Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379124/Gau-29863.inp" -scrdir="/scratch/webmo-13362/379124/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C4H9(+1) tertiary cation ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 C 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 1 D5 0 H 7 B8 2 A7 1 D6 0 H 7 B9 2 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.46611 B2 1.46624 B3 1.10275 B4 1.09491 B5 1.11799 B6 1.46632 B7 1.10629 B8 1.13185 B9 1.14301 B10 1.08724 B11 1.10638 B12 1.11003 A1 119.97345 A2 111.16814 A3 114.4575 A4 105.27984 A5 119.97649 A6 114.10902 A7 111.02206 A8 105.41231 A9 114.72496 A10 109.1441 A11 108.18413 D1 -140.19448 D2 -11.41274 D3 107.88693 D4 -179.31887 D5 -128.81869 D6 0. D7 111.57308 D8 -176.41307 D9 -51.38003 D10 60.00735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4661 estimate D2E/DX2 ! ! R2 R(1,11) 1.0872 estimate D2E/DX2 ! ! R3 R(1,12) 1.1064 estimate D2E/DX2 ! ! R4 R(1,13) 1.11 estimate D2E/DX2 ! ! R5 R(2,3) 1.4662 estimate D2E/DX2 ! ! R6 R(2,7) 1.4663 estimate D2E/DX2 ! ! R7 R(3,4) 1.1027 estimate D2E/DX2 ! ! R8 R(3,5) 1.0949 estimate D2E/DX2 ! ! R9 R(3,6) 1.118 estimate D2E/DX2 ! ! R10 R(7,8) 1.1063 estimate D2E/DX2 ! ! R11 R(7,9) 1.1319 estimate D2E/DX2 ! ! R12 R(7,10) 1.143 estimate D2E/DX2 ! ! A1 A(2,1,11) 114.725 estimate D2E/DX2 ! ! A2 A(2,1,12) 109.1441 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.1841 estimate D2E/DX2 ! ! A4 A(11,1,12) 110.8192 estimate D2E/DX2 ! ! A5 A(11,1,13) 110.29 estimate D2E/DX2 ! ! A6 A(12,1,13) 103.0003 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9735 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.9765 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0465 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.1681 estimate D2E/DX2 ! ! A11 A(2,3,5) 114.4575 estimate D2E/DX2 ! ! A12 A(2,3,6) 105.2798 estimate D2E/DX2 ! ! A13 A(4,3,5) 112.4685 estimate D2E/DX2 ! ! A14 A(4,3,6) 103.9239 estimate D2E/DX2 ! ! A15 A(5,3,6) 108.6998 estimate D2E/DX2 ! ! A16 A(2,7,8) 114.109 estimate D2E/DX2 ! ! A17 A(2,7,9) 111.0221 estimate D2E/DX2 ! ! A18 A(2,7,10) 105.4123 estimate D2E/DX2 ! ! A19 A(8,7,9) 112.803 estimate D2E/DX2 ! ! A20 A(8,7,10) 109.0379 estimate D2E/DX2 ! ! A21 A(9,7,10) 103.6232 estimate D2E/DX2 ! ! D1 D(11,1,2,3) -176.4131 estimate D2E/DX2 ! ! D2 D(11,1,2,7) 4.2681 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -51.38 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 129.3011 estimate D2E/DX2 ! ! D5 D(13,1,2,3) 60.0073 estimate D2E/DX2 ! ! D6 D(13,1,2,7) -119.3115 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -140.1945 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -11.4127 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 107.8869 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 39.1239 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 167.9057 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -72.7947 estimate D2E/DX2 ! ! D13 D(1,2,7,8) -128.8187 estimate D2E/DX2 ! ! D14 D(1,2,7,9) 0.0 estimate D2E/DX2 ! ! D15 D(1,2,7,10) 111.5731 estimate D2E/DX2 ! ! D16 D(3,2,7,8) 51.8629 estimate D2E/DX2 ! ! D17 D(3,2,7,9) -179.3184 estimate D2E/DX2 ! ! D18 D(3,2,7,10) -67.7453 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 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.466112 3 6 0 1.270139 0.000000 2.198643 4 1 0 1.220411 -0.658325 3.081924 5 1 0 2.150911 -0.197215 1.578823 6 1 0 1.359876 1.026344 2.632779 7 6 0 -1.270079 -0.015099 2.198750 8 1 0 -1.354597 0.770713 2.972855 9 1 0 -2.149614 -0.025556 1.486430 10 1 0 -1.318594 -1.040466 2.701487 11 1 0 -0.985631 0.061785 -0.454751 12 1 0 0.652360 0.816613 -0.362832 13 1 0 0.527180 -0.913372 -0.346409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466112 0.000000 3 C 2.539151 1.466239 0.000000 4 H 3.379504 2.129235 1.102747 0.000000 5 H 2.675442 2.162872 1.094910 1.826955 0.000000 6 H 3.135948 2.064887 1.117993 1.749083 1.798237 7 C 2.539258 1.466318 2.540264 2.719610 3.481472 8 H 3.356605 2.167765 2.842999 2.946984 3.894713 9 H 2.613612 2.149862 3.493224 3.781940 4.304941 10 H 3.181083 2.085044 2.834954 2.595633 3.742848 11 H 1.087236 2.159861 3.483219 4.230041 3.747051 12 H 1.106380 2.106529 2.758562 3.790048 2.653964 13 H 1.110030 2.096998 2.804198 3.507005 2.618378 6 7 8 9 10 6 H 0.000000 7 C 2.861757 0.000000 8 H 2.747610 1.106293 0.000000 9 H 3.838897 1.131852 1.864284 0.000000 10 H 3.383877 1.143011 1.831749 1.788016 0.000000 11 H 3.995575 2.669810 3.519545 2.265097 3.359711 12 H 3.085167 3.308960 3.893172 3.461224 4.089431 13 H 3.651225 3.242664 4.170700 3.363442 3.565488 11 12 13 11 H 0.000000 12 H 1.805886 0.000000 13 H 1.803126 1.734586 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298196 -0.687147 -0.006197 2 6 0 0.001032 -0.003886 -0.007637 3 6 0 -0.055298 1.461058 0.017315 4 1 0 -0.866736 1.817239 0.673633 5 1 0 0.901441 1.947888 0.232899 6 1 0 -0.387037 1.760645 -1.007432 7 6 0 -1.239096 -0.786218 -0.018929 8 1 0 -1.955292 -0.486528 -0.807049 9 1 0 -1.018764 -1.896398 -0.025552 10 1 0 -1.717053 -0.612706 1.004753 11 1 0 1.241951 -1.769884 -0.087443 12 1 0 1.931568 -0.264938 -0.809101 13 1 0 1.840916 -0.398162 0.917984 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2389914 8.1847720 4.4480124 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.4693785104 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.08D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.548694914 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0112 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51996 -10.41027 -10.40640 -10.40505 -1.06580 Alpha occ. eigenvalues -- -0.93003 -0.92524 -0.75860 -0.67993 -0.67628 Alpha occ. eigenvalues -- -0.67337 -0.61042 -0.60380 -0.59124 -0.58702 Alpha occ. eigenvalues -- -0.57429 Alpha virt. eigenvalues -- -0.32493 -0.10975 -0.07810 -0.05575 -0.04828 Alpha virt. eigenvalues -- -0.04000 -0.03454 -0.02338 -0.00714 0.00249 Alpha virt. eigenvalues -- 0.01102 0.08050 0.11145 0.28848 0.30018 Alpha virt. eigenvalues -- 0.30873 0.32345 0.36768 0.42727 0.43740 Alpha virt. eigenvalues -- 0.47050 0.50045 0.52647 0.55854 0.57161 Alpha virt. eigenvalues -- 0.63233 0.63547 0.66417 0.66839 0.69919 Alpha virt. eigenvalues -- 0.71696 0.73431 0.73890 0.76144 0.76773 Alpha virt. eigenvalues -- 1.00389 1.13083 1.15888 1.18078 1.21508 Alpha virt. eigenvalues -- 1.50577 1.59529 1.61268 1.66398 1.73569 Alpha virt. eigenvalues -- 1.78599 1.81870 1.88511 1.95136 1.96876 Alpha virt. eigenvalues -- 2.00448 2.09387 2.11135 2.13581 2.19476 Alpha virt. eigenvalues -- 2.31704 2.53499 2.55732 3.84901 4.03675 Alpha virt. eigenvalues -- 4.04739 4.20691 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186046 0.401335 -0.056733 0.002839 -0.003285 0.000581 2 C 0.401335 4.749535 0.369591 -0.026314 -0.030369 -0.014918 3 C -0.056733 0.369591 5.221125 0.362313 0.375139 0.338066 4 H 0.002839 -0.026314 0.362313 0.439051 -0.018339 -0.015112 5 H -0.003285 -0.030369 0.375139 -0.018339 0.443551 -0.016183 6 H 0.000581 -0.014918 0.338066 -0.015112 -0.016183 0.441501 7 C -0.055348 0.382142 -0.066338 -0.002458 0.003635 -0.002184 8 H 0.002664 -0.024572 -0.001808 0.000795 0.000008 0.000020 9 H -0.006613 -0.029079 0.004302 0.000013 -0.000110 -0.000140 10 H 0.002739 -0.017943 -0.005407 0.000556 -0.000152 0.000643 11 H 0.373313 -0.026869 0.004250 -0.000112 0.000082 -0.000162 12 H 0.353804 -0.023926 -0.002789 0.000172 0.001302 -0.000717 13 H 0.347549 -0.020010 -0.003645 -0.000412 0.001210 0.000342 7 8 9 10 11 12 1 C -0.055348 0.002664 -0.006613 0.002739 0.373313 0.353804 2 C 0.382142 -0.024572 -0.029079 -0.017943 -0.026869 -0.023926 3 C -0.066338 -0.001808 0.004302 -0.005407 0.004250 -0.002789 4 H -0.002458 0.000795 0.000013 0.000556 -0.000112 0.000172 5 H 0.003635 0.000008 -0.000110 -0.000152 0.000082 0.001302 6 H -0.002184 0.000020 -0.000140 0.000643 -0.000162 -0.000717 7 C 5.212711 0.361514 0.367509 0.340153 -0.005528 0.002804 8 H 0.361514 0.419078 -0.016116 -0.008785 0.000062 -0.000298 9 H 0.367509 -0.016116 0.463145 -0.023302 0.005320 0.000072 10 H 0.340153 -0.008785 -0.023302 0.447950 0.000092 0.000020 11 H -0.005528 0.000062 0.005320 0.000092 0.443981 -0.018073 12 H 0.002804 -0.000298 0.000072 0.000020 -0.018073 0.431468 13 H 0.002504 -0.000006 0.000224 -0.000631 -0.017815 -0.013441 13 1 C 0.347549 2 C -0.020010 3 C -0.003645 4 H -0.000412 5 H 0.001210 6 H 0.000342 7 C 0.002504 8 H -0.000006 9 H 0.000224 10 H -0.000631 11 H -0.017815 12 H -0.013441 13 H 0.433594 Mulliken charges: 1 1 C -0.548890 2 C 0.311397 3 C -0.538064 4 H 0.257008 5 H 0.243511 6 H 0.268264 7 C -0.541114 8 H 0.267445 9 H 0.234776 10 H 0.264069 11 H 0.241459 12 H 0.269603 13 H 0.270537 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232709 2 C 0.311397 3 C 0.230719 7 C 0.225175 Electronic spatial extent (au): = 326.0669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0691 Y= 0.2885 Z= 0.0073 Tot= 0.2968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7540 YY= -18.2915 ZZ= -22.4494 XY= -0.1847 XZ= -0.0011 YZ= -0.5171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4109 YY= 0.8735 ZZ= -3.2844 XY= -0.1847 XZ= -0.0011 YZ= -0.5171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5324 YYY= 2.0982 ZZZ= -0.0590 XYY= -0.4579 XXY= -2.1398 XXZ= 0.2495 XZZ= -1.0661 YZZ= 1.5669 YYZ= -0.2652 XYZ= 0.2625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.9534 YYYY= -163.6740 ZZZZ= -38.5049 XXXY= 1.0471 XXXZ= 1.0603 YYYX= -1.5438 YYYZ= -0.0585 ZZZX= -0.0145 ZZZY= -2.5416 XXYY= -56.9437 XXZZ= -29.1089 YYZZ= -36.6709 XXYZ= 0.4809 YYXZ= -0.3421 ZZXY= -0.8564 N-N= 1.264693785104D+02 E-N=-6.086315747218D+02 KE= 1.558025316718D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.006062860 -0.002458208 -0.000290500 2 6 -0.000190126 0.000805215 -0.002728998 3 6 0.000542055 0.006156794 0.005452707 4 1 0.001665793 0.001750216 -0.003068473 5 1 -0.002005063 0.000217990 0.001950408 6 1 0.001424342 -0.005260686 -0.002540067 7 6 -0.024803626 -0.023723443 -0.013560810 8 1 0.001423207 -0.007353970 -0.001697089 9 1 0.016460272 0.007746628 0.017732122 10 1 0.002611320 0.020633666 -0.001936817 11 1 -0.001060039 0.000355375 -0.000517282 12 1 -0.000767235 -0.001222764 0.000567736 13 1 -0.001363761 0.002353187 0.000637063 ------------------------------------------------------------------- Cartesian Forces: Max 0.024803626 RMS 0.008309029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024022490 RMS 0.005123965 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 --- 0.01211 0.01213 0.01213 0.01214 0.06874 Eigenvalues --- 0.06914 0.06961 0.08024 0.08201 0.08209 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24998 Eigenvalues --- 0.24998 0.29341 0.30392 0.31768 0.32597 Eigenvalues --- 0.32986 0.32996 0.33380 0.34251 0.35134 Eigenvalues --- 0.36185 0.36194 0.36210 RFO step: Lambda=-6.27297092D-03 EMin= 1.21149901D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04162281 RMS(Int)= 0.00211070 Iteration 2 RMS(Cart)= 0.00192444 RMS(Int)= 0.00045137 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00045135 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77055 -0.00040 0.00000 -0.00108 -0.00108 2.76947 R2 2.05458 0.00120 0.00000 0.00335 0.00335 2.05793 R3 2.09076 -0.00154 0.00000 -0.00459 -0.00459 2.08617 R4 2.09765 -0.00278 0.00000 -0.00837 -0.00837 2.08928 R5 2.77079 0.00231 0.00000 0.00626 0.00626 2.77705 R6 2.77094 0.00403 0.00000 0.01094 0.01094 2.78188 R7 2.08389 -0.00358 0.00000 -0.01053 -0.01053 2.07336 R8 2.06908 -0.00276 0.00000 -0.00790 -0.00790 2.06118 R9 2.11270 -0.00570 0.00000 -0.01759 -0.01759 2.09511 R10 2.09059 -0.00652 0.00000 -0.01939 -0.01939 2.07120 R11 2.13889 -0.02402 0.00000 -0.07744 -0.07744 2.06145 R12 2.15998 -0.01947 0.00000 -0.06497 -0.06497 2.09501 A1 2.00233 0.00000 0.00000 0.00008 0.00008 2.00241 A2 1.90492 -0.00020 0.00000 -0.00175 -0.00175 1.90317 A3 1.88817 0.00041 0.00000 0.00293 0.00293 1.89110 A4 1.93416 -0.00001 0.00000 -0.00080 -0.00081 1.93335 A5 1.92492 -0.00006 0.00000 0.00059 0.00059 1.92551 A6 1.79769 -0.00014 0.00000 -0.00110 -0.00110 1.79660 A7 2.09393 -0.00302 0.00000 -0.01175 -0.01178 2.08215 A8 2.09398 0.00485 0.00000 0.01896 0.01892 2.11291 A9 2.09521 -0.00182 0.00000 -0.00705 -0.00708 2.08812 A10 1.94025 0.00165 0.00000 0.01015 0.01009 1.95034 A11 1.99766 -0.00059 0.00000 -0.00608 -0.00607 1.99159 A12 1.83748 0.00226 0.00000 0.01560 0.01553 1.85301 A13 1.96295 -0.00135 0.00000 -0.01129 -0.01129 1.95166 A14 1.81381 -0.00046 0.00000 0.00308 0.00292 1.81673 A15 1.89717 -0.00135 0.00000 -0.00932 -0.00931 1.88786 A16 1.99158 -0.00313 0.00000 -0.03276 -0.03282 1.95876 A17 1.93770 0.00642 0.00000 0.04865 0.04786 1.98557 A18 1.83979 0.00260 0.00000 0.01814 0.01675 1.85654 A19 1.96878 -0.00347 0.00000 -0.02578 -0.02550 1.94329 A20 1.90307 -0.00541 0.00000 -0.05623 -0.05678 1.84629 A21 1.80857 0.00371 0.00000 0.05639 0.05428 1.86284 D1 -3.07899 0.00042 0.00000 0.01743 0.01746 -3.06152 D2 0.07449 0.00014 0.00000 0.00180 0.00177 0.07626 D3 -0.89675 0.00024 0.00000 0.01501 0.01504 -0.88171 D4 2.25673 -0.00003 0.00000 -0.00062 -0.00065 2.25608 D5 1.04733 0.00018 0.00000 0.01435 0.01438 1.06170 D6 -2.08238 -0.00009 0.00000 -0.00129 -0.00132 -2.08370 D7 -2.44686 0.00041 0.00000 -0.00959 -0.00944 -2.45629 D8 -0.19919 -0.00052 0.00000 -0.02152 -0.02143 -0.22062 D9 1.88298 -0.00099 0.00000 -0.02598 -0.02597 1.85701 D10 0.68284 0.00073 0.00000 0.00623 0.00621 0.68905 D11 2.93051 -0.00019 0.00000 -0.00570 -0.00578 2.92473 D12 -1.27051 -0.00067 0.00000 -0.01016 -0.01032 -1.28083 D13 -2.24831 -0.00274 0.00000 -0.07765 -0.07726 -2.32557 D14 0.00000 -0.00455 0.00000 -0.09841 -0.09932 -0.09932 D15 1.94732 0.00399 0.00000 -0.00163 -0.00095 1.94637 D16 0.90518 -0.00300 0.00000 -0.09326 -0.09298 0.81220 D17 -3.12970 -0.00482 0.00000 -0.11402 -0.11504 3.03845 D18 -1.18238 0.00372 0.00000 -0.01725 -0.01667 -1.19905 Item Value Threshold Converged? Maximum Force 0.024022 0.000450 NO RMS Force 0.005124 0.000300 NO Maximum Displacement 0.137220 0.001800 NO RMS Displacement 0.041476 0.001200 NO Predicted change in Energy=-3.355369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013779 -0.011716 -0.010796 2 6 0 -0.012786 -0.013719 1.454504 3 6 0 1.255244 0.012837 2.196783 4 1 0 1.221444 -0.633895 3.082440 5 1 0 2.134933 -0.185553 1.583206 6 1 0 1.347875 1.036168 2.613190 7 6 0 -1.287188 -0.037053 2.191022 8 1 0 -1.311482 0.700826 3.001099 9 1 0 -2.166478 0.047058 1.550888 10 1 0 -1.345016 -1.028284 2.684150 11 1 0 -0.965245 0.046815 -0.484111 12 1 0 0.666236 0.808271 -0.358114 13 1 0 0.551044 -0.916333 -0.350452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465542 0.000000 3 C 2.532833 1.469552 0.000000 4 H 3.378412 2.134975 1.097175 0.000000 5 H 2.659014 2.158423 1.090728 1.811954 0.000000 6 H 3.124608 2.072731 1.108685 1.739337 1.781272 7 C 2.557569 1.472108 2.542928 2.728384 3.478851 8 H 3.366830 2.142228 2.776389 2.864229 3.830648 9 H 2.682504 2.156704 3.482317 3.779863 4.307817 10 H 3.184724 2.077549 2.843030 2.626956 3.745975 11 H 1.089009 2.160803 3.481223 4.238544 3.733483 12 H 1.103951 2.102931 2.739916 3.771672 2.629349 13 H 1.105600 2.095348 2.801367 3.509124 2.604184 6 7 8 9 10 6 H 0.000000 7 C 2.876385 0.000000 8 H 2.708340 1.096030 0.000000 9 H 3.802302 1.090871 1.805975 0.000000 10 H 3.393916 1.108629 1.758239 1.765062 0.000000 11 H 3.990316 2.695741 3.562906 2.363086 3.367186 12 H 3.056995 3.320923 3.899644 3.499714 4.083312 13 H 3.637358 3.257502 4.161382 3.453714 3.579998 11 12 13 11 H 0.000000 12 H 1.804832 0.000000 13 H 1.801291 1.728463 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.224186 -0.822528 -0.004446 2 6 0 0.001458 -0.014615 0.000551 3 6 0 0.107976 1.451016 0.013224 4 1 0 -0.650496 1.908125 0.660963 5 1 0 1.108824 1.823094 0.235826 6 1 0 -0.167895 1.789454 -1.005862 7 6 0 -1.327405 -0.647922 -0.011717 8 1 0 -1.998075 -0.190193 -0.747902 9 1 0 -1.296413 -1.732627 -0.123310 10 1 0 -1.780978 -0.441765 0.978651 11 1 0 1.060854 -1.895573 -0.092973 12 1 0 1.891747 -0.460670 -0.805776 13 1 0 1.795144 -0.595554 0.914707 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3272712 8.0943223 4.4336902 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.6609937220 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.13D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998378 -0.002204 0.000120 0.056892 Ang= -6.53 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.552373258 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000651062 -0.000501480 0.000672193 2 6 -0.001720661 0.001464096 -0.000448454 3 6 -0.001019613 0.002266954 0.001912991 4 1 0.000298921 -0.000401602 -0.000038831 5 1 0.000254023 -0.000448688 -0.000153535 6 1 0.000377891 -0.000420835 -0.000878259 7 6 -0.001125097 -0.006386579 -0.005306884 8 1 0.001265184 -0.000313896 0.002458693 9 1 0.000672318 0.003043910 -0.000365338 10 1 0.001013711 0.001865707 0.001944254 11 1 -0.000300330 -0.000056943 -0.000100859 12 1 -0.000037672 -0.000031654 0.000090890 13 1 -0.000329738 -0.000078989 0.000213139 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386579 RMS 0.001711795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264217 RMS 0.000867005 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.68D-03 DEPred=-3.36D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 5.0454D-01 7.5365D-01 Trust test= 1.10D+00 RLast= 2.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01147 0.01213 0.01214 0.01222 0.06634 Eigenvalues --- 0.06894 0.06962 0.07232 0.08020 0.08084 Eigenvalues --- 0.15952 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16366 0.24912 Eigenvalues --- 0.25071 0.29371 0.31123 0.31716 0.32590 Eigenvalues --- 0.32983 0.33332 0.33834 0.34399 0.35129 Eigenvalues --- 0.36172 0.36205 0.37494 RFO step: Lambda=-5.11004726D-04 EMin= 1.14707625D-02 Quartic linear search produced a step of 0.16835. Iteration 1 RMS(Cart)= 0.02982778 RMS(Int)= 0.00090281 Iteration 2 RMS(Cart)= 0.00092450 RMS(Int)= 0.00013708 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00013708 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76947 -0.00088 -0.00018 -0.00270 -0.00288 2.76659 R2 2.05793 0.00031 0.00056 0.00065 0.00122 2.05914 R3 2.08617 -0.00007 -0.00077 0.00025 -0.00052 2.08565 R4 2.08928 -0.00016 -0.00141 0.00037 -0.00104 2.08825 R5 2.77705 0.00037 0.00105 0.00048 0.00153 2.77858 R6 2.78188 -0.00219 0.00184 -0.00828 -0.00643 2.77545 R7 2.07336 0.00020 -0.00177 0.00187 0.00010 2.07346 R8 2.06118 0.00037 -0.00133 0.00216 0.00083 2.06200 R9 2.09511 -0.00069 -0.00296 -0.00052 -0.00348 2.09163 R10 2.07120 0.00158 -0.00326 0.00776 0.00450 2.07569 R11 2.06145 -0.00009 -0.01304 0.00844 -0.00460 2.05685 R12 2.09501 -0.00086 -0.01094 0.00399 -0.00695 2.08806 A1 2.00241 -0.00003 0.00001 -0.00058 -0.00057 2.00184 A2 1.90317 0.00001 -0.00029 0.00096 0.00066 1.90384 A3 1.89110 -0.00027 0.00049 -0.00275 -0.00226 1.88884 A4 1.93335 0.00009 -0.00014 0.00134 0.00121 1.93456 A5 1.92551 -0.00001 0.00010 -0.00137 -0.00128 1.92423 A6 1.79660 0.00024 -0.00018 0.00267 0.00249 1.79909 A7 2.08215 0.00040 -0.00198 0.00326 0.00125 2.08340 A8 2.11291 0.00039 0.00319 -0.00036 0.00281 2.11572 A9 2.08812 -0.00079 -0.00119 -0.00286 -0.00407 2.08406 A10 1.95034 0.00030 0.00170 0.00119 0.00287 1.95321 A11 1.99159 -0.00032 -0.00102 -0.00318 -0.00420 1.98739 A12 1.85301 0.00022 0.00261 0.00099 0.00358 1.85659 A13 1.95166 -0.00032 -0.00190 -0.00294 -0.00484 1.94682 A14 1.81673 0.00037 0.00049 0.00593 0.00637 1.82311 A15 1.88786 -0.00017 -0.00157 -0.00095 -0.00252 1.88535 A16 1.95876 -0.00146 -0.00553 -0.01355 -0.01916 1.93960 A17 1.98557 -0.00040 0.00806 -0.00449 0.00325 1.98881 A18 1.85654 0.00099 0.00282 0.00759 0.00997 1.86651 A19 1.94329 0.00052 -0.00429 0.00303 -0.00128 1.94201 A20 1.84629 -0.00177 -0.00956 -0.01617 -0.02591 1.82039 A21 1.86284 0.00226 0.00914 0.02520 0.03369 1.89654 D1 -3.06152 -0.00008 0.00294 -0.00307 -0.00013 -3.06166 D2 0.07626 0.00001 0.00030 0.00915 0.00945 0.08571 D3 -0.88171 0.00002 0.00253 -0.00095 0.00158 -0.88013 D4 2.25608 0.00010 -0.00011 0.01127 0.01117 2.26724 D5 1.06170 0.00017 0.00242 0.00127 0.00368 1.06538 D6 -2.08370 0.00025 -0.00022 0.01348 0.01326 -2.07043 D7 -2.45629 0.00018 -0.00159 -0.00908 -0.01065 -2.46694 D8 -0.22062 -0.00027 -0.00361 -0.01484 -0.01844 -0.23906 D9 1.85701 -0.00052 -0.00437 -0.01721 -0.02160 1.83542 D10 0.68905 0.00010 0.00105 -0.02113 -0.02007 0.66898 D11 2.92473 -0.00036 -0.00097 -0.02689 -0.02787 2.89686 D12 -1.28083 -0.00061 -0.00174 -0.02925 -0.03102 -1.31185 D13 -2.32557 -0.00126 -0.01301 -0.06044 -0.07337 -2.39894 D14 -0.09932 -0.00216 -0.01672 -0.07185 -0.08881 -0.18813 D15 1.94637 0.00104 -0.00016 -0.03855 -0.03852 1.90785 D16 0.81220 -0.00117 -0.01565 -0.04817 -0.06377 0.74843 D17 3.03845 -0.00207 -0.01937 -0.05958 -0.07921 2.95924 D18 -1.19905 0.00112 -0.00281 -0.02628 -0.02892 -1.22796 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.112211 0.001800 NO RMS Displacement 0.029877 0.001200 NO Predicted change in Energy=-3.800646D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014991 -0.016764 -0.012558 2 6 0 -0.016723 -0.011435 1.451106 3 6 0 1.248291 0.024878 2.199695 4 1 0 1.212543 -0.608370 3.095032 5 1 0 2.127857 -0.190988 1.591082 6 1 0 1.348508 1.054503 2.593300 7 6 0 -1.288268 -0.048936 2.185176 8 1 0 -1.276283 0.648335 3.033806 9 1 0 -2.164784 0.106438 1.558860 10 1 0 -1.360575 -1.047258 2.653200 11 1 0 -0.963468 0.034658 -0.489334 12 1 0 0.665823 0.803098 -0.362338 13 1 0 0.554451 -0.922737 -0.343217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464017 0.000000 3 C 2.533145 1.470362 0.000000 4 H 3.382491 2.137737 1.097229 0.000000 5 H 2.658235 2.156631 1.091166 1.809385 0.000000 6 H 3.117109 2.074774 1.106841 1.742231 1.778503 7 C 2.555299 1.468704 2.537675 2.719349 3.470308 8 H 3.374919 2.127610 2.730918 2.788783 3.791316 9 H 2.689972 2.153989 3.473673 3.778507 4.303053 10 H 3.171808 2.079398 2.856804 2.647409 3.745724 11 H 1.089653 2.159574 3.481789 4.242192 3.733006 12 H 1.103677 2.101883 2.740239 3.774196 2.634691 13 H 1.105052 2.091963 2.801033 3.514750 2.598572 6 7 8 9 10 6 H 0.000000 7 C 2.887340 0.000000 8 H 2.692312 1.098410 0.000000 9 H 3.783135 1.088436 1.805146 0.000000 10 H 3.429303 1.104953 1.739828 1.781950 0.000000 11 H 3.985969 2.695457 3.589843 2.375586 3.347202 12 H 3.043855 3.321787 3.915294 3.491228 4.077203 13 H 3.628103 3.248371 4.150197 3.474383 3.558278 11 12 13 11 H 0.000000 12 H 1.805885 0.000000 13 H 1.800565 1.729531 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291046 -0.714201 -0.002818 2 6 0 0.003469 -0.017430 -0.002327 3 6 0 -0.020942 1.452663 0.011708 4 1 0 -0.825649 1.842745 0.647470 5 1 0 0.939905 1.907897 0.257023 6 1 0 -0.298878 1.769915 -1.011619 7 6 0 -1.263842 -0.759709 -0.008336 8 1 0 -1.985542 -0.305414 -0.700628 9 1 0 -1.150845 -1.825344 -0.198984 10 1 0 -1.720442 -0.625367 0.988855 11 1 0 1.222202 -1.797961 -0.092639 12 1 0 1.928480 -0.293828 -0.799729 13 1 0 1.832385 -0.440580 0.920884 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3455224 8.1091133 4.4417980 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.7710332284 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.05D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999079 -0.001957 0.000525 -0.042855 Ang= -4.92 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.552831091 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000003938 0.000726821 -0.000015309 2 6 -0.000498926 -0.001179391 0.000356116 3 6 -0.000184077 0.000588454 0.000618000 4 1 -0.000133864 -0.000016794 0.000056192 5 1 0.000267134 -0.000145651 -0.000112710 6 1 0.000215420 0.000421936 -0.000451213 7 6 0.001323072 0.001244330 -0.000963229 8 1 0.000150512 -0.000335885 0.001109619 9 1 -0.000996617 0.000449250 -0.000686055 10 1 -0.000118007 -0.001270830 0.000238616 11 1 0.000056109 -0.000021180 -0.000025749 12 1 0.000006914 -0.000131058 -0.000237670 13 1 -0.000091608 -0.000330003 0.000113393 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323072 RMS 0.000572111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001261989 RMS 0.000380364 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-04 DEPred=-3.80D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.4853D-01 5.3658D-01 Trust test= 1.20D+00 RLast= 1.79D-01 DXMaxT set to 5.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00692 0.01214 0.01219 0.01241 0.06875 Eigenvalues --- 0.06926 0.07193 0.07875 0.08029 0.08435 Eigenvalues --- 0.15961 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16255 0.16586 0.24999 Eigenvalues --- 0.25070 0.29782 0.31695 0.32362 0.32661 Eigenvalues --- 0.32982 0.33357 0.34100 0.35084 0.35216 Eigenvalues --- 0.36147 0.36320 0.37529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.35432952D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.40787 -0.40787 Iteration 1 RMS(Cart)= 0.03614743 RMS(Int)= 0.00102592 Iteration 2 RMS(Cart)= 0.00105959 RMS(Int)= 0.00003196 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76659 0.00016 -0.00118 0.00097 -0.00020 2.76639 R2 2.05914 -0.00004 0.00050 -0.00018 0.00031 2.05946 R3 2.08565 -0.00002 -0.00021 -0.00022 -0.00043 2.08522 R4 2.08825 0.00020 -0.00042 0.00060 0.00017 2.08842 R5 2.77858 0.00022 0.00062 0.00088 0.00150 2.78008 R6 2.77545 -0.00046 -0.00262 -0.00035 -0.00297 2.77248 R7 2.07346 0.00006 0.00004 -0.00025 -0.00020 2.07326 R8 2.06200 0.00031 0.00034 0.00074 0.00108 2.06309 R9 2.09163 0.00026 -0.00142 0.00082 -0.00060 2.09102 R10 2.07569 0.00064 0.00183 0.00116 0.00300 2.07869 R11 2.05685 0.00126 -0.00188 0.00289 0.00101 2.05785 R12 2.08806 0.00126 -0.00283 0.00395 0.00112 2.08918 A1 2.00184 0.00002 -0.00023 0.00007 -0.00017 2.00167 A2 1.90384 0.00048 0.00027 0.00491 0.00518 1.90902 A3 1.88884 -0.00039 -0.00092 -0.00369 -0.00461 1.88423 A4 1.93456 -0.00014 0.00049 0.00003 0.00051 1.93507 A5 1.92423 -0.00001 -0.00052 -0.00167 -0.00221 1.92203 A6 1.79909 0.00003 0.00102 0.00033 0.00135 1.80044 A7 2.08340 0.00009 0.00051 -0.00016 0.00033 2.08373 A8 2.11572 -0.00012 0.00115 -0.00019 0.00094 2.11665 A9 2.08406 0.00002 -0.00166 0.00041 -0.00126 2.08279 A10 1.95321 -0.00009 0.00117 -0.00001 0.00115 1.95435 A11 1.98739 0.00006 -0.00171 0.00032 -0.00139 1.98600 A12 1.85659 -0.00017 0.00146 -0.00149 -0.00003 1.85656 A13 1.94682 0.00004 -0.00197 0.00077 -0.00120 1.94561 A14 1.82311 0.00031 0.00260 0.00312 0.00570 1.82881 A15 1.88535 -0.00014 -0.00103 -0.00273 -0.00376 1.88159 A16 1.93960 0.00039 -0.00782 0.00554 -0.00232 1.93727 A17 1.98881 0.00006 0.00132 0.00297 0.00421 1.99302 A18 1.86651 -0.00036 0.00407 -0.00568 -0.00172 1.86480 A19 1.94201 0.00009 -0.00052 0.00281 0.00226 1.94426 A20 1.82039 -0.00028 -0.01057 -0.00313 -0.01377 1.80662 A21 1.89654 0.00004 0.01374 -0.00376 0.00984 1.90638 D1 -3.06166 -0.00002 -0.00005 0.01429 0.01424 -3.04742 D2 0.08571 -0.00013 0.00386 0.00016 0.00402 0.08973 D3 -0.88013 0.00020 0.00064 0.01833 0.01898 -0.86114 D4 2.26724 0.00009 0.00455 0.00420 0.00876 2.27601 D5 1.06538 0.00028 0.00150 0.01927 0.02076 1.08615 D6 -2.07043 0.00017 0.00541 0.00514 0.01054 -2.05989 D7 -2.46694 -0.00024 -0.00434 -0.03117 -0.03551 -2.50245 D8 -0.23906 -0.00021 -0.00752 -0.02984 -0.03736 -0.27642 D9 1.83542 -0.00046 -0.00881 -0.03402 -0.04283 1.79259 D10 0.66898 -0.00013 -0.00819 -0.01730 -0.02548 0.64350 D11 2.89686 -0.00010 -0.01137 -0.01597 -0.02733 2.86953 D12 -1.31185 -0.00036 -0.01265 -0.02015 -0.03280 -1.34465 D13 -2.39894 -0.00071 -0.02992 -0.04405 -0.07396 -2.47290 D14 -0.18813 -0.00021 -0.03622 -0.03314 -0.06941 -0.25754 D15 1.90785 -0.00038 -0.01571 -0.03997 -0.05565 1.85220 D16 0.74843 -0.00082 -0.02601 -0.05818 -0.08418 0.66426 D17 2.95924 -0.00032 -0.03231 -0.04728 -0.07963 2.87961 D18 -1.22796 -0.00049 -0.01179 -0.05410 -0.06587 -1.29384 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.116505 0.001800 NO RMS Displacement 0.036166 0.001200 NO Predicted change in Energy=-1.488592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016261 -0.020615 -0.012770 2 6 0 -0.017936 -0.015172 1.450731 3 6 0 1.245705 0.037574 2.202218 4 1 0 1.205071 -0.567135 3.116739 5 1 0 2.125289 -0.203756 1.602231 6 1 0 1.354034 1.079884 2.557524 7 6 0 -1.288572 -0.055744 2.183068 8 1 0 -1.250048 0.586683 3.075140 9 1 0 -2.162857 0.164454 1.572336 10 1 0 -1.384397 -1.074264 2.602190 11 1 0 -0.961539 0.032237 -0.491119 12 1 0 0.671595 0.793545 -0.366724 13 1 0 0.549756 -0.932269 -0.337753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463911 0.000000 3 C 2.533987 1.471158 0.000000 4 H 3.392016 2.139156 1.097120 0.000000 5 H 2.662662 2.156834 1.091738 1.809027 0.000000 6 H 3.099540 2.075197 1.106521 1.745733 1.776275 7 C 2.554511 1.467132 2.536067 2.711368 3.466083 8 H 3.392276 2.125801 2.700426 2.713049 3.766584 9 H 2.700993 2.155861 3.468594 3.776684 4.304030 10 H 3.148020 2.077196 2.883331 2.688361 3.751746 11 H 1.089818 2.159494 3.482243 4.250892 3.737154 12 H 1.103451 2.105379 2.738714 3.777639 2.642843 13 H 1.105144 2.088544 2.806491 3.535006 2.603186 6 7 8 9 10 6 H 0.000000 7 C 2.900558 0.000000 8 H 2.700448 1.099995 0.000000 9 H 3.765253 1.088970 1.808291 0.000000 10 H 3.484445 1.105544 1.732188 1.789140 0.000000 11 H 3.969089 2.695546 3.620615 2.391337 3.312358 12 H 3.016444 3.326407 3.947395 3.491393 4.065742 13 H 3.616386 3.240722 4.146606 3.494210 3.521984 11 12 13 11 H 0.000000 12 H 1.806153 0.000000 13 H 1.799390 1.730352 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307995 -0.683141 -0.003281 2 6 0 0.003755 -0.018330 0.000975 3 6 0 -0.057320 1.451529 0.010443 4 1 0 -0.890246 1.823923 0.619729 5 1 0 0.884619 1.929661 0.286183 6 1 0 -0.303585 1.760144 -1.023239 7 6 0 -1.244292 -0.789528 -0.009591 8 1 0 -2.001886 -0.304671 -0.642801 9 1 0 -1.118414 -1.838568 -0.273266 10 1 0 -1.673359 -0.718552 1.006820 11 1 0 1.265823 -1.767532 -0.103388 12 1 0 1.942232 -0.240075 -0.790071 13 1 0 1.833994 -0.407509 0.928756 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3480602 8.1110662 4.4430099 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.7774256809 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.002443 0.000431 -0.011778 Ang= -1.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.553057748 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000093460 0.000195248 -0.000342367 2 6 0.000012708 0.000631161 0.000466889 3 6 -0.000106412 -0.001223897 0.000055094 4 1 -0.000130132 0.000296248 0.000149230 5 1 0.000107926 0.000028069 -0.000088352 6 1 -0.000160667 0.000630939 -0.000361838 7 6 0.002204549 0.003310631 0.002323101 8 1 -0.000231138 -0.000482384 -0.000263499 9 1 -0.000871374 -0.000840580 -0.000703117 10 1 -0.000710717 -0.001932879 -0.001182044 11 1 0.000058591 -0.000033669 0.000042235 12 1 -0.000013625 -0.000235648 0.000007706 13 1 -0.000066250 -0.000343239 -0.000103037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003310631 RMS 0.000910918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001392609 RMS 0.000497634 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.27D-04 DEPred=-1.49D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 9.0241D-01 5.9822D-01 Trust test= 1.52D+00 RLast= 1.99D-01 DXMaxT set to 5.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00217 0.01214 0.01225 0.01389 0.06906 Eigenvalues --- 0.06960 0.07158 0.07981 0.08029 0.12579 Eigenvalues --- 0.15952 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16082 0.16551 0.18018 0.25072 Eigenvalues --- 0.25137 0.29899 0.31496 0.32114 0.32700 Eigenvalues --- 0.32977 0.33395 0.34165 0.34426 0.35145 Eigenvalues --- 0.36174 0.36678 0.37445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.64226174D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60900 -0.28838 -0.32061 Iteration 1 RMS(Cart)= 0.07245924 RMS(Int)= 0.00401494 Iteration 2 RMS(Cart)= 0.00414563 RMS(Int)= 0.00004373 Iteration 3 RMS(Cart)= 0.00001072 RMS(Int)= 0.00004289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76639 0.00039 -0.00105 0.00115 0.00010 2.76649 R2 2.05946 -0.00008 0.00058 0.00000 0.00058 2.06004 R3 2.08522 -0.00019 -0.00043 -0.00105 -0.00147 2.08375 R4 2.08842 0.00029 -0.00023 0.00098 0.00076 2.08918 R5 2.78008 -0.00038 0.00141 -0.00038 0.00102 2.78111 R6 2.77248 -0.00025 -0.00387 -0.00237 -0.00624 2.76624 R7 2.07326 -0.00004 -0.00009 -0.00046 -0.00055 2.07271 R8 2.06309 0.00013 0.00092 0.00087 0.00179 2.06488 R9 2.09102 0.00047 -0.00149 0.00105 -0.00044 2.09058 R10 2.07869 -0.00050 0.00327 -0.00066 0.00261 2.08130 R11 2.05785 0.00093 -0.00086 0.00252 0.00166 2.05952 R12 2.08918 0.00139 -0.00155 0.00490 0.00335 2.09253 A1 2.00167 -0.00005 -0.00029 -0.00064 -0.00096 2.00071 A2 1.90902 0.00015 0.00337 0.00433 0.00770 1.91672 A3 1.88423 -0.00003 -0.00353 -0.00306 -0.00661 1.87762 A4 1.93507 0.00003 0.00070 0.00121 0.00189 1.93696 A5 1.92203 -0.00009 -0.00175 -0.00289 -0.00468 1.91734 A6 1.80044 0.00000 0.00162 0.00111 0.00275 1.80319 A7 2.08373 0.00018 0.00060 0.00089 0.00147 2.08521 A8 2.11665 -0.00034 0.00147 -0.00069 0.00076 2.11741 A9 2.08279 0.00015 -0.00207 -0.00014 -0.00224 2.08055 A10 1.95435 0.00016 0.00162 0.00334 0.00495 1.95931 A11 1.98600 0.00012 -0.00220 0.00038 -0.00184 1.98416 A12 1.85656 -0.00079 0.00113 -0.00724 -0.00614 1.85042 A13 1.94561 0.00014 -0.00228 0.00236 0.00007 1.94568 A14 1.82881 0.00024 0.00552 0.00435 0.00985 1.83866 A15 1.88159 0.00008 -0.00310 -0.00374 -0.00687 1.87472 A16 1.93727 0.00100 -0.00756 0.01030 0.00265 1.93993 A17 1.99302 -0.00021 0.00360 0.00011 0.00361 1.99663 A18 1.86480 -0.00086 0.00215 -0.01016 -0.00814 1.85665 A19 1.94426 0.00019 0.00096 0.00716 0.00807 1.95234 A20 1.80662 0.00072 -0.01669 0.00069 -0.01613 1.79049 A21 1.90638 -0.00086 0.01680 -0.00943 0.00722 1.91360 D1 -3.04742 -0.00009 0.00863 0.00775 0.01638 -3.03103 D2 0.08973 0.00011 0.00548 0.02187 0.02737 0.11710 D3 -0.86114 0.00003 0.01207 0.01240 0.02448 -0.83666 D4 2.27601 0.00023 0.00892 0.02653 0.03546 2.31147 D5 1.08615 0.00009 0.01383 0.01426 0.02806 1.11421 D6 -2.05989 0.00029 0.01067 0.02839 0.03904 -2.02085 D7 -2.50245 -0.00031 -0.02504 -0.03565 -0.06068 -2.56313 D8 -0.27642 0.00013 -0.02867 -0.02917 -0.05785 -0.33427 D9 1.79259 -0.00022 -0.03301 -0.03836 -0.07136 1.72123 D10 0.64350 -0.00049 -0.02195 -0.04949 -0.07144 0.57206 D11 2.86953 -0.00005 -0.02558 -0.04302 -0.06861 2.80092 D12 -1.34465 -0.00040 -0.02992 -0.05220 -0.08211 -1.42676 D13 -2.47290 -0.00047 -0.06856 -0.09067 -0.15920 -2.63209 D14 -0.25754 0.00048 -0.07074 -0.07203 -0.14280 -0.40035 D15 1.85220 -0.00134 -0.04624 -0.09099 -0.13723 1.71497 D16 0.66426 -0.00028 -0.07171 -0.07655 -0.14823 0.51602 D17 2.87961 0.00067 -0.07389 -0.05791 -0.13184 2.74777 D18 -1.29384 -0.00115 -0.04939 -0.07688 -0.12626 -1.42010 Item Value Threshold Converged? Maximum Force 0.001393 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.247544 0.001800 NO RMS Displacement 0.072517 0.001200 NO Predicted change in Energy=-2.426385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017612 -0.026910 -0.011300 2 6 0 -0.019350 -0.007265 1.452065 3 6 0 1.241780 0.063098 2.207377 4 1 0 1.187624 -0.481216 3.158072 5 1 0 2.118536 -0.232846 1.626272 6 1 0 1.372226 1.125886 2.485483 7 6 0 -1.286906 -0.064414 2.182024 8 1 0 -1.211857 0.455688 3.149954 9 1 0 -2.152003 0.268166 1.608639 10 1 0 -1.425106 -1.120321 2.485526 11 1 0 -0.959526 0.029576 -0.491283 12 1 0 0.684846 0.770180 -0.379175 13 1 0 0.534486 -0.954201 -0.319845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463963 0.000000 3 C 2.535589 1.471699 0.000000 4 H 3.408847 2.142867 1.096829 0.000000 5 H 2.671691 2.156802 1.092688 1.809612 0.000000 6 H 3.065590 2.070862 1.106290 1.751922 1.772392 7 C 2.552223 1.463832 2.532026 2.692525 3.454601 8 H 3.426079 2.125847 2.657614 2.575920 3.726554 9 H 2.723692 2.156058 3.452289 3.757050 4.299864 10 H 3.084010 2.069561 2.930892 2.772567 3.752776 11 H 1.090126 2.159141 3.482763 4.264851 3.745314 12 H 1.102672 2.110392 2.738684 3.785617 2.661456 13 H 1.105544 2.084008 2.814607 3.570184 2.610927 6 7 8 9 10 6 H 0.000000 7 C 2.929144 0.000000 8 H 2.751031 1.101374 0.000000 9 H 3.731585 1.089850 1.815128 0.000000 10 H 3.587549 1.107318 1.723584 1.795886 0.000000 11 H 3.937017 2.694918 3.674758 2.426643 3.224968 12 H 2.967371 3.338277 4.018848 3.500162 4.028946 13 H 3.591440 3.220022 4.132434 3.525685 3.426033 11 12 13 11 H 0.000000 12 H 1.806937 0.000000 13 H 1.797021 1.731940 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336723 -0.624295 -0.002901 2 6 0 0.003896 -0.018690 -0.004465 3 6 0 -0.125384 1.447246 0.010212 4 1 0 -1.011827 1.780654 0.563468 5 1 0 0.775699 1.963967 0.349350 6 1 0 -0.304678 1.748466 -1.039073 7 6 0 -1.206144 -0.842429 -0.012180 8 1 0 -2.037622 -0.322492 -0.513512 9 1 0 -1.062654 -1.849563 -0.403157 10 1 0 -1.553567 -0.896778 1.037818 11 1 0 1.343656 -1.707694 -0.123618 12 1 0 1.969161 -0.138170 -0.764209 13 1 0 1.827286 -0.349385 0.948939 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3533903 8.1214191 4.4484884 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8202675681 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 -0.004866 0.000575 -0.022119 Ang= -2.60 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.553298293 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000205455 0.000354133 -0.000866024 2 6 0.001383593 -0.000251180 0.000564350 3 6 -0.000131132 -0.002854718 -0.000824263 4 1 -0.000253368 0.000751496 0.000014048 5 1 -0.000051770 0.000428772 -0.000099876 6 1 -0.000352802 0.001055209 0.000035825 7 6 0.003365857 0.005175816 0.008021312 8 1 -0.001081925 0.000225063 -0.002359445 9 1 -0.001132913 -0.002285525 -0.001005791 10 1 -0.001462674 -0.002146724 -0.003517556 11 1 0.000101312 0.000058510 0.000094168 12 1 -0.000065936 -0.000268788 0.000030075 13 1 -0.000112789 -0.000242063 -0.000086821 ------------------------------------------------------------------- Cartesian Forces: Max 0.008021312 RMS 0.001962408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002362526 RMS 0.000963850 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -2.41D-04 DEPred=-2.43D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.0061D+00 1.1796D+00 Trust test= 9.91D-01 RLast= 3.93D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00200 0.01220 0.01225 0.01389 0.06905 Eigenvalues --- 0.06949 0.07176 0.07988 0.08042 0.13925 Eigenvalues --- 0.15930 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16086 0.16550 0.19957 0.25085 Eigenvalues --- 0.25498 0.29879 0.31356 0.32051 0.32658 Eigenvalues --- 0.32975 0.33396 0.34235 0.34848 0.35156 Eigenvalues --- 0.36191 0.36701 0.40585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.18630302D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09203 -1.72979 -0.38553 1.02329 Iteration 1 RMS(Cart)= 0.04833276 RMS(Int)= 0.00204204 Iteration 2 RMS(Cart)= 0.00190467 RMS(Int)= 0.00012592 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00012591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76649 0.00082 0.00319 -0.00039 0.00280 2.76929 R2 2.06004 -0.00013 -0.00081 0.00078 -0.00003 2.06001 R3 2.08375 -0.00025 -0.00080 -0.00082 -0.00162 2.08212 R4 2.08918 0.00018 0.00177 -0.00118 0.00059 2.08977 R5 2.78111 -0.00115 -0.00141 -0.00308 -0.00448 2.77662 R6 2.76624 0.00080 0.00167 -0.00181 -0.00015 2.76610 R7 2.07271 -0.00035 -0.00057 -0.00132 -0.00190 2.07081 R8 2.06488 -0.00011 0.00042 0.00006 0.00048 2.06536 R9 2.09058 0.00098 0.00347 0.00072 0.00419 2.09478 R10 2.08130 -0.00204 -0.00367 -0.00377 -0.00744 2.07386 R11 2.05952 0.00073 0.00588 -0.00168 0.00420 2.06371 R12 2.09253 0.00126 0.01006 -0.00405 0.00601 2.09853 A1 2.00071 -0.00011 -0.00036 -0.00148 -0.00183 1.99888 A2 1.91672 0.00013 0.00442 0.00091 0.00533 1.92205 A3 1.87762 0.00004 -0.00196 -0.00174 -0.00369 1.87393 A4 1.93696 0.00001 0.00050 0.00045 0.00095 1.93792 A5 1.91734 -0.00005 -0.00240 -0.00070 -0.00308 1.91426 A6 1.80319 0.00000 -0.00041 0.00294 0.00252 1.80571 A7 2.08521 0.00018 0.00011 0.00207 0.00217 2.08737 A8 2.11741 -0.00090 -0.00264 -0.00263 -0.00529 2.11212 A9 2.08055 0.00071 0.00252 0.00062 0.00312 2.08368 A10 1.95931 0.00015 0.00174 0.00340 0.00513 1.96444 A11 1.98416 0.00024 0.00318 -0.00082 0.00230 1.98646 A12 1.85042 -0.00103 -0.01035 -0.00315 -0.01347 1.83694 A13 1.94568 0.00039 0.00580 0.00232 0.00805 1.95374 A14 1.83866 0.00000 0.00060 0.00029 0.00098 1.83964 A15 1.87472 0.00015 -0.00253 -0.00261 -0.00517 1.86955 A16 1.93993 0.00198 0.02399 0.00323 0.02725 1.96717 A17 1.99663 -0.00044 -0.00206 -0.00794 -0.01026 1.98636 A18 1.85665 -0.00172 -0.01800 -0.00414 -0.02202 1.83463 A19 1.95234 -0.00008 0.00869 -0.00038 0.00806 1.96040 A20 1.79049 0.00236 0.01768 0.01163 0.02980 1.82029 A21 1.91360 -0.00201 -0.03287 -0.00053 -0.03362 1.87997 D1 -3.03103 0.00004 0.00894 0.01796 0.02690 -3.00413 D2 0.11710 0.00012 0.01765 0.00849 0.02613 0.14323 D3 -0.83666 0.00008 0.01301 0.01816 0.03117 -0.80549 D4 2.31147 0.00015 0.02171 0.00870 0.03039 2.34186 D5 1.11421 0.00016 0.01363 0.02114 0.03479 1.14900 D6 -2.02085 0.00023 0.02234 0.01168 0.03402 -1.98683 D7 -2.56313 -0.00051 -0.03273 -0.01417 -0.04695 -2.61008 D8 -0.33427 0.00036 -0.02048 -0.00869 -0.02915 -0.36342 D9 1.72123 0.00001 -0.02851 -0.01439 -0.04284 1.67839 D10 0.57206 -0.00058 -0.04123 -0.00492 -0.04621 0.52585 D11 2.80092 0.00029 -0.02898 0.00056 -0.02841 2.77250 D12 -1.42676 -0.00006 -0.03701 -0.00514 -0.04210 -1.46887 D13 -2.63209 0.00041 -0.05161 -0.02879 -0.08070 -2.71279 D14 -0.40035 0.00166 -0.02080 -0.03318 -0.05399 -0.45433 D15 1.71497 -0.00235 -0.07495 -0.04169 -0.11634 1.59863 D16 0.51602 0.00049 -0.04294 -0.03824 -0.08147 0.43455 D17 2.74777 0.00174 -0.01213 -0.04263 -0.05476 2.69301 D18 -1.42010 -0.00228 -0.06628 -0.05114 -0.11712 -1.53722 Item Value Threshold Converged? Maximum Force 0.002363 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.194268 0.001800 NO RMS Displacement 0.048279 0.001200 NO Predicted change in Energy=-3.154690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015452 -0.031236 -0.003791 2 6 0 -0.013550 -0.004571 1.461122 3 6 0 1.247659 0.076478 2.210588 4 1 0 1.190278 -0.421537 3.185022 5 1 0 2.122165 -0.244321 1.638881 6 1 0 1.383227 1.152983 2.437632 7 6 0 -1.280559 -0.064679 2.191639 8 1 0 -1.214038 0.380321 3.192600 9 1 0 -2.134308 0.313638 1.625418 10 1 0 -1.453709 -1.144821 2.382724 11 1 0 -0.963585 0.044048 -0.477247 12 1 0 0.699150 0.744829 -0.383622 13 1 0 0.504180 -0.975711 -0.307156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465443 0.000000 3 C 2.536417 1.469326 0.000000 4 H 3.420684 2.143570 1.095826 0.000000 5 H 2.679929 2.156469 1.092942 1.813939 0.000000 6 H 3.038705 2.060216 1.108508 1.753549 1.771014 7 C 2.549642 1.463755 2.532227 2.686855 3.452006 8 H 3.449340 2.141805 2.667700 2.534515 3.732891 9 H 2.719325 2.150782 3.440403 3.745093 4.292909 10 H 3.015619 2.055134 2.969611 2.856131 3.761791 11 H 1.090111 2.159214 3.480677 4.274121 3.752734 12 H 1.101813 2.114858 2.734498 3.786402 2.663439 13 H 1.105857 2.082778 2.828232 3.601825 2.634362 6 7 8 9 10 6 H 0.000000 7 C 2.939212 0.000000 8 H 2.812965 1.097440 0.000000 9 H 3.706379 1.092070 1.818627 0.000000 10 H 3.651180 1.110496 1.743387 1.778716 0.000000 11 H 3.903048 2.689841 3.693723 2.421667 3.135772 12 H 2.931557 3.347614 4.072165 3.500094 3.982242 13 H 3.583004 3.203006 4.127880 3.515521 3.331273 11 12 13 11 H 0.000000 12 H 1.806806 0.000000 13 H 1.795320 1.733239 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316451 -0.659216 -0.005275 2 6 0 0.000912 -0.013553 -0.005286 3 6 0 -0.087719 1.452984 0.012987 4 1 0 -0.987100 1.813359 0.524922 5 1 0 0.816265 1.945208 0.380479 6 1 0 -0.213237 1.750721 -1.047384 7 6 0 -1.228862 -0.807354 -0.016011 8 1 0 -2.082575 -0.260379 -0.435971 9 1 0 -1.110715 -1.797335 -0.461652 10 1 0 -1.492387 -0.947556 1.053614 11 1 0 1.290769 -1.738660 -0.155213 12 1 0 1.977215 -0.173360 -0.741024 13 1 0 1.797077 -0.429170 0.963743 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3322201 8.1492469 4.4517603 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8418333552 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.003492 -0.000389 0.012716 Ang= -1.51 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.553796851 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000059716 -0.000438320 -0.000551862 2 6 0.000906340 0.001280019 0.000708516 3 6 -0.000108983 -0.001546470 -0.000553519 4 1 0.000008340 0.000330062 -0.000005566 5 1 -0.000027251 0.000309978 -0.000006164 6 1 -0.000270877 0.000380727 0.000059249 7 6 0.001210179 0.001456583 0.004046203 8 1 -0.000237251 0.000214856 -0.001377366 9 1 -0.000484366 -0.001145051 -0.000259306 10 1 -0.000880109 -0.000525669 -0.002070834 11 1 0.000033339 0.000013202 0.000022683 12 1 -0.000039547 -0.000181568 0.000187225 13 1 -0.000169529 -0.000148346 -0.000199258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004046203 RMS 0.000956373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001341311 RMS 0.000489904 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.99D-04 DEPred=-3.15D-04 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.6920D+00 7.6823D-01 Trust test= 1.58D+00 RLast= 2.56D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.01167 0.01241 0.01404 0.04863 Eigenvalues --- 0.06888 0.06957 0.07023 0.08007 0.08095 Eigenvalues --- 0.15683 0.15960 0.15999 0.16000 0.16000 Eigenvalues --- 0.16011 0.16076 0.16323 0.16616 0.24790 Eigenvalues --- 0.25094 0.29603 0.30986 0.31678 0.32601 Eigenvalues --- 0.32971 0.33107 0.33453 0.34291 0.35134 Eigenvalues --- 0.35963 0.36192 0.36906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.99172418D-05. DidBck=F Rises=F En-DIIS coefs: 0.87902 0.00000 0.00000 0.00000 0.12098 Iteration 1 RMS(Cart)= 0.07552397 RMS(Int)= 0.00490603 Iteration 2 RMS(Cart)= 0.00473599 RMS(Int)= 0.00017397 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00017361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76929 0.00055 0.00002 0.00421 0.00423 2.77352 R2 2.06001 -0.00004 -0.00025 0.00047 0.00022 2.06023 R3 2.08212 -0.00022 0.00049 -0.00327 -0.00278 2.07934 R4 2.08977 0.00011 -0.00006 0.00093 0.00087 2.09063 R5 2.77662 -0.00063 0.00005 -0.00561 -0.00556 2.77107 R6 2.76610 0.00051 0.00191 -0.00238 -0.00047 2.76562 R7 2.07081 -0.00016 0.00031 -0.00276 -0.00245 2.06836 R8 2.06536 -0.00011 -0.00051 0.00108 0.00057 2.06593 R9 2.09478 0.00035 0.00004 0.00421 0.00425 2.09902 R10 2.07386 -0.00118 -0.00032 -0.00936 -0.00968 2.06418 R11 2.06371 0.00012 -0.00027 0.00396 0.00369 2.06740 R12 2.09853 0.00029 -0.00043 0.00581 0.00539 2.10392 A1 1.99888 -0.00004 0.00043 -0.00284 -0.00241 1.99648 A2 1.92205 -0.00017 -0.00228 0.00769 0.00541 1.92746 A3 1.87393 0.00027 0.00208 -0.00496 -0.00289 1.87104 A4 1.93792 0.00010 -0.00055 0.00252 0.00197 1.93989 A5 1.91426 -0.00016 0.00136 -0.00741 -0.00604 1.90822 A6 1.80571 0.00002 -0.00110 0.00535 0.00424 1.80995 A7 2.08737 0.00000 -0.00063 0.00270 0.00201 2.08938 A8 2.11212 -0.00051 0.00009 -0.00702 -0.00699 2.10514 A9 2.08368 0.00051 0.00054 0.00420 0.00467 2.08835 A10 1.96444 0.00022 -0.00171 0.01046 0.00869 1.97313 A11 1.98646 0.00018 0.00062 0.00271 0.00324 1.98971 A12 1.83694 -0.00059 0.00194 -0.02028 -0.01834 1.81860 A13 1.95374 0.00009 -0.00025 0.00932 0.00895 1.96269 A14 1.83964 -0.00006 -0.00277 0.00463 0.00189 1.84153 A15 1.86955 0.00008 0.00222 -0.01015 -0.00796 1.86159 A16 1.96717 0.00045 -0.00102 0.02798 0.02686 1.99404 A17 1.98636 0.00010 -0.00010 -0.00822 -0.00875 1.97761 A18 1.83463 -0.00070 0.00265 -0.02895 -0.02667 1.80795 A19 1.96040 -0.00001 -0.00207 0.01217 0.00993 1.97032 A20 1.82029 0.00134 0.00315 0.03276 0.03595 1.85624 A21 1.87997 -0.00122 -0.00207 -0.03938 -0.04227 1.83770 D1 -3.00413 0.00001 -0.00694 0.04018 0.03327 -2.97086 D2 0.14323 0.00021 -0.00810 0.06306 0.05493 0.19815 D3 -0.80549 -0.00003 -0.00922 0.04774 0.03855 -0.76695 D4 2.34186 0.00017 -0.01038 0.07062 0.06020 2.40206 D5 1.14900 0.00005 -0.01056 0.05515 0.04463 1.19363 D6 -1.98683 0.00025 -0.01172 0.07803 0.06629 -1.92054 D7 -2.61008 -0.00011 0.01860 -0.06329 -0.04469 -2.65477 D8 -0.36342 0.00037 0.01728 -0.03838 -0.02103 -0.38445 D9 1.67839 0.00019 0.02161 -0.06213 -0.04046 1.63794 D10 0.52585 -0.00031 0.01974 -0.08582 -0.06618 0.45967 D11 2.77250 0.00017 0.01842 -0.06091 -0.04251 2.72999 D12 -1.46887 -0.00001 0.02275 -0.08467 -0.06194 -1.53081 D13 -2.71279 0.00007 0.04684 -0.19879 -0.15201 -2.86480 D14 -0.45433 0.00056 0.04295 -0.16336 -0.12068 -0.57502 D15 1.59863 -0.00133 0.04207 -0.23421 -0.19177 1.40685 D16 0.43455 0.00027 0.04569 -0.17596 -0.13036 0.30419 D17 2.69301 0.00076 0.04179 -0.14052 -0.09903 2.59398 D18 -1.53722 -0.00112 0.04091 -0.21138 -0.17012 -1.70734 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.308543 0.001800 NO RMS Displacement 0.075377 0.001200 NO Predicted change in Energy=-2.587578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013733 -0.042701 0.006926 2 6 0 -0.007169 0.007707 1.473595 3 6 0 1.254110 0.101507 2.215661 4 1 0 1.196468 -0.338563 3.216166 5 1 0 2.126300 -0.246661 1.655977 6 1 0 1.394228 1.191347 2.378120 7 6 0 -1.273022 -0.069200 2.204038 8 1 0 -1.208588 0.246344 3.247797 9 1 0 -2.109285 0.392469 1.670739 10 1 0 -1.500330 -1.158987 2.219450 11 1 0 -0.965886 0.057309 -0.460985 12 1 0 0.722142 0.698278 -0.392891 13 1 0 0.459660 -1.013427 -0.280782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467683 0.000000 3 C 2.537289 1.466385 0.000000 4 H 3.433018 2.145973 1.094529 0.000000 5 H 2.687732 2.156306 1.093245 1.818578 0.000000 6 H 3.008521 2.045258 1.110756 1.755578 1.767849 7 C 2.546319 1.463505 2.532917 2.682413 3.447790 8 H 3.475753 2.155957 2.674166 2.475360 3.728059 9 H 2.732189 2.146113 3.419653 3.721660 4.283560 10 H 2.904091 2.036420 3.029158 2.989859 3.781836 11 H 1.090228 2.159675 3.477753 4.284148 3.759725 12 H 1.100339 2.119564 2.728309 3.784880 2.657523 13 H 1.106316 2.082902 2.847184 3.636891 2.667705 6 7 8 9 10 6 H 0.000000 7 C 2.955251 0.000000 8 H 2.902416 1.092316 0.000000 9 H 3.662403 1.094021 1.822010 0.000000 10 H 3.731985 1.113347 1.765663 1.754686 0.000000 11 H 3.862213 2.685644 3.721518 2.442118 2.991612 12 H 2.893669 3.363591 4.145669 3.516969 3.900403 13 H 3.578296 3.173024 4.101335 3.519156 3.180238 11 12 13 11 H 0.000000 12 H 1.806907 0.000000 13 H 1.791963 1.735338 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261831 -0.750141 -0.007079 2 6 0 -0.003451 -0.006429 -0.014059 3 6 0 0.014952 1.459506 0.017257 4 1 0 -0.878032 1.889505 0.481665 5 1 0 0.939407 1.884181 0.417530 6 1 0 -0.034588 1.755502 -1.052187 7 6 0 -1.284219 -0.714573 -0.017462 8 1 0 -2.139281 -0.093931 -0.294636 9 1 0 -1.252881 -1.663280 -0.561387 10 1 0 -1.431986 -0.993032 1.050324 11 1 0 1.157433 -1.818020 -0.200296 12 1 0 1.981847 -0.289842 -0.700223 13 1 0 1.723399 -0.601258 0.987266 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3036915 8.1908761 4.4555458 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8850735798 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.89D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999370 -0.005900 -0.000927 0.034972 Ang= -4.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554000298 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000311908 0.000184880 -0.000225651 2 6 0.000292361 -0.000734531 0.001006618 3 6 0.000028934 0.000809391 -0.000651236 4 1 0.000074099 -0.000217484 -0.000070136 5 1 -0.000052383 0.000153979 -0.000009131 6 1 0.000062882 -0.000060919 0.000382789 7 6 0.000159388 -0.001877673 -0.000561875 8 1 0.000113812 0.000730533 0.000025575 9 1 -0.000224818 0.000387570 0.000079186 10 1 -0.000418822 0.000623190 -0.000027080 11 1 -0.000084056 0.000015003 -0.000073048 12 1 -0.000037299 -0.000011810 -0.000049433 13 1 -0.000226007 -0.000002129 0.000173421 ------------------------------------------------------------------- Cartesian Forces: Max 0.001877673 RMS 0.000464717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942645 RMS 0.000284557 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.03D-04 DEPred=-2.59D-04 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 1.6920D+00 1.2207D+00 Trust test= 7.86D-01 RLast= 4.07D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.01071 0.01233 0.01507 0.04602 Eigenvalues --- 0.06815 0.06945 0.07161 0.08023 0.08183 Eigenvalues --- 0.15887 0.15981 0.16000 0.16000 0.16012 Eigenvalues --- 0.16016 0.16201 0.16250 0.16638 0.24718 Eigenvalues --- 0.25110 0.29748 0.30975 0.31683 0.32623 Eigenvalues --- 0.32970 0.33153 0.33461 0.34288 0.35138 Eigenvalues --- 0.35930 0.36192 0.36891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.42105125D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14798 -0.53813 -0.33920 1.42006 -0.69071 Iteration 1 RMS(Cart)= 0.03226676 RMS(Int)= 0.00081486 Iteration 2 RMS(Cart)= 0.00077950 RMS(Int)= 0.00021352 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77352 0.00017 -0.00068 0.00048 -0.00019 2.77333 R2 2.06023 0.00011 -0.00016 0.00030 0.00013 2.06036 R3 2.07934 -0.00001 0.00100 -0.00035 0.00065 2.07999 R4 2.09063 -0.00014 -0.00053 0.00007 -0.00046 2.09017 R5 2.77107 -0.00003 0.00122 -0.00033 0.00089 2.77195 R6 2.76562 0.00009 0.00248 -0.00125 0.00124 2.76686 R7 2.06836 0.00002 0.00064 0.00025 0.00089 2.06925 R8 2.06593 -0.00009 -0.00066 -0.00008 -0.00074 2.06519 R9 2.09902 0.00000 -0.00110 0.00021 -0.00090 2.09813 R10 2.06418 0.00024 0.00164 0.00069 0.00232 2.06650 R11 2.06740 0.00030 -0.00161 0.00181 0.00021 2.06761 R12 2.10392 -0.00053 -0.00322 0.00024 -0.00298 2.10095 A1 1.99648 0.00003 0.00094 -0.00020 0.00075 1.99723 A2 1.92746 0.00013 -0.00331 0.00134 -0.00197 1.92548 A3 1.87104 -0.00024 0.00264 -0.00183 0.00084 1.87188 A4 1.93989 -0.00005 -0.00110 0.00067 -0.00044 1.93945 A5 1.90822 0.00000 0.00220 -0.00121 0.00102 1.90924 A6 1.80995 0.00013 -0.00143 0.00123 -0.00020 1.80975 A7 2.08938 -0.00031 -0.00139 -0.00081 -0.00211 2.08726 A8 2.10514 -0.00039 0.00112 -0.00146 -0.00025 2.10489 A9 2.08835 0.00070 0.00023 0.00225 0.00257 2.09092 A10 1.97313 -0.00008 -0.00354 0.00037 -0.00311 1.97002 A11 1.98971 -0.00006 -0.00004 -0.00067 -0.00058 1.98913 A12 1.81860 0.00043 0.00700 0.00013 0.00716 1.82576 A13 1.96269 -0.00003 -0.00270 -0.00031 -0.00288 1.95981 A14 1.84153 -0.00016 -0.00335 0.00030 -0.00311 1.83842 A15 1.86159 -0.00006 0.00325 0.00029 0.00366 1.86525 A16 1.99404 -0.00054 -0.01020 -0.00094 -0.01104 1.98299 A17 1.97761 -0.00001 0.00298 -0.00335 0.00019 1.97780 A18 1.80795 0.00094 0.00940 0.00643 0.01623 1.82418 A19 1.97032 -0.00019 -0.00600 -0.00170 -0.00746 1.96286 A20 1.85624 0.00021 -0.00405 0.00416 -0.00006 1.85618 A21 1.83770 -0.00025 0.00840 -0.00339 0.00598 1.84368 D1 -2.97086 0.00009 -0.00768 0.00589 -0.00184 -2.97269 D2 0.19815 -0.00010 -0.01925 0.00649 -0.01274 0.18541 D3 -0.76695 0.00016 -0.01120 0.00775 -0.00348 -0.77042 D4 2.40206 -0.00004 -0.02276 0.00835 -0.01438 2.38769 D5 1.19363 0.00025 -0.01309 0.00888 -0.00423 1.18940 D6 -1.92054 0.00005 -0.02466 0.00948 -0.01513 -1.93568 D7 -2.65477 0.00020 0.03144 0.00689 0.03834 -2.61643 D8 -0.38445 0.00002 0.02465 0.00619 0.03078 -0.35367 D9 1.63794 0.00018 0.03319 0.00629 0.03934 1.67728 D10 0.45967 0.00038 0.04274 0.00624 0.04911 0.50878 D11 2.72999 0.00020 0.03596 0.00553 0.04155 2.77154 D12 -1.53081 0.00036 0.04449 0.00564 0.05011 -1.48069 D13 -2.86480 0.00055 0.07402 -0.00802 0.06613 -2.79867 D14 -0.57502 -0.00026 0.05942 -0.01467 0.04504 -0.52997 D15 1.40685 -0.00002 0.07866 -0.01648 0.06168 1.46854 D16 0.30419 0.00037 0.06247 -0.00737 0.05528 0.35947 D17 2.59398 -0.00045 0.04787 -0.01402 0.03419 2.62817 D18 -1.70734 -0.00020 0.06711 -0.01583 0.05083 -1.65651 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.113407 0.001800 NO RMS Displacement 0.032304 0.001200 NO Predicted change in Energy=-2.661227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014634 -0.042207 0.004742 2 6 0 -0.007506 0.001366 1.471509 3 6 0 1.254988 0.094174 2.212561 4 1 0 1.207572 -0.385257 3.195882 5 1 0 2.130408 -0.221232 1.639426 6 1 0 1.378949 1.177847 2.419946 7 6 0 -1.275590 -0.067714 2.200176 8 1 0 -1.212459 0.306357 3.225809 9 1 0 -2.116117 0.364111 1.648667 10 1 0 -1.494284 -1.155089 2.276511 11 1 0 -0.964732 0.056230 -0.464194 12 1 0 0.720004 0.705252 -0.389293 13 1 0 0.466494 -1.008416 -0.287930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467581 0.000000 3 C 2.536049 1.466855 0.000000 4 H 3.424056 2.144611 1.094999 0.000000 5 H 2.679691 2.156020 1.092851 1.816889 0.000000 6 H 3.030363 2.050829 1.110280 1.753494 1.769555 7 C 2.546617 1.464160 2.535781 2.694134 3.455261 8 H 3.464467 2.150001 2.675816 2.517097 3.737609 9 H 2.721706 2.146907 3.428584 3.741969 4.286687 10 H 2.945552 2.048396 3.020472 2.955996 3.796888 11 H 1.090298 2.160148 3.477588 4.279016 3.752612 12 H 1.100684 2.118327 2.725668 3.778943 2.638809 13 H 1.106071 2.083257 2.844272 3.615864 2.665140 6 7 8 9 10 6 H 0.000000 7 C 2.940459 0.000000 8 H 2.850318 1.093544 0.000000 9 H 3.670493 1.094130 1.818601 0.000000 10 H 3.703868 1.111772 1.765338 1.757507 0.000000 11 H 3.881898 2.685305 3.706758 2.425831 3.042890 12 H 2.923932 3.359348 4.118555 3.509023 3.933249 13 H 3.597904 3.179693 4.110216 3.507722 3.231489 11 12 13 11 H 0.000000 12 H 1.806980 0.000000 13 H 1.792470 1.735280 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.215014 -0.824590 -0.007318 2 6 0 -0.003721 -0.006987 -0.009495 3 6 0 0.105170 1.455592 0.016317 4 1 0 -0.740250 1.936530 0.519297 5 1 0 1.067782 1.822743 0.380874 6 1 0 0.025955 1.761121 -1.048154 7 6 0 -1.324764 -0.638305 -0.016354 8 1 0 -2.125648 0.025179 -0.354309 9 1 0 -1.339826 -1.605742 -0.527197 10 1 0 -1.532891 -0.860780 1.052863 11 1 0 1.046686 -1.885498 -0.194100 12 1 0 1.954331 -0.410578 -0.709822 13 1 0 1.693672 -0.697237 0.981651 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2998910 8.1831298 4.4525550 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8505897857 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.92D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.001479 -0.000490 0.030241 Ang= 3.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554037255 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000098075 0.000073123 -0.000007146 2 6 0.000044324 -0.000086690 -0.000381559 3 6 0.000008221 0.000394057 -0.000480838 4 1 -0.000067323 -0.000067245 0.000169919 5 1 -0.000047403 -0.000011787 0.000017058 6 1 -0.000170654 -0.000067207 0.000228032 7 6 -0.000083196 0.000090015 0.000421284 8 1 -0.000063954 -0.000305796 0.000095833 9 1 0.000218428 0.000131832 0.000009861 10 1 0.000055018 0.000149960 -0.000106172 11 1 0.000021205 -0.000045685 0.000004052 12 1 0.000018315 -0.000108511 -0.000053263 13 1 -0.000031057 -0.000146067 0.000082939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480838 RMS 0.000170281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398958 RMS 0.000142817 Search for a local minimum. Step number 8 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.70D-05 DEPred=-2.66D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.0529D+00 5.0972D-01 Trust test= 1.39D+00 RLast= 1.70D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00247 0.00614 0.01225 0.01500 0.05838 Eigenvalues --- 0.06352 0.06881 0.06990 0.07998 0.08295 Eigenvalues --- 0.15127 0.15931 0.15995 0.16000 0.16003 Eigenvalues --- 0.16011 0.16101 0.16562 0.16725 0.25036 Eigenvalues --- 0.25687 0.29394 0.31169 0.31704 0.32632 Eigenvalues --- 0.32968 0.33143 0.33503 0.34281 0.35132 Eigenvalues --- 0.35902 0.36229 0.36913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.47606050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37964 -0.04268 -0.21162 0.14313 -0.26846 Iteration 1 RMS(Cart)= 0.04942910 RMS(Int)= 0.00207129 Iteration 2 RMS(Cart)= 0.00206818 RMS(Int)= 0.00010096 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00010094 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77333 -0.00002 0.00173 0.00043 0.00216 2.77548 R2 2.06036 -0.00003 0.00028 0.00010 0.00038 2.06074 R3 2.07999 -0.00004 -0.00129 -0.00035 -0.00164 2.07835 R4 2.09017 0.00009 0.00039 0.00017 0.00056 2.09073 R5 2.77195 -0.00026 -0.00182 -0.00146 -0.00328 2.76867 R6 2.76686 0.00010 -0.00138 0.00046 -0.00092 2.76594 R7 2.06925 0.00019 -0.00087 0.00068 -0.00020 2.06905 R8 2.06519 -0.00004 0.00045 -0.00033 0.00012 2.06531 R9 2.09813 -0.00005 0.00150 0.00011 0.00161 2.09973 R10 2.06650 -0.00002 -0.00261 -0.00031 -0.00292 2.06358 R11 2.06761 -0.00012 0.00229 0.00020 0.00250 2.07010 R12 2.10095 -0.00017 0.00234 -0.00156 0.00077 2.10172 A1 1.99723 0.00002 -0.00101 0.00009 -0.00097 1.99626 A2 1.92548 0.00016 0.00381 0.00313 0.00693 1.93241 A3 1.87188 -0.00021 -0.00289 -0.00391 -0.00683 1.86505 A4 1.93945 -0.00001 0.00113 0.00087 0.00197 1.94142 A5 1.90924 0.00001 -0.00329 -0.00140 -0.00476 1.90448 A6 1.80975 0.00002 0.00241 0.00105 0.00347 1.81322 A7 2.08726 0.00008 0.00054 -0.00014 0.00038 2.08765 A8 2.10489 0.00032 -0.00291 0.00052 -0.00241 2.10248 A9 2.09092 -0.00040 0.00234 -0.00029 0.00203 2.09295 A10 1.97002 -0.00012 0.00372 -0.00173 0.00196 1.97198 A11 1.98913 0.00005 0.00067 0.00069 0.00129 1.99042 A12 1.82576 -0.00002 -0.00680 0.00072 -0.00609 1.81967 A13 1.95981 0.00004 0.00295 0.00040 0.00328 1.96309 A14 1.83842 -0.00009 0.00222 -0.00232 -0.00007 1.83835 A15 1.86525 0.00014 -0.00379 0.00227 -0.00157 1.86367 A16 1.98299 0.00028 0.00899 0.00235 0.01126 1.99426 A17 1.97780 -0.00024 -0.00319 -0.00408 -0.00753 1.97027 A18 1.82418 -0.00013 -0.00777 0.00180 -0.00620 1.81798 A19 1.96286 0.00005 0.00369 -0.00118 0.00240 1.96526 A20 1.85618 -0.00010 0.01150 0.00373 0.01523 1.87140 A21 1.84368 0.00012 -0.01425 -0.00211 -0.01682 1.82685 D1 -2.97269 -0.00006 0.01828 0.01180 0.03011 -2.94258 D2 0.18541 -0.00003 0.02429 0.00537 0.02967 0.21509 D3 -0.77042 0.00008 0.02215 0.01566 0.03783 -0.73259 D4 2.38769 0.00011 0.02816 0.00923 0.03739 2.42508 D5 1.18940 0.00007 0.02533 0.01635 0.04165 1.23105 D6 -1.93568 0.00010 0.03134 0.00992 0.04121 -1.89447 D7 -2.61643 0.00004 -0.02268 0.01357 -0.00913 -2.62555 D8 -0.35367 0.00003 -0.01458 0.01317 -0.00140 -0.35507 D9 1.67728 0.00021 -0.02322 0.01672 -0.00645 1.67083 D10 0.50878 0.00002 -0.02862 0.01995 -0.00873 0.50005 D11 2.77154 0.00000 -0.02053 0.01954 -0.00101 2.77053 D12 -1.48069 0.00019 -0.02917 0.02310 -0.00605 -1.48675 D13 -2.79867 -0.00024 -0.07897 -0.01976 -0.09876 -2.89744 D14 -0.52997 -0.00014 -0.06867 -0.02307 -0.09189 -0.62186 D15 1.46854 -0.00018 -0.09262 -0.02648 -0.11890 1.34963 D16 0.35947 -0.00021 -0.07295 -0.02619 -0.09919 0.26028 D17 2.62817 -0.00011 -0.06265 -0.02951 -0.09232 2.53586 D18 -1.65651 -0.00016 -0.08660 -0.03292 -0.11933 -1.77583 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000143 0.000300 YES Maximum Displacement 0.185861 0.001800 NO RMS Displacement 0.049384 0.001200 NO Predicted change in Energy=-1.071192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015345 -0.054032 0.009646 2 6 0 -0.003602 0.002013 1.477176 3 6 0 1.257931 0.114096 2.213748 4 1 0 1.216767 -0.348743 3.205150 5 1 0 2.136072 -0.198205 1.642956 6 1 0 1.368786 1.203451 2.402502 7 6 0 -1.270456 -0.073535 2.206365 8 1 0 -1.201218 0.215067 3.257256 9 1 0 -2.092675 0.428743 1.685131 10 1 0 -1.536715 -1.153007 2.178158 11 1 0 -0.963257 0.060025 -0.457810 12 1 0 0.738104 0.667795 -0.398008 13 1 0 0.437280 -1.038247 -0.268459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468722 0.000000 3 C 2.535814 1.465116 0.000000 4 H 3.426590 2.144347 1.094894 0.000000 5 H 2.680666 2.155405 1.092916 1.818855 0.000000 6 H 3.023049 2.045270 1.111131 1.754042 1.769259 7 C 2.545435 1.463674 2.535350 2.694362 3.455054 8 H 3.478421 2.156006 2.673298 2.483395 3.730183 9 H 2.735703 2.142329 3.406611 3.723889 4.275177 10 H 2.884281 2.043498 3.068691 3.046837 3.832421 11 H 1.090498 2.160665 3.474741 4.282157 3.753098 12 H 1.099817 2.123607 2.719940 3.774283 2.621031 13 H 1.106368 2.079365 2.857047 3.626152 2.691667 6 7 8 9 10 6 H 0.000000 7 C 2.938496 0.000000 8 H 2.883129 1.091997 0.000000 9 H 3.618909 1.095451 1.819872 0.000000 10 H 3.747688 1.112182 1.774440 1.747598 0.000000 11 H 3.863577 2.685151 3.725907 2.450251 2.957808 12 H 2.920195 3.371445 4.162558 3.522772 3.889312 13 H 3.609286 3.157813 4.084867 3.516994 3.145753 11 12 13 11 H 0.000000 12 H 1.807648 0.000000 13 H 1.789849 1.737197 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.152134 -0.907375 -0.008941 2 6 0 -0.005270 -0.003185 -0.009502 3 6 0 0.208185 1.446056 0.017018 4 1 0 -0.603385 1.988770 0.512608 5 1 0 1.194229 1.744291 0.382038 6 1 0 0.155865 1.749976 -1.050459 7 6 0 -1.366719 -0.540545 -0.016046 8 1 0 -2.137960 0.194153 -0.256599 9 1 0 -1.459888 -1.457790 -0.607648 10 1 0 -1.536515 -0.864352 1.034320 11 1 0 0.910148 -1.948383 -0.225578 12 1 0 1.938586 -0.533137 -0.680533 13 1 0 1.608942 -0.843238 0.996675 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2921889 8.2006027 4.4550508 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8795896078 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.91D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999373 -0.004418 -0.000570 0.035112 Ang= -4.06 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554092369 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000003625 0.000165971 0.000242673 2 6 0.000041306 0.000670204 -0.000482044 3 6 0.000379339 0.000456931 -0.000325153 4 1 0.000066862 -0.000160823 0.000028368 5 1 -0.000001413 -0.000027228 0.000076650 6 1 -0.000132865 -0.000198969 0.000303517 7 6 -0.000353322 -0.001507424 -0.000615439 8 1 0.000012921 0.000136403 0.000031145 9 1 0.000222518 0.000446343 0.000092469 10 1 -0.000178250 0.000398751 0.000508606 11 1 -0.000060252 -0.000098608 -0.000005206 12 1 0.000009779 -0.000099183 0.000110460 13 1 -0.000002997 -0.000182370 0.000033955 ------------------------------------------------------------------- Cartesian Forces: Max 0.001507424 RMS 0.000357612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000927473 RMS 0.000217855 Search for a local minimum. Step number 9 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.51D-05 DEPred=-1.07D-05 R= 5.15D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 2.0529D+00 8.1722D-01 Trust test= 5.15D+00 RLast= 2.72D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00443 0.01225 0.01642 0.06088 Eigenvalues --- 0.06591 0.06967 0.07231 0.08014 0.08611 Eigenvalues --- 0.15003 0.15933 0.15996 0.16001 0.16009 Eigenvalues --- 0.16017 0.16317 0.16582 0.17525 0.25083 Eigenvalues --- 0.26593 0.29308 0.31268 0.31780 0.32774 Eigenvalues --- 0.32985 0.33168 0.33532 0.34280 0.35135 Eigenvalues --- 0.36029 0.36847 0.37391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.06350318D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66934 0.42649 -0.78217 -0.83211 0.51845 Iteration 1 RMS(Cart)= 0.03279819 RMS(Int)= 0.00086005 Iteration 2 RMS(Cart)= 0.00085212 RMS(Int)= 0.00020919 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00020919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77548 -0.00037 0.00111 -0.00147 -0.00036 2.77512 R2 2.06074 0.00005 0.00048 -0.00001 0.00048 2.06122 R3 2.07835 -0.00010 -0.00042 -0.00062 -0.00104 2.07732 R4 2.09073 0.00015 -0.00017 0.00117 0.00100 2.09174 R5 2.76867 0.00032 -0.00064 0.00031 -0.00033 2.76834 R6 2.76594 0.00029 0.00067 0.00159 0.00226 2.76820 R7 2.06905 0.00009 0.00105 0.00059 0.00164 2.07069 R8 2.06531 -0.00003 -0.00080 -0.00015 -0.00095 2.06436 R9 2.09973 -0.00016 -0.00075 0.00006 -0.00069 2.09905 R10 2.06358 0.00007 0.00141 -0.00084 0.00056 2.06414 R11 2.07010 -0.00001 0.00088 0.00061 0.00148 2.07159 R12 2.10172 -0.00036 -0.00417 -0.00021 -0.00438 2.09734 A1 1.99626 0.00003 0.00037 0.00034 0.00071 1.99697 A2 1.93241 -0.00006 0.00141 0.00211 0.00351 1.93593 A3 1.86505 -0.00013 -0.00264 -0.00425 -0.00689 1.85817 A4 1.94142 0.00011 0.00097 0.00227 0.00322 1.94464 A5 1.90448 -0.00002 -0.00236 -0.00106 -0.00342 1.90106 A6 1.81322 0.00007 0.00213 0.00021 0.00234 1.81556 A7 2.08765 0.00000 -0.00256 0.00079 -0.00179 2.08586 A8 2.10248 -0.00007 -0.00134 0.00014 -0.00122 2.10125 A9 2.09295 0.00007 0.00402 -0.00098 0.00303 2.09598 A10 1.97198 -0.00006 -0.00203 -0.00215 -0.00413 1.96785 A11 1.99042 0.00008 0.00005 0.00180 0.00191 1.99233 A12 1.81967 0.00012 0.00500 -0.00055 0.00444 1.82411 A13 1.96309 -0.00010 -0.00232 -0.00001 -0.00225 1.96084 A14 1.83835 -0.00012 -0.00337 -0.00269 -0.00607 1.83228 A15 1.86367 0.00010 0.00314 0.00356 0.00672 1.87039 A16 1.99426 -0.00022 -0.01026 0.00480 -0.00555 1.98870 A17 1.97027 -0.00036 -0.00226 -0.00820 -0.01010 1.96017 A18 1.81798 0.00093 0.01668 0.00577 0.02290 1.84088 A19 1.96526 -0.00004 -0.00763 -0.00188 -0.00960 1.95566 A20 1.87140 -0.00030 0.00596 0.00134 0.00723 1.87863 A21 1.82685 0.00012 -0.00054 -0.00106 -0.00059 1.82627 D1 -2.94258 -0.00007 0.01463 0.00072 0.01533 -2.92725 D2 0.21509 -0.00003 0.00958 0.00420 0.01378 0.22887 D3 -0.73259 0.00004 0.01744 0.00586 0.02331 -0.70928 D4 2.42508 0.00009 0.01240 0.00934 0.02175 2.44683 D5 1.23105 0.00002 0.01920 0.00485 0.02405 1.25510 D6 -1.89447 0.00006 0.01416 0.00833 0.02250 -1.87197 D7 -2.62555 0.00018 0.04623 0.01407 0.06033 -2.56523 D8 -0.35507 0.00005 0.04131 0.01371 0.05499 -0.30008 D9 1.67083 0.00028 0.04832 0.01856 0.06686 1.73770 D10 0.50005 0.00014 0.05118 0.01062 0.06183 0.56188 D11 2.77053 0.00001 0.04625 0.01026 0.05650 2.82703 D12 -1.48675 0.00024 0.05326 0.01511 0.06837 -1.41838 D13 -2.89744 0.00020 0.00052 -0.01006 -0.00954 -2.90698 D14 -0.62186 -0.00041 -0.02201 -0.01607 -0.03761 -0.65948 D15 1.34963 0.00009 -0.01183 -0.01777 -0.03005 1.31959 D16 0.26028 0.00024 -0.00447 -0.00659 -0.01106 0.24922 D17 2.53586 -0.00036 -0.02699 -0.01260 -0.03913 2.49673 D18 -1.77583 0.00014 -0.01681 -0.01429 -0.03157 -1.80740 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.120089 0.001800 NO RMS Displacement 0.032775 0.001200 NO Predicted change in Energy=-4.643025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017424 -0.064649 0.009427 2 6 0 -0.001248 0.000351 1.476400 3 6 0 1.261091 0.124088 2.209367 4 1 0 1.239972 -0.386277 3.178788 5 1 0 2.145677 -0.134657 1.622917 6 1 0 1.335400 1.204729 2.455330 7 6 0 -1.269450 -0.076105 2.205551 8 1 0 -1.194473 0.211275 3.256692 9 1 0 -2.078337 0.454963 1.690379 10 1 0 -1.567826 -1.144504 2.169480 11 1 0 -0.959843 0.056014 -0.459747 12 1 0 0.751704 0.640434 -0.405402 13 1 0 0.422271 -1.060242 -0.255372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468531 0.000000 3 C 2.534180 1.464941 0.000000 4 H 3.412172 2.142016 1.095762 0.000000 5 H 2.671650 2.156150 1.092413 1.817787 0.000000 6 H 3.054640 2.048282 1.110768 1.750371 1.772968 7 C 2.545415 1.464869 2.538450 2.709353 3.464965 8 H 3.477005 2.153536 2.671009 2.507920 3.734367 9 H 2.736387 2.136997 3.395674 3.732856 4.265501 10 H 2.888760 2.060393 3.100595 3.078529 3.886982 11 H 1.090750 2.161172 3.472945 4.274779 3.744076 12 H 1.099268 2.125517 2.713504 3.760180 2.580311 13 H 1.106899 2.074430 2.860279 3.593927 2.711974 6 7 8 9 10 6 H 0.000000 7 C 2.913446 0.000000 8 H 2.833619 1.092294 0.000000 9 H 3.577835 1.096236 1.814920 0.000000 10 H 3.745575 1.109867 1.777515 1.745981 0.000000 11 H 3.883988 2.686470 3.727074 2.456263 2.953594 12 H 2.973704 3.378693 4.169259 3.526447 3.898235 13 H 3.648534 3.144294 4.070039 3.512098 3.138072 11 12 13 11 H 0.000000 12 H 1.809390 0.000000 13 H 1.788306 1.738774 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.027960 -1.045447 -0.010060 2 6 0 -0.005046 -0.001666 -0.008482 3 6 0 0.393349 1.407844 0.016351 4 1 0 -0.313650 2.038370 0.567064 5 1 0 1.427448 1.574641 0.326484 6 1 0 0.310581 1.739181 -1.040612 7 6 0 -1.424461 -0.363715 -0.013177 8 1 0 -2.093453 0.468420 -0.243629 9 1 0 -1.628131 -1.240839 -0.638402 10 1 0 -1.648098 -0.698499 1.021092 11 1 0 0.658156 -2.045484 -0.240074 12 1 0 1.866249 -0.767068 -0.664406 13 1 0 1.470090 -1.050816 1.004690 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2875622 8.1964743 4.4527796 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8544736400 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997979 -0.002284 -0.001319 0.063487 Ang= -7.29 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554128732 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000419611 0.000301502 0.000628527 2 6 0.000188680 -0.000095128 -0.001395887 3 6 0.000197871 0.000412217 -0.000111604 4 1 -0.000145226 -0.000029116 0.000140104 5 1 -0.000031287 -0.000127111 0.000050835 6 1 -0.000087035 -0.000142323 0.000220794 7 6 -0.000333114 0.000664385 0.000456930 8 1 -0.000070438 -0.000512287 0.000038855 9 1 0.000164554 0.000126376 -0.000117466 10 1 0.000263430 -0.000136579 0.000148777 11 1 0.000032297 -0.000131494 0.000022674 12 1 0.000082172 -0.000113207 -0.000007635 13 1 0.000157706 -0.000217236 -0.000074905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395887 RMS 0.000333121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679124 RMS 0.000205277 Search for a local minimum. Step number 10 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -3.64D-05 DEPred=-4.64D-05 R= 7.83D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.0529D+00 5.3222D-01 Trust test= 7.83D-01 RLast= 1.77D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00424 0.01226 0.01630 0.06009 Eigenvalues --- 0.06662 0.07086 0.07170 0.08040 0.08781 Eigenvalues --- 0.15085 0.15972 0.15996 0.16001 0.16014 Eigenvalues --- 0.16026 0.16357 0.16773 0.17562 0.25197 Eigenvalues --- 0.27669 0.29328 0.31266 0.31776 0.32865 Eigenvalues --- 0.32985 0.33172 0.33563 0.34281 0.35141 Eigenvalues --- 0.36031 0.36944 0.38267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.88467643D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36820 -0.06186 -0.69572 0.27523 0.11416 Iteration 1 RMS(Cart)= 0.02326617 RMS(Int)= 0.00039334 Iteration 2 RMS(Cart)= 0.00039933 RMS(Int)= 0.00001937 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77512 -0.00056 0.00012 -0.00152 -0.00140 2.77372 R2 2.06122 -0.00005 0.00021 -0.00006 0.00016 2.06138 R3 2.07732 -0.00001 -0.00082 -0.00009 -0.00091 2.07641 R4 2.09174 0.00027 0.00062 0.00080 0.00143 2.09316 R5 2.76834 0.00010 -0.00084 0.00040 -0.00044 2.76790 R6 2.76820 0.00023 0.00012 0.00106 0.00118 2.76938 R7 2.07069 0.00014 0.00048 0.00021 0.00068 2.07137 R8 2.06436 -0.00002 -0.00009 -0.00020 -0.00029 2.06407 R9 2.09905 -0.00010 0.00010 -0.00010 0.00000 2.09905 R10 2.06414 -0.00010 -0.00049 -0.00067 -0.00116 2.06298 R11 2.07159 0.00000 0.00081 0.00075 0.00156 2.07315 R12 2.09734 0.00006 -0.00083 0.00001 -0.00082 2.09652 A1 1.99697 0.00004 -0.00005 0.00047 0.00038 1.99735 A2 1.93593 0.00004 0.00357 0.00016 0.00372 1.93965 A3 1.85817 -0.00004 -0.00462 -0.00024 -0.00487 1.85330 A4 1.94464 0.00006 0.00173 0.00105 0.00276 1.94740 A5 1.90106 -0.00003 -0.00243 -0.00077 -0.00323 1.89784 A6 1.81556 -0.00009 0.00152 -0.00091 0.00062 1.81618 A7 2.08586 0.00053 0.00005 0.00202 0.00208 2.08794 A8 2.10125 0.00015 -0.00029 -0.00097 -0.00125 2.10000 A9 2.09598 -0.00068 0.00020 -0.00106 -0.00085 2.09513 A10 1.96785 -0.00026 -0.00070 -0.00233 -0.00303 1.96482 A11 1.99233 0.00008 0.00095 0.00075 0.00171 1.99404 A12 1.82411 0.00012 -0.00092 0.00197 0.00104 1.82515 A13 1.96084 0.00006 0.00027 -0.00009 0.00019 1.96103 A14 1.83228 -0.00011 -0.00126 -0.00185 -0.00312 1.82916 A15 1.87039 0.00012 0.00148 0.00176 0.00323 1.87363 A16 1.98870 0.00032 0.00264 0.00090 0.00354 1.99224 A17 1.96017 -0.00024 -0.00510 -0.00111 -0.00617 1.95400 A18 1.84088 -0.00034 0.00326 -0.00069 0.00257 1.84345 A19 1.95566 0.00016 -0.00103 0.00071 -0.00029 1.95537 A20 1.87863 -0.00025 0.00324 0.00070 0.00390 1.88253 A21 1.82627 0.00031 -0.00287 -0.00065 -0.00347 1.82280 D1 -2.92725 -0.00011 0.01179 -0.00138 0.01041 -2.91684 D2 0.22887 -0.00005 0.01285 -0.00085 0.01201 0.24088 D3 -0.70928 0.00004 0.01712 0.00059 0.01773 -0.69155 D4 2.44683 0.00010 0.01819 0.00113 0.01933 2.46617 D5 1.25510 -0.00007 0.01817 -0.00053 0.01762 1.27272 D6 -1.87197 -0.00001 0.01923 0.00000 0.01922 -1.85275 D7 -2.56523 0.00001 0.00959 0.00720 0.01680 -2.54843 D8 -0.30008 -0.00007 0.01023 0.00559 0.01582 -0.28426 D9 1.73770 0.00019 0.01194 0.00935 0.02129 1.75899 D10 0.56188 -0.00004 0.00852 0.00667 0.01520 0.57708 D11 2.82703 -0.00013 0.00917 0.00506 0.01422 2.84125 D12 -1.41838 0.00014 0.01088 0.00882 0.01969 -1.39868 D13 -2.90698 -0.00032 -0.04216 -0.00225 -0.04438 -2.95136 D14 -0.65948 -0.00003 -0.04576 -0.00146 -0.04721 -0.70669 D15 1.31959 0.00002 -0.04961 -0.00315 -0.05280 1.26678 D16 0.24922 -0.00027 -0.04110 -0.00174 -0.04280 0.20642 D17 2.49673 0.00002 -0.04470 -0.00095 -0.04563 2.45109 D18 -1.80740 0.00008 -0.04855 -0.00264 -0.05122 -1.85862 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.072043 0.001800 NO RMS Displacement 0.023260 0.001200 NO Predicted change in Energy=-1.309270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017345 -0.072206 0.010260 2 6 0 0.001224 0.001649 1.476103 3 6 0 1.262714 0.135053 2.208372 4 1 0 1.246256 -0.384919 3.173175 5 1 0 2.150572 -0.108029 1.620455 6 1 0 1.322422 1.213374 2.468117 7 6 0 -1.266517 -0.077770 2.206993 8 1 0 -1.187675 0.173366 3.266467 9 1 0 -2.063634 0.487391 1.708252 10 1 0 -1.589152 -1.136556 2.131356 11 1 0 -0.959730 0.051752 -0.458650 12 1 0 0.759332 0.618858 -0.413083 13 1 0 0.409204 -1.076542 -0.244005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467790 0.000000 3 C 2.534876 1.464709 0.000000 4 H 3.407644 2.139999 1.096123 0.000000 5 H 2.672951 2.156981 1.092258 1.818075 0.000000 6 H 3.065452 2.048886 1.110769 1.748556 1.774956 7 C 2.544399 1.465494 2.538170 2.709590 3.467195 8 H 3.480699 2.156008 2.669352 2.498881 3.732618 9 H 2.743501 2.133888 3.382138 3.723211 4.256967 10 H 2.865785 2.062562 3.123469 3.112858 3.912087 11 H 1.090834 2.160835 3.472636 4.271675 3.744621 12 H 1.098787 2.127134 2.712838 3.755783 2.568889 13 H 1.107653 2.070680 2.865414 3.585543 2.728844 6 7 8 9 10 6 H 0.000000 7 C 2.904796 0.000000 8 H 2.831883 1.091683 0.000000 9 H 3.545394 1.097063 1.814925 0.000000 10 H 3.756705 1.109433 1.779201 1.743948 0.000000 11 H 3.888900 2.686363 3.734066 2.470597 2.918284 12 H 2.995301 3.384399 4.186692 3.533622 3.882142 13 H 3.665144 3.132567 4.054098 3.517403 3.104733 11 12 13 11 H 0.000000 12 H 1.810762 0.000000 13 H 1.786925 1.739414 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.010185 -1.062127 -0.010920 2 6 0 -0.003712 -0.000798 -0.009210 3 6 0 0.416525 1.402105 0.016006 4 1 0 -0.273992 2.038130 0.581820 5 1 0 1.457236 1.553432 0.311050 6 1 0 0.317836 1.742396 -1.036738 7 6 0 -1.429489 -0.339659 -0.012169 8 1 0 -2.089896 0.509309 -0.198952 9 1 0 -1.648717 -1.185416 -0.675630 10 1 0 -1.647595 -0.722899 1.005867 11 1 0 0.624915 -2.053954 -0.251262 12 1 0 1.863085 -0.794191 -0.649751 13 1 0 1.436071 -1.083937 1.011352 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2802324 8.2065487 4.4533926 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8617355701 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002292 -0.000420 0.007940 Ang= -0.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554148464 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000253202 0.000019052 0.000370291 2 6 0.000061497 -0.000027325 -0.000646168 3 6 0.000129952 0.000327936 -0.000021899 4 1 -0.000045197 -0.000051234 0.000056376 5 1 -0.000021154 -0.000079510 0.000042687 6 1 -0.000034602 -0.000128656 0.000095820 7 6 -0.000206960 0.000158541 0.000034578 8 1 -0.000000433 -0.000117577 0.000044662 9 1 0.000136204 0.000070201 0.000021143 10 1 0.000071193 -0.000066305 0.000079226 11 1 0.000006938 -0.000062907 0.000007627 12 1 0.000040905 -0.000011062 -0.000036707 13 1 0.000114859 -0.000031154 -0.000047636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646168 RMS 0.000155268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299687 RMS 0.000092216 Search for a local minimum. Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.97D-05 DEPred=-1.31D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.0529D+00 3.9281D-01 Trust test= 1.51D+00 RLast= 1.31D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00421 0.01226 0.01624 0.05948 Eigenvalues --- 0.06615 0.07055 0.07133 0.08072 0.08125 Eigenvalues --- 0.15085 0.15862 0.15993 0.15999 0.16004 Eigenvalues --- 0.16024 0.16312 0.16529 0.17220 0.24751 Eigenvalues --- 0.25900 0.29339 0.31310 0.31775 0.32655 Eigenvalues --- 0.32991 0.33155 0.33401 0.34281 0.35136 Eigenvalues --- 0.35939 0.36237 0.36969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.20853217D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69057 -0.64802 -0.14308 0.10923 -0.00869 Iteration 1 RMS(Cart)= 0.01368706 RMS(Int)= 0.00012495 Iteration 2 RMS(Cart)= 0.00012641 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77372 -0.00029 -0.00120 -0.00029 -0.00149 2.77223 R2 2.06138 -0.00002 0.00009 -0.00001 0.00008 2.06146 R3 2.07641 0.00004 -0.00050 0.00022 -0.00028 2.07613 R4 2.09316 0.00008 0.00097 -0.00010 0.00087 2.09403 R5 2.76790 0.00012 0.00002 0.00018 0.00020 2.76810 R6 2.76938 0.00009 0.00102 -0.00004 0.00098 2.77036 R7 2.07137 0.00008 0.00057 0.00019 0.00076 2.07213 R8 2.06407 -0.00002 -0.00026 -0.00009 -0.00035 2.06372 R9 2.09905 -0.00011 -0.00020 -0.00033 -0.00053 2.09852 R10 2.06298 0.00001 -0.00046 0.00025 -0.00021 2.06277 R11 2.07315 -0.00007 0.00089 -0.00035 0.00054 2.07369 R12 2.09652 0.00004 -0.00086 0.00016 -0.00069 2.09583 A1 1.99735 0.00001 0.00040 0.00006 0.00045 1.99780 A2 1.93965 0.00002 0.00200 0.00026 0.00226 1.94191 A3 1.85330 0.00003 -0.00296 0.00029 -0.00268 1.85062 A4 1.94740 0.00001 0.00184 -0.00025 0.00159 1.94899 A5 1.89784 -0.00001 -0.00189 0.00024 -0.00165 1.89619 A6 1.81618 -0.00008 0.00018 -0.00064 -0.00046 1.81572 A7 2.08794 0.00027 0.00131 0.00056 0.00187 2.08981 A8 2.10000 0.00003 -0.00068 0.00000 -0.00068 2.09932 A9 2.09513 -0.00030 -0.00064 -0.00055 -0.00119 2.09394 A10 1.96482 -0.00012 -0.00249 -0.00065 -0.00314 1.96168 A11 1.99404 0.00004 0.00113 0.00004 0.00116 1.99520 A12 1.82515 0.00009 0.00158 0.00066 0.00223 1.82738 A13 1.96103 0.00000 -0.00032 -0.00044 -0.00077 1.96026 A14 1.82916 -0.00004 -0.00244 -0.00008 -0.00251 1.82665 A15 1.87363 0.00006 0.00271 0.00065 0.00334 1.87696 A16 1.99224 0.00005 0.00098 -0.00044 0.00052 1.99276 A17 1.95400 -0.00011 -0.00393 -0.00034 -0.00429 1.94972 A18 1.84345 -0.00004 0.00351 0.00044 0.00396 1.84741 A19 1.95537 0.00005 -0.00091 -0.00039 -0.00134 1.95404 A20 1.88253 -0.00008 0.00147 0.00059 0.00206 1.88460 A21 1.82280 0.00013 -0.00068 0.00033 -0.00033 1.82247 D1 -2.91684 -0.00006 0.00480 -0.00320 0.00160 -2.91524 D2 0.24088 -0.00004 0.00579 -0.00423 0.00156 0.24243 D3 -0.69155 -0.00001 0.00940 -0.00326 0.00615 -0.68540 D4 2.46617 0.00001 0.01039 -0.00429 0.00611 2.47227 D5 1.27272 -0.00008 0.00896 -0.00373 0.00524 1.27795 D6 -1.85275 -0.00006 0.00995 -0.00476 0.00520 -1.84756 D7 -2.54843 0.00003 0.01542 0.00107 0.01648 -2.53195 D8 -0.28426 -0.00005 0.01367 -0.00014 0.01353 -0.27073 D9 1.75899 0.00009 0.01854 0.00109 0.01963 1.77862 D10 0.57708 0.00002 0.01443 0.00210 0.01653 0.59361 D11 2.84125 -0.00007 0.01269 0.00089 0.01357 2.85483 D12 -1.39868 0.00008 0.01755 0.00212 0.01968 -1.37901 D13 -2.95136 -0.00008 -0.02055 -0.00151 -0.02208 -2.97344 D14 -0.70669 -0.00007 -0.02457 -0.00276 -0.02731 -0.73400 D15 1.26678 0.00002 -0.02525 -0.00229 -0.02754 1.23924 D16 0.20642 -0.00006 -0.01958 -0.00256 -0.02215 0.18427 D17 2.45109 -0.00005 -0.02360 -0.00380 -0.02738 2.42371 D18 -1.85862 0.00003 -0.02428 -0.00333 -0.02761 -1.88623 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.037729 0.001800 NO RMS Displacement 0.013686 0.001200 NO Predicted change in Energy=-4.085685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017125 -0.077490 0.010194 2 6 0 0.002723 0.001869 1.474976 3 6 0 1.263543 0.141165 2.207512 4 1 0 1.250445 -0.390316 3.166533 5 1 0 2.153774 -0.088659 1.618195 6 1 0 1.312453 1.215955 2.482497 7 6 0 -1.264819 -0.077918 2.207205 8 1 0 -1.182532 0.156123 3.270210 9 1 0 -2.053720 0.507357 1.718056 10 1 0 -1.603048 -1.129984 2.113481 11 1 0 -0.960454 0.043821 -0.458460 12 1 0 0.760524 0.608393 -0.418681 13 1 0 0.406350 -1.084894 -0.237909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467001 0.000000 3 C 2.535661 1.464814 0.000000 4 H 3.403148 2.138220 1.096524 0.000000 5 H 2.674147 2.157714 1.092074 1.817788 0.000000 6 H 3.076225 2.050487 1.110488 1.746956 1.776755 7 C 2.543667 1.466011 2.537836 2.710065 3.468981 8 H 3.481589 2.156731 2.666990 2.495740 3.730953 9 H 2.747224 2.131563 3.373114 3.717715 4.250672 10 H 2.855962 2.065740 3.137197 3.130248 3.929806 11 H 1.090877 2.160474 3.473190 4.268152 3.745459 12 H 1.098640 2.127927 2.714447 3.753825 2.564351 13 H 1.108113 2.068319 2.866720 3.575635 2.736987 6 7 8 9 10 6 H 0.000000 7 C 2.896933 0.000000 8 H 2.822886 1.091570 0.000000 9 H 3.523861 1.097351 1.814253 0.000000 10 H 3.760286 1.109065 1.780148 1.743660 0.000000 11 H 3.897337 2.685746 3.736966 2.479379 2.899246 12 H 3.015061 3.386490 4.193797 3.534943 3.875599 13 H 3.676349 3.128161 4.046180 3.523210 3.093339 11 12 13 11 H 0.000000 12 H 1.811653 0.000000 13 H 1.786279 1.739350 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.037586 -1.035414 -0.011406 2 6 0 -0.002449 -0.000805 -0.009251 3 6 0 0.379327 1.413167 0.015455 4 1 0 -0.321180 2.024958 0.596287 5 1 0 1.419044 1.593385 0.296763 6 1 0 0.251510 1.757942 -1.032388 7 6 0 -1.419379 -0.376959 -0.011334 8 1 0 -2.103258 0.457710 -0.176144 9 1 0 -1.616992 -1.210836 -0.696737 10 1 0 -1.623743 -0.793178 0.996150 11 1 0 0.678265 -2.036717 -0.252848 12 1 0 1.886793 -0.745366 -0.645228 13 1 0 1.459048 -1.047826 1.013353 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2744370 8.2130667 4.4535589 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8636468447 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.93D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.001260 -0.000528 -0.013351 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554154222 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000104819 -0.000241446 0.000055909 2 6 -0.000005439 0.000066655 -0.000055175 3 6 0.000069431 0.000099232 0.000027608 4 1 -0.000011081 -0.000031143 -0.000011753 5 1 -0.000014859 -0.000028100 -0.000005660 6 1 -0.000016088 -0.000046115 0.000014390 7 6 -0.000005673 0.000010755 0.000109612 8 1 0.000004948 0.000004287 -0.000027142 9 1 -0.000001752 0.000014162 -0.000016204 10 1 -0.000012690 0.000018947 -0.000054989 11 1 0.000009549 0.000007202 -0.000014266 12 1 0.000006038 0.000054705 0.000017775 13 1 0.000082435 0.000070858 -0.000040103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241446 RMS 0.000058680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086575 RMS 0.000032151 Search for a local minimum. Step number 12 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -5.76D-06 DEPred=-4.09D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.69D-02 DXNew= 2.0529D+00 2.3078D-01 Trust test= 1.41D+00 RLast= 7.69D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.00399 0.01041 0.01617 0.05798 Eigenvalues --- 0.06506 0.07109 0.07213 0.07878 0.08370 Eigenvalues --- 0.15080 0.15544 0.15999 0.16000 0.16023 Eigenvalues --- 0.16070 0.16338 0.16786 0.17128 0.24756 Eigenvalues --- 0.25709 0.29331 0.31340 0.31646 0.32699 Eigenvalues --- 0.33008 0.33153 0.33413 0.34281 0.35134 Eigenvalues --- 0.35660 0.36073 0.36974 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.72362182D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26844 -0.24892 0.01181 -0.00758 -0.02376 Iteration 1 RMS(Cart)= 0.00681855 RMS(Int)= 0.00003227 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77223 -0.00001 -0.00039 -0.00010 -0.00048 2.77175 R2 2.06146 0.00000 0.00005 0.00000 0.00005 2.06151 R3 2.07613 0.00003 -0.00016 0.00009 -0.00008 2.07605 R4 2.09403 -0.00003 0.00031 -0.00005 0.00026 2.09429 R5 2.76810 0.00004 -0.00004 0.00011 0.00006 2.76816 R6 2.77036 0.00002 0.00033 0.00014 0.00048 2.77084 R7 2.07213 0.00000 0.00026 0.00003 0.00030 2.07243 R8 2.06372 0.00000 -0.00013 -0.00002 -0.00015 2.06357 R9 2.09852 -0.00004 -0.00013 -0.00014 -0.00027 2.09825 R10 2.06277 -0.00002 -0.00013 -0.00013 -0.00026 2.06251 R11 2.07369 0.00001 0.00028 0.00014 0.00042 2.07412 R12 2.09583 -0.00001 -0.00032 -0.00008 -0.00040 2.09543 A1 1.99780 0.00003 0.00013 0.00030 0.00042 1.99823 A2 1.94191 -0.00008 0.00095 -0.00080 0.00015 1.94205 A3 1.85062 0.00009 -0.00119 0.00071 -0.00048 1.85014 A4 1.94899 0.00000 0.00063 -0.00022 0.00040 1.94939 A5 1.89619 0.00001 -0.00073 0.00045 -0.00028 1.89590 A6 1.81572 -0.00004 0.00004 -0.00041 -0.00036 1.81536 A7 2.08981 -0.00001 0.00050 0.00000 0.00050 2.09031 A8 2.09932 0.00001 -0.00030 0.00000 -0.00030 2.09902 A9 2.09394 0.00000 -0.00019 -0.00001 -0.00020 2.09374 A10 1.96168 -0.00003 -0.00099 -0.00051 -0.00149 1.96018 A11 1.99520 -0.00003 0.00044 -0.00018 0.00026 1.99545 A12 1.82738 0.00002 0.00061 0.00041 0.00102 1.82841 A13 1.96026 0.00001 -0.00019 -0.00013 -0.00032 1.95994 A14 1.82665 0.00001 -0.00093 -0.00003 -0.00096 1.82569 A15 1.87696 0.00003 0.00113 0.00056 0.00168 1.87865 A16 1.99276 0.00000 0.00030 0.00016 0.00044 1.99320 A17 1.94972 -0.00002 -0.00177 -0.00041 -0.00218 1.94754 A18 1.84741 -0.00001 0.00168 0.00001 0.00168 1.84909 A19 1.95404 0.00001 -0.00061 0.00000 -0.00061 1.95342 A20 1.88460 0.00004 0.00122 0.00056 0.00176 1.88636 A21 1.82247 -0.00001 -0.00057 -0.00031 -0.00088 1.82159 D1 -2.91524 0.00000 0.00183 -0.00328 -0.00145 -2.91670 D2 0.24243 0.00001 0.00179 -0.00292 -0.00113 0.24130 D3 -0.68540 -0.00005 0.00363 -0.00404 -0.00041 -0.68581 D4 2.47227 -0.00005 0.00359 -0.00367 -0.00008 2.47219 D5 1.27795 -0.00009 0.00349 -0.00451 -0.00102 1.27693 D6 -1.84756 -0.00008 0.00345 -0.00415 -0.00070 -1.84825 D7 -2.53195 0.00003 0.00643 0.00237 0.00880 -2.52315 D8 -0.27073 -0.00001 0.00563 0.00156 0.00719 -0.26354 D9 1.77862 0.00002 0.00763 0.00241 0.01004 1.78866 D10 0.59361 0.00002 0.00646 0.00201 0.00848 0.60209 D11 2.85483 -0.00002 0.00567 0.00120 0.00687 2.86169 D12 -1.37901 0.00002 0.00767 0.00205 0.00972 -1.36929 D13 -2.97344 -0.00001 -0.00944 -0.00174 -0.01118 -2.98462 D14 -0.73400 -0.00001 -0.01162 -0.00197 -0.01358 -0.74758 D15 1.23924 -0.00004 -0.01219 -0.00253 -0.01473 1.22451 D16 0.18427 0.00000 -0.00948 -0.00138 -0.01086 0.17342 D17 2.42371 -0.00001 -0.01166 -0.00160 -0.01326 2.41045 D18 -1.88623 -0.00003 -0.01224 -0.00216 -0.01441 -1.90064 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.019549 0.001800 NO RMS Displacement 0.006819 0.001200 NO Predicted change in Energy=-1.372817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016991 -0.080658 0.010414 2 6 0 0.003283 0.001971 1.474766 3 6 0 1.264042 0.143789 2.206991 4 1 0 1.252965 -0.393465 3.162995 5 1 0 2.154933 -0.079777 1.616409 6 1 0 1.308058 1.216740 2.489316 7 6 0 -1.264228 -0.077505 2.207588 8 1 0 -1.180493 0.148141 3.272152 9 1 0 -2.048818 0.517702 1.723008 10 1 0 -1.610654 -1.125771 2.104213 11 1 0 -0.960950 0.037452 -0.458362 12 1 0 0.759343 0.604992 -0.420536 13 1 0 0.407892 -1.088189 -0.235143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466745 0.000000 3 C 2.535835 1.464847 0.000000 4 H 3.400624 2.137333 1.096681 0.000000 5 H 2.673951 2.157856 1.091996 1.817657 0.000000 6 H 3.081404 2.051198 1.110346 1.746321 1.777673 7 C 2.543444 1.466264 2.537936 2.710884 3.469893 8 H 3.482133 2.157148 2.666521 2.495389 3.730750 9 H 2.749288 2.130428 3.368841 3.715583 4.247336 10 H 2.850523 2.067075 3.144236 3.139682 3.938489 11 H 1.090903 2.160552 3.473614 4.266302 3.745282 12 H 1.098600 2.127776 2.715018 3.752635 2.562367 13 H 1.108250 2.067835 2.866143 3.569892 2.738118 6 7 8 9 10 6 H 0.000000 7 C 2.893285 0.000000 8 H 2.819152 1.091432 0.000000 9 H 3.513474 1.097575 1.813949 0.000000 10 H 3.762252 1.108854 1.781003 1.743074 0.000000 11 H 3.902297 2.685606 3.738607 2.484446 2.888251 12 H 3.023667 3.386396 4.196144 3.533861 3.871277 13 H 3.680444 3.128002 4.043834 3.528266 3.090068 11 12 13 11 H 0.000000 12 H 1.811889 0.000000 13 H 1.786231 1.739181 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.031896 -1.040962 -0.011480 2 6 0 -0.002090 -0.000669 -0.009334 3 6 0 0.386982 1.411350 0.015206 4 1 0 -0.306443 2.024091 0.603780 5 1 0 1.429428 1.586090 0.289485 6 1 0 0.251040 1.760443 -1.030031 7 6 0 -1.421260 -0.369296 -0.010855 8 1 0 -2.101462 0.470278 -0.164686 9 1 0 -1.623619 -1.193489 -0.706863 10 1 0 -1.625546 -0.798623 0.990895 11 1 0 0.667071 -2.040677 -0.251360 12 1 0 1.882537 -0.756112 -0.645666 13 1 0 1.453826 -1.054535 1.013220 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2725014 8.2149619 4.4534865 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8633492666 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.94D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000580 -0.000391 0.002574 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554155763 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000060641 -0.000307124 -0.000041998 2 6 -0.000080406 0.000006218 0.000137612 3 6 0.000009700 0.000034310 0.000002903 4 1 0.000009538 -0.000021814 -0.000016731 5 1 0.000003292 0.000001756 0.000003027 6 1 0.000014679 -0.000011726 -0.000000786 7 6 0.000100037 -0.000026430 0.000012351 8 1 -0.000000052 0.000051728 -0.000008667 9 1 -0.000028453 0.000013225 -0.000004712 10 1 -0.000040922 0.000028731 -0.000066548 11 1 0.000009755 0.000028365 0.000005313 12 1 -0.000002838 0.000091411 -0.000001959 13 1 0.000066309 0.000111351 -0.000019805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307124 RMS 0.000067128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086388 RMS 0.000038441 Search for a local minimum. Step number 13 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 9 10 11 12 13 DE= -1.54D-06 DEPred=-1.37D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-02 DXNew= 2.0529D+00 1.1609D-01 Trust test= 1.12D+00 RLast= 3.87D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00352 0.00544 0.01702 0.05920 Eigenvalues --- 0.06367 0.06886 0.07283 0.07954 0.08883 Eigenvalues --- 0.15082 0.15495 0.15999 0.16008 0.16039 Eigenvalues --- 0.16217 0.16479 0.16967 0.17288 0.25231 Eigenvalues --- 0.27226 0.29350 0.31333 0.31659 0.32840 Eigenvalues --- 0.33048 0.33309 0.33650 0.34282 0.35137 Eigenvalues --- 0.35921 0.36910 0.39468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.29696477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78427 -0.32354 -0.43069 -0.01336 -0.01668 Iteration 1 RMS(Cart)= 0.01597325 RMS(Int)= 0.00017186 Iteration 2 RMS(Cart)= 0.00017188 RMS(Int)= 0.00000844 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77175 0.00006 -0.00111 -0.00006 -0.00118 2.77057 R2 2.06151 -0.00001 0.00009 -0.00003 0.00006 2.06156 R3 2.07605 0.00006 -0.00023 0.00026 0.00002 2.07608 R4 2.09429 -0.00007 0.00066 -0.00020 0.00047 2.09475 R5 2.76816 0.00003 0.00012 0.00020 0.00032 2.76848 R6 2.77084 -0.00006 0.00090 0.00002 0.00092 2.77176 R7 2.07243 0.00000 0.00063 0.00011 0.00074 2.07316 R8 2.06357 0.00000 -0.00030 -0.00004 -0.00034 2.06324 R9 2.09825 -0.00001 -0.00047 -0.00022 -0.00068 2.09756 R10 2.06251 0.00000 -0.00033 -0.00017 -0.00050 2.06201 R11 2.07412 0.00003 0.00065 0.00032 0.00097 2.07509 R12 2.09543 -0.00001 -0.00073 -0.00012 -0.00085 2.09458 A1 1.99823 -0.00001 0.00056 0.00026 0.00082 1.99905 A2 1.94205 -0.00007 0.00133 -0.00132 0.00001 1.94206 A3 1.85014 0.00008 -0.00187 0.00132 -0.00056 1.84958 A4 1.94939 -0.00001 0.00118 -0.00054 0.00064 1.95003 A5 1.89590 0.00003 -0.00113 0.00102 -0.00012 1.89578 A6 1.81536 -0.00002 -0.00044 -0.00063 -0.00106 1.81430 A7 2.09031 -0.00005 0.00129 0.00003 0.00131 2.09162 A8 2.09902 -0.00002 -0.00061 -0.00010 -0.00070 2.09832 A9 2.09374 0.00007 -0.00068 0.00007 -0.00061 2.09313 A10 1.96018 0.00000 -0.00278 -0.00088 -0.00366 1.95652 A11 1.99545 -0.00001 0.00082 -0.00009 0.00072 1.99617 A12 1.82841 0.00003 0.00194 0.00083 0.00276 1.83117 A13 1.95994 -0.00001 -0.00064 -0.00034 -0.00099 1.95895 A14 1.82569 0.00001 -0.00210 -0.00015 -0.00225 1.82344 A15 1.87865 -0.00001 0.00307 0.00083 0.00388 1.88253 A16 1.99320 -0.00001 0.00060 0.00046 0.00103 1.99424 A17 1.94754 0.00000 -0.00404 -0.00103 -0.00508 1.94246 A18 1.84909 0.00002 0.00360 0.00032 0.00391 1.85300 A19 1.95342 -0.00002 -0.00127 -0.00025 -0.00153 1.95189 A20 1.88636 0.00005 0.00257 0.00132 0.00386 1.89022 A21 1.82159 -0.00004 -0.00096 -0.00079 -0.00173 1.81986 D1 -2.91670 0.00002 0.00016 -0.00637 -0.00621 -2.92291 D2 0.24130 0.00001 0.00042 -0.00666 -0.00624 0.23506 D3 -0.68581 -0.00006 0.00344 -0.00806 -0.00462 -0.69043 D4 2.47219 -0.00008 0.00369 -0.00835 -0.00465 2.46754 D5 1.27693 -0.00007 0.00254 -0.00870 -0.00616 1.27077 D6 -1.84825 -0.00009 0.00280 -0.00899 -0.00620 -1.85445 D7 -2.52315 0.00002 0.01601 0.00421 0.02022 -2.50293 D8 -0.26354 -0.00001 0.01327 0.00283 0.01609 -0.24745 D9 1.78866 0.00000 0.01868 0.00433 0.02301 1.81167 D10 0.60209 0.00003 0.01575 0.00450 0.02025 0.62234 D11 2.86169 0.00000 0.01301 0.00312 0.01612 2.87781 D12 -1.36929 0.00001 0.01842 0.00462 0.02304 -1.34625 D13 -2.98462 0.00003 -0.02043 -0.00499 -0.02541 -3.01003 D14 -0.74758 -0.00001 -0.02528 -0.00585 -0.03112 -0.77870 D15 1.22451 -0.00004 -0.02633 -0.00709 -0.03344 1.19107 D16 0.17342 0.00002 -0.02019 -0.00528 -0.02546 0.14796 D17 2.41045 -0.00002 -0.02504 -0.00614 -0.03117 2.37929 D18 -1.90064 -0.00005 -0.02609 -0.00738 -0.03349 -1.93413 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.046499 0.001800 NO RMS Displacement 0.015974 0.001200 NO Predicted change in Energy=-3.441747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016521 -0.088404 0.010869 2 6 0 0.004495 0.001722 1.474170 3 6 0 1.265111 0.149341 2.205832 4 1 0 1.258515 -0.401211 3.154733 5 1 0 2.157502 -0.060191 1.612707 6 1 0 1.298375 1.217691 2.505140 7 6 0 -1.262919 -0.076054 2.208318 8 1 0 -1.175883 0.130436 3.276230 9 1 0 -2.036826 0.542308 1.734510 10 1 0 -1.628763 -1.114853 2.083357 11 1 0 -0.962700 0.019557 -0.457749 12 1 0 0.753975 0.599577 -0.424785 13 1 0 0.414958 -1.094497 -0.229522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466123 0.000000 3 C 2.536407 1.465016 0.000000 4 H 3.394743 2.135232 1.097071 0.000000 5 H 2.674038 2.158348 1.091817 1.817229 0.000000 6 H 3.093609 2.053194 1.109983 1.744822 1.779753 7 C 2.542813 1.466752 2.538059 2.712758 3.471928 8 H 3.483146 2.158074 2.665438 2.494735 3.730296 9 H 2.754083 2.127675 3.358475 3.710328 4.239131 10 H 2.838268 2.070116 3.160331 3.161250 3.958488 11 H 1.090932 2.160578 3.474860 4.261557 3.745505 12 H 1.098612 2.127247 2.717374 3.750878 2.560577 13 H 1.108497 2.067061 2.863711 3.556040 2.738623 6 7 8 9 10 6 H 0.000000 7 C 2.884806 0.000000 8 H 2.810455 1.091170 0.000000 9 H 3.489066 1.098088 1.813218 0.000000 10 H 3.766537 1.108404 1.782917 1.741951 0.000000 11 H 3.914933 2.684620 3.741704 2.496601 2.861424 12 H 3.043501 3.384903 4.200233 3.529080 3.861021 13 H 3.688498 3.129786 4.039992 3.542287 3.086522 11 12 13 11 H 0.000000 12 H 1.812314 0.000000 13 H 1.786378 1.738662 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028005 -1.044598 -0.011531 2 6 0 -0.001237 -0.000485 -0.009192 3 6 0 0.391873 1.410604 0.014532 4 1 0 -0.290481 2.019028 0.620979 5 1 0 1.438760 1.582387 0.272568 6 1 0 0.234087 1.768700 -1.024186 7 6 0 -1.422134 -0.364369 -0.009762 8 1 0 -2.101162 0.480040 -0.138395 9 1 0 -1.627875 -1.167307 -0.730011 10 1 0 -1.623116 -0.825283 0.978026 11 1 0 0.658700 -2.044282 -0.244719 12 1 0 1.877354 -0.765584 -0.650051 13 1 0 1.454693 -1.054614 1.011505 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2674444 8.2199234 4.4533181 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8624812427 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.95D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001256 -0.001008 0.001451 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554159411 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000061458 -0.000465624 -0.000286124 2 6 -0.000189614 -0.000029095 0.000618237 3 6 -0.000119087 -0.000138832 -0.000052910 4 1 0.000050933 -0.000000921 -0.000039256 5 1 0.000032041 0.000066686 0.000004378 6 1 0.000064603 0.000067154 -0.000034466 7 6 0.000314118 -0.000184676 -0.000143176 8 1 -0.000003641 0.000163730 0.000009637 9 1 -0.000096482 0.000008080 0.000003044 10 1 -0.000114378 0.000085051 -0.000105619 11 1 0.000007818 0.000077570 0.000029544 12 1 -0.000029901 0.000156278 -0.000018411 13 1 0.000022133 0.000194599 0.000015123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618237 RMS 0.000165596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262254 RMS 0.000090906 Search for a local minimum. Step number 14 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -3.65D-06 DEPred=-3.44D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 2.0529D+00 2.7139D-01 Trust test= 1.06D+00 RLast= 9.05D-02 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00259 0.00409 0.01703 0.05803 Eigenvalues --- 0.06238 0.06755 0.07352 0.07977 0.09060 Eigenvalues --- 0.15109 0.15544 0.15999 0.16008 0.16044 Eigenvalues --- 0.16242 0.16538 0.17058 0.17402 0.25277 Eigenvalues --- 0.28161 0.29505 0.31333 0.31713 0.32875 Eigenvalues --- 0.33016 0.33312 0.33725 0.34283 0.35139 Eigenvalues --- 0.36001 0.36949 0.42580 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.02583886D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.54818 -4.17180 2.82152 -0.05952 -0.13838 Iteration 1 RMS(Cart)= 0.02127718 RMS(Int)= 0.00029329 Iteration 2 RMS(Cart)= 0.00029323 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77057 0.00026 -0.00104 0.00006 -0.00098 2.76959 R2 2.06156 -0.00001 0.00000 -0.00003 -0.00003 2.06153 R3 2.07608 0.00008 0.00006 0.00042 0.00047 2.07655 R4 2.09475 -0.00017 0.00041 -0.00039 0.00001 2.09477 R5 2.76848 -0.00004 0.00031 0.00008 0.00039 2.76887 R6 2.77176 -0.00021 0.00053 0.00004 0.00057 2.77233 R7 2.07316 -0.00003 0.00061 0.00026 0.00087 2.07403 R8 2.06324 0.00001 -0.00025 -0.00012 -0.00037 2.06287 R9 2.09756 0.00006 -0.00046 -0.00039 -0.00085 2.09672 R10 2.06201 0.00004 -0.00029 -0.00030 -0.00059 2.06142 R11 2.07509 0.00007 0.00071 0.00065 0.00137 2.07646 R12 2.09458 -0.00003 -0.00052 -0.00038 -0.00090 2.09368 A1 1.99905 -0.00006 0.00030 0.00048 0.00078 1.99983 A2 1.94206 -0.00006 0.00059 -0.00214 -0.00155 1.94051 A3 1.84958 0.00009 -0.00080 0.00219 0.00139 1.85097 A4 1.95003 -0.00003 0.00062 -0.00097 -0.00036 1.94967 A5 1.89578 0.00006 -0.00022 0.00168 0.00145 1.89724 A6 1.81430 0.00002 -0.00070 -0.00106 -0.00176 1.81254 A7 2.09162 -0.00018 0.00138 0.00002 0.00140 2.09302 A8 2.09832 -0.00008 -0.00061 -0.00036 -0.00097 2.09735 A9 2.09313 0.00026 -0.00076 0.00035 -0.00041 2.09272 A10 1.95652 0.00007 -0.00279 -0.00175 -0.00455 1.95197 A11 1.99617 0.00001 0.00090 -0.00014 0.00075 1.99692 A12 1.83117 0.00003 0.00217 0.00165 0.00381 1.83498 A13 1.95895 -0.00004 -0.00081 -0.00063 -0.00145 1.95751 A14 1.82344 0.00001 -0.00190 -0.00050 -0.00240 1.82104 A15 1.88253 -0.00008 0.00270 0.00172 0.00440 1.88693 A16 1.99424 -0.00004 0.00103 0.00074 0.00175 1.99599 A17 1.94246 0.00004 -0.00384 -0.00264 -0.00648 1.93598 A18 1.85300 0.00011 0.00278 0.00157 0.00434 1.85734 A19 1.95189 -0.00007 -0.00106 -0.00093 -0.00200 1.94990 A20 1.89022 0.00009 0.00231 0.00347 0.00576 1.89597 A21 1.81986 -0.00012 -0.00091 -0.00208 -0.00299 1.81687 D1 -2.92291 0.00005 -0.00404 -0.01080 -0.01484 -2.93775 D2 0.23506 0.00001 -0.00473 -0.01156 -0.01630 0.21876 D3 -0.69043 -0.00009 -0.00242 -0.01363 -0.01604 -0.70647 D4 2.46754 -0.00013 -0.00311 -0.01439 -0.01750 2.45004 D5 1.27077 -0.00005 -0.00339 -0.01469 -0.01808 1.25269 D6 -1.85445 -0.00009 -0.00408 -0.01545 -0.01954 -1.87398 D7 -2.50293 0.00000 0.01380 0.01017 0.02396 -2.47897 D8 -0.24745 0.00002 0.01091 0.00754 0.01844 -0.22901 D9 1.81167 -0.00006 0.01611 0.01065 0.02677 1.83844 D10 0.62234 0.00004 0.01449 0.01092 0.02541 0.64775 D11 2.87781 0.00006 0.01160 0.00829 0.01989 2.89770 D12 -1.34625 -0.00002 0.01680 0.01141 0.02821 -1.31803 D13 -3.01003 0.00010 -0.02053 -0.01124 -0.03176 -3.04179 D14 -0.77870 0.00001 -0.02449 -0.01420 -0.03868 -0.81738 D15 1.19107 -0.00006 -0.02588 -0.01706 -0.04295 1.14812 D16 0.14796 0.00007 -0.02124 -0.01200 -0.03324 0.11472 D17 2.37929 -0.00003 -0.02520 -0.01496 -0.04016 2.33913 D18 -1.93413 -0.00010 -0.02660 -0.01782 -0.04443 -1.97856 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.061629 0.001800 NO RMS Displacement 0.021281 0.001200 NO Predicted change in Energy=-4.772443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015650 -0.099467 0.011777 2 6 0 0.005744 0.000260 1.473950 3 6 0 1.266394 0.154821 2.204530 4 1 0 1.265286 -0.410946 3.144997 5 1 0 2.160074 -0.039175 1.608427 6 1 0 1.288218 1.217404 2.523132 7 6 0 -1.261546 -0.073074 2.209371 8 1 0 -1.171087 0.109298 3.281065 9 1 0 -2.020332 0.574921 1.749223 10 1 0 -1.653398 -1.098068 2.056585 11 1 0 -0.965993 -0.010869 -0.455794 12 1 0 0.740328 0.599165 -0.428968 13 1 0 0.433024 -1.098847 -0.224484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465603 0.000000 3 C 2.537162 1.465223 0.000000 4 H 3.387577 2.132589 1.097530 0.000000 5 H 2.674225 2.158883 1.091621 1.816565 0.000000 6 H 3.108132 2.055958 1.109535 1.743206 1.782080 7 C 2.541918 1.467054 2.538197 2.715591 3.474157 8 H 3.484275 2.159279 2.665017 2.495011 3.730469 9 H 2.760207 2.123910 3.344602 3.703432 4.227615 10 H 2.822086 2.073292 3.180693 3.189905 3.983048 11 H 1.090915 2.160627 3.476828 4.254923 3.746212 12 H 1.098863 2.125888 2.722040 3.750885 2.564008 13 H 1.108504 2.067676 2.857674 3.538259 2.732246 6 7 8 9 10 6 H 0.000000 7 C 2.874905 0.000000 8 H 2.801882 1.090857 0.000000 9 H 3.458067 1.098813 1.812336 0.000000 10 H 3.772557 1.107928 1.785975 1.740116 0.000000 11 H 3.932445 2.682225 3.744412 2.513341 2.822512 12 H 3.065502 3.379385 4.202121 3.516582 3.845582 13 H 3.694019 3.138062 4.040007 3.565947 3.091348 11 12 13 11 H 0.000000 12 H 1.812289 0.000000 13 H 1.787302 1.737670 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.006020 -1.065471 -0.011176 2 6 0 -0.000537 -0.000189 -0.008291 3 6 0 0.420476 1.403074 0.013620 4 1 0 -0.237954 2.017142 0.641283 5 1 0 1.474960 1.554118 0.252127 6 1 0 0.243143 1.774881 -1.016613 7 6 0 -1.428788 -0.335369 -0.008363 8 1 0 -2.092816 0.524675 -0.105117 9 1 0 -1.650747 -1.106928 -0.758577 10 1 0 -1.633580 -0.833515 0.959839 11 1 0 0.613701 -2.059925 -0.228529 12 1 0 1.852061 -0.810589 -0.664437 13 1 0 1.448209 -1.072134 1.005291 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2611779 8.2263213 4.4531066 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8617319983 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.97D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.001403 -0.001534 0.009815 Ang= -1.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554166871 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000198612 -0.000574358 -0.000494011 2 6 -0.000255158 0.000043592 0.001020952 3 6 -0.000236401 -0.000317883 -0.000141955 4 1 0.000100505 0.000021613 -0.000056894 5 1 0.000070980 0.000136404 0.000010465 6 1 0.000103979 0.000137206 -0.000046472 7 6 0.000467596 -0.000515226 -0.000378697 8 1 -0.000004922 0.000276973 0.000037294 9 1 -0.000142140 0.000049005 0.000011547 10 1 -0.000192333 0.000185721 -0.000052265 11 1 -0.000006661 0.000114809 0.000058370 12 1 -0.000066019 0.000200036 -0.000019509 13 1 -0.000038037 0.000242110 0.000051176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020952 RMS 0.000272493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000433057 RMS 0.000145475 Search for a local minimum. Step number 15 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -7.46D-06 DEPred=-4.77D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.0529D+00 3.6074D-01 Trust test= 1.56D+00 RLast= 1.20D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00010 0.00170 0.00425 0.01721 0.05705 Eigenvalues --- 0.06190 0.06715 0.07468 0.07993 0.09521 Eigenvalues --- 0.15239 0.15580 0.15999 0.16007 0.16047 Eigenvalues --- 0.16258 0.16585 0.17069 0.18427 0.25280 Eigenvalues --- 0.28780 0.30138 0.31337 0.31813 0.32891 Eigenvalues --- 0.33033 0.33335 0.33982 0.34296 0.35141 Eigenvalues --- 0.36037 0.36972 0.56758 Eigenvalue 1 is 9.52D-05 Eigenvector: D18 D15 D17 D14 D16 1 0.37247 0.36004 0.34225 0.32983 0.27242 D13 D12 D9 D10 D7 1 0.25999 -0.25690 -0.24467 -0.22960 -0.21737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.96962568D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.71958 -7.19381 6.57575 -0.37225 -1.72927 Iteration 1 RMS(Cart)= 0.03376413 RMS(Int)= 0.00068609 Iteration 2 RMS(Cart)= 0.00068648 RMS(Int)= 0.00002554 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00002554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76959 0.00040 -0.00100 -0.00034 -0.00134 2.76825 R2 2.06153 -0.00001 -0.00009 -0.00006 -0.00015 2.06138 R3 2.07655 0.00009 0.00054 0.00061 0.00115 2.07770 R4 2.09477 -0.00024 0.00001 -0.00045 -0.00044 2.09433 R5 2.76887 -0.00009 0.00011 0.00048 0.00058 2.76945 R6 2.77233 -0.00030 0.00012 0.00056 0.00067 2.77300 R7 2.07403 -0.00006 0.00100 0.00041 0.00140 2.07543 R8 2.06287 0.00003 -0.00040 -0.00013 -0.00053 2.06234 R9 2.09672 0.00012 -0.00073 -0.00066 -0.00139 2.09533 R10 2.06142 0.00008 -0.00030 -0.00040 -0.00069 2.06073 R11 2.07646 0.00012 0.00122 0.00105 0.00227 2.07872 R12 2.09368 -0.00010 -0.00068 -0.00099 -0.00167 2.09201 A1 1.99983 -0.00011 0.00010 0.00084 0.00092 2.00075 A2 1.94051 -0.00006 -0.00005 -0.00405 -0.00411 1.93640 A3 1.85097 0.00008 0.00064 0.00366 0.00429 1.85527 A4 1.94967 -0.00003 -0.00022 -0.00135 -0.00158 1.94809 A5 1.89724 0.00009 0.00105 0.00277 0.00381 1.90104 A6 1.81254 0.00006 -0.00157 -0.00156 -0.00313 1.80941 A7 2.09302 -0.00029 0.00221 -0.00012 0.00209 2.09511 A8 2.09735 -0.00014 -0.00129 -0.00019 -0.00148 2.09587 A9 2.09272 0.00043 -0.00088 0.00031 -0.00057 2.09215 A10 1.95197 0.00013 -0.00456 -0.00277 -0.00733 1.94464 A11 1.99692 0.00005 0.00139 -0.00006 0.00129 1.99822 A12 1.83498 0.00003 0.00403 0.00267 0.00668 1.84166 A13 1.95751 -0.00007 -0.00151 -0.00110 -0.00262 1.95488 A14 1.82104 0.00000 -0.00282 -0.00104 -0.00385 1.81719 A15 1.88693 -0.00015 0.00393 0.00277 0.00664 1.89357 A16 1.99599 -0.00009 0.00197 0.00036 0.00226 1.99825 A17 1.93598 0.00003 -0.00690 -0.00363 -0.01055 1.92542 A18 1.85734 0.00030 0.00469 0.00343 0.00808 1.86542 A19 1.94990 -0.00012 -0.00218 -0.00151 -0.00374 1.94616 A20 1.89597 0.00008 0.00564 0.00318 0.00873 1.90470 A21 1.81687 -0.00019 -0.00282 -0.00149 -0.00427 1.81260 D1 -2.93775 0.00009 -0.01286 -0.01741 -0.03027 -2.96802 D2 0.21876 0.00002 -0.01607 -0.01741 -0.03349 0.18528 D3 -0.70647 -0.00011 -0.01318 -0.02213 -0.03530 -0.74177 D4 2.45004 -0.00017 -0.01638 -0.02214 -0.03851 2.41153 D5 1.25269 -0.00002 -0.01469 -0.02390 -0.03860 1.21409 D6 -1.87398 -0.00008 -0.01789 -0.02391 -0.04181 -1.91579 D7 -2.47897 -0.00001 0.02170 0.01739 0.03907 -2.43989 D8 -0.22901 0.00006 0.01667 0.01328 0.02993 -0.19909 D9 1.83844 -0.00009 0.02489 0.01842 0.04333 1.88178 D10 0.64775 0.00005 0.02489 0.01739 0.04227 0.69002 D11 2.89770 0.00011 0.01986 0.01328 0.03313 2.93082 D12 -1.31803 -0.00003 0.02808 0.01843 0.04653 -1.27150 D13 -3.04179 0.00020 -0.03436 -0.00854 -0.04289 -3.08468 D14 -0.81738 -0.00001 -0.04175 -0.01345 -0.05517 -0.87255 D15 1.14812 -0.00006 -0.04579 -0.01510 -0.06094 1.08718 D16 0.11472 0.00015 -0.03759 -0.00855 -0.04612 0.06860 D17 2.33913 -0.00007 -0.04498 -0.01346 -0.05840 2.28073 D18 -1.97856 -0.00011 -0.04902 -0.01510 -0.06417 -2.04273 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.102737 0.001800 NO RMS Displacement 0.033772 0.001200 NO Predicted change in Energy=-1.055856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014212 -0.117535 0.013154 2 6 0 0.007388 -0.003042 1.473550 3 6 0 1.268119 0.161168 2.202505 4 1 0 1.276003 -0.429602 3.128318 5 1 0 2.163383 -0.008078 1.601770 6 1 0 1.273367 1.213133 2.552905 7 6 0 -1.259920 -0.067268 2.210503 8 1 0 -1.165385 0.083577 3.286363 9 1 0 -1.993714 0.623378 1.769387 10 1 0 -1.691502 -1.068974 2.021121 11 1 0 -0.971257 -0.065235 -0.451643 12 1 0 0.712029 0.604622 -0.434489 13 1 0 0.469639 -1.100722 -0.219634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464893 0.000000 3 C 2.538349 1.465532 0.000000 4 H 3.375463 2.128285 1.098272 0.000000 5 H 2.674812 2.159811 1.091341 1.815345 0.000000 6 H 3.131531 2.060775 1.108800 1.740599 1.785538 7 C 2.540528 1.467411 2.538352 2.721136 3.477509 8 H 3.485082 2.160831 2.665091 2.499742 3.731884 9 H 2.768587 2.117623 3.322767 3.694118 4.208122 10 H 2.801184 2.079007 3.210219 3.231218 4.020137 11 H 1.090835 2.160551 3.480024 4.242531 3.747765 12 H 1.099474 2.122826 2.731231 3.752504 2.574525 13 H 1.108269 2.070133 2.845469 3.508477 2.716644 6 7 8 9 10 6 H 0.000000 7 C 2.859058 0.000000 8 H 2.785923 1.090489 0.000000 9 H 3.411089 1.100013 1.810726 0.000000 10 H 3.779055 1.107042 1.790534 1.737457 0.000000 11 H 3.962307 2.677751 3.746001 2.540193 2.764201 12 H 3.099986 3.366898 4.200109 3.489766 3.822029 13 H 3.699578 3.156733 4.045724 3.605112 3.113281 11 12 13 11 H 0.000000 12 H 1.811755 0.000000 13 H 1.789481 1.735833 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.961852 -1.105206 -0.010113 2 6 0 0.000457 0.000062 -0.006324 3 6 0 0.476111 1.386135 0.012069 4 1 0 -0.137632 2.012052 0.673696 5 1 0 1.542152 1.495889 0.218309 6 1 0 0.271447 1.783516 -1.002642 7 6 0 -1.440318 -0.278257 -0.006066 8 1 0 -2.072132 0.608938 -0.059577 9 1 0 -1.690142 -0.999620 -0.798057 10 1 0 -1.661845 -0.825489 0.930420 11 1 0 0.524799 -2.087369 -0.195214 12 1 0 1.796612 -0.897733 -0.694930 13 1 0 1.438135 -1.106593 0.990593 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2521191 8.2354227 4.4526309 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8596857077 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.001899 -0.002616 0.019441 Ang= -2.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554185626 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000424751 -0.000666405 -0.000788476 2 6 -0.000380390 0.000062759 0.001536549 3 6 -0.000379817 -0.000442010 -0.000254465 4 1 0.000152693 0.000022005 -0.000079342 5 1 0.000105405 0.000208015 0.000009866 6 1 0.000156664 0.000217491 -0.000046054 7 6 0.000576804 -0.000823779 -0.000699562 8 1 0.000019028 0.000384530 0.000082067 9 1 -0.000165188 0.000103559 0.000020759 10 1 -0.000233365 0.000261459 0.000041172 11 1 -0.000018686 0.000160721 0.000071129 12 1 -0.000109067 0.000234413 0.000003883 13 1 -0.000148832 0.000277242 0.000102474 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536549 RMS 0.000403351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609047 RMS 0.000209714 Search for a local minimum. Step number 16 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.88D-05 DEPred=-1.06D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.0529D+00 5.7038D-01 Trust test= 1.78D+00 RLast= 1.90D-01 DXMaxT set to 1.22D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00134 0.00474 0.01746 0.05646 Eigenvalues --- 0.06164 0.06665 0.07515 0.07994 0.09474 Eigenvalues --- 0.15286 0.15554 0.15998 0.16004 0.16058 Eigenvalues --- 0.16261 0.16598 0.17074 0.18486 0.25345 Eigenvalues --- 0.28563 0.29921 0.31330 0.31800 0.32896 Eigenvalues --- 0.33019 0.33338 0.33856 0.34297 0.35141 Eigenvalues --- 0.36050 0.36918 0.52490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.50859672D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.15485 -6.94699 5.10451 -1.18710 0.87473 Iteration 1 RMS(Cart)= 0.03087776 RMS(Int)= 0.00077569 Iteration 2 RMS(Cart)= 0.00078180 RMS(Int)= 0.00008760 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00008760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76825 0.00061 0.00187 0.00043 0.00230 2.77055 R2 2.06138 -0.00001 -0.00020 -0.00005 -0.00025 2.06113 R3 2.07770 0.00009 0.00029 0.00027 0.00056 2.07826 R4 2.09433 -0.00033 -0.00111 -0.00039 -0.00150 2.09283 R5 2.76945 -0.00015 -0.00056 0.00006 -0.00050 2.76895 R6 2.77300 -0.00045 -0.00141 -0.00042 -0.00183 2.77117 R7 2.07543 -0.00007 -0.00116 0.00032 -0.00084 2.07459 R8 2.06234 0.00005 0.00066 -0.00007 0.00058 2.06292 R9 2.09533 0.00019 0.00110 -0.00028 0.00082 2.09615 R10 2.06073 0.00013 0.00141 0.00007 0.00147 2.06220 R11 2.07872 0.00017 -0.00175 0.00015 -0.00160 2.07713 R12 2.09201 -0.00015 0.00079 -0.00002 0.00077 2.09277 A1 2.00075 -0.00014 -0.00186 0.00083 -0.00103 1.99972 A2 1.93640 -0.00009 -0.00154 -0.00212 -0.00367 1.93273 A3 1.85527 0.00006 0.00282 0.00141 0.00425 1.85952 A4 1.94809 -0.00003 -0.00187 -0.00070 -0.00258 1.94551 A5 1.90104 0.00011 0.00145 0.00098 0.00247 1.90351 A6 1.80941 0.00014 0.00167 -0.00030 0.00137 1.81078 A7 2.09511 -0.00046 -0.00221 -0.00070 -0.00291 2.09220 A8 2.09587 -0.00015 0.00148 0.00088 0.00237 2.09823 A9 2.09215 0.00061 0.00072 -0.00016 0.00056 2.09271 A10 1.94464 0.00019 0.00616 -0.00165 0.00455 1.94919 A11 1.99822 0.00006 -0.00081 -0.00073 -0.00140 1.99682 A12 1.84166 0.00006 -0.00391 0.00225 -0.00159 1.84007 A13 1.95488 -0.00010 0.00125 -0.00081 0.00054 1.95542 A14 1.81719 0.00000 0.00333 0.00006 0.00334 1.82052 A15 1.89357 -0.00023 -0.00705 0.00130 -0.00557 1.88800 A16 1.99825 -0.00016 -0.00358 -0.00048 -0.00383 1.99442 A17 1.92542 0.00001 0.00865 -0.00099 0.00771 1.93314 A18 1.86542 0.00049 -0.00361 0.00022 -0.00325 1.86217 A19 1.94616 -0.00015 0.00157 0.00001 0.00172 1.94788 A20 1.90470 0.00006 -0.00910 0.00076 -0.00801 1.89669 A21 1.81260 -0.00022 0.00537 0.00065 0.00594 1.81854 D1 -2.96802 0.00014 0.00522 -0.00333 0.00186 -2.96616 D2 0.18528 0.00005 0.00498 -0.00531 -0.00035 0.18493 D3 -0.74177 -0.00011 -0.00027 -0.00546 -0.00573 -0.74750 D4 2.41153 -0.00020 -0.00051 -0.00743 -0.00793 2.40360 D5 1.21409 0.00004 0.00244 -0.00606 -0.00361 1.21048 D6 -1.91579 -0.00004 0.00220 -0.00803 -0.00582 -1.92161 D7 -2.43989 0.00000 -0.03201 0.00853 -0.02341 -2.46331 D8 -0.19909 0.00009 -0.02514 0.00529 -0.01980 -0.21889 D9 1.88178 -0.00012 -0.03649 0.00801 -0.02856 1.85321 D10 0.69002 0.00008 -0.03175 0.01050 -0.02120 0.66882 D11 2.93082 0.00017 -0.02489 0.00727 -0.01759 2.91323 D12 -1.27150 -0.00003 -0.03623 0.00998 -0.02635 -1.29785 D13 -3.08468 0.00030 0.06164 -0.00130 0.06028 -3.02440 D14 -0.87255 -0.00003 0.06865 -0.00251 0.06607 -0.80648 D15 1.08718 -0.00003 0.07697 -0.00211 0.07502 1.16220 D16 0.06860 0.00022 0.06144 -0.00326 0.05809 0.12670 D17 2.28073 -0.00011 0.06845 -0.00448 0.06388 2.34461 D18 -2.04273 -0.00010 0.07677 -0.00408 0.07284 -1.96988 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.097722 0.001800 NO RMS Displacement 0.030885 0.001200 NO Predicted change in Energy=-2.233126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014992 -0.105665 0.011277 2 6 0 0.004586 -0.004087 1.473827 3 6 0 1.265878 0.148302 2.203845 4 1 0 1.266811 -0.430015 3.136996 5 1 0 2.159188 -0.038990 1.604999 6 1 0 1.288120 1.206124 2.536889 7 6 0 -1.262709 -0.066464 2.209029 8 1 0 -1.171548 0.133720 3.277900 9 1 0 -2.017870 0.579460 1.739259 10 1 0 -1.659398 -1.091418 2.072834 11 1 0 -0.969144 -0.043219 -0.454784 12 1 0 0.713815 0.623062 -0.424720 13 1 0 0.469642 -1.085389 -0.233540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466110 0.000000 3 C 2.537040 1.465267 0.000000 4 H 3.382658 2.130905 1.097826 0.000000 5 H 2.672447 2.158874 1.091650 1.815558 0.000000 6 H 3.117750 2.059653 1.109234 1.742851 1.782551 7 C 2.542473 1.466441 2.537696 2.718780 3.474908 8 H 3.483677 2.157999 2.663616 2.506641 3.731251 9 H 2.754604 2.121629 3.344359 3.709695 4.224727 10 H 2.832897 2.076039 3.179828 3.183174 3.988493 11 H 1.090704 2.160838 3.478550 4.248528 3.745556 12 H 1.099768 2.121509 2.727549 3.755075 2.578211 13 H 1.107475 2.073788 2.845493 3.524983 2.707350 6 7 8 9 10 6 H 0.000000 7 C 2.869442 0.000000 8 H 2.783723 1.091269 0.000000 9 H 3.458105 1.099167 1.811728 0.000000 10 H 3.765887 1.107449 1.786377 1.741150 0.000000 11 H 3.950469 2.680041 3.742352 2.510255 2.822060 12 H 3.072607 3.364331 4.183711 3.485227 3.848292 13 H 3.687305 3.163130 4.063243 3.584881 3.138823 11 12 13 11 H 0.000000 12 H 1.810300 0.000000 13 H 1.790300 1.736368 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098302 -0.970912 -0.009440 2 6 0 -0.001094 -0.000966 -0.005593 3 6 0 0.292148 1.434538 0.012901 4 1 0 -0.409215 1.983519 0.654720 5 1 0 1.331695 1.679751 0.238537 6 1 0 0.066104 1.795118 -1.011446 7 6 0 -1.392892 -0.462854 -0.008154 8 1 0 -2.129790 0.334052 -0.121249 9 1 0 -1.538355 -1.257379 -0.753633 10 1 0 -1.562452 -0.967344 0.963021 11 1 0 0.793492 -2.001321 -0.196479 12 1 0 1.893981 -0.654908 -0.699748 13 1 0 1.575753 -0.910326 0.987992 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2647219 8.2210990 4.4527362 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8566308918 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.98D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997905 0.002727 0.001155 -0.064633 Ang= 7.42 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554193600 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000086993 -0.000294135 -0.000266617 2 6 -0.000049115 0.000039731 0.000549491 3 6 0.000173639 -0.000334118 -0.000220033 4 1 0.000021747 0.000076295 0.000026852 5 1 -0.000026810 0.000058775 0.000040883 6 1 -0.000070524 0.000056262 0.000001895 7 6 0.000243519 0.000487174 0.000175611 8 1 -0.000034655 -0.000037770 -0.000101296 9 1 -0.000172197 -0.000234346 0.000031252 10 1 -0.000117290 -0.000027720 -0.000302357 11 1 -0.000035633 0.000025731 0.000003188 12 1 -0.000025108 0.000086576 0.000002182 13 1 0.000005434 0.000097544 0.000058950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549491 RMS 0.000178113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365068 RMS 0.000112218 Search for a local minimum. Step number 17 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -7.97D-06 DEPred=-2.23D-05 R= 3.57D-01 Trust test= 3.57D-01 RLast= 1.73D-01 DXMaxT set to 1.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00088 0.00446 0.01745 0.05762 Eigenvalues --- 0.06668 0.06942 0.07661 0.08101 0.09052 Eigenvalues --- 0.15474 0.15573 0.15993 0.16008 0.16145 Eigenvalues --- 0.16447 0.16806 0.17281 0.18075 0.24978 Eigenvalues --- 0.29189 0.30024 0.31330 0.31876 0.32838 Eigenvalues --- 0.32933 0.33370 0.33545 0.34360 0.35193 Eigenvalues --- 0.36023 0.36909 0.37859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.87179459D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52312 2.94496 -6.49497 3.79521 0.23168 Iteration 1 RMS(Cart)= 0.01268589 RMS(Int)= 0.00012276 Iteration 2 RMS(Cart)= 0.00010146 RMS(Int)= 0.00007279 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77055 0.00021 -0.00018 0.00061 0.00043 2.77098 R2 2.06113 0.00004 -0.00014 0.00005 -0.00009 2.06104 R3 2.07826 0.00004 0.00067 0.00009 0.00075 2.07902 R4 2.09283 -0.00010 -0.00055 -0.00033 -0.00088 2.09195 R5 2.76895 -0.00001 0.00004 -0.00010 -0.00006 2.76889 R6 2.77117 -0.00004 0.00003 -0.00037 -0.00034 2.77083 R7 2.07459 -0.00002 0.00020 0.00032 0.00052 2.07511 R8 2.06292 -0.00005 -0.00002 -0.00014 -0.00015 2.06277 R9 2.09615 0.00005 -0.00024 -0.00009 -0.00033 2.09582 R10 2.06220 -0.00010 0.00008 -0.00017 -0.00010 2.06210 R11 2.07713 -0.00004 0.00062 0.00024 0.00085 2.07798 R12 2.09277 0.00010 -0.00068 0.00003 -0.00065 2.09212 A1 1.99972 -0.00003 -0.00057 0.00057 -0.00002 1.99971 A2 1.93273 -0.00003 -0.00214 -0.00135 -0.00351 1.92922 A3 1.85952 -0.00003 0.00309 0.00033 0.00343 1.86295 A4 1.94551 0.00000 -0.00140 -0.00031 -0.00174 1.94377 A5 1.90351 0.00006 0.00240 0.00044 0.00284 1.90635 A6 1.81078 0.00004 -0.00105 0.00038 -0.00066 1.81012 A7 2.09220 -0.00018 0.00062 -0.00088 -0.00025 2.09195 A8 2.09823 -0.00019 -0.00073 0.00033 -0.00040 2.09783 A9 2.09271 0.00037 0.00011 0.00056 0.00067 2.09338 A10 1.94919 0.00010 -0.00110 -0.00116 -0.00223 1.94696 A11 1.99682 0.00005 0.00068 -0.00020 0.00059 1.99740 A12 1.84007 -0.00015 0.00125 0.00140 0.00271 1.84277 A13 1.95542 -0.00001 -0.00068 -0.00052 -0.00113 1.95429 A14 1.82052 -0.00002 -0.00092 -0.00043 -0.00139 1.81914 A15 1.88800 0.00001 0.00042 0.00115 0.00171 1.88971 A16 1.99442 0.00007 0.00011 0.00008 0.00039 1.99481 A17 1.93314 0.00028 -0.00244 -0.00100 -0.00340 1.92974 A18 1.86217 -0.00021 0.00313 0.00028 0.00354 1.86571 A19 1.94788 -0.00006 -0.00165 -0.00005 -0.00160 1.94628 A20 1.89669 0.00012 0.00130 0.00163 0.00320 1.89989 A21 1.81854 -0.00024 -0.00093 -0.00093 -0.00191 1.81663 D1 -2.96616 -0.00001 -0.01440 -0.00039 -0.01481 -2.98098 D2 0.18493 0.00000 -0.01541 -0.00169 -0.01711 0.16782 D3 -0.74750 -0.00006 -0.01871 -0.00151 -0.02020 -0.76770 D4 2.40360 -0.00005 -0.01972 -0.00280 -0.02250 2.38109 D5 1.21048 -0.00004 -0.01930 -0.00153 -0.02083 1.18965 D6 -1.92161 -0.00003 -0.02031 -0.00282 -0.02313 -1.94474 D7 -2.46331 -0.00005 0.00643 0.00919 0.01567 -2.44763 D8 -0.21889 0.00006 0.00533 0.00724 0.01260 -0.20629 D9 1.85321 0.00001 0.00746 0.00947 0.01686 1.87008 D10 0.66882 -0.00006 0.00744 0.01048 0.01796 0.68678 D11 2.91323 0.00005 0.00633 0.00853 0.01489 2.92812 D12 -1.29785 -0.00001 0.00846 0.01077 0.01915 -1.27870 D13 -3.02440 -0.00009 -0.00080 -0.00695 -0.00781 -3.03221 D14 -0.80648 0.00012 -0.00469 -0.00781 -0.01255 -0.81903 D15 1.16220 -0.00014 -0.00546 -0.00923 -0.01455 1.14766 D16 0.12670 -0.00008 -0.00179 -0.00824 -0.01011 0.11659 D17 2.34461 0.00013 -0.00568 -0.00910 -0.01485 2.32977 D18 -1.96988 -0.00013 -0.00645 -0.01052 -0.01684 -1.98673 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.043438 0.001800 NO RMS Displacement 0.012687 0.001200 NO Predicted change in Energy=-4.398604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014625 -0.112700 0.011807 2 6 0 0.004791 -0.006233 1.474241 3 6 0 1.266547 0.148317 2.202935 4 1 0 1.271751 -0.440349 3.129906 5 1 0 2.160094 -0.028932 1.601537 6 1 0 1.283640 1.201875 2.548964 7 6 0 -1.262631 -0.063065 2.209311 8 1 0 -1.170492 0.132757 3.278854 9 1 0 -2.010056 0.594252 1.741924 10 1 0 -1.672331 -1.081541 2.066027 11 1 0 -0.970932 -0.066205 -0.452997 12 1 0 0.699118 0.629844 -0.424618 13 1 0 0.488237 -1.082598 -0.234081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466337 0.000000 3 C 2.537022 1.465234 0.000000 4 H 3.377908 2.129524 1.098103 0.000000 5 H 2.671571 2.159178 1.091569 1.815029 0.000000 6 H 3.126607 2.061555 1.109059 1.741992 1.783446 7 C 2.542218 1.466260 2.538005 2.722670 3.476435 8 H 3.484013 2.158064 2.664021 2.513004 3.732605 9 H 2.755434 2.119397 3.338790 3.710411 4.218793 10 H 2.829186 2.078278 3.188778 3.195401 4.001402 11 H 1.090655 2.160990 3.479412 4.243443 3.745106 12 H 1.100167 2.119516 2.730911 3.756043 2.583358 13 H 1.107010 2.076209 2.839008 3.513230 2.697186 6 7 8 9 10 6 H 0.000000 7 C 2.863378 0.000000 8 H 2.774620 1.091218 0.000000 9 H 3.445135 1.099618 1.811076 0.000000 10 H 3.766296 1.107104 1.788104 1.739937 0.000000 11 H 3.962688 2.678243 3.742476 2.516677 2.805058 12 H 3.084003 3.356511 4.178306 3.469120 3.841344 13 H 3.687387 3.174138 4.070526 3.599706 3.155717 11 12 13 11 H 0.000000 12 H 1.809519 0.000000 13 H 1.791690 1.735866 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.059477 -1.013047 -0.008615 2 6 0 -0.001345 -0.000732 -0.004289 3 6 0 0.348129 1.422117 0.012395 4 1 0 -0.321860 1.994404 0.667706 5 1 0 1.399265 1.626587 0.224120 6 1 0 0.119198 1.797096 -1.005935 7 6 0 -1.409789 -0.408401 -0.007477 8 1 0 -2.115836 0.416976 -0.112398 9 1 0 -1.584753 -1.187331 -0.763661 10 1 0 -1.598706 -0.920616 0.955656 11 1 0 0.712612 -2.032812 -0.179764 12 1 0 1.854548 -0.735885 -0.716719 13 1 0 1.556704 -0.958042 0.978912 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2630957 8.2221214 4.4523888 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8540081922 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.99D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.000239 -0.001198 0.019326 Ang= -2.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554187159 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000030715 -0.000147367 -0.000085505 2 6 -0.000004898 -0.000030894 0.000256153 3 6 0.000277596 -0.000193331 -0.000172611 4 1 0.000006690 0.000068684 0.000044944 5 1 -0.000066441 0.000002757 0.000035867 6 1 -0.000101854 0.000010608 0.000027118 7 6 0.000182970 0.000635606 0.000228937 8 1 -0.000078340 -0.000105876 -0.000110127 9 1 -0.000144840 -0.000231695 0.000057964 10 1 -0.000062959 -0.000080011 -0.000287837 11 1 -0.000037778 -0.000007611 -0.000010045 12 1 -0.000017236 0.000051892 -0.000013356 13 1 0.000016374 0.000027237 0.000028498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635606 RMS 0.000157030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308735 RMS 0.000106809 Search for a local minimum. Step number 18 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= 6.44D-06 DEPred=-4.40D-06 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.16D-02 DXMaxT set to 6.10D-01 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00102 0.00425 0.01706 0.05494 Eigenvalues --- 0.06522 0.06633 0.07547 0.07930 0.08735 Eigenvalues --- 0.15396 0.15483 0.15987 0.16032 0.16137 Eigenvalues --- 0.16407 0.16752 0.17012 0.17761 0.24181 Eigenvalues --- 0.26387 0.29625 0.31329 0.31717 0.32228 Eigenvalues --- 0.32901 0.33349 0.33388 0.34373 0.35007 Eigenvalues --- 0.35253 0.36133 0.37176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.83602523D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92227 -1.60988 2.43226 -4.88391 3.13925 Iteration 1 RMS(Cart)= 0.02586783 RMS(Int)= 0.00039615 Iteration 2 RMS(Cart)= 0.00039482 RMS(Int)= 0.00003934 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77098 0.00009 -0.00044 0.00031 -0.00013 2.77084 R2 2.06104 0.00004 -0.00008 0.00007 -0.00001 2.06103 R3 2.07902 0.00003 0.00084 0.00006 0.00090 2.07992 R4 2.09195 -0.00002 -0.00060 -0.00010 -0.00070 2.09125 R5 2.76889 0.00006 0.00008 0.00010 0.00019 2.76908 R6 2.77083 0.00003 0.00033 -0.00031 0.00002 2.77085 R7 2.07511 0.00000 0.00079 0.00034 0.00113 2.07624 R8 2.06277 -0.00007 -0.00030 -0.00020 -0.00050 2.06226 R9 2.09582 0.00002 -0.00062 -0.00013 -0.00075 2.09506 R10 2.06210 -0.00013 -0.00046 -0.00015 -0.00061 2.06149 R11 2.07798 -0.00007 0.00154 0.00026 0.00180 2.07977 R12 2.09212 0.00013 -0.00122 -0.00005 -0.00128 2.09085 A1 1.99971 -0.00002 -0.00015 0.00026 0.00010 1.99981 A2 1.92922 0.00001 -0.00301 -0.00058 -0.00359 1.92563 A3 1.86295 -0.00003 0.00335 0.00022 0.00358 1.86652 A4 1.94377 -0.00001 -0.00147 -0.00026 -0.00176 1.94202 A5 1.90635 0.00002 0.00301 -0.00008 0.00293 1.90928 A6 1.81012 0.00002 -0.00149 0.00049 -0.00099 1.80913 A7 2.09195 -0.00008 0.00103 -0.00045 0.00058 2.09253 A8 2.09783 -0.00020 -0.00155 -0.00013 -0.00168 2.09615 A9 2.09338 0.00028 0.00052 0.00059 0.00112 2.09450 A10 1.94696 0.00008 -0.00370 -0.00103 -0.00471 1.94225 A11 1.99740 0.00001 0.00141 -0.00047 0.00100 1.99840 A12 1.84277 -0.00014 0.00327 0.00148 0.00479 1.84757 A13 1.95429 0.00000 -0.00145 -0.00065 -0.00206 1.95223 A14 1.81914 -0.00003 -0.00276 -0.00059 -0.00338 1.81576 A15 1.88971 0.00007 0.00317 0.00152 0.00477 1.89448 A16 1.99481 0.00015 0.00144 0.00057 0.00212 1.99693 A17 1.92974 0.00029 -0.00650 -0.00105 -0.00752 1.92222 A18 1.86571 -0.00031 0.00599 0.00064 0.00670 1.87241 A19 1.94628 -0.00008 -0.00291 -0.00081 -0.00367 1.94261 A20 1.89989 0.00009 0.00562 0.00122 0.00699 1.90688 A21 1.81663 -0.00019 -0.00391 -0.00055 -0.00448 1.81215 D1 -2.98098 -0.00003 -0.02117 0.00051 -0.02067 -3.00165 D2 0.16782 -0.00001 -0.02281 -0.00135 -0.02417 0.14365 D3 -0.76770 -0.00005 -0.02592 -0.00012 -0.02602 -0.79373 D4 2.38109 -0.00003 -0.02755 -0.00199 -0.02952 2.35157 D5 1.18965 -0.00003 -0.02731 0.00030 -0.02702 1.16263 D6 -1.94474 -0.00001 -0.02895 -0.00157 -0.03052 -1.97526 D7 -2.44763 -0.00005 0.02351 0.00866 0.03219 -2.41544 D8 -0.20629 0.00003 0.01957 0.00642 0.02600 -0.18029 D9 1.87008 0.00003 0.02677 0.00903 0.03576 1.90584 D10 0.68678 -0.00007 0.02513 0.01052 0.03568 0.72245 D11 2.92812 0.00001 0.02119 0.00828 0.02949 2.95761 D12 -1.27870 0.00001 0.02839 0.01089 0.03924 -1.23946 D13 -3.03221 -0.00014 -0.02376 -0.00716 -0.03095 -3.06317 D14 -0.81903 0.00012 -0.03182 -0.00869 -0.04054 -0.85957 D15 1.14766 -0.00013 -0.03648 -0.00950 -0.04591 1.10175 D16 0.11659 -0.00012 -0.02539 -0.00903 -0.03445 0.08213 D17 2.32977 0.00014 -0.03345 -0.01056 -0.04404 2.28573 D18 -1.98673 -0.00011 -0.03811 -0.01137 -0.04941 -2.03614 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.076002 0.001800 NO RMS Displacement 0.025876 0.001200 NO Predicted change in Energy=-8.283945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014031 -0.127191 0.013383 2 6 0 0.006198 -0.009364 1.474887 3 6 0 1.268430 0.153079 2.201234 4 1 0 1.283577 -0.455845 3.115633 5 1 0 2.162568 -0.001937 1.595076 6 1 0 1.271485 1.197355 2.573533 7 6 0 -1.261641 -0.058545 2.209816 8 1 0 -1.167918 0.114855 3.282757 9 1 0 -1.989841 0.630380 1.755548 10 1 0 -1.701973 -1.059098 2.038981 11 1 0 -0.973655 -0.106424 -0.448745 12 1 0 0.677366 0.632182 -0.427930 13 1 0 0.513736 -1.084026 -0.230362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466267 0.000000 3 C 2.537472 1.465333 0.000000 4 H 3.368044 2.126757 1.098701 0.000000 5 H 2.670890 2.159730 1.091302 1.814043 0.000000 6 H 3.144834 2.064981 1.108660 1.739853 1.785975 7 C 2.540939 1.466272 2.538920 2.730657 3.479413 8 H 3.484881 2.159253 2.665886 2.522590 3.735511 9 H 2.761260 2.114761 3.323068 3.707423 4.203341 10 H 2.813568 2.082784 3.212319 3.230574 4.031044 11 H 1.090649 2.160993 3.480902 4.233436 3.744865 12 H 1.100644 2.117253 2.737043 3.756080 2.588530 13 H 1.106640 2.078549 2.830663 3.490409 2.687338 6 7 8 9 10 6 H 0.000000 7 C 2.850666 0.000000 8 H 2.761430 1.090896 0.000000 9 H 3.409810 1.100569 1.809335 0.000000 10 H 3.770779 1.106429 1.791747 1.737106 0.000000 11 H 3.984301 2.674542 3.743101 2.536616 2.761668 12 H 3.111459 3.345826 4.176350 3.446965 3.821954 13 H 3.693333 3.187169 4.075203 3.626420 3.171735 11 12 13 11 H 0.000000 12 H 1.808823 0.000000 13 H 1.793245 1.735275 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.887088 -1.166430 -0.007695 2 6 0 -0.001129 0.000181 -0.002312 3 6 0 0.567231 1.350731 0.011216 4 1 0 0.013239 2.009727 0.693828 5 1 0 1.642405 1.387443 0.194498 6 1 0 0.366129 1.774113 -0.993490 7 6 0 -1.455889 -0.183158 -0.005746 8 1 0 -2.026985 0.743409 -0.079078 9 1 0 -1.746153 -0.895147 -0.793192 10 1 0 -1.723794 -0.703580 0.933175 11 1 0 0.381146 -2.121165 -0.156089 12 1 0 1.697883 -1.026370 -0.738730 13 1 0 1.412330 -1.176376 0.966303 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2559741 8.2284701 4.4517209 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8497267576 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.01D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996935 -0.001515 -0.002064 0.078193 Ang= -8.97 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554211086 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000048575 -0.000111031 -0.000118760 2 6 -0.000077997 0.000020199 0.000171434 3 6 0.000070870 -0.000073104 -0.000103187 4 1 -0.000009579 0.000022238 0.000018343 5 1 -0.000025987 -0.000004252 0.000006979 6 1 -0.000022007 -0.000006594 0.000015909 7 6 0.000146105 0.000391276 0.000170510 8 1 -0.000017597 -0.000074228 -0.000034194 9 1 -0.000071452 -0.000133754 -0.000000288 10 1 -0.000013666 -0.000063835 -0.000164250 11 1 -0.000014207 -0.000019134 -0.000020279 12 1 -0.000019012 0.000035427 0.000030586 13 1 0.000005955 0.000016792 0.000027197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391276 RMS 0.000095738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208417 RMS 0.000057460 Search for a local minimum. Step number 19 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -2.39D-05 DEPred=-8.28D-06 R= 2.89D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.0265D+00 4.3985D-01 Trust test= 2.89D+00 RLast= 1.47D-01 DXMaxT set to 6.10D-01 ITU= 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00015 0.00085 0.00454 0.01705 0.05234 Eigenvalues --- 0.06532 0.06631 0.07597 0.07846 0.08784 Eigenvalues --- 0.15215 0.15488 0.15934 0.16020 0.16201 Eigenvalues --- 0.16513 0.16711 0.16985 0.17701 0.23227 Eigenvalues --- 0.26030 0.29625 0.31328 0.31645 0.32146 Eigenvalues --- 0.32916 0.33353 0.33381 0.34347 0.34954 Eigenvalues --- 0.35266 0.36115 0.37402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.64365325D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16239 1.41821 -1.82704 0.57586 -0.32941 Iteration 1 RMS(Cart)= 0.04037155 RMS(Int)= 0.00094682 Iteration 2 RMS(Cart)= 0.00095302 RMS(Int)= 0.00006643 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77084 0.00009 -0.00035 0.00024 -0.00012 2.77073 R2 2.06103 0.00002 -0.00014 0.00003 -0.00010 2.06092 R3 2.07992 0.00000 0.00158 0.00004 0.00162 2.08153 R4 2.09125 -0.00002 -0.00128 -0.00005 -0.00133 2.08992 R5 2.76908 -0.00003 0.00025 0.00001 0.00026 2.76933 R6 2.77085 -0.00006 0.00014 -0.00041 -0.00027 2.77058 R7 2.07624 0.00000 0.00168 0.00004 0.00172 2.07797 R8 2.06226 -0.00002 -0.00064 -0.00004 -0.00068 2.06158 R9 2.09506 0.00000 -0.00130 0.00000 -0.00131 2.09376 R10 2.06149 -0.00005 -0.00084 0.00005 -0.00080 2.06070 R11 2.07977 -0.00004 0.00278 -0.00003 0.00274 2.08252 R12 2.09085 0.00009 -0.00198 0.00015 -0.00183 2.08902 A1 1.99981 0.00003 0.00055 0.00000 0.00048 2.00028 A2 1.92563 -0.00005 -0.00658 -0.00041 -0.00700 1.91863 A3 1.86652 -0.00003 0.00637 0.00027 0.00661 1.87313 A4 1.94202 0.00001 -0.00291 -0.00023 -0.00320 1.93882 A5 1.90928 0.00001 0.00561 -0.00007 0.00547 1.91475 A6 1.80913 0.00004 -0.00257 0.00051 -0.00202 1.80711 A7 2.09253 -0.00010 0.00110 -0.00033 0.00076 2.09329 A8 2.09615 0.00000 -0.00198 0.00008 -0.00191 2.09424 A9 2.09450 0.00009 0.00092 0.00026 0.00116 2.09566 A10 1.94225 0.00001 -0.00783 -0.00003 -0.00787 1.93438 A11 1.99840 -0.00001 0.00186 -0.00044 0.00133 1.99974 A12 1.84757 -0.00002 0.00765 0.00068 0.00828 1.85585 A13 1.95223 0.00001 -0.00312 -0.00024 -0.00341 1.94882 A14 1.81576 -0.00002 -0.00483 -0.00007 -0.00486 1.81089 A15 1.89448 0.00002 0.00704 0.00022 0.00714 1.90162 A16 1.99693 0.00007 0.00265 0.00060 0.00307 2.00000 A17 1.92222 0.00014 -0.01197 0.00047 -0.01153 1.91069 A18 1.87241 -0.00021 0.01014 -0.00069 0.00934 1.88175 A19 1.94261 0.00000 -0.00477 -0.00016 -0.00502 1.93759 A20 1.90688 0.00006 0.01104 -0.00038 0.01043 1.91731 A21 1.81215 -0.00008 -0.00662 0.00007 -0.00648 1.80567 D1 -3.00165 -0.00003 -0.03720 -0.00116 -0.03836 -3.04000 D2 0.14365 0.00000 -0.04192 -0.00099 -0.04289 0.10076 D3 -0.79373 -0.00004 -0.04638 -0.00181 -0.04816 -0.84189 D4 2.35157 -0.00001 -0.05109 -0.00164 -0.05270 2.29887 D5 1.16263 -0.00004 -0.04914 -0.00127 -0.05046 1.11217 D6 -1.97526 -0.00001 -0.05386 -0.00110 -0.05499 -2.03025 D7 -2.41544 0.00000 0.04864 0.00088 0.04948 -2.36596 D8 -0.18029 0.00001 0.03888 0.00014 0.03898 -0.14131 D9 1.90584 0.00002 0.05377 0.00061 0.05444 1.96028 D10 0.72245 -0.00003 0.05333 0.00071 0.05401 0.77647 D11 2.95761 -0.00001 0.04357 -0.00004 0.04351 3.00112 D12 -1.23946 0.00000 0.05846 0.00044 0.05897 -1.18048 D13 -3.06317 -0.00010 -0.04636 0.00040 -0.04591 -3.10907 D14 -0.85957 0.00007 -0.06088 0.00104 -0.05978 -0.91935 D15 1.10175 -0.00007 -0.06901 0.00099 -0.06815 1.03360 D16 0.08213 -0.00007 -0.05108 0.00057 -0.05045 0.03169 D17 2.28573 0.00009 -0.06560 0.00122 -0.06432 2.22141 D18 -2.03614 -0.00004 -0.07374 0.00116 -0.07269 -2.10883 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.127637 0.001800 NO RMS Displacement 0.040389 0.001200 NO Predicted change in Energy=-2.878508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013140 -0.149789 0.015806 2 6 0 0.007714 -0.013999 1.475701 3 6 0 1.270556 0.159165 2.198778 4 1 0 1.300019 -0.480133 3.092968 5 1 0 2.164773 0.036003 1.586115 6 1 0 1.255294 1.187646 2.610592 7 6 0 -1.260514 -0.050501 2.210411 8 1 0 -1.165182 0.090405 3.287533 9 1 0 -1.958049 0.683778 1.775980 10 1 0 -1.745331 -1.021495 2.000256 11 1 0 -0.976548 -0.173967 -0.441717 12 1 0 0.637731 0.639112 -0.432329 13 1 0 0.558758 -1.080803 -0.226283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466206 0.000000 3 C 2.538092 1.465468 0.000000 4 H 3.351732 2.122001 1.099612 0.000000 5 H 2.670189 2.160463 1.090940 1.812404 0.000000 6 H 3.172474 2.070842 1.107969 1.736714 1.789690 7 C 2.539359 1.466128 2.539765 2.742228 3.482789 8 H 3.485733 2.160861 2.668882 2.537830 3.739838 9 H 2.771034 2.107435 3.298161 3.701912 4.177717 10 H 2.791081 2.088868 3.244833 3.280434 4.071699 11 H 1.090594 2.161215 3.483198 4.215506 3.744875 12 H 1.101500 2.112831 2.748370 3.757533 2.601867 13 H 1.105936 2.082900 2.815155 3.453651 2.666707 6 7 8 9 10 6 H 0.000000 7 C 2.832391 0.000000 8 H 2.742424 1.090474 0.000000 9 H 3.357980 1.102022 1.807076 0.000000 10 H 3.775786 1.105460 1.797214 1.733063 0.000000 11 H 4.018917 2.670143 3.743365 2.572401 2.696769 12 H 3.153037 3.326105 4.170006 3.408327 3.788676 13 H 3.698498 3.210725 4.085414 3.668395 3.204656 11 12 13 11 H 0.000000 12 H 1.807507 0.000000 13 H 1.796087 1.734012 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396981 -1.410183 -0.005825 2 6 0 -0.000426 0.001124 0.000468 3 6 0 1.023750 1.049257 0.009238 4 1 0 0.769984 1.837927 0.732253 5 1 0 2.042937 0.686575 0.150199 6 1 0 0.955791 1.559501 -0.971898 7 6 0 -1.421343 0.362395 -0.003077 8 1 0 -1.616836 1.434862 -0.030120 9 1 0 -1.929401 -0.153019 -0.834147 10 1 0 -1.885380 -0.081236 0.896869 11 1 0 -0.429119 -2.114122 -0.112705 12 1 0 1.165050 -1.580527 -0.776770 13 1 0 0.933202 -1.605514 0.941491 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2511077 8.2337956 4.4510475 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8476857834 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.04D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982531 -0.002876 -0.002691 0.186057 Ang= -21.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554194859 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000219600 -0.000045658 -0.000074511 2 6 -0.000143492 -0.000044916 0.000087967 3 6 -0.000072216 0.000289601 0.000064538 4 1 -0.000018043 -0.000097057 -0.000032529 5 1 0.000012383 -0.000068075 -0.000012034 6 1 0.000033397 -0.000048098 -0.000038223 7 6 0.000000244 -0.000081553 -0.000159571 8 1 -0.000007551 0.000027760 0.000041211 9 1 0.000019929 0.000084896 0.000050447 10 1 0.000087735 -0.000043468 0.000074168 11 1 -0.000011082 0.000016494 -0.000010815 12 1 -0.000039022 0.000028434 0.000023415 13 1 -0.000081884 -0.000018362 -0.000014063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289601 RMS 0.000083296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132249 RMS 0.000048794 Search for a local minimum. Step number 20 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= 1.62D-05 DEPred=-2.88D-06 R=-5.64D+00 Trust test=-5.64D+00 RLast= 2.29D-01 DXMaxT set to 3.05D-01 ITU= -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00092 0.00452 0.01714 0.05238 Eigenvalues --- 0.06527 0.06675 0.07608 0.07915 0.08823 Eigenvalues --- 0.15272 0.15476 0.15918 0.16007 0.16189 Eigenvalues --- 0.16365 0.16618 0.16979 0.17530 0.23094 Eigenvalues --- 0.25828 0.29593 0.31326 0.31671 0.32139 Eigenvalues --- 0.32908 0.33336 0.33384 0.34325 0.34910 Eigenvalues --- 0.35248 0.36108 0.37313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-4.16376291D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.36925 0.40510 1.26419 -1.27083 0.23230 Iteration 1 RMS(Cart)= 0.01383720 RMS(Int)= 0.00011176 Iteration 2 RMS(Cart)= 0.00011026 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77073 0.00008 0.00001 0.00025 0.00026 2.77099 R2 2.06092 0.00001 0.00003 0.00003 0.00006 2.06098 R3 2.08153 -0.00001 -0.00057 0.00009 -0.00048 2.08105 R4 2.08992 -0.00002 0.00043 -0.00012 0.00031 2.09023 R5 2.76933 -0.00004 -0.00015 0.00007 -0.00008 2.76925 R6 2.77058 -0.00008 0.00024 -0.00037 -0.00013 2.77045 R7 2.07797 0.00003 -0.00060 0.00000 -0.00060 2.07737 R8 2.06158 0.00002 0.00025 -0.00001 0.00024 2.06182 R9 2.09376 -0.00006 0.00046 -0.00004 0.00042 2.09418 R10 2.06070 0.00004 0.00020 0.00004 0.00024 2.06094 R11 2.08252 0.00002 -0.00088 -0.00004 -0.00092 2.08160 R12 2.08902 -0.00001 0.00059 0.00019 0.00078 2.08980 A1 2.00028 -0.00001 -0.00010 -0.00026 -0.00037 1.99992 A2 1.91863 -0.00003 0.00244 -0.00038 0.00206 1.92069 A3 1.87313 0.00005 -0.00240 0.00067 -0.00174 1.87139 A4 1.93882 -0.00001 0.00121 -0.00044 0.00076 1.93958 A5 1.91475 -0.00003 -0.00173 0.00006 -0.00169 1.91306 A6 1.80711 0.00005 0.00050 0.00047 0.00097 1.80808 A7 2.09329 -0.00006 -0.00019 -0.00026 -0.00045 2.09283 A8 2.09424 0.00013 0.00062 0.00002 0.00064 2.09487 A9 2.09566 -0.00007 -0.00042 0.00024 -0.00018 2.09548 A10 1.93438 -0.00010 0.00266 0.00001 0.00267 1.93705 A11 1.99974 -0.00003 -0.00013 -0.00042 -0.00057 1.99916 A12 1.85585 0.00008 -0.00313 0.00037 -0.00277 1.85308 A13 1.94882 0.00000 0.00132 -0.00025 0.00105 1.94987 A14 1.81089 0.00006 0.00162 0.00032 0.00194 1.81283 A15 1.90162 0.00001 -0.00251 0.00009 -0.00245 1.89917 A16 2.00000 -0.00001 -0.00112 0.00052 -0.00065 1.99935 A17 1.91069 0.00001 0.00365 0.00085 0.00449 1.91517 A18 1.88175 -0.00004 -0.00298 -0.00099 -0.00400 1.87776 A19 1.93759 -0.00004 0.00194 -0.00021 0.00170 1.93929 A20 1.91731 -0.00001 -0.00297 -0.00051 -0.00354 1.91376 A21 1.80567 0.00010 0.00174 0.00028 0.00204 1.80770 D1 -3.04000 0.00003 0.01304 -0.00104 0.01200 -3.02800 D2 0.10076 0.00003 0.01482 -0.00113 0.01369 0.11445 D3 -0.84189 -0.00002 0.01660 -0.00215 0.01445 -0.82743 D4 2.29887 -0.00002 0.01837 -0.00224 0.01614 2.31502 D5 1.11217 0.00004 0.01713 -0.00144 0.01568 1.12785 D6 -2.03025 0.00005 0.01890 -0.00153 0.01737 -2.01289 D7 -2.36596 0.00006 -0.01676 -0.00107 -0.01784 -2.38380 D8 -0.14131 -0.00006 -0.01277 -0.00176 -0.01454 -0.15585 D9 1.96028 -0.00001 -0.01826 -0.00165 -0.01989 1.94038 D10 0.77647 0.00005 -0.01854 -0.00098 -0.01953 0.75693 D11 3.00112 -0.00006 -0.01455 -0.00168 -0.01623 2.98489 D12 -1.18048 -0.00001 -0.02005 -0.00156 -0.02158 -1.20207 D13 -3.10907 0.00001 0.01383 0.00141 0.01525 -3.09382 D14 -0.91935 -0.00004 0.01847 0.00222 0.02071 -0.89864 D15 1.03360 0.00007 0.02081 0.00246 0.02322 1.05683 D16 0.03169 0.00001 0.01560 0.00133 0.01695 0.04863 D17 2.22141 -0.00004 0.02025 0.00213 0.02240 2.24381 D18 -2.10883 0.00007 0.02258 0.00237 0.02492 -2.08391 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.041896 0.001800 NO RMS Displacement 0.013837 0.001200 NO Predicted change in Energy=-2.621396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013464 -0.142145 0.015058 2 6 0 0.007154 -0.012346 1.475634 3 6 0 1.269933 0.156849 2.199670 4 1 0 1.293902 -0.471368 3.101458 5 1 0 2.164042 0.021249 1.589248 6 1 0 1.261834 1.191406 2.596805 7 6 0 -1.260898 -0.052921 2.210292 8 1 0 -1.166410 0.098714 3.286160 9 1 0 -1.969512 0.665769 1.769014 10 1 0 -1.730181 -1.034636 2.012892 11 1 0 -0.975831 -0.151796 -0.443928 12 1 0 0.650224 0.638074 -0.430520 13 1 0 0.544641 -1.081426 -0.227972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466346 0.000000 3 C 2.537842 1.465423 0.000000 4 H 3.357644 2.123611 1.099297 0.000000 5 H 2.670161 2.160140 1.091070 1.812897 0.000000 6 H 3.162626 2.068880 1.108193 1.737965 1.788413 7 C 2.539885 1.466058 2.539532 2.737933 3.481582 8 H 3.485717 2.160461 2.668260 2.532241 3.738640 9 H 2.767902 2.110242 3.307336 3.703830 4.187361 10 H 2.797889 2.086158 3.233451 3.263024 4.057012 11 H 1.090626 2.161116 3.482431 4.221797 3.744670 12 H 1.101247 2.114239 2.744725 3.757665 2.598381 13 H 1.106102 2.081850 2.820074 3.466795 2.672198 6 7 8 9 10 6 H 0.000000 7 C 2.839351 0.000000 8 H 2.750556 1.090602 0.000000 9 H 3.376852 1.101533 1.807832 0.000000 10 H 3.774701 1.105874 1.795419 1.734397 0.000000 11 H 4.007167 2.671315 3.743345 2.559868 2.717428 12 H 3.137665 3.332229 4.171903 3.420780 3.799283 13 H 3.695876 3.203581 4.082836 3.655354 3.193506 11 12 13 11 H 0.000000 12 H 1.807797 0.000000 13 H 1.795183 1.734605 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595216 -1.338749 -0.006384 2 6 0 -0.000856 0.000965 -0.000530 3 6 0 0.862642 1.184911 0.009930 4 1 0 0.489593 1.938001 0.718551 5 1 0 1.921266 0.972395 0.166726 6 1 0 0.737679 1.666872 -0.980115 7 6 0 -1.458764 0.155298 -0.004051 8 1 0 -1.805017 1.188600 -0.046568 9 1 0 -1.894090 -0.442944 -0.820123 10 1 0 -1.848382 -0.330159 0.909999 11 1 0 -0.120152 -2.153178 -0.126456 12 1 0 1.391238 -1.394445 -0.765325 13 1 0 1.138434 -1.459693 0.949519 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2522244 8.2323614 4.4512904 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8479985655 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997428 0.001108 0.000752 -0.071656 Ang= 8.22 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=5684669. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -157.554212974 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000041015 -0.000033599 -0.000037551 2 6 0.000011159 -0.000016107 0.000022747 3 6 0.000043339 0.000122864 0.000012154 4 1 -0.000007060 -0.000036737 -0.000024701 5 1 -0.000009381 -0.000018257 -0.000006800 6 1 -0.000032904 -0.000043655 -0.000006075 7 6 -0.000027630 0.000023153 -0.000018203 8 1 0.000005205 0.000002926 0.000024917 9 1 0.000015976 -0.000010230 0.000009038 10 1 0.000020466 -0.000005073 0.000003834 11 1 -0.000012337 0.000011625 -0.000024521 12 1 -0.000010675 0.000000762 0.000029051 13 1 -0.000037173 0.000002328 0.000016110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122864 RMS 0.000029712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042417 RMS 0.000018526 Search for a local minimum. Step number 21 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.81D-05 DEPred=-2.62D-06 R= 6.91D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 5.1323D-01 2.3416D-01 Trust test= 6.91D+00 RLast= 7.81D-02 DXMaxT set to 3.05D-01 ITU= 1 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00044 0.00115 0.00500 0.01737 0.05155 Eigenvalues --- 0.06493 0.06666 0.07358 0.07791 0.09127 Eigenvalues --- 0.15067 0.15236 0.15912 0.15937 0.16185 Eigenvalues --- 0.16255 0.16634 0.17061 0.17282 0.22851 Eigenvalues --- 0.26085 0.29611 0.31346 0.31582 0.32072 Eigenvalues --- 0.32908 0.33318 0.33387 0.34297 0.34873 Eigenvalues --- 0.35330 0.36114 0.37394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.46595584D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.49947 0.18886 0.35168 -0.08960 0.04960 Iteration 1 RMS(Cart)= 0.00524285 RMS(Int)= 0.00001819 Iteration 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000353 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77099 0.00002 -0.00012 0.00022 0.00009 2.77108 R2 2.06098 0.00002 0.00001 0.00007 0.00007 2.06106 R3 2.08105 -0.00002 -0.00027 -0.00003 -0.00030 2.08076 R4 2.09023 -0.00002 0.00027 -0.00010 0.00017 2.09040 R5 2.76925 -0.00002 -0.00003 -0.00010 -0.00013 2.76912 R6 2.77045 0.00000 0.00017 -0.00013 0.00004 2.77049 R7 2.07737 0.00000 -0.00022 0.00005 -0.00017 2.07720 R8 2.06182 0.00000 0.00008 -0.00002 0.00006 2.06188 R9 2.09418 -0.00004 0.00018 -0.00010 0.00008 2.09426 R10 2.06094 0.00002 0.00011 0.00003 0.00014 2.06108 R11 2.08160 -0.00002 -0.00036 -0.00001 -0.00038 2.08122 R12 2.08980 0.00000 0.00016 0.00002 0.00018 2.08998 A1 1.99992 0.00003 0.00004 0.00005 0.00009 2.00001 A2 1.92069 -0.00004 0.00118 -0.00030 0.00089 1.92157 A3 1.87139 -0.00001 -0.00122 0.00000 -0.00121 1.87018 A4 1.93958 0.00000 0.00063 -0.00010 0.00054 1.94012 A5 1.91306 -0.00001 -0.00088 -0.00006 -0.00094 1.91212 A6 1.80808 0.00003 0.00014 0.00045 0.00059 1.80867 A7 2.09283 -0.00001 0.00003 -0.00026 -0.00024 2.09260 A8 2.09487 0.00002 0.00023 0.00014 0.00037 2.09524 A9 2.09548 -0.00001 -0.00026 0.00012 -0.00013 2.09535 A10 1.93705 -0.00004 0.00104 -0.00038 0.00067 1.93771 A11 1.99916 0.00000 -0.00012 -0.00005 -0.00016 1.99900 A12 1.85308 -0.00002 -0.00114 0.00018 -0.00095 1.85213 A13 1.94987 0.00001 0.00051 -0.00017 0.00035 1.95022 A14 1.81283 0.00003 0.00048 0.00012 0.00060 1.81343 A15 1.89917 0.00004 -0.00089 0.00035 -0.00054 1.89863 A16 1.99935 0.00000 -0.00057 0.00013 -0.00043 1.99892 A17 1.91517 0.00000 0.00122 0.00023 0.00145 1.91662 A18 1.87776 -0.00002 -0.00082 -0.00035 -0.00116 1.87659 A19 1.93929 0.00000 0.00065 -0.00007 0.00058 1.93987 A20 1.91376 0.00000 -0.00135 0.00015 -0.00120 1.91257 A21 1.80770 0.00001 0.00092 -0.00012 0.00079 1.80850 D1 -3.02800 0.00002 0.00585 0.00041 0.00626 -3.02174 D2 0.11445 0.00002 0.00640 0.00080 0.00720 0.12165 D3 -0.82743 0.00001 0.00774 0.00007 0.00780 -0.81963 D4 2.31502 0.00001 0.00828 0.00047 0.00874 2.32376 D5 1.12785 0.00002 0.00783 0.00046 0.00829 1.13614 D6 -2.01289 0.00001 0.00837 0.00085 0.00923 -2.00366 D7 -2.38380 0.00002 -0.00598 0.00174 -0.00424 -2.38804 D8 -0.15585 -0.00001 -0.00445 0.00114 -0.00332 -0.15917 D9 1.94038 0.00002 -0.00642 0.00167 -0.00475 1.93563 D10 0.75693 0.00003 -0.00652 0.00134 -0.00518 0.75176 D11 2.98489 0.00000 -0.00499 0.00074 -0.00425 2.98063 D12 -1.20207 0.00002 -0.00696 0.00127 -0.00569 -1.20775 D13 -3.09382 0.00000 0.00582 -0.00045 0.00537 -3.08845 D14 -0.89864 0.00000 0.00727 -0.00025 0.00701 -0.89163 D15 1.05683 0.00001 0.00850 -0.00046 0.00804 1.06487 D16 0.04863 0.00000 0.00636 -0.00005 0.00631 0.05494 D17 2.24381 0.00000 0.00781 0.00014 0.00795 2.25176 D18 -2.08391 0.00001 0.00904 -0.00007 0.00898 -2.07493 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.018184 0.001800 NO RMS Displacement 0.005243 0.001200 NO Predicted change in Energy=-5.928966D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013682 -0.139416 0.014696 2 6 0 0.006938 -0.011476 1.475484 3 6 0 1.269630 0.156606 2.199794 4 1 0 1.292348 -0.469195 3.103182 5 1 0 2.163696 0.018390 1.589840 6 1 0 1.262928 1.192501 2.593569 7 6 0 -1.260999 -0.053934 2.210277 8 1 0 -1.166589 0.101743 3.285650 9 1 0 -1.973619 0.659030 1.766667 10 1 0 -1.724591 -1.039410 2.017693 11 1 0 -0.975249 -0.142174 -0.445255 12 1 0 0.656742 0.635870 -0.430054 13 1 0 0.537445 -1.083114 -0.227733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466395 0.000000 3 C 2.537654 1.465356 0.000000 4 H 3.358941 2.123956 1.099206 0.000000 5 H 2.669932 2.159995 1.091101 1.813061 0.000000 6 H 3.159937 2.068136 1.108233 1.738334 1.788125 7 C 2.540215 1.466079 2.539393 2.736658 3.481193 8 H 3.485733 2.160251 2.667819 2.530935 3.738117 9 H 2.766999 2.111153 3.310392 3.704821 4.190353 10 H 2.800639 2.085386 3.229393 3.256586 4.052256 11 H 1.090664 2.161252 3.482102 4.223783 3.744378 12 H 1.101089 2.114799 2.742522 3.756184 2.594641 13 H 1.106194 2.081056 2.822391 3.470126 2.676112 6 7 8 9 10 6 H 0.000000 7 C 2.840901 0.000000 8 H 2.751596 1.090677 0.000000 9 H 3.382838 1.101333 1.808086 0.000000 10 H 3.773372 1.105971 1.794802 1.734856 0.000000 11 H 4.003155 2.672319 3.743763 2.555635 2.726290 12 H 3.133624 3.335402 4.173282 3.427086 3.803784 13 H 3.696552 3.199610 4.080623 3.649402 3.187579 11 12 13 11 H 0.000000 12 H 1.808031 0.000000 13 H 1.794694 1.734956 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690282 -1.292405 -0.006678 2 6 0 -0.000999 0.000813 -0.001065 3 6 0 0.775004 1.243778 0.010118 4 1 0 0.346294 1.969968 0.715177 5 1 0 1.845630 1.108051 0.170863 6 1 0 0.619713 1.712392 -0.982086 7 6 0 -1.466249 0.050005 -0.004357 8 1 0 -1.885446 1.055759 -0.052412 9 1 0 -1.859228 -0.583380 -0.815113 10 1 0 -1.818405 -0.454842 0.914493 11 1 0 0.036389 -2.156054 -0.133495 12 1 0 1.494066 -1.288513 -0.759216 13 1 0 1.232760 -1.376532 0.953688 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2533550 8.2314040 4.4514637 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8492056961 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999353 0.000287 0.000352 -0.035968 Ang= 4.12 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554206359 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000017570 0.000008701 -0.000009416 2 6 0.000006509 -0.000030038 -0.000051210 3 6 -0.000015612 0.000037168 -0.000024685 4 1 -0.000006607 -0.000011748 0.000013687 5 1 0.000026118 -0.000011840 0.000027990 6 1 0.000014785 -0.000010060 0.000014643 7 6 0.000009893 0.000080007 0.000053359 8 1 0.000003371 -0.000017793 -0.000016109 9 1 -0.000020257 -0.000017238 0.000009642 10 1 0.000007610 -0.000018714 -0.000032008 11 1 0.000000317 -0.000000313 0.000018749 12 1 -0.000028752 -0.000009454 -0.000003306 13 1 -0.000014946 0.000001321 -0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080007 RMS 0.000023996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088910 RMS 0.000024413 Search for a local minimum. Step number 22 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= 6.61D-06 DEPred=-5.93D-08 R=-1.12D+02 Trust test=-1.12D+02 RLast= 2.92D-02 DXMaxT set to 1.53D-01 ITU= -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00011 0.00114 0.00806 0.01879 0.05024 Eigenvalues --- 0.05848 0.06604 0.07160 0.07803 0.09172 Eigenvalues --- 0.14424 0.15071 0.15470 0.15981 0.16122 Eigenvalues --- 0.16256 0.16700 0.17082 0.19438 0.23803 Eigenvalues --- 0.28402 0.29712 0.31366 0.31898 0.32307 Eigenvalues --- 0.32853 0.33389 0.33639 0.34335 0.34754 Eigenvalues --- 0.35299 0.37187 0.37354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.97735178D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67712 0.24880 -0.03207 0.25032 -0.14417 Iteration 1 RMS(Cart)= 0.00230084 RMS(Int)= 0.00000484 Iteration 2 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77108 -0.00001 -0.00006 0.00001 -0.00005 2.77104 R2 2.06106 -0.00001 -0.00002 0.00001 -0.00001 2.06104 R3 2.08076 -0.00002 0.00009 -0.00009 0.00000 2.08075 R4 2.09040 -0.00001 -0.00004 -0.00002 -0.00005 2.09035 R5 2.76912 0.00003 0.00005 0.00002 0.00007 2.76919 R6 2.77049 0.00001 0.00003 -0.00001 0.00002 2.77051 R7 2.07720 0.00002 0.00008 0.00005 0.00013 2.07733 R8 2.06188 0.00001 -0.00004 0.00001 -0.00002 2.06186 R9 2.09426 0.00000 -0.00003 -0.00008 -0.00010 2.09416 R10 2.06108 -0.00002 -0.00007 0.00000 -0.00007 2.06101 R11 2.08122 0.00000 0.00016 0.00000 0.00016 2.08137 R12 2.08998 0.00002 -0.00011 0.00002 -0.00009 2.08989 A1 2.00001 -0.00003 -0.00004 -0.00005 -0.00009 1.99992 A2 1.92157 0.00003 -0.00021 0.00008 -0.00014 1.92144 A3 1.87018 0.00001 0.00033 -0.00013 0.00020 1.87038 A4 1.94012 0.00000 -0.00014 0.00004 -0.00011 1.94002 A5 1.91212 0.00000 0.00027 -0.00014 0.00013 1.91226 A6 1.80867 0.00000 -0.00019 0.00022 0.00003 1.80870 A7 2.09260 0.00009 0.00011 0.00020 0.00032 2.09292 A8 2.09524 -0.00003 -0.00021 0.00003 -0.00018 2.09506 A9 2.09535 -0.00005 0.00009 -0.00023 -0.00014 2.09521 A10 1.93771 -0.00003 -0.00026 -0.00045 -0.00071 1.93701 A11 1.99900 0.00005 0.00010 0.00024 0.00033 1.99933 A12 1.85213 0.00002 0.00032 0.00028 0.00060 1.85273 A13 1.95022 -0.00002 -0.00012 -0.00020 -0.00032 1.94989 A14 1.81343 -0.00001 -0.00031 -0.00004 -0.00034 1.81309 A15 1.89863 -0.00002 0.00029 0.00019 0.00047 1.89910 A16 1.99892 0.00000 0.00017 0.00001 0.00017 1.99909 A17 1.91662 0.00004 -0.00066 0.00012 -0.00055 1.91608 A18 1.87659 -0.00006 0.00065 -0.00030 0.00034 1.87693 A19 1.93987 0.00000 -0.00031 0.00006 -0.00025 1.93962 A20 1.91257 0.00002 0.00055 0.00012 0.00066 1.91322 A21 1.80850 -0.00001 -0.00036 -0.00003 -0.00039 1.80810 D1 -3.02174 -0.00001 -0.00182 0.00018 -0.00164 -3.02338 D2 0.12165 0.00000 -0.00227 0.00065 -0.00162 0.12003 D3 -0.81963 -0.00001 -0.00223 0.00026 -0.00197 -0.82160 D4 2.32376 -0.00001 -0.00268 0.00073 -0.00195 2.32181 D5 1.13614 0.00001 -0.00238 0.00048 -0.00190 1.13424 D6 -2.00366 0.00001 -0.00283 0.00095 -0.00187 -2.00553 D7 -2.38804 0.00000 0.00208 0.00093 0.00301 -2.38503 D8 -0.15917 -0.00001 0.00176 0.00046 0.00222 -0.15695 D9 1.93563 0.00001 0.00238 0.00104 0.00342 1.93906 D10 0.75176 -0.00001 0.00253 0.00046 0.00299 0.75474 D11 2.98063 -0.00002 0.00221 -0.00001 0.00220 2.98283 D12 -1.20775 0.00001 0.00283 0.00056 0.00340 -1.20435 D13 -3.08845 -0.00002 -0.00245 -0.00094 -0.00339 -3.09184 D14 -0.89163 0.00001 -0.00330 -0.00075 -0.00405 -0.89568 D15 1.06487 -0.00001 -0.00370 -0.00089 -0.00460 1.06027 D16 0.05494 -0.00002 -0.00290 -0.00047 -0.00337 0.05157 D17 2.25176 0.00002 -0.00375 -0.00028 -0.00403 2.24773 D18 -2.07493 0.00000 -0.00415 -0.00041 -0.00457 -2.07950 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006312 0.001800 NO RMS Displacement 0.002301 0.001200 NO Predicted change in Energy=-7.961095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013580 -0.140677 0.014725 2 6 0 0.007132 -0.011527 1.475382 3 6 0 1.269759 0.157288 2.199705 4 1 0 1.292992 -0.470396 3.101858 5 1 0 2.164095 0.020900 1.589758 6 1 0 1.261895 1.192172 2.595957 7 6 0 -1.260782 -0.053546 2.210263 8 1 0 -1.166166 0.099679 3.285933 9 1 0 -1.971751 0.662175 1.768240 10 1 0 -1.726825 -1.037260 2.014875 11 1 0 -0.975544 -0.145514 -0.444780 12 1 0 0.654907 0.635606 -0.430784 13 1 0 0.539071 -1.083478 -0.227321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466371 0.000000 3 C 2.537895 1.465391 0.000000 4 H 3.357976 2.123540 1.099276 0.000000 5 H 2.670497 2.160237 1.091088 1.812909 0.000000 6 H 3.161888 2.068576 1.108179 1.738113 1.788373 7 C 2.540074 1.466090 2.539331 2.736872 3.481429 8 H 3.485739 2.160345 2.667760 2.531073 3.738162 9 H 2.767838 2.110833 3.308846 3.704026 4.189071 10 H 2.798834 2.085614 3.231195 3.259166 4.054588 11 H 1.090658 2.161164 3.482295 4.222612 3.744913 12 H 1.101088 2.114679 2.743412 3.756322 2.595786 13 H 1.106165 2.081162 2.822031 3.468097 2.676215 6 7 8 9 10 6 H 0.000000 7 C 2.839801 0.000000 8 H 2.750470 1.090640 0.000000 9 H 3.379716 1.101416 1.807971 0.000000 10 H 3.773654 1.105923 1.795149 1.734617 0.000000 11 H 4.005199 2.671904 3.743618 2.557782 2.722046 12 H 3.136775 3.334655 4.173429 3.425748 3.801628 13 H 3.697560 3.200319 4.080521 3.651547 3.188081 11 12 13 11 H 0.000000 12 H 1.807959 0.000000 13 H 1.794749 1.734954 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660066 -1.308152 -0.006617 2 6 0 -0.000834 0.000826 -0.001045 3 6 0 0.803600 1.225626 0.009979 4 1 0 0.392945 1.959923 0.717495 5 1 0 1.871173 1.065478 0.168451 6 1 0 0.656619 1.699945 -0.980717 7 6 0 -1.464562 0.083942 -0.004195 8 1 0 -1.860511 1.099186 -0.048927 9 1 0 -1.871470 -0.537166 -0.817686 10 1 0 -1.828799 -0.416652 0.912213 11 1 0 -0.014069 -2.156345 -0.131703 12 1 0 1.462300 -1.323598 -0.760656 13 1 0 1.202195 -1.404219 0.952794 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2518189 8.2328139 4.4513862 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8487196178 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.000198 -0.000128 0.011556 Ang= -1.32 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554208151 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000002761 0.000002892 -0.000002348 2 6 0.000014947 -0.000019520 -0.000021116 3 6 -0.000008192 0.000037844 -0.000002276 4 1 0.000002438 -0.000013719 0.000003359 5 1 0.000002077 -0.000006076 0.000002605 6 1 0.000001687 -0.000011660 0.000003677 7 6 -0.000013660 0.000027971 0.000025525 8 1 0.000009774 -0.000005043 -0.000009466 9 1 -0.000000767 -0.000005673 0.000006715 10 1 0.000000749 -0.000008535 -0.000002831 11 1 -0.000000311 0.000006159 0.000001495 12 1 -0.000002614 -0.000004331 -0.000002365 13 1 -0.000008888 -0.000000311 -0.000002973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037844 RMS 0.000011471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031549 RMS 0.000007841 Search for a local minimum. Step number 23 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -1.79D-06 DEPred=-7.96D-08 R= 2.25D+01 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 2.5662D-01 3.9285D-02 Trust test= 2.25D+01 RLast= 1.31D-02 DXMaxT set to 1.53D-01 ITU= 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00024 0.00070 0.00464 0.01946 0.05024 Eigenvalues --- 0.05702 0.06598 0.07392 0.07896 0.09223 Eigenvalues --- 0.13993 0.15320 0.15548 0.15975 0.16133 Eigenvalues --- 0.16188 0.16971 0.17078 0.19925 0.23783 Eigenvalues --- 0.29521 0.29753 0.31355 0.31676 0.32691 Eigenvalues --- 0.32975 0.33401 0.33873 0.34396 0.34780 Eigenvalues --- 0.35492 0.37223 0.41653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.01429578D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70270 -0.47505 -0.39250 0.01238 0.15247 Iteration 1 RMS(Cart)= 0.00406335 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00001144 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77104 0.00001 -0.00004 0.00003 0.00000 2.77103 R2 2.06104 0.00000 0.00001 0.00000 0.00002 2.06106 R3 2.08075 0.00000 -0.00024 -0.00004 -0.00028 2.08048 R4 2.09035 0.00000 0.00015 0.00007 0.00023 2.09057 R5 2.76919 0.00000 -0.00001 -0.00003 -0.00004 2.76915 R6 2.77051 0.00001 0.00009 0.00005 0.00013 2.77064 R7 2.07733 0.00001 -0.00011 0.00001 -0.00010 2.07723 R8 2.06186 0.00000 0.00006 -0.00001 0.00005 2.06191 R9 2.09416 -0.00001 0.00007 0.00002 0.00010 2.09425 R10 2.06101 -0.00001 0.00007 -0.00009 -0.00002 2.06099 R11 2.08137 0.00000 -0.00024 -0.00002 -0.00026 2.08111 R12 2.08989 0.00001 0.00013 0.00009 0.00022 2.09011 A1 1.99992 0.00000 -0.00006 -0.00001 -0.00006 1.99986 A2 1.92144 0.00001 0.00083 0.00032 0.00115 1.92259 A3 1.87038 0.00000 -0.00086 -0.00026 -0.00112 1.86926 A4 1.94002 0.00000 0.00041 0.00013 0.00054 1.94055 A5 1.91226 0.00000 -0.00068 -0.00022 -0.00090 1.91136 A6 1.80870 0.00000 0.00031 0.00002 0.00033 1.80903 A7 2.09292 0.00002 0.00013 -0.00001 0.00012 2.09303 A8 2.09506 0.00001 0.00015 0.00007 0.00022 2.09528 A9 2.09521 -0.00003 -0.00028 -0.00006 -0.00034 2.09487 A10 1.93701 -0.00001 0.00042 0.00017 0.00059 1.93760 A11 1.99933 0.00001 0.00009 -0.00007 0.00002 1.99935 A12 1.85273 0.00001 -0.00060 -0.00010 -0.00071 1.85202 A13 1.94989 0.00000 0.00020 0.00005 0.00025 1.95014 A14 1.81309 0.00000 0.00032 0.00001 0.00033 1.81342 A15 1.89910 0.00000 -0.00048 -0.00007 -0.00055 1.89856 A16 1.99909 -0.00001 -0.00034 -0.00003 -0.00037 1.99872 A17 1.91608 0.00001 0.00097 0.00022 0.00118 1.91726 A18 1.87693 -0.00001 -0.00079 -0.00021 -0.00100 1.87594 A19 1.93962 0.00000 0.00044 0.00012 0.00056 1.94018 A20 1.91322 0.00001 -0.00082 0.00003 -0.00079 1.91244 A21 1.80810 0.00000 0.00056 -0.00015 0.00041 1.80851 D1 -3.02338 0.00000 0.00414 0.00119 0.00533 -3.01804 D2 0.12003 0.00000 0.00478 0.00133 0.00611 0.12614 D3 -0.82160 0.00000 0.00535 0.00162 0.00697 -0.81462 D4 2.32181 0.00000 0.00599 0.00176 0.00776 2.32956 D5 1.13424 0.00001 0.00566 0.00167 0.00733 1.14157 D6 -2.00553 0.00001 0.00630 0.00181 0.00811 -1.99742 D7 -2.38503 0.00000 -0.00345 -0.00054 -0.00400 -2.38903 D8 -0.15695 0.00000 -0.00274 -0.00038 -0.00312 -0.16007 D9 1.93906 0.00001 -0.00370 -0.00058 -0.00428 1.93477 D10 0.75474 0.00001 -0.00409 -0.00068 -0.00478 0.74997 D11 2.98283 0.00000 -0.00338 -0.00052 -0.00390 2.97893 D12 -1.20435 0.00001 -0.00434 -0.00072 -0.00506 -1.20942 D13 -3.09184 0.00000 0.00332 -0.00082 0.00250 -3.08934 D14 -0.89568 0.00000 0.00445 -0.00051 0.00394 -0.89174 D15 1.06027 0.00000 0.00516 -0.00069 0.00448 1.06475 D16 0.05157 0.00000 0.00396 -0.00068 0.00328 0.05485 D17 2.24773 0.00000 0.00509 -0.00037 0.00472 2.25245 D18 -2.07950 0.00000 0.00581 -0.00055 0.00526 -2.07424 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.014618 0.001800 NO RMS Displacement 0.004063 0.001200 NO Predicted change in Energy=-6.350203D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013691 -0.138567 0.014381 2 6 0 0.007078 -0.010795 1.475157 3 6 0 1.269513 0.157443 2.199911 4 1 0 1.291542 -0.467783 3.103737 5 1 0 2.164039 0.018698 1.590725 6 1 0 1.262761 1.193589 2.593017 7 6 0 -1.260727 -0.054556 2.210264 8 1 0 -1.165918 0.100238 3.285681 9 1 0 -1.974538 0.657625 1.767452 10 1 0 -1.722938 -1.040654 2.017147 11 1 0 -0.975216 -0.137779 -0.445638 12 1 0 0.660302 0.633180 -0.431012 13 1 0 0.532772 -1.085218 -0.227013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466368 0.000000 3 C 2.537962 1.465371 0.000000 4 H 3.359376 2.123902 1.099225 0.000000 5 H 2.670878 2.160256 1.091116 1.813042 0.000000 6 H 3.159776 2.068065 1.108232 1.738339 1.788088 7 C 2.540296 1.466161 2.539127 2.735531 3.481123 8 H 3.485672 2.160150 2.667114 2.528807 3.737398 9 H 2.767714 2.111641 3.310751 3.703982 4.191335 10 H 2.800128 2.085023 3.228560 3.255142 4.051254 11 H 1.090667 2.161129 3.482081 4.224353 3.745155 12 H 1.100942 2.115392 2.742119 3.755667 2.593498 13 H 1.106284 2.080414 2.824350 3.471434 2.680268 6 7 8 9 10 6 H 0.000000 7 C 2.841190 0.000000 8 H 2.752033 1.090629 0.000000 9 H 3.383626 1.101277 1.808194 0.000000 10 H 3.773310 1.106039 1.794737 1.734878 0.000000 11 H 4.001813 2.672500 3.743762 2.555207 2.727560 12 H 3.133970 3.337614 4.175274 3.431651 3.804607 13 H 3.698435 3.196752 4.077974 3.647191 3.182212 11 12 13 11 H 0.000000 12 H 1.808179 0.000000 13 H 1.794287 1.735158 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734198 -1.268181 -0.006904 2 6 0 -0.000808 0.000666 -0.001493 3 6 0 0.731773 1.269722 0.010137 4 1 0 0.277211 1.980871 0.714365 5 1 0 1.806305 1.171510 0.172214 6 1 0 0.561493 1.732261 -0.982456 7 6 0 -1.466966 -0.000122 -0.004415 8 1 0 -1.919997 0.990833 -0.051771 9 1 0 -1.838970 -0.646513 -0.814724 10 1 0 -1.800807 -0.516645 0.914865 11 1 0 0.110483 -2.153292 -0.137723 12 1 0 1.541152 -1.235965 -0.755143 13 1 0 1.273946 -1.335570 0.956421 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2515292 8.2328524 4.4513764 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8482582101 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.02D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 0.000158 0.000330 -0.028672 Ang= 3.29 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554204880 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 0.000019299 0.000013072 -0.000011177 2 6 -0.000045991 0.000004673 0.000052912 3 6 -0.000000535 -0.000048923 -0.000020753 4 1 0.000001188 0.000008573 -0.000003972 5 1 -0.000001383 0.000002250 -0.000002596 6 1 0.000026853 0.000013541 0.000008353 7 6 0.000068703 -0.000004749 -0.000054448 8 1 -0.000040974 0.000001664 0.000025032 9 1 -0.000012111 0.000005572 0.000001205 10 1 0.000004977 0.000001471 -0.000010097 11 1 -0.000014885 -0.000009058 0.000023006 12 1 -0.000012409 0.000009034 -0.000006623 13 1 0.000007268 0.000002881 -0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068703 RMS 0.000023208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089670 RMS 0.000023469 Search for a local minimum. Step number 24 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= 3.27D-06 DEPred=-6.35D-08 R=-5.15D+01 Trust test=-5.15D+01 RLast= 2.27D-02 DXMaxT set to 7.63D-02 ITU= -1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00021 0.00156 0.00592 0.01983 0.04917 Eigenvalues --- 0.05678 0.06532 0.07253 0.07958 0.08999 Eigenvalues --- 0.14334 0.15122 0.15389 0.15999 0.16142 Eigenvalues --- 0.16217 0.16994 0.17714 0.20636 0.24616 Eigenvalues --- 0.28577 0.29742 0.31392 0.31659 0.32413 Eigenvalues --- 0.32846 0.33423 0.33645 0.34382 0.34474 Eigenvalues --- 0.35339 0.37056 0.39278 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.77405015D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.27321 1.08005 -0.21447 -0.11732 -0.02147 Iteration 1 RMS(Cart)= 0.00263047 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77103 -0.00001 0.00001 0.00001 0.00002 2.77105 R2 2.06106 0.00000 -0.00001 0.00000 -0.00001 2.06105 R3 2.08048 0.00000 0.00015 0.00000 0.00015 2.08063 R4 2.09057 0.00000 -0.00015 0.00001 -0.00014 2.09043 R5 2.76915 0.00001 0.00003 0.00000 0.00003 2.76918 R6 2.77064 -0.00004 -0.00009 0.00001 -0.00007 2.77057 R7 2.07723 -0.00001 0.00008 0.00002 0.00010 2.07733 R8 2.06191 0.00000 -0.00003 -0.00001 -0.00004 2.06187 R9 2.09425 0.00002 -0.00009 0.00001 -0.00008 2.09417 R10 2.06099 0.00002 0.00002 -0.00002 0.00000 2.06099 R11 2.08111 0.00001 0.00017 0.00000 0.00017 2.08128 R12 2.09011 0.00000 -0.00015 0.00002 -0.00013 2.08998 A1 1.99986 -0.00004 0.00002 -0.00007 -0.00005 1.99981 A2 1.92259 0.00002 -0.00072 0.00009 -0.00063 1.92196 A3 1.86926 0.00000 0.00068 0.00000 0.00068 1.86993 A4 1.94055 0.00001 -0.00034 0.00002 -0.00032 1.94023 A5 1.91136 0.00001 0.00053 -0.00001 0.00052 1.91188 A6 1.80903 0.00000 -0.00012 -0.00002 -0.00015 1.80888 A7 2.09303 -0.00002 -0.00002 0.00001 -0.00001 2.09303 A8 2.09528 -0.00007 -0.00016 -0.00002 -0.00018 2.09510 A9 2.09487 0.00009 0.00017 0.00002 0.00019 2.09506 A10 1.93760 0.00001 -0.00053 0.00004 -0.00049 1.93711 A11 1.99935 -0.00001 0.00007 -0.00004 0.00003 1.99938 A12 1.85202 0.00003 0.00053 0.00007 0.00061 1.85263 A13 1.95014 0.00000 -0.00022 -0.00002 -0.00024 1.94990 A14 1.81342 -0.00001 -0.00024 -0.00003 -0.00027 1.81315 A15 1.89856 -0.00002 0.00044 -0.00002 0.00042 1.89897 A16 1.99872 0.00007 0.00025 0.00003 0.00028 1.99900 A17 1.91726 0.00000 -0.00075 0.00004 -0.00071 1.91655 A18 1.87594 -0.00003 0.00060 -0.00002 0.00057 1.87651 A19 1.94018 -0.00003 -0.00038 0.00000 -0.00038 1.93980 A20 1.91244 -0.00001 0.00056 -0.00002 0.00054 1.91298 A21 1.80851 0.00000 -0.00028 -0.00003 -0.00031 1.80820 D1 -3.01804 -0.00002 -0.00333 0.00005 -0.00327 -3.02132 D2 0.12614 -0.00001 -0.00372 0.00006 -0.00366 0.12249 D3 -0.81462 -0.00002 -0.00437 0.00010 -0.00428 -0.81890 D4 2.32956 -0.00001 -0.00477 0.00011 -0.00466 2.32490 D5 1.14157 -0.00001 -0.00451 0.00011 -0.00440 1.13718 D6 -1.99742 0.00000 -0.00490 0.00012 -0.00478 -2.00221 D7 -2.38903 0.00000 0.00300 0.00011 0.00311 -2.38592 D8 -0.16007 0.00000 0.00228 0.00009 0.00237 -0.15770 D9 1.93477 -0.00001 0.00324 0.00010 0.00333 1.93810 D10 0.74997 0.00000 0.00339 0.00011 0.00349 0.75346 D11 2.97893 -0.00001 0.00267 0.00008 0.00276 2.98169 D12 -1.20942 -0.00001 0.00363 0.00009 0.00372 -1.20570 D13 -3.08934 0.00000 -0.00194 0.00007 -0.00187 -3.09121 D14 -0.89174 0.00001 -0.00288 0.00013 -0.00275 -0.89449 D15 1.06475 -0.00001 -0.00326 0.00010 -0.00317 1.06159 D16 0.05485 0.00000 -0.00233 0.00008 -0.00225 0.05260 D17 2.25245 0.00001 -0.00327 0.00014 -0.00313 2.24932 D18 -2.07424 -0.00001 -0.00366 0.00011 -0.00355 -2.07779 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.009259 0.001800 NO RMS Displacement 0.002631 0.001200 NO Predicted change in Energy=-1.378066D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013620 -0.139981 0.014577 2 6 0 0.007155 -0.011165 1.475270 3 6 0 1.269690 0.157502 2.199781 4 1 0 1.292560 -0.469682 3.102293 5 1 0 2.164140 0.020561 1.590114 6 1 0 1.262102 1.192645 2.595388 7 6 0 -1.260723 -0.053859 2.210236 8 1 0 -1.166074 0.099787 3.285831 9 1 0 -1.972743 0.660626 1.768029 10 1 0 -1.725385 -1.038405 2.015476 11 1 0 -0.975479 -0.142678 -0.445011 12 1 0 0.656976 0.634442 -0.431082 13 1 0 0.536521 -1.084371 -0.227089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466376 0.000000 3 C 2.537977 1.465387 0.000000 4 H 3.358330 2.123607 1.099277 0.000000 5 H 2.670736 2.160273 1.091095 1.812919 0.000000 6 H 3.161516 2.068505 1.108189 1.738163 1.788303 7 C 2.540135 1.466122 2.539247 2.736408 3.481347 8 H 3.485724 2.160303 2.667543 2.530388 3.737922 9 H 2.767888 2.111163 3.309519 3.704060 4.189885 10 H 2.799090 2.085363 3.230269 3.257700 4.053486 11 H 1.090662 2.161098 3.482215 4.223067 3.745075 12 H 1.101022 2.115007 2.743052 3.756034 2.594923 13 H 1.106210 2.080871 2.823027 3.469037 2.678105 6 7 8 9 10 6 H 0.000000 7 C 2.840204 0.000000 8 H 2.750834 1.090628 0.000000 9 H 3.381093 1.101367 1.808031 0.000000 10 H 3.773454 1.105971 1.795024 1.734682 0.000000 11 H 4.004233 2.672001 3.743567 2.556830 2.723725 12 H 3.136445 3.335849 4.174304 3.428148 3.802592 13 H 3.698330 3.198842 4.079420 3.649920 3.185503 11 12 13 11 H 0.000000 12 H 1.808043 0.000000 13 H 1.794552 1.735062 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679682 -1.298145 -0.006734 2 6 0 -0.000786 0.000775 -0.001266 3 6 0 0.785040 1.237589 0.010012 4 1 0 0.362714 1.965971 0.716772 5 1 0 1.854786 1.093698 0.169472 6 1 0 0.631883 1.709098 -0.981102 7 6 0 -1.465627 0.061977 -0.004270 8 1 0 -1.876636 1.071173 -0.049720 9 1 0 -1.863787 -0.566069 -0.816695 10 1 0 -1.821758 -0.442794 0.913091 11 1 0 0.018504 -2.156152 -0.134057 12 1 0 1.484124 -1.301120 -0.758475 13 1 0 1.220319 -1.386987 0.954264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2512995 8.2331066 4.4513421 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8481321210 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.000124 -0.000217 0.021176 Ang= -2.43 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554207012 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 6 -0.000004172 0.000006031 0.000006228 2 6 0.000003734 -0.000002132 -0.000004837 3 6 -0.000010759 -0.000000926 -0.000002071 4 1 0.000000806 -0.000002815 0.000000394 5 1 0.000005244 -0.000001489 0.000000011 6 1 0.000005183 -0.000002655 0.000000746 7 6 0.000005023 0.000001789 -0.000003379 8 1 0.000002059 -0.000001786 0.000001823 9 1 -0.000001330 0.000001545 0.000003475 10 1 -0.000000630 -0.000000845 0.000000702 11 1 -0.000001833 0.000001836 0.000003784 12 1 -0.000002485 0.000000136 -0.000003888 13 1 -0.000000840 0.000001311 -0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010759 RMS 0.000003398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012869 RMS 0.000003154 Search for a local minimum. Step number 25 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.13D-06 DEPred=-1.38D-07 R= 1.55D+01 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 1.2831D-01 4.4368D-02 Trust test= 1.55D+01 RLast= 1.48D-02 DXMaxT set to 7.63D-02 ITU= 1 -1 1 -1 1 -1 1 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00030 0.00171 0.00578 0.01992 0.05086 Eigenvalues --- 0.05803 0.06554 0.07409 0.07989 0.09193 Eigenvalues --- 0.14371 0.15266 0.15702 0.15975 0.16201 Eigenvalues --- 0.16655 0.16885 0.18265 0.19904 0.26526 Eigenvalues --- 0.27918 0.29861 0.31423 0.31867 0.32125 Eigenvalues --- 0.32888 0.33354 0.33938 0.34380 0.34574 Eigenvalues --- 0.35344 0.37116 0.39021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-9.60958838D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.96654 0.02053 0.08221 -0.08894 0.01965 Iteration 1 RMS(Cart)= 0.00022298 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77105 0.00000 -0.00001 -0.00001 -0.00001 2.77103 R2 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R3 2.08063 0.00000 0.00000 0.00001 0.00001 2.08064 R4 2.09043 0.00000 -0.00001 0.00000 0.00000 2.09043 R5 2.76918 0.00000 0.00001 -0.00001 0.00000 2.76918 R6 2.77057 0.00000 0.00000 -0.00001 0.00000 2.77057 R7 2.07733 0.00000 0.00001 0.00001 0.00002 2.07735 R8 2.06187 0.00000 0.00000 0.00001 0.00000 2.06187 R9 2.09417 0.00000 -0.00001 -0.00001 -0.00002 2.09416 R10 2.06099 0.00000 -0.00001 0.00001 0.00000 2.06099 R11 2.08128 0.00000 0.00002 0.00000 0.00001 2.08129 R12 2.08998 0.00000 -0.00001 0.00000 -0.00001 2.08997 A1 1.99981 -0.00001 -0.00001 -0.00001 -0.00002 1.99979 A2 1.92196 0.00001 -0.00002 0.00002 -0.00001 1.92195 A3 1.86993 0.00000 0.00003 0.00001 0.00004 1.86997 A4 1.94023 0.00000 -0.00001 0.00000 -0.00002 1.94022 A5 1.91188 0.00000 0.00002 0.00001 0.00003 1.91191 A6 1.80888 0.00000 -0.00001 -0.00003 -0.00003 1.80885 A7 2.09303 0.00001 0.00003 0.00003 0.00005 2.09308 A8 2.09510 -0.00001 -0.00002 0.00000 -0.00002 2.09508 A9 2.09506 -0.00001 -0.00001 -0.00002 -0.00003 2.09502 A10 1.93711 0.00000 -0.00005 -0.00002 -0.00007 1.93703 A11 1.99938 0.00001 0.00002 0.00001 0.00004 1.99941 A12 1.85263 0.00000 0.00005 0.00003 0.00008 1.85271 A13 1.94990 0.00000 -0.00002 -0.00001 -0.00004 1.94986 A14 1.81315 0.00000 -0.00003 -0.00001 -0.00004 1.81311 A15 1.89897 0.00000 0.00004 0.00000 0.00004 1.89901 A16 1.99900 0.00000 0.00002 -0.00003 -0.00001 1.99899 A17 1.91655 0.00000 -0.00006 0.00001 -0.00004 1.91651 A18 1.87651 0.00000 0.00004 0.00002 0.00006 1.87657 A19 1.93980 0.00000 -0.00002 0.00000 -0.00002 1.93978 A20 1.91298 0.00000 0.00006 -0.00003 0.00003 1.91301 A21 1.80820 0.00000 -0.00004 0.00002 -0.00001 1.80819 D1 -3.02132 0.00000 -0.00020 -0.00009 -0.00028 -3.02160 D2 0.12249 0.00000 -0.00021 -0.00008 -0.00029 0.12220 D3 -0.81890 0.00000 -0.00024 -0.00009 -0.00032 -0.81922 D4 2.32490 0.00000 -0.00025 -0.00008 -0.00033 2.32457 D5 1.13718 0.00000 -0.00024 -0.00010 -0.00034 1.13683 D6 -2.00221 0.00000 -0.00026 -0.00010 -0.00035 -2.00256 D7 -2.38592 0.00000 0.00024 0.00008 0.00031 -2.38561 D8 -0.15770 0.00000 0.00018 0.00005 0.00023 -0.15746 D9 1.93810 0.00000 0.00027 0.00008 0.00035 1.93846 D10 0.75346 0.00000 0.00025 0.00007 0.00032 0.75378 D11 2.98169 0.00000 0.00019 0.00005 0.00024 2.98193 D12 -1.20570 0.00000 0.00029 0.00007 0.00036 -1.20534 D13 -3.09121 0.00000 -0.00031 0.00015 -0.00016 -3.09137 D14 -0.89449 0.00000 -0.00038 0.00014 -0.00024 -0.89473 D15 1.06159 0.00000 -0.00043 0.00019 -0.00024 1.06134 D16 0.05260 0.00000 -0.00032 0.00015 -0.00017 0.05242 D17 2.24932 0.00000 -0.00039 0.00015 -0.00025 2.24907 D18 -2.07779 0.00000 -0.00044 0.00019 -0.00025 -2.07804 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-1.171433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 -DE/DX = 0.0 ! ! R2 R(1,11) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,12) 1.101 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1062 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4654 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4661 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0993 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0911 -DE/DX = 0.0 ! ! R9 R(3,6) 1.1082 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0906 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1014 -DE/DX = 0.0 ! ! R12 R(7,10) 1.106 -DE/DX = 0.0 ! ! A1 A(2,1,11) 114.5804 -DE/DX = 0.0 ! ! A2 A(2,1,12) 110.12 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.1393 -DE/DX = 0.0 ! ! A4 A(11,1,12) 111.1672 -DE/DX = 0.0 ! ! A5 A(11,1,13) 109.5427 -DE/DX = 0.0 ! ! A6 A(12,1,13) 103.6412 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9215 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.0404 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0379 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.988 -DE/DX = 0.0 ! ! A11 A(2,3,5) 114.556 -DE/DX = 0.0 ! ! A12 A(2,3,6) 106.1476 -DE/DX = 0.0 ! ! A13 A(4,3,5) 111.7211 -DE/DX = 0.0 ! ! A14 A(4,3,6) 103.886 -DE/DX = 0.0 ! ! A15 A(5,3,6) 108.8032 -DE/DX = 0.0 ! ! A16 A(2,7,8) 114.5343 -DE/DX = 0.0 ! ! A17 A(2,7,9) 109.8102 -DE/DX = 0.0 ! ! A18 A(2,7,10) 107.5161 -DE/DX = 0.0 ! ! A19 A(8,7,9) 111.1423 -DE/DX = 0.0 ! ! A20 A(8,7,10) 109.6056 -DE/DX = 0.0 ! ! A21 A(9,7,10) 103.6023 -DE/DX = 0.0 ! ! D1 D(11,1,2,3) -173.1088 -DE/DX = 0.0 ! ! D2 D(11,1,2,7) 7.0179 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -46.9195 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 133.2072 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) 65.1554 -DE/DX = 0.0 ! ! D6 D(13,1,2,7) -114.7179 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -136.7031 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -9.0353 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 111.0452 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 43.1702 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 170.838 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -69.0815 -DE/DX = 0.0 ! ! D13 D(1,2,7,8) -177.1133 -DE/DX = 0.0 ! ! D14 D(1,2,7,9) -51.2505 -DE/DX = 0.0 ! ! D15 D(1,2,7,10) 60.8245 -DE/DX = 0.0 ! ! D16 D(3,2,7,8) 3.0135 -DE/DX = 0.0 ! ! D17 D(3,2,7,9) 128.8763 -DE/DX = 0.0 ! ! D18 D(3,2,7,10) -119.0487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013620 -0.139981 0.014577 2 6 0 0.007155 -0.011165 1.475270 3 6 0 1.269690 0.157502 2.199781 4 1 0 1.292560 -0.469682 3.102293 5 1 0 2.164140 0.020561 1.590114 6 1 0 1.262102 1.192645 2.595388 7 6 0 -1.260723 -0.053859 2.210236 8 1 0 -1.166074 0.099787 3.285831 9 1 0 -1.972743 0.660626 1.768029 10 1 0 -1.725385 -1.038405 2.015476 11 1 0 -0.975479 -0.142678 -0.445011 12 1 0 0.656976 0.634442 -0.431082 13 1 0 0.536521 -1.084371 -0.227089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466376 0.000000 3 C 2.537977 1.465387 0.000000 4 H 3.358330 2.123607 1.099277 0.000000 5 H 2.670736 2.160273 1.091095 1.812919 0.000000 6 H 3.161516 2.068505 1.108189 1.738163 1.788303 7 C 2.540135 1.466122 2.539247 2.736408 3.481347 8 H 3.485724 2.160303 2.667543 2.530388 3.737922 9 H 2.767888 2.111163 3.309519 3.704060 4.189885 10 H 2.799090 2.085363 3.230269 3.257700 4.053486 11 H 1.090662 2.161098 3.482215 4.223067 3.745075 12 H 1.101022 2.115007 2.743052 3.756034 2.594923 13 H 1.106210 2.080871 2.823027 3.469037 2.678105 6 7 8 9 10 6 H 0.000000 7 C 2.840204 0.000000 8 H 2.750834 1.090628 0.000000 9 H 3.381093 1.101367 1.808031 0.000000 10 H 3.773454 1.105971 1.795024 1.734682 0.000000 11 H 4.004233 2.672001 3.743567 2.556830 2.723725 12 H 3.136445 3.335849 4.174304 3.428148 3.802592 13 H 3.698330 3.198842 4.079420 3.649920 3.185503 11 12 13 11 H 0.000000 12 H 1.808043 0.000000 13 H 1.794552 1.735062 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679682 -1.298145 -0.006734 2 6 0 -0.000786 0.000775 -0.001266 3 6 0 0.785040 1.237589 0.010012 4 1 0 0.362714 1.965971 0.716772 5 1 0 1.854786 1.093698 0.169472 6 1 0 0.631883 1.709098 -0.981102 7 6 0 -1.465627 0.061977 -0.004270 8 1 0 -1.876636 1.071173 -0.049720 9 1 0 -1.863787 -0.566069 -0.816695 10 1 0 -1.821758 -0.442794 0.913091 11 1 0 0.018504 -2.156152 -0.134057 12 1 0 1.484124 -1.301120 -0.758475 13 1 0 1.220319 -1.386987 0.954264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2512995 8.2331066 4.4513421 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51989 -10.40499 -10.40470 -10.40465 -1.06686 Alpha occ. eigenvalues -- -0.93096 -0.93056 -0.76212 -0.68016 -0.67992 Alpha occ. eigenvalues -- -0.67491 -0.60721 -0.60661 -0.59380 -0.58685 Alpha occ. eigenvalues -- -0.58655 Alpha virt. eigenvalues -- -0.32271 -0.10514 -0.05504 -0.05222 -0.04902 Alpha virt. eigenvalues -- -0.04634 -0.03159 -0.02961 -0.02001 0.00906 Alpha virt. eigenvalues -- 0.01453 0.09321 0.09639 0.29370 0.29521 Alpha virt. eigenvalues -- 0.32030 0.32292 0.38697 0.39349 0.46866 Alpha virt. eigenvalues -- 0.49121 0.49794 0.51152 0.55044 0.55556 Alpha virt. eigenvalues -- 0.64092 0.64598 0.66046 0.67914 0.71184 Alpha virt. eigenvalues -- 0.73360 0.73446 0.73614 0.76915 0.76976 Alpha virt. eigenvalues -- 0.99291 1.14960 1.15341 1.17867 1.18342 Alpha virt. eigenvalues -- 1.51771 1.60788 1.61007 1.67376 1.76709 Alpha virt. eigenvalues -- 1.79958 1.80293 1.88355 1.89454 2.00889 Alpha virt. eigenvalues -- 2.03281 2.12282 2.12521 2.16011 2.16600 Alpha virt. eigenvalues -- 2.32487 2.54884 2.55047 3.85550 4.03711 Alpha virt. eigenvalues -- 4.03806 4.21156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198702 0.387191 -0.055893 0.002830 -0.003390 0.000816 2 C 0.387191 4.729146 0.389195 -0.023540 -0.032872 -0.015173 3 C -0.055893 0.389195 5.196820 0.358685 0.376749 0.341561 4 H 0.002830 -0.023540 0.358685 0.435194 -0.018931 -0.014612 5 H -0.003390 -0.032872 0.376749 -0.018931 0.447709 -0.017129 6 H 0.000816 -0.015173 0.341561 -0.014612 -0.017129 0.433699 7 C -0.056243 0.389098 -0.055181 -0.003404 0.004089 -0.002632 8 H 0.004134 -0.032360 -0.003658 0.002038 0.000073 0.000698 9 H -0.003699 -0.021146 0.002486 0.000209 -0.000099 -0.000573 10 H -0.002522 -0.018040 0.001535 -0.000393 -0.000174 0.000246 11 H 0.376980 -0.032469 0.004109 -0.000106 0.000074 -0.000173 12 H 0.355977 -0.022287 -0.002965 0.000182 0.001545 -0.000520 13 H 0.344810 -0.016794 -0.003235 -0.000450 0.000957 0.000307 7 8 9 10 11 12 1 C -0.056243 0.004134 -0.003699 -0.002522 0.376980 0.355977 2 C 0.389098 -0.032360 -0.021146 -0.018040 -0.032469 -0.022287 3 C -0.055181 -0.003658 0.002486 0.001535 0.004109 -0.002965 4 H -0.003404 0.002038 0.000209 -0.000393 -0.000106 0.000182 5 H 0.004089 0.000073 -0.000099 -0.000174 0.000074 0.001545 6 H -0.002632 0.000698 -0.000573 0.000246 -0.000173 -0.000520 7 C 5.196280 0.376980 0.353909 0.346761 -0.003514 0.002546 8 H 0.376980 0.448349 -0.018561 -0.017701 0.000065 -0.000133 9 H 0.353909 -0.018561 0.434920 -0.014470 0.001790 -0.000364 10 H 0.346761 -0.017701 -0.014470 0.433178 0.000905 0.000184 11 H -0.003514 0.000065 0.001790 0.000905 0.448379 -0.018716 12 H 0.002546 -0.000133 -0.000364 0.000184 -0.018716 0.434255 13 H 0.001353 -0.000121 0.000288 -0.000690 -0.017569 -0.014499 13 1 C 0.344810 2 C -0.016794 3 C -0.003235 4 H -0.000450 5 H 0.000957 6 H 0.000307 7 C 0.001353 8 H -0.000121 9 H 0.000288 10 H -0.000690 11 H -0.017569 12 H -0.014499 13 H 0.434652 Mulliken charges: 1 1 C -0.549695 2 C 0.320050 3 C -0.550209 4 H 0.262299 5 H 0.241396 6 H 0.273485 7 C -0.550043 8 H 0.240197 9 H 0.265311 10 H 0.271181 11 H 0.240243 12 H 0.264795 13 H 0.270991 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226334 2 C 0.320050 3 C 0.226970 7 C 0.226645 Electronic spatial extent (au): = 325.0663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0169 Y= -0.0128 Z= 0.0165 Tot= 0.0269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3554 YY= -17.4464 ZZ= -22.5659 XY= 0.0442 XZ= -0.1505 YZ= -0.3521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7672 YY= 1.6762 ZZ= -3.4434 XY= 0.0442 XZ= -0.1505 YZ= -0.3521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3922 YYY= 1.5216 ZZZ= 0.0986 XYY= 2.3952 XXY= -1.4773 XXZ= 0.1596 XZZ= 0.0636 YZZ= -0.1183 YYZ= -0.1792 XYZ= -0.5740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.7996 YYYY= -164.5525 ZZZZ= -38.0394 XXXY= 0.1074 XXXZ= -0.1322 YYYX= -0.1746 YYYZ= 0.8136 ZZZX= -0.6003 ZZZY= -2.3081 XXYY= -54.8375 XXZZ= -32.7903 YYZZ= -33.0119 XXYZ= 0.2856 YYXZ= 0.0851 ZZXY= 0.2631 N-N= 1.268481321210D+02 E-N=-6.094536349898D+02 KE= 1.559213837201D+02 B after Tr= -0.011668 0.118824 -0.007309 Rot= 0.999654 -0.019563 -0.001064 0.017576 Ang= -3.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 C,2,B6,1,A5,3,D4,0 H,7,B7,2,A6,1,D5,0 H,7,B8,2,A7,1,D6,0 H,7,B9,2,A8,1,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.46637622 B2=1.46538742 B3=1.09927674 B4=1.09109468 B5=1.10818898 B6=1.46612205 B7=1.09062826 B8=1.10136675 B9=1.10597139 B10=1.09066228 B11=1.10102214 B12=1.1062098 A1=119.92150767 A2=110.98801363 A3=114.55603055 A4=106.14763089 A5=120.04043984 A6=114.5343078 A7=109.81020647 A8=107.51614369 A9=114.580417 A10=110.119992 A11=107.1392809 D1=-136.70313982 D2=-9.03527788 D3=111.04520727 D4=-179.873304 D5=-177.11331823 D6=-51.25049594 D7=60.82445157 D8=-173.10875647 D9=-46.91952894 D10=65.15537875 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H9(1+)\BESSELMAN\21-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H9(+1) tertiary cation\\1,1\C,0.0152971214,-0.1979498815,0.0129353775\C,0.0088324344,- 0.0691344244,1.4736283619\C,1.2713673491,0.0995327952,2.1981400904\H,1 .2942367498,-0.5276509066,3.1006515607\H,2.1658172489,-0.0374077423,1. 5884727558\H,1.2637789187,1.1346757317,2.5937463823\C,-1.2590459229,-0 .1118279893,2.2085947544\H,-1.1643971017,0.0418184597,3.2841896471\H,- 1.9710659446,0.6026573261,1.7663878631\H,-1.7237082727,-1.0963736014,2 .0138345112\H,-0.973801542,-0.2006474374,-0.4466522198\H,0.6586533236, 0.5764730684,-0.4327232878\H,0.5381980425,-1.1423399323,-0.2287300607\ \Version=EM64L-G09RevD.01\State=1-A\HF=-157.554207\RMSD=5.480e-09\RMSF =3.398e-06\Dipole=0.0041423,-0.0068178,-0.0069326\Quadrupole=1.2567826 ,-2.4260902,1.1693076,0.5556451,-0.0761168,0.5174961\PG=C01 [X(C4H9)]\ \@ There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 10 minutes 40.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 19:10:25 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" ------------------------ C4H9(+1) tertiary cation ------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0136201493,-0.139980934,0.0145765318 C,0,0.0071554623,-0.0111654769,1.4752695162 C,0,1.2696903769,0.1575017427,2.1997812447 H,0,1.2925597777,-0.4696819591,3.1022927151 H,0,2.1641402768,0.0205612052,1.5901139101 H,0,1.2621019466,1.1926446791,2.5953875366 C,0,-1.260722895,-0.0538590418,2.2102359087 H,0,-1.1660740738,0.0997874072,3.2858308014 H,0,-1.9727429167,0.6606262735,1.7680290174 H,0,-1.7253852449,-1.038404654,2.0154756656 H,0,-0.9754785141,-0.14267849,-0.4450110654 H,0,0.6569763515,0.6344420159,-0.4310821335 H,0,0.5365210704,-1.0843709849,-0.2270889063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4664 calculate D2E/DX2 analytically ! ! R2 R(1,11) 1.0907 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.101 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1062 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4654 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4661 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0993 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0911 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.1082 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0906 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1014 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,11) 114.5804 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 110.12 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.1393 calculate D2E/DX2 analytically ! ! A4 A(11,1,12) 111.1672 calculate D2E/DX2 analytically ! ! A5 A(11,1,13) 109.5427 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 103.6412 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9215 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0404 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0379 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.988 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 114.556 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 106.1476 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 111.7211 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 103.886 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 108.8032 calculate D2E/DX2 analytically ! ! A16 A(2,7,8) 114.5343 calculate D2E/DX2 analytically ! ! A17 A(2,7,9) 109.8102 calculate D2E/DX2 analytically ! ! A18 A(2,7,10) 107.5161 calculate D2E/DX2 analytically ! ! A19 A(8,7,9) 111.1423 calculate D2E/DX2 analytically ! ! A20 A(8,7,10) 109.6056 calculate D2E/DX2 analytically ! ! A21 A(9,7,10) 103.6023 calculate D2E/DX2 analytically ! ! D1 D(11,1,2,3) -173.1088 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,7) 7.0179 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -46.9195 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 133.2072 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) 65.1554 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,7) -114.7179 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -136.7031 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -9.0353 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 111.0452 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 43.1702 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 170.838 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -69.0815 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,8) -177.1133 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,9) -51.2505 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,10) 60.8245 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,8) 3.0135 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,9) 128.8763 calculate D2E/DX2 analytically ! ! D18 D(3,2,7,10) -119.0487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013620 -0.139981 0.014577 2 6 0 0.007155 -0.011165 1.475270 3 6 0 1.269690 0.157502 2.199781 4 1 0 1.292560 -0.469682 3.102293 5 1 0 2.164140 0.020561 1.590114 6 1 0 1.262102 1.192645 2.595388 7 6 0 -1.260723 -0.053859 2.210236 8 1 0 -1.166074 0.099787 3.285831 9 1 0 -1.972743 0.660626 1.768029 10 1 0 -1.725385 -1.038405 2.015476 11 1 0 -0.975479 -0.142678 -0.445011 12 1 0 0.656976 0.634442 -0.431082 13 1 0 0.536521 -1.084371 -0.227089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466376 0.000000 3 C 2.537977 1.465387 0.000000 4 H 3.358330 2.123607 1.099277 0.000000 5 H 2.670736 2.160273 1.091095 1.812919 0.000000 6 H 3.161516 2.068505 1.108189 1.738163 1.788303 7 C 2.540135 1.466122 2.539247 2.736408 3.481347 8 H 3.485724 2.160303 2.667543 2.530388 3.737922 9 H 2.767888 2.111163 3.309519 3.704060 4.189885 10 H 2.799090 2.085363 3.230269 3.257700 4.053486 11 H 1.090662 2.161098 3.482215 4.223067 3.745075 12 H 1.101022 2.115007 2.743052 3.756034 2.594923 13 H 1.106210 2.080871 2.823027 3.469037 2.678105 6 7 8 9 10 6 H 0.000000 7 C 2.840204 0.000000 8 H 2.750834 1.090628 0.000000 9 H 3.381093 1.101367 1.808031 0.000000 10 H 3.773454 1.105971 1.795024 1.734682 0.000000 11 H 4.004233 2.672001 3.743567 2.556830 2.723725 12 H 3.136445 3.335849 4.174304 3.428148 3.802592 13 H 3.698330 3.198842 4.079420 3.649920 3.185503 11 12 13 11 H 0.000000 12 H 1.808043 0.000000 13 H 1.794552 1.735062 0.000000 Stoichiometry C4H9(1+) Framework group C1[X(C4H9)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.679682 -1.298145 -0.006734 2 6 0 -0.000786 0.000775 -0.001266 3 6 0 0.785040 1.237589 0.010012 4 1 0 0.362714 1.965971 0.716772 5 1 0 1.854786 1.093698 0.169472 6 1 0 0.631883 1.709098 -0.981102 7 6 0 -1.465627 0.061977 -0.004270 8 1 0 -1.876636 1.071173 -0.049720 9 1 0 -1.863787 -0.566069 -0.816695 10 1 0 -1.821758 -0.442794 0.913091 11 1 0 0.018504 -2.156152 -0.134057 12 1 0 1.484124 -1.301120 -0.758475 13 1 0 1.220319 -1.386987 0.954264 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2512995 8.2331066 4.4513421 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 148 primitive gaussians, 78 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.8481321210 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 5.03D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-13362/379124/Gau-29864.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=5684669. 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. SCF Done: E(RB3LYP) = -157.554207012 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 78 NOA= 16 NOB= 16 NVA= 62 NVB= 62 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=5648553. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 2.36D-15 2.38D-09 XBig12= 3.41D+01 3.07D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 2.36D-15 2.38D-09 XBig12= 5.51D-01 3.03D-01. 39 vectors produced by pass 2 Test12= 2.36D-15 2.38D-09 XBig12= 1.33D-03 1.22D-02. 39 vectors produced by pass 3 Test12= 2.36D-15 2.38D-09 XBig12= 6.28D-07 2.44D-04. 38 vectors produced by pass 4 Test12= 2.36D-15 2.38D-09 XBig12= 2.61D-10 3.21D-06. 9 vectors produced by pass 5 Test12= 2.36D-15 2.38D-09 XBig12= 8.52D-14 6.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 203 with 42 vectors. Isotropic polarizability for W= 0.000000 41.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.51989 -10.40499 -10.40470 -10.40465 -1.06686 Alpha occ. eigenvalues -- -0.93096 -0.93056 -0.76212 -0.68016 -0.67992 Alpha occ. eigenvalues -- -0.67491 -0.60721 -0.60661 -0.59380 -0.58685 Alpha occ. eigenvalues -- -0.58655 Alpha virt. eigenvalues -- -0.32271 -0.10514 -0.05504 -0.05222 -0.04902 Alpha virt. eigenvalues -- -0.04634 -0.03159 -0.02961 -0.02001 0.00906 Alpha virt. eigenvalues -- 0.01453 0.09321 0.09639 0.29370 0.29521 Alpha virt. eigenvalues -- 0.32030 0.32292 0.38697 0.39349 0.46866 Alpha virt. eigenvalues -- 0.49121 0.49794 0.51152 0.55044 0.55556 Alpha virt. eigenvalues -- 0.64092 0.64598 0.66046 0.67914 0.71184 Alpha virt. eigenvalues -- 0.73360 0.73446 0.73614 0.76915 0.76976 Alpha virt. eigenvalues -- 0.99291 1.14960 1.15341 1.17867 1.18342 Alpha virt. eigenvalues -- 1.51771 1.60788 1.61007 1.67376 1.76709 Alpha virt. eigenvalues -- 1.79958 1.80293 1.88355 1.89454 2.00889 Alpha virt. eigenvalues -- 2.03281 2.12282 2.12521 2.16011 2.16600 Alpha virt. eigenvalues -- 2.32487 2.54884 2.55047 3.85550 4.03711 Alpha virt. eigenvalues -- 4.03806 4.21156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198702 0.387191 -0.055893 0.002830 -0.003390 0.000816 2 C 0.387191 4.729147 0.389195 -0.023540 -0.032872 -0.015173 3 C -0.055893 0.389195 5.196820 0.358685 0.376749 0.341561 4 H 0.002830 -0.023540 0.358685 0.435194 -0.018931 -0.014612 5 H -0.003390 -0.032872 0.376749 -0.018931 0.447709 -0.017129 6 H 0.000816 -0.015173 0.341561 -0.014612 -0.017129 0.433699 7 C -0.056243 0.389098 -0.055181 -0.003404 0.004089 -0.002632 8 H 0.004134 -0.032360 -0.003658 0.002038 0.000073 0.000698 9 H -0.003699 -0.021146 0.002486 0.000209 -0.000099 -0.000573 10 H -0.002522 -0.018040 0.001535 -0.000393 -0.000174 0.000246 11 H 0.376980 -0.032469 0.004109 -0.000106 0.000074 -0.000173 12 H 0.355977 -0.022287 -0.002965 0.000182 0.001545 -0.000520 13 H 0.344810 -0.016794 -0.003235 -0.000450 0.000957 0.000307 7 8 9 10 11 12 1 C -0.056243 0.004134 -0.003699 -0.002522 0.376980 0.355977 2 C 0.389098 -0.032360 -0.021146 -0.018040 -0.032469 -0.022287 3 C -0.055181 -0.003658 0.002486 0.001535 0.004109 -0.002965 4 H -0.003404 0.002038 0.000209 -0.000393 -0.000106 0.000182 5 H 0.004089 0.000073 -0.000099 -0.000174 0.000074 0.001545 6 H -0.002632 0.000698 -0.000573 0.000246 -0.000173 -0.000520 7 C 5.196279 0.376980 0.353909 0.346761 -0.003514 0.002546 8 H 0.376980 0.448349 -0.018561 -0.017701 0.000065 -0.000133 9 H 0.353909 -0.018561 0.434920 -0.014470 0.001790 -0.000364 10 H 0.346761 -0.017701 -0.014470 0.433178 0.000905 0.000184 11 H -0.003514 0.000065 0.001790 0.000905 0.448379 -0.018716 12 H 0.002546 -0.000133 -0.000364 0.000184 -0.018716 0.434255 13 H 0.001353 -0.000121 0.000288 -0.000690 -0.017569 -0.014499 13 1 C 0.344810 2 C -0.016794 3 C -0.003235 4 H -0.000450 5 H 0.000957 6 H 0.000307 7 C 0.001353 8 H -0.000121 9 H 0.000288 10 H -0.000690 11 H -0.017569 12 H -0.014499 13 H 0.434652 Mulliken charges: 1 1 C -0.549695 2 C 0.320050 3 C -0.550209 4 H 0.262299 5 H 0.241395 6 H 0.273485 7 C -0.550043 8 H 0.240197 9 H 0.265311 10 H 0.271180 11 H 0.240243 12 H 0.264795 13 H 0.270991 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226334 2 C 0.320050 3 C 0.226970 7 C 0.226646 APT charges: 1 1 C -0.279334 2 C 0.816821 3 C -0.278650 4 H 0.122374 5 H 0.075885 6 H 0.142106 7 C -0.279191 8 H 0.072391 9 H 0.127756 10 H 0.141081 11 H 0.072679 12 H 0.128544 13 H 0.137539 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059428 2 C 0.816821 3 C 0.061714 7 C 0.062037 Electronic spatial extent (au): = 325.0663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0169 Y= -0.0128 Z= 0.0165 Tot= 0.0269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.3554 YY= -17.4464 ZZ= -22.5659 XY= 0.0442 XZ= -0.1505 YZ= -0.3521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7672 YY= 1.6762 ZZ= -3.4434 XY= 0.0442 XZ= -0.1505 YZ= -0.3521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3922 YYY= 1.5216 ZZZ= 0.0986 XYY= 2.3952 XXY= -1.4773 XXZ= 0.1596 XZZ= 0.0636 YZZ= -0.1183 YYZ= -0.1792 XYZ= -0.5740 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.7996 YYYY= -164.5525 ZZZZ= -38.0394 XXXY= 0.1074 XXXZ= -0.1322 YYYX= -0.1746 YYYZ= 0.8136 ZZZX= -0.6003 ZZZY= -2.3081 XXYY= -54.8375 XXZZ= -32.7903 YYZZ= -33.0119 XXYZ= 0.2856 YYXZ= 0.0851 ZZXY= 0.2631 N-N= 1.268481321210D+02 E-N=-6.094536343752D+02 KE= 1.559213834522D+02 Exact polarizability: 46.807 0.108 46.641 -0.172 -0.614 31.931 Approx polarizability: 62.470 0.243 62.136 -0.484 -1.520 46.390 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -20.4455 -12.7605 -0.0007 -0.0006 -0.0005 17.2654 Low frequencies --- 20.3317 57.3509 173.5551 Diagonal vibrational polarizability: 29.2234942 32.1089495 75.7247137 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.9783 56.9221 173.5410 Red. masses -- 1.0620 1.0638 1.0361 Frc consts -- 0.0002 0.0020 0.0184 IR Inten -- 1.0176 0.5700 16.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.01 0.05 0.00 0.01 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.05 3 6 -0.01 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.01 4 1 -0.12 0.06 -0.08 0.16 -0.19 0.31 -0.16 0.21 -0.31 5 1 -0.03 0.01 0.24 0.04 -0.01 -0.25 -0.04 0.01 0.29 6 1 0.17 -0.10 -0.02 -0.28 0.28 0.19 0.29 -0.29 -0.18 7 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.00 8 1 0.01 -0.01 -0.40 0.01 0.00 -0.08 -0.02 0.00 0.19 9 1 -0.11 -0.39 0.34 0.05 0.01 -0.08 0.08 0.19 -0.19 10 1 0.11 0.47 0.29 -0.05 -0.01 -0.08 -0.08 -0.25 -0.17 11 1 0.00 -0.01 0.07 -0.04 -0.03 0.39 -0.03 0.00 0.21 12 1 -0.13 0.00 -0.19 -0.31 -0.10 -0.29 -0.25 -0.03 -0.28 13 1 0.19 0.02 -0.14 0.40 0.14 -0.18 0.32 0.06 -0.19 4 5 6 A A A Frequencies -- 403.6123 405.7654 453.6076 Red. masses -- 2.0939 2.1298 1.6046 Frc consts -- 0.2010 0.2066 0.1945 IR Inten -- 0.2441 0.1152 0.9052 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.06 -0.01 0.10 0.14 0.00 -0.02 0.01 -0.03 2 6 0.00 -0.12 0.05 -0.13 0.00 -0.01 0.00 0.02 0.22 3 6 -0.14 -0.06 -0.01 0.10 -0.15 0.00 0.03 0.01 -0.03 4 1 -0.23 -0.07 -0.06 0.35 -0.05 0.05 0.24 0.18 -0.08 5 1 -0.11 0.13 -0.06 0.07 -0.47 -0.04 0.07 0.01 -0.31 6 1 -0.28 -0.17 -0.04 0.23 -0.07 0.02 -0.25 -0.21 -0.10 7 6 0.00 0.18 0.00 -0.15 0.00 0.00 0.00 -0.03 -0.03 8 1 0.35 0.32 -0.02 -0.14 0.00 -0.01 -0.04 -0.06 -0.32 9 1 -0.15 0.35 -0.06 -0.14 -0.01 0.00 0.30 -0.17 -0.08 10 1 -0.25 0.30 -0.04 -0.15 0.00 0.00 -0.28 0.08 -0.08 11 1 0.28 -0.16 -0.07 0.36 -0.06 0.00 -0.05 0.08 -0.31 12 1 0.14 0.13 -0.01 0.13 0.38 0.03 -0.06 0.25 -0.08 13 1 0.17 -0.04 -0.02 0.12 0.33 0.01 0.02 -0.35 -0.10 7 8 9 A A A Frequencies -- 780.9019 806.1013 824.9519 Red. masses -- 1.7512 1.2407 1.7201 Frc consts -- 0.6292 0.4750 0.6897 IR Inten -- 1.1468 3.5264 1.9939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.11 -0.02 0.02 -0.03 0.10 0.07 -0.10 -0.05 2 6 0.00 0.01 0.00 -0.02 0.01 0.00 0.01 0.01 -0.01 3 6 -0.06 -0.13 0.09 0.01 0.02 -0.01 0.07 0.10 0.10 4 1 0.06 0.12 -0.11 0.04 0.03 -0.01 0.29 0.41 -0.10 5 1 0.00 -0.03 -0.25 0.01 0.00 0.00 0.13 0.15 -0.28 6 1 -0.42 -0.51 -0.06 -0.02 0.04 0.00 -0.24 -0.31 -0.08 7 6 0.13 0.01 -0.07 -0.02 0.02 -0.08 -0.14 -0.01 -0.05 8 1 0.06 -0.01 0.18 -0.12 0.00 0.27 -0.13 0.01 0.11 9 1 -0.05 -0.02 0.06 -0.39 0.03 0.10 -0.32 0.04 0.01 10 1 0.46 -0.06 0.04 0.48 -0.11 0.06 0.00 0.04 0.04 11 1 -0.05 0.09 0.08 0.03 0.01 -0.29 0.02 -0.10 0.18 12 1 -0.03 0.03 0.03 -0.14 0.31 -0.09 0.15 -0.42 0.04 13 1 -0.10 0.31 0.02 0.20 -0.48 -0.07 -0.05 0.14 0.06 10 11 12 A A A Frequencies -- 989.1285 995.0137 1003.3731 Red. masses -- 1.6836 1.6444 1.2762 Frc consts -- 0.9705 0.9592 0.7570 IR Inten -- 25.5764 25.1550 2.2866 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.05 0.01 0.07 0.12 0.02 0.03 0.04 0.01 2 6 -0.04 0.10 -0.03 0.10 0.04 -0.02 -0.02 -0.02 0.01 3 6 -0.10 -0.06 0.01 0.04 -0.11 0.00 -0.09 0.06 0.00 4 1 0.10 0.06 0.01 -0.30 -0.21 -0.09 0.36 0.22 0.09 5 1 -0.14 -0.39 -0.05 0.07 0.21 0.04 -0.15 -0.45 -0.05 6 1 0.05 -0.03 0.00 -0.20 -0.05 0.05 0.24 0.06 -0.04 7 6 0.01 0.11 0.03 -0.10 -0.05 0.01 0.05 -0.09 -0.02 8 1 -0.42 -0.07 -0.09 0.06 0.02 0.00 0.49 0.09 0.06 9 1 0.39 -0.18 0.06 -0.22 0.14 -0.07 -0.26 0.15 -0.04 10 1 0.13 -0.16 -0.08 -0.20 0.12 0.06 -0.11 0.14 0.05 11 1 -0.14 0.16 0.01 -0.39 0.48 -0.02 -0.18 0.20 0.01 12 1 0.02 -0.41 -0.10 -0.04 -0.27 -0.09 -0.02 -0.17 -0.04 13 1 -0.04 -0.29 0.07 -0.02 -0.32 0.02 -0.03 -0.13 0.02 13 14 15 A A A Frequencies -- 1131.4028 1312.1267 1315.1886 Red. masses -- 2.1756 1.6542 1.6114 Frc consts -- 1.6408 1.6780 1.6422 IR Inten -- 31.4494 131.3106 115.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.12 -0.09 0.00 -0.01 0.00 -0.07 -0.01 2 6 -0.01 -0.01 0.24 0.19 0.05 0.01 -0.06 0.18 0.02 3 6 0.00 -0.02 -0.12 -0.08 0.01 -0.01 0.01 -0.08 0.00 4 1 -0.08 -0.26 0.11 0.03 -0.20 0.25 -0.15 0.13 -0.28 5 1 -0.06 0.00 0.32 -0.13 -0.35 -0.01 -0.01 -0.06 0.06 6 1 0.09 0.27 0.03 0.10 -0.25 -0.16 -0.19 0.27 0.18 7 6 -0.01 0.03 -0.12 -0.07 0.00 0.00 -0.01 -0.09 0.00 8 1 -0.13 0.00 0.32 -0.23 -0.06 0.00 0.29 0.04 0.05 9 1 -0.22 -0.11 0.11 -0.02 0.14 -0.13 0.21 0.24 -0.34 10 1 0.33 0.01 0.03 0.04 0.13 0.11 0.22 0.31 0.29 11 1 -0.09 0.05 0.33 0.07 -0.12 -0.01 0.23 -0.26 0.05 12 1 0.19 -0.29 0.07 0.30 0.01 0.37 0.06 -0.07 0.06 13 1 -0.22 0.17 0.06 0.40 0.00 -0.26 0.05 -0.08 -0.04 16 17 18 A A A Frequencies -- 1362.7192 1374.2654 1376.2905 Red. masses -- 1.1381 1.3775 1.3866 Frc consts -- 1.2452 1.5328 1.5475 IR Inten -- 0.1382 80.9417 84.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.01 0.01 -0.05 0.01 0.02 -0.08 0.01 2 6 0.00 0.00 0.00 -0.02 0.14 0.00 0.14 0.02 0.02 3 6 0.01 0.06 -0.02 0.04 0.02 -0.02 -0.06 -0.06 0.01 4 1 -0.03 -0.28 0.31 -0.20 -0.26 0.14 0.05 0.25 -0.24 5 1 -0.02 -0.11 0.09 -0.04 -0.26 0.17 -0.05 -0.09 -0.12 6 1 -0.03 -0.34 -0.19 -0.28 -0.26 -0.10 0.12 0.32 0.15 7 6 -0.06 -0.02 0.01 0.09 -0.03 -0.01 -0.01 0.00 -0.01 8 1 0.09 0.04 -0.04 -0.03 -0.07 0.11 -0.26 -0.10 0.11 9 1 0.25 0.13 -0.25 -0.39 -0.07 0.25 -0.15 0.06 0.01 10 1 0.28 0.12 0.21 -0.46 -0.01 -0.21 -0.16 0.14 0.00 11 1 -0.09 0.07 -0.05 0.16 -0.16 -0.04 -0.15 0.07 -0.09 12 1 -0.24 0.18 -0.29 -0.10 -0.01 -0.11 -0.21 0.38 -0.23 13 1 -0.28 0.19 0.21 -0.10 0.03 0.07 -0.23 0.40 0.18 19 20 21 A A A Frequencies -- 1440.9846 1445.5658 1467.5331 Red. masses -- 1.0559 1.0578 1.1027 Frc consts -- 1.2918 1.3024 1.3992 IR Inten -- 0.4290 0.5558 48.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.01 0.00 -0.05 0.00 0.02 -0.01 2 6 0.02 -0.02 0.00 0.02 0.01 0.00 0.01 -0.06 -0.06 3 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.01 0.02 -0.01 4 1 0.28 0.17 -0.05 -0.03 0.03 -0.04 0.19 0.15 -0.02 5 1 -0.10 -0.08 0.57 -0.01 -0.08 -0.02 -0.06 -0.09 0.34 6 1 -0.45 0.07 0.07 -0.03 0.00 0.01 -0.32 -0.02 0.02 7 6 -0.01 0.01 0.03 0.00 0.00 0.04 0.01 0.00 -0.02 8 1 0.01 0.00 -0.32 -0.02 -0.03 -0.47 -0.16 -0.04 0.42 9 1 -0.09 0.11 -0.01 -0.25 0.22 -0.02 0.26 -0.12 -0.03 10 1 0.12 -0.19 -0.04 0.15 -0.24 -0.05 -0.20 0.31 0.07 11 1 -0.09 0.09 -0.25 0.00 -0.09 0.56 -0.03 -0.01 0.35 12 1 0.02 -0.08 0.03 0.04 0.32 0.00 0.03 0.24 0.03 13 1 0.12 0.23 -0.03 -0.22 -0.31 0.06 -0.08 -0.29 0.01 22 23 24 A A A Frequencies -- 1512.7056 1516.7943 1519.1023 Red. masses -- 1.1944 1.2691 1.3272 Frc consts -- 1.6103 1.7203 1.8046 IR Inten -- 6.0499 10.1006 19.8051 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.10 0.02 0.01 -0.05 -0.01 2 6 -0.07 0.01 0.00 0.10 -0.01 0.01 0.02 0.11 -0.02 3 6 -0.03 -0.03 -0.02 -0.04 -0.02 -0.01 -0.06 -0.08 -0.02 4 1 0.31 -0.04 0.19 0.19 0.07 0.04 0.43 -0.03 0.22 5 1 0.03 0.45 0.09 -0.04 0.08 0.09 0.00 0.50 0.17 6 1 0.17 -0.09 -0.07 0.04 0.04 0.00 0.16 -0.12 -0.07 7 6 0.10 -0.03 0.01 -0.04 0.01 0.00 -0.05 0.00 -0.01 8 1 -0.45 -0.25 -0.10 0.02 0.03 -0.02 0.38 0.17 0.09 9 1 -0.17 0.39 -0.18 0.00 -0.03 0.01 0.06 -0.28 0.15 10 1 -0.08 0.29 0.12 0.02 -0.04 -0.01 -0.06 -0.18 -0.10 11 1 0.01 0.01 -0.03 0.57 -0.37 -0.09 -0.10 0.01 0.13 12 1 0.01 -0.08 0.00 -0.31 -0.36 -0.27 0.06 0.22 0.05 13 1 0.02 -0.03 0.00 -0.29 -0.20 0.13 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 2981.7104 2994.4677 3004.8441 Red. masses -- 1.0570 1.0516 1.0568 Frc consts -- 5.5367 5.5557 5.6219 IR Inten -- 80.9731 74.6398 16.6950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.03 0.02 -0.03 0.03 -0.01 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.04 -0.05 0.00 0.00 0.00 0.00 0.01 -0.02 4 1 0.08 -0.12 -0.15 0.00 0.01 0.01 0.01 -0.01 -0.01 5 1 -0.19 0.03 -0.04 0.01 0.00 0.00 -0.04 0.01 -0.01 6 1 0.12 -0.40 0.82 0.00 0.02 -0.04 0.03 -0.11 0.22 7 6 0.01 0.00 0.00 -0.03 -0.02 0.02 -0.03 -0.02 0.03 8 1 -0.01 0.04 0.00 0.05 -0.15 0.01 0.06 -0.16 0.01 9 1 -0.02 -0.04 -0.05 0.08 0.12 0.18 0.07 0.12 0.18 10 1 -0.05 -0.06 0.12 0.19 0.26 -0.49 0.22 0.31 -0.57 11 1 -0.03 -0.04 -0.01 -0.11 -0.13 -0.03 0.09 0.11 0.02 12 1 0.05 0.00 -0.06 0.16 0.00 -0.18 -0.11 0.00 0.12 13 1 0.08 -0.02 0.15 0.34 -0.06 0.60 -0.29 0.05 -0.51 28 29 30 A A A Frequencies -- 3054.1481 3057.3055 3070.1565 Red. masses -- 1.0827 1.0809 1.0747 Frc consts -- 5.9502 5.9524 5.9686 IR Inten -- 13.4227 21.4401 12.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.03 0.01 0.07 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 4 1 0.01 -0.02 -0.02 0.01 -0.02 -0.02 -0.36 0.62 0.59 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.28 -0.04 0.03 6 1 0.00 0.01 -0.02 -0.01 0.02 -0.03 0.04 -0.12 0.19 7 6 0.02 0.01 0.08 0.01 0.00 0.02 0.00 0.00 0.00 8 1 -0.06 0.16 0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 9 1 -0.33 -0.51 -0.65 -0.07 -0.11 -0.14 -0.02 -0.03 -0.03 10 1 0.13 0.18 -0.28 0.02 0.03 -0.04 0.00 -0.01 0.01 11 1 0.03 0.04 0.00 -0.12 -0.15 -0.01 -0.01 -0.01 0.00 12 1 -0.14 0.00 0.13 0.66 0.00 -0.61 0.03 0.00 -0.03 13 1 0.05 -0.01 0.08 -0.18 0.03 -0.26 0.01 0.00 0.01 31 32 33 A A A Frequencies -- 3180.8642 3183.6831 3184.4036 Red. masses -- 1.1021 1.1008 1.1006 Frc consts -- 6.5699 6.5737 6.5756 IR Inten -- 3.1626 2.4269 5.4848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 0.00 -0.06 -0.05 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.11 -0.19 -0.20 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.92 -0.13 0.14 -0.05 0.01 -0.01 -0.01 0.00 0.00 6 1 0.00 -0.04 0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.08 0.00 0.01 -0.04 0.00 8 1 -0.02 0.04 0.00 -0.31 0.77 -0.04 -0.17 0.44 -0.02 9 1 0.00 0.01 0.01 0.07 0.10 0.15 0.05 0.06 0.09 10 1 0.00 0.00 -0.01 0.04 0.05 -0.11 0.02 0.02 -0.06 11 1 -0.01 -0.01 0.00 -0.29 -0.37 -0.06 0.51 0.65 0.10 12 1 -0.01 0.00 0.01 -0.08 0.00 0.08 0.15 0.00 -0.15 13 1 0.00 0.00 0.00 -0.03 0.01 -0.06 0.05 -0.02 0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 57.07043 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 218.722058 219.205374 405.437543 X 0.997570 0.069662 -0.001087 Y -0.069664 0.997568 -0.002382 Z 0.000918 0.002452 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39600 0.39513 0.21363 Rotational constants (GHZ): 8.25130 8.23311 4.45134 Zero-point vibrational energy 307411.3 (Joules/Mol) 73.47307 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.99 81.90 249.69 580.71 583.81 (Kelvin) 652.64 1123.54 1159.80 1186.92 1423.13 1431.60 1443.63 1627.83 1887.86 1892.26 1960.65 1977.26 1980.17 2073.25 2079.84 2111.45 2176.44 2182.33 2185.65 4290.01 4308.37 4323.30 4394.23 4398.78 4417.26 4576.55 4580.60 4581.64 Zero-point correction= 0.117087 (Hartree/Particle) Thermal correction to Energy= 0.123567 Thermal correction to Enthalpy= 0.124511 Thermal correction to Gibbs Free Energy= 0.086319 Sum of electronic and zero-point Energies= -157.437120 Sum of electronic and thermal Energies= -157.430640 Sum of electronic and thermal Enthalpies= -157.429696 Sum of electronic and thermal Free Energies= -157.467888 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.539 20.518 80.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.046 Rotational 0.889 2.981 24.478 Vibrational 75.762 14.556 17.857 Vibration 1 0.593 1.986 7.080 Vibration 2 0.596 1.975 4.561 Vibration 3 0.627 1.875 2.397 Vibration 4 0.769 1.462 0.949 Vibration 5 0.771 1.458 0.942 Vibration 6 0.812 1.353 0.785 Q Log10(Q) Ln(Q) Total Bot 0.197759D-39 -39.703863 -91.421523 Total V=0 0.141973D+15 14.152206 32.586658 Vib (Bot) 0.233822D-51 -51.631115 -118.885036 Vib (Bot) 1 0.129660D+02 1.112805 2.562328 Vib (Bot) 2 0.362908D+01 0.559797 1.288980 Vib (Bot) 3 0.115990D+01 0.064422 0.148338 Vib (Bot) 4 0.440432D+00 -0.356121 -0.819999 Vib (Bot) 5 0.437398D+00 -0.359123 -0.826911 Vib (Bot) 6 0.376943D+00 -0.423724 -0.975661 Vib (V=0) 0.167863D+03 2.224954 5.123145 Vib (V=0) 1 0.134756D+02 1.129548 2.600881 Vib (V=0) 2 0.416336D+01 0.619444 1.426323 Vib (V=0) 3 0.176308D+01 0.246273 0.567064 Vib (V=0) 4 0.116632D+01 0.066817 0.153852 Vib (V=0) 5 0.116432D+01 0.066071 0.152135 Vib (V=0) 6 0.112617D+01 0.051603 0.118821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.169462D+08 7.229072 16.645553 Rotational 0.499092D+05 4.698180 10.817960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004178 0.000006021 0.000006215 2 6 0.000003691 -0.000002133 -0.000004791 3 6 -0.000010751 -0.000000915 -0.000002071 4 1 0.000000806 -0.000002817 0.000000395 5 1 0.000005249 -0.000001491 0.000000006 6 1 0.000005185 -0.000002657 0.000000745 7 6 0.000005020 0.000001803 -0.000003390 8 1 0.000002063 -0.000001787 0.000001815 9 1 -0.000001317 0.000001532 0.000003479 10 1 -0.000000624 -0.000000840 0.000000699 11 1 -0.000001830 0.000001837 0.000003782 12 1 -0.000002477 0.000000144 -0.000003892 13 1 -0.000000837 0.000001305 -0.000002992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010751 RMS 0.000003394 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012849 RMS 0.000003151 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00021 0.00228 0.01942 0.04569 Eigenvalues --- 0.04627 0.04733 0.05307 0.05339 0.05625 Eigenvalues --- 0.10880 0.11013 0.12353 0.12368 0.12674 Eigenvalues --- 0.13372 0.14590 0.14707 0.15195 0.20172 Eigenvalues --- 0.20188 0.31656 0.31854 0.32271 0.32785 Eigenvalues --- 0.33018 0.33517 0.34420 0.34503 0.35520 Eigenvalues --- 0.35726 0.35768 0.38120 Angle between quadratic step and forces= 87.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00979246 RMS(Int)= 0.00007079 Iteration 2 RMS(Cart)= 0.00007128 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77105 0.00000 0.00000 0.00010 0.00010 2.77115 R2 2.06105 0.00000 0.00000 -0.00008 -0.00008 2.06097 R3 2.08063 0.00000 0.00000 0.00041 0.00041 2.08104 R4 2.09043 0.00000 0.00000 -0.00043 -0.00043 2.09001 R5 2.76918 0.00000 0.00000 0.00004 0.00004 2.76923 R6 2.77057 0.00000 0.00000 -0.00018 -0.00018 2.77039 R7 2.07733 0.00000 0.00000 -0.00016 -0.00016 2.07717 R8 2.06187 0.00000 0.00000 0.00005 0.00005 2.06192 R9 2.09417 0.00000 0.00000 0.00012 0.00012 2.09429 R10 2.06099 0.00000 0.00000 0.00011 0.00011 2.06110 R11 2.08128 0.00000 0.00000 -0.00078 -0.00078 2.08050 R12 2.08998 0.00000 0.00000 0.00080 0.00080 2.09078 A1 1.99981 -0.00001 0.00000 -0.00004 -0.00005 1.99976 A2 1.92196 0.00001 0.00000 -0.00187 -0.00187 1.92009 A3 1.86993 0.00000 0.00000 0.00219 0.00219 1.87212 A4 1.94023 0.00000 0.00000 -0.00117 -0.00118 1.93906 A5 1.91188 0.00000 0.00000 0.00146 0.00146 1.91334 A6 1.80888 0.00000 0.00000 -0.00042 -0.00042 1.80846 A7 2.09303 0.00001 0.00000 -0.00004 -0.00004 2.09298 A8 2.09510 -0.00001 0.00000 0.00030 0.00030 2.09540 A9 2.09506 -0.00001 0.00000 -0.00026 -0.00026 2.09480 A10 1.93711 0.00000 0.00000 0.00086 0.00086 1.93797 A11 1.99938 0.00001 0.00000 0.00001 0.00001 1.99939 A12 1.85263 0.00000 0.00000 -0.00098 -0.00098 1.85164 A13 1.94990 0.00000 0.00000 0.00030 0.00030 1.95020 A14 1.81315 0.00000 0.00000 0.00032 0.00032 1.81347 A15 1.89897 0.00000 0.00000 -0.00060 -0.00060 1.89837 A16 1.99900 0.00000 0.00000 -0.00018 -0.00019 1.99881 A17 1.91655 0.00000 0.00000 0.00390 0.00390 1.92045 A18 1.87651 0.00000 0.00000 -0.00403 -0.00403 1.87248 A19 1.93980 0.00000 0.00000 0.00206 0.00205 1.94185 A20 1.91298 0.00000 0.00000 -0.00263 -0.00264 1.91034 A21 1.80820 0.00000 0.00000 0.00069 0.00070 1.80890 D1 -3.02132 0.00000 0.00000 -0.00636 -0.00636 -3.02767 D2 0.12249 0.00000 0.00000 -0.00580 -0.00580 0.11669 D3 -0.81890 0.00000 0.00000 -0.00954 -0.00954 -0.82844 D4 2.32490 0.00000 0.00000 -0.00898 -0.00898 2.31592 D5 1.13718 0.00000 0.00000 -0.00979 -0.00979 1.12738 D6 -2.00221 0.00000 0.00000 -0.00923 -0.00923 -2.01144 D7 -2.38592 0.00000 0.00000 -0.00705 -0.00705 -2.39297 D8 -0.15770 0.00000 0.00000 -0.00587 -0.00587 -0.16357 D9 1.93810 0.00000 0.00000 -0.00730 -0.00730 1.93080 D10 0.75346 0.00000 0.00000 -0.00760 -0.00760 0.74586 D11 2.98169 0.00000 0.00000 -0.00643 -0.00643 2.97526 D12 -1.20570 0.00000 0.00000 -0.00786 -0.00786 -1.21356 D13 -3.09121 0.00000 0.00000 0.01513 0.01513 -3.07608 D14 -0.89449 0.00000 0.00000 0.02097 0.02097 -0.87352 D15 1.06159 0.00000 0.00000 0.02159 0.02159 1.08317 D16 0.05260 0.00000 0.00000 0.01569 0.01569 0.06829 D17 2.24932 0.00000 0.00000 0.02153 0.02153 2.27085 D18 -2.07779 0.00000 0.00000 0.02215 0.02215 -2.05565 Item Value Threshold Converged? 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