Entering Link 1 = C:\G09W\l1.exe PID= 936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\module 3\week 4\butadiene\butadiene_631_opti misation.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.8926 -0.25135 0. H 1.94256 -0.02065 0. C 0.52416 -1.51881 0. H -0.50519 -1.82246 0. H 1.24966 -2.30897 0. C 0. 0.92731 0. C -1.31988 0.91622 0. H -1.89117 0.00771 0. H -1.88381 1.82874 0. H 0.50667 1.87543 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 estimate D2E/DX2 ! ! R2 R(1,3) 1.3199 estimate D2E/DX2 ! ! R3 R(1,6) 1.4785 estimate D2E/DX2 ! ! R4 R(3,4) 1.0732 estimate D2E/DX2 ! ! R5 R(3,5) 1.0727 estimate D2E/DX2 ! ! R6 R(6,7) 1.3199 estimate D2E/DX2 ! ! R7 R(6,10) 1.075 estimate D2E/DX2 ! ! R8 R(7,8) 1.0732 estimate D2E/DX2 ! ! R9 R(7,9) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.6011 estimate D2E/DX2 ! ! A2 A(2,1,6) 114.7441 estimate D2E/DX2 ! ! A3 A(3,1,6) 126.6548 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.6441 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.234 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.1219 estimate D2E/DX2 ! ! A7 A(1,6,7) 126.655 estimate D2E/DX2 ! ! A8 A(1,6,10) 114.7434 estimate D2E/DX2 ! ! A9 A(7,6,10) 118.6016 estimate D2E/DX2 ! ! A10 A(6,7,8) 122.6442 estimate D2E/DX2 ! ! A11 A(6,7,9) 121.234 estimate D2E/DX2 ! ! A12 A(8,7,9) 116.1218 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 0.0 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,6,10) 180.0 estimate D2E/DX2 ! ! D9 D(1,6,7,8) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,9) 180.0 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 180.0 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892598 -0.251351 0.000000 2 1 0 1.942557 -0.020648 0.000000 3 6 0 0.524159 -1.518812 0.000000 4 1 0 -0.505192 -1.822458 0.000000 5 1 0 1.249664 -2.308972 0.000000 6 6 0 0.000000 0.927312 0.000000 7 6 0 -1.319878 0.916218 0.000000 8 1 0 -1.891170 0.007709 0.000000 9 1 0 -1.883806 1.828740 0.000000 10 1 0 0.506672 1.875427 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075006 0.000000 3 C 1.319926 2.063092 0.000000 4 H 2.102901 3.039407 1.073203 0.000000 5 H 2.088373 2.390926 1.072712 1.821048 0.000000 6 C 1.478505 2.161517 2.501653 2.795792 3.469178 7 C 2.501653 3.394289 3.054479 2.857282 4.123639 8 H 2.795796 3.833832 2.857286 2.295745 3.902800 9 H 3.469178 4.249858 4.123639 3.902797 5.190308 10 H 2.161510 2.378417 3.394284 3.833826 4.249851 6 7 8 9 10 6 C 0.000000 7 C 1.319925 0.000000 8 H 2.102901 1.073202 0.000000 9 H 2.088372 1.072712 1.821046 0.000000 10 H 1.075006 2.063096 3.039411 2.390934 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.927313 0.000000 2 1 0 -0.506661 1.875433 0.000000 3 6 0 1.319879 0.916216 0.000000 4 1 0 1.891167 0.007703 0.000000 5 1 0 1.883809 1.828736 0.000000 6 6 0 -0.892598 -0.251351 0.000000 7 6 0 -0.524162 -1.518811 0.000000 8 1 0 0.505187 -1.822462 0.000000 9 1 0 -1.249668 -2.308970 0.000000 10 1 0 -1.942554 -0.020636 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8603651 5.7314553 4.5409003 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4959746315 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 68 22 NBsUse= 90 1.00D-06 NBFU= 68 22 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9422646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.993920711 A.U. after 11 cycles Convg = 0.7180D-08 -V/T = 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18759 -10.18730 -10.17708 -10.17707 -0.80235 Alpha occ. eigenvalues -- -0.72995 -0.61824 -0.52860 -0.49076 -0.43914 Alpha occ. eigenvalues -- -0.41802 -0.36146 -0.34438 -0.31956 -0.23086 Alpha virt. eigenvalues -- -0.02635 0.09830 0.10581 0.11872 0.15682 Alpha virt. eigenvalues -- 0.19828 0.20534 0.21416 0.31158 0.34049 Alpha virt. eigenvalues -- 0.43678 0.45789 0.52535 0.53307 0.58423 Alpha virt. eigenvalues -- 0.59476 0.62512 0.64360 0.68852 0.69432 Alpha virt. eigenvalues -- 0.69860 0.81965 0.84635 0.86410 0.88141 Alpha virt. eigenvalues -- 0.92812 0.95694 0.97746 1.04583 1.08122 Alpha virt. eigenvalues -- 1.18761 1.23046 1.31477 1.35219 1.42042 Alpha virt. eigenvalues -- 1.46782 1.48548 1.51308 1.74804 1.85031 Alpha virt. eigenvalues -- 1.91762 1.92467 1.96155 1.97143 2.03833 Alpha virt. eigenvalues -- 2.08959 2.09761 2.12965 2.22447 2.29587 Alpha virt. eigenvalues -- 2.39764 2.39877 2.41886 2.44704 2.50738 Alpha virt. eigenvalues -- 2.52672 2.53495 2.62210 2.68375 2.72172 Alpha virt. eigenvalues -- 2.73459 2.83603 2.92518 2.97233 3.17770 Alpha virt. eigenvalues -- 3.26295 3.31597 3.40691 3.52519 3.59482 Alpha virt. eigenvalues -- 3.85372 4.12571 4.24759 4.37108 4.66486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.711713 0.377001 0.660425 -0.030281 -0.019452 0.439416 2 H 0.377001 0.646554 -0.058526 0.006752 -0.010180 -0.042988 3 C 0.660425 -0.058526 4.932566 0.378818 0.375166 -0.043792 4 H -0.030281 0.006752 0.378818 0.602901 -0.047029 -0.014743 5 H -0.019452 -0.010180 0.375166 -0.047029 0.596761 0.005110 6 C 0.439416 -0.042988 -0.043792 -0.014743 0.005110 4.711670 7 C -0.043790 0.006945 -0.021806 0.005239 0.000093 0.660427 8 H -0.014743 0.000048 0.005239 0.003088 -0.000126 -0.030282 9 H 0.005109 -0.000194 0.000093 -0.000126 0.000001 -0.019447 10 H -0.042992 -0.007758 0.006946 0.000048 -0.000194 0.376999 7 8 9 10 1 C -0.043790 -0.014743 0.005109 -0.042992 2 H 0.006945 0.000048 -0.000194 -0.007758 3 C -0.021806 0.005239 0.000093 0.006946 4 H 0.005239 0.003088 -0.000126 0.000048 5 H 0.000093 -0.000126 0.000001 -0.000194 6 C 0.660427 -0.030282 -0.019447 0.376999 7 C 4.932604 0.378816 0.375167 -0.058531 8 H 0.378816 0.602889 -0.047026 0.006752 9 H 0.375167 -0.047026 0.596750 -0.010180 10 H -0.058531 0.006752 -0.010180 0.646566 Mulliken atomic charges: 1 1 C -0.042406 2 H 0.082346 3 C -0.235129 4 H 0.095332 5 H 0.099851 6 C -0.042369 7 C -0.235166 8 H 0.095344 9 H 0.099852 10 H 0.082344 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039940 3 C -0.039946 6 C 0.039974 7 C -0.039969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 303.4220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0670 Y= 0.0508 Z= 0.0000 Tot= 0.0841 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5969 YY= -22.6854 ZZ= -27.6421 XY= -0.1572 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7112 YY= 1.6228 ZZ= -3.3340 XY= -0.1572 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2265 YYY= 0.1485 ZZZ= 0.0000 XYY= -0.0926 XXY= 0.0931 XXZ= 0.0000 XZZ= -0.1455 YZZ= 0.1103 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -159.9364 YYYY= -204.9229 ZZZZ= -28.4156 XXXY= -41.4165 XXXZ= 0.0000 YYYX= -38.4633 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.5913 XXZZ= -35.3769 YYZZ= -44.8642 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.8457 N-N= 1.054959746315D+02 E-N=-5.716490330755D+02 KE= 1.546258494524D+02 Symmetry A' KE= 1.503835272471D+02 Symmetry A" KE= 4.242322205347D+00 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 -0.004937222 0.021300307 0.000000000 2 1 0.009651932 0.001834485 0.000000000 3 6 -0.002153735 -0.013155680 0.000000000 4 1 -0.009250107 -0.002584571 0.000000000 5 1 0.006171188 -0.006745195 0.000000000 6 6 0.019166612 -0.010548505 0.000000000 7 6 -0.013177382 0.001531248 0.000000000 8 1 -0.005036548 -0.008196426 0.000000000 9 1 -0.004818933 0.007769530 0.000000000 10 1 0.004384196 0.008794808 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021300307 RMS 0.007864402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023041132 RMS 0.006999153 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01050 0.02135 0.02135 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34741 0.36604 0.36605 0.36828 0.36828 Eigenvalues --- 0.36889 0.36889 0.61950 0.61950 RFO step: Lambda=-3.21924460D-03 EMin= 1.05028230D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02391044 RMS(Int)= 0.00004200 Iteration 2 RMS(Cart)= 0.00014752 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.88D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03147 0.00982 0.00000 0.02660 0.02660 2.05807 R2 2.49430 0.02304 0.00000 0.03700 0.03700 2.53130 R3 2.79397 -0.00083 0.00000 -0.00237 -0.00237 2.79160 R4 2.02806 0.00960 0.00000 0.02583 0.02583 2.05389 R5 2.02713 0.00914 0.00000 0.02457 0.02457 2.05171 R6 2.49430 0.02303 0.00000 0.03699 0.03699 2.53129 R7 2.03147 0.00982 0.00000 0.02660 0.02660 2.05806 R8 2.02806 0.00963 0.00000 0.02591 0.02591 2.05397 R9 2.02713 0.00914 0.00000 0.02456 0.02456 2.05170 A1 2.06998 -0.00115 0.00000 -0.00559 -0.00559 2.06439 A2 2.00266 -0.00059 0.00000 -0.00220 -0.00220 2.00046 A3 2.21054 0.00174 0.00000 0.00779 0.00779 2.21833 A4 2.14054 -0.00019 0.00000 -0.00114 -0.00114 2.13940 A5 2.11593 0.00010 0.00000 0.00061 0.00061 2.11654 A6 2.02671 0.00009 0.00000 0.00053 0.00053 2.02724 A7 2.21055 0.00176 0.00000 0.00789 0.00789 2.21843 A8 2.00265 -0.00059 0.00000 -0.00216 -0.00216 2.00049 A9 2.06999 -0.00117 0.00000 -0.00572 -0.00572 2.06427 A10 2.14055 -0.00016 0.00000 -0.00096 -0.00096 2.13959 A11 2.11593 0.00010 0.00000 0.00063 0.00063 2.11656 A12 2.02671 0.00005 0.00000 0.00033 0.00033 2.02703 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023041 0.000450 NO RMS Force 0.006999 0.000300 NO Maximum Displacement 0.055841 0.001800 NO RMS Displacement 0.023991 0.001200 NO Predicted change in Energy=-1.620734D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.895580 -0.248359 0.000000 2 1 0 1.958764 -0.012265 0.000000 3 6 0 0.531740 -1.537505 0.000000 4 1 0 -0.508647 -1.851970 0.000000 5 1 0 1.271784 -2.331933 0.000000 6 6 0 0.003704 0.929279 0.000000 7 6 0 -1.335794 0.928544 0.000000 8 1 0 -1.920720 0.012442 0.000000 9 1 0 -1.899867 1.856223 0.000000 10 1 0 0.519059 1.888709 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089082 0.000000 3 C 1.339506 2.088720 0.000000 4 H 2.131530 3.077764 1.086874 0.000000 5 H 2.117264 2.419256 1.085716 1.843990 0.000000 6 C 1.477252 2.169968 2.522666 2.828047 3.499075 7 C 2.522723 3.426256 3.093394 2.900937 4.174946 8 H 2.828350 3.879562 2.901189 2.338800 3.960830 9 H 3.499113 4.287223 4.174938 3.960580 5.253572 10 H 2.169984 2.384628 3.426238 3.879287 4.287238 6 7 8 9 10 6 C 0.000000 7 C 1.339498 0.000000 8 H 2.131665 1.086913 0.000000 9 H 2.117265 1.085710 1.843899 0.000000 10 H 1.089081 2.088635 3.077807 2.419144 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.896909 0.244287 0.000000 2 1 0 -1.959072 0.003644 0.000000 3 6 0 -0.538591 1.534979 0.000000 4 1 0 0.500441 1.853895 0.000000 5 1 0 -1.282028 2.326231 0.000000 6 6 0 0.000000 -0.929522 0.000000 7 6 0 1.339483 -0.923053 0.000000 8 1 0 1.920482 -0.004456 0.000000 9 1 0 1.907522 -1.848309 0.000000 10 1 0 -0.511243 -1.891150 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4241189 5.6129515 4.4476912 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.3827165736 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 68 22 NBsUse= 90 1.00D-06 NBFU= 68 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9422646. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -155.995462892 A.U. after 13 cycles Convg = 0.3573D-08 -V/T = 2.0104 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 -0.002630127 0.002477239 0.000000000 2 1 0.000009390 -0.000604818 0.000000000 3 6 0.000515109 -0.000261053 0.000000000 4 1 0.000145840 0.000422577 0.000000000 5 1 0.000008251 0.000566027 0.000000000 6 6 0.001680216 -0.003167204 0.000000000 7 6 -0.000219450 0.000503050 0.000000000 8 1 0.000518841 0.000029065 0.000000000 9 1 0.000550796 -0.000132562 0.000000000 10 1 -0.000578868 0.000167680 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003167204 RMS 0.000972688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003250869 RMS 0.000679582 Search for a local minimum. Step number 2 out of a maximum of 43 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= -1.54D-03 DEPred=-1.62D-03 R= 9.52D-01 SS= 1.41D+00 RLast= 8.31D-02 DXNew= 5.0454D-01 2.4926D-01 Trust test= 9.52D-01 RLast= 8.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01050 0.02132 0.02132 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.15910 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.21890 0.22000 Eigenvalues --- 0.33344 0.36605 0.36666 0.36828 0.36856 Eigenvalues --- 0.36889 0.38655 0.61950 0.64181 RFO step: Lambda=-4.54466772D-05 EMin= 1.05028230D-02 Quartic linear search produced a step of -0.02696. Iteration 1 RMS(Cart)= 0.00272489 RMS(Int)= 0.00000345 Iteration 2 RMS(Cart)= 0.00000391 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.36D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05807 -0.00012 -0.00072 0.00073 0.00001 2.05808 R2 2.53130 -0.00087 -0.00100 0.00012 -0.00088 2.53042 R3 2.79160 -0.00325 0.00006 -0.00920 -0.00913 2.78247 R4 2.05389 -0.00026 -0.00070 0.00035 -0.00035 2.05355 R5 2.05171 -0.00041 -0.00066 -0.00011 -0.00077 2.05094 R6 2.53129 -0.00086 -0.00100 0.00014 -0.00086 2.53043 R7 2.05806 -0.00012 -0.00072 0.00073 0.00001 2.05807 R8 2.05397 -0.00031 -0.00070 0.00021 -0.00049 2.05348 R9 2.05170 -0.00040 -0.00066 -0.00007 -0.00073 2.05096 A1 2.06439 -0.00078 0.00015 -0.00470 -0.00455 2.05984 A2 2.00046 0.00045 0.00006 0.00293 0.00299 2.00345 A3 2.21833 0.00033 -0.00021 0.00177 0.00156 2.21989 A4 2.13940 -0.00024 0.00003 -0.00150 -0.00147 2.13793 A5 2.11654 -0.00027 -0.00002 -0.00163 -0.00165 2.11489 A6 2.02724 0.00051 -0.00001 0.00313 0.00312 2.03036 A7 2.21843 0.00030 -0.00021 0.00161 0.00140 2.21983 A8 2.00049 0.00045 0.00006 0.00290 0.00296 2.00345 A9 2.06427 -0.00075 0.00015 -0.00452 -0.00436 2.05990 A10 2.13959 -0.00029 0.00003 -0.00181 -0.00178 2.13781 A11 2.11656 -0.00028 -0.00002 -0.00166 -0.00167 2.11489 A12 2.02703 0.00057 -0.00001 0.00346 0.00345 2.03049 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003251 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.007365 0.001800 NO RMS Displacement 0.002727 0.001200 NO Predicted change in Energy=-2.390417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892944 -0.247244 0.000000 2 1 0 1.956846 -0.014380 0.000000 3 6 0 0.531180 -1.536493 0.000000 4 1 0 -0.509018 -1.850950 0.000000 5 1 0 1.273454 -2.328279 0.000000 6 6 0 0.004044 0.926585 0.000000 7 6 0 -1.334999 0.927794 0.000000 8 1 0 -1.919484 0.011717 0.000000 9 1 0 -1.895970 1.856899 0.000000 10 1 0 0.516606 1.887516 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089088 0.000000 3 C 1.339043 2.085509 0.000000 4 H 2.130111 3.074650 1.086691 0.000000 5 H 2.115537 2.412706 1.085309 1.845278 0.000000 6 C 1.472419 2.167683 2.518854 2.824524 3.493643 7 C 2.518817 3.424023 3.091170 2.898907 4.172054 8 H 2.824325 3.876418 2.898743 2.336438 3.958590 9 H 3.493631 4.283209 4.172070 3.958760 5.249853 10 H 2.167678 2.385686 3.424039 3.876601 4.283193 6 7 8 9 10 6 C 0.000000 7 C 1.339043 0.000000 8 H 2.130011 1.086656 0.000000 9 H 2.115547 1.085322 1.845332 0.000000 10 H 1.089086 2.085547 3.074599 2.412770 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.927016 0.000000 2 1 0 -0.507691 1.890532 0.000000 3 6 0 1.339032 0.921531 0.000000 4 1 0 1.919062 0.002585 0.000000 5 1 0 1.904637 1.847806 0.000000 6 6 0 -0.894826 -0.242302 0.000000 7 6 0 -0.539512 -1.533344 0.000000 8 1 0 0.499108 -1.852859 0.000000 9 1 0 -1.285746 -2.321416 0.000000 10 1 0 -1.957533 -0.004055 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4847110 5.6248686 4.4577849 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4896047284 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 68 22 NBsUse= 90 1.00D-06 NBFU= 68 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9422646. SCF Done: E(RB3LYP) = -155.995492592 A.U. after 12 cycles Convg = 0.6927D-08 -V/T = 2.0103 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 -0.000460633 0.000870614 0.000000000 2 1 -0.000002819 -0.000247399 0.000000000 3 6 0.000044684 -0.000573443 0.000000000 4 1 0.000115765 0.000150230 0.000000000 5 1 -0.000032143 0.000217189 0.000000000 6 6 0.000708844 -0.000709398 0.000000000 7 6 -0.000453037 0.000260372 0.000000000 8 1 0.000110413 0.000065810 0.000000000 9 1 0.000203403 -0.000103903 0.000000000 10 1 -0.000234478 0.000069926 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870614 RMS 0.000308419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000534918 RMS 0.000166369 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.97D-05 DEPred=-2.39D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 1.34D-02 DXNew= 5.0454D-01 4.0337D-02 Trust test= 1.24D+00 RLast= 1.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01050 0.02128 0.02129 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12642 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.21225 0.22004 Eigenvalues --- 0.33071 0.36605 0.36698 0.36843 0.36878 Eigenvalues --- 0.36906 0.37095 0.61950 0.66028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.20557890D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30131 -0.30131 Iteration 1 RMS(Cart)= 0.00197355 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.93D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05808 -0.00005 0.00000 -0.00008 -0.00007 2.05801 R2 2.53042 0.00015 -0.00026 0.00072 0.00046 2.53088 R3 2.78247 -0.00053 -0.00275 0.00032 -0.00244 2.78003 R4 2.05355 -0.00016 -0.00010 -0.00036 -0.00047 2.05308 R5 2.05094 -0.00018 -0.00023 -0.00032 -0.00056 2.05038 R6 2.53043 0.00015 -0.00026 0.00071 0.00045 2.53088 R7 2.05807 -0.00005 0.00000 -0.00006 -0.00006 2.05802 R8 2.05348 -0.00011 -0.00015 -0.00014 -0.00029 2.05319 R9 2.05096 -0.00020 -0.00022 -0.00040 -0.00062 2.05034 A1 2.05984 -0.00035 -0.00137 -0.00145 -0.00282 2.05702 A2 2.00345 0.00014 0.00090 0.00056 0.00146 2.00492 A3 2.21989 0.00021 0.00047 0.00089 0.00136 2.22125 A4 2.13793 -0.00005 -0.00044 -0.00007 -0.00051 2.13742 A5 2.11489 -0.00011 -0.00050 -0.00048 -0.00098 2.11391 A6 2.03036 0.00017 0.00094 0.00055 0.00149 2.03185 A7 2.21983 0.00024 0.00042 0.00111 0.00154 2.22137 A8 2.00345 0.00013 0.00089 0.00059 0.00148 2.00493 A9 2.05990 -0.00038 -0.00131 -0.00171 -0.00302 2.05688 A10 2.13781 -0.00001 -0.00054 0.00039 -0.00015 2.13766 A11 2.11489 -0.00011 -0.00050 -0.00047 -0.00097 2.11392 A12 2.03049 0.00012 0.00104 0.00008 0.00112 2.03161 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.004550 0.001800 NO RMS Displacement 0.001973 0.001200 NO Predicted change in Energy=-2.781479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891898 -0.247314 0.000000 2 1 0 1.956090 -0.015959 0.000000 3 6 0 0.531895 -1.537308 0.000000 4 1 0 -0.507783 -1.852632 0.000000 5 1 0 1.275861 -2.327100 0.000000 6 6 0 0.003712 0.925437 0.000000 7 6 0 -1.335568 0.928628 0.000000 8 1 0 -1.921189 0.013459 0.000000 9 1 0 -1.894093 1.858825 0.000000 10 1 0 0.514779 1.887129 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089050 0.000000 3 C 1.339286 2.083947 0.000000 4 H 2.129825 3.073116 1.086443 0.000000 5 H 2.114932 2.409167 1.085015 1.845672 0.000000 6 C 1.471129 2.167489 2.518748 2.824765 3.492472 7 C 2.518819 3.424509 3.093260 2.901834 4.173647 8 H 2.825148 3.877391 2.902154 2.340943 3.962240 9 H 3.492502 4.282373 4.173623 3.961915 5.250769 10 H 2.167502 2.387283 3.424480 3.877041 4.282403 6 7 8 9 10 6 C 0.000000 7 C 1.339284 0.000000 8 H 2.130011 1.086502 0.000000 9 H 2.114917 1.084995 1.845564 0.000000 10 H 1.089055 2.083868 3.073203 2.409038 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893919 0.242285 0.000000 2 1 0 -1.956965 0.005720 0.000000 3 6 0 -0.540238 1.534027 0.000000 4 1 0 0.497883 1.854439 0.000000 5 1 0 -1.288064 2.320165 0.000000 6 6 0 0.000000 -0.926102 0.000000 7 6 0 1.339280 -0.922734 0.000000 8 1 0 1.920411 -0.004708 0.000000 9 1 0 1.902353 -1.850184 0.000000 10 1 0 -0.506351 -1.890285 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5204559 5.6202343 4.4564086 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 90 basis functions, 154 primitive gaussians, 90 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.4954436592 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 90 RedAO= T NBF= 68 22 NBsUse= 90 1.00D-06 NBFU= 68 22 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9422646. SCF Done: E(RB3LYP) = -155.995495281 A.U. after 12 cycles Convg = 0.7270D-08 -V/T = 2.0103 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 0.000035835 0.000048068 0.000000000 2 1 0.000002371 0.000006552 0.000000000 3 6 -0.000015639 -0.000009041 0.000000000 4 1 -0.000024408 -0.000046375 0.000000000 5 1 0.000004894 0.000016920 0.000000000 6 6 0.000061239 0.000058319 0.000000000 7 6 -0.000119682 -0.000089777 0.000000000 8 1 0.000033421 0.000000268 0.000000000 9 1 0.000016676 0.000022307 0.000000000 10 1 0.000005293 -0.000007242 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119682 RMS 0.000035840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000058685 RMS 0.000025811 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.69D-06 DEPred=-2.78D-06 R= 9.67D-01 SS= 1.41D+00 RLast= 6.22D-03 DXNew= 5.0454D-01 1.8659D-02 Trust test= 9.67D-01 RLast= 6.22D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01050 0.02126 0.02126 0.03148 0.03148 Eigenvalues --- 0.03148 0.03148 0.12290 0.16000 0.16000 Eigenvalues --- 0.16000 0.16097 0.16342 0.21758 0.22261 Eigenvalues --- 0.32474 0.36605 0.36679 0.36860 0.36871 Eigenvalues --- 0.36902 0.37733 0.61950 0.65173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.15666781D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94762 0.06890 -0.01652 Iteration 1 RMS(Cart)= 0.00018200 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.10D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05801 0.00000 0.00000 0.00000 0.00000 2.05801 R2 2.53088 0.00006 -0.00004 0.00013 0.00009 2.53098 R3 2.78003 -0.00001 -0.00002 -0.00003 -0.00006 2.77997 R4 2.05308 0.00004 0.00002 0.00009 0.00010 2.05318 R5 2.05038 -0.00001 0.00002 -0.00005 -0.00004 2.05035 R6 2.53088 0.00006 -0.00004 0.00013 0.00009 2.53097 R7 2.05802 0.00000 0.00000 -0.00001 -0.00001 2.05801 R8 2.05319 -0.00002 0.00001 -0.00007 -0.00007 2.05312 R9 2.05034 0.00001 0.00002 0.00001 0.00003 2.05037 A1 2.05702 0.00001 0.00007 -0.00007 0.00000 2.05702 A2 2.00492 0.00001 -0.00003 0.00009 0.00006 2.00498 A3 2.22125 -0.00002 -0.00005 -0.00002 -0.00006 2.22119 A4 2.13742 0.00005 0.00000 0.00029 0.00029 2.13771 A5 2.11391 -0.00003 0.00002 -0.00022 -0.00019 2.11372 A6 2.03185 -0.00002 -0.00003 -0.00007 -0.00010 2.03176 A7 2.22137 -0.00006 -0.00006 -0.00017 -0.00023 2.22114 A8 2.00493 0.00001 -0.00003 0.00007 0.00005 2.00498 A9 2.05688 0.00004 0.00009 0.00010 0.00018 2.05707 A10 2.13766 -0.00001 -0.00002 -0.00004 -0.00006 2.13760 A11 2.11392 -0.00003 0.00002 -0.00022 -0.00020 2.11372 A12 2.03161 0.00004 0.00000 0.00026 0.00025 2.03186 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000479 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-4.199801D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.089 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3393 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.4711 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0864 -DE/DX = 0.0 ! ! R5 R(3,5) 1.085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3393 -DE/DX = 0.0001 ! ! R7 R(6,10) 1.0891 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0865 -DE/DX = 0.0 ! ! R9 R(7,9) 1.085 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.8583 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.8733 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.2684 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4651 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1183 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.4166 -DE/DX = 0.0 ! ! A7 A(1,6,7) 127.2751 -DE/DX = -0.0001 ! ! A8 A(1,6,10) 114.8741 -DE/DX = 0.0 ! ! A9 A(7,6,10) 117.8508 -DE/DX = 0.0 ! ! A10 A(6,7,8) 122.4788 -DE/DX = 0.0 ! ! A11 A(6,7,9) 121.1187 -DE/DX = 0.0 ! ! A12 A(8,7,9) 116.4025 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 0.0 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(3,1,6,10) 180.0 -DE/DX = 0.0 ! ! D9 D(1,6,7,8) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,9) 180.0 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 180.0 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.891898 -0.247314 0.000000 2 1 0 1.956090 -0.015959 0.000000 3 6 0 0.531895 -1.537308 0.000000 4 1 0 -0.507783 -1.852632 0.000000 5 1 0 1.275861 -2.327100 0.000000 6 6 0 0.003712 0.925437 0.000000 7 6 0 -1.335568 0.928628 0.000000 8 1 0 -1.921189 0.013459 0.000000 9 1 0 -1.894093 1.858825 0.000000 10 1 0 0.514779 1.887129 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089050 0.000000 3 C 1.339286 2.083947 0.000000 4 H 2.129825 3.073116 1.086443 0.000000 5 H 2.114932 2.409167 1.085015 1.845672 0.000000 6 C 1.471129 2.167489 2.518748 2.824765 3.492472 7 C 2.518819 3.424509 3.093260 2.901834 4.173647 8 H 2.825148 3.877391 2.902154 2.340943 3.962240 9 H 3.492502 4.282373 4.173623 3.961915 5.250769 10 H 2.167502 2.387283 3.424480 3.877041 4.282403 6 7 8 9 10 6 C 0.000000 7 C 1.339284 0.000000 8 H 2.130011 1.086502 0.000000 9 H 2.114917 1.084995 1.845564 0.000000 10 H 1.089055 2.083868 3.073203 2.409038 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893919 0.242285 0.000000 2 1 0 -1.956965 0.005720 0.000000 3 6 0 -0.540238 1.534027 0.000000 4 1 0 0.497883 1.854439 0.000000 5 1 0 -1.288064 2.320165 0.000000 6 6 0 0.000000 -0.926102 0.000000 7 6 0 1.339280 -0.922734 0.000000 8 1 0 1.920411 -0.004708 0.000000 9 1 0 1.902353 -1.850184 0.000000 10 1 0 -0.506351 -1.890285 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5204559 5.6202343 4.4564086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.19218 -10.19187 -10.18293 -10.18293 -0.79859 Alpha occ. eigenvalues -- -0.72497 -0.61780 -0.52577 -0.48695 -0.43613 Alpha occ. eigenvalues -- -0.41531 -0.35859 -0.34692 -0.31770 -0.22808 Alpha virt. eigenvalues -- -0.03115 0.09488 0.10096 0.11483 0.15352 Alpha virt. eigenvalues -- 0.19251 0.20141 0.21053 0.30439 0.33920 Alpha virt. eigenvalues -- 0.43186 0.46153 0.52715 0.52763 0.58402 Alpha virt. eigenvalues -- 0.59506 0.62576 0.64104 0.67749 0.68879 Alpha virt. eigenvalues -- 0.69269 0.81386 0.83935 0.85651 0.87268 Alpha virt. eigenvalues -- 0.91318 0.95117 0.96790 1.04134 1.07366 Alpha virt. eigenvalues -- 1.18022 1.22287 1.31242 1.35171 1.41950 Alpha virt. eigenvalues -- 1.46733 1.47860 1.50992 1.74901 1.83547 Alpha virt. eigenvalues -- 1.89718 1.91449 1.95422 1.95871 2.02226 Alpha virt. eigenvalues -- 2.07311 2.08121 2.11654 2.20988 2.28812 Alpha virt. eigenvalues -- 2.37986 2.38617 2.41321 2.44006 2.49422 Alpha virt. eigenvalues -- 2.51114 2.51400 2.60023 2.66452 2.69547 Alpha virt. eigenvalues -- 2.70615 2.80550 2.90179 2.93153 3.14353 Alpha virt. eigenvalues -- 3.23231 3.28535 3.37017 3.49375 3.55324 Alpha virt. eigenvalues -- 3.80246 4.11807 4.24266 4.36666 4.65138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.724285 0.374998 0.650432 -0.030648 -0.019856 0.440582 2 H 0.374998 0.643572 -0.056190 0.006197 -0.009446 -0.041726 3 C 0.650432 -0.056190 4.943983 0.377533 0.374029 -0.044356 4 H -0.030648 0.006197 0.377533 0.601022 -0.045131 -0.012989 5 H -0.019856 -0.009446 0.374029 -0.045131 0.594244 0.004737 6 C 0.440582 -0.041726 -0.044356 -0.012989 0.004737 4.724324 7 C -0.044359 0.006450 -0.019865 0.004729 0.000074 0.650416 8 H -0.012978 0.000029 0.004723 0.002687 -0.000105 -0.030646 9 H 0.004737 -0.000176 0.000074 -0.000105 0.000001 -0.019853 10 H -0.041724 -0.007697 0.006449 0.000029 -0.000176 0.374998 7 8 9 10 1 C -0.044359 -0.012978 0.004737 -0.041724 2 H 0.006450 0.000029 -0.000176 -0.007697 3 C -0.019865 0.004723 0.000074 0.006449 4 H 0.004729 0.002687 -0.000105 0.000029 5 H 0.000074 -0.000105 0.000001 -0.000176 6 C 0.650416 -0.030646 -0.019853 0.374998 7 C 4.943983 0.377531 0.374025 -0.056184 8 H 0.377531 0.601052 -0.045147 0.006196 9 H 0.374025 -0.045147 0.594270 -0.009449 10 H -0.056184 0.006196 -0.009449 0.643570 Mulliken atomic charges: 1 1 C -0.045467 2 H 0.083990 3 C -0.236812 4 H 0.096677 5 H 0.101628 6 C -0.045488 7 C -0.236800 8 H 0.096659 9 H 0.101624 10 H 0.083989 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038523 3 C -0.038508 6 C 0.038502 7 C -0.038517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.4502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0620 Y= -0.0474 Z= 0.0000 Tot= 0.0780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6095 YY= -22.6773 ZZ= -27.8291 XY= 0.1241 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7625 YY= 1.6946 ZZ= -3.4572 XY= 0.1241 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2330 YYY= -0.1861 ZZZ= 0.0000 XYY= -0.0726 XXY= -0.0471 XXZ= 0.0000 XZZ= -0.1527 YZZ= -0.1169 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.8517 YYYY= -208.1078 ZZZZ= -28.7463 XXXY= 42.4088 XXXZ= 0.0000 YYYX= 39.2402 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -58.3844 XXZZ= -36.3508 YYZZ= -45.7623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 17.3652 N-N= 1.044954436592D+02 E-N=-5.694760121008D+02 KE= 1.544103707180D+02 Symmetry A' KE= 1.501831403005D+02 Symmetry A" KE= 4.227230417597D+00 1|1|UNPC-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|C4H6|AM5310|29-Nov-2012|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|C,0.8 918983888,-0.2473141041,0.|H,1.9560903172,-0.0159587204,0.|C,0.5318946 834,-1.5373080131,0.|H,-0.5077827711,-1.8526324931,0.|H,1.2758613577,- 2.3271000391,0.|C,0.0037120587,0.9254372579,0.|C,-1.3355679016,0.92862 83982,0.|H,-1.9211885886,0.0134592383,0.|H,-1.8940927584,1.8588245666, 0.|H,0.5147792138,1.8871289089,0.||Version=EM64W-G09RevC.01|State=1-A' |HF=-155.9954953|RMSD=7.270e-009|RMSF=3.584e-005|Dipole=0.0244704,0.01 85211,0.|Quadrupole=1.3112871,1.259021,-2.5703081,0.0920407,0.,0.|PG=C S [SG(C4H6)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 16:37:06 2012.