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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Feb-2010 ****************************************** %chk=D:\Yr3InorganicComputational\Project\ross_Al3P3H6_opt_2.chk ------------------------------- # b3lyp/3-21g geom=connectivity ------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------ ross_Al3P3H6_opt_2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.67241 -2.356 0.17334 H -3.22241 -2.35626 0.17369 Al 0.42013 -3.56398 0.17402 H 1.1954 -4.90616 0.17402 Al 0.42001 -1.14772 0.17282 H 1.19451 0.19491 0.17202 P -0.97481 -1.1478 0.17234 H -1.36453 -0.47414 -0.93075 P -0.97503 -3.56398 0.17402 H -1.36432 -4.2386 1.27667 P 1.11767 -2.35623 0.17402 H 1.89614 -2.35534 1.27696 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.672415 -2.356002 0.173340 2 1 0 -3.222415 -2.356258 0.173689 3 13 0 0.420127 -3.563978 0.174022 4 1 0 1.195399 -4.906160 0.174022 5 13 0 0.420011 -1.147718 0.172823 6 1 0 1.194505 0.194913 0.172024 7 15 0 -0.974814 -1.147796 0.172344 8 1 0 -1.364526 -0.474143 -0.930749 9 15 0 -0.975033 -3.563978 0.174022 10 1 0 -1.364321 -4.238600 1.276674 11 15 0 1.117665 -2.356227 0.174022 12 1 0 1.896141 -2.355340 1.276961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 H 1.550000 0.000000 3 Al 2.416183 3.837538 0.000000 4 H 3.837664 5.100891 1.550000 0.000000 5 Al 2.416236 3.837686 2.416260 3.837592 0.000000 6 H 3.837499 5.100751 3.837829 5.101074 1.550000 7 P 1.395138 2.551880 2.789946 4.339946 1.394825 8 H 2.203453 2.865989 3.735317 5.236079 2.203667 9 P 1.394829 2.551336 1.395160 2.551907 2.790065 10 H 2.203734 2.865711 2.203454 2.865946 3.735757 11 P 2.790080 4.340080 1.394712 2.551118 1.395427 12 H 3.735314 5.236108 2.203610 2.866042 2.203731 6 7 8 9 10 6 H 0.000000 7 P 2.551238 0.000000 8 H 2.865726 1.350000 0.000000 9 P 4.340065 2.416183 3.304438 0.000000 10 H 5.236782 3.305197 4.363927 1.350000 0.000000 11 P 2.552298 2.416356 3.305153 2.416205 3.304455 12 H 2.866526 3.304652 4.364039 3.304682 3.765273 11 12 11 P 0.000000 12 H 1.350000 0.000000 Stoichiometry Al3H6P3 Framework group C1[X(Al3H6P3)] 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 13 0 -0.702522 -1.205054 0.021888 2 1 0 -1.482237 -2.544111 0.060239 3 13 0 1.392674 -0.006036 -0.080336 4 1 0 2.940780 -0.012519 -0.156667 5 13 0 -0.692116 1.211160 0.021657 6 1 0 -1.460812 2.556595 0.059201 7 15 0 -1.393942 0.006237 0.055382 8 1 0 -2.225572 0.009340 -1.008047 9 15 0 0.690635 -1.211209 -0.046121 10 1 0 1.131090 -1.887720 1.035930 11 15 0 0.701663 1.204971 -0.045865 12 1 0 1.146938 1.877520 1.036682 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6188983 2.6170780 1.3334772 Standard basis: 3-21G (6D, 7F) There are 90 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. 90 basis functions, 180 primitive gaussians, 90 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 920.2785633104 Hartrees. Warning! P atom 7 may be hypervalent but has no d functions. Warning! P atom 9 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 90 NBsUse= 90 1.00D-06 NBFU= 90 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) The electronic state of the initial guess is 1-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=9433109. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1741.77176777 A.U. after 15 cycles Convg = 0.4255D-08 -V/T = 1.9899 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.47113 -76.46943 -76.46922 -55.64122 -55.63278 Alpha occ. eigenvalues -- -55.63273 -6.56919 -6.56818 -6.56781 -4.74024 Alpha occ. eigenvalues -- -4.73970 -4.73888 -4.71992 -4.71888 -4.71852 Alpha occ. eigenvalues -- -4.70494 -4.70406 -4.70387 -4.24894 -4.24121 Alpha occ. eigenvalues -- -4.24095 -2.82034 -2.81262 -2.81210 -2.78099 Alpha occ. eigenvalues -- -2.77347 -2.77154 -2.76491 -2.75696 -2.75636 Alpha occ. eigenvalues -- -0.91500 -0.72976 -0.72853 -0.56568 -0.52303 Alpha occ. eigenvalues -- -0.48220 -0.44544 -0.41404 -0.39595 -0.33968 Alpha occ. eigenvalues -- -0.31351 -0.30748 -0.28816 -0.22228 -0.21080 Alpha virt. eigenvalues -- -0.06609 -0.05182 -0.04825 -0.02580 0.02340 Alpha virt. eigenvalues -- 0.02827 0.04499 0.07605 0.08917 0.11820 Alpha virt. eigenvalues -- 0.11959 0.12737 0.12849 0.13010 0.13127 Alpha virt. eigenvalues -- 0.20607 0.20867 0.25394 0.28294 0.30257 Alpha virt. eigenvalues -- 0.31291 0.34805 0.35050 0.40640 0.41576 Alpha virt. eigenvalues -- 0.44495 0.45115 0.49922 0.50545 0.54001 Alpha virt. eigenvalues -- 0.54223 0.54885 0.55507 0.67344 0.67606 Alpha virt. eigenvalues -- 0.70154 0.71103 0.80569 1.00095 1.03586 Alpha virt. eigenvalues -- 1.06976 1.17226 1.24283 1.25359 1.25679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.324394 0.364766 -0.547499 0.023281 -0.556831 0.023424 2 H 0.364766 0.791958 0.023613 -0.000005 0.023422 -0.000006 3 Al -0.547499 0.023613 13.363251 0.351461 -0.547163 0.023578 4 H 0.023281 -0.000005 0.351461 0.781133 0.023275 -0.000005 5 Al -0.556831 0.023422 -0.547163 0.023275 13.323729 0.364806 6 H 0.023424 -0.000006 0.023578 -0.000005 0.364806 0.791968 7 P 0.084581 -0.057274 -0.027760 -0.002151 0.085269 -0.057598 8 H -0.018154 -0.008861 0.003999 0.000013 -0.018394 -0.008853 9 P 0.085989 -0.057372 0.077447 -0.046493 -0.004068 -0.003120 10 H -0.016401 -0.006727 -0.014986 -0.011387 0.001547 0.000010 11 P -0.003939 -0.003119 0.077834 -0.046770 0.085779 -0.057051 12 H 0.001520 0.000010 -0.015124 -0.011382 -0.016302 -0.006727 7 8 9 10 11 12 1 Al 0.084581 -0.018154 0.085989 -0.016401 -0.003939 0.001520 2 H -0.057274 -0.008861 -0.057372 -0.006727 -0.003119 0.000010 3 Al -0.027760 0.003999 0.077447 -0.014986 0.077834 -0.015124 4 H -0.002151 0.000013 -0.046493 -0.011387 -0.046770 -0.011382 5 Al 0.085269 -0.018394 -0.004068 0.001547 0.085779 -0.016302 6 H -0.057598 -0.008853 -0.003120 0.000010 -0.057051 -0.006727 7 P 16.466625 0.090175 -0.672571 0.035126 -0.672156 0.035122 8 H 0.090175 0.765834 0.030777 -0.000294 0.030753 -0.000294 9 P -0.672571 0.030777 16.565510 0.107292 -0.805603 0.025423 10 H 0.035126 -0.000294 0.107292 0.739432 0.025444 0.000327 11 P -0.672156 0.030753 -0.805603 0.025444 16.564735 0.107378 12 H 0.035122 -0.000294 0.025423 0.000327 0.107378 0.739418 Mulliken atomic charges: 1 1 Al 0.234867 2 H -0.070405 3 Al 0.231349 4 H -0.060970 5 Al 0.234930 6 H -0.070428 7 P -0.307389 8 H 0.133298 9 P -0.303213 10 H 0.140616 11 P -0.303286 12 H 0.140630 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.164462 3 Al 0.170379 5 Al 0.164502 7 P -0.174090 9 P -0.162597 11 P -0.162656 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 923.5068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4477 Y= -0.0021 Z= 0.7475 Tot= 0.8713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.2906 YY= -90.4221 ZZ= -67.7182 XY= -0.0101 XZ= 4.9135 YZ= -0.0164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1470 YY= -8.2785 ZZ= 14.4254 XY= -0.0101 XZ= 4.9135 YZ= -0.0164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1458 YYY= -0.3536 ZZZ= 0.9477 XYY= 27.2130 XXY= 0.3270 XXZ= -1.6694 XZZ= 0.5762 YZZ= 0.0008 YYZ= 6.1557 XYZ= 0.0250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -778.6337 YYYY= -798.6118 ZZZZ= -102.7135 XXXY= -0.0636 XXXZ= 19.1679 YYYX= -0.0278 YYYZ= -0.1058 ZZZX= 7.2533 ZZZY= -0.0201 XXYY= -264.7977 XXZZ= -122.1563 YYZZ= -123.0627 XXYZ= 0.0285 YYXZ= 11.2175 ZZXY= -0.0050 N-N= 9.202785633104D+02 E-N=-6.002564174703D+03 KE= 1.759531871935D+03 1|1|UNPC-CH-LAPTOP-03|SP|RB3LYP|3-21G|Al3H6P3|RW507|06-Feb-2010|0||# b 3lyp/3-21g geom=connectivity||ross_Al3P3H6_opt_2||0,1|Al,0,-1.67241496 ,-2.35600219,0.17334035|H,0,-3.2224149,-2.35625774,0.17368925|Al,0,0.4 2012704,-3.56397819,0.17402235|H,0,1.19539927,-4.90616036,0.17402235|A l,0,0.42001104,-1.14771819,0.17282335|H,0,1.19450512,0.19491292,0.1720 235|P,0,-0.97481396,-1.14779619,0.17234435|H,0,-1.3645259,-0.47414266, -0.93074926|P,0,-0.97503296,-3.56397819,0.17402235|H,0,-1.36432106,-4. 23860038,1.27667355|P,0,1.11766504,-2.35622719,0.17402235|H,0,1.896141 01,-2.35534005,1.27696133||Version=IA32W-G09RevA.02|State=1-A|HF=-1741 .7717678|RMSD=4.255e-009|Dipole=0.0807174,-0.1398353,0.3023929|Quadrup ole=-5.839605,-5.2076121,11.0472171,-0.5464728,1.4465332,-2.4938981|PG =C01 [X(Al3H6P3)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 06 17:21:32 2010.