Entering Link 1 = C:\G09W\l1.exe PID= 4408. 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 08-Nov-2010 ****************************************** %chk=D:\XXXX_MY_LOCAL_FILES_XXXX\Module 2\MiniProject\AlMe3_opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=6,7=101,11=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=6,7=101,11=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; -------------------------------- trimethyl aluminium optimisation -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.00107 -0.00133 0. C 1.92343 0.6139 0. H 2.10899 1.20236 -0.87462 H 2.10899 1.20236 0.87462 H 2.57099 -0.23753 0. C -0.43094 -1.97543 0. H -0.01419 -2.43135 -0.87445 H -0.01419 -2.43135 0.87445 H -1.4927 -2.11018 0. C -1.49112 1.36306 0. H -1.41345 1.97542 -0.8748 H -2.43569 0.86035 0. H -1.41345 1.97542 0.8748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0204 estimate D2E/DX2 ! ! R2 R(1,6) 2.0204 estimate D2E/DX2 ! ! R3 R(1,10) 2.0203 estimate D2E/DX2 ! ! R4 R(2,3) 1.0704 estimate D2E/DX2 ! ! R5 R(2,4) 1.0704 estimate D2E/DX2 ! ! R6 R(2,5) 1.0697 estimate D2E/DX2 ! ! R7 R(6,7) 1.0706 estimate D2E/DX2 ! ! R8 R(6,8) 1.0706 estimate D2E/DX2 ! ! R9 R(6,9) 1.0703 estimate D2E/DX2 ! ! R10 R(10,11) 1.0707 estimate D2E/DX2 ! ! R11 R(10,12) 1.07 estimate D2E/DX2 ! ! R12 R(10,13) 1.0707 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0131 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.7923 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.1946 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4228 estimate D2E/DX2 ! ! A5 A(1,2,4) 109.4228 estimate D2E/DX2 ! ! A6 A(1,2,5) 109.5262 estimate D2E/DX2 ! ! A7 A(3,2,4) 109.5958 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.4298 estimate D2E/DX2 ! ! A9 A(4,2,5) 109.4298 estimate D2E/DX2 ! ! A10 A(1,6,7) 109.4678 estimate D2E/DX2 ! ! A11 A(1,6,8) 109.4678 estimate D2E/DX2 ! ! A12 A(1,6,9) 109.5179 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.5268 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4235 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4235 estimate D2E/DX2 ! ! A16 A(1,10,11) 109.4362 estimate D2E/DX2 ! ! A17 A(1,10,12) 109.4984 estimate D2E/DX2 ! ! A18 A(1,10,13) 109.4362 estimate D2E/DX2 ! ! A19 A(11,10,12) 109.4356 estimate D2E/DX2 ! ! A20 A(11,10,13) 109.5853 estimate D2E/DX2 ! ! A21 A(12,10,13) 109.4356 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 119.9533 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -119.9533 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.0467 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 60.0467 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -60.0319 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 60.0319 estimate D2E/DX2 ! ! D9 D(2,1,6,9) 180.0 estimate D2E/DX2 ! ! D10 D(10,1,6,7) 119.9681 estimate D2E/DX2 ! ! D11 D(10,1,6,8) -119.9681 estimate D2E/DX2 ! ! D12 D(10,1,6,9) 0.0 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 60.0484 estimate D2E/DX2 ! ! D14 D(2,1,10,12) 180.0 estimate D2E/DX2 ! ! D15 D(2,1,10,13) -60.0484 estimate D2E/DX2 ! ! D16 D(6,1,10,11) -119.9516 estimate D2E/DX2 ! ! D17 D(6,1,10,12) 0.0 estimate D2E/DX2 ! ! D18 D(6,1,10,13) 119.9516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 61 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.001069 -0.001334 0.000000 2 6 0 1.923431 0.613901 0.000000 3 1 0 2.108990 1.202364 -0.874621 4 1 0 2.108990 1.202364 0.874621 5 1 0 2.570985 -0.237534 0.000000 6 6 0 -0.430941 -1.975427 0.000000 7 1 0 -0.014193 -2.431347 -0.874446 8 1 0 -0.014193 -2.431347 0.874446 9 1 0 -1.492703 -2.110183 0.000000 10 6 0 -1.491115 1.363056 0.000000 11 1 0 -1.413451 1.975423 -0.874802 12 1 0 -2.435686 0.860349 0.000000 13 1 0 -1.413451 1.975423 0.874802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 2.020449 0.000000 3 H 2.581899 1.070365 0.000000 4 H 2.581899 1.070365 1.749242 0.000000 5 H 2.582877 1.069704 1.746913 1.746913 0.000000 6 C 2.020354 3.499670 4.161077 4.161077 3.468693 7 H 2.582594 3.713837 4.208535 4.557521 3.501517 8 H 2.582594 3.713837 4.557521 4.208535 3.501517 9 H 2.583063 4.369280 4.970928 4.970928 4.474414 10 C 2.020347 3.495763 3.708308 3.708308 4.366068 11 H 2.582184 3.708612 3.606275 4.008204 4.640926 12 H 2.582607 4.366079 4.640692 4.640692 5.125632 13 H 2.582184 3.708612 4.008204 3.606275 4.640926 6 7 8 9 10 6 C 0.000000 7 H 1.070606 0.000000 8 H 1.070606 1.748891 0.000000 9 H 1.070279 1.747511 1.747511 0.000000 10 C 3.502776 4.164547 4.164547 3.473239 0.000000 11 H 4.164111 4.623587 4.943422 4.178964 1.070656 12 H 3.472842 4.178941 4.178941 3.116613 1.070013 13 H 4.164111 4.943422 4.623587 4.178964 1.070656 11 12 13 11 H 0.000000 12 H 1.747465 0.000000 13 H 1.749603 1.747465 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.001653 0.000000 2 6 0 1.082077 -1.704608 0.000000 3 1 0 0.847067 -2.275125 0.874621 4 1 0 0.847067 -2.275125 -0.874621 5 1 0 2.124967 -1.466600 0.000000 6 6 0 0.936172 1.792019 0.000000 7 1 0 1.548322 1.874574 0.874446 8 1 0 1.548322 1.874574 -0.874446 9 1 0 0.207922 2.576334 0.000000 10 6 0 -2.018283 -0.089638 0.000000 11 1 0 -2.351410 -0.609303 0.874802 12 1 0 -2.420644 0.901843 0.000000 13 1 0 -2.351410 -0.609303 -0.874802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7763196 4.7562068 2.4918273 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 149.0060983168 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') 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=19062460. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -362.197322490 A.U. after 11 cycles Convg = 0.4240D-08 -V/T = 2.0056 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.02012 -10.14055 -10.14035 -10.14016 -4.10619 Alpha occ. eigenvalues -- -2.66504 -2.65583 -2.65582 -0.67463 -0.66322 Alpha occ. eigenvalues -- -0.66310 -0.39302 -0.39068 -0.38857 -0.38556 Alpha occ. eigenvalues -- -0.38402 -0.37546 -0.35533 -0.25086 -0.25065 Alpha virt. eigenvalues -- -0.02199 0.02612 0.07605 0.07679 0.14217 Alpha virt. eigenvalues -- 0.14323 0.16527 0.17122 0.17635 0.19311 Alpha virt. eigenvalues -- 0.19880 0.22121 0.23871 0.26489 0.27447 Alpha virt. eigenvalues -- 0.35213 0.35966 0.44740 0.45157 0.52598 Alpha virt. eigenvalues -- 0.53681 0.55750 0.64500 0.66046 0.66962 Alpha virt. eigenvalues -- 0.68652 0.68803 0.70638 0.71685 0.81491 Alpha virt. eigenvalues -- 0.83525 0.89640 0.90105 0.91633 0.91876 Alpha virt. eigenvalues -- 0.92174 0.94263 1.00472 1.03094 1.05171 Alpha virt. eigenvalues -- 1.20754 1.22646 1.22930 1.43627 1.47781 Alpha virt. eigenvalues -- 1.49109 1.51183 1.55679 1.56237 1.90608 Alpha virt. eigenvalues -- 2.06286 2.06298 2.06320 2.08578 2.08711 Alpha virt. eigenvalues -- 2.11276 2.11873 2.13757 2.13803 2.14061 Alpha virt. eigenvalues -- 2.15489 2.27044 2.35498 2.36714 2.38032 Alpha virt. eigenvalues -- 2.40064 2.40659 2.42183 2.68261 2.68598 Alpha virt. eigenvalues -- 2.68961 2.87722 2.87852 2.88077 2.88553 Alpha virt. eigenvalues -- 2.88698 2.89076 3.25991 3.27483 3.28455 Alpha virt. eigenvalues -- 3.47790 3.48092 3.48445 3.48833 3.48961 Alpha virt. eigenvalues -- 3.50063 4.40618 4.41617 4.42237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.334079 0.387263 -0.022124 -0.022124 -0.024995 0.388482 2 C 0.387263 5.089874 0.379045 0.379045 0.376768 -0.014236 3 H -0.022124 0.379045 0.576989 -0.023648 -0.025137 0.000352 4 H -0.022124 0.379045 -0.023648 0.576989 -0.025137 0.000352 5 H -0.024995 0.376768 -0.025137 -0.025137 0.581603 -0.000711 6 C 0.388482 -0.014236 0.000352 0.000352 -0.000711 5.090488 7 H -0.021972 -0.000196 -0.000034 0.000011 -0.000116 0.378874 8 H -0.021972 -0.000196 0.000011 -0.000034 -0.000116 0.378874 9 H -0.025131 0.000463 -0.000003 -0.000003 0.000002 0.376402 10 C 0.387739 -0.014228 -0.000169 -0.000169 0.000431 -0.014678 11 H -0.021784 -0.000161 -0.000110 -0.000041 0.000004 0.000402 12 H -0.025487 0.000436 0.000003 0.000003 -0.000004 -0.000946 13 H -0.021784 -0.000161 -0.000041 -0.000110 0.000004 0.000402 7 8 9 10 11 12 1 Al -0.021972 -0.021972 -0.025131 0.387739 -0.021784 -0.025487 2 C -0.000196 -0.000196 0.000463 -0.014228 -0.000161 0.000436 3 H -0.000034 0.000011 -0.000003 -0.000169 -0.000110 0.000003 4 H 0.000011 -0.000034 -0.000003 -0.000169 -0.000041 0.000003 5 H -0.000116 -0.000116 0.000002 0.000431 0.000004 -0.000004 6 C 0.378874 0.378874 0.376402 -0.014678 0.000402 -0.000946 7 H 0.576354 -0.023515 -0.025288 0.000404 -0.000018 -0.000023 8 H -0.023515 0.576354 -0.025288 0.000404 0.000005 -0.000023 9 H -0.025288 -0.025288 0.583117 -0.000928 -0.000020 0.000160 10 C 0.000404 0.000404 -0.000928 5.090372 0.378944 0.376498 11 H -0.000018 0.000005 -0.000020 0.378944 0.576207 -0.025168 12 H -0.000023 -0.000023 0.000160 0.376498 -0.025168 0.583636 13 H 0.000005 -0.000018 -0.000020 0.378944 -0.023627 -0.025168 13 1 Al -0.021784 2 C -0.000161 3 H -0.000041 4 H -0.000110 5 H 0.000004 6 C 0.000402 7 H 0.000005 8 H -0.000018 9 H -0.000020 10 C 0.378944 11 H -0.023627 12 H -0.025168 13 H 0.576207 Mulliken atomic charges: 1 1 Al 0.709811 2 C -0.583716 3 H 0.114867 4 H 0.114867 5 H 0.117403 6 C -0.584058 7 H 0.115516 8 H 0.115516 9 H 0.116537 10 C -0.583562 11 H 0.115367 12 H 0.116084 13 H 0.115367 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.709811 2 C -0.236580 6 C -0.236488 10 C -0.236743 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 553.8822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0045 Y= -0.0150 Z= 0.0000 Tot= 0.0156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5652 YY= -36.5595 ZZ= -30.6590 XY= 0.0878 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9707 YY= -1.9649 ZZ= 3.9356 XY= 0.0878 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4196 YYY= -0.3546 ZZZ= 0.0000 XYY= -5.3955 XXY= 1.0819 XXZ= 0.0000 XZZ= 0.0387 YZZ= -0.9198 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.0510 YYYY= -383.6775 ZZZZ= -54.4407 XXXY= 0.2092 XXXZ= 0.0000 YYYX= -2.6473 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.4004 XXZZ= -68.2621 YYZZ= -67.8790 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.3658 N-N= 1.490060983168D+02 E-N=-1.152966722090D+03 KE= 3.601731875855D+02 Symmetry A' KE= 3.348749797150D+02 Symmetry A" KE= 2.529820787050D+01 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 13 0.000278032 0.000287104 0.000000000 2 6 -0.032636054 -0.013613544 0.000000000 3 1 0.005684855 0.011059635 -0.012530816 4 1 0.005684855 0.011059635 0.012530816 5 1 0.012893612 -0.011561367 0.000000000 6 6 0.004108558 0.034805265 0.000000000 7 1 0.006752566 -0.010335903 -0.012468581 8 1 0.006752566 -0.010335903 0.012468581 9 1 -0.015973697 -0.005290702 0.000000000 10 6 0.023826590 -0.025785578 0.000000000 11 1 -0.000552878 0.012355891 -0.012341002 12 1 -0.016266128 -0.005000425 0.000000000 13 1 -0.000552878 0.012355891 0.012341002 ------------------------------------------------------------------- Cartesian Forces: Max 0.034805265 RMS 0.012844021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017305005 RMS 0.007744528 Search for a local minimum. Step number 1 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.07606 Eigenvalues --- 0.07607 0.07609 0.07612 0.07612 0.07613 Eigenvalues --- 0.14324 0.14328 0.14328 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.37147 Eigenvalues --- 0.37147 0.37154 0.37154 0.37184 0.37184 Eigenvalues --- 0.37195 0.37228 0.37267 RFO step: Lambda=-9.68145776D-03 EMin= 8.94631129D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02023606 RMS(Int)= 0.00031645 Iteration 2 RMS(Cart)= 0.00027981 RMS(Int)= 0.00014116 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014116 ClnCor: largest displacement from symmetrization is 2.84D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81810 -0.00891 0.00000 -0.05823 -0.05823 3.75986 R2 3.81792 -0.00899 0.00000 -0.05877 -0.05877 3.75915 R3 3.81790 -0.00886 0.00000 -0.05794 -0.05794 3.75996 R4 2.02270 0.01731 0.00000 0.04536 0.04536 2.06806 R5 2.02270 0.01731 0.00000 0.04536 0.04536 2.06806 R6 2.02145 0.01701 0.00000 0.04448 0.04448 2.06593 R7 2.02315 0.01721 0.00000 0.04516 0.04516 2.06831 R8 2.02315 0.01721 0.00000 0.04516 0.04516 2.06831 R9 2.02253 0.01651 0.00000 0.04327 0.04327 2.06580 R10 2.02325 0.01711 0.00000 0.04489 0.04489 2.06814 R11 2.02203 0.01671 0.00000 0.04374 0.04374 2.06577 R12 2.02325 0.01711 0.00000 0.04489 0.04489 2.06814 A1 2.09462 -0.00017 0.00000 -0.00065 -0.00065 2.09397 A2 2.09077 -0.00050 0.00000 -0.00191 -0.00191 2.08885 A3 2.09779 0.00067 0.00000 0.00256 0.00256 2.10036 A4 1.90979 0.00300 0.00000 0.01628 0.01611 1.92590 A5 1.90979 0.00300 0.00000 0.01628 0.01611 1.92590 A6 1.91159 0.00380 0.00000 0.02519 0.02489 1.93648 A7 1.91281 -0.00420 0.00000 -0.03028 -0.03032 1.88249 A8 1.90991 -0.00280 0.00000 -0.01372 -0.01400 1.89591 A9 1.90991 -0.00280 0.00000 -0.01372 -0.01400 1.89591 A10 1.91057 0.00286 0.00000 0.01542 0.01526 1.92583 A11 1.91057 0.00286 0.00000 0.01542 0.01526 1.92583 A12 1.91145 0.00383 0.00000 0.02542 0.02513 1.93658 A13 1.91160 -0.00411 0.00000 -0.02995 -0.02999 1.88162 A14 1.90980 -0.00272 0.00000 -0.01317 -0.01344 1.89636 A15 1.90980 -0.00272 0.00000 -0.01317 -0.01344 1.89636 A16 1.91002 0.00304 0.00000 0.01652 0.01635 1.92637 A17 1.91111 0.00375 0.00000 0.02489 0.02459 1.93570 A18 1.91002 0.00304 0.00000 0.01652 0.01635 1.92637 A19 1.91001 -0.00278 0.00000 -0.01360 -0.01388 1.89613 A20 1.91262 -0.00426 0.00000 -0.03069 -0.03074 1.88188 A21 1.91001 -0.00278 0.00000 -0.01360 -0.01388 1.89613 D1 2.09358 0.00074 0.00000 0.00857 0.00866 2.10224 D2 -2.09358 -0.00074 0.00000 -0.00857 -0.00866 -2.10224 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.04801 0.00074 0.00000 0.00857 0.00866 -1.03935 D5 1.04801 -0.00074 0.00000 -0.00857 -0.00866 1.03935 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.04776 0.00076 0.00000 0.00889 0.00899 -1.03877 D8 1.04776 -0.00076 0.00000 -0.00889 -0.00899 1.03877 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.09384 0.00076 0.00000 0.00889 0.00899 2.10283 D11 -2.09384 -0.00076 0.00000 -0.00889 -0.00899 -2.10283 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.04804 -0.00074 0.00000 -0.00867 -0.00877 1.03927 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.04804 0.00074 0.00000 0.00867 0.00877 -1.03927 D16 -2.09355 -0.00074 0.00000 -0.00867 -0.00877 -2.10232 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.09355 0.00074 0.00000 0.00867 0.00877 2.10232 Item Value Threshold Converged? Maximum Force 0.017305 0.000450 NO RMS Force 0.007745 0.000300 NO Maximum Displacement 0.061510 0.001800 NO RMS Displacement 0.020151 0.001200 NO Predicted change in Energy=-5.018413D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.004543 -0.004623 0.000000 2 6 0 1.890882 0.600360 0.000000 3 1 0 2.095244 1.211439 -0.884567 4 1 0 2.095244 1.211439 0.884567 5 1 0 2.573745 -0.253384 0.000000 6 6 0 -0.427428 -1.948409 0.000000 7 1 0 0.000385 -2.430856 -0.884395 8 1 0 0.000385 -2.430856 0.884395 9 1 0 -1.508072 -2.113464 0.000000 10 6 0 -1.468784 1.342541 0.000000 11 1 0 -1.397088 1.983179 -0.884408 12 1 0 -2.447285 0.855163 0.000000 13 1 0 -1.397088 1.983179 0.884408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.989633 0.000000 3 H 2.582706 1.094368 0.000000 4 H 2.582706 1.094368 1.769134 0.000000 5 H 2.590261 1.093243 1.776831 1.776831 0.000000 6 C 1.989255 3.445400 4.138958 4.138958 3.446760 7 H 2.582399 3.680272 4.201755 4.558944 3.485072 8 H 2.582399 3.680272 4.558944 4.201755 3.485072 9 H 2.589944 4.349452 4.982101 4.982101 4.485659 10 C 1.989686 3.440667 3.674499 3.674499 4.346150 11 H 2.583160 3.674930 3.576586 3.990142 4.642403 12 H 2.589637 4.345644 4.641548 4.641548 5.141948 13 H 2.583160 3.674930 3.990142 3.576586 4.642403 6 7 8 9 10 6 C 0.000000 7 H 1.094501 0.000000 8 H 1.094501 1.768790 0.000000 9 H 1.093176 1.777171 1.777171 0.000000 10 C 3.451778 4.144772 4.144772 3.456228 0.000000 11 H 4.144853 4.629972 4.956340 4.192492 1.094411 12 H 3.455407 4.191797 4.191797 3.113659 1.093161 13 H 4.144853 4.956340 4.629972 4.192492 1.094411 11 12 13 11 H 0.000000 12 H 1.776939 0.000000 13 H 1.768815 1.776939 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.003779 0.000000 2 6 0 0.924501 -1.758021 0.000000 3 1 0 0.640841 -2.336571 0.884567 4 1 0 0.640841 -2.336571 -0.884567 5 1 0 2.010198 -1.629794 0.000000 6 6 0 1.064017 1.684554 0.000000 7 1 0 1.707391 1.727568 0.884395 8 1 0 1.707391 1.727568 -0.884395 9 1 0 0.410615 2.560966 0.000000 10 6 0 -1.988481 0.073024 0.000000 11 1 0 -2.387344 -0.433401 0.884408 12 1 0 -2.342809 1.107168 0.000000 13 1 0 -2.387344 -0.433401 -0.884408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8830240 4.8433042 2.5474987 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 149.6636571096 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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. 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=19062460. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -362.203055341 A.U. after 10 cycles Convg = 0.4763D-08 -V/T = 2.0062 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 13 0.000090031 0.000122782 0.000000000 2 6 -0.009587857 -0.004981943 0.000000000 3 1 0.002205010 0.001527781 -0.000176935 4 1 0.002205010 0.001527781 0.000176935 5 1 0.002595475 0.000887129 0.000000000 6 6 0.000365309 0.010733034 0.000000000 7 1 0.000269293 -0.002633685 -0.000188036 8 1 0.000269293 -0.002633685 0.000188036 9 1 -0.000472450 -0.002699908 0.000000000 10 6 0.006789674 -0.008405977 0.000000000 11 1 -0.001380474 0.002332411 -0.000184170 12 1 -0.001967840 0.001891872 0.000000000 13 1 -0.001380474 0.002332411 0.000184170 ------------------------------------------------------------------- Cartesian Forces: Max 0.010733034 RMS 0.003260691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003008044 RMS 0.001677626 Search for a local minimum. Step number 2 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.73D-03 DEPred=-5.02D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7243D-01 Trust test= 1.14D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.07321 Eigenvalues --- 0.07340 0.07342 0.07345 0.07453 0.07457 Eigenvalues --- 0.11857 0.14326 0.14328 0.15223 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.24981 0.25000 0.37144 Eigenvalues --- 0.37147 0.37152 0.37154 0.37177 0.37184 Eigenvalues --- 0.37213 0.37254 0.40308 RFO step: Lambda=-7.86648749D-04 EMin= 8.94631129D-03 Quartic linear search produced a step of 0.25200. Iteration 1 RMS(Cart)= 0.01221906 RMS(Int)= 0.00028967 Iteration 2 RMS(Cart)= 0.00025620 RMS(Int)= 0.00016962 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016962 ClnCor: largest displacement from symmetrization is 5.48D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75986 -0.00278 -0.01467 -0.01385 -0.02853 3.73133 R2 3.75915 -0.00279 -0.01481 -0.01391 -0.02872 3.73043 R3 3.75996 -0.00277 -0.01460 -0.01383 -0.02843 3.73153 R4 2.06806 0.00141 0.01143 -0.00330 0.00813 2.07619 R5 2.06806 0.00141 0.01143 -0.00330 0.00813 2.07619 R6 2.06593 0.00093 0.01121 -0.00475 0.00646 2.07239 R7 2.06831 0.00142 0.01138 -0.00322 0.00816 2.07646 R8 2.06831 0.00142 0.01138 -0.00322 0.00816 2.07646 R9 2.06580 0.00088 0.01090 -0.00471 0.00620 2.07200 R10 2.06814 0.00142 0.01131 -0.00315 0.00816 2.07630 R11 2.06577 0.00092 0.01102 -0.00466 0.00636 2.07213 R12 2.06814 0.00142 0.01131 -0.00315 0.00816 2.07630 A1 2.09397 -0.00011 -0.00016 -0.00042 -0.00059 2.09339 A2 2.08885 -0.00071 -0.00048 -0.00318 -0.00366 2.08519 A3 2.10036 0.00081 0.00065 0.00360 0.00425 2.10461 A4 1.92590 0.00201 0.00406 0.01173 0.01558 1.94148 A5 1.92590 0.00201 0.00406 0.01173 0.01558 1.94148 A6 1.93648 0.00294 0.00627 0.02078 0.02669 1.96318 A7 1.88249 -0.00268 -0.00764 -0.01991 -0.02760 1.85489 A8 1.89591 -0.00228 -0.00353 -0.01310 -0.01696 1.87895 A9 1.89591 -0.00228 -0.00353 -0.01310 -0.01696 1.87895 A10 1.92583 0.00193 0.00384 0.01118 0.01482 1.94065 A11 1.92583 0.00193 0.00384 0.01118 0.01482 1.94065 A12 1.93658 0.00301 0.00633 0.02140 0.02737 1.96396 A13 1.88162 -0.00265 -0.00756 -0.02000 -0.02760 1.85402 A14 1.89636 -0.00225 -0.00339 -0.01282 -0.01654 1.87982 A15 1.89636 -0.00225 -0.00339 -0.01282 -0.01654 1.87982 A16 1.92637 0.00204 0.00412 0.01195 0.01586 1.94223 A17 1.93570 0.00292 0.00620 0.02062 0.02646 1.96215 A18 1.92637 0.00204 0.00412 0.01195 0.01586 1.94223 A19 1.89613 -0.00229 -0.00350 -0.01323 -0.01706 1.87906 A20 1.88188 -0.00271 -0.00775 -0.01994 -0.02774 1.85414 A21 1.89613 -0.00229 -0.00350 -0.01323 -0.01706 1.87906 D1 2.10224 0.00039 0.00218 0.00493 0.00723 2.10947 D2 -2.10224 -0.00039 -0.00218 -0.00493 -0.00723 -2.10947 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.03935 0.00039 0.00218 0.00493 0.00723 -1.03212 D5 1.03935 -0.00039 -0.00218 -0.00493 -0.00723 1.03212 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.03877 0.00042 0.00226 0.00535 0.00773 -1.03104 D8 1.03877 -0.00042 -0.00226 -0.00535 -0.00773 1.03104 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.10283 0.00042 0.00226 0.00535 0.00773 2.11055 D11 -2.10283 -0.00042 -0.00226 -0.00535 -0.00773 -2.11055 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.03927 -0.00039 -0.00221 -0.00481 -0.00713 1.03215 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.03927 0.00039 0.00221 0.00481 0.00713 -1.03215 D16 -2.10232 -0.00039 -0.00221 -0.00481 -0.00713 -2.10945 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.10232 0.00039 0.00221 0.00481 0.00713 2.10945 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.038278 0.001800 NO RMS Displacement 0.012254 0.001200 NO Predicted change in Energy=-6.048609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.008691 -0.008577 0.000000 2 6 0 1.872283 0.592033 0.000000 3 1 0 2.091621 1.213539 -0.879035 4 1 0 2.091621 1.213539 0.879035 5 1 0 2.579995 -0.245710 0.000000 6 6 0 -0.426989 -1.937807 0.000000 7 1 0 0.003416 -2.437555 -0.878866 8 1 0 0.003416 -2.437555 0.878866 9 1 0 -1.505800 -2.133720 0.000000 10 6 0 -1.457108 1.333544 0.000000 11 1 0 -1.392663 1.989825 -0.878837 12 1 0 -2.452844 0.874329 0.000000 13 1 0 -1.392663 1.989825 0.878837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.974537 0.000000 3 H 2.584102 1.098672 0.000000 4 H 2.584102 1.098672 1.758070 0.000000 5 H 2.599524 1.096663 1.772179 1.772179 0.000000 6 C 1.974057 3.418588 4.128811 4.128811 3.450383 7 H 2.583115 3.666535 4.206078 4.558651 3.495046 8 H 2.583115 3.666535 4.558651 4.206078 3.495046 9 H 2.599532 4.340643 4.991822 4.991822 4.500922 10 C 1.974639 3.410965 3.657948 3.657948 4.335002 11 H 2.584829 3.658695 3.569714 3.979066 4.642411 12 H 2.598732 4.334330 4.641113 4.641113 5.155963 13 H 2.584829 3.658695 3.979066 3.569714 4.642411 6 7 8 9 10 6 C 0.000000 7 H 1.098818 0.000000 8 H 1.098818 1.757731 0.000000 9 H 1.096456 1.772696 1.772696 0.000000 10 C 3.429706 4.138445 4.138445 3.467606 0.000000 11 H 4.138982 4.642276 4.963894 4.217674 1.098732 12 H 3.465862 4.215945 4.215945 3.153609 1.096526 13 H 4.138982 4.963894 4.642276 4.217674 1.098732 11 12 13 11 H 0.000000 12 H 1.772193 0.000000 13 H 1.757673 1.772193 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.006623 0.000000 2 6 0 0.881101 -1.760425 0.000000 3 1 0 0.588564 -2.351019 0.879035 4 1 0 0.588564 -2.351019 -0.879035 5 1 0 1.975065 -1.683539 0.000000 6 6 0 1.091151 1.651704 0.000000 7 1 0 1.749481 1.691674 0.878866 8 1 0 1.749481 1.691674 -0.878866 9 1 0 0.479321 2.561582 0.000000 10 6 0 -1.971986 0.108954 0.000000 11 1 0 -2.397456 -0.394864 0.878837 12 1 0 -2.337159 1.142888 0.000000 13 1 0 -2.397456 -0.394864 -0.878837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9462166 4.8764581 2.5723095 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1680010447 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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. 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=19062460. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -362.203777621 A.U. after 10 cycles Convg = 0.3964D-08 -V/T = 2.0062 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 13 -0.000158517 -0.000069773 0.000000000 2 6 -0.000627740 -0.000777700 0.000000000 3 1 0.000358737 -0.000241848 0.000691283 4 1 0.000358737 -0.000241848 -0.000691283 5 1 0.000119627 0.001270904 0.000000000 6 6 -0.000377627 0.000920911 0.000000000 7 1 -0.000352857 -0.000168615 0.000685887 8 1 -0.000352857 -0.000168615 -0.000685887 9 1 0.001008401 -0.000754501 0.000000000 10 6 0.000439062 -0.000795963 0.000000000 11 1 -0.000423099 -0.000065283 0.000681214 12 1 0.000431233 0.001157615 0.000000000 13 1 -0.000423099 -0.000065283 -0.000681214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001270904 RMS 0.000542054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001143197 RMS 0.000530924 Search for a local minimum. Step number 3 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.22D-04 DEPred=-6.05D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1801D-01 Trust test= 1.19D+00 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.06752 Eigenvalues --- 0.07061 0.07066 0.07070 0.07292 0.07302 Eigenvalues --- 0.10114 0.14326 0.14328 0.15052 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16108 0.24956 0.25000 0.37141 Eigenvalues --- 0.37147 0.37151 0.37154 0.37176 0.37184 Eigenvalues --- 0.37213 0.37254 0.43998 RFO step: Lambda=-5.16762747D-05 EMin= 8.94631129D-03 Quartic linear search produced a step of 0.18516. Iteration 1 RMS(Cart)= 0.00670001 RMS(Int)= 0.00005106 Iteration 2 RMS(Cart)= 0.00003735 RMS(Int)= 0.00003608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003608 ClnCor: largest displacement from symmetrization is 3.56D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73133 0.00020 -0.00528 0.00425 -0.00103 3.73030 R2 3.73043 0.00018 -0.00532 0.00411 -0.00121 3.72922 R3 3.73153 0.00014 -0.00527 0.00374 -0.00153 3.73000 R4 2.07619 -0.00062 0.00151 -0.00183 -0.00033 2.07586 R5 2.07619 -0.00062 0.00151 -0.00183 -0.00033 2.07586 R6 2.07239 -0.00089 0.00120 -0.00245 -0.00125 2.07114 R7 2.07646 -0.00061 0.00151 -0.00182 -0.00031 2.07616 R8 2.07646 -0.00061 0.00151 -0.00182 -0.00031 2.07616 R9 2.07200 -0.00086 0.00115 -0.00233 -0.00119 2.07082 R10 2.07630 -0.00061 0.00151 -0.00182 -0.00031 2.07599 R11 2.07213 -0.00088 0.00118 -0.00240 -0.00122 2.07091 R12 2.07630 -0.00061 0.00151 -0.00182 -0.00031 2.07599 A1 2.09339 -0.00006 -0.00011 -0.00022 -0.00033 2.09306 A2 2.08519 -0.00070 -0.00068 -0.00272 -0.00340 2.08179 A3 2.10461 0.00077 0.00079 0.00294 0.00373 2.10834 A4 1.94148 0.00039 0.00288 0.00060 0.00344 1.94491 A5 1.94148 0.00039 0.00288 0.00060 0.00344 1.94491 A6 1.96318 0.00110 0.00494 0.00513 0.00999 1.97317 A7 1.85489 -0.00058 -0.00511 -0.00199 -0.00711 1.84777 A8 1.87895 -0.00073 -0.00314 -0.00245 -0.00566 1.87329 A9 1.87895 -0.00073 -0.00314 -0.00245 -0.00566 1.87329 A10 1.94065 0.00034 0.00274 0.00027 0.00297 1.94362 A11 1.94065 0.00034 0.00274 0.00027 0.00297 1.94362 A12 1.96396 0.00114 0.00507 0.00547 0.01046 1.97442 A13 1.85402 -0.00056 -0.00511 -0.00209 -0.00721 1.84681 A14 1.87982 -0.00071 -0.00306 -0.00224 -0.00537 1.87445 A15 1.87982 -0.00071 -0.00306 -0.00224 -0.00537 1.87445 A16 1.94223 0.00040 0.00294 0.00062 0.00351 1.94574 A17 1.96215 0.00104 0.00490 0.00469 0.00951 1.97167 A18 1.94223 0.00040 0.00294 0.00062 0.00351 1.94574 A19 1.87906 -0.00070 -0.00316 -0.00230 -0.00553 1.87354 A20 1.85414 -0.00058 -0.00514 -0.00186 -0.00700 1.84714 A21 1.87906 -0.00070 -0.00316 -0.00230 -0.00553 1.87354 D1 2.10947 0.00011 0.00134 0.00086 0.00222 2.11170 D2 -2.10947 -0.00011 -0.00134 -0.00086 -0.00222 -2.11170 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.03212 0.00011 0.00134 0.00086 0.00222 -1.02990 D5 1.03212 -0.00011 -0.00134 -0.00086 -0.00222 1.02990 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.03104 0.00013 0.00143 0.00114 0.00259 -1.02845 D8 1.03104 -0.00013 -0.00143 -0.00114 -0.00259 1.02845 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11055 0.00013 0.00143 0.00114 0.00259 2.11315 D11 -2.11055 -0.00013 -0.00143 -0.00114 -0.00259 -2.11315 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.03215 -0.00010 -0.00132 -0.00076 -0.00211 1.03004 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.03215 0.00010 0.00132 0.00076 0.00211 -1.03004 D16 -2.10945 -0.00010 -0.00132 -0.00076 -0.00211 -2.11155 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.10945 0.00010 0.00132 0.00076 0.00211 2.11155 Item Value Threshold Converged? Maximum Force 0.001143 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.027190 0.001800 NO RMS Displacement 0.006701 0.001200 NO Predicted change in Energy=-4.467887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.011444 -0.011048 0.000000 2 6 0 1.868649 0.590525 0.000000 3 1 0 2.090551 1.214323 -0.876548 4 1 0 2.090551 1.214323 0.876548 5 1 0 2.584763 -0.239174 0.000000 6 6 0 -0.427813 -1.940040 0.000000 7 1 0 0.003980 -2.442635 -0.876354 8 1 0 0.003980 -2.442635 0.876354 9 1 0 -1.503706 -2.148108 0.000000 10 6 0 -1.455506 1.334573 0.000000 11 1 0 -1.391092 1.993844 -0.876392 12 1 0 -2.456229 0.887915 0.000000 13 1 0 -1.391092 1.993844 0.876392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.973991 0.000000 3 H 2.586166 1.098500 0.000000 4 H 2.586166 1.098500 1.753096 0.000000 5 H 2.606211 1.096002 1.767834 1.767834 0.000000 6 C 1.973416 3.417235 4.130436 4.130436 3.459560 7 H 2.584734 3.666749 4.210359 4.560678 3.504808 8 H 2.584734 3.666749 4.560678 4.210359 3.504808 9 H 2.606506 4.344294 4.999297 4.999297 4.512163 10 C 1.973832 3.406408 3.654766 3.654766 4.335949 11 H 2.586713 3.655582 3.567841 3.975209 4.643475 12 H 2.604824 4.335090 4.641991 4.641991 5.165456 13 H 2.586713 3.655582 3.975209 3.567841 4.643475 6 7 8 9 10 6 C 0.000000 7 H 1.098655 0.000000 8 H 1.098655 1.752707 0.000000 9 H 1.095828 1.768576 1.768576 0.000000 10 C 3.432090 4.143115 4.143115 3.483015 0.000000 11 H 4.143840 4.650653 4.969979 4.235152 1.098567 12 H 3.480201 4.232398 4.232398 3.181940 1.095879 13 H 4.143840 4.969979 4.650653 4.235152 1.098567 11 12 13 11 H 0.000000 12 H 1.767953 0.000000 13 H 1.752784 1.767953 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.008718 0.000000 2 6 0 0.859881 -1.768145 0.000000 3 1 0 0.560830 -2.358852 0.876548 4 1 0 0.560830 -2.358852 -0.876548 5 1 0 1.954603 -1.715191 0.000000 6 6 0 1.110728 1.639870 0.000000 7 1 0 1.772485 1.673395 0.876354 8 1 0 1.772485 1.673395 -0.876354 9 1 0 0.519981 2.562831 0.000000 10 6 0 -1.970246 0.127638 0.000000 11 1 0 -2.403540 -0.373405 0.876392 12 1 0 -2.336311 1.160569 0.000000 13 1 0 -2.403540 -0.373405 -0.876392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9569434 4.8642412 2.5711074 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1597484795 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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. 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=19062460. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -362.203829965 A.U. after 9 cycles Convg = 0.5146D-08 -V/T = 2.0062 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 13 -0.000202481 -0.000170408 0.000000000 2 6 0.000312266 -0.000023995 0.000000000 3 1 -0.000082755 -0.000182695 0.000229393 4 1 -0.000082755 -0.000182695 -0.000229393 5 1 -0.000085666 0.000418128 0.000000000 6 6 -0.000169700 -0.000259860 0.000000000 7 1 -0.000101962 0.000181093 0.000225597 8 1 -0.000101962 0.000181093 -0.000225597 9 1 0.000396011 -0.000145003 0.000000000 10 6 -0.000143267 0.000279457 0.000000000 11 1 0.000004482 -0.000209298 0.000227903 12 1 0.000253309 0.000323481 0.000000000 13 1 0.000004482 -0.000209298 -0.000227903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418128 RMS 0.000193304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000644468 RMS 0.000207896 Search for a local minimum. Step number 4 out of a maximum of 61 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= -5.23D-05 DEPred=-4.47D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 2.83D-02 DXNew= 8.4853D-01 8.4850D-02 Trust test= 1.17D+00 RLast= 2.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.06141 Eigenvalues --- 0.06968 0.06975 0.06982 0.07254 0.07267 Eigenvalues --- 0.09970 0.14325 0.14328 0.14620 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16667 0.24939 0.25000 0.37145 Eigenvalues --- 0.37147 0.37150 0.37154 0.37175 0.37184 Eigenvalues --- 0.37214 0.37254 0.38946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.77761552D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24379 -0.24379 Iteration 1 RMS(Cart)= 0.00393763 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 4.20D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73030 0.00007 -0.00025 0.00024 -0.00001 3.73029 R2 3.72922 0.00004 -0.00030 0.00001 -0.00028 3.72893 R3 3.73000 0.00004 -0.00037 0.00008 -0.00029 3.72971 R4 2.07586 -0.00030 -0.00008 -0.00063 -0.00070 2.07516 R5 2.07586 -0.00030 -0.00008 -0.00063 -0.00070 2.07516 R6 2.07114 -0.00037 -0.00030 -0.00071 -0.00102 2.07013 R7 2.07616 -0.00030 -0.00007 -0.00063 -0.00070 2.07545 R8 2.07616 -0.00030 -0.00007 -0.00063 -0.00070 2.07545 R9 2.07082 -0.00036 -0.00029 -0.00070 -0.00098 2.06983 R10 2.07599 -0.00031 -0.00008 -0.00065 -0.00072 2.07527 R11 2.07091 -0.00036 -0.00030 -0.00068 -0.00098 2.06993 R12 2.07599 -0.00031 -0.00008 -0.00065 -0.00072 2.07527 A1 2.09306 -0.00005 -0.00008 -0.00021 -0.00029 2.09277 A2 2.08179 -0.00059 -0.00083 -0.00232 -0.00315 2.07865 A3 2.10834 0.00064 0.00091 0.00253 0.00344 2.11177 A4 1.94491 -0.00009 0.00084 -0.00124 -0.00040 1.94451 A5 1.94491 -0.00009 0.00084 -0.00124 -0.00040 1.94451 A6 1.97317 0.00033 0.00244 0.00132 0.00375 1.97692 A7 1.84777 0.00003 -0.00173 0.00064 -0.00110 1.84668 A8 1.87329 -0.00010 -0.00138 0.00028 -0.00110 1.87218 A9 1.87329 -0.00010 -0.00138 0.00028 -0.00110 1.87218 A10 1.94362 -0.00013 0.00072 -0.00145 -0.00073 1.94289 A11 1.94362 -0.00013 0.00072 -0.00145 -0.00073 1.94289 A12 1.97442 0.00036 0.00255 0.00154 0.00408 1.97850 A13 1.84681 0.00005 -0.00176 0.00067 -0.00109 1.84572 A14 1.87445 -0.00009 -0.00131 0.00037 -0.00094 1.87351 A15 1.87445 -0.00009 -0.00131 0.00037 -0.00094 1.87351 A16 1.94574 -0.00010 0.00086 -0.00127 -0.00042 1.94532 A17 1.97167 0.00030 0.00232 0.00118 0.00350 1.97516 A18 1.94574 -0.00010 0.00086 -0.00127 -0.00042 1.94532 A19 1.87354 -0.00008 -0.00135 0.00034 -0.00102 1.87252 A20 1.84714 0.00004 -0.00171 0.00076 -0.00094 1.84620 A21 1.87354 -0.00008 -0.00135 0.00034 -0.00102 1.87252 D1 2.11170 0.00004 0.00054 0.00041 0.00095 2.11265 D2 -2.11170 -0.00004 -0.00054 -0.00041 -0.00095 -2.11265 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.02990 0.00004 0.00054 0.00041 0.00095 -1.02894 D5 1.02990 -0.00004 -0.00054 -0.00041 -0.00095 1.02894 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.02845 0.00005 0.00063 0.00052 0.00116 -1.02729 D8 1.02845 -0.00005 -0.00063 -0.00052 -0.00116 1.02729 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11315 0.00005 0.00063 0.00052 0.00116 2.11430 D11 -2.11315 -0.00005 -0.00063 -0.00052 -0.00116 -2.11430 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.03004 -0.00004 -0.00051 -0.00035 -0.00087 1.02917 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.03004 0.00004 0.00051 0.00035 0.00087 -1.02917 D16 -2.11155 -0.00004 -0.00051 -0.00035 -0.00087 -2.11242 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.11155 0.00004 0.00051 0.00035 0.00087 2.11242 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.014408 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-5.750244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.013624 -0.013027 0.000000 2 6 0 1.866030 0.589892 0.000000 3 1 0 2.086738 1.214385 -0.875887 4 1 0 2.086738 1.214385 0.875887 5 1 0 2.585491 -0.236195 0.000000 6 6 0 -0.428013 -1.942291 0.000000 7 1 0 0.005434 -2.443795 -0.875696 8 1 0 0.005434 -2.443795 0.875696 9 1 0 -1.502322 -2.155733 0.000000 10 6 0 -1.454301 1.335994 0.000000 11 1 0 -1.387416 1.995202 -0.875774 12 1 0 -2.457178 0.895483 0.000000 13 1 0 -1.387416 1.995202 0.875774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.973984 0.000000 3 H 2.585584 1.098127 0.000000 4 H 2.585584 1.098127 1.751775 0.000000 5 H 2.608679 1.095465 1.766384 1.766384 0.000000 6 C 1.973265 3.416809 4.129861 4.129861 3.462943 7 H 2.583764 3.664957 4.208813 4.558744 3.506713 8 H 2.583764 3.664957 4.558744 4.208813 3.506713 9 H 2.609101 4.345601 5.000623 5.000623 4.516065 10 C 1.973679 3.403126 3.649785 3.649785 4.334939 11 H 2.585976 3.650588 3.560818 3.968343 4.640054 12 H 2.606980 4.333995 4.638540 4.638540 5.168095 13 H 2.585976 3.650588 3.968343 3.560818 4.640054 6 7 8 9 10 6 C 0.000000 7 H 1.098283 0.000000 8 H 1.098283 1.751391 0.000000 9 H 1.095307 1.767245 1.767245 0.000000 10 C 3.435174 4.145416 4.145416 3.492057 0.000000 11 H 4.146238 4.652390 4.971154 4.243872 1.098184 12 H 3.488620 4.240529 4.240529 3.197134 1.095360 13 H 4.146238 4.971154 4.652390 4.243872 1.098184 11 12 13 11 H 0.000000 12 H 1.766566 0.000000 13 H 1.751548 1.766566 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.010507 0.000000 2 6 0 0.851565 -1.770349 0.000000 3 1 0 0.548856 -2.359477 0.875887 4 1 0 0.548856 -2.359477 -0.875887 5 1 0 1.946157 -1.726639 0.000000 6 6 0 1.118728 1.635999 0.000000 7 1 0 1.780956 1.664953 0.875696 8 1 0 1.780956 1.664953 -0.875696 9 1 0 0.536632 2.563825 0.000000 10 6 0 -1.969910 0.132424 0.000000 11 1 0 -2.403440 -0.368655 0.875774 12 1 0 -2.337834 1.164143 0.000000 13 1 0 -2.403440 -0.368655 -0.875774 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9673821 4.8546613 2.5710491 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1717659034 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') 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=19062460. SCF Done: E(RB3LYP) = -362.203837538 A.U. after 8 cycles Convg = 0.1208D-08 -V/T = 2.0061 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 13 -0.000181199 -0.000170202 0.000000000 2 6 0.000228550 0.000053188 0.000000000 3 1 -0.000100493 -0.000023156 -0.000019124 4 1 -0.000100493 -0.000023156 0.000019124 5 1 -0.000003361 0.000030773 0.000000000 6 6 -0.000057969 -0.000228832 0.000000000 7 1 0.000035553 0.000115087 -0.000021670 8 1 0.000035553 0.000115087 0.000021670 9 1 0.000035132 -0.000016711 0.000000000 10 6 -0.000087466 0.000266235 0.000000000 11 1 0.000091016 -0.000075099 -0.000019570 12 1 0.000014162 0.000031885 0.000000000 13 1 0.000091016 -0.000075099 0.000019570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266235 RMS 0.000092734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000488844 RMS 0.000114731 Search for a local minimum. Step number 5 out of a maximum of 61 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 5 DE= -7.57D-06 DEPred=-5.75D-06 R= 1.32D+00 SS= 1.41D+00 RLast= 9.71D-03 DXNew= 8.4853D-01 2.9117D-02 Trust test= 1.32D+00 RLast= 9.71D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.04774 Eigenvalues --- 0.06940 0.06948 0.06958 0.07258 0.07272 Eigenvalues --- 0.09898 0.12425 0.14328 0.14331 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16647 0.21007 0.25000 0.37143 Eigenvalues --- 0.37147 0.37151 0.37154 0.37175 0.37184 Eigenvalues --- 0.37214 0.37254 0.46935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.97221391D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17698 -1.39256 0.21558 Iteration 1 RMS(Cart)= 0.00530590 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00001382 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 ClnCor: largest displacement from symmetrization is 5.82D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73029 0.00003 0.00021 0.00020 0.00041 3.73070 R2 3.72893 0.00000 -0.00007 -0.00002 -0.00010 3.72883 R3 3.72971 0.00002 -0.00001 0.00013 0.00012 3.72984 R4 2.07516 -0.00002 -0.00076 0.00044 -0.00032 2.07484 R5 2.07516 -0.00002 -0.00076 0.00044 -0.00032 2.07484 R6 2.07013 -0.00003 -0.00093 0.00040 -0.00053 2.06960 R7 2.07545 -0.00002 -0.00076 0.00042 -0.00034 2.07512 R8 2.07545 -0.00002 -0.00076 0.00042 -0.00034 2.07512 R9 2.06983 -0.00003 -0.00090 0.00036 -0.00055 2.06928 R10 2.07527 -0.00002 -0.00078 0.00042 -0.00037 2.07490 R11 2.06993 -0.00002 -0.00089 0.00039 -0.00050 2.06943 R12 2.07527 -0.00002 -0.00078 0.00042 -0.00037 2.07490 A1 2.09277 -0.00004 -0.00027 -0.00019 -0.00046 2.09231 A2 2.07865 -0.00044 -0.00297 -0.00171 -0.00468 2.07397 A3 2.11177 0.00049 0.00324 0.00189 0.00514 2.11691 A4 1.94451 -0.00014 -0.00121 -0.00044 -0.00165 1.94286 A5 1.94451 -0.00014 -0.00121 -0.00044 -0.00165 1.94286 A6 1.97692 0.00009 0.00226 0.00086 0.00312 1.98005 A7 1.84668 0.00010 0.00024 -0.00027 -0.00003 1.84664 A8 1.87218 0.00005 -0.00008 0.00013 0.00005 1.87224 A9 1.87218 0.00005 -0.00008 0.00013 0.00005 1.87224 A10 1.94289 -0.00016 -0.00150 -0.00059 -0.00209 1.94080 A11 1.94289 -0.00016 -0.00150 -0.00059 -0.00209 1.94080 A12 1.97850 0.00011 0.00255 0.00097 0.00353 1.98202 A13 1.84572 0.00012 0.00027 -0.00018 0.00008 1.84581 A14 1.87351 0.00005 0.00005 0.00018 0.00024 1.87375 A15 1.87351 0.00005 0.00005 0.00018 0.00024 1.87375 A16 1.94532 -0.00015 -0.00125 -0.00059 -0.00184 1.94348 A17 1.97516 0.00010 0.00206 0.00108 0.00315 1.97831 A18 1.94532 -0.00015 -0.00125 -0.00059 -0.00184 1.94348 A19 1.87252 0.00005 -0.00001 0.00013 0.00013 1.87265 A20 1.84620 0.00012 0.00040 -0.00018 0.00022 1.84641 A21 1.87252 0.00005 -0.00001 0.00013 0.00013 1.87265 D1 2.11265 0.00002 0.00064 0.00045 0.00109 2.11374 D2 -2.11265 -0.00002 -0.00064 -0.00045 -0.00109 -2.11374 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.02894 0.00002 0.00064 0.00045 0.00109 -1.02785 D5 1.02894 -0.00002 -0.00064 -0.00045 -0.00109 1.02785 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.02729 0.00003 0.00080 0.00050 0.00129 -1.02600 D8 1.02729 -0.00003 -0.00080 -0.00050 -0.00129 1.02600 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11430 0.00003 0.00080 0.00050 0.00129 2.11559 D11 -2.11430 -0.00003 -0.00080 -0.00050 -0.00129 -2.11559 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.02917 -0.00002 -0.00057 -0.00050 -0.00106 1.02811 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.02917 0.00002 0.00057 0.00050 0.00106 -1.02811 D16 -2.11242 -0.00002 -0.00057 -0.00050 -0.00106 -2.11348 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.11242 0.00002 0.00057 0.00050 0.00106 2.11348 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.017126 0.001800 NO RMS Displacement 0.005305 0.001200 NO Predicted change in Energy=-2.910049D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.016741 -0.015875 0.000000 2 6 0 1.862421 0.589283 0.000000 3 1 0 2.080372 1.214651 -0.875740 4 1 0 2.080372 1.214651 0.875740 5 1 0 2.585227 -0.233507 0.000000 6 6 0 -0.428002 -1.945755 0.000000 7 1 0 0.008157 -2.444710 -0.875581 8 1 0 0.008157 -2.444710 0.875581 9 1 0 -1.500916 -2.164659 0.000000 10 6 0 -1.452707 1.338255 0.000000 11 1 0 -1.381244 1.996769 -0.875691 12 1 0 -2.458257 0.904546 0.000000 13 1 0 -1.381244 1.996769 0.875691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.974200 0.000000 3 H 2.584375 1.097956 0.000000 4 H 2.584375 1.097956 1.751479 0.000000 5 H 2.611053 1.095186 1.766058 1.766058 0.000000 6 C 1.973214 3.416499 4.128805 4.128805 3.465739 7 H 2.581957 3.661974 4.205353 4.555449 3.506758 8 H 2.581957 3.661974 4.555449 4.205353 3.506758 9 H 2.611522 4.346980 5.001228 5.001228 4.519504 10 C 1.973744 3.398681 3.642094 3.642094 4.333053 11 H 2.584461 3.642694 3.548872 3.957525 4.633990 12 H 2.609248 4.332165 4.632735 4.632735 5.170290 13 H 2.584461 3.642694 3.957525 3.548872 4.633990 6 7 8 9 10 6 C 0.000000 7 H 1.098104 0.000000 8 H 1.098104 1.751161 0.000000 9 H 1.095017 1.767024 1.767024 0.000000 10 C 3.440166 4.148685 4.148685 3.503245 0.000000 11 H 4.149578 4.653727 4.972336 4.254249 1.097990 12 H 3.499450 4.250571 4.250571 3.215045 1.095095 13 H 4.149578 4.972336 4.653727 4.254249 1.097990 11 12 13 11 H 0.000000 12 H 1.766279 0.000000 13 H 1.751381 1.766279 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.013124 0.000000 2 6 0 0.844141 -1.771503 0.000000 3 1 0 0.537106 -2.358288 0.875740 4 1 0 0.537106 -2.358288 -0.875740 5 1 0 1.938746 -1.735837 0.000000 6 6 0 1.126286 1.633325 0.000000 7 1 0 1.788595 1.656531 0.875581 8 1 0 1.788595 1.656531 -0.875581 9 1 0 0.551971 2.565647 0.000000 10 6 0 -1.970031 0.134139 0.000000 11 1 0 -2.401455 -0.368475 0.875691 12 1 0 -2.341586 1.164275 0.000000 13 1 0 -2.401455 -0.368475 -0.875691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9825331 4.8404416 2.5710637 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1778118328 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') 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=19062460. SCF Done: E(RB3LYP) = -362.203842267 A.U. after 7 cycles Convg = 0.4910D-08 -V/T = 2.0061 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 13 -0.000103958 -0.000097490 0.000000000 2 6 0.000033052 0.000037711 0.000000000 3 1 -0.000039192 0.000058946 -0.000107451 4 1 -0.000039192 0.000058946 0.000107451 5 1 0.000038876 -0.000129014 0.000000000 6 6 0.000027254 -0.000055377 0.000000000 7 1 0.000069656 0.000015791 -0.000107955 8 1 0.000069656 0.000015791 0.000107955 9 1 -0.000122028 0.000031802 0.000000000 10 6 0.000007182 0.000079279 0.000000000 11 1 0.000076198 0.000027926 -0.000109790 12 1 -0.000093704 -0.000072237 0.000000000 13 1 0.000076198 0.000027926 0.000109790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129014 RMS 0.000068861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000219937 RMS 0.000074386 Search for a local minimum. Step number 6 out of a maximum of 61 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 5 6 DE= -4.73D-06 DEPred=-2.91D-06 R= 1.62D+00 SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2781D-02 Trust test= 1.62D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.03736 Eigenvalues --- 0.06921 0.06931 0.06941 0.07279 0.07296 Eigenvalues --- 0.09020 0.10413 0.14328 0.14333 0.15861 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16093 0.19604 0.25001 0.37145 Eigenvalues --- 0.37147 0.37151 0.37154 0.37175 0.37184 Eigenvalues --- 0.37214 0.37254 0.54656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.50493934D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25359 -2.29898 1.14441 -0.09902 Iteration 1 RMS(Cart)= 0.00325824 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 ClnCor: largest displacement from symmetrization is 3.70D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73070 0.00000 0.00042 -0.00012 0.00030 3.73100 R2 3.72883 -0.00002 0.00006 -0.00018 -0.00012 3.72871 R3 3.72984 0.00000 0.00031 -0.00021 0.00009 3.72993 R4 2.07484 0.00011 0.00030 0.00001 0.00031 2.07515 R5 2.07484 0.00011 0.00030 0.00001 0.00031 2.07515 R6 2.06960 0.00012 0.00028 -0.00002 0.00025 2.06985 R7 2.07512 0.00011 0.00028 0.00000 0.00028 2.07540 R8 2.07512 0.00011 0.00028 0.00000 0.00028 2.07540 R9 2.06928 0.00011 0.00023 -0.00002 0.00020 2.06949 R10 2.07490 0.00011 0.00026 0.00002 0.00028 2.07518 R11 2.06943 0.00012 0.00028 -0.00004 0.00024 2.06967 R12 2.07490 0.00011 0.00026 0.00002 0.00028 2.07518 A1 2.09231 -0.00002 -0.00030 -0.00004 -0.00034 2.09197 A2 2.07397 -0.00020 -0.00291 -0.00013 -0.00304 2.07093 A3 2.11691 0.00022 0.00321 0.00017 0.00338 2.12029 A4 1.94286 -0.00007 -0.00131 0.00013 -0.00117 1.94169 A5 1.94286 -0.00007 -0.00131 0.00013 -0.00117 1.94169 A6 1.98005 -0.00004 0.00098 -0.00019 0.00079 1.98084 A7 1.84664 0.00006 0.00040 0.00000 0.00040 1.84704 A8 1.87224 0.00006 0.00066 -0.00003 0.00062 1.87286 A9 1.87224 0.00006 0.00066 -0.00003 0.00062 1.87286 A10 1.94080 -0.00008 -0.00156 0.00010 -0.00146 1.93933 A11 1.94080 -0.00008 -0.00156 0.00010 -0.00146 1.93933 A12 1.98202 -0.00004 0.00119 -0.00020 0.00099 1.98301 A13 1.84581 0.00007 0.00053 0.00004 0.00057 1.84637 A14 1.87375 0.00007 0.00076 -0.00002 0.00074 1.87449 A15 1.87375 0.00007 0.00076 -0.00002 0.00074 1.87449 A16 1.94348 -0.00009 -0.00152 -0.00008 -0.00161 1.94187 A17 1.97831 0.00000 0.00123 0.00019 0.00143 1.97974 A18 1.94348 -0.00009 -0.00152 -0.00008 -0.00161 1.94187 A19 1.87265 0.00006 0.00068 -0.00001 0.00066 1.87331 A20 1.84641 0.00008 0.00056 -0.00001 0.00056 1.84697 A21 1.87265 0.00006 0.00068 -0.00001 0.00066 1.87331 D1 2.11374 0.00000 0.00059 -0.00008 0.00051 2.11425 D2 -2.11374 0.00000 -0.00059 0.00008 -0.00051 -2.11425 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.02785 0.00000 0.00059 -0.00008 0.00051 -1.02734 D5 1.02785 0.00000 -0.00059 0.00008 -0.00051 1.02734 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.02600 0.00000 0.00067 -0.00009 0.00058 -1.02542 D8 1.02600 0.00000 -0.00067 0.00009 -0.00058 1.02542 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11559 0.00000 0.00067 -0.00009 0.00058 2.11617 D11 -2.11559 0.00000 -0.00067 0.00009 -0.00058 -2.11617 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.02811 -0.00001 -0.00063 -0.00006 -0.00069 1.02742 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.02811 0.00001 0.00063 0.00006 0.00069 -1.02742 D16 -2.11348 -0.00001 -0.00063 -0.00006 -0.00069 -2.11418 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.11348 0.00001 0.00063 0.00006 0.00069 2.11418 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.009457 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-7.355223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.018744 -0.017683 0.000000 2 6 0 1.860065 0.589089 0.000000 3 1 0 2.076173 1.215017 -0.876003 4 1 0 2.076173 1.215017 0.876003 5 1 0 2.584294 -0.232627 0.000000 6 6 0 -0.427731 -1.947982 0.000000 7 1 0 0.010174 -2.445194 -0.875888 8 1 0 0.010174 -2.445194 0.875888 9 1 0 -1.500276 -2.169222 0.000000 10 6 0 -1.451751 1.339651 0.000000 11 1 0 -1.376984 1.997643 -0.875994 12 1 0 -2.458988 0.909550 0.000000 13 1 0 -1.376984 1.997643 0.875994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.974359 0.000000 3 H 2.583719 1.098121 0.000000 4 H 2.583719 1.098121 1.752005 0.000000 5 H 2.611897 1.095320 1.766704 1.766704 0.000000 6 C 1.973151 3.416246 4.128133 4.128133 3.466228 7 H 2.580858 3.660075 4.203034 4.553528 3.505528 8 H 2.580858 3.660075 4.553528 4.203034 3.505528 9 H 2.612290 4.347433 5.001144 5.001144 4.520410 10 C 1.973795 3.395802 3.637191 3.637191 4.331480 11 H 2.583354 3.637289 3.540733 3.950479 4.629599 12 H 2.610470 4.330926 4.629079 4.629079 5.171002 13 H 2.583354 3.637289 3.950479 3.540733 4.629599 6 7 8 9 10 6 C 0.000000 7 H 1.098254 0.000000 8 H 1.098254 1.751776 0.000000 9 H 1.095126 1.767711 1.767711 0.000000 10 C 3.443420 4.150838 4.150838 3.509208 0.000000 11 H 4.151674 4.654354 4.973138 4.259733 1.098139 12 H 3.505923 4.256554 4.256554 3.224587 1.095223 13 H 4.151674 4.973138 4.654354 4.259733 1.098139 11 12 13 11 H 0.000000 12 H 1.766931 0.000000 13 H 1.751987 1.766931 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.014822 0.000000 2 6 0 0.838765 -1.772514 0.000000 3 1 0 0.528763 -2.357653 0.876003 4 1 0 0.528763 -2.357653 -0.876003 5 1 0 1.933632 -1.741046 0.000000 6 6 0 1.131731 1.631148 0.000000 7 1 0 1.794007 1.650421 0.875888 8 1 0 1.794007 1.650421 -0.875888 9 1 0 0.561441 2.566065 0.000000 10 6 0 -1.970080 0.135851 0.000000 11 1 0 -2.399981 -0.367865 0.875994 12 1 0 -2.343142 1.165578 0.000000 13 1 0 -2.399981 -0.367865 -0.875994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9924915 4.8314225 2.5712413 Standard basis: 6-31G(d,p) (6D, 7F) There are 74 symmetry adapted basis functions of A' symmetry. There are 35 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. 109 basis functions, 199 primitive gaussians, 109 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 150.1770743749 Hartrees. NAtoms= 13 NActive= 13 NUniq= 10 SFac= 1.69D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 109 RedAO= T NBF= 74 35 NBsUse= 109 1.00D-06 NBFU= 74 35 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') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') 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=19062460. SCF Done: E(RB3LYP) = -362.203843332 A.U. after 7 cycles Convg = 0.6795D-08 -V/T = 2.0061 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 13 -0.000016914 -0.000006948 0.000000000 2 6 -0.000010397 0.000020771 0.000000000 3 1 0.000008482 -0.000001556 -0.000001118 4 1 0.000008482 -0.000001556 0.000001118 5 1 -0.000004330 -0.000015206 0.000000000 6 6 0.000028002 -0.000006232 0.000000000 7 1 -0.000005523 -0.000003409 -0.000000857 8 1 -0.000005523 -0.000003409 0.000000857 9 1 -0.000010776 0.000011253 0.000000000 10 6 -0.000002357 -0.000009084 0.000000000 11 1 0.000007804 0.000002381 -0.000004588 12 1 -0.000004754 0.000010615 0.000000000 13 1 0.000007804 0.000002381 0.000004588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028002 RMS 0.000008511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021326 RMS 0.000007508 Search for a local minimum. Step number 7 out of a maximum of 61 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 5 6 7 DE= -1.07D-06 DEPred=-7.36D-07 R= 1.45D+00 SS= 1.41D+00 RLast= 6.73D-03 DXNew= 8.4853D-01 2.0185D-02 Trust test= 1.45D+00 RLast= 6.73D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.00896 0.00896 0.00896 0.03736 Eigenvalues --- 0.06919 0.06929 0.06937 0.07254 0.07305 Eigenvalues --- 0.08820 0.10044 0.14329 0.14335 0.15320 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16149 0.18996 0.25004 0.37147 Eigenvalues --- 0.37147 0.37152 0.37154 0.37175 0.37184 Eigenvalues --- 0.37214 0.37255 0.40385 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.45675 -0.98418 0.95589 -0.46704 0.03857 Iteration 1 RMS(Cart)= 0.00018783 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.73100 0.00000 -0.00004 0.00008 0.00004 3.73104 R2 3.72871 0.00000 -0.00008 0.00008 0.00001 3.72872 R3 3.72993 0.00000 -0.00009 0.00007 -0.00001 3.72992 R4 2.07515 0.00000 0.00002 -0.00001 0.00001 2.07516 R5 2.07515 0.00000 0.00002 -0.00001 0.00001 2.07516 R6 2.06985 0.00001 0.00001 0.00001 0.00002 2.06988 R7 2.07540 0.00000 0.00002 -0.00002 0.00000 2.07540 R8 2.07540 0.00000 0.00002 -0.00002 0.00000 2.07540 R9 2.06949 0.00001 0.00001 0.00001 0.00002 2.06951 R10 2.07518 0.00000 0.00002 -0.00001 0.00002 2.07520 R11 2.06967 0.00000 0.00000 0.00000 0.00000 2.06968 R12 2.07518 0.00000 0.00002 -0.00001 0.00002 2.07520 A1 2.09197 -0.00001 -0.00003 -0.00003 -0.00006 2.09191 A2 2.07093 -0.00001 -0.00014 -0.00002 -0.00016 2.07077 A3 2.12029 0.00002 0.00017 0.00005 0.00022 2.12051 A4 1.94169 0.00001 0.00003 0.00007 0.00009 1.94179 A5 1.94169 0.00001 0.00003 0.00007 0.00009 1.94179 A6 1.98084 -0.00002 -0.00006 -0.00012 -0.00018 1.98065 A7 1.84704 -0.00001 0.00000 0.00001 0.00002 1.84705 A8 1.87286 0.00000 0.00000 -0.00001 -0.00001 1.87286 A9 1.87286 0.00000 0.00000 -0.00001 -0.00001 1.87286 A10 1.93933 0.00001 0.00001 0.00005 0.00005 1.93939 A11 1.93933 0.00001 0.00001 0.00005 0.00005 1.93939 A12 1.98301 -0.00002 -0.00006 -0.00010 -0.00016 1.98285 A13 1.84637 0.00000 0.00003 0.00002 0.00004 1.84642 A14 1.87449 0.00000 0.00001 0.00000 0.00001 1.87450 A15 1.87449 0.00000 0.00001 0.00000 0.00001 1.87450 A16 1.94187 -0.00001 -0.00008 -0.00006 -0.00014 1.94173 A17 1.97974 0.00002 0.00012 0.00012 0.00024 1.97998 A18 1.94187 -0.00001 -0.00008 -0.00006 -0.00014 1.94173 A19 1.87331 0.00000 0.00001 0.00001 0.00002 1.87333 A20 1.84697 0.00000 0.00001 -0.00001 -0.00001 1.84696 A21 1.87331 0.00000 0.00001 0.00001 0.00002 1.87333 D1 2.11425 0.00000 -0.00002 -0.00005 -0.00007 2.11418 D2 -2.11425 0.00000 0.00002 0.00005 0.00007 -2.11418 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.02734 0.00000 -0.00002 -0.00005 -0.00007 -1.02742 D5 1.02734 0.00000 0.00002 0.00005 0.00007 1.02742 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.02542 0.00000 -0.00002 -0.00004 -0.00006 -1.02548 D8 1.02542 0.00000 0.00002 0.00004 0.00006 1.02548 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11617 0.00000 -0.00002 -0.00004 -0.00006 2.11611 D11 -2.11617 0.00000 0.00002 0.00004 0.00006 -2.11611 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.02742 0.00000 -0.00005 -0.00005 -0.00009 1.02732 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.02742 0.00000 0.00005 0.00005 0.00009 -1.02732 D16 -2.11418 0.00000 -0.00005 -0.00005 -0.00009 -2.11427 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 2.11418 0.00000 0.00005 0.00005 0.00009 2.11427 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-8.720447D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9744 -DE/DX = 0.0 ! ! R2 R(1,6) 1.9732 -DE/DX = 0.0 ! ! R3 R(1,10) 1.9738 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0981 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0981 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0953 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0983 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0983 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0951 -DE/DX = 0.0 ! ! R10 R(10,11) 1.0981 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0952 -DE/DX = 0.0 ! ! R12 R(10,13) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8609 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6553 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.4837 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.2507 -DE/DX = 0.0 ! ! A5 A(1,2,4) 111.2507 -DE/DX = 0.0 ! ! A6 A(1,2,5) 113.4935 -DE/DX = 0.0 ! ! A7 A(3,2,4) 105.8275 -DE/DX = 0.0 ! ! A8 A(3,2,5) 107.3072 -DE/DX = 0.0 ! ! A9 A(4,2,5) 107.3072 -DE/DX = 0.0 ! ! A10 A(1,6,7) 111.1156 -DE/DX = 0.0 ! ! A11 A(1,6,8) 111.1156 -DE/DX = 0.0 ! ! A12 A(1,6,9) 113.618 -DE/DX = 0.0 ! ! A13 A(7,6,8) 105.7894 -DE/DX = 0.0 ! ! A14 A(7,6,9) 107.4003 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.4003 -DE/DX = 0.0 ! ! A16 A(1,10,11) 111.261 -DE/DX = 0.0 ! ! A17 A(1,10,12) 113.4305 -DE/DX = 0.0 ! ! A18 A(1,10,13) 111.261 -DE/DX = 0.0 ! ! A19 A(11,10,12) 107.3328 -DE/DX = 0.0 ! ! A20 A(11,10,13) 105.8235 -DE/DX = 0.0 ! ! A21 A(12,10,13) 107.3328 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 121.1375 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -121.1375 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.8625 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 58.8625 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -58.7522 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 58.7522 -DE/DX = 0.0 ! ! D9 D(2,1,6,9) 180.0 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) 121.2478 -DE/DX = 0.0 ! ! D11 D(10,1,6,8) -121.2478 -DE/DX = 0.0 ! ! D12 D(10,1,6,9) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 58.8666 -DE/DX = 0.0 ! ! D14 D(2,1,10,12) 180.0 -DE/DX = 0.0 ! ! D15 D(2,1,10,13) -58.8666 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) -121.1334 -DE/DX = 0.0 ! ! D17 D(6,1,10,12) 0.0 -DE/DX = 0.0 ! ! D18 D(6,1,10,13) 121.1334 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.018744 -0.017683 0.000000 2 6 0 1.860065 0.589089 0.000000 3 1 0 2.076173 1.215017 -0.876003 4 1 0 2.076173 1.215017 0.876003 5 1 0 2.584294 -0.232627 0.000000 6 6 0 -0.427731 -1.947982 0.000000 7 1 0 0.010174 -2.445194 -0.875888 8 1 0 0.010174 -2.445194 0.875888 9 1 0 -1.500276 -2.169222 0.000000 10 6 0 -1.451751 1.339651 0.000000 11 1 0 -1.376984 1.997643 -0.875994 12 1 0 -2.458988 0.909550 0.000000 13 1 0 -1.376984 1.997643 0.875994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 C 1.974359 0.000000 3 H 2.583719 1.098121 0.000000 4 H 2.583719 1.098121 1.752005 0.000000 5 H 2.611897 1.095320 1.766704 1.766704 0.000000 6 C 1.973151 3.416246 4.128133 4.128133 3.466228 7 H 2.580858 3.660075 4.203034 4.553528 3.505528 8 H 2.580858 3.660075 4.553528 4.203034 3.505528 9 H 2.612290 4.347433 5.001144 5.001144 4.520410 10 C 1.973795 3.395802 3.637191 3.637191 4.331480 11 H 2.583354 3.637289 3.540733 3.950479 4.629599 12 H 2.610470 4.330926 4.629079 4.629079 5.171002 13 H 2.583354 3.637289 3.950479 3.540733 4.629599 6 7 8 9 10 6 C 0.000000 7 H 1.098254 0.000000 8 H 1.098254 1.751776 0.000000 9 H 1.095126 1.767711 1.767711 0.000000 10 C 3.443420 4.150838 4.150838 3.509208 0.000000 11 H 4.151674 4.654354 4.973138 4.259733 1.098139 12 H 3.505923 4.256554 4.256554 3.224587 1.095223 13 H 4.151674 4.973138 4.654354 4.259733 1.098139 11 12 13 11 H 0.000000 12 H 1.766931 0.000000 13 H 1.751987 1.766931 0.000000 Stoichiometry C3H9Al Framework group CS[SG(C3H3Al),X(H6)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.014822 0.000000 2 6 0 0.838765 -1.772514 0.000000 3 1 0 0.528763 -2.357653 0.876003 4 1 0 0.528763 -2.357653 -0.876003 5 1 0 1.933632 -1.741046 0.000000 6 6 0 1.131731 1.631148 0.000000 7 1 0 1.794007 1.650421 0.875888 8 1 0 1.794007 1.650421 -0.875888 9 1 0 0.561441 2.566065 0.000000 10 6 0 -1.970080 0.135851 0.000000 11 1 0 -2.399981 -0.367865 0.875994 12 1 0 -2.343142 1.165578 0.000000 13 1 0 -2.399981 -0.367865 -0.875994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9924915 4.8314225 2.5712413 ********************************************************************** 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') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -56.01352 -10.14561 -10.14530 -10.14499 -4.10171 Alpha occ. eigenvalues -- -2.66046 -2.65132 -2.65130 -0.67132 -0.65875 Alpha occ. eigenvalues -- -0.65796 -0.38440 -0.38411 -0.38317 -0.37551 Alpha occ. eigenvalues -- -0.37329 -0.36831 -0.36331 -0.25999 -0.25987 Alpha virt. eigenvalues -- -0.01803 0.02727 0.07660 0.07732 0.13550 Alpha virt. eigenvalues -- 0.14192 0.15645 0.16548 0.17590 0.18184 Alpha virt. eigenvalues -- 0.19341 0.21827 0.23657 0.26551 0.26741 Alpha virt. eigenvalues -- 0.35980 0.37422 0.45492 0.46335 0.53447 Alpha virt. eigenvalues -- 0.54384 0.56493 0.66386 0.66820 0.67533 Alpha virt. eigenvalues -- 0.69713 0.70705 0.72033 0.72893 0.82498 Alpha virt. eigenvalues -- 0.84302 0.87506 0.87939 0.89675 0.90251 Alpha virt. eigenvalues -- 0.93381 0.94403 0.97885 1.00292 1.02944 Alpha virt. eigenvalues -- 1.20098 1.21803 1.22668 1.43173 1.48146 Alpha virt. eigenvalues -- 1.49591 1.52264 1.55966 1.56272 1.92466 Alpha virt. eigenvalues -- 2.06262 2.06311 2.06428 2.08916 2.09199 Alpha virt. eigenvalues -- 2.10760 2.10831 2.11983 2.12263 2.13118 Alpha virt. eigenvalues -- 2.14611 2.24910 2.30206 2.30731 2.32211 Alpha virt. eigenvalues -- 2.34304 2.37530 2.37946 2.70395 2.70550 Alpha virt. eigenvalues -- 2.71106 2.81074 2.81622 2.82218 2.82305 Alpha virt. eigenvalues -- 2.83039 2.83654 3.17054 3.18624 3.19755 Alpha virt. eigenvalues -- 3.43313 3.43466 3.44113 3.44147 3.44619 Alpha virt. eigenvalues -- 3.46353 4.38876 4.41019 4.42235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.279114 0.399778 -0.020711 -0.020711 -0.022515 0.400423 2 C 0.399778 5.094319 0.370474 0.370474 0.371118 -0.015805 3 H -0.020711 0.370474 0.588639 -0.024846 -0.025015 0.000381 4 H -0.020711 0.370474 -0.024846 0.588639 -0.025015 0.000381 5 H -0.022515 0.371118 -0.025015 -0.025015 0.588748 -0.000693 6 C 0.400423 -0.015805 0.000381 0.000381 -0.000693 5.093973 7 H -0.020415 -0.000269 -0.000039 0.000013 -0.000132 0.370463 8 H -0.020415 -0.000269 0.000013 -0.000039 -0.000132 0.370463 9 H -0.022573 0.000498 -0.000003 -0.000003 0.000001 0.371349 10 C 0.399837 -0.016292 -0.000227 -0.000227 0.000472 -0.015629 11 H -0.020079 -0.000218 -0.000145 -0.000048 0.000004 0.000416 12 H -0.023431 0.000478 0.000003 0.000003 -0.000004 -0.000930 13 H -0.020079 -0.000218 -0.000048 -0.000145 0.000004 0.000416 7 8 9 10 11 12 1 Al -0.020415 -0.020415 -0.022573 0.399837 -0.020079 -0.023431 2 C -0.000269 -0.000269 0.000498 -0.016292 -0.000218 0.000478 3 H -0.000039 0.000013 -0.000003 -0.000227 -0.000145 0.000003 4 H 0.000013 -0.000039 -0.000003 -0.000227 -0.000048 0.000003 5 H -0.000132 -0.000132 0.000001 0.000472 0.000004 -0.000004 6 C 0.370463 0.370463 0.371349 -0.015629 0.000416 -0.000930 7 H 0.587270 -0.024650 -0.025240 0.000420 -0.000019 -0.000018 8 H -0.024650 0.587270 -0.025240 0.000420 0.000005 -0.000018 9 H -0.025240 -0.025240 0.588717 -0.000896 -0.000014 0.000061 10 C 0.000420 0.000420 -0.000896 5.094577 0.370464 0.371296 11 H -0.000019 0.000005 -0.000014 0.370464 0.587130 -0.025017 12 H -0.000018 -0.000018 0.000061 0.371296 -0.025017 0.590095 13 H 0.000005 -0.000019 -0.000014 0.370464 -0.024922 -0.025017 13 1 Al -0.020079 2 C -0.000218 3 H -0.000048 4 H -0.000145 5 H 0.000004 6 C 0.000416 7 H 0.000005 8 H -0.000019 9 H -0.000014 10 C 0.370464 11 H -0.024922 12 H -0.025017 13 H 0.587130 Mulliken atomic charges: 1 1 Al 0.711778 2 C -0.574069 3 H 0.111525 4 H 0.111525 5 H 0.113160 6 C -0.575206 7 H 0.112612 8 H 0.112612 9 H 0.113358 10 C -0.574680 11 H 0.112443 12 H 0.112500 13 H 0.112443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.711778 2 C -0.237859 6 C -0.236625 10 C -0.237295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 543.2119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0018 Y= -0.0315 Z= 0.0000 Tot= 0.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1197 YY= -36.1724 ZZ= -31.0679 XY= 0.1312 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6664 YY= -1.7191 ZZ= 3.3854 XY= 0.1312 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3116 YYY= 1.3080 ZZZ= 0.0000 XYY= -4.2468 XXY= -0.6566 XXZ= 0.0000 XZZ= -0.0671 YZZ= -0.8718 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -373.3935 YYYY= -370.1217 ZZZZ= -55.9106 XXXY= -2.8145 XXXZ= 0.0000 YYYX= -4.9430 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.3569 XXZZ= -67.7746 YYZZ= -68.1531 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5965 N-N= 1.501770743749D+02 E-N=-1.155263609417D+03 KE= 3.599946011879D+02 Symmetry A' KE= 3.348221156509D+02 Symmetry A" KE= 2.517248553701D+01 1|1|UNPC-CHWS-LAP25|FOpt|RB3LYP|6-31G(d,p)|C3H9Al1|CEG08|08-Nov-2010|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||trimethyl aluminium optimi sation||0,1|Al,-0.0187435732,-0.0176832036,0.|C,1.8600651654,0.5890888 946,0.|H,2.0761725703,1.2150174386,-0.8760026542|H,2.0761725703,1.2150 174386,0.8760026542|H,2.5842939169,-0.2326274343,0.|C,-0.4277310608,-1 .9479818667,0.|H,0.0101740886,-2.445194144,-0.8758880395|H,0.010174088 6,-2.445194144,0.8758880395|H,-1.5002762152,-2.1692217657,0.|C,-1.4517 509061,1.3396505825,0.|H,-1.3769837088,1.9976429218,-0.8759935216|H,-2 .4589881078,0.9095500488,0.|H,-1.3769837088,1.9976429218,0.8759935216| |Version=IA32W-G09RevB.01|State=1-A'|HF=-362.2038433|RMSD=6.795e-009|R MSF=8.511e-006|Dipole=0.0085811,0.0089828,0.|Quadrupole=-1.3571697,-1. 1598028,2.5169726,-0.0128642,0.,0.|PG=CS [SG(C3H3Al1),X(H6)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 7 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 08 13:20:34 2010.