Entering Link 1 = C:\G09W\l1.exe PID= 2380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 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 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\Going further!\NewComplex_6-31G_OPT.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=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; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.57367 -0.29357 -1.62323 H -1.04107 -1.21605 -1.62323 H -0.53259 1.50962 -1.62323 H 0.41872 -1.17991 1.87179 H 0.81247 0.95257 1.87179 H -1.23119 0.22733 1.87179 Al 0. 0. -1.4278 P 0. 0. 1.18771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.6127 estimate D2E/DX2 ! ! R2 R(1,8) 3.2348 estimate D2E/DX2 ! ! R3 R(2,7) 1.6127 estimate D2E/DX2 ! ! R4 R(2,8) 3.2348 estimate D2E/DX2 ! ! R5 R(3,7) 1.6127 estimate D2E/DX2 ! ! R6 R(3,8) 3.2348 estimate D2E/DX2 ! ! R7 R(4,8) 1.4267 estimate D2E/DX2 ! ! R8 R(5,8) 1.4267 estimate D2E/DX2 ! ! R9 R(6,8) 1.4267 estimate D2E/DX2 ! ! R10 R(7,8) 2.6155 estimate D2E/DX2 ! ! A1 A(1,7,2) 118.553 estimate D2E/DX2 ! ! A2 A(1,7,3) 118.553 estimate D2E/DX2 ! ! A3 A(2,7,3) 118.553 estimate D2E/DX2 ! ! A4 A(1,8,2) 50.7539 estimate D2E/DX2 ! ! A5 A(1,8,3) 50.7539 estimate D2E/DX2 ! ! A6 A(1,8,4) 101.4684 estimate D2E/DX2 ! ! A7 A(1,8,5) 101.5494 estimate D2E/DX2 ! ! A8 A(1,8,6) 148.3131 estimate D2E/DX2 ! ! A9 A(2,8,3) 50.7539 estimate D2E/DX2 ! ! A10 A(2,8,4) 101.5495 estimate D2E/DX2 ! ! A11 A(2,8,5) 148.3131 estimate D2E/DX2 ! ! A12 A(2,8,6) 101.4684 estimate D2E/DX2 ! ! A13 A(3,8,4) 148.3131 estimate D2E/DX2 ! ! A14 A(3,8,5) 101.4684 estimate D2E/DX2 ! ! A15 A(3,8,6) 101.5495 estimate D2E/DX2 ! ! A16 A(4,8,5) 98.9249 estimate D2E/DX2 ! ! A17 A(4,8,6) 98.9249 estimate D2E/DX2 ! ! A18 A(4,8,7) 118.6519 estimate D2E/DX2 ! ! A19 A(5,8,6) 98.9249 estimate D2E/DX2 ! ! A20 A(5,8,7) 118.6519 estimate D2E/DX2 ! ! A21 A(6,8,7) 118.6519 estimate D2E/DX2 ! ! D1 D(1,7,3,2) 156.2918 estimate D2E/DX2 ! ! D2 D(1,8,3,2) 67.201 estimate D2E/DX2 ! ! D3 D(1,8,4,2) -51.8717 estimate D2E/DX2 ! ! D4 D(1,8,5,2) 26.069 estimate D2E/DX2 ! ! D5 D(1,8,6,2) 25.8027 estimate D2E/DX2 ! ! D6 D(1,8,4,3) -25.8027 estimate D2E/DX2 ! ! D7 D(1,8,5,3) 51.8717 estimate D2E/DX2 ! ! D8 D(1,8,6,3) -26.0691 estimate D2E/DX2 ! ! D9 D(1,8,5,4) -103.7399 estimate D2E/DX2 ! ! D10 D(1,8,6,4) 129.6099 estimate D2E/DX2 ! ! D11 D(1,8,6,5) -129.809 estimate D2E/DX2 ! ! D12 D(2,8,4,3) 26.069 estimate D2E/DX2 ! ! D13 D(2,8,5,3) 25.8027 estimate D2E/DX2 ! ! D14 D(2,8,6,3) -51.8718 estimate D2E/DX2 ! ! D15 D(2,8,5,4) -129.809 estimate D2E/DX2 ! ! D16 D(2,8,6,4) 103.8072 estimate D2E/DX2 ! ! D17 D(2,8,6,5) -155.6117 estimate D2E/DX2 ! ! D18 D(3,8,5,4) -155.6117 estimate D2E/DX2 ! ! D19 D(3,8,6,4) 155.679 estimate D2E/DX2 ! ! D20 D(3,8,6,5) -103.7399 estimate D2E/DX2 ! ! D21 D(4,8,6,5) 100.5811 estimate D2E/DX2 ! ! D22 D(4,8,7,5) -120.0 estimate D2E/DX2 ! ! D23 D(4,8,7,6) 120.0 estimate D2E/DX2 ! ! D24 D(5,8,7,6) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573666 -0.293572 -1.623228 2 1 0 -1.041074 -1.216049 -1.623228 3 1 0 -0.532592 1.509621 -1.623228 4 1 0 0.418717 -1.179908 1.871794 5 1 0 0.812472 0.952574 1.871794 6 1 0 -1.231189 0.227334 1.871794 7 13 0 0.000000 0.000000 -1.427795 8 15 0 0.000000 0.000000 1.187710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.772693 0.000000 3 H 2.772693 2.772694 0.000000 4 H 3.786116 3.787806 4.511511 0.000000 5 H 3.787806 4.511512 3.786116 2.168530 0.000000 6 H 4.511511 3.786116 3.787806 2.168529 2.168530 7 Al 1.612701 1.612701 1.612701 3.529135 3.529135 8 P 3.234808 3.234808 3.234808 1.426702 1.426702 6 7 8 6 H 0.000000 7 Al 3.529135 0.000000 8 P 1.426702 2.615505 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.293572 1.573666 -1.623228 2 1 0 1.216049 -1.041074 -1.623228 3 1 0 -1.509621 -0.532592 -1.623228 4 1 0 1.179908 0.418717 1.871794 5 1 0 -0.952574 0.812472 1.871794 6 1 0 -0.227334 -1.231189 1.871794 7 13 0 0.000000 0.000000 -1.427795 8 15 0 0.000000 0.000000 1.187710 --------------------------------------------------------------------- Rotational constants (GHZ): 40.4714298 4.0926058 4.0926058 Standard basis: 6-31G (6D, 7F) There are 38 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. 38 basis functions, 116 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.6453423801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (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=1219636. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.311635583 A.U. after 11 cycles Convg = 0.5995D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.12344 -56.01185 -6.61762 -4.77807 -4.77807 Alpha occ. eigenvalues -- -4.77405 -4.11181 -2.66712 -2.66221 -2.66221 Alpha occ. eigenvalues -- -0.71310 -0.44621 -0.44621 -0.42026 -0.31738 Alpha occ. eigenvalues -- -0.27737 -0.27737 Alpha virt. eigenvalues -- -0.00599 0.00389 0.00389 0.06581 0.09277 Alpha virt. eigenvalues -- 0.09277 0.11174 0.16327 0.21848 0.21848 Alpha virt. eigenvalues -- 0.21978 0.26040 0.26463 0.26463 0.49654 Alpha virt. eigenvalues -- 0.85489 0.85928 0.85928 1.01579 1.01579 Alpha virt. eigenvalues -- 1.04837 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.865714 -0.011122 -0.011122 -0.000301 -0.000298 0.000189 2 H -0.011122 0.865714 -0.011122 -0.000298 0.000189 -0.000301 3 H -0.011122 -0.011122 0.865714 0.000189 -0.000301 -0.000298 4 H -0.000301 -0.000298 0.000189 0.704371 -0.027319 -0.027319 5 H -0.000298 0.000189 -0.000301 -0.027319 0.704371 -0.027319 6 H 0.000189 -0.000301 -0.000298 -0.027319 -0.027319 0.704371 7 Al 0.373713 0.373713 0.373713 -0.000265 -0.000265 -0.000265 8 P -0.015307 -0.015307 -0.015307 0.314216 0.314216 0.314216 7 8 1 H 0.373713 -0.015307 2 H 0.373713 -0.015307 3 H 0.373713 -0.015307 4 H -0.000265 0.314216 5 H -0.000265 0.314216 6 H -0.000265 0.314216 7 Al 11.401073 0.007017 8 P 0.007017 14.073605 Mulliken atomic charges: 1 1 H -0.201465 2 H -0.201465 3 H -0.201465 4 H 0.036726 5 H 0.036726 6 H 0.036726 7 Al 0.471567 8 P 0.022651 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.132828 8 P 0.132828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 351.4465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.5677 Tot= 4.5677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3488 YY= -33.3488 ZZ= -29.1149 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4113 YY= -1.4113 ZZ= 2.8226 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8452 YYY= -2.9897 ZZZ= 14.9565 XYY= -1.8452 XXY= 2.9897 XXZ= 12.4585 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.4585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6857 YYYY= -95.6857 ZZZZ= -385.9044 XXXY= 0.0000 XXXZ= -2.3725 YYYX= 0.0000 YYYZ= 3.8347 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.8952 XXZZ= -90.6450 YYZZ= -90.6450 XXYZ= -3.8347 YYXZ= 2.3725 ZZXY= 0.0000 N-N= 8.464534238013D+01 E-N=-1.566312625376D+03 KE= 5.858909213413D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000058923 -0.000009323 -0.000084082 2 1 -0.000037535 -0.000046368 -0.000084082 3 1 -0.000021388 0.000055690 -0.000084082 4 1 0.000635129 -0.001791867 0.000989893 5 1 0.001234238 0.001445971 0.000989893 6 1 -0.001869367 0.000345896 0.000989893 7 13 0.000000000 0.000000000 -0.000416443 8 15 0.000000000 0.000000000 -0.002300990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002300990 RMS 0.000896337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002142948 RMS 0.000503387 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.01156 0.01207 0.01278 0.01514 0.01890 Eigenvalues --- 0.02268 0.04279 0.08246 0.09619 0.10777 Eigenvalues --- 0.11229 0.12077 0.13386 0.13567 0.15754 Eigenvalues --- 0.20543 0.20543 0.205431000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.12277388D-05 EMin= 1.15646101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289169 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 4.97D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04756 0.00000 0.00000 0.00057 0.00057 3.04814 R2 6.11290 0.00014 0.00000 0.00551 0.00551 6.11842 R3 3.04756 0.00000 0.00000 0.00057 0.00057 3.04814 R4 6.11290 0.00014 0.00000 0.00551 0.00551 6.11842 R5 3.04756 0.00000 0.00000 0.00057 0.00057 3.04814 R6 6.11290 0.00014 0.00000 0.00551 0.00551 6.11842 R7 2.69608 0.00214 0.00000 0.01043 0.01043 2.70650 R8 2.69608 0.00214 0.00000 0.01043 0.01043 2.70650 R9 2.69608 0.00214 0.00000 0.01043 0.01043 2.70650 R10 4.94259 0.00027 0.00000 0.00604 0.00604 4.94863 A1 2.06914 0.00000 0.00000 0.00001 0.00001 2.06915 A2 2.06914 0.00002 0.00000 0.00001 0.00001 2.06915 A3 2.06914 0.00002 0.00000 0.00001 0.00001 2.06915 A4 0.88582 -0.00002 0.00000 -0.00067 -0.00067 0.88515 A5 0.88582 -0.00002 0.00000 -0.00067 -0.00067 0.88515 A6 1.77096 0.00000 0.00000 0.00014 0.00014 1.77110 A7 1.77237 0.00000 0.00000 0.00010 0.00010 1.77248 A8 2.58855 -0.00003 0.00000 -0.00055 -0.00055 2.58800 A9 0.88582 -0.00002 0.00000 -0.00067 -0.00067 0.88515 A10 1.77237 0.00000 0.00000 0.00010 0.00010 1.77248 A11 2.58855 -0.00002 0.00000 -0.00055 -0.00055 2.58800 A12 1.77096 -0.00001 0.00000 0.00014 0.00014 1.77110 A13 2.58855 -0.00002 0.00000 -0.00055 -0.00055 2.58800 A14 1.77096 0.00000 0.00000 0.00014 0.00014 1.77110 A15 1.77237 -0.00001 0.00000 0.00010 0.00010 1.77248 A16 1.72656 0.00001 0.00000 0.00019 0.00019 1.72675 A17 1.72656 0.00002 0.00000 0.00019 0.00019 1.72675 A18 2.07087 -0.00001 0.00000 -0.00015 -0.00015 2.07072 A19 1.72656 0.00002 0.00000 0.00019 0.00019 1.72675 A20 2.07087 -0.00001 0.00000 -0.00015 -0.00015 2.07072 A21 2.07087 -0.00002 0.00000 -0.00015 -0.00015 2.07072 D1 2.72781 0.00013 0.00000 0.00011 0.00011 2.72791 D2 1.17288 -0.00001 0.00000 -0.00021 -0.00021 1.17267 D3 -0.90533 0.00002 0.00000 0.00067 0.00067 -0.90467 D4 0.45499 -0.00001 0.00000 -0.00040 -0.00040 0.45459 D5 0.45034 -0.00001 0.00000 -0.00026 -0.00026 0.45008 D6 -0.45034 0.00001 0.00000 0.00026 0.00026 -0.45008 D7 0.90533 -0.00002 0.00000 -0.00067 -0.00067 0.90467 D8 -0.45499 0.00001 0.00000 0.00040 0.00040 -0.45459 D9 -1.81060 0.00000 0.00000 -0.00022 -0.00022 -1.81082 D10 2.26212 -0.00001 0.00000 -0.00008 -0.00008 2.26204 D11 -2.26559 0.00001 0.00000 0.00018 0.00018 -2.26541 D12 0.45499 -0.00001 0.00000 -0.00040 -0.00040 0.45459 D13 0.45034 -0.00001 0.00000 -0.00026 -0.00026 0.45008 D14 -0.90533 0.00002 0.00000 0.00067 0.00067 -0.90467 D15 -2.26559 0.00001 0.00000 0.00018 0.00018 -2.26541 D16 1.81178 0.00000 0.00000 0.00018 0.00019 1.81196 D17 -2.71594 0.00002 0.00000 0.00045 0.00045 -2.71549 D18 -2.71594 0.00002 0.00000 0.00045 0.00045 -2.71549 D19 2.71711 -0.00002 0.00000 -0.00048 -0.00048 2.71663 D20 -1.81060 0.00000 0.00000 -0.00022 -0.00022 -1.81082 D21 1.75547 0.00002 0.00000 0.00026 0.00026 1.75573 D22 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.002143 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.009170 0.001800 NO RMS Displacement 0.002892 0.001200 NO Predicted change in Energy=-3.563060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573974 -0.293597 -1.625742 2 1 0 -1.041250 -1.216303 -1.625742 3 1 0 -0.532724 1.509900 -1.625742 4 1 0 0.420332 -1.184579 1.874927 5 1 0 0.815709 0.956307 1.874927 6 1 0 -1.236041 0.228271 1.874927 7 13 0 0.000000 0.000000 -1.430324 8 15 0 0.000000 0.000000 1.188379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.773225 0.000000 3 H 2.773225 2.773225 0.000000 4 H 3.792020 3.793667 4.519205 0.000000 5 H 3.793667 4.519205 3.792020 2.177089 0.000000 6 H 4.519205 3.792020 3.793667 2.177089 2.177089 7 Al 1.613004 1.613004 1.613004 3.536183 3.536183 8 P 3.237726 3.237726 3.237726 1.432220 1.432220 6 7 8 6 H 0.000000 7 Al 3.536183 0.000000 8 P 1.432220 2.618704 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.293597 1.573974 -1.625125 2 1 0 1.216303 -1.041250 -1.625125 3 1 0 -1.509900 -0.532724 -1.625125 4 1 0 1.184579 0.420332 1.875544 5 1 0 -0.956307 0.815709 1.875544 6 1 0 -0.228271 -1.236041 1.875544 7 13 0 0.000000 0.000000 -1.429708 8 15 0 0.000000 0.000000 1.188996 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3407151 4.0819189 4.0819189 Standard basis: 6-31G (6D, 7F) There are 38 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. 38 basis functions, 116 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.5072606435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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=1219636. SCF Done: E(RB3LYP) = -587.311671842 A.U. after 7 cycles Convg = 0.6227D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020566 0.000005466 -0.000044568 2 1 0.000015017 0.000015078 -0.000044568 3 1 0.000005550 -0.000020544 -0.000044568 4 1 -0.000027623 0.000076929 0.000065146 5 1 -0.000052811 -0.000062386 0.000065146 6 1 0.000080434 -0.000014543 0.000065146 7 13 0.000000000 0.000000000 -0.000369465 8 15 0.000000000 0.000000000 0.000307731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369465 RMS 0.000106320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000232556 RMS 0.000049751 Search for a local minimum. Step number 2 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.63D-05 DEPred=-3.56D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 2.15D-02 DXNew= 5.0454D-01 6.4375D-02 Trust test= 1.02D+00 RLast= 2.15D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.01157 0.01207 0.01278 0.01492 0.01892 Eigenvalues --- 0.02270 0.03979 0.08254 0.09619 0.10775 Eigenvalues --- 0.11196 0.12066 0.13385 0.13568 0.15729 Eigenvalues --- 0.20543 0.20543 0.220241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.75047583D-07. DIIS coeffs: 1.02328 -0.02328 Iteration 1 RMS(Cart)= 0.00096838 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 1.25D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04814 -0.00005 0.00001 -0.00005 -0.00004 3.04810 R2 6.11842 0.00009 0.00013 0.00351 0.00364 6.12206 R3 3.04814 -0.00005 0.00001 -0.00005 -0.00004 3.04810 R4 6.11842 0.00009 0.00013 0.00351 0.00364 6.12206 R5 3.04814 -0.00006 0.00001 -0.00005 -0.00004 3.04810 R6 6.11842 0.00009 0.00013 0.00351 0.00364 6.12206 R7 2.70650 -0.00004 0.00024 -0.00006 0.00018 2.70669 R8 2.70650 -0.00004 0.00024 -0.00006 0.00018 2.70669 R9 2.70650 -0.00004 0.00024 -0.00006 0.00018 2.70669 R10 4.94863 0.00023 0.00014 0.00505 0.00519 4.95382 A1 2.06915 0.00000 0.00000 0.00014 0.00014 2.06930 A2 2.06915 0.00002 0.00000 0.00014 0.00014 2.06930 A3 2.06915 0.00002 0.00000 0.00014 0.00014 2.06930 A4 0.88515 -0.00003 -0.00002 -0.00052 -0.00054 0.88461 A5 0.88515 -0.00003 -0.00002 -0.00052 -0.00054 0.88461 A6 1.77110 0.00003 0.00000 0.00049 0.00049 1.77159 A7 1.77248 0.00004 0.00000 0.00046 0.00045 1.77293 A8 2.58800 0.00003 -0.00001 0.00000 -0.00002 2.58798 A9 0.88515 -0.00002 -0.00002 -0.00052 -0.00054 0.88461 A10 1.77248 0.00003 0.00000 0.00045 0.00045 1.77293 A11 2.58800 0.00001 -0.00001 -0.00001 -0.00002 2.58798 A12 1.77110 0.00006 0.00000 0.00049 0.00049 1.77159 A13 2.58800 0.00001 -0.00001 -0.00001 -0.00002 2.58798 A14 1.77110 0.00003 0.00000 0.00049 0.00049 1.77159 A15 1.77248 0.00005 0.00000 0.00046 0.00045 1.77293 A16 1.72675 -0.00003 0.00000 -0.00039 -0.00038 1.72637 A17 1.72675 -0.00005 0.00000 -0.00039 -0.00038 1.72637 A18 2.07072 0.00002 0.00000 0.00030 0.00030 2.07102 A19 1.72675 -0.00005 0.00000 -0.00039 -0.00038 1.72637 A20 2.07072 0.00003 0.00000 0.00031 0.00030 2.07102 A21 2.07072 0.00005 0.00000 0.00031 0.00030 2.07102 D1 2.72791 0.00011 0.00000 0.00113 0.00114 2.72905 D2 1.17267 -0.00001 0.00000 -0.00017 -0.00017 1.17250 D3 -0.90467 0.00002 0.00002 0.00044 0.00046 -0.90421 D4 0.45459 -0.00001 -0.00001 -0.00028 -0.00029 0.45430 D5 0.45008 -0.00001 -0.00001 -0.00017 -0.00017 0.44991 D6 -0.45008 0.00001 0.00001 0.00016 0.00017 -0.44991 D7 0.90467 -0.00002 -0.00002 -0.00044 -0.00046 0.90421 D8 -0.45459 0.00001 0.00001 0.00027 0.00029 -0.45430 D9 -1.81082 -0.00003 -0.00001 -0.00051 -0.00051 -1.81133 D10 2.26204 0.00002 0.00000 0.00031 0.00031 2.26235 D11 -2.26541 -0.00003 0.00000 -0.00024 -0.00023 -2.26564 D12 0.45459 -0.00002 -0.00001 -0.00028 -0.00029 0.45430 D13 0.45008 -0.00001 -0.00001 -0.00016 -0.00017 0.44991 D14 -0.90467 0.00001 0.00002 0.00044 0.00046 -0.90421 D15 -2.26541 -0.00002 0.00000 -0.00023 -0.00023 -2.26564 D16 1.81196 0.00003 0.00000 0.00048 0.00048 1.81245 D17 -2.71549 -0.00002 0.00001 -0.00007 -0.00006 -2.71555 D18 -2.71549 -0.00001 0.00001 -0.00007 -0.00006 -2.71555 D19 2.71663 0.00001 -0.00001 0.00004 0.00003 2.71666 D20 -1.81082 -0.00003 -0.00001 -0.00051 -0.00051 -1.81133 D21 1.75573 -0.00005 0.00001 -0.00055 -0.00054 1.75519 D22 -2.09440 -0.00001 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 0.00001 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.003289 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-1.338838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.574026 -0.293581 -1.626926 2 1 0 -1.041262 -1.216355 -1.626926 3 1 0 -0.532764 1.509937 -1.626926 4 1 0 0.420256 -1.184477 1.876355 5 1 0 0.815659 0.956191 1.876355 6 1 0 -1.235915 0.228286 1.876355 7 13 0 0.000000 0.000000 -1.432065 8 15 0 0.000000 0.000000 1.189384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.773308 0.000000 3 H 2.773308 2.773308 0.000000 4 H 3.794450 3.796054 4.521182 0.000000 5 H 3.796054 4.521182 3.794450 2.176879 0.000000 6 H 4.521182 3.794450 3.796054 2.176879 2.176879 7 Al 1.612984 1.612984 1.612984 3.539102 3.539102 8 P 3.239652 3.239652 3.239652 1.432316 1.432316 6 7 8 6 H 0.000000 7 Al 3.539102 0.000000 8 P 1.432316 2.621448 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.293581 1.574026 -1.626108 2 1 0 1.216355 -1.041262 -1.626108 3 1 0 -1.509937 -0.532764 -1.626108 4 1 0 1.184477 0.420256 1.877172 5 1 0 -0.956191 0.815659 1.877172 6 1 0 -0.228286 -1.235915 1.877172 7 13 0 0.000000 0.000000 -1.431247 8 15 0 0.000000 0.000000 1.190201 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3421903 4.0741697 4.0741697 Standard basis: 6-31G (6D, 7F) There are 38 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. 38 basis functions, 116 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.4552236222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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=1219636. SCF Done: E(RB3LYP) = -587.311674097 A.U. after 6 cycles Convg = 0.3945D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000023231 0.000005944 -0.000044340 2 1 0.000016763 0.000017146 -0.000044340 3 1 0.000006468 -0.000023090 -0.000044340 4 1 -0.000031229 0.000087270 0.000039923 5 1 -0.000059964 -0.000070681 0.000039923 6 1 0.000091193 -0.000016590 0.000039923 7 13 0.000000000 0.000000000 -0.000218257 8 15 0.000000000 0.000000000 0.000231507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231507 RMS 0.000076215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000148823 RMS 0.000037510 Search for a local minimum. Step number 3 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.26D-06 DEPred=-1.34D-06 R= 1.68D+00 SS= 1.41D+00 RLast= 8.56D-03 DXNew= 5.0454D-01 2.5678D-02 Trust test= 1.68D+00 RLast= 8.56D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00793 0.01157 0.01207 0.01278 0.01890 Eigenvalues --- 0.02269 0.02599 0.08022 0.09612 0.10662 Eigenvalues --- 0.10918 0.11954 0.13376 0.13566 0.15539 Eigenvalues --- 0.20543 0.20543 0.225811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.23762152D-07. DIIS coeffs: 3.26796 -2.31201 0.04405 Iteration 1 RMS(Cart)= 0.00260092 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.99D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04810 -0.00004 -0.00011 -0.00006 -0.00017 3.04793 R2 6.12206 0.00007 0.00801 0.00247 0.01049 6.13254 R3 3.04810 -0.00004 -0.00011 -0.00006 -0.00017 3.04793 R4 6.12206 0.00007 0.00801 0.00247 0.01049 6.13254 R5 3.04810 -0.00004 -0.00011 -0.00006 -0.00017 3.04793 R6 6.12206 0.00007 0.00801 0.00247 0.01049 6.13254 R7 2.70669 -0.00006 -0.00005 -0.00001 -0.00006 2.70663 R8 2.70669 -0.00006 -0.00005 -0.00001 -0.00006 2.70663 R9 2.70669 -0.00006 -0.00005 -0.00001 -0.00006 2.70663 R10 4.95382 0.00015 0.01150 -0.00013 0.01136 4.96518 A1 2.06930 0.00000 0.00032 -0.00043 -0.00012 2.06918 A2 2.06930 0.00001 0.00032 -0.00044 -0.00012 2.06918 A3 2.06930 0.00001 0.00032 -0.00044 -0.00012 2.06918 A4 0.88461 -0.00002 -0.00118 -0.00052 -0.00171 0.88291 A5 0.88461 -0.00002 -0.00118 -0.00053 -0.00171 0.88291 A6 1.77159 0.00003 0.00111 0.00036 0.00147 1.77306 A7 1.77293 0.00003 0.00103 0.00033 0.00135 1.77428 A8 2.58798 0.00003 -0.00002 -0.00015 -0.00017 2.58781 A9 0.88461 -0.00002 -0.00118 -0.00053 -0.00171 0.88291 A10 1.77293 0.00002 0.00103 0.00033 0.00135 1.77428 A11 2.58798 0.00001 -0.00002 -0.00015 -0.00017 2.58781 A12 1.77159 0.00005 0.00111 0.00036 0.00147 1.77306 A13 2.58798 0.00000 -0.00002 -0.00015 -0.00017 2.58781 A14 1.77159 0.00003 0.00111 0.00036 0.00147 1.77306 A15 1.77293 0.00004 0.00103 0.00033 0.00135 1.77428 A16 1.72637 -0.00002 -0.00088 -0.00020 -0.00108 1.72528 A17 1.72637 -0.00004 -0.00088 -0.00021 -0.00108 1.72528 A18 2.07102 0.00002 0.00069 0.00016 0.00085 2.07187 A19 1.72637 -0.00004 -0.00088 -0.00021 -0.00108 1.72528 A20 2.07102 0.00002 0.00069 0.00016 0.00085 2.07187 A21 2.07102 0.00004 0.00069 0.00016 0.00085 2.07187 D1 2.72905 0.00005 0.00258 -0.00353 -0.00095 2.72810 D2 1.17250 -0.00001 -0.00037 -0.00016 -0.00054 1.17196 D3 -0.90421 0.00002 0.00100 0.00047 0.00147 -0.90274 D4 0.45430 -0.00001 -0.00063 -0.00029 -0.00093 0.45338 D5 0.44991 -0.00001 -0.00037 -0.00018 -0.00054 0.44937 D6 -0.44991 0.00001 0.00037 0.00017 0.00054 -0.44937 D7 0.90421 -0.00002 -0.00100 -0.00047 -0.00147 0.90274 D8 -0.45430 0.00001 0.00063 0.00030 0.00093 -0.45338 D9 -1.81133 -0.00003 -0.00115 -0.00040 -0.00154 -1.81288 D10 2.26235 0.00002 0.00071 0.00019 0.00091 2.26326 D11 -2.26564 -0.00002 -0.00052 -0.00010 -0.00062 -2.26626 D12 0.45430 -0.00001 -0.00063 -0.00029 -0.00093 0.45338 D13 0.44991 -0.00001 -0.00037 -0.00018 -0.00054 0.44937 D14 -0.90421 0.00001 0.00100 0.00047 0.00147 -0.90274 D15 -2.26564 -0.00002 -0.00052 -0.00011 -0.00062 -2.26626 D16 1.81245 0.00002 0.00109 0.00037 0.00145 1.81389 D17 -2.71555 -0.00002 -0.00015 0.00008 -0.00008 -2.71562 D18 -2.71555 -0.00001 -0.00015 0.00008 -0.00008 -2.71562 D19 2.71666 0.00001 0.00008 -0.00011 -0.00002 2.71664 D20 -1.81133 -0.00003 -0.00115 -0.00039 -0.00154 -1.81288 D21 1.75519 -0.00004 -0.00124 -0.00029 -0.00152 1.75367 D22 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007243 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-2.325849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573900 -0.293463 -1.630610 2 1 0 -1.041096 -1.216306 -1.630610 3 1 0 -0.532804 1.509769 -1.630610 4 1 0 0.419946 -1.183940 1.880188 5 1 0 0.815350 0.955654 1.880188 6 1 0 -1.235295 0.228287 1.880188 7 13 0 0.000000 0.000000 -1.435297 8 15 0 0.000000 0.000000 1.192165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.773057 0.000000 3 H 2.773057 2.773057 0.000000 4 H 3.801350 3.802814 4.526533 0.000000 5 H 3.802814 4.526533 3.801350 2.175824 0.000000 6 H 4.526533 3.801350 3.802814 2.175824 2.175824 7 Al 1.612895 1.612895 1.612895 3.545491 3.545491 8 P 3.245203 3.245203 3.245203 1.432287 1.432287 6 7 8 6 H 0.000000 7 Al 3.545491 0.000000 8 P 1.432287 2.627462 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.293463 1.573900 -1.629797 2 1 0 1.216306 -1.041096 -1.629797 3 1 0 -1.509769 -0.532804 -1.629797 4 1 0 1.183940 0.419946 1.881001 5 1 0 -0.955654 0.815350 1.881001 6 1 0 -0.228287 -1.235295 1.881001 7 13 0 0.000000 0.000000 -1.434483 8 15 0 0.000000 0.000000 1.192978 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3616347 4.0567716 4.0567716 Standard basis: 6-31G (6D, 7F) There are 38 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. 38 basis functions, 116 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.3415982018 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file. 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) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (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=1219636. SCF Done: E(RB3LYP) = -587.311676452 A.U. after 7 cycles Convg = 0.9701D-09 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009285 0.000003250 0.000009301 2 1 0.000007457 0.000006416 0.000009301 3 1 0.000001828 -0.000009666 0.000009301 4 1 -0.000006338 0.000017563 0.000005910 5 1 -0.000012041 -0.000014270 0.000005910 6 1 0.000018379 -0.000003293 0.000005910 7 13 0.000000000 0.000000000 -0.000024383 8 15 0.000000000 0.000000000 -0.000021250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024383 RMS 0.000010698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013537 RMS 0.000005329 Search for a local minimum. Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.36D-06 DEPred=-2.33D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7593D-02 Trust test= 1.01D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00822 0.01157 0.01206 0.01278 0.01889 Eigenvalues --- 0.02267 0.02496 0.07983 0.09613 0.10643 Eigenvalues --- 0.10907 0.11947 0.13375 0.13566 0.15514 Eigenvalues --- 0.20543 0.20543 0.211851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.88694 0.42713 -0.32705 0.01298 Iteration 1 RMS(Cart)= 0.00006757 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.08D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04793 -0.00001 0.00000 -0.00008 -0.00008 3.04785 R2 6.13254 -0.00001 -0.00011 -0.00013 -0.00025 6.13230 R3 3.04793 -0.00001 0.00000 -0.00008 -0.00008 3.04785 R4 6.13254 -0.00001 -0.00011 -0.00013 -0.00025 6.13230 R5 3.04793 -0.00001 0.00000 -0.00008 -0.00008 3.04785 R6 6.13254 0.00000 -0.00011 -0.00013 -0.00025 6.13230 R7 2.70663 -0.00001 -0.00007 0.00001 -0.00006 2.70657 R8 2.70663 -0.00001 -0.00007 0.00001 -0.00006 2.70657 R9 2.70663 -0.00001 -0.00007 0.00001 -0.00006 2.70657 R10 4.96518 0.00001 0.00027 -0.00004 0.00022 4.96540 A1 2.06918 0.00000 0.00006 0.00001 0.00007 2.06924 A2 2.06918 0.00000 0.00006 0.00001 0.00007 2.06924 A3 2.06918 0.00000 0.00006 0.00001 0.00007 2.06924 A4 0.88291 0.00000 0.00003 0.00000 0.00003 0.88294 A5 0.88291 0.00000 0.00003 0.00000 0.00003 0.88294 A6 1.77306 0.00000 -0.00001 0.00006 0.00004 1.77310 A7 1.77428 0.00000 -0.00001 0.00003 0.00002 1.77430 A8 2.58781 0.00001 0.00002 0.00005 0.00007 2.58787 A9 0.88291 0.00000 0.00003 0.00000 0.00003 0.88294 A10 1.77428 0.00000 -0.00001 0.00003 0.00002 1.77430 A11 2.58781 0.00000 0.00002 0.00005 0.00007 2.58787 A12 1.77306 0.00001 -0.00001 0.00006 0.00004 1.77310 A13 2.58781 0.00000 0.00002 0.00005 0.00007 2.58787 A14 1.77306 0.00000 -0.00001 0.00006 0.00004 1.77310 A15 1.77428 0.00001 -0.00001 0.00003 0.00002 1.77430 A16 1.72528 0.00000 0.00000 -0.00006 -0.00006 1.72522 A17 1.72528 -0.00001 0.00000 -0.00006 -0.00006 1.72522 A18 2.07187 0.00000 0.00000 0.00005 0.00005 2.07192 A19 1.72528 -0.00001 0.00000 -0.00006 -0.00006 1.72522 A20 2.07187 0.00000 0.00000 0.00005 0.00005 2.07192 A21 2.07187 0.00001 0.00000 0.00005 0.00005 2.07192 D1 2.72810 0.00001 0.00046 0.00006 0.00053 2.72863 D2 1.17196 0.00000 0.00001 0.00000 0.00001 1.17197 D3 -0.90274 0.00000 -0.00003 -0.00001 -0.00004 -0.90278 D4 0.45338 0.00000 0.00002 -0.00004 -0.00002 0.45336 D5 0.44937 0.00000 0.00001 0.00004 0.00006 0.44942 D6 -0.44937 0.00000 -0.00001 -0.00005 -0.00006 -0.44942 D7 0.90274 0.00000 0.00003 0.00001 0.00004 0.90278 D8 -0.45338 0.00000 -0.00002 0.00004 0.00002 -0.45336 D9 -1.81288 0.00000 0.00002 -0.00005 -0.00003 -1.81291 D10 2.26326 0.00000 0.00000 0.00007 0.00007 2.26333 D11 -2.26626 0.00000 0.00000 -0.00001 -0.00001 -2.26627 D12 0.45338 0.00000 0.00002 -0.00004 -0.00002 0.45336 D13 0.44937 0.00000 0.00001 0.00005 0.00006 0.44942 D14 -0.90274 0.00000 -0.00003 -0.00001 -0.00004 -0.90278 D15 -2.26626 0.00000 0.00000 -0.00001 -0.00001 -2.26627 D16 1.81389 0.00000 -0.00001 0.00003 0.00001 1.81391 D17 -2.71562 0.00000 -0.00002 -0.00006 -0.00007 -2.71569 D18 -2.71562 0.00000 -0.00002 -0.00006 -0.00007 -2.71569 D19 2.71664 0.00000 0.00002 0.00003 0.00005 2.71669 D20 -1.81288 0.00000 0.00002 -0.00005 -0.00003 -1.81291 D21 1.75367 -0.00001 0.00000 -0.00008 -0.00009 1.75358 D22 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D23 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D24 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.198315D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.6129 -DE/DX = 0.0 ! ! R2 R(1,8) 3.2452 -DE/DX = 0.0 ! ! R3 R(2,7) 1.6129 -DE/DX = 0.0 ! ! R4 R(2,8) 3.2452 -DE/DX = 0.0 ! ! R5 R(3,7) 1.6129 -DE/DX = 0.0 ! ! R6 R(3,8) 3.2452 -DE/DX = 0.0 ! ! R7 R(4,8) 1.4323 -DE/DX = 0.0 ! ! R8 R(5,8) 1.4323 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4323 -DE/DX = 0.0 ! ! R10 R(7,8) 2.6275 -DE/DX = 0.0 ! ! A1 A(1,7,2) 118.5551 -DE/DX = 0.0 ! ! A2 A(1,7,3) 118.5551 -DE/DX = 0.0 ! ! A3 A(2,7,3) 118.5551 -DE/DX = 0.0 ! ! A4 A(1,8,2) 50.5869 -DE/DX = 0.0 ! ! A5 A(1,8,3) 50.5869 -DE/DX = 0.0 ! ! A6 A(1,8,4) 101.5889 -DE/DX = 0.0 ! ! A7 A(1,8,5) 101.6589 -DE/DX = 0.0 ! ! A8 A(1,8,6) 148.2704 -DE/DX = 0.0 ! ! A9 A(2,8,3) 50.5869 -DE/DX = 0.0 ! ! A10 A(2,8,4) 101.6589 -DE/DX = 0.0 ! ! A11 A(2,8,5) 148.2704 -DE/DX = 0.0 ! ! A12 A(2,8,6) 101.5889 -DE/DX = 0.0 ! ! A13 A(3,8,4) 148.2704 -DE/DX = 0.0 ! ! A14 A(3,8,5) 101.5889 -DE/DX = 0.0 ! ! A15 A(3,8,6) 101.6589 -DE/DX = 0.0 ! ! A16 A(4,8,5) 98.8514 -DE/DX = 0.0 ! ! A17 A(4,8,6) 98.8514 -DE/DX = 0.0 ! ! A18 A(4,8,7) 118.7094 -DE/DX = 0.0 ! ! A19 A(5,8,6) 98.8514 -DE/DX = 0.0 ! ! A20 A(5,8,7) 118.7094 -DE/DX = 0.0 ! ! A21 A(6,8,7) 118.7094 -DE/DX = 0.0 ! ! D1 D(1,7,3,2) 156.3087 -DE/DX = 0.0 ! ! D2 D(1,8,3,2) 67.1485 -DE/DX = 0.0 ! ! D3 D(1,8,4,2) -51.7234 -DE/DX = 0.0 ! ! D4 D(1,8,5,2) 25.9767 -DE/DX = 0.0 ! ! D5 D(1,8,6,2) 25.7467 -DE/DX = 0.0 ! ! D6 D(1,8,4,3) -25.7467 -DE/DX = 0.0 ! ! D7 D(1,8,5,3) 51.7234 -DE/DX = 0.0 ! ! D8 D(1,8,6,3) -25.9767 -DE/DX = 0.0 ! ! D9 D(1,8,5,4) -103.8703 -DE/DX = 0.0 ! ! D10 D(1,8,6,4) 129.6752 -DE/DX = 0.0 ! ! D11 D(1,8,6,5) -129.847 -DE/DX = 0.0 ! ! D12 D(2,8,4,3) 25.9767 -DE/DX = 0.0 ! ! D13 D(2,8,5,3) 25.7467 -DE/DX = 0.0 ! ! D14 D(2,8,6,3) -51.7234 -DE/DX = 0.0 ! ! D15 D(2,8,5,4) -129.847 -DE/DX = 0.0 ! ! D16 D(2,8,6,4) 103.9285 -DE/DX = 0.0 ! ! D17 D(2,8,6,5) -155.5937 -DE/DX = 0.0 ! ! D18 D(3,8,5,4) -155.5937 -DE/DX = 0.0 ! ! D19 D(3,8,6,4) 155.6519 -DE/DX = 0.0 ! ! D20 D(3,8,6,5) -103.8703 -DE/DX = 0.0 ! ! D21 D(4,8,6,5) 100.4778 -DE/DX = 0.0 ! ! D22 D(4,8,7,5) -120.0 -DE/DX = 0.0 ! ! D23 D(4,8,7,6) 120.0 -DE/DX = 0.0 ! ! D24 D(5,8,7,6) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.573900 -0.293463 -1.630610 2 1 0 -1.041096 -1.216306 -1.630610 3 1 0 -0.532804 1.509769 -1.630610 4 1 0 0.419946 -1.183940 1.880188 5 1 0 0.815350 0.955654 1.880188 6 1 0 -1.235295 0.228287 1.880188 7 13 0 0.000000 0.000000 -1.435297 8 15 0 0.000000 0.000000 1.192165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.773057 0.000000 3 H 2.773057 2.773057 0.000000 4 H 3.801350 3.802814 4.526533 0.000000 5 H 3.802814 4.526533 3.801350 2.175824 0.000000 6 H 4.526533 3.801350 3.802814 2.175824 2.175824 7 Al 1.612895 1.612895 1.612895 3.545491 3.545491 8 P 3.245203 3.245203 3.245203 1.432287 1.432287 6 7 8 6 H 0.000000 7 Al 3.545491 0.000000 8 P 1.432287 2.627462 0.000000 Stoichiometry AlH6P Framework group C3[C3(AlP),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.293463 1.573900 -1.629797 2 1 0 1.216306 -1.041096 -1.629797 3 1 0 -1.509769 -0.532804 -1.629797 4 1 0 1.183940 0.419946 1.881001 5 1 0 -0.955654 0.815350 1.881001 6 1 0 -0.228287 -1.235295 1.881001 7 13 0 0.000000 0.000000 -1.434483 8 15 0 0.000000 0.000000 1.192978 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3616347 4.0567716 4.0567716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.12417 -56.01244 -6.61789 -4.77836 -4.77836 Alpha occ. eigenvalues -- -4.77435 -4.11231 -2.66764 -2.66270 -2.66270 Alpha occ. eigenvalues -- -0.71151 -0.44487 -0.44487 -0.41971 -0.31755 Alpha occ. eigenvalues -- -0.27755 -0.27755 Alpha virt. eigenvalues -- -0.00706 0.00290 0.00290 0.06444 0.09270 Alpha virt. eigenvalues -- 0.09270 0.11127 0.16280 0.21828 0.21828 Alpha virt. eigenvalues -- 0.21958 0.26158 0.26518 0.26518 0.49605 Alpha virt. eigenvalues -- 0.85196 0.85837 0.85837 1.01531 1.01531 Alpha virt. eigenvalues -- 1.04775 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.865533 -0.011150 -0.011150 -0.000284 -0.000281 0.000179 2 H -0.011150 0.865533 -0.011150 -0.000281 0.000179 -0.000284 3 H -0.011150 -0.011150 0.865533 0.000179 -0.000284 -0.000281 4 H -0.000284 -0.000281 0.000179 0.704661 -0.026966 -0.026966 5 H -0.000281 0.000179 -0.000284 -0.026966 0.704661 -0.026966 6 H 0.000179 -0.000284 -0.000281 -0.026966 -0.026966 0.704661 7 Al 0.373421 0.373421 0.373421 -0.000220 -0.000220 -0.000220 8 P -0.014916 -0.014916 -0.014916 0.313444 0.313444 0.313444 7 8 1 H 0.373421 -0.014916 2 H 0.373421 -0.014916 3 H 0.373421 -0.014916 4 H -0.000220 0.313444 5 H -0.000220 0.313444 6 H -0.000220 0.313444 7 Al 11.399418 0.007103 8 P 0.007103 14.076433 Mulliken atomic charges: 1 1 H -0.201352 2 H -0.201352 3 H -0.201352 4 H 0.036433 5 H 0.036433 6 H 0.036433 7 Al 0.473877 8 P 0.020880 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.130179 8 P 0.130179 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 353.7553 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.5430 Tot= 4.5430 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3658 YY= -33.3658 ZZ= -29.1198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4153 YY= -1.4153 ZZ= 2.8306 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8443 YYY= -2.9898 ZZZ= 14.8187 XYY= -1.8443 XXY= 2.9898 XXZ= 12.4413 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.4413 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.8448 YYYY= -95.8448 ZZZZ= -389.2973 XXXY= 0.0000 XXXZ= -2.3703 YYYX= 0.0000 YYYZ= 3.8342 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.9483 XXZZ= -91.3152 YYZZ= -91.3152 XXYZ= -3.8342 YYXZ= 2.3703 ZZXY= 0.0000 N-N= 8.434159820178D+01 E-N=-1.565685265372D+03 KE= 5.858682549463D+02 1|1|UNPC-CH-LAPTOP-14|FOpt|RB3LYP|6-31G|Al1H6P1|SB807|07-Dec-2009|0||# opt b3lyp/6-31g geom=connectivity||Title Card Required||0,1|H,1.57390 00145,-0.2934627642,-1.6306100211|H,-1.0410962161,-1.2163060135,-1.630 6100211|H,-0.5328037984,1.5097687777,-1.6306100211|H,0.419945749,-1.18 39404588,1.8801875286|H,0.8153496394,0.9556539163,1.8801875286|H,-1.23 52953884,0.2282865425,1.8801875286|Al,0.,0.,-1.4352967095|P,0.,0.,1.19 21648661||Version=IA32W-G09RevA.02|State=1-A|HF=-587.3116765|RMSD=9.70 1e-010|RMSF=1.070e-005|Dipole=0.,0.,1.7873364|Quadrupole=-1.052252,-1. 052252,2.104504,0.,0.,0.|PG=C03 [C3(Al1P1),X(H6)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 19:10:43 2009.