Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/tmp/webmo-5066/200523/Gau-29250.inp" -scrdir="/tmp/webmo-5066/200523/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29251. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 13-Oct-2013 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------- #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; ------------------- C4H10 butane gauche ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 H 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53171 B2 1.5342 B3 1.53171 B4 1.09704 B5 1.09586 B6 1.09703 B7 1.09933 B8 1.09933 B9 1.09933 B10 1.09933 B11 1.09586 B12 1.09703 B13 1.09704 A1 113.21371 A2 113.21371 A3 111.16866 A4 111.49284 A5 111.16871 A6 109.17554 A7 109.1755 A8 109.50146 A9 109.50153 A10 111.49284 A11 111.16871 A12 111.16866 D1 67.99994 D2 59.85267 D3 -180. D4 -59.85254 D5 -169.74257 D6 -54.25744 D7 122.07548 D8 -122.07558 D9 -180. D10 -59.85254 D11 59.85267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5317 estimate D2E/DX2 ! ! R2 R(1,12) 1.0959 estimate D2E/DX2 ! ! R3 R(1,13) 1.097 estimate D2E/DX2 ! ! R4 R(1,14) 1.097 estimate D2E/DX2 ! ! R5 R(2,3) 1.5342 estimate D2E/DX2 ! ! R6 R(2,10) 1.0993 estimate D2E/DX2 ! ! R7 R(2,11) 1.0993 estimate D2E/DX2 ! ! R8 R(3,4) 1.5317 estimate D2E/DX2 ! ! R9 R(3,8) 1.0993 estimate D2E/DX2 ! ! R10 R(3,9) 1.0993 estimate D2E/DX2 ! ! R11 R(4,5) 1.097 estimate D2E/DX2 ! ! R12 R(4,6) 1.0959 estimate D2E/DX2 ! ! R13 R(4,7) 1.097 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.4928 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.1687 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.1687 estimate D2E/DX2 ! ! A4 A(12,1,13) 107.6658 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.6657 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.4885 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2137 estimate D2E/DX2 ! ! A8 A(1,2,10) 109.5015 estimate D2E/DX2 ! ! A9 A(1,2,11) 109.5015 estimate D2E/DX2 ! ! A10 A(3,2,10) 109.1755 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.1755 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.0197 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.2137 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.1755 estimate D2E/DX2 ! ! A15 A(2,3,9) 109.1755 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.5015 estimate D2E/DX2 ! ! A17 A(4,3,9) 109.5015 estimate D2E/DX2 ! ! A18 A(8,3,9) 106.0197 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.1687 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.4928 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.1687 estimate D2E/DX2 ! ! A22 A(5,4,6) 107.6657 estimate D2E/DX2 ! ! A23 A(5,4,7) 107.4885 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.6658 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -57.9245 estimate D2E/DX2 ! ! D3 D(12,1,2,11) 57.9244 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -59.8525 estimate D2E/DX2 ! ! D5 D(13,1,2,10) 62.2229 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 178.0719 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.8527 estimate D2E/DX2 ! ! D8 D(14,1,2,10) -178.0718 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -62.2229 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 67.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -169.7426 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -54.2574 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -54.2574 estimate D2E/DX2 ! ! D14 D(10,2,3,8) 68.0001 estimate D2E/DX2 ! ! D15 D(10,2,3,9) -176.5148 estimate D2E/DX2 ! ! D16 D(11,2,3,4) -169.7426 estimate D2E/DX2 ! ! D17 D(11,2,3,8) -47.4851 estimate D2E/DX2 ! ! D18 D(11,2,3,9) 68.0001 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 59.8527 estimate D2E/DX2 ! ! D20 D(2,3,4,6) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) -59.8525 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -62.2229 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 57.9244 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 178.0719 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -178.0719 estimate D2E/DX2 ! ! D26 D(9,3,4,6) -57.9245 estimate D2E/DX2 ! ! D27 D(9,3,4,7) 62.2229 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 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 1.531711 3 6 0 1.409995 0.000000 2.136435 4 6 0 2.172715 1.305201 1.889762 5 1 0 1.642627 2.161930 2.323939 6 1 0 3.174545 1.274688 2.332845 7 1 0 2.289222 1.499151 0.816312 8 1 0 1.339120 -0.184897 3.217780 9 1 0 1.980922 -0.842762 1.721331 10 1 0 -0.550292 0.878075 1.898700 11 1 0 -0.550293 -0.878073 1.898701 12 1 0 -1.019661 0.000000 -0.401508 13 1 0 0.513782 0.884632 -0.396156 14 1 0 0.513781 -0.884634 -0.396156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531711 0.000000 3 C 2.559773 1.534202 0.000000 4 C 3.161557 2.559773 1.531711 0.000000 5 H 3.573914 2.828390 2.182480 1.097036 0.000000 6 H 4.140620 3.513457 2.185645 1.095864 1.770325 7 H 2.855584 2.828390 2.182480 1.097035 1.769266 8 H 3.490206 2.161078 1.099326 2.163077 2.529558 9 H 2.756316 2.161078 1.099326 2.163076 3.083140 10 H 2.163076 1.099326 2.161078 2.756317 2.576433 11 H 2.163077 1.099326 2.161078 3.490206 3.772445 12 H 1.095864 2.185645 3.513457 4.140620 4.380615 13 H 1.097035 2.182480 2.828390 2.855584 3.210093 14 H 1.097036 2.182480 2.828390 3.573914 4.237306 6 7 8 9 10 6 H 0.000000 7 H 1.770325 0.000000 8 H 2.506448 3.083141 0.000000 9 H 2.506448 2.529558 1.756148 0.000000 10 H 3.770967 3.101635 2.537668 3.065907 0.000000 11 H 4.324035 3.858187 2.406313 2.537668 1.756148 12 H 5.166516 3.831351 4.324035 3.770967 2.506448 13 H 3.831351 2.236046 3.858187 3.101635 2.529558 14 H 4.380615 3.210093 3.772445 2.576433 3.083140 11 12 13 14 11 H 0.000000 12 H 2.506448 0.000000 13 H 3.083140 1.770325 0.000000 14 H 2.529558 1.770325 1.769266 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608687 -1.458890 -0.549590 2 6 0 -0.608687 -0.466845 0.617451 3 6 0 0.608687 0.466845 0.617451 4 6 0 0.608687 1.458890 -0.549590 5 1 0 -0.281238 2.099904 -0.524639 6 1 0 1.489052 2.110911 -0.522307 7 1 0 0.611424 0.936022 -1.514000 8 1 0 0.640782 1.018324 1.567902 9 1 0 1.526826 -0.136929 0.585876 10 1 0 -1.526826 0.136929 0.585876 11 1 0 -0.640782 -1.018324 1.567902 12 1 0 -1.489052 -2.110911 -0.522307 13 1 0 -0.611424 -0.936022 -1.514000 14 1 0 0.281238 -2.099904 -0.524639 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2837281 4.7334395 4.0676864 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2716538918 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.94D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. 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) = -158.456447217 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17582 -10.17561 -10.16940 -10.16940 -0.78834 Alpha occ. eigenvalues -- -0.71372 -0.63514 -0.56290 -0.45089 -0.44972 Alpha occ. eigenvalues -- -0.41228 -0.37777 -0.37763 -0.35565 -0.32197 Alpha occ. eigenvalues -- -0.31824 -0.31694 Alpha virt. eigenvalues -- 0.09152 0.12814 0.13630 0.14795 0.16673 Alpha virt. eigenvalues -- 0.17080 0.18213 0.19108 0.19864 0.22541 Alpha virt. eigenvalues -- 0.23713 0.25055 0.28299 0.50911 0.52371 Alpha virt. eigenvalues -- 0.52777 0.53801 0.56672 0.62577 0.66367 Alpha virt. eigenvalues -- 0.66427 0.69057 0.72727 0.82787 0.85684 Alpha virt. eigenvalues -- 0.87153 0.88492 0.89622 0.90606 0.91552 Alpha virt. eigenvalues -- 0.95647 0.96702 0.97339 1.00403 1.02025 Alpha virt. eigenvalues -- 1.02195 1.27749 1.44515 1.45688 1.57806 Alpha virt. eigenvalues -- 1.60143 1.68771 1.73333 1.86534 1.92728 Alpha virt. eigenvalues -- 1.97173 1.97778 2.02252 2.10440 2.11826 Alpha virt. eigenvalues -- 2.26390 2.29851 2.30153 2.35176 2.39936 Alpha virt. eigenvalues -- 2.44415 2.60255 2.60967 2.71498 4.12473 Alpha virt. eigenvalues -- 4.24437 4.39256 4.50241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.066276 0.380200 -0.048254 -0.005362 -0.000365 0.000102 2 C 0.380200 4.950566 0.390112 -0.048254 -0.004410 0.004526 3 C -0.048254 0.390112 4.950566 0.380200 -0.035711 -0.028401 4 C -0.005362 -0.048254 0.380200 5.066276 0.377218 0.373027 5 H -0.000365 -0.004410 -0.035711 0.377218 0.580325 -0.031332 6 H 0.000102 0.004526 -0.028401 0.373027 -0.031332 0.577444 7 H 0.002717 -0.005286 -0.036398 0.378732 -0.033232 -0.030651 8 H 0.005152 -0.035014 0.374953 -0.038821 -0.004443 -0.002891 9 H -0.006993 -0.040822 0.376154 -0.040736 0.005366 -0.002783 10 H -0.040736 0.376154 -0.040822 -0.006993 0.005747 0.000009 11 H -0.038821 0.374953 -0.035014 0.005152 0.000014 -0.000171 12 H 0.373027 -0.028401 0.004526 0.000102 -0.000020 0.000001 13 H 0.378732 -0.036398 -0.005286 0.002717 0.000255 -0.000146 14 H 0.377218 -0.035711 -0.004410 -0.000365 0.000060 -0.000020 7 8 9 10 11 12 1 C 0.002717 0.005152 -0.006993 -0.040736 -0.038821 0.373027 2 C -0.005286 -0.035014 -0.040822 0.376154 0.374953 -0.028401 3 C -0.036398 0.374953 0.376154 -0.040822 -0.035014 0.004526 4 C 0.378732 -0.038821 -0.040736 -0.006993 0.005152 0.000102 5 H -0.033232 -0.004443 0.005366 0.005747 0.000014 -0.000020 6 H -0.030651 -0.002891 -0.002783 0.000009 -0.000171 0.000001 7 H 0.574879 0.005241 -0.004316 -0.000139 -0.000004 -0.000146 8 H 0.005241 0.611686 -0.038629 -0.002299 -0.004235 -0.000171 9 H -0.004316 -0.038629 0.614489 0.006058 -0.002299 0.000009 10 H -0.000139 -0.002299 0.006058 0.614489 -0.038629 -0.002783 11 H -0.000004 -0.004235 -0.002299 -0.038629 0.611686 -0.002891 12 H -0.000146 -0.000171 0.000009 -0.002783 -0.002891 0.577444 13 H 0.003406 -0.000004 -0.000139 -0.004316 0.005241 -0.030651 14 H 0.000255 0.000014 0.005747 0.005366 -0.004443 -0.031332 13 14 1 C 0.378732 0.377218 2 C -0.036398 -0.035711 3 C -0.005286 -0.004410 4 C 0.002717 -0.000365 5 H 0.000255 0.000060 6 H -0.000146 -0.000020 7 H 0.003406 0.000255 8 H -0.000004 0.000014 9 H -0.000139 0.005747 10 H -0.004316 0.005366 11 H 0.005241 -0.004443 12 H -0.030651 -0.031332 13 H 0.574879 -0.033232 14 H -0.033232 0.580325 Mulliken charges: 1 1 C -0.442893 2 C -0.242216 3 C -0.242216 4 C -0.442893 5 H 0.140529 6 H 0.141287 7 H 0.144941 8 H 0.129460 9 H 0.128892 10 H 0.128892 11 H 0.129460 12 H 0.141287 13 H 0.144941 14 H 0.140529 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016136 2 C 0.016136 3 C 0.016136 4 C -0.016136 Electronic spatial extent (au): = 380.6042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0556 Tot= 0.0556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.0441 YY= -28.3476 ZZ= -28.2907 XY= -0.1554 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1834 YY= -0.1202 ZZ= -0.0632 XY= -0.1554 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3696 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0560 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0824 XYZ= 0.1717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.3505 YYYY= -276.8503 ZZZZ= -121.9289 XXXY= -51.7314 XXXZ= 0.0000 YYYX= -52.6977 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -63.1258 XXZZ= -42.9926 YYZZ= -68.3632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -17.9913 N-N= 1.322716538918D+02 E-N=-6.299148651217D+02 KE= 1.568100313065D+02 Symmetry A KE= 7.947684327248D+01 Symmetry B KE= 7.733318803403D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000668711 0.001071731 -0.000761261 2 6 -0.001068507 -0.001697732 -0.000075913 3 6 0.000257660 0.000310173 0.001966511 4 6 0.001296645 0.000002820 -0.000702853 5 1 -0.000223302 -0.000007770 0.000204177 6 1 0.000155982 -0.000008811 -0.000107882 7 1 0.001082339 0.000507257 0.001249430 8 1 0.000251495 0.000740665 -0.000411961 9 1 0.000058262 -0.000229500 0.000002358 10 1 -0.000130867 0.000105256 0.000166930 11 1 0.000278036 0.000165493 -0.000822712 12 1 -0.000072170 0.000152234 -0.000087537 13 1 -0.001287966 -0.000859134 -0.000769985 14 1 0.000071102 -0.000252680 0.000150696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001966511 RMS 0.000695570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004616458 RMS 0.001214411 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00314 0.00346 0.00346 0.03432 0.03432 Eigenvalues --- 0.04783 0.04783 0.05436 0.05436 0.05483 Eigenvalues --- 0.05483 0.08432 0.08432 0.12279 0.12279 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21899 0.21899 0.29039 0.29266 Eigenvalues --- 0.29266 0.33757 0.33757 0.33757 0.33757 Eigenvalues --- 0.34012 0.34012 0.34012 0.34012 0.34144 Eigenvalues --- 0.34144 RFO step: Lambda=-5.37917788D-04 EMin= 3.13519215D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03817443 RMS(Int)= 0.00057746 Iteration 2 RMS(Cart)= 0.00063599 RMS(Int)= 0.00004341 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004341 ClnCor: largest displacement from symmetrization is 5.59D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89451 0.00148 0.00000 0.00503 0.00503 2.89955 R2 2.07088 0.00010 0.00000 0.00028 0.00028 2.07116 R3 2.07310 -0.00102 0.00000 -0.00299 -0.00299 2.07010 R4 2.07310 0.00019 0.00000 0.00056 0.00056 2.07366 R5 2.89922 0.00350 0.00000 0.01202 0.01202 2.91124 R6 2.07743 0.00020 0.00000 0.00060 0.00060 2.07802 R7 2.07742 -0.00054 0.00000 -0.00161 -0.00161 2.07581 R8 2.89451 0.00148 0.00000 0.00503 0.00503 2.89955 R9 2.07742 -0.00054 0.00000 -0.00161 -0.00161 2.07581 R10 2.07743 0.00020 0.00000 0.00060 0.00060 2.07802 R11 2.07310 0.00019 0.00000 0.00056 0.00056 2.07366 R12 2.07088 0.00010 0.00000 0.00028 0.00028 2.07116 R13 2.07310 -0.00102 0.00000 -0.00299 -0.00299 2.07010 A1 1.94592 -0.00027 0.00000 -0.00345 -0.00345 1.94247 A2 1.94026 0.00187 0.00000 0.01304 0.01304 1.95330 A3 1.94026 -0.00057 0.00000 -0.00325 -0.00327 1.93699 A4 1.87912 -0.00092 0.00000 -0.00636 -0.00635 1.87277 A5 1.87912 0.00017 0.00000 -0.00161 -0.00163 1.87750 A6 1.87603 -0.00033 0.00000 0.00126 0.00124 1.87727 A7 1.97595 0.00462 0.00000 0.02277 0.02274 1.99869 A8 1.91116 -0.00117 0.00000 -0.00034 -0.00048 1.91068 A9 1.91116 -0.00193 0.00000 -0.01408 -0.01404 1.89712 A10 1.90547 -0.00130 0.00000 -0.00022 -0.00034 1.90513 A11 1.90547 -0.00126 0.00000 -0.00747 -0.00737 1.89810 A12 1.85039 0.00080 0.00000 -0.00226 -0.00230 1.84809 A13 1.97595 0.00462 0.00000 0.02277 0.02274 1.99869 A14 1.90547 -0.00126 0.00000 -0.00747 -0.00737 1.89810 A15 1.90547 -0.00130 0.00000 -0.00022 -0.00034 1.90513 A16 1.91116 -0.00193 0.00000 -0.01408 -0.01404 1.89712 A17 1.91116 -0.00117 0.00000 -0.00034 -0.00048 1.91068 A18 1.85039 0.00080 0.00000 -0.00226 -0.00230 1.84809 A19 1.94026 -0.00057 0.00000 -0.00325 -0.00327 1.93699 A20 1.94592 -0.00027 0.00000 -0.00345 -0.00345 1.94247 A21 1.94026 0.00187 0.00000 0.01304 0.01304 1.95330 A22 1.87912 0.00017 0.00000 -0.00161 -0.00163 1.87750 A23 1.87603 -0.00033 0.00000 0.00126 0.00124 1.87727 A24 1.87912 -0.00092 0.00000 -0.00636 -0.00635 1.87277 D1 3.14159 -0.00037 0.00000 -0.03372 -0.03375 3.10784 D2 -1.01097 0.00029 0.00000 -0.01861 -0.01860 -1.02957 D3 1.01097 -0.00050 0.00000 -0.02949 -0.02944 0.98153 D4 -1.04462 -0.00045 0.00000 -0.03525 -0.03530 -1.07993 D5 1.08600 0.00020 0.00000 -0.02015 -0.02015 1.06585 D6 3.10794 -0.00059 0.00000 -0.03102 -0.03099 3.07695 D7 1.04463 0.00000 0.00000 -0.02714 -0.02718 1.01745 D8 -3.10794 0.00065 0.00000 -0.01203 -0.01202 -3.11996 D9 -1.08599 -0.00014 0.00000 -0.02290 -0.02287 -1.10886 D10 1.18682 0.00064 0.00000 0.01506 0.01510 1.20192 D11 -2.96257 0.00039 0.00000 0.00706 0.00708 -2.95548 D12 -0.94697 -0.00007 0.00000 0.00013 0.00013 -0.94684 D13 -0.94697 -0.00007 0.00000 0.00013 0.00013 -0.94684 D14 1.18682 -0.00032 0.00000 -0.00786 -0.00789 1.17894 D15 -3.08076 -0.00078 0.00000 -0.01480 -0.01484 -3.09561 D16 -2.96257 0.00039 0.00000 0.00706 0.00708 -2.95548 D17 -0.82877 0.00014 0.00000 -0.00093 -0.00093 -0.82970 D18 1.18682 -0.00032 0.00000 -0.00786 -0.00789 1.17894 D19 1.04463 0.00000 0.00000 -0.02714 -0.02718 1.01745 D20 3.14159 -0.00037 0.00000 -0.03372 -0.03375 3.10784 D21 -1.04462 -0.00045 0.00000 -0.03525 -0.03530 -1.07993 D22 -1.08599 -0.00014 0.00000 -0.02290 -0.02287 -1.10886 D23 1.01097 -0.00050 0.00000 -0.02949 -0.02944 0.98153 D24 3.10794 -0.00059 0.00000 -0.03102 -0.03099 3.07695 D25 -3.10794 0.00065 0.00000 -0.01203 -0.01202 -3.11996 D26 -1.01097 0.00029 0.00000 -0.01861 -0.01860 -1.02957 D27 1.08600 0.00020 0.00000 -0.02015 -0.02015 1.06585 Item Value Threshold Converged? Maximum Force 0.004616 0.000450 NO RMS Force 0.001214 0.000300 NO Maximum Displacement 0.149750 0.001800 NO RMS Displacement 0.038055 0.001200 NO Predicted change in Energy=-2.738475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028977 -0.008568 -0.015113 2 6 0 0.002044 0.004329 1.518895 3 6 0 1.416351 0.010047 2.129664 4 6 0 2.199898 1.310698 1.909059 5 1 0 1.660161 2.170155 2.326377 6 1 0 3.182515 1.270373 2.392876 7 1 0 2.368466 1.511080 0.845365 8 1 0 1.335361 -0.173392 3.209680 9 1 0 1.988586 -0.836189 1.722669 10 1 0 -0.554583 0.877273 1.889499 11 1 0 -0.539099 -0.876855 1.889465 12 1 0 -1.057398 -0.046624 -0.392132 13 1 0 0.441355 0.884368 -0.441102 14 1 0 0.501784 -0.883384 -0.411503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534375 0.000000 3 C 2.586385 1.540563 0.000000 4 C 3.226575 2.586385 1.534375 0.000000 5 H 3.616987 2.844675 2.182706 1.097331 0.000000 6 H 4.212811 3.533001 2.185643 1.096011 1.769630 7 H 2.966056 2.885116 2.192955 1.095451 1.769032 8 H 3.505406 2.160572 1.098473 2.154428 2.525456 9 H 2.788441 2.166643 1.099642 2.165299 3.083898 10 H 2.165299 1.099642 2.166643 2.788441 2.601441 11 H 2.154428 1.098473 2.160572 3.505406 3.783107 12 H 1.096011 2.185643 3.533001 4.212811 4.437288 13 H 1.095451 2.192955 2.885116 2.966056 3.285982 14 H 1.097331 2.182706 2.844675 3.616987 4.261680 6 7 8 9 10 6 H 0.000000 7 H 1.765051 0.000000 8 H 2.482660 3.081353 0.000000 9 H 2.512418 2.534491 1.754196 0.000000 10 H 3.791281 3.167987 2.533508 3.071073 0.000000 11 H 4.326016 3.904653 2.398213 2.533508 1.754196 12 H 5.240955 3.961614 4.326016 3.791281 2.512418 13 H 3.961614 2.400318 3.904653 3.167987 2.534491 14 H 4.437288 3.285982 3.783107 2.601441 3.083898 11 12 13 14 11 H 0.000000 12 H 2.482660 0.000000 13 H 3.081353 1.765051 0.000000 14 H 2.525456 1.769630 1.769032 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.262545 -1.591781 -0.543871 2 6 0 -0.262545 -0.724157 0.607570 3 6 0 0.262545 0.724157 0.607570 4 6 0 -0.262545 1.591781 -0.543871 5 1 0 -1.358663 1.641498 -0.530137 6 1 0 0.116142 2.617902 -0.473787 7 1 0 0.038276 1.199548 -1.521457 8 1 0 -0.011223 1.199054 1.559499 9 1 0 1.361828 0.709433 0.583689 10 1 0 -1.361828 -0.709433 0.583689 11 1 0 0.011223 -1.199054 1.559499 12 1 0 -0.116142 -2.617902 -0.473787 13 1 0 -0.038276 -1.199548 -1.521457 14 1 0 1.358663 -1.641498 -0.530137 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5065716 4.5838466 3.9706247 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.6195181936 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.99D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/tmp/webmo-5066/200523/Gau-29251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.960693 0.000000 0.000000 -0.277614 Ang= -32.24 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=7922934. 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) = -158.456655523 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000635834 0.000238253 0.000437106 2 6 0.000305766 -0.000328566 -0.000047169 3 6 -0.000337055 0.000275023 0.000120124 4 6 -0.000630629 -0.000229346 -0.000449243 5 1 -0.000051644 0.000003919 -0.000017095 6 1 -0.000048915 -0.000365432 0.000166893 7 1 -0.000094962 0.000069407 -0.000450210 8 1 -0.000330289 0.000108896 0.000022277 9 1 -0.000113020 -0.000010915 -0.000190704 10 1 0.000179856 0.000125287 0.000034868 11 1 0.000288455 -0.000180484 0.000075263 12 1 -0.000178187 -0.000023195 0.000362627 13 1 0.000324230 0.000322927 -0.000084360 14 1 0.000050560 -0.000005775 0.000019624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635834 RMS 0.000259099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786972 RMS 0.000387399 Search for a local minimum. Step number 2 out of a maximum of 74 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= -2.08D-04 DEPred=-2.74D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 5.0454D-01 3.7541D-01 Trust test= 7.61D-01 RLast= 1.25D-01 DXMaxT set to 3.75D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00301 0.00346 0.00368 0.03314 0.03470 Eigenvalues --- 0.04758 0.04916 0.05371 0.05395 0.05447 Eigenvalues --- 0.05479 0.08648 0.08707 0.12435 0.12486 Eigenvalues --- 0.15379 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16258 0.21924 0.23075 0.29203 0.29266 Eigenvalues --- 0.32130 0.33736 0.33757 0.33757 0.33758 Eigenvalues --- 0.34008 0.34012 0.34012 0.34140 0.34144 Eigenvalues --- 0.34774 RFO step: Lambda=-6.31416976D-05 EMin= 3.00749201D-03 Quartic linear search produced a step of -0.19157. Iteration 1 RMS(Cart)= 0.02514003 RMS(Int)= 0.00021745 Iteration 2 RMS(Cart)= 0.00030102 RMS(Int)= 0.00000681 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000681 ClnCor: largest displacement from symmetrization is 1.03D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89955 -0.00076 -0.00096 -0.00055 -0.00152 2.89803 R2 2.07116 0.00004 -0.00005 0.00019 0.00014 2.07130 R3 2.07010 0.00044 0.00057 0.00012 0.00069 2.07080 R4 2.07366 0.00002 -0.00011 0.00022 0.00011 2.07377 R5 2.91124 -0.00179 -0.00230 -0.00129 -0.00359 2.90765 R6 2.07802 0.00002 -0.00011 0.00023 0.00012 2.07814 R7 2.07581 0.00003 0.00031 -0.00043 -0.00012 2.07570 R8 2.89955 -0.00076 -0.00096 -0.00055 -0.00152 2.89803 R9 2.07581 0.00003 0.00031 -0.00043 -0.00012 2.07570 R10 2.07802 0.00002 -0.00011 0.00023 0.00012 2.07814 R11 2.07366 0.00002 -0.00011 0.00022 0.00011 2.07377 R12 2.07116 0.00004 -0.00005 0.00019 0.00014 2.07130 R13 2.07010 0.00044 0.00057 0.00012 0.00069 2.07080 A1 1.94247 -0.00055 0.00066 -0.00394 -0.00328 1.93919 A2 1.95330 -0.00003 -0.00250 0.00396 0.00146 1.95476 A3 1.93699 0.00006 0.00063 -0.00066 -0.00003 1.93697 A4 1.87277 0.00031 0.00122 -0.00043 0.00079 1.87356 A5 1.87750 0.00023 0.00031 0.00048 0.00079 1.87829 A6 1.87727 0.00000 -0.00024 0.00061 0.00038 1.87765 A7 1.99869 -0.00100 -0.00436 0.00248 -0.00187 1.99682 A8 1.91068 0.00017 0.00009 -0.00135 -0.00123 1.90945 A9 1.89712 0.00060 0.00269 0.00018 0.00286 1.89999 A10 1.90513 0.00022 0.00006 -0.00165 -0.00156 1.90357 A11 1.89810 0.00012 0.00141 -0.00155 -0.00016 1.89794 A12 1.84809 -0.00003 0.00044 0.00188 0.00232 1.85041 A13 1.99869 -0.00100 -0.00436 0.00248 -0.00187 1.99682 A14 1.89810 0.00012 0.00141 -0.00155 -0.00016 1.89794 A15 1.90513 0.00022 0.00006 -0.00165 -0.00156 1.90357 A16 1.89712 0.00060 0.00269 0.00018 0.00286 1.89999 A17 1.91068 0.00017 0.00009 -0.00135 -0.00123 1.90945 A18 1.84809 -0.00003 0.00044 0.00188 0.00232 1.85041 A19 1.93699 0.00006 0.00063 -0.00066 -0.00003 1.93697 A20 1.94247 -0.00055 0.00066 -0.00394 -0.00328 1.93919 A21 1.95330 -0.00003 -0.00250 0.00396 0.00146 1.95476 A22 1.87750 0.00023 0.00031 0.00048 0.00079 1.87829 A23 1.87727 0.00000 -0.00024 0.00061 0.00038 1.87765 A24 1.87277 0.00031 0.00122 -0.00043 0.00079 1.87356 D1 3.10784 0.00008 0.00647 -0.00795 -0.00148 3.10636 D2 -1.02957 -0.00022 0.00356 -0.00937 -0.00581 -1.03538 D3 0.98153 0.00017 0.00564 -0.00777 -0.00214 0.97939 D4 -1.07993 0.00008 0.00676 -0.00851 -0.00174 -1.08167 D5 1.06585 -0.00022 0.00386 -0.00994 -0.00608 1.05977 D6 3.07695 0.00016 0.00594 -0.00833 -0.00240 3.07455 D7 1.01745 0.00011 0.00521 -0.00550 -0.00029 1.01716 D8 -3.11996 -0.00019 0.00230 -0.00692 -0.00462 -3.12458 D9 -1.10886 0.00019 0.00438 -0.00532 -0.00095 -1.10981 D10 1.20192 -0.00049 -0.00289 -0.04224 -0.04514 1.15678 D11 -2.95548 -0.00032 -0.00136 -0.04148 -0.04284 -2.99832 D12 -0.94684 -0.00017 -0.00002 -0.04098 -0.04100 -0.98785 D13 -0.94684 -0.00017 -0.00002 -0.04098 -0.04100 -0.98785 D14 1.17894 0.00000 0.00151 -0.04021 -0.03870 1.14024 D15 -3.09561 0.00015 0.00284 -0.03971 -0.03686 -3.13247 D16 -2.95548 -0.00032 -0.00136 -0.04148 -0.04284 -2.99832 D17 -0.82970 -0.00014 0.00018 -0.04071 -0.04053 -0.87023 D18 1.17894 0.00000 0.00151 -0.04021 -0.03870 1.14024 D19 1.01745 0.00011 0.00521 -0.00550 -0.00029 1.01716 D20 3.10784 0.00008 0.00647 -0.00795 -0.00148 3.10636 D21 -1.07993 0.00008 0.00676 -0.00851 -0.00174 -1.08167 D22 -1.10886 0.00019 0.00438 -0.00532 -0.00095 -1.10981 D23 0.98153 0.00017 0.00564 -0.00777 -0.00214 0.97939 D24 3.07695 0.00016 0.00594 -0.00833 -0.00240 3.07455 D25 -3.11996 -0.00019 0.00230 -0.00692 -0.00462 -3.12458 D26 -1.02957 -0.00022 0.00356 -0.00937 -0.00581 -1.03538 D27 1.06585 -0.00022 0.00386 -0.00994 -0.00608 1.05977 Item Value Threshold Converged? Maximum Force 0.001787 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.075981 0.001800 NO RMS Displacement 0.025143 0.001200 NO Predicted change in Energy=-4.409426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021318 0.008642 -0.008988 2 6 0 0.000788 -0.006179 1.524354 3 6 0 1.410781 0.008872 2.140123 4 6 0 2.197114 1.301831 1.891566 5 1 0 1.657330 2.171995 2.286170 6 1 0 3.176678 1.268590 2.382228 7 1 0 2.372156 1.477055 0.824105 8 1 0 1.324619 -0.151666 3.223317 9 1 0 1.981867 -0.846576 1.750996 10 1 0 -0.567201 0.854570 1.906257 11 1 0 -0.529501 -0.900540 1.878497 12 1 0 -1.048157 -0.039015 -0.389421 13 1 0 0.436605 0.916578 -0.417370 14 1 0 0.524704 -0.850847 -0.418137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533572 0.000000 3 C 2.582553 1.538661 0.000000 4 C 3.194664 2.582553 1.533572 0.000000 5 H 3.572912 2.840588 2.182022 1.097390 0.000000 6 H 4.187189 3.528068 2.182635 1.096084 1.770251 7 H 2.928993 2.883352 2.193561 1.095818 1.769619 8 H 3.505002 2.158743 1.098411 2.155797 2.527518 9 H 2.800302 2.163865 1.099705 2.163734 3.082776 10 H 2.163734 1.099705 2.163865 2.800302 2.613136 11 H 2.155797 1.098411 2.158743 3.505002 3.793271 12 H 1.096084 2.182635 3.528068 4.187189 4.400797 13 H 1.095818 2.193561 2.883352 2.928993 3.221082 14 H 1.097390 2.182022 2.840588 3.572912 4.211139 6 7 8 9 10 6 H 0.000000 7 H 1.765916 0.000000 8 H 2.480863 3.083227 0.000000 9 H 2.509970 2.531939 1.755735 0.000000 10 H 3.796655 3.193488 2.515182 3.068510 0.000000 11 H 4.323729 3.896706 2.409795 2.515182 1.755735 12 H 5.219301 3.933149 4.323729 3.796655 2.509970 13 H 3.933149 2.366802 3.896706 3.193488 2.531939 14 H 4.400797 3.221082 3.793271 2.613136 3.082776 11 12 13 14 11 H 0.000000 12 H 2.480863 0.000000 13 H 3.083227 1.765916 0.000000 14 H 2.527518 1.770251 1.769619 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255067 -1.576836 -0.552209 2 6 0 -0.255067 -0.725817 0.617138 3 6 0 0.255067 0.725817 0.617138 4 6 0 -0.255067 1.576836 -0.552209 5 1 0 -1.351774 1.614351 -0.561755 6 1 0 0.111510 2.607267 -0.479873 7 1 0 0.071036 1.181267 -1.520713 8 1 0 -0.041552 1.204181 1.560372 9 1 0 1.354747 0.720138 0.612398 10 1 0 -1.354747 -0.720138 0.612398 11 1 0 0.041552 -1.204181 1.560372 12 1 0 -0.111510 -2.607267 -0.479873 13 1 0 -0.071036 -1.181267 -1.520713 14 1 0 1.351774 -1.614351 -0.561755 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3473482 4.6536975 3.9956761 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8043176555 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.96D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/tmp/webmo-5066/200523/Gau-29251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000557 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=7922934. 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) = -158.456708351 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095811 -0.000062964 0.000099809 2 6 0.000190290 0.000279543 0.000024252 3 6 -0.000059565 -0.000055841 -0.000329054 4 6 -0.000148060 -0.000026447 0.000022017 5 1 0.000036111 0.000075089 -0.000034446 6 1 -0.000023389 -0.000045485 0.000077563 7 1 -0.000079617 -0.000096020 -0.000023114 8 1 -0.000103148 0.000049934 0.000029935 9 1 0.000007857 -0.000031740 0.000002708 10 1 -0.000019128 0.000012454 0.000023570 11 1 0.000084462 -0.000081910 0.000013633 12 1 -0.000036852 -0.000057602 0.000062896 13 1 0.000039032 0.000026569 0.000117744 14 1 0.000016195 0.000014420 -0.000087514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329054 RMS 0.000094114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435990 RMS 0.000091679 Search for a local minimum. Step number 3 out of a maximum of 74 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= -5.28D-05 DEPred=-4.41D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 6.3135D-01 3.7197D-01 Trust test= 1.20D+00 RLast= 1.24D-01 DXMaxT set to 3.75D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00346 0.00397 0.03329 0.03606 Eigenvalues --- 0.04763 0.04922 0.05358 0.05393 0.05494 Eigenvalues --- 0.05498 0.08625 0.08657 0.12398 0.12418 Eigenvalues --- 0.15659 0.16000 0.16000 0.16000 0.16067 Eigenvalues --- 0.16278 0.21927 0.22995 0.29204 0.29266 Eigenvalues --- 0.30767 0.33739 0.33757 0.33757 0.33762 Eigenvalues --- 0.34004 0.34012 0.34012 0.34139 0.34144 Eigenvalues --- 0.34561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.44124369D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23788 -0.23788 Iteration 1 RMS(Cart)= 0.01102647 RMS(Int)= 0.00005687 Iteration 2 RMS(Cart)= 0.00006418 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.13D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89803 -0.00020 -0.00036 -0.00036 -0.00072 2.89731 R2 2.07130 0.00002 0.00003 0.00005 0.00008 2.07138 R3 2.07080 0.00000 0.00016 -0.00027 -0.00011 2.07069 R4 2.07377 0.00003 0.00003 0.00010 0.00013 2.07389 R5 2.90765 -0.00044 -0.00086 -0.00071 -0.00157 2.90608 R6 2.07814 0.00003 0.00003 0.00011 0.00014 2.07828 R7 2.07570 0.00003 -0.00003 0.00007 0.00004 2.07573 R8 2.89803 -0.00020 -0.00036 -0.00036 -0.00072 2.89731 R9 2.07570 0.00003 -0.00003 0.00007 0.00004 2.07573 R10 2.07814 0.00003 0.00003 0.00011 0.00014 2.07828 R11 2.07377 0.00003 0.00003 0.00010 0.00013 2.07389 R12 2.07130 0.00002 0.00003 0.00005 0.00008 2.07138 R13 2.07080 0.00000 0.00016 -0.00027 -0.00011 2.07069 A1 1.93919 -0.00010 -0.00078 -0.00028 -0.00106 1.93812 A2 1.95476 -0.00019 0.00035 -0.00134 -0.00099 1.95377 A3 1.93697 0.00017 -0.00001 0.00134 0.00133 1.93830 A4 1.87356 0.00013 0.00019 0.00037 0.00055 1.87411 A5 1.87829 -0.00002 0.00019 -0.00013 0.00006 1.87835 A6 1.87765 0.00001 0.00009 0.00006 0.00015 1.87780 A7 1.99682 -0.00009 -0.00045 0.00059 0.00014 1.99696 A8 1.90945 0.00000 -0.00029 0.00047 0.00017 1.90962 A9 1.89999 0.00008 0.00068 -0.00067 0.00001 1.90000 A10 1.90357 0.00006 -0.00037 0.00093 0.00055 1.90412 A11 1.89794 -0.00006 -0.00004 -0.00147 -0.00150 1.89644 A12 1.85041 0.00001 0.00055 0.00010 0.00066 1.85107 A13 1.99682 -0.00009 -0.00045 0.00059 0.00014 1.99696 A14 1.89794 -0.00006 -0.00004 -0.00147 -0.00150 1.89644 A15 1.90357 0.00006 -0.00037 0.00093 0.00055 1.90412 A16 1.89999 0.00008 0.00068 -0.00067 0.00001 1.90000 A17 1.90945 0.00000 -0.00029 0.00047 0.00017 1.90962 A18 1.85041 0.00001 0.00055 0.00010 0.00066 1.85107 A19 1.93697 0.00017 -0.00001 0.00134 0.00133 1.93830 A20 1.93919 -0.00010 -0.00078 -0.00028 -0.00106 1.93812 A21 1.95476 -0.00019 0.00035 -0.00134 -0.00099 1.95377 A22 1.87829 -0.00002 0.00019 -0.00013 0.00006 1.87835 A23 1.87765 0.00001 0.00009 0.00006 0.00015 1.87780 A24 1.87356 0.00013 0.00019 0.00037 0.00055 1.87411 D1 3.10636 -0.00003 -0.00035 -0.00657 -0.00693 3.09943 D2 -1.03538 -0.00001 -0.00138 -0.00459 -0.00597 -1.04135 D3 0.97939 0.00005 -0.00051 -0.00458 -0.00509 0.97431 D4 -1.08167 -0.00005 -0.00041 -0.00721 -0.00762 -1.08929 D5 1.05977 -0.00003 -0.00145 -0.00522 -0.00667 1.05311 D6 3.07455 0.00003 -0.00057 -0.00521 -0.00578 3.06876 D7 1.01716 -0.00005 -0.00007 -0.00712 -0.00718 1.00997 D8 -3.12458 -0.00003 -0.00110 -0.00513 -0.00623 -3.13081 D9 -1.10981 0.00003 -0.00022 -0.00512 -0.00535 -1.11515 D10 1.15678 -0.00004 -0.01074 -0.00387 -0.01461 1.14217 D11 -2.99832 -0.00004 -0.01019 -0.00543 -0.01562 -3.01394 D12 -0.98785 -0.00003 -0.00975 -0.00561 -0.01536 -1.00321 D13 -0.98785 -0.00003 -0.00975 -0.00561 -0.01536 -1.00321 D14 1.14024 -0.00003 -0.00921 -0.00716 -0.01637 1.12387 D15 -3.13247 -0.00002 -0.00877 -0.00734 -0.01611 3.13460 D16 -2.99832 -0.00004 -0.01019 -0.00543 -0.01562 -3.01394 D17 -0.87023 -0.00004 -0.00964 -0.00699 -0.01663 -0.88686 D18 1.14024 -0.00003 -0.00921 -0.00716 -0.01637 1.12387 D19 1.01716 -0.00005 -0.00007 -0.00712 -0.00718 1.00997 D20 3.10636 -0.00003 -0.00035 -0.00657 -0.00693 3.09943 D21 -1.08167 -0.00005 -0.00041 -0.00721 -0.00762 -1.08929 D22 -1.10981 0.00003 -0.00022 -0.00512 -0.00535 -1.11515 D23 0.97939 0.00005 -0.00051 -0.00458 -0.00509 0.97431 D24 3.07455 0.00003 -0.00057 -0.00521 -0.00578 3.06876 D25 -3.12458 -0.00003 -0.00110 -0.00513 -0.00623 -3.13081 D26 -1.03538 -0.00001 -0.00138 -0.00459 -0.00597 -1.04135 D27 1.05977 -0.00003 -0.00145 -0.00522 -0.00667 1.05311 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.036964 0.001800 NO RMS Displacement 0.011027 0.001200 NO Predicted change in Energy=-4.544191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020343 0.015124 -0.006933 2 6 0 0.000584 -0.008926 1.525927 3 6 0 1.409154 0.008485 2.142819 4 6 0 2.197693 1.298009 1.885889 5 1 0 1.656547 2.173580 2.266609 6 1 0 3.173576 1.268566 2.384164 7 1 0 2.380365 1.460319 0.817724 8 1 0 1.319828 -0.143071 3.227071 9 1 0 1.979639 -0.850960 1.761487 10 1 0 -0.572274 0.846458 1.912792 11 1 0 -0.524462 -0.908709 1.874163 12 1 0 -1.046691 -0.041790 -0.387544 13 1 0 0.427211 0.931285 -0.408225 14 1 0 0.535638 -0.835058 -0.422247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533192 0.000000 3 C 2.581654 1.537832 0.000000 4 C 3.185633 2.581654 1.533192 0.000000 5 H 3.555262 2.837984 2.182696 1.097457 0.000000 6 H 4.182055 3.526533 2.181567 1.096126 1.770380 7 H 2.920967 2.885064 2.192476 1.095760 1.769723 8 H 3.504265 2.156917 1.098432 2.155488 2.530363 9 H 2.806660 2.163601 1.099779 2.163583 3.083403 10 H 2.163583 1.099779 2.163601 2.806660 2.618031 11 H 2.155488 1.098432 2.156917 3.504265 3.796225 12 H 1.096126 2.181567 3.526533 4.182055 4.388609 13 H 1.095760 2.192476 2.885064 2.920967 3.195200 14 H 1.097457 2.182696 2.837984 3.555262 4.187874 6 7 8 9 10 6 H 0.000000 7 H 1.766264 0.000000 8 H 2.477820 3.082297 0.000000 9 H 2.511095 2.528494 1.756244 0.000000 10 H 3.798916 3.208439 2.507300 3.068612 0.000000 11 H 4.321587 3.894404 2.412047 2.507300 1.756244 12 H 5.216325 3.931121 4.321587 3.798916 2.511095 13 H 3.931121 2.365933 3.894404 3.208439 2.528494 14 H 4.388609 3.195200 3.796225 2.618031 3.083403 11 12 13 14 11 H 0.000000 12 H 2.477820 0.000000 13 H 3.082297 1.766264 0.000000 14 H 2.530363 1.770380 1.769723 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.252392 -1.572693 -0.554712 2 6 0 -0.252392 -0.726313 0.619815 3 6 0 0.252392 0.726313 0.619815 4 6 0 -0.252392 1.572693 -0.554712 5 1 0 -1.349241 1.601287 -0.577413 6 1 0 0.104965 2.606049 -0.477496 7 1 0 0.088641 1.179641 -1.519023 8 1 0 -0.054027 1.204813 1.559867 9 1 0 1.352163 0.725086 0.623446 10 1 0 -1.352163 -0.725086 0.623446 11 1 0 0.054027 -1.204813 1.559867 12 1 0 -0.104965 -2.606049 -0.477496 13 1 0 -0.088641 -1.179641 -1.519023 14 1 0 1.349241 -1.601287 -0.577413 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3054400 4.6739892 4.0022649 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8603942286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.94D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/tmp/webmo-5066/200523/Gau-29251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000377 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=7922934. 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) = -158.456713317 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072643 0.000013814 -0.000030817 2 6 0.000038409 -0.000030434 -0.000012056 3 6 -0.000035325 0.000035711 0.000004866 4 6 0.000077523 -0.000005463 0.000019439 5 1 0.000009629 -0.000003837 -0.000013329 6 1 -0.000009603 0.000043979 0.000005015 7 1 -0.000005815 -0.000008897 -0.000012626 8 1 0.000008604 -0.000052168 0.000041855 9 1 -0.000006418 0.000045369 0.000011473 10 1 0.000015914 -0.000029118 -0.000033616 11 1 -0.000046674 -0.000012978 0.000046909 12 1 0.000021127 -0.000024258 -0.000031886 13 1 0.000007609 0.000011966 0.000008443 14 1 -0.000002338 0.000016314 -0.000003672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077523 RMS 0.000029562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065449 RMS 0.000026593 Search for a local minimum. Step number 4 out of a maximum of 74 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= -4.97D-06 DEPred=-4.54D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 6.3135D-01 1.6411D-01 Trust test= 1.09D+00 RLast= 5.47D-02 DXMaxT set to 3.75D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00181 0.00346 0.00408 0.03329 0.03694 Eigenvalues --- 0.04764 0.04980 0.05395 0.05398 0.05494 Eigenvalues --- 0.05514 0.08625 0.08654 0.12258 0.12418 Eigenvalues --- 0.15929 0.16000 0.16000 0.16000 0.16186 Eigenvalues --- 0.16367 0.21929 0.22907 0.29194 0.29266 Eigenvalues --- 0.32168 0.33754 0.33757 0.33757 0.33920 Eigenvalues --- 0.34012 0.34012 0.34078 0.34144 0.34153 Eigenvalues --- 0.34589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.13657084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03138 -0.02864 -0.00274 Iteration 1 RMS(Cart)= 0.00207918 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 3.05D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89731 0.00006 -0.00003 0.00016 0.00013 2.89745 R2 2.07138 -0.00001 0.00000 -0.00001 -0.00001 2.07137 R3 2.07069 0.00001 0.00000 0.00004 0.00004 2.07072 R4 2.07389 -0.00002 0.00000 -0.00004 -0.00004 2.07385 R5 2.90608 0.00007 -0.00006 0.00015 0.00009 2.90617 R6 2.07828 -0.00004 0.00000 -0.00012 -0.00011 2.07817 R7 2.07573 0.00005 0.00000 0.00014 0.00014 2.07588 R8 2.89731 0.00006 -0.00003 0.00016 0.00013 2.89745 R9 2.07573 0.00005 0.00000 0.00014 0.00014 2.07588 R10 2.07828 -0.00004 0.00000 -0.00012 -0.00011 2.07817 R11 2.07389 -0.00002 0.00000 -0.00004 -0.00004 2.07385 R12 2.07138 -0.00001 0.00000 -0.00001 -0.00001 2.07137 R13 2.07069 0.00001 0.00000 0.00004 0.00004 2.07072 A1 1.93812 0.00005 -0.00004 0.00030 0.00025 1.93838 A2 1.95377 -0.00003 -0.00003 -0.00019 -0.00022 1.95355 A3 1.93830 0.00001 0.00004 0.00004 0.00008 1.93838 A4 1.87411 0.00000 0.00002 0.00005 0.00007 1.87419 A5 1.87835 -0.00003 0.00000 -0.00014 -0.00014 1.87822 A6 1.87780 0.00000 0.00001 -0.00007 -0.00006 1.87773 A7 1.99696 0.00005 0.00000 0.00033 0.00033 1.99729 A8 1.90962 -0.00004 0.00000 -0.00048 -0.00048 1.90914 A9 1.90000 0.00001 0.00001 0.00042 0.00043 1.90043 A10 1.90412 0.00000 0.00001 -0.00017 -0.00016 1.90396 A11 1.89644 -0.00002 -0.00005 0.00008 0.00004 1.89648 A12 1.85107 0.00000 0.00003 -0.00022 -0.00019 1.85088 A13 1.99696 0.00005 0.00000 0.00033 0.00033 1.99729 A14 1.89644 -0.00002 -0.00005 0.00008 0.00004 1.89648 A15 1.90412 0.00000 0.00001 -0.00017 -0.00016 1.90396 A16 1.90000 0.00001 0.00001 0.00042 0.00043 1.90043 A17 1.90962 -0.00004 0.00000 -0.00048 -0.00048 1.90914 A18 1.85107 0.00000 0.00003 -0.00022 -0.00019 1.85088 A19 1.93830 0.00001 0.00004 0.00004 0.00008 1.93838 A20 1.93812 0.00005 -0.00004 0.00030 0.00025 1.93838 A21 1.95377 -0.00003 -0.00003 -0.00019 -0.00022 1.95355 A22 1.87835 -0.00003 0.00000 -0.00014 -0.00014 1.87822 A23 1.87780 0.00000 0.00001 -0.00007 -0.00006 1.87773 A24 1.87411 0.00000 0.00002 0.00005 0.00007 1.87419 D1 3.09943 0.00000 -0.00022 -0.00159 -0.00181 3.09763 D2 -1.04135 0.00000 -0.00020 -0.00195 -0.00215 -1.04350 D3 0.97431 -0.00002 -0.00017 -0.00224 -0.00240 0.97190 D4 -1.08929 0.00001 -0.00024 -0.00144 -0.00169 -1.09098 D5 1.05311 0.00001 -0.00023 -0.00180 -0.00203 1.05107 D6 3.06876 -0.00001 -0.00019 -0.00209 -0.00228 3.06648 D7 1.00997 0.00000 -0.00023 -0.00163 -0.00186 1.00812 D8 -3.13081 0.00000 -0.00021 -0.00199 -0.00220 -3.13301 D9 -1.11515 -0.00002 -0.00017 -0.00228 -0.00245 -1.11761 D10 1.14217 -0.00004 -0.00058 -0.00220 -0.00278 1.13939 D11 -3.01394 0.00000 -0.00061 -0.00136 -0.00197 -3.01591 D12 -1.00321 -0.00002 -0.00059 -0.00166 -0.00226 -1.00546 D13 -1.00321 -0.00002 -0.00059 -0.00166 -0.00226 -1.00546 D14 1.12387 0.00002 -0.00062 -0.00083 -0.00145 1.12242 D15 3.13460 0.00000 -0.00061 -0.00113 -0.00174 3.13286 D16 -3.01394 0.00000 -0.00061 -0.00136 -0.00197 -3.01591 D17 -0.88686 0.00004 -0.00063 -0.00053 -0.00116 -0.88802 D18 1.12387 0.00002 -0.00062 -0.00083 -0.00145 1.12242 D19 1.00997 0.00000 -0.00023 -0.00163 -0.00186 1.00812 D20 3.09943 0.00000 -0.00022 -0.00159 -0.00181 3.09763 D21 -1.08929 0.00001 -0.00024 -0.00144 -0.00169 -1.09098 D22 -1.11515 -0.00002 -0.00017 -0.00228 -0.00245 -1.11761 D23 0.97431 -0.00002 -0.00017 -0.00224 -0.00240 0.97190 D24 3.06876 -0.00001 -0.00019 -0.00209 -0.00228 3.06648 D25 -3.13081 0.00000 -0.00021 -0.00199 -0.00220 -3.13301 D26 -1.04135 0.00000 -0.00020 -0.00195 -0.00215 -1.04350 D27 1.05311 0.00001 -0.00023 -0.00180 -0.00203 1.05107 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.002079 0.001200 NO Predicted change in Energy=-2.694053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020609 0.016187 -0.006741 2 6 0 0.000462 -0.009545 1.526161 3 6 0 1.408907 0.008474 2.143445 4 6 0 2.198194 1.297350 1.885146 5 1 0 1.656517 2.173903 2.262779 6 1 0 3.173161 1.269115 2.385268 7 1 0 2.382739 1.457104 0.816897 8 1 0 1.319339 -0.142357 3.227854 9 1 0 1.979340 -0.851327 1.763016 10 1 0 -0.572935 0.845184 1.913500 11 1 0 -0.524206 -0.909823 1.873925 12 1 0 -1.046714 -0.043089 -0.387628 13 1 0 0.424580 0.934061 -0.406800 14 1 0 0.537688 -0.831927 -0.423124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533263 0.000000 3 C 2.582029 1.537882 0.000000 4 C 3.184918 2.582029 1.533263 0.000000 5 H 3.552353 2.837705 2.182804 1.097436 0.000000 6 H 4.182309 3.526905 2.181809 1.096121 1.770270 7 H 2.920737 2.886063 2.192397 1.095780 1.769682 8 H 3.504740 2.157043 1.098506 2.155924 2.531821 9 H 2.807921 2.163482 1.099718 2.163245 3.083179 10 H 2.163245 1.099718 2.163482 2.807921 2.618768 11 H 2.155924 1.098506 2.157043 3.504740 3.796857 12 H 1.096121 2.181809 3.526905 4.182309 4.387159 13 H 1.095780 2.192397 2.886063 2.920737 3.190851 14 H 1.097436 2.182804 2.837705 3.552353 4.183403 6 7 8 9 10 6 H 0.000000 7 H 1.766323 0.000000 8 H 2.477673 3.082500 0.000000 9 H 2.511709 2.527198 1.756129 0.000000 10 H 3.799411 3.211385 2.506684 3.068372 0.000000 11 H 4.322010 3.894866 2.412630 2.506684 1.756129 12 H 5.217105 3.932252 4.322010 3.799411 2.511709 13 H 3.932252 2.367572 3.894866 3.211385 2.527198 14 H 4.387159 3.190851 3.796857 2.618768 3.083179 11 12 13 14 11 H 0.000000 12 H 2.477673 0.000000 13 H 3.082500 1.766323 0.000000 14 H 2.531821 1.770270 1.769682 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251833 -1.572420 -0.555133 2 6 0 -0.251833 -0.726533 0.620319 3 6 0 0.251833 0.726533 0.620319 4 6 0 -0.251833 1.572420 -0.555133 5 1 0 -1.348657 1.598856 -0.580562 6 1 0 0.103148 2.606512 -0.476886 7 1 0 0.092315 1.180181 -1.518691 8 1 0 -0.055475 1.205039 1.560164 9 1 0 1.351542 0.725990 0.624855 10 1 0 -1.351542 -0.725990 0.624855 11 1 0 0.055475 -1.205039 1.560164 12 1 0 -0.103148 -2.606512 -0.476886 13 1 0 -0.092315 -1.180181 -1.518691 14 1 0 1.348657 -1.598856 -0.580562 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2985298 4.6755712 4.0017834 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8569485330 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.94D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/tmp/webmo-5066/200523/Gau-29251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000059 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. 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) = -158.456713661 A.U. after 6 cycles NFock= 6 Conv=0.36D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009440 -0.000010870 -0.000002915 2 6 0.000000275 0.000012367 0.000000738 3 6 0.000003936 -0.000005162 -0.000010556 4 6 0.000004903 0.000003106 0.000013493 5 1 -0.000002361 0.000011715 -0.000002527 6 1 -0.000011098 0.000011136 0.000001219 7 1 -0.000003898 -0.000006833 0.000002134 8 1 0.000000245 -0.000008352 -0.000005035 9 1 0.000010891 -0.000003280 0.000004106 10 1 -0.000011808 0.000001710 -0.000001967 11 1 -0.000000737 0.000007509 0.000006184 12 1 0.000012191 -0.000009266 -0.000003767 13 1 -0.000000494 -0.000000683 0.000008107 14 1 0.000007397 -0.000003098 -0.000009214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013493 RMS 0.000007155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015908 RMS 0.000005880 Search for a local minimum. Step number 5 out of a maximum of 74 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 5 DE= -3.44D-07 DEPred=-2.69D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.08D-02 DXMaxT set to 3.75D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00178 0.00346 0.00378 0.03327 0.03961 Eigenvalues --- 0.04763 0.04889 0.05393 0.05399 0.05492 Eigenvalues --- 0.05536 0.08628 0.08658 0.11976 0.12421 Eigenvalues --- 0.15569 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16285 0.21929 0.23369 0.29220 0.29266 Eigenvalues --- 0.31968 0.33744 0.33757 0.33757 0.33950 Eigenvalues --- 0.34012 0.34012 0.34113 0.34144 0.34527 Eigenvalues --- 0.35037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.87899705D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11269 -0.06970 -0.06636 0.02337 Iteration 1 RMS(Cart)= 0.00035680 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.49D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89745 0.00000 0.00002 -0.00001 0.00001 2.89746 R2 2.07137 -0.00001 0.00000 -0.00003 -0.00003 2.07134 R3 2.07072 0.00000 -0.00002 0.00002 0.00000 2.07073 R4 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 R5 2.90617 0.00001 0.00003 -0.00001 0.00001 2.90619 R6 2.07817 0.00001 -0.00001 0.00003 0.00002 2.07818 R7 2.07588 0.00000 0.00002 -0.00002 0.00000 2.07587 R8 2.89745 0.00000 0.00002 -0.00001 0.00001 2.89746 R9 2.07588 0.00000 0.00002 -0.00002 0.00000 2.07587 R10 2.07817 0.00001 -0.00001 0.00003 0.00002 2.07818 R11 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 R12 2.07137 -0.00001 0.00000 -0.00003 -0.00003 2.07134 R13 2.07072 0.00000 -0.00002 0.00002 0.00000 2.07073 A1 1.93838 0.00001 0.00006 0.00000 0.00006 1.93844 A2 1.95355 -0.00002 -0.00010 -0.00003 -0.00014 1.95342 A3 1.93838 0.00001 0.00007 0.00003 0.00009 1.93848 A4 1.87419 0.00000 0.00001 0.00001 0.00002 1.87421 A5 1.87822 -0.00001 -0.00003 0.00000 -0.00003 1.87818 A6 1.87773 0.00000 -0.00001 0.00000 -0.00001 1.87772 A7 1.99729 -0.00001 0.00009 -0.00012 -0.00003 1.99726 A8 1.90914 0.00000 -0.00002 -0.00001 -0.00003 1.90911 A9 1.90043 0.00001 -0.00002 0.00011 0.00009 1.90052 A10 1.90396 0.00001 0.00004 0.00003 0.00007 1.90404 A11 1.89648 0.00000 -0.00006 0.00003 -0.00003 1.89645 A12 1.85088 0.00000 -0.00005 -0.00003 -0.00008 1.85080 A13 1.99729 -0.00001 0.00009 -0.00012 -0.00003 1.99726 A14 1.89648 0.00000 -0.00006 0.00003 -0.00003 1.89645 A15 1.90396 0.00001 0.00004 0.00003 0.00007 1.90404 A16 1.90043 0.00001 -0.00002 0.00011 0.00009 1.90052 A17 1.90914 0.00000 -0.00002 -0.00001 -0.00003 1.90911 A18 1.85088 0.00000 -0.00005 -0.00003 -0.00008 1.85080 A19 1.93838 0.00001 0.00007 0.00003 0.00009 1.93848 A20 1.93838 0.00001 0.00006 0.00000 0.00006 1.93844 A21 1.95355 -0.00002 -0.00010 -0.00003 -0.00014 1.95342 A22 1.87822 -0.00001 -0.00003 0.00000 -0.00003 1.87818 A23 1.87773 0.00000 -0.00001 0.00000 -0.00001 1.87772 A24 1.87419 0.00000 0.00001 0.00001 0.00002 1.87421 D1 3.09763 0.00000 -0.00047 -0.00021 -0.00068 3.09695 D2 -1.04350 0.00000 -0.00036 -0.00027 -0.00063 -1.04413 D3 0.97190 0.00000 -0.00044 -0.00025 -0.00069 0.97122 D4 -1.09098 -0.00001 -0.00048 -0.00022 -0.00070 -1.09168 D5 1.05107 0.00000 -0.00037 -0.00028 -0.00065 1.05042 D6 3.06648 0.00000 -0.00045 -0.00026 -0.00071 3.06577 D7 1.00812 -0.00001 -0.00051 -0.00023 -0.00074 1.00738 D8 -3.13301 0.00000 -0.00041 -0.00028 -0.00069 -3.13371 D9 -1.11761 0.00000 -0.00048 -0.00027 -0.00075 -1.11836 D10 1.13939 0.00000 0.00011 0.00022 0.00033 1.13972 D11 -3.01591 0.00000 0.00011 0.00030 0.00041 -3.01550 D12 -1.00546 0.00000 0.00004 0.00030 0.00034 -1.00513 D13 -1.00546 0.00000 0.00004 0.00030 0.00034 -1.00513 D14 1.12242 0.00000 0.00004 0.00038 0.00042 1.12284 D15 3.13286 0.00000 -0.00003 0.00037 0.00035 3.13321 D16 -3.01591 0.00000 0.00011 0.00030 0.00041 -3.01550 D17 -0.88802 0.00000 0.00010 0.00039 0.00049 -0.88753 D18 1.12242 0.00000 0.00004 0.00038 0.00042 1.12284 D19 1.00812 -0.00001 -0.00051 -0.00023 -0.00074 1.00738 D20 3.09763 0.00000 -0.00047 -0.00021 -0.00068 3.09695 D21 -1.09098 -0.00001 -0.00048 -0.00022 -0.00070 -1.09168 D22 -1.11761 0.00000 -0.00048 -0.00027 -0.00075 -1.11836 D23 0.97190 0.00000 -0.00044 -0.00025 -0.00069 0.97122 D24 3.06648 0.00000 -0.00045 -0.00026 -0.00071 3.06577 D25 -3.13301 0.00000 -0.00041 -0.00028 -0.00069 -3.13371 D26 -1.04350 0.00000 -0.00036 -0.00027 -0.00063 -1.04413 D27 1.05107 0.00000 -0.00037 -0.00028 -0.00065 1.05042 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-2.326148D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.061 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9304 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0611 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3831 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6138 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4363 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3856 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.8865 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0891 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6601 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0476 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4363 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6601 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0891 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8865 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.3856 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0476 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0611 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.061 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9304 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6138 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5861 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.3831 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.481 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -59.7883 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.686 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -62.5085 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 60.2222 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 175.6965 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 57.7608 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -179.5085 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.0342 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 65.2823 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -172.7988 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -57.6089 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -57.6089 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 64.31 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 179.4999 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -172.7988 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -50.8799 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 64.31 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 57.7608 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 177.481 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -62.5085 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -64.0342 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 55.686 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 175.6965 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -179.5085 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -59.7883 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) 60.2222 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020609 0.016187 -0.006741 2 6 0 0.000462 -0.009545 1.526161 3 6 0 1.408907 0.008474 2.143445 4 6 0 2.198194 1.297350 1.885146 5 1 0 1.656517 2.173903 2.262779 6 1 0 3.173161 1.269115 2.385268 7 1 0 2.382739 1.457104 0.816897 8 1 0 1.319339 -0.142357 3.227854 9 1 0 1.979340 -0.851327 1.763016 10 1 0 -0.572935 0.845184 1.913500 11 1 0 -0.524206 -0.909823 1.873925 12 1 0 -1.046714 -0.043089 -0.387628 13 1 0 0.424580 0.934061 -0.406800 14 1 0 0.537688 -0.831927 -0.423124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533263 0.000000 3 C 2.582029 1.537882 0.000000 4 C 3.184918 2.582029 1.533263 0.000000 5 H 3.552353 2.837705 2.182804 1.097436 0.000000 6 H 4.182309 3.526905 2.181809 1.096121 1.770270 7 H 2.920737 2.886063 2.192397 1.095780 1.769682 8 H 3.504740 2.157043 1.098506 2.155924 2.531821 9 H 2.807921 2.163482 1.099718 2.163245 3.083179 10 H 2.163245 1.099718 2.163482 2.807921 2.618768 11 H 2.155924 1.098506 2.157043 3.504740 3.796857 12 H 1.096121 2.181809 3.526905 4.182309 4.387159 13 H 1.095780 2.192397 2.886063 2.920737 3.190851 14 H 1.097436 2.182804 2.837705 3.552353 4.183403 6 7 8 9 10 6 H 0.000000 7 H 1.766323 0.000000 8 H 2.477673 3.082500 0.000000 9 H 2.511709 2.527198 1.756129 0.000000 10 H 3.799411 3.211385 2.506684 3.068372 0.000000 11 H 4.322010 3.894866 2.412630 2.506684 1.756129 12 H 5.217105 3.932252 4.322010 3.799411 2.511709 13 H 3.932252 2.367572 3.894866 3.211385 2.527198 14 H 4.387159 3.190851 3.796857 2.618768 3.083179 11 12 13 14 11 H 0.000000 12 H 2.477673 0.000000 13 H 3.082500 1.766323 0.000000 14 H 2.531821 1.770270 1.769682 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251833 -1.572420 -0.555133 2 6 0 -0.251833 -0.726533 0.620319 3 6 0 0.251833 0.726533 0.620319 4 6 0 -0.251833 1.572420 -0.555133 5 1 0 -1.348657 1.598856 -0.580562 6 1 0 0.103148 2.606512 -0.476886 7 1 0 0.092315 1.180181 -1.518691 8 1 0 -0.055475 1.205039 1.560164 9 1 0 1.351542 0.725990 0.624855 10 1 0 -1.351542 -0.725990 0.624855 11 1 0 0.055475 -1.205039 1.560164 12 1 0 -0.103148 -2.606512 -0.476886 13 1 0 -0.092315 -1.180181 -1.518691 14 1 0 1.348657 -1.598856 -0.580562 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2985298 4.6755712 4.0017834 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17623 -10.17602 -10.16952 -10.16951 -0.78664 Alpha occ. eigenvalues -- -0.71436 -0.63568 -0.56201 -0.45076 -0.44828 Alpha occ. eigenvalues -- -0.41197 -0.37856 -0.37792 -0.35522 -0.32090 Alpha occ. eigenvalues -- -0.31810 -0.31761 Alpha virt. eigenvalues -- 0.09024 0.13121 0.13763 0.14826 0.16537 Alpha virt. eigenvalues -- 0.17187 0.18116 0.18756 0.20260 0.21760 Alpha virt. eigenvalues -- 0.23567 0.24572 0.28423 0.50386 0.52584 Alpha virt. eigenvalues -- 0.52723 0.53907 0.56690 0.62528 0.66117 Alpha virt. eigenvalues -- 0.66384 0.69105 0.72819 0.83100 0.85457 Alpha virt. eigenvalues -- 0.87046 0.88402 0.89250 0.90104 0.91572 Alpha virt. eigenvalues -- 0.95259 0.96900 0.97319 1.00295 1.01313 Alpha virt. eigenvalues -- 1.02533 1.27024 1.44625 1.45715 1.56655 Alpha virt. eigenvalues -- 1.60537 1.68552 1.71840 1.86196 1.92834 Alpha virt. eigenvalues -- 1.97558 1.97954 2.01123 2.10266 2.11793 Alpha virt. eigenvalues -- 2.27873 2.29346 2.30199 2.34604 2.39651 Alpha virt. eigenvalues -- 2.43473 2.60668 2.61342 2.70831 4.11987 Alpha virt. eigenvalues -- 4.24222 4.38973 4.50019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064181 0.379355 -0.047022 -0.004166 -0.000468 0.000069 2 C 0.379355 4.947925 0.390746 -0.047022 -0.004116 0.004426 3 C -0.047022 0.390746 4.947925 0.379355 -0.036249 -0.028415 4 C -0.004166 -0.047022 0.379355 5.064181 0.376926 0.373549 5 H -0.000468 -0.004116 -0.036249 0.376926 0.581314 -0.031364 6 H 0.000069 0.004426 -0.028415 0.373549 -0.031364 0.578136 7 H 0.003072 -0.004963 -0.034492 0.378809 -0.033067 -0.031484 8 H 0.005095 -0.035227 0.375336 -0.039787 -0.004158 -0.003452 9 H -0.006389 -0.040185 0.375483 -0.040893 0.005393 -0.002535 10 H -0.040893 0.375483 -0.040185 -0.006389 0.005476 -0.000017 11 H -0.039787 0.375336 -0.035227 0.005095 0.000004 -0.000166 12 H 0.373549 -0.028415 0.004426 0.000069 -0.000021 0.000000 13 H 0.378809 -0.034492 -0.004963 0.003072 0.000261 -0.000106 14 H 0.376926 -0.036249 -0.004116 -0.000468 0.000074 -0.000021 7 8 9 10 11 12 1 C 0.003072 0.005095 -0.006389 -0.040893 -0.039787 0.373549 2 C -0.004963 -0.035227 -0.040185 0.375483 0.375336 -0.028415 3 C -0.034492 0.375336 0.375483 -0.040185 -0.035227 0.004426 4 C 0.378809 -0.039787 -0.040893 -0.006389 0.005095 0.000069 5 H -0.033067 -0.004158 0.005393 0.005476 0.000004 -0.000021 6 H -0.031484 -0.003452 -0.002535 -0.000017 -0.000166 0.000000 7 H 0.574098 0.005207 -0.004503 -0.000154 -0.000018 -0.000106 8 H 0.005207 0.612538 -0.038425 -0.002954 -0.003805 -0.000166 9 H -0.004503 -0.038425 0.615129 0.006043 -0.002954 -0.000017 10 H -0.000154 -0.002954 0.006043 0.615129 -0.038425 -0.002535 11 H -0.000018 -0.003805 -0.002954 -0.038425 0.612538 -0.003452 12 H -0.000106 -0.000166 -0.000017 -0.002535 -0.003452 0.578136 13 H 0.002128 -0.000018 -0.000154 -0.004503 0.005207 -0.031484 14 H 0.000261 0.000004 0.005476 0.005393 -0.004158 -0.031364 13 14 1 C 0.378809 0.376926 2 C -0.034492 -0.036249 3 C -0.004963 -0.004116 4 C 0.003072 -0.000468 5 H 0.000261 0.000074 6 H -0.000106 -0.000021 7 H 0.002128 0.000261 8 H -0.000018 0.000004 9 H -0.000154 0.005476 10 H -0.004503 0.005393 11 H 0.005207 -0.004158 12 H -0.031484 -0.031364 13 H 0.574098 -0.033067 14 H -0.033067 0.581314 Mulliken charges: 1 1 C -0.442329 2 C -0.242601 3 C -0.242601 4 C -0.442329 5 H 0.139995 6 H 0.141380 7 H 0.145211 8 H 0.129813 9 H 0.128531 10 H 0.128531 11 H 0.129813 12 H 0.141380 13 H 0.145211 14 H 0.139995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015743 2 C 0.015743 3 C 0.015743 4 C -0.015743 Electronic spatial extent (au): = 384.3528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9849 YY= -28.3526 ZZ= -28.2797 XY= 0.0685 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2208 YY= -0.1469 ZZ= -0.0740 XY= 0.0685 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2245 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0692 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9900 XYZ= -0.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.5040 YYYY= -328.4991 ZZZZ= -123.0967 XXXY= 9.5686 XXXZ= 0.0000 YYYX= 14.0105 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.0898 XXZZ= -33.6999 YYZZ= -78.4632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5472 N-N= 1.318569485330D+02 E-N=-6.290781827195D+02 KE= 1.567962456128D+02 Symmetry A KE= 7.948823310079D+01 Symmetry B KE= 7.730801251204D+01 B after Tr= 0.006434 -0.010429 -0.000156 Rot= 0.999998 0.000641 0.001096 -0.001494 Ang= 0.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 H,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.53326251 B2=1.5378815 B3=1.53326251 B4=1.09743622 B5=1.09612076 B6=1.09577959 B7=1.09850612 B8=1.09971783 B9=1.09971783 B10=1.09850612 B11=1.09612076 B12=1.09577959 B13=1.09743622 A1=114.43626531 A2=114.43626531 A3=111.06111821 A4=111.06097196 A5=111.93037398 A6=108.66007183 A7=109.08908778 A8=109.38563626 A9=108.88654745 A10=111.06097196 A11=111.93037398 A12=111.06111821 D1=65.28230714 D2=57.76080511 D3=177.48099368 D4=-62.50851841 D5=-172.79879002 D6=-57.60888365 D7=122.73067901 D8=-121.79502045 D9=177.48099368 D10=-62.50851841 D11=57.76080511 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-31G(d)\C4H10\BESSELMAN\13-Oct-2013 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10 butane gauche\ \0,1\C,-0.0246377426,0.020637539,-0.0052028888\C,-0.0035669155,-0.0050 948863,1.5276988642\C,1.4048772946,0.0129249611,2.1449830066\C,2.19416 51206,1.3018005473,1.8866840077\H,1.6524877286,2.1783534562,2.26431724 77\H,3.169132141,1.273565688,2.3868068056\H,2.3787099716,1.4615546816, 0.8184355731\H,1.3153095305,-0.1379063869,3.2293921576\H,1.9753110123, -0.8468767505,1.764554706\H,-0.5769646306,0.8496346978,1.9150381213\H, -0.5282350863,-0.905372121,1.8754630054\H,-1.0507432824,-0.0386381715, -0.3860893841\H,0.4205506691,0.9385117225,-0.4052618403\H,0.5336586664 ,-0.8274761489,-0.4215855913\\Version=EM64L-G09RevD.01\State=1-A\HF=-1 58.4567137\RMSD=3.643e-09\RMSF=7.155e-06\Dipole=-0.0075898,-0.012988,0 .0176966\Quadrupole=0.0124506,0.0514014,-0.063852,-0.1248077,-0.062670 3,0.0245642\PG=C02 [X(C4H10)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 0 minutes 51.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:16:15 2013. 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: "/tmp/webmo-5066/200523/Gau-29251.chk" ------------------- C4H10 butane gauche ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0206085167,0.0161869768,-0.0067412104 C,0,0.0004623104,-0.0095454486,1.5261605427 C,0,1.4089065205,0.0084743988,2.143444685 C,0,2.1981943465,1.297349985,1.8851456861 H,0,1.6565169545,2.1739028939,2.2627789261 H,0,3.1731613669,1.2691151257,2.385268484 H,0,2.3827391975,1.4571041193,0.8168972516 H,0,1.3193387564,-0.1423569492,3.227853836 H,0,1.9793402382,-0.8513273128,1.7630163844 H,0,-0.5729354047,0.8451841355,1.9134997998 H,0,-0.5242058604,-0.9098226833,1.8739246838 H,0,-1.0467140566,-0.0430887338,-0.3876277057 H,0,0.424579895,0.9340611603,-0.4068001619 H,0,0.5376878923,-0.8319267112,-0.4231239129 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5379 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.0997 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0985 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5333 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0985 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0997 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0961 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.061 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.9304 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.0611 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.3831 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.6138 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.5861 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.4363 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 109.3856 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 108.8865 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.0891 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 108.6601 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.0476 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4363 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 108.6601 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.0891 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 108.8865 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.3856 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 106.0476 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.0611 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.061 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 111.9304 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.6138 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.5861 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 107.3831 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 177.481 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -59.7883 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) 55.686 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -62.5085 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) 60.2222 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 175.6965 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 57.7608 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) -179.5085 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -64.0342 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 65.2823 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -172.7988 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -57.6089 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -57.6089 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) 64.31 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) 179.4999 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -172.7988 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) -50.8799 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) 64.31 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 57.7608 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) 177.481 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) -62.5085 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -64.0342 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 55.686 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) 175.6965 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -179.5085 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) -59.7883 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) 60.2222 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 -0.020609 0.016187 -0.006741 2 6 0 0.000462 -0.009545 1.526161 3 6 0 1.408907 0.008474 2.143445 4 6 0 2.198194 1.297350 1.885146 5 1 0 1.656517 2.173903 2.262779 6 1 0 3.173161 1.269115 2.385268 7 1 0 2.382739 1.457104 0.816897 8 1 0 1.319339 -0.142357 3.227854 9 1 0 1.979340 -0.851327 1.763016 10 1 0 -0.572935 0.845184 1.913500 11 1 0 -0.524206 -0.909823 1.873925 12 1 0 -1.046714 -0.043089 -0.387628 13 1 0 0.424580 0.934061 -0.406800 14 1 0 0.537688 -0.831927 -0.423124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533263 0.000000 3 C 2.582029 1.537882 0.000000 4 C 3.184918 2.582029 1.533263 0.000000 5 H 3.552353 2.837705 2.182804 1.097436 0.000000 6 H 4.182309 3.526905 2.181809 1.096121 1.770270 7 H 2.920737 2.886063 2.192397 1.095780 1.769682 8 H 3.504740 2.157043 1.098506 2.155924 2.531821 9 H 2.807921 2.163482 1.099718 2.163245 3.083179 10 H 2.163245 1.099718 2.163482 2.807921 2.618768 11 H 2.155924 1.098506 2.157043 3.504740 3.796857 12 H 1.096121 2.181809 3.526905 4.182309 4.387159 13 H 1.095780 2.192397 2.886063 2.920737 3.190851 14 H 1.097436 2.182804 2.837705 3.552353 4.183403 6 7 8 9 10 6 H 0.000000 7 H 1.766323 0.000000 8 H 2.477673 3.082500 0.000000 9 H 2.511709 2.527198 1.756129 0.000000 10 H 3.799411 3.211385 2.506684 3.068372 0.000000 11 H 4.322010 3.894866 2.412630 2.506684 1.756129 12 H 5.217105 3.932252 4.322010 3.799411 2.511709 13 H 3.932252 2.367572 3.894866 3.211385 2.527198 14 H 4.387159 3.190851 3.796857 2.618768 3.083179 11 12 13 14 11 H 0.000000 12 H 2.477673 0.000000 13 H 3.082500 1.766323 0.000000 14 H 2.531821 1.770270 1.769682 0.000000 Stoichiometry C4H10 Framework group C2[X(C4H10)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.251833 -1.572420 -0.555133 2 6 0 -0.251833 -0.726533 0.620319 3 6 0 0.251833 0.726533 0.620319 4 6 0 -0.251833 1.572420 -0.555133 5 1 0 -1.348657 1.598856 -0.580562 6 1 0 0.103148 2.606512 -0.476886 7 1 0 0.092315 1.180181 -1.518691 8 1 0 -0.055475 1.205039 1.560164 9 1 0 1.351542 0.725990 0.624855 10 1 0 -1.351542 -0.725990 0.624855 11 1 0 0.055475 -1.205039 1.560164 12 1 0 -0.103148 -2.606512 -0.476886 13 1 0 -0.092315 -1.180181 -1.518691 14 1 0 1.348657 -1.598856 -0.580562 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2985298 4.6755712 4.0017834 Standard basis: 6-31G(d) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted cartesian basis functions of B symmetry. There are 40 symmetry adapted basis functions of A symmetry. There are 40 symmetry adapted basis functions of B symmetry. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.8569485330 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 80 RedAO= T EigKep= 3.94D-03 NBF= 40 40 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 40 40 Initial guess from the checkpoint file: "/tmp/webmo-5066/200523/Gau-29251.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=7922934. 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) = -158.456713661 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 80 NOA= 17 NOB= 17 NVA= 63 NVB= 63 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 symmetry-blocked form, NReq=7888252. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 4.46D-15 4.17D-09 XBig12= 2.49D+01 2.10D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.46D-15 4.17D-09 XBig12= 7.17D-01 2.12D-01. 24 vectors produced by pass 2 Test12= 4.46D-15 4.17D-09 XBig12= 8.83D-03 1.70D-02. 24 vectors produced by pass 3 Test12= 4.46D-15 4.17D-09 XBig12= 2.91D-05 9.80D-04. 24 vectors produced by pass 4 Test12= 4.46D-15 4.17D-09 XBig12= 4.08D-08 4.13D-05. 12 vectors produced by pass 5 Test12= 4.46D-15 4.17D-09 XBig12= 2.46D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 4.46D-15 4.17D-09 XBig12= 2.40D-14 2.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 43.76 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) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17623 -10.17602 -10.16952 -10.16951 -0.78664 Alpha occ. eigenvalues -- -0.71436 -0.63568 -0.56201 -0.45076 -0.44828 Alpha occ. eigenvalues -- -0.41197 -0.37856 -0.37792 -0.35522 -0.32090 Alpha occ. eigenvalues -- -0.31810 -0.31761 Alpha virt. eigenvalues -- 0.09024 0.13121 0.13763 0.14826 0.16537 Alpha virt. eigenvalues -- 0.17187 0.18116 0.18756 0.20260 0.21760 Alpha virt. eigenvalues -- 0.23567 0.24572 0.28423 0.50386 0.52584 Alpha virt. eigenvalues -- 0.52723 0.53907 0.56690 0.62528 0.66117 Alpha virt. eigenvalues -- 0.66384 0.69105 0.72819 0.83100 0.85457 Alpha virt. eigenvalues -- 0.87046 0.88402 0.89250 0.90104 0.91572 Alpha virt. eigenvalues -- 0.95259 0.96900 0.97319 1.00295 1.01313 Alpha virt. eigenvalues -- 1.02533 1.27024 1.44625 1.45715 1.56655 Alpha virt. eigenvalues -- 1.60537 1.68552 1.71840 1.86196 1.92834 Alpha virt. eigenvalues -- 1.97558 1.97954 2.01123 2.10266 2.11793 Alpha virt. eigenvalues -- 2.27873 2.29346 2.30199 2.34604 2.39651 Alpha virt. eigenvalues -- 2.43473 2.60668 2.61342 2.70831 4.11987 Alpha virt. eigenvalues -- 4.24222 4.38973 4.50019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064180 0.379355 -0.047022 -0.004166 -0.000468 0.000069 2 C 0.379355 4.947925 0.390746 -0.047022 -0.004116 0.004426 3 C -0.047022 0.390746 4.947925 0.379355 -0.036249 -0.028415 4 C -0.004166 -0.047022 0.379355 5.064180 0.376926 0.373549 5 H -0.000468 -0.004116 -0.036249 0.376926 0.581314 -0.031364 6 H 0.000069 0.004426 -0.028415 0.373549 -0.031364 0.578136 7 H 0.003072 -0.004963 -0.034492 0.378809 -0.033067 -0.031484 8 H 0.005095 -0.035227 0.375336 -0.039787 -0.004158 -0.003452 9 H -0.006389 -0.040185 0.375483 -0.040893 0.005393 -0.002535 10 H -0.040893 0.375483 -0.040185 -0.006389 0.005476 -0.000017 11 H -0.039787 0.375336 -0.035227 0.005095 0.000004 -0.000166 12 H 0.373549 -0.028415 0.004426 0.000069 -0.000021 0.000000 13 H 0.378809 -0.034492 -0.004963 0.003072 0.000261 -0.000106 14 H 0.376926 -0.036249 -0.004116 -0.000468 0.000074 -0.000021 7 8 9 10 11 12 1 C 0.003072 0.005095 -0.006389 -0.040893 -0.039787 0.373549 2 C -0.004963 -0.035227 -0.040185 0.375483 0.375336 -0.028415 3 C -0.034492 0.375336 0.375483 -0.040185 -0.035227 0.004426 4 C 0.378809 -0.039787 -0.040893 -0.006389 0.005095 0.000069 5 H -0.033067 -0.004158 0.005393 0.005476 0.000004 -0.000021 6 H -0.031484 -0.003452 -0.002535 -0.000017 -0.000166 0.000000 7 H 0.574098 0.005207 -0.004503 -0.000154 -0.000018 -0.000106 8 H 0.005207 0.612538 -0.038425 -0.002954 -0.003805 -0.000166 9 H -0.004503 -0.038425 0.615129 0.006043 -0.002954 -0.000017 10 H -0.000154 -0.002954 0.006043 0.615129 -0.038425 -0.002535 11 H -0.000018 -0.003805 -0.002954 -0.038425 0.612538 -0.003452 12 H -0.000106 -0.000166 -0.000017 -0.002535 -0.003452 0.578136 13 H 0.002128 -0.000018 -0.000154 -0.004503 0.005207 -0.031484 14 H 0.000261 0.000004 0.005476 0.005393 -0.004158 -0.031364 13 14 1 C 0.378809 0.376926 2 C -0.034492 -0.036249 3 C -0.004963 -0.004116 4 C 0.003072 -0.000468 5 H 0.000261 0.000074 6 H -0.000106 -0.000021 7 H 0.002128 0.000261 8 H -0.000018 0.000004 9 H -0.000154 0.005476 10 H -0.004503 0.005393 11 H 0.005207 -0.004158 12 H -0.031484 -0.031364 13 H 0.574098 -0.033067 14 H -0.033067 0.581314 Mulliken charges: 1 1 C -0.442329 2 C -0.242601 3 C -0.242601 4 C -0.442329 5 H 0.139995 6 H 0.141380 7 H 0.145211 8 H 0.129813 9 H 0.128531 10 H 0.128531 11 H 0.129813 12 H 0.141380 13 H 0.145211 14 H 0.139995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015743 2 C 0.015743 3 C 0.015743 4 C -0.015743 APT charges: 1 1 C 0.076275 2 C 0.143286 3 C 0.143286 4 C 0.076275 5 H -0.031720 6 H -0.035438 7 H -0.024090 8 H -0.067216 9 H -0.061095 10 H -0.061095 11 H -0.067216 12 H -0.035438 13 H -0.024090 14 H -0.031720 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014974 2 C 0.014974 3 C 0.014974 4 C -0.014974 Electronic spatial extent (au): = 384.3528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9849 YY= -28.3526 ZZ= -28.2797 XY= 0.0685 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2208 YY= -0.1469 ZZ= -0.0740 XY= 0.0685 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2245 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0692 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9900 XYZ= -0.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.5040 YYYY= -328.4992 ZZZZ= -123.0967 XXXY= 9.5686 XXXZ= 0.0000 YYYX= 14.0105 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.0898 XXZZ= -33.6999 YYZZ= -78.4632 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.5472 N-N= 1.318569485330D+02 E-N=-6.290781822726D+02 KE= 1.567962455036D+02 Symmetry A KE= 7.948823304787D+01 Symmetry B KE= 7.730801245574D+01 Exact polarizability: 41.136 -0.418 47.792 0.000 0.000 42.351 Approx polarizability: 57.209 0.043 56.754 0.000 0.000 55.848 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.5024 -12.1652 -0.0004 0.0004 0.0007 7.1866 Low frequencies --- 112.6911 216.8322 266.7511 Diagonal vibrational polarizability: 0.6786766 0.7860983 0.5436631 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 B A Frequencies -- 112.6785 216.7500 266.7485 Red. masses -- 1.4864 1.0510 1.4493 Frc consts -- 0.0111 0.0291 0.0608 IR Inten -- 0.0047 0.0500 0.0168 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.06 0.03 0.01 0.00 0.00 -0.13 0.04 2 6 0.05 -0.02 0.06 -0.03 -0.01 -0.01 -0.01 0.00 -0.05 3 6 -0.05 0.02 0.06 -0.03 -0.01 0.01 0.01 0.00 -0.05 4 6 0.07 -0.08 -0.06 0.03 0.01 0.00 0.00 0.13 0.04 5 1 0.07 -0.28 -0.33 0.03 0.37 0.20 0.00 -0.12 -0.14 6 1 -0.14 -0.01 0.03 0.38 -0.10 -0.19 -0.25 0.19 0.33 7 1 0.39 -0.01 0.03 -0.28 -0.22 -0.01 0.25 0.41 0.01 8 1 -0.23 0.04 0.00 -0.03 0.00 0.01 0.04 -0.06 -0.01 9 1 -0.05 0.10 0.22 -0.03 -0.05 0.02 0.01 -0.01 -0.07 10 1 0.05 -0.10 0.22 -0.03 -0.05 -0.02 -0.01 0.01 -0.07 11 1 0.23 -0.04 0.00 -0.03 0.00 -0.01 -0.04 0.06 -0.01 12 1 0.14 0.01 0.03 0.38 -0.10 0.19 0.25 -0.19 0.33 13 1 -0.39 0.01 0.03 -0.28 -0.22 0.01 -0.25 -0.41 0.01 14 1 -0.07 0.28 -0.33 0.03 0.37 -0.20 0.00 0.12 -0.14 4 5 6 A B B Frequencies -- 323.9420 433.2070 756.1778 Red. masses -- 1.7095 1.9576 1.1629 Frc consts -- 0.1057 0.2165 0.3918 IR Inten -- 0.0354 0.4523 4.0114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.02 0.02 0.09 0.05 0.00 -0.01 -0.04 2 6 0.12 -0.05 0.01 -0.05 -0.11 0.13 -0.05 0.04 -0.04 3 6 -0.12 0.05 0.01 -0.05 -0.11 -0.13 -0.05 0.04 0.04 4 6 0.02 0.12 -0.02 0.02 0.09 -0.05 0.00 -0.01 0.04 5 1 0.03 0.39 -0.02 0.03 0.21 -0.13 0.01 0.00 -0.21 6 1 0.28 0.03 -0.03 0.12 0.04 0.24 0.04 -0.01 -0.12 7 1 -0.07 0.02 -0.01 0.07 0.31 -0.12 0.20 -0.23 0.20 8 1 -0.35 -0.03 -0.02 0.19 0.00 -0.11 0.36 0.02 0.18 9 1 -0.12 0.22 0.21 -0.05 -0.26 -0.30 -0.04 -0.18 -0.33 10 1 0.12 -0.22 0.21 -0.05 -0.26 0.30 -0.04 -0.18 0.33 11 1 0.35 0.03 -0.02 0.19 0.00 0.11 0.36 0.02 -0.18 12 1 -0.28 -0.03 -0.03 0.12 0.04 -0.24 0.04 -0.01 0.12 13 1 0.07 -0.02 -0.01 0.07 0.31 0.12 0.20 -0.23 -0.20 14 1 -0.03 -0.39 -0.02 0.03 0.21 0.13 0.01 0.00 0.21 7 8 9 A A B Frequencies -- 799.6957 840.6832 972.6212 Red. masses -- 1.4986 1.6289 2.1829 Frc consts -- 0.5647 0.6783 1.2167 IR Inten -- 1.4834 0.1215 1.9311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 0.04 0.02 0.07 0.06 0.04 -0.13 -0.11 2 6 0.00 0.08 -0.09 0.10 0.08 -0.05 -0.06 0.10 0.10 3 6 0.00 -0.08 -0.09 -0.10 -0.08 -0.05 -0.06 0.10 -0.10 4 6 0.04 -0.07 0.04 -0.02 -0.07 0.06 0.04 -0.13 0.11 5 1 0.03 -0.10 0.30 -0.01 0.21 -0.24 0.05 0.01 0.16 6 1 -0.02 -0.07 0.23 0.25 -0.19 0.26 0.15 -0.19 0.39 7 1 -0.16 0.15 -0.12 0.20 -0.03 0.12 0.05 0.07 0.03 8 1 -0.36 -0.12 -0.18 0.12 -0.12 0.05 -0.02 0.34 -0.21 9 1 -0.01 -0.02 0.29 -0.10 -0.03 -0.32 -0.06 0.13 -0.13 10 1 0.01 0.02 0.29 0.10 0.03 -0.32 -0.06 0.13 0.13 11 1 0.36 0.12 -0.18 -0.12 0.12 0.05 -0.02 0.34 0.21 12 1 0.02 0.07 0.23 -0.25 0.19 0.26 0.15 -0.19 -0.39 13 1 0.16 -0.15 -0.12 -0.20 0.03 0.12 0.05 0.07 -0.03 14 1 -0.03 0.10 0.30 0.01 -0.21 -0.24 0.05 0.01 -0.16 10 11 12 B A A Frequencies -- 979.8504 1003.4133 1093.9758 Red. masses -- 1.1577 1.3858 2.0905 Frc consts -- 0.6549 0.8221 1.4741 IR Inten -- 1.7373 0.3086 0.0233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.00 -0.03 -0.03 0.09 0.05 -0.07 -0.07 2 6 0.04 -0.02 0.00 0.01 -0.02 -0.09 0.00 0.18 0.07 3 6 0.04 -0.02 0.00 -0.01 0.02 -0.09 0.00 -0.18 0.07 4 6 -0.07 -0.02 0.00 0.03 0.03 0.09 -0.05 0.07 -0.07 5 1 -0.05 0.26 -0.31 0.03 -0.19 -0.01 -0.05 0.05 -0.16 6 1 0.21 -0.12 0.13 -0.08 0.09 -0.33 -0.04 0.07 -0.17 7 1 0.17 0.00 0.07 0.09 -0.33 0.26 -0.03 -0.01 -0.04 8 1 -0.08 -0.17 0.04 -0.09 -0.35 0.07 -0.04 -0.41 0.18 9 1 0.04 0.42 -0.08 -0.01 0.05 -0.01 -0.01 -0.37 0.22 10 1 0.04 0.42 0.08 0.01 -0.05 -0.01 0.01 0.37 0.22 11 1 -0.08 -0.17 -0.04 0.09 0.35 0.07 0.04 0.41 0.18 12 1 0.21 -0.12 -0.13 0.08 -0.09 -0.33 0.04 -0.07 -0.17 13 1 0.17 0.00 -0.07 -0.09 0.33 0.26 0.03 0.01 -0.04 14 1 -0.05 0.26 0.31 -0.03 0.19 -0.01 0.05 -0.05 -0.16 13 14 15 B A B Frequencies -- 1166.0628 1209.5001 1305.1395 Red. masses -- 1.8218 1.8394 1.2282 Frc consts -- 1.4594 1.5854 1.2326 IR Inten -- 2.8016 0.0512 0.6286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.09 -0.10 -0.02 -0.02 0.07 -0.01 0.03 2 6 0.01 0.04 -0.15 0.16 0.01 0.02 -0.06 -0.01 -0.02 3 6 0.01 0.04 0.15 -0.16 -0.01 0.02 -0.06 -0.01 0.02 4 6 -0.03 -0.07 -0.09 0.10 0.02 -0.02 0.07 -0.01 -0.03 5 1 -0.02 0.21 0.04 0.08 -0.23 0.31 0.06 -0.10 0.20 6 1 0.06 -0.13 0.31 -0.20 0.12 -0.05 -0.13 0.06 0.01 7 1 -0.07 0.33 -0.26 -0.20 0.01 -0.12 -0.15 0.04 -0.13 8 1 0.20 0.13 0.16 0.20 0.08 0.09 0.05 -0.23 0.17 9 1 0.01 -0.19 0.00 -0.16 -0.23 -0.25 -0.06 0.41 -0.35 10 1 0.01 -0.19 0.00 0.16 0.23 -0.25 -0.06 0.41 0.35 11 1 0.20 0.13 -0.16 -0.20 -0.08 0.09 0.05 -0.23 -0.17 12 1 0.06 -0.13 -0.31 0.20 -0.12 -0.05 -0.13 0.06 -0.01 13 1 -0.07 0.33 0.26 0.20 -0.01 -0.12 -0.15 0.04 0.13 14 1 -0.02 0.21 -0.04 -0.08 0.23 0.31 0.06 -0.10 -0.20 16 17 18 A B A Frequencies -- 1328.6278 1391.4365 1397.9628 Red. masses -- 1.1654 1.3057 1.4728 Frc consts -- 1.2121 1.4895 1.6959 IR Inten -- 0.1789 6.1822 1.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.04 -0.01 0.00 0.04 -0.02 -0.04 0.00 2 6 0.02 0.05 -0.02 0.00 0.09 0.07 -0.02 0.13 0.04 3 6 -0.02 -0.05 -0.02 0.00 0.09 -0.07 0.02 -0.13 0.04 4 6 -0.02 0.04 0.04 -0.01 0.00 -0.04 0.02 0.04 0.00 5 1 -0.02 -0.04 -0.12 -0.01 -0.06 0.17 0.02 -0.11 -0.03 6 1 0.02 0.03 -0.11 0.09 -0.07 0.21 -0.03 0.06 -0.09 7 1 0.05 -0.14 0.14 0.10 -0.09 0.04 -0.10 -0.04 -0.01 8 1 -0.05 0.48 -0.30 -0.05 -0.52 0.22 -0.02 0.14 -0.11 9 1 -0.02 -0.28 0.12 0.00 -0.22 0.10 0.02 0.60 -0.22 10 1 0.02 0.28 0.12 0.00 -0.22 -0.10 -0.02 -0.60 -0.22 11 1 0.05 -0.48 -0.30 -0.05 -0.52 -0.22 0.02 -0.14 -0.11 12 1 -0.02 -0.03 -0.11 0.09 -0.07 -0.21 0.03 -0.06 -0.09 13 1 -0.05 0.14 0.14 0.10 -0.09 -0.04 0.10 0.04 -0.01 14 1 0.02 0.04 -0.12 -0.01 -0.06 -0.17 -0.02 0.11 -0.03 19 20 21 B A B Frequencies -- 1442.2119 1443.2660 1513.9995 Red. masses -- 1.2974 1.2234 1.0639 Frc consts -- 1.5900 1.5014 1.4368 IR Inten -- 5.7742 1.7354 0.2049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.07 -0.04 0.06 0.07 0.02 0.00 0.01 2 6 0.00 -0.04 -0.04 0.00 -0.01 0.00 -0.03 -0.01 0.04 3 6 0.00 -0.04 0.04 0.00 0.01 0.00 -0.03 -0.01 -0.04 4 6 -0.03 0.06 -0.07 0.04 -0.06 0.07 0.02 0.00 -0.01 5 1 -0.04 -0.24 0.27 0.04 0.27 -0.32 0.01 0.07 -0.12 6 1 0.18 -0.05 0.33 -0.24 0.08 -0.31 -0.14 0.03 0.18 7 1 0.15 -0.32 0.16 -0.21 0.28 -0.16 -0.16 -0.18 0.01 8 1 0.01 0.22 -0.09 -0.04 0.00 -0.02 0.41 0.03 0.10 9 1 0.00 0.09 -0.06 -0.01 -0.04 -0.04 -0.01 0.18 0.39 10 1 0.00 0.09 0.06 0.01 0.04 -0.04 -0.01 0.18 -0.39 11 1 0.01 0.22 0.09 0.04 0.00 -0.02 0.41 0.03 -0.10 12 1 0.18 -0.05 -0.33 0.24 -0.08 -0.31 -0.14 0.03 -0.18 13 1 0.15 -0.32 -0.16 0.21 -0.28 -0.16 -0.16 -0.18 -0.01 14 1 -0.04 -0.24 -0.27 -0.04 -0.27 -0.32 0.01 0.07 0.12 22 23 24 A B A Frequencies -- 1517.0573 1528.1541 1536.6239 Red. masses -- 1.0652 1.0416 1.0687 Frc consts -- 1.4443 1.4332 1.4868 IR Inten -- 0.0521 6.9592 3.6208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.02 0.02 -0.02 -0.01 0.02 -0.02 2 6 0.03 0.00 -0.04 -0.02 0.00 0.01 0.02 0.03 -0.03 3 6 -0.03 0.00 -0.04 -0.02 0.00 -0.01 -0.02 -0.03 -0.03 4 6 0.00 0.01 0.02 -0.02 0.02 0.02 0.01 -0.02 -0.02 5 1 0.00 -0.23 -0.21 -0.02 -0.40 -0.06 0.01 0.36 0.15 6 1 0.18 -0.06 0.02 0.41 -0.12 -0.16 -0.34 0.10 0.06 7 1 -0.21 0.05 -0.08 -0.05 0.24 -0.10 0.15 -0.16 0.10 8 1 0.38 0.02 0.10 0.17 -0.01 0.07 0.27 0.06 0.02 9 1 -0.02 0.13 0.37 -0.02 0.09 0.12 -0.01 0.14 0.26 10 1 0.02 -0.13 0.37 -0.02 0.09 -0.12 0.01 -0.14 0.26 11 1 -0.38 -0.02 0.10 0.17 -0.01 -0.07 -0.27 -0.06 0.02 12 1 -0.18 0.06 0.02 0.41 -0.12 0.16 0.34 -0.10 0.06 13 1 0.21 -0.05 -0.08 -0.05 0.24 0.10 -0.15 0.16 0.10 14 1 0.00 0.23 -0.21 -0.02 -0.40 0.06 -0.01 -0.36 0.15 25 26 27 B A B Frequencies -- 1537.0622 1542.6133 3024.3576 Red. masses -- 1.0586 1.0534 1.0599 Frc consts -- 1.4735 1.4769 5.7120 IR Inten -- 7.4216 0.8853 29.6046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.03 0.02 0.01 0.00 0.00 0.00 2 6 -0.02 -0.02 0.02 0.02 0.02 -0.01 -0.03 -0.02 0.04 3 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.03 -0.02 -0.04 4 6 -0.02 -0.02 -0.02 -0.03 -0.02 0.01 0.00 0.00 0.00 5 1 -0.02 0.17 0.37 -0.02 -0.03 0.26 -0.06 0.00 0.00 6 1 -0.05 0.02 -0.24 0.17 -0.05 -0.37 -0.01 -0.02 0.00 7 1 0.42 0.16 0.07 0.34 0.35 -0.01 0.02 -0.02 -0.04 8 1 0.18 0.03 0.03 0.10 0.03 0.01 -0.16 0.22 0.44 9 1 -0.02 0.12 0.14 -0.02 0.06 0.06 0.48 -0.01 -0.01 10 1 -0.02 0.12 -0.14 0.02 -0.06 0.06 0.48 -0.01 0.01 11 1 0.18 0.03 -0.03 -0.10 -0.03 0.01 -0.16 0.22 -0.44 12 1 -0.05 0.02 0.24 -0.17 0.05 -0.37 -0.01 -0.02 0.00 13 1 0.42 0.16 -0.07 -0.34 -0.35 -0.01 0.02 -0.02 0.04 14 1 -0.02 0.17 -0.37 0.02 0.03 0.26 -0.06 0.00 0.00 28 29 30 A B A Frequencies -- 3024.8918 3043.3171 3045.5444 Red. masses -- 1.0663 1.0374 1.0392 Frc consts -- 5.7485 5.6611 5.6790 IR Inten -- 19.5489 22.8901 28.7975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.02 -0.02 -0.02 2 6 0.05 0.01 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.05 -0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.02 0.02 -0.02 5 1 -0.02 0.00 0.00 0.48 -0.01 0.00 0.50 -0.01 0.00 6 1 -0.02 -0.06 -0.01 -0.13 -0.35 -0.04 -0.13 -0.35 -0.03 7 1 -0.01 0.01 0.02 -0.12 0.13 0.30 -0.10 0.12 0.27 8 1 -0.08 0.11 0.21 -0.03 0.04 0.08 -0.03 0.04 0.08 9 1 0.65 -0.01 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.00 10 1 -0.65 0.01 -0.01 -0.02 0.00 0.00 0.06 0.00 0.00 11 1 0.08 -0.11 0.21 -0.03 0.04 -0.08 0.03 -0.04 0.08 12 1 0.02 0.06 -0.01 -0.13 -0.35 0.04 0.13 0.35 -0.03 13 1 0.01 -0.01 0.02 -0.12 0.13 -0.30 0.10 -0.12 0.27 14 1 0.02 0.00 0.00 0.48 -0.01 0.00 -0.50 0.01 0.00 31 32 33 A B A Frequencies -- 3058.0087 3062.0189 3106.2915 Red. masses -- 1.0938 1.1025 1.1014 Frc consts -- 6.0266 6.0906 6.2617 IR Inten -- 28.9190 38.3289 1.3860 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.03 0.01 2 6 -0.03 0.02 -0.05 0.05 -0.02 0.03 0.01 0.00 0.00 3 6 0.03 -0.02 -0.05 0.05 -0.02 -0.03 -0.01 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.05 -0.03 0.01 5 1 -0.02 0.00 0.00 0.08 0.00 0.00 0.47 -0.01 0.01 6 1 0.01 0.04 0.00 0.02 0.07 0.01 0.16 0.48 0.04 7 1 0.05 -0.06 -0.14 0.06 -0.07 -0.16 0.03 -0.06 -0.12 8 1 -0.18 0.28 0.55 -0.12 0.20 0.39 0.01 -0.01 -0.02 9 1 -0.23 0.00 -0.01 -0.49 0.00 0.00 0.08 0.00 0.00 10 1 0.23 0.00 -0.01 -0.49 0.00 0.00 -0.08 0.00 0.00 11 1 0.18 -0.28 0.55 -0.12 0.20 -0.39 -0.01 0.01 -0.02 12 1 -0.01 -0.04 0.00 0.02 0.07 -0.01 -0.16 -0.48 0.04 13 1 -0.05 0.06 -0.14 0.06 -0.07 0.16 -0.03 0.06 -0.12 14 1 0.02 0.00 0.00 0.08 0.00 0.00 -0.47 0.01 0.01 34 35 36 B B A Frequencies -- 3107.6514 3113.5067 3120.0977 Red. masses -- 1.1014 1.1022 1.1009 Frc consts -- 6.2671 6.2953 6.3146 IR Inten -- 94.0420 57.6460 43.8141 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.02 0.05 -0.04 -0.02 0.04 -0.04 2 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 3 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 4 6 0.06 0.03 -0.01 -0.02 0.05 0.04 0.02 -0.04 -0.04 5 1 -0.48 0.02 -0.01 0.15 0.01 0.01 -0.16 -0.01 -0.01 6 1 -0.14 -0.44 -0.04 -0.13 -0.34 -0.02 0.11 0.30 0.02 7 1 -0.03 0.06 0.12 0.18 -0.20 -0.50 -0.19 0.22 0.52 8 1 -0.02 0.03 0.05 0.03 -0.05 -0.10 -0.03 0.05 0.10 9 1 -0.15 0.00 0.00 0.07 0.00 0.00 -0.04 0.00 0.00 10 1 -0.15 0.00 0.00 0.07 0.00 0.00 0.04 0.00 0.00 11 1 -0.02 0.03 -0.05 0.03 -0.05 0.10 0.03 -0.05 0.10 12 1 -0.14 -0.44 0.04 -0.13 -0.34 0.02 -0.11 -0.30 0.02 13 1 -0.03 0.06 -0.12 0.18 -0.20 0.50 0.19 -0.22 0.52 14 1 -0.48 0.02 0.01 0.15 0.01 -0.01 0.16 0.01 -0.01 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 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 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 58.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 135.70983 385.99374 450.98423 X -0.07787 0.00000 0.99696 Y 0.99696 0.00000 0.07787 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.63823 0.22439 0.19206 Rotational constants (GHZ): 13.29853 4.67557 4.00178 Zero-point vibrational energy 349101.1 (Joules/Mol) 83.43717 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 162.12 311.85 383.79 466.08 623.29 (Kelvin) 1087.97 1150.58 1209.55 1399.38 1409.78 1443.69 1573.99 1677.70 1740.20 1877.80 1911.60 2001.96 2011.35 2075.02 2076.54 2178.30 2182.70 2198.67 2210.86 2211.49 2219.47 4351.37 4352.14 4378.65 4381.85 4399.79 4405.56 4469.26 4471.21 4479.64 4489.12 Zero-point correction= 0.132966 (Hartree/Particle) Thermal correction to Energy= 0.138667 Thermal correction to Enthalpy= 0.139612 Thermal correction to Gibbs Free Energy= 0.105584 Sum of electronic and zero-point Energies= -158.323748 Sum of electronic and thermal Energies= -158.318046 Sum of electronic and thermal Enthalpies= -158.317102 Sum of electronic and thermal Free Energies= -158.351130 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.015 19.418 71.617 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.098 Rotational 0.889 2.981 23.295 Vibrational 85.238 13.456 10.224 Vibration 1 0.607 1.939 3.222 Vibration 2 0.646 1.816 1.986 Vibration 3 0.672 1.734 1.617 Vibration 4 0.708 1.628 1.290 Vibration 5 0.794 1.398 0.848 Q Log10(Q) Ln(Q) Total Bot 0.272145D-48 -48.565200 -111.825505 Total V=0 0.393183D+13 12.594594 29.000125 Vib (Bot) 0.568633D-60 -60.245168 -138.719626 Vib (Bot) 1 0.181662D+01 0.259264 0.596977 Vib (Bot) 2 0.913824D+00 -0.039137 -0.090117 Vib (Bot) 3 0.725703D+00 -0.139241 -0.320614 Vib (Bot) 4 0.578924D+00 -0.237379 -0.546585 Vib (Bot) 5 0.401198D+00 -0.396641 -0.913299 Vib (V=0) 0.821535D+01 0.914626 2.106004 Vib (V=0) 1 0.238417D+01 0.377338 0.868852 Vib (V=0) 2 0.154167D+01 0.187991 0.432866 Vib (V=0) 3 0.138127D+01 0.140280 0.323007 Vib (V=0) 4 0.126495D+01 0.102074 0.235035 Vib (V=0) 5 0.114106D+01 0.057309 0.131959 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173970D+08 7.240475 16.671811 Rotational 0.275101D+05 4.439493 10.222310 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009431 -0.000010862 -0.000002913 2 6 0.000000283 0.000012382 0.000000723 3 6 0.000003942 -0.000005151 -0.000010575 4 6 0.000004898 0.000003104 0.000013483 5 1 -0.000002360 0.000011714 -0.000002526 6 1 -0.000011097 0.000011135 0.000001221 7 1 -0.000003899 -0.000006835 0.000002144 8 1 0.000000242 -0.000008355 -0.000005022 9 1 0.000010890 -0.000003281 0.000004109 10 1 -0.000011809 0.000001708 -0.000001965 11 1 -0.000000743 0.000007498 0.000006190 12 1 0.000012189 -0.000009267 -0.000003766 13 1 -0.000000499 -0.000000691 0.000008111 14 1 0.000007395 -0.000003098 -0.000009213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013483 RMS 0.000007155 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015908 RMS 0.000005879 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 --- 0.00174 0.00227 0.00338 0.03357 0.03828 Eigenvalues --- 0.04026 0.04179 0.04692 0.04771 0.04794 Eigenvalues --- 0.04903 0.07276 0.07542 0.10266 0.11312 Eigenvalues --- 0.12479 0.12636 0.13703 0.14737 0.16011 Eigenvalues --- 0.16394 0.21767 0.22134 0.28150 0.29249 Eigenvalues --- 0.30885 0.32510 0.32571 0.33350 0.33453 Eigenvalues --- 0.33523 0.33678 0.33697 0.34193 0.34620 Eigenvalues --- 0.34769 Angle between quadratic step and forces= 71.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036939 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89745 0.00000 0.00000 0.00001 0.00001 2.89746 R2 2.07137 -0.00001 0.00000 -0.00002 -0.00002 2.07134 R3 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 R4 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 R5 2.90617 0.00001 0.00000 0.00002 0.00002 2.90620 R6 2.07817 0.00001 0.00000 0.00002 0.00002 2.07819 R7 2.07588 0.00000 0.00000 -0.00001 -0.00001 2.07586 R8 2.89745 0.00000 0.00000 0.00001 0.00001 2.89746 R9 2.07588 0.00000 0.00000 -0.00001 -0.00001 2.07586 R10 2.07817 0.00001 0.00000 0.00002 0.00002 2.07819 R11 2.07385 0.00001 0.00000 0.00002 0.00002 2.07387 R12 2.07137 -0.00001 0.00000 -0.00002 -0.00002 2.07134 R13 2.07072 0.00000 0.00000 0.00000 0.00000 2.07072 A1 1.93838 0.00001 0.00000 0.00007 0.00007 1.93845 A2 1.95355 -0.00002 0.00000 -0.00014 -0.00014 1.95341 A3 1.93838 0.00001 0.00000 0.00009 0.00009 1.93847 A4 1.87419 0.00000 0.00000 0.00002 0.00002 1.87421 A5 1.87822 -0.00001 0.00000 -0.00003 -0.00003 1.87819 A6 1.87773 0.00000 0.00000 -0.00001 -0.00001 1.87772 A7 1.99729 -0.00001 0.00000 -0.00006 -0.00006 1.99723 A8 1.90914 0.00000 0.00000 -0.00002 -0.00002 1.90912 A9 1.90043 0.00001 0.00000 0.00009 0.00009 1.90052 A10 1.90396 0.00001 0.00000 0.00006 0.00006 1.90403 A11 1.89648 0.00000 0.00000 0.00000 0.00000 1.89647 A12 1.85088 0.00000 0.00000 -0.00007 -0.00007 1.85081 A13 1.99729 -0.00001 0.00000 -0.00006 -0.00006 1.99723 A14 1.89648 0.00000 0.00000 0.00000 0.00000 1.89647 A15 1.90396 0.00001 0.00000 0.00006 0.00006 1.90403 A16 1.90043 0.00001 0.00000 0.00009 0.00009 1.90052 A17 1.90914 0.00000 0.00000 -0.00002 -0.00002 1.90912 A18 1.85088 0.00000 0.00000 -0.00007 -0.00007 1.85081 A19 1.93838 0.00001 0.00000 0.00009 0.00009 1.93847 A20 1.93838 0.00001 0.00000 0.00007 0.00007 1.93845 A21 1.95355 -0.00002 0.00000 -0.00014 -0.00014 1.95341 A22 1.87822 -0.00001 0.00000 -0.00003 -0.00003 1.87819 A23 1.87773 0.00000 0.00000 -0.00001 -0.00001 1.87772 A24 1.87419 0.00000 0.00000 0.00002 0.00002 1.87421 D1 3.09763 0.00000 0.00000 -0.00070 -0.00070 3.09692 D2 -1.04350 0.00000 0.00000 -0.00068 -0.00068 -1.04418 D3 0.97190 0.00000 0.00000 -0.00073 -0.00073 0.97118 D4 -1.09098 -0.00001 0.00000 -0.00073 -0.00073 -1.09170 D5 1.05107 0.00000 0.00000 -0.00070 -0.00070 1.05037 D6 3.06648 0.00000 0.00000 -0.00075 -0.00075 3.06573 D7 1.00812 -0.00001 0.00000 -0.00077 -0.00077 1.00734 D8 -3.13301 0.00000 0.00000 -0.00075 -0.00075 -3.13376 D9 -1.11761 0.00000 0.00000 -0.00080 -0.00080 -1.11841 D10 1.13939 0.00000 0.00000 0.00038 0.00038 1.13977 D11 -3.01591 0.00000 0.00000 0.00046 0.00046 -3.01545 D12 -1.00546 0.00000 0.00000 0.00040 0.00040 -1.00506 D13 -1.00546 0.00000 0.00000 0.00040 0.00040 -1.00506 D14 1.12242 0.00000 0.00000 0.00048 0.00048 1.12290 D15 3.13286 0.00000 0.00000 0.00042 0.00042 3.13328 D16 -3.01591 0.00000 0.00000 0.00046 0.00046 -3.01545 D17 -0.88802 0.00000 0.00000 0.00053 0.00053 -0.88749 D18 1.12242 0.00000 0.00000 0.00048 0.00048 1.12290 D19 1.00812 -0.00001 0.00000 -0.00077 -0.00077 1.00734 D20 3.09763 0.00000 0.00000 -0.00070 -0.00070 3.09692 D21 -1.09098 -0.00001 0.00000 -0.00073 -0.00073 -1.09170 D22 -1.11761 0.00000 0.00000 -0.00080 -0.00080 -1.11841 D23 0.97190 0.00000 0.00000 -0.00073 -0.00073 0.97118 D24 3.06648 0.00000 0.00000 -0.00075 -0.00075 3.06573 D25 -3.13301 0.00000 0.00000 -0.00075 -0.00075 -3.13376 D26 -1.04350 0.00000 0.00000 -0.00068 -0.00068 -1.04418 D27 1.05107 0.00000 0.00000 -0.00070 -0.00070 1.05037 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-2.506866D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5333 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5379 -DE/DX = 0.0 ! ! R6 R(2,10) 1.0997 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0985 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5333 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0985 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0997 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0974 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0961 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.061 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.9304 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.0611 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.3831 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.6138 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.5861 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.4363 -DE/DX = 0.0 ! ! A8 A(1,2,10) 109.3856 -DE/DX = 0.0 ! ! A9 A(1,2,11) 108.8865 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.0891 -DE/DX = 0.0 ! ! A11 A(3,2,11) 108.6601 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.0476 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.4363 -DE/DX = 0.0 ! ! A14 A(2,3,8) 108.6601 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.0891 -DE/DX = 0.0 ! ! A16 A(4,3,8) 108.8865 -DE/DX = 0.0 ! ! A17 A(4,3,9) 109.3856 -DE/DX = 0.0 ! ! A18 A(8,3,9) 106.0476 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.0611 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.061 -DE/DX = 0.0 ! ! A21 A(3,4,7) 111.9304 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.6138 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.5861 -DE/DX = 0.0 ! ! A24 A(6,4,7) 107.3831 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 177.481 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -59.7883 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) 55.686 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -62.5085 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) 60.2222 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 175.6965 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 57.7608 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) -179.5085 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -64.0342 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 65.2823 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -172.7988 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -57.6089 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -57.6089 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) 64.31 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 179.4999 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -172.7988 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -50.8799 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) 64.31 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 57.7608 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) 177.481 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) -62.5085 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -64.0342 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 55.686 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 175.6965 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -179.5085 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) -59.7883 -DE/DX = 0.0 ! ! 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851,0.00009655,0.00044190,0.00143096,-0.00487622,0.00981144,0.00402038 ,-0.00738111,0.00872693,0.00427915,-0.05366587,0.08150741,0.09188168\\ 0.00000943,0.00001086,0.00000291,-0.00000028,-0.00001238,-0.00000072,- 0.00000394,0.00000515,0.00001058,-0.00000490,-0.00000310,-0.00001348,0 .00000236,-0.00001171,0.00000253,0.00001110,-0.00001114,-0.00000122,0. 00000390,0.00000683,-0.00000214,-0.00000024,0.00000835,0.00000502,-0.0 0001089,0.00000328,-0.00000411,0.00001181,-0.00000171,0.00000197,0.000 00074,-0.00000750,-0.00000619,-0.00001219,0.00000927,0.00000377,0.0000 0050,0.00000069,-0.00000811,-0.00000740,0.00000310,0.00000921\\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 4.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 17:16:32 2013.