Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\Allyl fragment\allylfragment_opt_321G. chk -------------------------------------------------------------- # opt=tight hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/7=10,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-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; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=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 = 2 Symbolic Z-Matrix: C -1.30998 -0.90065 -0.00003 H -1.87366 0.00883 -0.00002 H -1.81577 -1.84356 -0.00008 C 0.09074 -0.85687 0.00001 C 0.82901 -2.04804 -0.00002 H 0.59653 0.08603 0.00005 H 1.89849 -2.01462 0.00001 H 0.32322 -2.99095 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.4014 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,5,8) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,5,7) -180.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) 0.0 estimate D2E/DX2 ! ! D7 D(6,4,5,7) 0.0 estimate D2E/DX2 ! ! D8 D(6,4,5,8) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.309977 -0.900649 -0.000033 2 1 0 -1.873662 0.008834 -0.000016 3 1 0 -1.815769 -1.843556 -0.000079 4 6 0 0.090740 -0.856872 0.000006 5 6 0 0.829009 -2.048040 -0.000017 6 1 0 0.596532 0.086035 0.000054 7 1 0 1.898487 -2.014616 0.000013 8 1 0 0.323216 -2.990947 -0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 C 2.427296 3.396345 2.652671 1.401400 0.000000 6 H 2.146700 2.471400 3.089097 1.070000 2.146700 7 H 3.396345 4.280590 3.718193 2.146700 1.070000 8 H 2.652671 3.718193 2.427296 2.146700 1.070000 6 7 8 6 H 0.000000 7 H 2.471400 0.000000 8 H 3.089097 1.853294 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213648 -0.213257 0.000018 2 1 0 2.140295 0.321743 0.000001 3 1 0 1.213648 -1.283257 0.000064 4 6 0 0.000000 0.487443 -0.000022 5 6 0 -1.213648 -0.213257 0.000001 6 1 0 0.000000 1.557443 -0.000069 7 1 0 -2.140295 0.321743 -0.000029 8 1 0 -1.213648 -1.283257 0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9864639 10.6277115 8.7945578 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9787913966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.821615022 A.U. after 14 cycles Convg = 0.7143D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9878 S= 0.6126 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9878, after 0.7599 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17228 -11.17201 -11.16607 -1.07028 -0.94005 Alpha occ. eigenvalues -- -0.75926 -0.65758 -0.59960 -0.53223 -0.51860 Alpha occ. eigenvalues -- -0.45794 -0.33557 Alpha virt. eigenvalues -- 0.22766 0.28371 0.30494 0.33245 0.38253 Alpha virt. eigenvalues -- 0.38902 0.52227 0.57158 0.89341 0.90415 Alpha virt. eigenvalues -- 0.94398 1.00562 1.01803 1.07554 1.12034 Alpha virt. eigenvalues -- 1.12651 1.31294 1.34866 1.38615 1.40661 Alpha virt. eigenvalues -- 1.58549 1.60203 1.74057 1.83463 2.06279 Beta occ. eigenvalues -- -11.18152 -11.15247 -11.15219 -1.05535 -0.86344 Beta occ. eigenvalues -- -0.75169 -0.64701 -0.58856 -0.52156 -0.51518 Beta occ. eigenvalues -- -0.40511 Beta virt. eigenvalues -- 0.13415 0.26415 0.29181 0.31263 0.35231 Beta virt. eigenvalues -- 0.39048 0.39298 0.52346 0.57738 0.89914 Beta virt. eigenvalues -- 0.90909 1.00678 1.02796 1.08306 1.10342 Beta virt. eigenvalues -- 1.11436 1.13168 1.31755 1.35933 1.38788 Beta virt. eigenvalues -- 1.41334 1.59177 1.60462 1.75137 1.87385 Beta virt. eigenvalues -- 2.05875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.356356 0.388540 0.394557 0.382418 -0.101451 -0.032004 2 H 0.388540 0.464379 -0.018117 -0.047433 0.002636 -0.000882 3 H 0.394557 -0.018117 0.460310 -0.051895 0.001257 0.001578 4 C 0.382418 -0.047433 -0.051895 5.324261 0.382418 0.398856 5 C -0.101451 0.002636 0.001257 0.382418 5.356356 -0.032004 6 H -0.032004 -0.000882 0.001578 0.398856 -0.032004 0.432681 7 H 0.002636 -0.000049 0.000037 -0.047433 0.388540 -0.000882 8 H 0.001257 0.000037 0.001748 -0.051895 0.394557 0.001578 7 8 1 C 0.002636 0.001257 2 H -0.000049 0.000037 3 H 0.000037 0.001748 4 C -0.047433 -0.051895 5 C 0.388540 0.394557 6 H -0.000882 0.001578 7 H 0.464379 -0.018117 8 H -0.018117 0.460310 Mulliken atomic charges: 1 1 C -0.392309 2 H 0.210891 3 H 0.210526 4 C -0.289296 5 C -0.392309 6 H 0.231080 7 H 0.210891 8 H 0.210526 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029108 4 C -0.058216 5 C 0.029108 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.170164 -0.018328 -0.018984 -0.007121 -0.033356 -0.003532 2 H -0.018328 -0.075297 0.002239 0.003066 -0.000011 0.000189 3 H -0.018984 0.002239 -0.072776 0.002800 0.000129 -0.000011 4 C -0.007121 0.003066 0.002800 -0.899454 -0.007121 0.015215 5 C -0.033356 -0.000011 0.000129 -0.007121 1.170164 -0.003532 6 H -0.003532 0.000189 -0.000011 0.015215 -0.003532 0.049863 7 H -0.000011 0.000005 -0.000017 0.003066 -0.018328 0.000189 8 H 0.000129 -0.000017 0.000003 0.002800 -0.018984 -0.000011 7 8 1 C -0.000011 0.000129 2 H 0.000005 -0.000017 3 H -0.000017 0.000003 4 C 0.003066 0.002800 5 C -0.018328 -0.018984 6 H 0.000189 -0.000011 7 H -0.075297 0.002239 8 H 0.002239 -0.072776 Mulliken atomic spin densities: 1 1 C 1.088961 2 H -0.088154 3 H -0.086617 4 C -0.886750 5 C 1.088961 6 H 0.058368 7 H -0.088154 8 H -0.086617 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 177.6247 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0435 Z= 0.0000 Tot= 0.0435 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0592 YY= -17.4629 ZZ= -22.4025 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2490 YY= 1.8453 ZZ= -3.0943 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.3372 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.1684 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0226 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -153.3451 YYYY= -46.3977 ZZZZ= -23.3770 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= -0.0005 ZZZY= 0.0008 XXYY= -34.7143 XXZZ= -34.9089 YYZZ= -13.5450 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 6.497879139662D+01 E-N=-5.937771044597D+02 KE= 1.726839150310D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18721 210.46153 75.09791 70.20241 2 H(1) -0.02204 -98.53468 -35.15962 -32.86763 3 H(1) -0.02180 -97.42611 -34.76406 -32.49785 4 C(13) -0.16671 -187.41369 -66.87386 -62.51448 5 C(13) 0.18721 210.46153 75.09790 70.20241 6 H(1) 0.01502 67.15857 23.96385 22.40169 7 H(1) -0.02204 -98.53468 -35.15962 -32.86763 8 H(1) -0.02180 -97.42611 -34.76406 -32.49785 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.366508 -0.372191 0.738699 2 Atom 0.033659 -0.024183 -0.009476 3 Atom -0.055425 0.067271 -0.011845 4 Atom 0.256226 0.231979 -0.488204 5 Atom -0.366508 -0.372191 0.738699 6 Atom 0.042377 -0.038764 -0.003612 7 Atom 0.033659 -0.024183 -0.009476 8 Atom -0.055425 0.067271 -0.011845 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.013490 -0.000009 0.000048 2 Atom 0.063748 -0.000002 0.000001 3 Atom 0.003749 0.000000 -0.000003 4 Atom 0.000000 0.000005 -0.000032 5 Atom -0.013490 -0.000007 0.000049 6 Atom 0.000000 0.000000 0.000002 7 Atom -0.063748 0.000003 0.000000 8 Atom -0.003749 0.000000 -0.000004 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3831 -51.413 -18.345 -17.150 -0.6300 0.7766 0.0000 1 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.7766 0.6300 0.0000 Bcc 0.7387 99.126 35.371 33.065 0.0000 0.0000 1.0000 Baa -0.0653 -34.821 -12.425 -11.615 -0.5417 0.8406 0.0000 2 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 0.0000 0.0000 1.0000 Bcc 0.0747 39.878 14.229 13.302 0.8406 0.5417 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.9995 -0.0305 0.0000 3 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 0.0000 0.0000 1.0000 Bcc 0.0674 35.953 12.829 11.993 0.0305 0.9995 0.0000 Baa -0.4882 -65.512 -23.376 -21.853 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2320 31.129 11.108 10.384 0.0000 1.0000 0.0000 Bcc 0.2562 34.383 12.269 11.469 1.0000 0.0000 0.0000 Baa -0.3831 -51.413 -18.345 -17.150 0.6300 0.7766 0.0000 5 C(13) Bbb -0.3556 -47.713 -17.025 -15.915 0.7766 -0.6300 0.0000 Bcc 0.7387 99.126 35.371 33.065 0.0000 0.0000 1.0000 Baa -0.0388 -20.683 -7.380 -6.899 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0036 -1.927 -0.688 -0.643 0.0000 0.0000 1.0000 Bcc 0.0424 22.610 8.068 7.542 1.0000 0.0000 0.0000 Baa -0.0653 -34.821 -12.425 -11.615 0.5417 0.8406 0.0000 7 H(1) Bbb -0.0095 -5.056 -1.804 -1.687 0.0000 0.0000 1.0000 Bcc 0.0747 39.878 14.229 13.302 0.8406 -0.5417 0.0000 Baa -0.0555 -29.633 -10.574 -9.885 0.9995 0.0305 0.0000 8 H(1) Bbb -0.0118 -6.320 -2.255 -2.108 0.0000 0.0000 1.0000 Bcc 0.0674 35.953 12.829 11.993 -0.0305 0.9995 0.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015262317 0.011394124 0.000000817 2 1 -0.004989350 -0.000941974 -0.000000146 3 1 -0.003606993 -0.000200338 -0.000000126 4 6 -0.012611677 -0.023510888 -0.000001181 5 6 0.001050968 0.019017359 0.000000728 6 1 0.001091751 0.002035260 0.000000085 7 1 0.001974852 -0.004677700 -0.000000118 8 1 0.001828131 -0.003115843 -0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.023510888 RMS 0.007959120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015494613 RMS 0.004878869 Search for a local minimum. Step number 1 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 RFO step: Lambda=-2.46533344D-03 EMin= 2.07023646D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04209137 RMS(Int)= 0.00068549 Iteration 2 RMS(Cart)= 0.00089940 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R2 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 R3 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R4 2.64826 -0.00698 0.00000 -0.01530 -0.01530 2.63296 R5 2.02201 0.00231 0.00000 0.00616 0.00616 2.02817 R6 2.02201 0.00183 0.00000 0.00488 0.00488 2.02688 R7 2.02201 0.00188 0.00000 0.00502 0.00502 2.02703 A1 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 A2 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A3 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A4 2.09440 0.01549 0.00000 0.06965 0.06965 2.16404 A5 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A6 2.09440 -0.00775 0.00000 -0.03482 -0.03482 2.05957 A7 2.09440 0.00431 0.00000 0.02651 0.02651 2.12091 A8 2.09440 0.00096 0.00000 0.00594 0.00594 2.10033 A9 2.09440 -0.00527 0.00000 -0.03245 -0.03245 2.06195 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 Item Value Threshold Converged? Maximum Force 0.015495 0.000015 NO RMS Force 0.004879 0.000010 NO Maximum Displacement 0.107109 0.000060 NO RMS Displacement 0.041713 0.000040 NO Predicted change in Energy=-1.246794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320081 -0.884555 -0.000033 2 1 0 -1.877527 0.031788 -0.000015 3 1 0 -1.865226 -1.808356 -0.000080 4 6 0 0.073213 -0.889546 0.000005 5 6 0 0.848006 -2.047556 -0.000016 6 1 0 0.580547 0.056235 0.000052 7 1 0 1.919748 -2.005140 0.000014 8 1 0 0.379896 -3.012681 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072581 0.000000 3 H 1.072657 1.840186 0.000000 4 C 1.393303 2.157369 2.145171 0.000000 5 C 2.460320 3.428148 2.723755 1.393303 0.000000 6 H 2.120725 2.458196 3.075469 1.073261 2.120725 7 H 3.428148 4.309103 3.790085 2.157369 1.072581 8 H 2.723755 3.790085 2.547738 2.145171 1.072657 6 7 8 6 H 0.000000 7 H 2.458196 0.000000 8 H 3.075469 1.840186 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.230160 -0.199880 0.000017 2 1 0 2.154551 0.344115 -0.000001 3 1 0 1.273869 -1.271646 0.000065 4 6 0 0.000000 0.454337 -0.000020 5 6 0 -1.230160 -0.199880 0.000001 6 1 0 0.000000 1.527598 -0.000068 7 1 0 -2.154551 0.344115 -0.000030 8 1 0 -1.273869 -1.271646 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 54.4395257 10.3250777 8.6790052 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9287054293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9849 S= 0.6112 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.822956389 A.U. after 12 cycles Convg = 0.1756D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9794 S= 0.6088 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9794, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005756936 -0.000040533 0.000000151 2 1 -0.000065646 -0.000646992 -0.000000020 3 1 -0.001816304 -0.000053781 -0.000000054 4 6 -0.001873539 -0.003492680 -0.000000174 5 6 -0.003217946 0.004773759 0.000000090 6 1 0.000759409 0.001415703 0.000000066 7 1 -0.000502709 -0.000412543 -0.000000029 8 1 0.000959797 -0.001542933 -0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.005756936 RMS 0.001958181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003877617 RMS 0.001379314 Search for a local minimum. Step number 2 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.34D-03 DEPred=-1.25D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2119D-01 Trust test= 1.08D+00 RLast= 1.07D-01 DXMaxT set to 3.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.13974 0.16000 0.16000 0.16000 0.16658 Eigenvalues --- 0.23153 0.36807 0.37230 0.37230 0.37230 Eigenvalues --- 0.37614 0.43350 0.45389 RFO step: Lambda=-1.50454941D-04 EMin= 2.07023646D-02 Quartic linear search produced a step of 0.11201. Iteration 1 RMS(Cart)= 0.00921419 RMS(Int)= 0.00007525 Iteration 2 RMS(Cart)= 0.00006580 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R2 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 R3 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R4 2.63296 -0.00388 -0.00171 -0.00873 -0.01045 2.62251 R5 2.02817 0.00161 0.00069 0.00449 0.00518 2.03335 R6 2.02688 -0.00052 0.00055 -0.00179 -0.00124 2.02564 R7 2.02703 0.00097 0.00056 0.00265 0.00321 2.03024 A1 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 A2 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A3 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A4 2.16404 0.00027 0.00780 -0.00203 0.00577 2.16982 A5 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A6 2.05957 -0.00013 -0.00390 0.00101 -0.00289 2.05668 A7 2.12091 -0.00051 0.00297 -0.00480 -0.00183 2.11908 A8 2.10033 0.00181 0.00066 0.01230 0.01296 2.11329 A9 2.06195 -0.00130 -0.00363 -0.00750 -0.01113 2.05082 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 Item Value Threshold Converged? Maximum Force 0.003878 0.000015 NO RMS Force 0.001379 0.000010 NO Maximum Displacement 0.023842 0.000060 NO RMS Displacement 0.009218 0.000040 NO Predicted change in Energy=-8.791616D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317241 -0.885619 -0.000033 2 1 0 -1.870020 0.032778 -0.000015 3 1 0 -1.877842 -1.802115 -0.000080 4 6 0 0.070504 -0.894596 0.000004 5 6 0 0.845548 -2.045780 -0.000016 6 1 0 0.579134 0.053601 0.000052 7 1 0 1.916420 -1.998339 0.000014 8 1 0 0.392074 -3.019740 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071923 0.000000 3 H 1.074354 1.834909 0.000000 4 C 1.387774 2.150734 2.149335 0.000000 5 C 2.454308 3.419753 2.734269 1.387774 0.000000 6 H 2.116217 2.449243 3.079028 1.076003 2.116217 7 H 3.419753 4.296809 3.799333 2.150734 1.071923 8 H 2.734269 3.799333 2.575875 2.149335 1.074354 6 7 8 6 H 0.000000 7 H 2.449243 0.000000 8 H 3.079028 1.834909 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227154 -0.198406 0.000017 2 1 0 2.148404 0.349605 -0.000001 3 1 0 1.287938 -1.271039 0.000065 4 6 0 0.000000 0.449676 -0.000020 5 6 0 -1.227154 -0.198406 0.000000 6 1 0 0.000000 1.525679 -0.000067 7 1 0 -2.148404 0.349605 -0.000030 8 1 0 -1.287938 -1.271039 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8283573 10.3585010 8.7124861 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0488981981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9778 S= 0.6081 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823038394 A.U. after 11 cycles Convg = 0.4642D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9739 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9739, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000577119 -0.000495514 -0.000000033 2 1 -0.000196400 0.000161291 -0.000000001 3 1 0.000047366 0.000302855 0.000000014 4 6 0.000482204 0.000898932 0.000000044 5 6 -0.000093613 -0.000754876 -0.000000032 6 1 -0.000131556 -0.000245248 -0.000000011 7 1 0.000243003 -0.000074413 0.000000005 8 1 0.000226115 0.000206971 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898932 RMS 0.000328656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000725935 RMS 0.000247291 Search for a local minimum. Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.20D-05 DEPred=-8.79D-05 R= 9.33D-01 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.4017D-01 9.0464D-02 Trust test= 9.33D-01 RLast= 3.02D-02 DXMaxT set to 3.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12781 0.16000 0.16000 0.16000 0.16662 Eigenvalues --- 0.23430 0.37037 0.37230 0.37230 0.37251 Eigenvalues --- 0.38071 0.45389 0.48561 RFO step: Lambda=-2.38946806D-06 EMin= 2.07023646D-02 Quartic linear search produced a step of -0.07085. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R2 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 R3 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R4 2.62251 0.00073 0.00074 0.00072 0.00146 2.62398 R5 2.03335 -0.00028 -0.00037 -0.00031 -0.00068 2.03267 R6 2.02564 0.00024 0.00009 0.00048 0.00057 2.02621 R7 2.03024 -0.00028 -0.00023 -0.00047 -0.00070 2.02953 A1 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 A2 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A3 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A4 2.16982 -0.00002 -0.00041 0.00013 -0.00028 2.16954 A5 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A6 2.05668 0.00001 0.00020 -0.00007 0.00014 2.05682 A7 2.11908 0.00004 0.00013 -0.00003 0.00010 2.11917 A8 2.11329 0.00010 -0.00092 0.00159 0.00067 2.11396 A9 2.05082 -0.00014 0.00079 -0.00156 -0.00077 2.05005 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 Item Value Threshold Converged? Maximum Force 0.000726 0.000015 NO RMS Force 0.000247 0.000010 NO Maximum Displacement 0.002113 0.000060 NO RMS Displacement 0.000919 0.000040 NO Predicted change in Energy=-1.674317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317847 -0.885491 -0.000033 2 1 0 -1.870999 0.033035 -0.000015 3 1 0 -1.878743 -1.801371 -0.000080 4 6 0 0.070674 -0.894279 0.000004 5 6 0 0.845990 -2.046214 -0.000016 6 1 0 0.579134 0.053601 0.000052 7 1 0 1.917176 -1.999012 0.000014 8 1 0 0.393192 -3.020079 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072226 0.000000 3 H 1.073983 1.834422 0.000000 4 C 1.388549 2.151745 2.150126 0.000000 5 C 2.455497 3.421301 2.735712 1.388549 0.000000 6 H 2.116703 2.450220 3.079299 1.075644 2.116703 7 H 3.421301 4.298777 3.801061 2.151745 1.072226 8 H 2.735712 3.801061 2.578166 2.150126 1.073983 6 7 8 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079299 1.834422 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227749 -0.198582 0.000017 2 1 0 2.149389 0.349366 -0.000001 3 1 0 1.289083 -1.270812 0.000065 4 6 0 0.000000 0.450033 -0.000020 5 6 0 -1.227749 -0.198582 0.000001 6 1 0 0.000000 1.525676 -0.000067 7 1 0 -2.149389 0.349366 -0.000030 8 1 0 -1.289083 -1.270812 0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8044248 10.3480014 8.7044535 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255329309 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9741 S= 0.6064 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040097 A.U. after 10 cycles Convg = 0.1343D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9747, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029144 -0.000070460 -0.000000001 2 1 -0.000010923 0.000020771 0.000000000 3 1 0.000002706 0.000019903 0.000000001 4 6 0.000038059 0.000070950 0.000000004 5 6 -0.000074820 -0.000014691 -0.000000002 6 1 -0.000022596 -0.000042125 -0.000000002 7 1 0.000023347 0.000002388 0.000000000 8 1 0.000015085 0.000013263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074820 RMS 0.000030485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047802 RMS 0.000017880 Search for a local minimum. Step number 4 out of a maximum of 34 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= -1.70D-06 DEPred=-1.67D-06 R= 1.02D+00 SS= 1.41D+00 RLast= 2.93D-03 DXNew= 5.4017D-01 8.8022D-03 Trust test= 1.02D+00 RLast= 2.93D-03 DXMaxT set to 3.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12808 0.16000 0.16000 0.16000 0.16641 Eigenvalues --- 0.22800 0.36727 0.37095 0.37230 0.37230 Eigenvalues --- 0.37308 0.45389 0.51088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.38344984D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01860 -0.01860 Iteration 1 RMS(Cart)= 0.00007008 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R2 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 R3 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R4 2.62398 -0.00002 0.00003 -0.00006 -0.00003 2.62395 R5 2.03267 -0.00005 -0.00001 -0.00013 -0.00014 2.03253 R6 2.02621 0.00002 0.00001 0.00006 0.00007 2.02628 R7 2.02953 -0.00002 -0.00001 -0.00004 -0.00006 2.02948 A1 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 A2 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A3 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A4 2.16954 -0.00004 -0.00001 -0.00016 -0.00016 2.16937 A5 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A6 2.05682 0.00002 0.00000 0.00008 0.00008 2.05691 A7 2.11917 -0.00001 0.00000 -0.00004 -0.00003 2.11914 A8 2.11396 0.00001 0.00001 0.00006 0.00007 2.11403 A9 2.05005 0.00000 -0.00001 -0.00002 -0.00004 2.05001 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 Item Value Threshold Converged? Maximum Force 0.000048 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000149 0.000060 NO RMS Displacement 0.000070 0.000040 NO Predicted change in Energy=-1.277266D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317795 -0.885537 -0.000033 2 1 0 -1.871010 0.032995 -0.000015 3 1 0 -1.878664 -1.801397 -0.000080 4 6 0 0.070711 -0.894211 0.000004 5 6 0 0.845923 -2.046195 -0.000016 6 1 0 0.579136 0.053605 0.000052 7 1 0 1.917149 -1.999043 0.000014 8 1 0 0.393126 -3.020028 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 H 1.073953 1.834408 0.000000 4 C 1.388532 2.151741 2.150128 0.000000 5 C 2.455362 3.421222 2.735562 1.388532 0.000000 6 H 2.116680 2.450233 3.079256 1.075570 2.116680 7 H 3.421222 4.298759 3.800956 2.151741 1.072263 8 H 2.735562 3.800956 2.578002 2.150128 1.073953 6 7 8 6 H 0.000000 7 H 2.450233 0.000000 8 H 3.079256 1.834408 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227681 -0.198607 0.000017 2 1 0 2.149380 0.349316 -0.000001 3 1 0 1.289001 -1.270808 0.000065 4 6 0 0.000000 0.450100 -0.000020 5 6 0 -1.227681 -0.198607 0.000001 6 1 0 0.000000 1.525670 -0.000067 7 1 0 -2.149380 0.349316 -0.000030 8 1 0 -1.289001 -1.270808 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992970 10.3489552 8.7049990 Standard basis: 3-21G (6D, 7F) There are 37 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. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0266796489 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 37 NBsUse= 37 1.00D-06 NBFU= 37 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: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6066 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 and R2 ints in memory in canonical form, NReq=1317702. SCF Done: E(UHF) = -115.823040110 A.U. after 8 cycles Convg = 0.1969D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9746 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9746, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001733 0.000000842 0.000000000 2 1 0.000000170 -0.000002335 0.000000000 3 1 -0.000002192 -0.000001140 0.000000000 4 6 0.000001394 0.000002600 -0.000000001 5 6 -0.000000257 0.000001910 0.000000000 6 1 0.000000928 0.000001730 0.000000001 7 1 -0.000002039 -0.000001150 0.000000000 8 1 0.000000263 -0.000002457 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004315 RMS 0.000001545 Search for a local minimum. Step number 5 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.30D-08 DEPred=-1.28D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.06D-04 DXMaxT set to 3.21D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02070 Eigenvalues --- 0.12770 0.16000 0.16000 0.16000 0.16696 Eigenvalues --- 0.20936 0.37021 0.37230 0.37230 0.37271 Eigenvalues --- 0.39552 0.45389 0.50817 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01836 -0.01856 0.00019 Iteration 1 RMS(Cart)= 0.00001220 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02628 0.00000 0.00000 -0.00001 0.00000 2.02628 R2 2.02948 0.00000 0.00000 0.00001 0.00000 2.02948 R3 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R4 2.62395 0.00000 0.00000 0.00000 0.00000 2.62395 R5 2.03253 0.00000 0.00000 0.00001 0.00000 2.03254 R6 2.02628 0.00000 0.00000 -0.00001 0.00000 2.02628 R7 2.02948 0.00000 0.00000 0.00001 0.00000 2.02948 A1 2.05001 0.00000 0.00000 -0.00001 -0.00001 2.05000 A2 2.11914 0.00000 0.00000 0.00001 0.00000 2.11914 A3 2.11403 0.00000 0.00000 0.00000 0.00001 2.11404 A4 2.16937 0.00000 0.00000 -0.00002 -0.00002 2.16935 A5 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 A6 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 A7 2.11914 0.00000 0.00000 0.00001 0.00000 2.11914 A8 2.11403 0.00000 0.00000 0.00000 0.00001 2.11404 A9 2.05001 0.00000 0.00000 -0.00001 -0.00001 2.05000 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 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-1.119169D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 -DE/DX = 0.0 ! ! R2 R(1,3) 1.074 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.3885 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0756 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0723 -DE/DX = 0.0 ! ! R7 R(5,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.457 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1252 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.296 -DE/DX = 0.0 ! ! A5 A(1,4,6) 117.852 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.852 -DE/DX = 0.0 ! ! A7 A(4,5,7) 121.4177 -DE/DX = 0.0 ! ! A8 A(4,5,8) 121.1252 -DE/DX = 0.0 ! ! A9 A(7,5,8) 117.457 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D5 D(1,4,5,7) -180.0 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) 0.0 -DE/DX = 0.0 ! ! D7 D(6,4,5,7) 0.0 -DE/DX = 0.0 ! ! D8 D(6,4,5,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317795 -0.885537 -0.000033 2 1 0 -1.871010 0.032995 -0.000015 3 1 0 -1.878664 -1.801397 -0.000080 4 6 0 0.070711 -0.894211 0.000004 5 6 0 0.845923 -2.046195 -0.000016 6 1 0 0.579136 0.053605 0.000052 7 1 0 1.917149 -1.999043 0.000014 8 1 0 0.393126 -3.020028 -0.000063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072263 0.000000 3 H 1.073953 1.834408 0.000000 4 C 1.388532 2.151741 2.150128 0.000000 5 C 2.455362 3.421222 2.735562 1.388532 0.000000 6 H 2.116680 2.450233 3.079256 1.075570 2.116680 7 H 3.421222 4.298759 3.800956 2.151741 1.072263 8 H 2.735562 3.800956 2.578002 2.150128 1.073953 6 7 8 6 H 0.000000 7 H 2.450233 0.000000 8 H 3.079256 1.834408 0.000000 Stoichiometry C3H5(2) Framework group C1[X(C3H5)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227681 -0.198607 0.000017 2 1 0 2.149380 0.349316 -0.000001 3 1 0 1.289001 -1.270808 0.000065 4 6 0 0.000000 0.450100 -0.000020 5 6 0 -1.227681 -0.198607 0.000001 6 1 0 0.000000 1.525670 -0.000067 7 1 0 -2.149380 0.349316 -0.000030 8 1 0 -1.289001 -1.270808 0.000048 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992970 10.3489552 8.7049990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -11.17296 -11.17269 -11.16514 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65683 -0.60321 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30866 0.32956 0.37780 Alpha virt. eigenvalues -- 0.39117 0.53008 0.58432 0.87937 0.90294 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02666 1.08345 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30906 1.34490 1.38285 1.41031 Alpha virt. eigenvalues -- 1.56118 1.60755 1.73850 1.82612 2.07171 Beta occ. eigenvalues -- -11.18025 -11.15335 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64758 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31853 0.34897 Beta virt. eigenvalues -- 0.38797 0.39228 0.53164 0.59059 0.88562 Beta virt. eigenvalues -- 0.90773 1.00469 1.03561 1.09280 1.10780 Beta virt. eigenvalues -- 1.11226 1.13331 1.31476 1.35480 1.38390 Beta virt. eigenvalues -- 1.41728 1.56676 1.61111 1.74688 1.86435 Beta virt. eigenvalues -- 2.06956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343579 0.389378 0.392802 0.386975 -0.089415 -0.036109 2 H 0.389378 0.463683 -0.020252 -0.045916 0.002233 -0.001180 3 H 0.392802 -0.020252 0.465835 -0.051647 0.001490 0.001809 4 C 0.386975 -0.045916 -0.051647 5.309733 0.386975 0.398686 5 C -0.089415 0.002233 0.001490 0.386975 5.343579 -0.036109 6 H -0.036109 -0.001180 0.001809 0.398686 -0.036109 0.444025 7 H 0.002233 -0.000043 0.000019 -0.045916 0.389378 -0.001180 8 H 0.001490 0.000019 0.001594 -0.051647 0.392802 0.001809 7 8 1 C 0.002233 0.001490 2 H -0.000043 0.000019 3 H 0.000019 0.001594 4 C -0.045916 -0.051647 5 C 0.389378 0.392802 6 H -0.001180 0.001809 7 H 0.463683 -0.020252 8 H -0.020252 0.465835 Mulliken atomic charges: 1 1 C -0.390933 2 H 0.212079 3 H 0.208350 4 C -0.287243 5 C -0.390933 6 H 0.228250 7 H 0.212079 8 H 0.208350 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029497 4 C -0.058993 5 C 0.029497 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159770 -0.018092 -0.018445 -0.008405 -0.030213 -0.004158 2 H -0.018092 -0.074774 0.002513 0.002571 -0.000020 0.000210 3 H -0.018445 0.002513 -0.072380 0.002703 0.000024 -0.000001 4 C -0.008405 0.002571 0.002703 -0.881508 -0.008405 0.015425 5 C -0.030213 -0.000020 0.000024 -0.008405 1.159770 -0.004158 6 H -0.004158 0.000210 -0.000001 0.015425 -0.004158 0.050414 7 H -0.000020 0.000005 -0.000010 0.002571 -0.018092 0.000210 8 H 0.000024 -0.000010 -0.000069 0.002703 -0.018445 -0.000001 7 8 1 C -0.000020 0.000024 2 H 0.000005 -0.000010 3 H -0.000010 -0.000069 4 C 0.002571 0.002703 5 C -0.018092 -0.018445 6 H 0.000210 -0.000001 7 H -0.074774 0.002513 8 H 0.002513 -0.072380 Mulliken atomic spin densities: 1 1 C 1.080462 2 H -0.087597 3 H -0.085664 4 C -0.872344 5 C 1.080462 6 H 0.057942 7 H -0.087597 8 H -0.085664 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7681 YY= -17.6636 ZZ= -22.3676 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4983 YY= 1.6028 ZZ= -3.1012 XY= 0.0000 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.4368 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.9626 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0199 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9579 YYYY= -45.4744 ZZZZ= -23.3132 XXXY= 0.0000 XXXZ= -0.0003 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= -0.0006 ZZZY= 0.0007 XXYY= -34.6766 XXZZ= -35.6057 YYZZ= -13.2323 XXYZ= 0.0000 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 6.502667964893D+01 E-N=-5.939321366389D+02 KE= 1.727144484808D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61279 74.08140 69.25217 2 H(1) -0.02193 -98.03759 -34.98225 -32.70182 3 H(1) -0.02146 -95.93754 -34.23290 -32.00132 4 C(13) -0.16277 -182.98087 -65.29212 -61.03585 5 C(13) 0.18468 207.61279 74.08140 69.25217 6 H(1) 0.01482 66.25577 23.64171 22.10055 7 H(1) -0.02193 -98.03759 -34.98225 -32.70182 8 H(1) -0.02146 -95.93754 -34.23290 -32.00132 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367584 -0.365508 0.733092 2 Atom 0.032172 -0.022624 -0.009547 3 Atom -0.055477 0.067068 -0.011590 4 Atom 0.260060 0.218563 -0.478623 5 Atom -0.367584 -0.365508 0.733092 6 Atom 0.042089 -0.037913 -0.004176 7 Atom 0.032172 -0.022624 -0.009547 8 Atom -0.055477 0.067068 -0.011590 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014906 -0.000008 0.000049 2 Atom 0.063092 -0.000003 0.000001 3 Atom -0.003675 0.000000 -0.000004 4 Atom 0.000000 0.000005 -0.000031 5 Atom -0.014906 -0.000007 0.000048 6 Atom 0.000000 0.000000 0.000001 7 Atom -0.063092 0.000003 0.000000 8 Atom 0.003675 0.000000 -0.000003 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.7313 -0.6821 0.0000 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6821 0.7313 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.153 -12.187 -11.392 -0.5485 0.8362 0.0000 2 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 0.0300 0.0000 3 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9996 0.0000 Baa -0.4786 -64.227 -22.918 -21.424 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2186 29.329 10.465 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.898 12.452 11.641 1.0000 0.0000 0.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 0.6821 0.0000 5 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 -0.6821 0.7313 0.0000 Bcc 0.7331 98.374 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0379 -20.229 -7.218 -6.748 0.0000 1.0000 0.0000 6 H(1) Bbb -0.0042 -2.228 -0.795 -0.743 0.0000 0.0000 1.0000 Bcc 0.0421 22.457 8.013 7.491 1.0000 0.0000 0.0000 Baa -0.0640 -34.153 -12.187 -11.392 0.5485 0.8362 0.0000 7 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 -0.5485 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9996 -0.0300 0.0000 8 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0300 0.9996 0.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-264|FOpt|UHF|3-21G|C3H5(2)|CWJ10|04-Mar-2013|0||# opt=ti ght hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,2|C,-1.3177945439,-0.8855368017,-0.0000326038|H,-1.8710099243 ,0.0329954013,-0.0000146001|H,-1.8786643608,-1.8013971005,-0.000080432 6|C,0.0707105342,-0.8942108472,0.0000043607|C,0.8459229413,-2.04619492 51,-0.0000160534|H,0.5791364065,0.0536048175,0.0000519141|H,1.91714905 22,-1.999043217,0.0000143791|H,0.3931263904,-3.020027725,-0.000063064| |Version=EM64W-G09RevC.01|State=2-A|HF=-115.8230401|S2=0.974643|S2-1=0 .|S2A=0.758972|RMSD=1.969e-009|RMSF=1.341e-006|Dipole=0.0054241,0.0101 118,0.0000005|Quadrupole=1.131342,1.1743092,-2.3056511,0.0323598,0.000 0934,0.0001254|PG=C01 [X(C3H5)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 15:29:16 2013.