0.00039 0.00476 0.00386 -0.02126 21 4PX 0.00000 0.00008 0.00007 0.00000 -0.00023 22 4PY -0.00001 -0.00004 -0.00001 0.00006 -0.00002 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PX 0.00091 -0.00037 -0.00485 0.00247 0.00099 25 5PY 0.00040 -0.00053 0.00176 0.00243 -0.00090 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4 C 1S 0.00001 0.00007 0.99769 -0.00001 -0.00084 28 2S 0.00000 -0.00003 0.01489 -0.00039 -0.00059 29 3S 0.00242 0.00246 -0.01233 0.00064 0.00613 30 4PX -0.00020 -0.00001 -0.00102 -0.00004 0.00005 31 4PY -0.00013 -0.00003 0.00044 0.00011 0.00018 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5PX -0.00160 -0.00031 -0.00459 0.00014 0.00329 34 5PY -0.00147 0.00184 0.00191 0.00000 -0.00036 35 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5 O 1S 0.99882 0.00016 -0.00002 0.00000 0.00000 37 2S 0.00686 -0.00010 0.00030 -0.00012 -0.00011 38 3S -0.00540 0.00012 -0.00007 0.00028 -0.00019 39 4PX -0.00033 -0.00002 -0.00010 -0.00006 -0.00014 40 4PY 0.00152 -0.00001 -0.00010 0.00008 0.00000 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX -0.00003 -0.00003 0.00021 0.00060 0.00091 43 5PY -0.00169 -0.00021 -0.00067 -0.00029 -0.00027 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 O 1S -0.00015 0.99883 -0.00012 0.00000 0.00001 46 2S -0.00007 0.00666 0.00027 -0.00014 0.00002 47 3S 0.00001 -0.00508 -0.00067 0.00009 -0.00071 48 4PX -0.00001 0.00038 -0.00014 -0.00010 0.00005 49 4PY 0.00003 -0.00169 0.00028 0.00003 0.00008 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00029 -0.00041 0.00079 0.00025 -0.00060 52 5PY 0.00022 0.00163 0.00042 -0.00007 0.00026 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 7 H 1S -0.00002 0.00001 -0.00007 -0.00013 -0.00006 55 2S -0.00006 0.00001 0.00067 -0.00018 0.00052 56 8 H 1S -0.00003 0.00000 -0.00014 -0.00020 -0.00020 57 2S -0.00007 -0.00011 0.00031 0.00317 0.00016 58 9 H 1S -0.00003 0.00000 -0.00014 -0.00020 -0.00020 59 2S -0.00007 -0.00011 0.00031 0.00317 0.00016 60 10 H 1S 0.00003 0.00004 -0.00033 -0.00026 -0.00010 61 2S -0.00002 0.00004 0.00131 0.00080 0.00335 62 11 H 1S 0.00003 0.00004 -0.00033 -0.00026 -0.00010 63 2S -0.00002 0.00004 0.00131 0.00080 0.00335 64 12 H 1S 0.00027 -0.00002 0.00028 0.00004 0.00008 65 2S 0.00042 -0.00006 -0.00043 0.00044 0.00129 6 7 8 9 10 O O O O O Eigenvalues -- -1.12789 -1.04269 -0.82795 -0.75099 -0.66361 1 1 S 1S 0.00066 0.00106 0.18008 0.34832 0.26396 2 2S -0.00051 0.00636 0.11453 0.27129 0.24199 3 3PX -0.00024 -0.00134 -0.04315 -0.01689 0.06370 4 3PY 0.00052 0.00017 0.04521 0.09187 0.05667 5 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 6 4PX -0.00079 -0.00036 -0.00392 -0.01465 0.01559 7 4PY -0.00127 0.00446 0.01525 0.03412 0.03215 8 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 2 C 1S -0.00349 -0.00405 -0.13344 -0.05714 0.10814 10 2S 0.00770 0.01026 0.25909 0.10991 -0.21665 11 3S -0.00832 -0.01480 0.23865 0.13807 -0.24203 12 4PX -0.00348 -0.00487 -0.02051 0.12073 0.08990 13 4PY -0.00075 -0.00014 -0.05457 0.01643 -0.02850 14 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00766 -0.00777 0.00367 -0.00978 -0.00385 16 5PY 0.00309 0.01185 0.00804 0.00393 0.00818 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 3 C 1S -0.01810 -0.00417 -0.14486 0.10060 0.01428 19 2S 0.02985 0.00983 0.28998 -0.20278 -0.02940 20 3S 0.05900 0.00385 0.19516 -0.17868 -0.02662 21 4PX -0.03103 -0.00553 0.01351 0.09979 -0.15005 22 4PY 0.01094 0.01185 0.04016 0.01691 -0.07178 23 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5PX -0.00580 0.02834 -0.00209 -0.01462 0.03115 25 5PY -0.00068 0.00436 -0.02143 -0.00207 -0.00169 26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 4 C 1S -0.12317 -0.04386 -0.04205 0.06703 -0.08105 28 2S 0.26191 0.09601 0.09304 -0.15134 0.19231 29 3S 0.04406 0.05354 0.03941 -0.08144 0.14202 30 4PX -0.10674 0.02732 0.12400 -0.11785 -0.03033 31 4PY 0.04913 0.25819 -0.08322 0.11625 -0.16197 32 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 33 5PX 0.01238 0.01014 0.00627 -0.00815 0.02017 34 5PY 0.00457 -0.03804 -0.00622 0.01456 -0.03213 35 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5 O 1S -0.15972 0.15365 0.01688 -0.02251 0.02425 37 2S 0.33917 -0.33011 -0.03769 0.05042 -0.05269 38 3S 0.30000 -0.29850 -0.03736 0.05624 -0.07652 39 4PX 0.00153 0.02497 0.06577 -0.14201 0.31287 40 4PY 0.12634 -0.08527 -0.01114 -0.00063 0.05606 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 42 5PX 0.00542 0.02420 0.00154 -0.02268 0.06795 43 5PY 0.02790 -0.00783 0.00317 -0.00088 0.00829 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 O 1S -0.12372 -0.16634 0.03250 -0.03159 0.02635 46 2S 0.26683 0.36230 -0.07355 0.07287 -0.05934 47 3S 0.19288 0.26936 -0.05227 0.05075 -0.04753 48 4PX 0.02459 0.04920 0.02091 -0.02258 -0.01028 49 4PY -0.13484 -0.15178 0.01709 -0.00048 -0.03347 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00011 -0.00736 0.00389 -0.00964 -0.00186 52 5PY -0.00851 0.01189 -0.00820 0.01279 -0.01845 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 7 H 1S 0.00024 0.00007 0.04244 0.10679 0.10977 55 2S -0.00048 -0.00244 0.00496 0.04036 0.05107 56 8 H 1S 0.00216 0.00171 0.06711 0.03581 -0.08367 57 2S -0.00030 0.00134 -0.01079 -0.00612 -0.02325 58 9 H 1S 0.00216 0.00171 0.06711 0.03581 -0.08367 59 2S -0.00030 0.00134 -0.01079 -0.00612 -0.02325 60 10 H 1S 0.00403 -0.00042 0.07727 -0.06269 0.00026 61 2S -0.00986 -0.00926 -0.00115 -0.00688 -0.00232 62 11 H 1S 0.00403 -0.00042 0.07727 -0.06269 0.00026 63 2S -0.00986 -0.00926 -0.00115 -0.00688 -0.00232 64 12 H 1S 0.08798 -0.09365 -0.03680 0.07054 -0.14246 65 2S 0.00929 0.00560 -0.01878 0.03121 -0.06387 11 12 13 14 15 O O O O O Eigenvalues -- -0.60189 -0.52090 -0.50523 -0.48590 -0.44407 1 1 S 1S -0.12317 0.02899 0.00000 -0.01231 0.00002 2 2S -0.13625 0.03881 0.00000 -0.00363 0.00002 3 3PX -0.05017 0.10288 0.00001 0.04936 -0.00002 4 3PY 0.00117 0.04680 0.00001 0.03576 -0.00002 5 3PZ 0.00001 -0.00002 0.04247 -0.00001 0.06876 6 4PX -0.00720 0.05222 0.00001 0.00963 -0.00001 7 4PY -0.00253 0.03728 0.00000 0.01695 -0.00001 8 4PZ 0.00000 -0.00001 0.02265 0.00000 0.04585 9 2 C 1S -0.10057 0.01334 0.00000 -0.00146 0.00000 10 2S 0.20652 -0.02142 0.00000 -0.00255 -0.00001 11 3S 0.25109 -0.06592 0.00000 0.05061 0.00000 12 4PX 0.01863 -0.07107 0.00001 0.00452 0.00002 13 4PY 0.15751 0.13473 0.00003 0.12567 -0.00002 14 4PZ -0.00001 -0.00003 0.26915 0.00001 0.35164 15 5PX 0.02946 -0.02082 0.00000 -0.02713 0.00000 16 5PY 0.01138 0.04352 0.00001 0.01684 -0.00001 17 5PZ 0.00000 -0.00001 0.07951 0.00001 0.09693 18 3 C 1S 0.09381 0.02188 0.00000 0.00842 0.00000 19 2S -0.19666 -0.03952 -0.00001 -0.02090 0.00000 20 3S -0.21078 -0.10909 -0.00002 -0.02869 -0.00002 21 4PX -0.01440 -0.25576 -0.00003 -0.10723 0.00000 22 4PY 0.13384 0.23554 0.00003 -0.02556 0.00003 23 4PZ -0.00002 -0.00004 0.36427 0.00001 0.07242 24 5PX -0.02019 0.01839 0.00000 -0.08183 0.00000 25 5PY 0.01963 0.05303 0.00001 -0.02747 0.00000 26 5PZ 0.00000 0.00000 0.04751 0.00000 0.04701 27 4 C 1S -0.05235 -0.06724 -0.00001 0.06332 0.00000 28 2S 0.13492 0.15798 0.00002 -0.17565 0.00001 29 3S 0.07542 0.13877 0.00002 -0.09940 0.00002 30 4PX -0.16573 0.35370 0.00000 0.21135 0.00004 31 4PY -0.12074 0.11821 0.00001 -0.21402 0.00002 32 4PZ -0.00002 0.00000 0.28157 0.00002 -0.32863 33 5PX 0.01021 0.08168 0.00001 -0.02537 0.00001 34 5PY 0.00185 -0.05048 -0.00001 0.04647 -0.00001 35 5PZ 0.00000 0.00000 0.07025 0.00000 -0.10095 36 5 O 1S 0.01034 -0.00015 0.00000 -0.05822 -0.00001 37 2S -0.02331 -0.00346 -0.00001 0.13167 0.00002 38 3S -0.02791 0.01675 -0.00001 0.17802 0.00003 39 4PX 0.33717 -0.20487 -0.00002 0.14254 0.00002 40 4PY 0.10760 -0.09867 0.00001 -0.29671 -0.00004 41 4PZ 0.00000 -0.00001 0.18408 0.00001 -0.34415 42 5PX 0.08293 -0.05741 -0.00001 0.05614 0.00001 43 5PY 0.02781 -0.01427 0.00001 -0.14162 -0.00002 44 5PZ 0.00000 0.00000 0.07000 0.00000 -0.14874 45 6 O 1S 0.02778 0.05562 0.00001 -0.09827 0.00000 46 2S -0.06202 -0.12785 -0.00002 0.21544 0.00000 47 3S -0.07177 -0.14860 -0.00003 0.32374 0.00000 48 4PX -0.02806 0.22583 0.00001 0.01662 0.00004 49 4PY -0.04549 -0.10166 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0.00000 0.00000 -0.00004 0.00000 56 8 H 1S -0.00146 0.00000 0.00000 -0.00023 -0.00006 57 2S 0.00212 0.00001 -0.00039 -0.00115 -0.00104 58 9 H 1S -0.00146 0.00000 0.00000 -0.00023 -0.00006 59 2S 0.00212 0.00001 -0.00040 -0.00115 -0.00104 60 10 H 1S 0.03021 0.00000 -0.00023 -0.00201 -0.00087 61 2S 0.01599 0.00024 -0.00399 -0.00627 -0.00408 62 11 H 1S 0.03022 0.00000 -0.00023 -0.00201 -0.00087 63 2S 0.01600 0.00024 -0.00399 -0.00627 -0.00408 64 12 H 1S 0.00000 0.00000 -0.00050 -0.00616 -0.00372 65 2S 0.00000 0.00006 -0.00136 -0.00548 -0.01181 31 32 33 34 35 31 4PY 0.56953 32 4PZ 0.00000 0.43992 33 5PX 0.00000 0.00000 0.07289 34 5PY -0.06659 0.00000 0.00000 0.06511 35 5PZ 0.00000 0.06990 0.00000 0.00000 0.04373 36 5 O 1S -0.00086 0.00000 0.00064 0.00024 0.00000 37 2S 0.01067 0.00000 -0.00458 0.00012 0.00000 38 3S 0.00537 0.00000 -0.02295 0.00034 0.00000 39 4PX 0.03932 0.00000 0.00109 0.00317 0.00000 40 4PY 0.02098 0.00000 -0.00124 0.00608 0.00000 41 4PZ 0.00000 0.01853 0.00000 0.00000 0.01353 42 5PX 0.01362 0.00000 0.00293 0.00018 0.00000 43 5PY 0.00091 0.00000 -0.00444 0.01574 0.00000 44 5PZ 0.00000 0.01792 0.00000 0.00000 0.01797 45 6 O 1S -0.00282 0.00000 -0.00030 -0.00104 0.00000 46 2S 0.03355 0.00000 0.00343 0.01512 0.00000 47 3S -0.00951 0.00000 0.00814 0.03588 0.00000 48 4PX 0.02284 0.00000 0.04015 -0.00065 0.00000 49 4PY 0.12782 0.00000 -0.00208 -0.00094 0.00000 50 4PZ 0.00000 0.06282 0.00000 0.00000 0.02342 51 5PX 0.00690 0.00000 0.05765 0.00097 0.00000 52 5PY 0.01425 0.00000 0.00006 0.00672 0.00000 53 5PZ 0.00000 0.06262 0.00000 0.00000 0.03027 54 7 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 55 2S 0.00000 0.00000 -0.00012 0.00000 0.00000 56 8 H 1S 0.00000 -0.00001 -0.00021 0.00027 0.00006 57 2S 0.00004 -0.00015 -0.00145 0.00047 -0.00033 58 9 H 1S 0.00000 -0.00001 -0.00021 0.00027 0.00006 59 2S 0.00004 -0.00015 -0.00145 0.00047 -0.00033 60 10 H 1S -0.00037 0.00026 -0.00014 0.00044 -0.00157 61 2S -0.00059 0.00075 0.00092 -0.00155 -0.00087 62 11 H 1S -0.00037 0.00026 -0.00014 0.00044 -0.00157 63 2S -0.00059 0.00075 0.00092 -0.00156 -0.00087 64 12 H 1S -0.00077 0.00000 0.00303 -0.00425 0.00000 65 2S -0.00180 0.00000 0.00466 -0.00343 0.00000 36 37 38 39 40 36 5 O 1S 2.11466 37 2S -0.06665 0.55773 38 3S -0.04834 0.43273 0.58249 39 4PX 0.00000 0.00000 0.00000 0.70283 40 4PY 0.00000 0.00000 0.00000 0.00000 0.89239 41 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 5PX 0.00000 0.00000 0.00000 0.08946 0.00000 43 5PY 0.00000 0.00000 0.00000 0.00000 0.19724 44 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 6 O 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 46 2S 0.00000 0.00000 0.00023 0.00000 -0.00005 47 3S -0.00001 0.00040 0.00362 0.00033 -0.00253 48 4PX 0.00000 -0.00002 -0.00171 0.00000 -0.00026 49 4PY 0.00000 -0.00003 -0.00196 -0.00006 -0.00092 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 5PX 0.00006 -0.00087 -0.00721 0.00053 -0.00341 52 5PY 0.00001 -0.00009 -0.00604 -0.00035 -0.00520 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 0.00000 0.00000 60 10 H 1S 0.00000 0.00000 -0.00003 -0.00001 0.00000 61 2S 0.00000 -0.00004 0.00012 -0.00027 -0.00003 62 11 H 1S 0.00000 0.00000 -0.00003 -0.00001 0.00000 63 2S 0.00000 -0.00004 0.00012 -0.00027 -0.00003 64 12 H 1S -0.00130 0.01887 0.02238 0.10359 0.01832 65 2S 0.00089 -0.01048 -0.02767 0.03470 0.00436 41 42 43 44 45 41 4PZ 1.00291 42 5PX 0.00000 0.04927 43 5PY 0.00000 0.00000 0.17812 44 5PZ 0.25619 0.00000 0.00000 0.25989 45 6 O 1S 0.00000 -0.00005 0.00010 0.00000 2.11660 46 2S 0.00000 0.00081 -0.00170 0.00000 -0.06873 47 3S 0.00000 0.00264 -0.01098 0.00000 -0.04551 48 4PX 0.00000 0.00054 -0.00400 0.00000 0.00000 49 4PY 0.00000 -0.00119 -0.00719 0.00000 0.00000 50 4PZ -0.00010 0.00000 0.00000 -0.00340 0.00000 51 5PX 0.00000 0.00284 -0.00847 0.00000 0.00000 52 5PY 0.00000 -0.00219 -0.00910 0.00000 0.00000 53 5PZ -0.00319 0.00000 0.00000 -0.01341 0.00000 54 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 58 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00002 -0.00001 0.00000 0.00000 60 10 H 1S -0.00001 -0.00017 -0.00001 -0.00025 0.00000 61 2S 0.00030 0.00001 -0.00011 0.00124 0.00000 62 11 H 1S -0.00001 -0.00017 -0.00001 -0.00025 0.00000 63 2S 0.00030 0.00001 -0.00011 0.00124 0.00000 64 12 H 1S 0.00000 0.04325 0.01491 0.00000 0.00000 65 2S 0.00000 0.02332 0.00689 0.00000 -0.00003 46 47 48 49 50 46 2S 0.57988 47 3S 0.41255 0.52041 48 4PX 0.00000 0.00000 1.02996 49 4PY 0.00000 0.00000 0.00000 0.75531 50 4PZ 0.00000 0.00000 0.00000 0.00000 0.75905 51 5PX 0.00000 0.00000 0.22430 0.00000 0.00000 52 5PY 0.00000 0.00000 0.00000 0.10018 0.00000 53 5PZ 0.00000 0.00000 0.00000 0.00000 0.16808 54 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 57 2S 0.00005 0.00025 -0.00021 0.00000 0.00001 58 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 59 2S 0.00005 0.00025 -0.00021 0.00000 0.00001 60 10 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 61 2S 0.00001 0.00014 0.00010 -0.00005 -0.00009 62 11 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 63 2S 0.00001 0.00014 0.00010 -0.00005 -0.00009 64 12 H 1S 0.00000 -0.00029 0.00001 -0.00004 0.00000 65 2S 0.00045 0.00032 0.00071 -0.00037 0.00000 51 52 53 54 55 51 5PX 0.19787 52 5PY 0.00000 0.06343 53 5PZ 0.00000 0.00000 0.14957 54 7 H 1S 0.00000 0.00000 0.00000 0.22199 55 2S 0.00000 0.00000 0.00000 0.13268 0.18795 56 8 H 1S -0.00004 0.00000 0.00000 0.00000 -0.00011 57 2S -0.00050 0.00000 0.00014 -0.00017 -0.00047 58 9 H 1S -0.00004 0.00000 0.00000 0.00000 -0.00011 59 2S -0.00050 0.00000 0.00014 -0.00017 -0.00047 60 10 H 1S 0.00007 0.00002 -0.00006 0.00000 0.00000 61 2S 0.00077 -0.00027 -0.00066 0.00000 0.00002 62 11 H 1S 0.00007 0.00002 -0.00006 0.00000 0.00000 63 2S 0.00077 -0.00027 -0.00066 0.00000 0.00002 64 12 H 1S 0.00058 -0.00035 0.00000 0.00000 0.00000 65 2S 0.00310 -0.00062 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20931 57 2S 0.08860 0.12109 58 9 H 1S -0.00049 -0.00488 0.20931 59 2S -0.00488 -0.01187 0.08860 0.12109 60 10 H 1S 0.00000 0.00020 -0.00001 -0.00023 0.20659 61 2S 0.00024 0.00274 -0.00040 -0.00264 0.07987 62 11 H 1S -0.00001 -0.00023 0.00000 0.00020 -0.00036 63 2S -0.00040 -0.00264 0.00024 0.00274 -0.00371 64 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 65 2S 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 2S 0.09222 62 11 H 1S -0.00371 0.20659 63 2S -0.01024 0.07987 0.09221 64 12 H 1S 0.00001 0.00000 0.00001 0.20089 65 2S 0.00006 0.00000 0.00006 0.06297 0.05363 Gross orbital populations: 1 1 1 S 1S 1.03149 2 2S 0.88805 3 3PX 0.60770 4 3PY 0.70547 5 3PZ 0.96674 6 4PX 0.32670 7 4PY 0.53768 8 4PZ 0.97630 9 2 C 1S 1.99816 10 2S 0.71206 11 3S 0.75983 12 4PX 0.78125 13 4PY 0.89260 14 4PZ 0.97289 15 5PX 0.08722 16 5PY 0.13019 17 5PZ 0.28042 18 3 C 1S 1.99818 19 2S 0.72129 20 3S 0.60088 21 4PX 0.83546 22 4PY 0.91165 23 4PZ 0.95736 24 5PX 0.03930 25 5PY 0.11554 26 5PZ 0.18692 27 4 C 1S 1.99811 28 2S 0.79870 29 3S 0.23767 30 4PX 0.88961 31 4PY 0.83448 32 4PZ 0.67443 33 5PX 0.09654 34 5PY 0.06247 35 5PZ 0.17088 36 5 O 1S 1.99918 37 2S 0.94097 38 3S 0.88414 39 4PX 1.00425 40 4PY 1.18987 41 4PZ 1.28355 42 5PX 0.20825 43 5PY 0.41196 44 5PZ 0.52455 45 6 O 1S 1.99920 46 2S 0.96613 47 3S 0.85050 48 4PX 1.31178 49 4PY 1.07681 50 4PZ 1.00805 51 5PX 0.43622 52 5PY 0.22880 53 5PZ 0.38870 54 7 H 1S 0.50364 55 2S 0.41031 56 8 H 1S 0.51752 57 2S 0.22357 58 9 H 1S 0.51752 59 2S 0.22358 60 10 H 1S 0.51092 61 2S 0.23651 62 11 H 1S 0.51092 63 2S 0.23650 64 12 H 1S 0.47300 65 2S 0.13884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 5.670894 0.287726 -0.078703 0.006307 -0.000034 0.000123 2 C 0.287726 5.587980 0.183330 -0.038328 0.004198 0.015537 3 C -0.078703 0.183330 5.579161 0.150511 -0.083359 -0.078054 4 C 0.006307 -0.038328 0.150511 4.774377 0.294415 0.655567 5 O -0.000034 0.004198 -0.083359 0.294415 8.061548 -0.083592 6 O 0.000123 0.015537 -0.078054 0.655567 -0.083592 7.753814 7 H 0.265492 -0.028100 0.002881 -0.000166 0.000000 0.000003 8 H -0.059403 0.342295 -0.021927 -0.004176 0.000000 -0.000315 9 H -0.059396 0.342295 -0.021928 -0.004176 0.000000 -0.000315 10 H 0.003562 -0.040917 0.363474 -0.019945 0.000752 -0.000020 11 H 0.003560 -0.040915 0.363483 -0.019950 0.000751 -0.000021 12 H 0.000002 -0.000475 0.007722 -0.031539 0.252055 0.003465 7 8 9 10 11 12 1 S 0.265492 -0.059403 -0.059396 0.003562 0.003560 0.000002 2 C -0.028100 0.342295 0.342295 -0.040917 -0.040915 -0.000475 3 C 0.002881 -0.021927 -0.021928 0.363474 0.363483 0.007722 4 C -0.000166 -0.004176 -0.004176 -0.019945 -0.019950 -0.031539 5 O 0.000000 0.000000 0.000000 0.000752 0.000751 0.252055 6 O 0.000003 -0.000315 -0.000315 -0.000020 -0.000021 0.003465 7 H 0.675295 -0.000754 -0.000755 0.000026 0.000026 0.000000 8 H -0.000754 0.507599 -0.022122 0.003171 -0.003281 0.000002 9 H -0.000755 -0.022122 0.507601 -0.003281 0.003171 0.000002 10 H 0.000026 0.003171 -0.003281 0.458560 -0.018023 0.000073 11 H 0.000026 -0.003281 0.003171 -0.018023 0.458553 0.000073 12 H 0.000000 0.000002 0.000002 0.000073 0.000073 0.380465 Mulliken atomic charges: 1 1 S -0.040129 2 C -0.614626 3 C -0.366591 4 C 0.237104 5 O -0.446734 6 O -0.266191 7 H 0.086051 8 H 0.258912 9 H 0.258905 10 H 0.252570 11 H 0.252573 12 H 0.388157 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.045922 2 C -0.096810 3 C 0.138551 4 C 0.237104 5 O -0.058576 6 O -0.266191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 812.6775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6563 Y= -0.0273 Z= -0.0001 Tot= 0.6568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6224 YY= -47.5715 ZZ= -42.9571 XY= 7.3024 XZ= -0.0008 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4280 YY= -4.5212 ZZ= 0.0932 XY= 7.3024 XZ= -0.0008 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.7193 YYY= -2.0004 ZZZ= 0.0002 XYY= 11.6995 XXY= 4.4813 XXZ= -0.0038 XZZ= -7.8486 YZZ= 0.9661 YYZ= 0.0002 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -843.2322 YYYY= -190.5438 ZZZZ= -59.1654 XXXY= 66.3849 XXXZ= -0.0096 YYYX= 6.7264 YYYZ= -0.0003 ZZZX= -0.0002 ZZZY= -0.0006 XXYY= -234.2736 XXZZ= -200.5792 YYZZ= -37.4836 XXYZ= -0.0029 YYXZ= 0.0001 ZZXY= 2.3766 N-N= 2.116334362679D+02 E-N=-1.070843343578D+03 KE= 2.706281039489D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.202799 29.123816 2 O -19.163743 29.125375 3 O -10.360794 15.968176 4 O -10.232980 15.966037 5 O -10.228351 15.964537 6 O -1.127887 2.504363 7 O -1.042688 2.840028 8 O -0.827954 1.267767 9 O -0.750993 1.002334 10 O -0.663612 1.392830 11 O -0.601892 1.600670 12 O -0.520902 1.532709 13 O -0.505232 1.053758 14 O -0.485901 2.256779 15 O -0.444075 1.459520 16 O -0.430231 1.260820 17 O -0.405717 1.748786 18 O -0.388361 1.592208 19 O -0.382661 1.244781 20 O -0.336735 2.379261 21 O -0.332411 0.858846 22 O -0.298642 2.435204 23 O -0.246619 0.735447 24 V -0.029058 2.212352 25 V 0.021574 1.141932 26 V 0.041131 1.057003 27 V 0.059125 1.398580 28 V 0.121538 1.095294 29 V 0.130697 1.152632 30 V 0.182232 1.237411 31 V 0.190905 2.219244 32 V 0.200605 1.406465 33 V 0.213172 1.181904 34 V 0.247445 1.659480 35 V 0.247859 1.493771 36 V 0.281179 1.057790 37 V 0.283948 1.429735 38 V 0.321855 1.248539 39 V 0.360491 1.022137 40 V 0.388296 1.732996 41 V 0.402730 2.075749 42 V 0.432533 1.966384 43 V 0.456834 2.519973 44 V 0.508191 1.539043 45 V 0.538625 1.271374 46 V 0.542157 3.139454 47 V 0.582248 1.302207 48 V 0.632738 2.999548 49 V 0.671647 2.717187 50 V 0.702819 2.193917 51 V 0.756080 2.279504 52 V 0.823517 2.675681 53 V 0.855885 3.060831 54 V 0.899724 2.737052 55 V 0.929682 2.186240 56 V 0.995309 2.626395 57 V 1.062318 2.713471 58 V 1.099285 2.509562 59 V 1.107982 2.754413 60 V 1.154091 2.735504 61 V 1.184907 2.402109 62 V 1.489775 2.654737 63 V 1.735065 4.084157 64 V 1.856321 4.368635 65 V 9.206856 2.967999 Total kinetic energy from orbitals= 2.706281039489D+02 1|1|UNPC-FSTI|SP|RB3LYP|LANL2DZ|C3H6O2S1|FSTI46|19-Oct-2011|0||#n b3ly p/lanl2dz pop=full geom=check guess=check||MPA FULL POP||0,1|S,0,-1.97 64494295,-1.7947305713,0.1822470073|C,0,-0.2583785061,-0.9838215368,0. 0361082462|C,0,-0.4607438236,0.5361459469,0.0230662875|C,0,0.853405320 9,1.2800653509,-0.0911235117|O,0,0.6489515786,2.653844156,-0.101355441 2|O,0,1.9868173974,0.7839526593,-0.1681934208|H,0,-1.5380163306,-3.101 6399385,0.173099332|H,0,0.3526596647,-1.2905718455,0.8875545444|H,0,0. 2174979704,-1.3237499232,-0.8860701784|H,0,-1.099812292,0.8442518518,- 0.8150198442|H,0,-0.9662160303,0.8770690384,0.9362871752|H,0,1.5042844 801,3.1361848019,-0.1756001961||Version=IA32W-G09RevB.01|State=1-A|HF= -278.4480892|RMSD=8.039e-009|Dipole=0.1514675,0.2088009,-0.0155102|Qua drupole=-6.0457511,6.0041875,0.0415637,1.9979787,0.4286607,-0.2628983| PG=C01 [X(C3H6O2S1)]||@ EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 19 08:14:33 2011.