Entering Link 1 = C:\G09W\l1.exe PID= 1004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %chk=D:\Module3\hexadiene\nm607_allylfragment_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=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=1/1,2,3; 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; 1/18=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=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; --------------------------- allyl fragment optimization --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -2.07465 1.38533 -1.20126 H -2.51997 2.38671 -1.27289 H -2.02973 0.83656 -2.15153 C -1.61757 0.86872 -0.03475 H -1.68386 1.44363 0.86524 H -0.56245 -1.08968 1.02037 H -0.8851 -1.27955 -0.98887 C -0.95919 -0.64378 0.00245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,8) 1.65 estimate D2E/DX2 ! ! R6 R(6,8) 1.18 estimate D2E/DX2 ! ! R7 R(7,8) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,8) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,8) 119.8865 estimate D2E/DX2 ! ! A7 A(4,8,6) 120.0 estimate D2E/DX2 ! ! A8 A(4,8,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,8,7) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0013 estimate D2E/DX2 ! ! D2 D(2,1,4,8) -179.9987 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,8) -0.0001 estimate D2E/DX2 ! ! D5 D(1,4,8,6) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,8,7) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,8,6) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,8,7) 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 -2.074647 1.385333 -1.201263 2 1 0 -2.519971 2.386705 -1.272892 3 1 0 -2.029725 0.836562 -2.151534 4 6 0 -1.617570 0.868719 -0.034749 5 1 0 -1.683858 1.443632 0.865241 6 1 0 -0.562450 -1.089683 1.020373 7 1 0 -0.885098 -1.279545 -0.988868 8 6 0 -0.959193 -0.643781 0.002451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.103938 2.481951 3.096625 1.070000 0.000000 6 H 3.653508 4.601764 3.990527 2.462093 2.774763 7 H 2.926041 4.024285 2.672054 2.462093 3.389902 8 C 2.609688 3.639557 2.824376 1.650000 2.372096 6 7 8 6 H 0.000000 7 H 2.043820 0.000000 8 C 1.180000 1.180000 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 -1.247270 0.251836 -0.000003 2 1 0 -2.260188 -0.172647 0.000016 3 1 0 -1.212218 1.349540 0.000000 4 6 0 -0.131044 -0.516672 -0.000001 5 1 0 -0.217981 -1.583134 -0.000001 6 1 0 2.330863 -0.486457 0.000002 7 1 0 1.459805 1.362450 0.000001 8 6 0 1.361601 0.186544 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4610718 9.1187486 7.6226737 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 61.2086260715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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: 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=1317638. SCF Done: E(UHF) = -115.778730187 A.U. after 17 cycles Convg = 0.6104D-08 -V/T = 2.0079 = 0.0000 = 0.0000 = 0.5000 = 1.0199 S= 0.6269 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0199, after 0.7710 ********************************************************************** 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 -- -11.21791 -11.18808 -11.17901 -1.04145 -0.91027 Alpha occ. eigenvalues -- -0.75406 -0.63031 -0.57258 -0.53131 -0.48269 Alpha occ. eigenvalues -- -0.44005 -0.35108 Alpha virt. eigenvalues -- 0.21363 0.25010 0.29180 0.30298 0.34389 Alpha virt. eigenvalues -- 0.35602 0.47360 0.56313 0.86469 0.93860 Alpha virt. eigenvalues -- 0.94251 0.99286 0.99507 1.09148 1.11422 Alpha virt. eigenvalues -- 1.12403 1.24801 1.31102 1.31824 1.38824 Alpha virt. eigenvalues -- 1.50381 1.58729 1.69498 1.78092 2.03408 Beta occ. eigenvalues -- -11.20522 -11.19093 -11.16285 -1.03430 -0.82131 Beta occ. eigenvalues -- -0.74397 -0.62501 -0.56628 -0.51988 -0.47442 Beta occ. eigenvalues -- -0.40029 Beta virt. eigenvalues -- 0.14025 0.24325 0.27387 0.29473 0.31618 Beta virt. eigenvalues -- 0.35381 0.36455 0.47540 0.56492 0.87041 Beta virt. eigenvalues -- 0.93906 0.99761 1.01220 1.09476 1.09769 Beta virt. eigenvalues -- 1.10720 1.12564 1.25693 1.30955 1.32465 Beta virt. eigenvalues -- 1.38877 1.50936 1.58799 1.70852 1.82302 Beta virt. eigenvalues -- 2.02865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.306142 0.386435 0.390235 0.422881 -0.044986 0.001121 2 H 0.386435 0.471350 -0.022496 -0.045096 -0.001081 -0.000022 3 H 0.390235 -0.022496 0.467360 -0.045819 0.001788 0.000038 4 C 0.422881 -0.045096 -0.045819 5.255351 0.393743 -0.029674 5 H -0.044986 -0.001081 0.001788 0.393743 0.437969 0.000448 6 H 0.001121 -0.000022 0.000038 -0.029674 0.000448 0.497118 7 H 0.002790 -0.000010 0.001310 -0.032944 0.000578 -0.019368 8 C -0.067786 0.001682 -0.001320 0.346536 -0.019773 0.360065 7 8 1 C 0.002790 -0.067786 2 H -0.000010 0.001682 3 H 0.001310 -0.001320 4 C -0.032944 0.346536 5 H 0.000578 -0.019773 6 H -0.019368 0.360065 7 H 0.490622 0.364212 8 C 0.364212 5.387117 Mulliken atomic charges: 1 1 C -0.396831 2 H 0.209239 3 H 0.208905 4 C -0.264978 5 H 0.231313 6 H 0.190274 7 H 0.192811 8 C -0.370732 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021312 4 C -0.033665 8 C 0.012353 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.943989 -0.015998 -0.016105 0.008826 -0.004418 -0.000007 2 H -0.015998 -0.066630 0.002672 0.003791 0.000220 0.000002 3 H -0.016105 0.002672 -0.062376 0.003218 -0.000001 -0.000009 4 C 0.008826 0.003791 0.003218 -0.957649 0.017159 0.003266 5 H -0.004418 0.000220 -0.000001 0.017159 0.052011 0.000029 6 H -0.000007 0.000002 -0.000009 0.003266 0.000029 -0.104396 7 H 0.000183 -0.000005 -0.000070 0.002905 -0.000006 0.003419 8 C -0.019274 0.000069 -0.000246 -0.012969 -0.003367 -0.023192 7 8 1 C 0.000183 -0.019274 2 H -0.000005 0.000069 3 H -0.000070 -0.000246 4 C 0.002905 -0.012969 5 H -0.000006 -0.003367 6 H 0.003419 -0.023192 7 H -0.102443 -0.023909 8 C -0.023909 1.445131 Mulliken atomic spin densities: 1 1 C 0.897195 2 H -0.075878 3 H -0.072918 4 C -0.931453 5 H 0.061625 6 H -0.120888 7 H -0.119927 8 C 1.362242 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 198.2826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0779 Y= -0.0384 Z= 0.0000 Tot= 0.0868 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7621 YY= -17.5229 ZZ= -22.9934 XY= 0.0370 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6640 YY= 1.9032 ZZ= -3.5673 XY= 0.0370 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2090 YYY= 0.4889 ZZZ= 0.0000 XYY= -0.0154 XXY= -1.0412 XXZ= 0.0001 XZZ= -0.5588 YZZ= -0.1060 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.6522 YYYY= -49.4390 ZZZZ= -24.1527 XXXY= -2.4668 XXXZ= -0.0002 YYYX= 1.2098 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -39.1982 XXZZ= -40.8669 YYZZ= -14.5812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1618 N-N= 6.120862607151D+01 E-N=-5.816243799290D+02 KE= 1.716127459808D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.15500 174.24868 62.17626 58.12310 2 H(1) -0.01937 -86.59811 -30.90036 -28.88602 3 H(1) -0.01853 -82.81300 -29.54974 -27.62344 4 C(13) -0.19592 -220.25314 -78.59180 -73.46854 5 H(1) 0.01534 68.58611 24.47323 22.87787 6 H(1) -0.02932 -131.07058 -46.76924 -43.72044 7 H(1) -0.02914 -130.26264 -46.48095 -43.45094 8 C(13) 0.29499 331.62783 118.33305 110.61914 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.291105 -0.295789 0.586894 2 Atom 0.037550 -0.028961 -0.008589 3 Atom -0.038649 0.049690 -0.011041 4 Atom 0.230501 0.252736 -0.483237 5 Atom 0.045228 -0.045752 0.000524 6 Atom 0.034947 -0.012242 -0.022706 7 Atom -0.062694 0.086663 -0.023968 8 Atom -0.425742 -0.447266 0.873008 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.023936 0.000009 0.000003 2 Atom 0.043496 -0.000001 -0.000001 3 Atom 0.006056 0.000000 0.000000 4 Atom -0.033538 0.000001 0.000000 5 Atom -0.005075 0.000000 0.000000 6 Atom -0.076588 0.000000 0.000000 7 Atom 0.010003 0.000000 0.000000 8 Atom 0.003065 -0.000003 -0.000001 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3175 -42.605 -15.203 -14.212 -0.6718 0.7407 0.0000 1 C(13) Bbb -0.2694 -36.150 -12.899 -12.058 0.7407 0.6718 0.0000 Bcc 0.5869 78.756 28.102 26.270 0.0000 0.0000 1.0000 Baa -0.0505 -26.922 -9.607 -8.980 -0.4431 0.8965 0.0000 2 H(1) Bbb -0.0086 -4.583 -1.635 -1.529 0.0000 0.0000 1.0000 Bcc 0.0590 31.505 11.242 10.509 0.8965 0.4431 0.0000 Baa -0.0391 -20.842 -7.437 -6.952 0.9977 -0.0681 0.0000 3 H(1) Bbb -0.0110 -5.891 -2.102 -1.965 0.0000 0.0000 1.0000 Bcc 0.0501 26.733 9.539 8.917 0.0681 0.9977 0.0000 Baa -0.4832 -64.846 -23.139 -21.630 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2063 27.682 9.878 9.234 0.8108 0.5854 0.0000 Bcc 0.2770 37.164 13.261 12.397 -0.5854 0.8108 0.0000 Baa -0.0460 -24.562 -8.764 -8.193 0.0555 0.9985 0.0000 5 H(1) Bbb 0.0005 0.280 0.100 0.093 0.0000 0.0000 1.0000 Bcc 0.0455 24.282 8.665 8.100 0.9985 -0.0555 0.0000 Baa -0.0688 -36.701 -13.096 -12.242 0.5940 0.8045 0.0000 6 H(1) Bbb -0.0227 -12.115 -4.323 -4.041 0.0000 0.0000 1.0000 Bcc 0.0915 48.816 17.419 16.283 0.8045 -0.5940 0.0000 Baa -0.0634 -33.807 -12.063 -11.277 0.9978 -0.0665 0.0000 7 H(1) Bbb -0.0240 -12.788 -4.563 -4.266 0.0000 0.0000 1.0000 Bcc 0.0873 46.595 16.626 15.542 0.0665 0.9978 0.0000 Baa -0.4477 -60.076 -21.437 -20.039 -0.1383 0.9904 0.0000 8 C(13) Bbb -0.4253 -57.073 -20.365 -19.038 0.9904 0.1383 0.0000 Bcc 0.8730 117.149 41.802 39.077 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- 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 -0.006189806 0.005866861 -0.018221524 2 1 0.007434812 -0.015024189 0.004822451 3 1 0.000652766 0.006167013 0.016432754 4 6 0.030906567 -0.077443440 -0.012025204 5 1 0.003557570 -0.005836504 0.005195923 6 1 -0.020200669 0.022604030 -0.052041365 7 1 -0.004508441 0.033687479 0.049634153 8 6 -0.011652800 0.029978749 0.006202811 ------------------------------------------------------------------- Cartesian Forces: Max 0.077443440 RMS 0.026226226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.093504491 RMS 0.026467563 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. Eigenvalues --- 0.00230 0.00230 0.01456 0.02681 0.02681 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20635 0.22000 0.26185 0.26185 0.33875 Eigenvalues --- 0.33875 0.37230 0.539301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.81778897D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.07823218 RMS(Int)= 0.00712138 Iteration 2 RMS(Cart)= 0.00955668 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 4 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 2.07542 -0.01703 0.00000 -0.02850 -0.02850 2.04692 R2 2.07542 -0.01727 0.00000 -0.02891 -0.02891 2.04650 R3 2.56096 -0.00439 0.00000 -0.00488 -0.00488 2.55607 R4 2.02201 0.00101 0.00000 0.00157 0.00157 2.02357 R5 3.11805 -0.09350 0.00000 -0.23487 -0.23487 2.88318 R6 2.22988 -0.06023 0.00000 -0.12504 -0.12504 2.10483 R7 2.22988 -0.06013 0.00000 -0.12485 -0.12485 2.10503 A1 1.99956 0.00482 0.00000 0.01468 0.01468 2.01423 A2 2.14180 -0.00303 0.00000 -0.00923 -0.00923 2.13256 A3 2.14183 -0.00179 0.00000 -0.00544 -0.00544 2.13639 A4 2.09241 0.00667 0.00000 0.02160 0.02160 2.11401 A5 2.09836 0.00390 0.00000 0.00931 0.00931 2.10767 A6 2.09241 -0.01057 0.00000 -0.03091 -0.03091 2.06151 A7 2.09440 0.00156 0.00000 0.00474 0.00474 2.09914 A8 2.09440 -0.00270 0.00000 -0.00823 -0.00823 2.08617 A9 2.09440 0.00115 0.00000 0.00349 0.00349 2.09789 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.093504 0.000450 NO RMS Force 0.026468 0.000300 NO Maximum Displacement 0.198999 0.001800 NO RMS Displacement 0.086948 0.001200 NO Predicted change in Energy=-2.843161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056537 1.343766 -1.200170 2 1 0 -2.492865 2.333868 -1.251175 3 1 0 -2.013997 0.805824 -2.139113 4 6 0 -1.597038 0.817682 -0.041867 5 1 0 -1.649330 1.368061 0.875205 6 1 0 -0.612360 -1.006139 0.951020 7 1 0 -0.922147 -1.174239 -0.947786 8 6 0 -0.988237 -0.580880 -0.007357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083183 0.000000 3 H 1.082962 1.831029 0.000000 4 C 1.352616 2.136294 2.138326 0.000000 5 H 2.115086 2.483108 3.087913 1.070828 0.000000 6 H 3.497902 4.420589 3.846650 2.298203 2.591887 7 H 2.773245 3.855647 2.555786 2.289960 3.211757 8 C 2.503663 3.508097 2.742173 1.525715 2.239270 6 7 8 6 H 0.000000 7 H 1.931241 0.000000 8 C 1.113829 1.113934 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 1.218170 -0.228105 -0.000002 2 1 0 2.195562 0.238788 0.000012 3 1 0 1.220562 -1.311064 -0.000001 4 6 0 0.074600 0.494263 -0.000001 5 1 0 0.096199 1.564873 -0.000001 6 1 0 -2.221886 0.405406 0.000002 7 1 0 -1.335224 -1.310263 0.000002 8 6 0 -1.285305 -0.197448 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 49.6774683 9.9406937 8.2831889 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.4000425807 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.2746 S= 0.7347 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 and R2 ints in memory in canonical form, NReq=1317638. SCF Done: E(UHF) = -115.810210485 A.U. after 17 cycles Convg = 0.9303D-08 -V/T = 2.0047 = 0.0000 = 0.0000 = 0.5000 = 0.9948 S= 0.6157 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9948, after 0.7627 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 -0.008946789 0.013046733 -0.016564301 2 1 0.003046406 -0.006108038 0.002080083 3 1 0.000837680 0.001380666 0.007115828 4 6 0.029256063 -0.067016578 0.002069885 5 1 0.000561966 -0.000511013 0.001698694 6 1 -0.009225616 0.009610414 -0.025291520 7 1 -0.001307491 0.014318204 0.024120933 8 6 -0.014222219 0.035279611 0.004770398 ------------------------------------------------------------------- Cartesian Forces: Max 0.067016578 RMS 0.019428324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064070444 RMS 0.015875160 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= -3.15D-02 DEPred=-2.84D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01492 0.02681 0.02681 Eigenvalues --- 0.13174 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16584 0.22136 0.26184 0.28870 0.33875 Eigenvalues --- 0.34438 0.37234 0.562041000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.09914436D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.87023. Iteration 1 RMS(Cart)= 0.05764852 RMS(Int)= 0.02378810 Iteration 2 RMS(Cart)= 0.03238377 RMS(Int)= 0.00007692 Iteration 3 RMS(Cart)= 0.00009116 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04692 -0.00691 -0.02481 0.00882 -0.01599 2.03093 R2 2.04650 -0.00682 -0.02516 0.00995 -0.01521 2.03129 R3 2.55607 0.01127 -0.00425 0.04563 0.04138 2.59745 R4 2.02357 0.00116 0.00136 0.00328 0.00464 2.02821 R5 2.88318 -0.06407 -0.20439 -0.11171 -0.31610 2.56709 R6 2.10483 -0.02854 -0.10882 0.02127 -0.08755 2.01728 R7 2.10503 -0.02807 -0.10865 0.02424 -0.08440 2.02063 A1 2.01423 0.00298 0.01277 0.00211 0.01488 2.02911 A2 2.13256 -0.00067 -0.00804 0.01229 0.00425 2.13681 A3 2.13639 -0.00231 -0.00474 -0.01439 -0.01913 2.11726 A4 2.11401 -0.00249 0.01879 -0.06397 -0.04518 2.06883 A5 2.10767 0.00792 0.00810 0.04808 0.05618 2.16385 A6 2.06151 -0.00543 -0.02689 0.01589 -0.01100 2.05051 A7 2.09914 0.00156 0.00412 0.00746 0.01158 2.11072 A8 2.08617 0.00010 -0.00716 0.01889 0.01173 2.09790 A9 2.09789 -0.00167 0.00304 -0.02635 -0.02332 2.07457 D1 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D2 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14157 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.064070 0.000450 NO RMS Force 0.015875 0.000300 NO Maximum Displacement 0.166590 0.001800 NO RMS Displacement 0.083084 0.001200 NO Predicted change in Energy=-1.812265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.045421 1.315952 -1.204408 2 1 0 -2.471789 2.302439 -1.213655 3 1 0 -2.014359 0.802415 -2.148205 4 6 0 -1.563286 0.732038 -0.057291 5 1 0 -1.616510 1.285135 0.860963 6 1 0 -0.658630 -0.917983 0.909611 7 1 0 -0.943981 -1.100574 -0.898748 8 6 0 -1.018535 -0.511478 -0.009508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074724 0.000000 3 H 1.074913 1.825568 0.000000 4 C 1.374514 2.151445 2.140173 0.000000 5 H 2.109662 2.463828 3.073499 1.073285 0.000000 6 H 3.373831 4.262268 3.761384 2.115626 2.402838 7 H 2.673237 3.743509 2.515595 2.109515 3.039817 8 C 2.412837 3.388222 2.700371 1.358444 2.084014 6 7 8 6 H 0.000000 7 H 1.839818 0.000000 8 C 1.067501 1.069271 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 -1.208892 0.189123 -0.000002 2 1 0 -2.139091 -0.349172 0.000012 3 1 0 -1.280096 1.261675 0.000001 4 6 0 0.010182 -0.445815 -0.000001 5 1 0 0.029346 -1.518929 -0.000001 6 1 0 2.123167 -0.340139 0.000002 7 1 0 1.235480 1.271363 0.000001 8 6 0 1.203908 0.202558 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5245288 10.6898754 8.9640661 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.7996223714 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.2021 S= 0.7050 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 and R2 ints in memory in canonical form, NReq=1317638. SCF Done: E(UHF) = -115.821813983 A.U. after 16 cycles Convg = 0.4885D-08 -V/T = 2.0009 = 0.0000 = 0.0000 = 0.5000 = 0.9521 S= 0.5964 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9521, after 0.7574 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 -0.007439515 0.010489786 -0.014540949 2 1 0.000921359 -0.001349177 0.001695991 3 1 0.000470356 -0.000769662 0.000692503 4 6 -0.005074216 0.016388024 0.009830010 5 1 -0.001022255 0.002772081 0.000847795 6 1 0.002014513 -0.003924328 0.001618500 7 1 0.001767784 -0.004684440 -0.001232997 8 6 0.008361973 -0.018922283 0.001089147 ------------------------------------------------------------------- Cartesian Forces: Max 0.018922283 RMS 0.007251096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030123717 RMS 0.007216977 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.16D-02 DEPred=-1.81D-02 R= 6.40D-01 SS= 1.41D+00 RLast= 3.52D-01 DXNew= 8.4853D-01 1.0550D+00 Trust test= 6.40D-01 RLast= 3.52D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01468 0.02681 0.02681 Eigenvalues --- 0.15442 0.16000 0.16000 0.16006 0.16146 Eigenvalues --- 0.21149 0.26183 0.26517 0.32324 0.33895 Eigenvalues --- 0.34516 0.37343 0.582071000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27203025D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.17907. Iteration 1 RMS(Cart)= 0.03139789 RMS(Int)= 0.00016319 Iteration 2 RMS(Cart)= 0.00019030 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 -0.00162 0.00286 -0.00989 -0.00703 2.02391 R2 2.03129 -0.00023 0.00272 -0.00642 -0.00369 2.02760 R3 2.59745 0.01582 -0.00741 0.03077 0.02336 2.62082 R4 2.02821 0.00220 -0.00083 0.00588 0.00505 2.03326 R5 2.56709 0.03012 0.05660 0.01399 0.07059 2.63768 R6 2.01728 0.00357 0.01568 -0.02185 -0.00618 2.01111 R7 2.02063 0.00373 0.01511 -0.02065 -0.00554 2.01509 A1 2.02911 0.00191 -0.00266 0.01591 0.01325 2.04236 A2 2.13681 -0.00156 -0.00076 -0.00823 -0.00899 2.12783 A3 2.11726 -0.00035 0.00343 -0.00769 -0.00426 2.11300 A4 2.06883 -0.00360 0.00809 -0.02391 -0.01582 2.05301 A5 2.16385 0.00285 -0.01006 0.02465 0.01459 2.17844 A6 2.05051 0.00074 0.00197 -0.00074 0.00123 2.05174 A7 2.11072 0.00171 -0.00207 0.01252 0.01045 2.12117 A8 2.09790 0.00274 -0.00210 0.01580 0.01370 2.11160 A9 2.07457 -0.00446 0.00418 -0.02832 -0.02415 2.05042 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 Item Value Threshold Converged? Maximum Force 0.030124 0.000450 NO RMS Force 0.007217 0.000300 NO Maximum Displacement 0.075816 0.001800 NO RMS Displacement 0.031416 0.001200 NO Predicted change in Energy=-1.576751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.056652 1.336406 -1.216500 2 1 0 -2.478941 2.320625 -1.210255 3 1 0 -2.026304 0.825007 -2.159257 4 6 0 -1.568239 0.740799 -0.063188 5 1 0 -1.626240 1.303568 0.852020 6 1 0 -0.647401 -0.942207 0.913639 7 1 0 -0.922103 -1.140694 -0.875816 8 6 0 -1.006633 -0.535562 -0.001885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071006 0.000000 3 H 1.072959 1.828212 0.000000 4 C 1.386876 2.154296 2.147189 0.000000 5 H 2.113081 2.452444 3.075201 1.075955 0.000000 6 H 3.422800 4.302504 3.803566 2.152822 2.450598 7 H 2.745777 3.810030 2.594314 2.148923 3.075003 8 C 2.466191 3.433024 2.746841 1.395800 2.120252 6 7 8 6 H 0.000000 7 H 1.821265 0.000000 8 C 1.064233 1.066342 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 -1.231031 -0.197850 0.000000 2 1 0 -2.155007 0.343743 0.000000 3 1 0 -1.293886 -1.268966 0.000001 4 6 0 -0.003186 0.446993 0.000000 5 1 0 -0.004667 1.522947 0.000001 6 1 0 2.147491 0.350922 0.000006 7 1 0 1.300416 -1.261366 0.000004 8 6 0 1.235160 -0.197023 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 55.3057374 10.2693053 8.6610924 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9753232585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.1687 S= 0.6911 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 and R2 ints in memory in canonical form, NReq=1317638. SCF Done: E(UHF) = -115.822885519 A.U. after 16 cycles Convg = 0.5419D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9771 S= 0.6078 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9771, after 0.7591 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 0.000668270 -0.002101834 -0.001174007 2 1 -0.000144633 0.000881215 0.001165924 3 1 0.000132135 -0.000670195 -0.000776789 4 6 0.001751153 -0.002843184 0.002621114 5 1 0.000087919 -0.000195543 0.000018259 6 1 0.001880837 -0.001786282 0.005524893 7 1 0.000424697 -0.003271263 -0.004886250 8 6 -0.004800377 0.009987087 -0.002493144 ------------------------------------------------------------------- Cartesian Forces: Max 0.009987087 RMS 0.003085904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006070298 RMS 0.002207237 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.07D-03 DEPred=-1.58D-03 R= 6.80D-01 SS= 1.41D+00 RLast= 8.55D-02 DXNew= 1.4270D+00 2.5642D-01 Trust test= 6.80D-01 RLast= 8.55D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01456 0.02681 0.02681 Eigenvalues --- 0.13851 0.16000 0.16004 0.16038 0.16101 Eigenvalues --- 0.21246 0.26183 0.32189 0.33801 0.35445 Eigenvalues --- 0.37229 0.42174 0.565201000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.27906125D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.17399. Iteration 1 RMS(Cart)= 0.00761089 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00002056 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 2.02391 0.00087 0.00122 0.00005 0.00127 2.02518 R2 2.02760 0.00101 0.00064 0.00108 0.00172 2.02932 R3 2.62082 -0.00039 -0.00406 0.00353 -0.00054 2.62028 R4 2.03326 -0.00009 -0.00088 0.00087 -0.00001 2.03325 R5 2.63768 -0.00559 -0.01228 0.00165 -0.01064 2.62704 R6 2.01111 0.00607 0.00107 0.01614 0.01721 2.02832 R7 2.01509 0.00589 0.00096 0.01564 0.01661 2.03170 A1 2.04236 0.00096 -0.00231 0.00713 0.00482 2.04718 A2 2.12783 -0.00143 0.00156 -0.00933 -0.00776 2.12006 A3 2.11300 0.00047 0.00074 0.00220 0.00294 2.11594 A4 2.05301 0.00135 0.00275 0.00441 0.00716 2.06017 A5 2.17844 -0.00230 -0.00254 -0.00704 -0.00958 2.16885 A6 2.05174 0.00095 -0.00021 0.00263 0.00242 2.05416 A7 2.12117 -0.00078 -0.00182 -0.00204 -0.00385 2.11731 A8 2.11160 0.00029 -0.00238 0.00342 0.00104 2.11264 A9 2.05042 0.00049 0.00420 -0.00138 0.00282 2.05324 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14158 0.00000 0.00000 -0.00010 -0.00010 3.14150 D6 -0.00001 0.00000 0.00000 0.00009 0.00010 0.00009 D7 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D8 3.14158 0.00000 0.00000 0.00010 0.00010 -3.14150 Item Value Threshold Converged? Maximum Force 0.006070 0.000450 NO RMS Force 0.002207 0.000300 NO Maximum Displacement 0.022322 0.001800 NO RMS Displacement 0.007621 0.001200 NO Predicted change in Energy=-1.566860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.054842 1.332062 -1.216796 2 1 0 -2.476931 2.317080 -1.207985 3 1 0 -2.023382 0.818206 -2.159218 4 6 0 -1.568363 0.742600 -0.059858 5 1 0 -1.625509 1.303873 0.856316 6 1 0 -0.647445 -0.939738 0.918534 7 1 0 -0.926103 -1.136858 -0.887628 8 6 0 -1.009937 -0.529283 -0.004607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071679 0.000000 3 H 1.073870 1.832259 0.000000 4 C 1.386591 2.150042 2.149435 0.000000 5 H 2.117290 2.452111 3.080199 1.075951 0.000000 6 H 3.420743 4.298368 3.802122 2.153044 2.448320 7 H 2.734588 3.799656 2.577448 2.151758 3.080208 8 C 2.454758 3.420814 2.735900 1.390172 2.116738 6 7 8 6 H 0.000000 7 H 1.838132 0.000000 8 C 1.073342 1.075129 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 -1.226797 0.198374 0.000002 2 1 0 -2.148879 -0.347759 0.000019 3 1 0 -1.289413 1.270417 -0.000009 4 6 0 -0.001283 -0.450277 -0.000003 5 1 0 0.001485 -1.526225 0.000008 6 1 0 2.149487 -0.351338 0.000059 7 1 0 1.288034 1.272431 0.000050 8 6 0 1.227961 0.198982 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7531073 10.3533855 8.7069661 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0255856115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.2038 S= 0.7057 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 and R2 ints in memory in canonical form, NReq=1317638. SCF Done: E(UHF) = -115.823031870 A.U. after 16 cycles Convg = 0.5541D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9745 S= 0.6066 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9745, 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 -0.000419291 0.000520576 -0.000969466 2 1 -0.000168320 0.000465914 0.000160645 3 1 0.000121852 -0.000258267 0.000053125 4 6 0.000911607 -0.001544083 0.001234814 5 1 -0.000134873 0.000115575 -0.000420358 6 1 -0.000212539 0.000076846 -0.000875371 7 1 0.000039549 0.000319843 0.000897834 8 6 -0.000137985 0.000303596 -0.000081224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544083 RMS 0.000596365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001103524 RMS 0.000427442 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 Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.46D-04 DEPred=-1.57D-04 R= 9.34D-01 SS= 1.41D+00 RLast= 3.09D-02 DXNew= 1.4270D+00 9.2710D-02 Trust test= 9.34D-01 RLast= 3.09D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01460 0.02681 0.02681 Eigenvalues --- 0.12568 0.15973 0.16002 0.16061 0.16612 Eigenvalues --- 0.21337 0.26181 0.33646 0.33827 0.36170 Eigenvalues --- 0.37642 0.42359 0.557521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40133834D-05 EMin= 2.29999999D-03 Quartic linear search produced a step of -0.07694. Iteration 1 RMS(Cart)= 0.00171029 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02518 0.00050 -0.00010 0.00121 0.00112 2.02630 R2 2.02932 0.00008 -0.00013 0.00033 0.00019 2.02951 R3 2.62028 0.00110 0.00004 0.00339 0.00343 2.62371 R4 2.03325 -0.00029 0.00000 -0.00044 -0.00044 2.03281 R5 2.62704 -0.00077 0.00082 -0.00392 -0.00310 2.62394 R6 2.02832 -0.00085 -0.00132 -0.00058 -0.00190 2.02642 R7 2.03170 -0.00092 -0.00128 -0.00083 -0.00210 2.02960 A1 2.04718 0.00030 -0.00037 0.00319 0.00282 2.05000 A2 2.12006 -0.00003 0.00060 -0.00171 -0.00111 2.11895 A3 2.11594 -0.00027 -0.00023 -0.00148 -0.00171 2.11423 A4 2.06017 -0.00043 -0.00055 -0.00286 -0.00341 2.05676 A5 2.16885 0.00015 0.00074 0.00040 0.00114 2.17000 A6 2.05416 0.00028 -0.00019 0.00245 0.00227 2.05643 A7 2.11731 0.00022 0.00030 0.00123 0.00153 2.11884 A8 2.11264 0.00016 -0.00008 0.00206 0.00198 2.11462 A9 2.05324 -0.00038 -0.00022 -0.00329 -0.00351 2.04973 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 3.14150 0.00000 0.00001 0.00103 0.00104 -3.14064 D6 0.00009 0.00000 -0.00001 -0.00107 -0.00108 -0.00099 D7 -0.00009 0.00000 0.00001 0.00100 0.00101 0.00092 D8 -3.14150 0.00000 -0.00001 -0.00110 -0.00110 3.14058 Item Value Threshold Converged? Maximum Force 0.001104 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.004574 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-8.011950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055248 1.332670 -1.217558 2 1 0 -2.477443 2.318262 -1.206485 3 1 0 -2.023322 0.818202 -2.159747 4 6 0 -1.567639 0.741394 -0.059845 5 1 0 -1.626037 1.304464 0.854874 6 1 0 -0.647735 -0.940447 0.917227 7 1 0 -0.925562 -1.137773 -0.885208 8 6 0 -1.009526 -0.528829 -0.004500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072270 0.000000 3 H 1.073972 1.834425 0.000000 4 C 1.388405 2.151521 2.150147 0.000000 5 H 2.116599 2.449874 3.079322 1.075719 0.000000 6 H 3.421325 4.298508 3.801691 2.151623 2.449611 7 H 2.736738 3.802069 2.579799 2.150524 3.079460 8 C 2.455651 3.421327 2.736305 1.388531 2.116500 6 7 8 6 H 0.000000 7 H 1.834365 0.000000 8 C 1.072335 1.074016 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 1.227827 0.198551 0.000022 2 1 0 2.149278 -0.349802 0.000184 3 1 0 1.289655 1.270742 -0.000098 4 6 0 0.000081 -0.449761 -0.000031 5 1 0 -0.000062 -1.525480 0.000108 6 1 0 -2.149230 -0.350036 0.000615 7 1 0 -1.290144 1.270725 0.000568 8 6 0 -1.227824 0.198519 -0.000220 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8257669 10.3463863 8.7038491 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0253136492 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.1118 S= 0.6670 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=1317638. SCF Done: E(UHF) = -115.823039936 A.U. after 16 cycles Convg = 0.8270D-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 -0.000017370 0.000006813 -0.000085587 2 1 0.000000786 -0.000005776 -0.000012632 3 1 0.000002720 -0.000000076 0.000014757 4 6 0.000035309 0.000041438 0.000198057 5 1 0.000003993 -0.000034441 -0.000091327 6 1 0.000012602 0.000029327 -0.000048458 7 1 0.000006434 0.000077205 0.000004430 8 6 -0.000044473 -0.000114490 0.000020762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198057 RMS 0.000059418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000108058 RMS 0.000045361 Search for a local minimum. Step number 6 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 6 DE= -8.07D-06 DEPred=-8.01D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 9.17D-03 DXNew= 1.4270D+00 2.7514D-02 Trust test= 1.01D+00 RLast= 9.17D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00234 0.01456 0.02681 0.02681 Eigenvalues --- 0.13038 0.15924 0.16014 0.16069 0.16536 Eigenvalues --- 0.21506 0.26183 0.33679 0.34075 0.36221 Eigenvalues --- 0.36983 0.40866 0.550831000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.62159389D-07. DIIS coeffs: 1.00534 -0.00534 Iteration 1 RMS(Cart)= 0.00353253 RMS(Int)= 0.00004104 Iteration 2 RMS(Cart)= 0.00002871 RMS(Int)= 0.00003007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02630 -0.00001 0.00001 0.00012 0.00013 2.02642 R2 2.02951 -0.00001 0.00000 0.00001 0.00001 2.02952 R3 2.62371 0.00007 0.00002 0.00049 0.00051 2.62421 R4 2.03281 -0.00010 0.00000 -0.00030 -0.00031 2.03251 R5 2.62394 0.00000 -0.00002 -0.00032 -0.00033 2.62361 R6 2.02642 -0.00005 -0.00001 -0.00022 -0.00023 2.02619 R7 2.02960 -0.00005 -0.00001 -0.00024 -0.00025 2.02935 A1 2.05000 0.00000 0.00002 0.00029 0.00031 2.05031 A2 2.11895 0.00002 -0.00001 -0.00002 -0.00002 2.11893 A3 2.11423 -0.00002 -0.00001 -0.00027 -0.00028 2.11395 A4 2.05676 0.00004 -0.00002 -0.00018 -0.00020 2.05657 A5 2.17000 -0.00011 0.00001 -0.00044 -0.00043 2.16956 A6 2.05643 0.00007 0.00001 0.00062 0.00063 2.05706 A7 2.11884 0.00004 0.00001 0.00038 0.00030 2.11914 A8 2.11462 -0.00007 0.00001 -0.00021 -0.00029 2.11433 A9 2.04973 0.00003 -0.00002 -0.00012 -0.00023 2.04950 D1 0.00001 0.00000 0.00000 -0.00015 -0.00015 -0.00014 D2 3.14158 0.00000 0.00000 0.00019 0.00019 -3.14141 D3 -3.14158 0.00000 0.00000 -0.00016 -0.00016 3.14144 D4 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00017 D5 -3.14064 -0.00003 0.00001 -0.01195 -0.01194 3.13060 D6 -0.00099 0.00003 -0.00001 0.01296 0.01296 0.01197 D7 0.00092 -0.00002 0.00001 -0.01161 -0.01160 -0.01068 D8 3.14058 0.00003 -0.00001 0.01331 0.01330 -3.12931 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.010700 0.001800 NO RMS Displacement 0.003533 0.001200 NO Predicted change in Energy=-8.220336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055309 1.332528 -1.217528 2 1 0 -2.474534 2.319468 -1.207238 3 1 0 -2.024736 0.816985 -2.159178 4 6 0 -1.569481 0.740575 -0.059089 5 1 0 -1.626189 1.304674 0.854913 6 1 0 -0.644680 -0.939495 0.916221 7 1 0 -0.922395 -1.135684 -0.886007 8 6 0 -1.015188 -0.531109 -0.003337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072337 0.000000 3 H 1.073976 1.834656 0.000000 4 C 1.388675 2.151806 2.150226 0.000000 5 H 2.116584 2.449890 3.079192 1.075556 0.000000 6 H 3.421235 4.298638 3.801033 2.151540 2.450186 7 H 2.735959 3.801368 2.578572 2.150084 3.079200 8 C 2.455454 3.421236 2.735725 1.388355 2.116604 6 7 8 6 H 0.000000 7 H 1.834023 0.000000 8 C 1.072214 1.073885 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 -1.227784 0.198621 0.000240 2 1 0 -2.149357 -0.349652 0.002191 3 1 0 -1.289153 1.270842 -0.001238 4 6 0 0.000106 -0.449995 -0.000343 5 1 0 -0.000119 -1.525550 0.001358 6 1 0 2.149277 -0.349338 0.007088 7 1 0 1.289406 1.270620 0.006917 8 6 0 1.227668 0.198554 -0.002616 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8091489 10.3481575 8.7047358 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0267636557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 1.1120 S= 0.6670 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=1317638. SCF Done: E(UHF) = -115.823032118 A.U. after 16 cycles Convg = 0.7285D-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 0.000001854 -0.000037793 0.000074152 2 1 0.000011123 -0.000061328 -0.000025942 3 1 -0.000007815 0.000029476 0.000005079 4 6 -0.000215316 0.000111839 -0.000057284 5 1 -0.000067159 -0.000046815 0.000043210 6 1 -0.000323375 -0.000141203 0.000121507 7 1 -0.000394115 -0.000166907 0.000001166 8 6 0.000994802 0.000312731 -0.000161888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994802 RMS 0.000251600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000395892 RMS 0.000146462 Search for a local minimum. Step number 7 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 6 7 DE= 7.82D-06 DEPred=-8.22D-07 R=-9.51D+00 Trust test=-9.51D+00 RLast= 2.50D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.01422 0.02669 0.02681 0.02797 Eigenvalues --- 0.04298 0.15797 0.16009 0.16080 0.16493 Eigenvalues --- 0.21024 0.26166 0.28495 0.33722 0.34602 Eigenvalues --- 0.36726 0.41400 0.548251000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.82734270D-06. DIIS coeffs: 0.08686 0.92845 -0.01531 Iteration 1 RMS(Cart)= 0.00323598 RMS(Int)= 0.00002369 Iteration 2 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02642 -0.00006 -0.00010 0.00001 -0.00009 2.02633 R2 2.02952 -0.00002 0.00000 -0.00001 -0.00002 2.02950 R3 2.62421 -0.00008 -0.00041 0.00012 -0.00029 2.62392 R4 2.03251 0.00002 0.00027 -0.00025 0.00002 2.03253 R5 2.62361 0.00010 0.00026 0.00003 0.00029 2.62390 R6 2.02619 0.00005 0.00018 -0.00007 0.00011 2.02630 R7 2.02935 0.00006 0.00019 -0.00007 0.00013 2.02948 A1 2.05031 -0.00003 -0.00024 -0.00003 -0.00026 2.05005 A2 2.11893 0.00002 0.00000 0.00013 0.00014 2.11906 A3 2.11395 0.00001 0.00023 -0.00011 0.00013 2.11408 A4 2.05657 0.00005 0.00013 0.00015 0.00028 2.05685 A5 2.16956 -0.00004 0.00041 -0.00052 -0.00011 2.16946 A6 2.05706 -0.00001 -0.00054 0.00037 -0.00017 2.05688 A7 2.11914 0.00000 -0.00025 0.00021 -0.00003 2.11911 A8 2.11433 -0.00004 0.00029 -0.00043 -0.00013 2.11419 A9 2.04950 0.00005 0.00015 0.00023 0.00038 2.04989 D1 -0.00014 0.00002 0.00013 0.00000 0.00014 0.00000 D2 -3.14141 -0.00004 -0.00018 0.00000 -0.00018 3.14159 D3 3.14144 0.00003 0.00015 0.00000 0.00015 -3.14159 D4 0.00017 -0.00003 -0.00016 0.00000 -0.00017 0.00000 D5 3.13060 0.00035 0.01092 -0.00009 0.01083 3.14143 D6 0.01197 -0.00034 -0.01185 -0.00026 -0.01211 -0.00014 D7 -0.01068 0.00029 0.01061 -0.00009 0.01052 -0.00016 D8 -3.12931 -0.00040 -0.01216 -0.00026 -0.01242 3.14146 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009778 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-7.981233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055163 1.332534 -1.217474 2 1 0 -2.477213 2.318214 -1.206860 3 1 0 -2.023118 0.817664 -2.159433 4 6 0 -1.567786 0.741451 -0.059429 5 1 0 -1.626161 1.304647 0.855036 6 1 0 -0.647305 -0.940635 0.916860 7 1 0 -0.925751 -1.137022 -0.885560 8 6 0 -1.010014 -0.528910 -0.004383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834460 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116629 2.450107 3.079245 1.075567 0.000000 6 H 3.421220 4.298703 3.801060 2.151706 2.450159 7 H 2.735771 3.801173 2.578326 2.150200 3.079285 8 C 2.455381 3.421218 2.735668 1.388508 2.116641 6 7 8 6 H 0.000000 7 H 1.834344 0.000000 8 C 1.072271 1.073952 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 -1.227695 0.198610 0.000011 2 1 0 -2.149357 -0.349426 0.000000 3 1 0 -1.289096 1.270820 0.000042 4 6 0 -0.000005 -0.450051 -0.000014 5 1 0 -0.000033 -1.525618 -0.000044 6 1 0 2.149346 -0.349417 0.000127 7 1 0 1.289229 1.270773 -0.000097 8 6 0 1.227686 0.198586 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8034036 10.3487048 8.7049255 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0267635262 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 7.50D-01 NAtFMM= 80 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 = 0.9746 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=1317638. SCF Done: E(UHF) = -115.823040104 A.U. after 11 cycles Convg = 0.4015D-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 -0.000011564 0.000014890 -0.000013081 2 1 0.000006717 -0.000019737 -0.000008412 3 1 -0.000001046 0.000005636 0.000007401 4 6 -0.000004019 0.000010232 0.000005814 5 1 0.000003942 0.000001766 0.000005869 6 1 -0.000005778 0.000003499 -0.000001837 7 1 -0.000004025 0.000011649 -0.000011297 8 6 0.000015773 -0.000027935 0.000015544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027935 RMS 0.000011043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020870 RMS 0.000009558 Search for a local minimum. Step number 8 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 6 7 8 DE= -7.99D-06 DEPred=-7.98D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 7.1352D-01 6.9037D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00233 0.01424 0.02676 0.02681 0.03059 Eigenvalues --- 0.12885 0.13999 0.15995 0.16041 0.16552 Eigenvalues --- 0.19831 0.26168 0.33064 0.33651 0.36201 Eigenvalues --- 0.36416 0.39710 0.526211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 1.11022 -0.00979 -0.11003 0.00959 Iteration 1 RMS(Cart)= 0.00062121 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02633 -0.00002 -0.00001 -0.00005 -0.00005 2.02628 R2 2.02950 -0.00001 0.00000 -0.00002 -0.00003 2.02948 R3 2.62392 0.00001 -0.00001 0.00005 0.00004 2.62396 R4 2.03253 0.00001 -0.00002 0.00002 -0.00001 2.03252 R5 2.62390 0.00001 0.00003 0.00001 0.00004 2.62394 R6 2.02630 0.00000 0.00001 -0.00004 -0.00003 2.02627 R7 2.02948 0.00000 0.00001 -0.00001 0.00000 2.02948 A1 2.05005 -0.00001 -0.00003 -0.00002 -0.00005 2.05000 A2 2.11906 0.00001 0.00002 0.00006 0.00008 2.11915 A3 2.11408 0.00000 0.00000 -0.00004 -0.00004 2.11404 A4 2.05685 0.00001 0.00004 0.00002 0.00007 2.05691 A5 2.16946 -0.00002 -0.00007 -0.00006 -0.00012 2.16933 A6 2.05688 0.00000 0.00002 0.00003 0.00005 2.05694 A7 2.11911 0.00001 0.00001 0.00005 0.00006 2.11916 A8 2.11419 -0.00002 -0.00006 -0.00010 -0.00017 2.11403 A9 2.04989 0.00001 0.00005 0.00006 0.00011 2.04999 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 3.14143 0.00000 -0.00002 0.00150 0.00149 -3.14027 D6 -0.00014 0.00000 -0.00002 0.00129 0.00127 0.00113 D7 -0.00016 0.00000 -0.00002 0.00151 0.00149 0.00133 D8 3.14146 0.00000 -0.00002 0.00130 0.00127 -3.14046 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001696 0.001800 YES RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-1.303366D-08 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) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,8) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0723 -DE/DX = 0.0 ! ! R7 R(7,8) 1.074 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4589 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4134 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1277 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8487 -DE/DX = 0.0 ! ! A5 A(1,4,8) 124.3006 -DE/DX = 0.0 ! ! A6 A(5,4,8) 117.8507 -DE/DX = 0.0 ! ! A7 A(4,8,6) 121.4158 -DE/DX = 0.0 ! ! A8 A(4,8,7) 121.1344 -DE/DX = 0.0 ! ! A9 A(6,8,7) 117.4498 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,8) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,8,6) -180.0093 -DE/DX = 0.0 ! ! D6 D(1,4,8,7) -0.0078 -DE/DX = 0.0 ! ! D7 D(5,4,8,6) -0.0093 -DE/DX = 0.0 ! ! D8 D(5,4,8,7) -180.0078 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.055163 1.332534 -1.217474 2 1 0 -2.477213 2.318214 -1.206860 3 1 0 -2.023118 0.817664 -2.159433 4 6 0 -1.567786 0.741451 -0.059429 5 1 0 -1.626161 1.304647 0.855036 6 1 0 -0.647305 -0.940635 0.916860 7 1 0 -0.925751 -1.137022 -0.885560 8 6 0 -1.010014 -0.528910 -0.004383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072289 0.000000 3 H 1.073967 1.834460 0.000000 4 C 1.388519 2.151706 2.150152 0.000000 5 H 2.116629 2.450107 3.079245 1.075567 0.000000 6 H 3.421220 4.298703 3.801060 2.151706 2.450159 7 H 2.735771 3.801173 2.578326 2.150200 3.079285 8 C 2.455381 3.421218 2.735668 1.388508 2.116641 6 7 8 6 H 0.000000 7 H 1.834344 0.000000 8 C 1.072271 1.073952 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 -1.227695 0.198610 0.000011 2 1 0 -2.149357 -0.349426 0.000000 3 1 0 -1.289096 1.270820 0.000042 4 6 0 -0.000005 -0.450051 -0.000014 5 1 0 -0.000033 -1.525618 -0.000044 6 1 0 2.149346 -0.349417 0.000127 7 1 0 1.289229 1.270773 -0.000097 8 6 0 1.227686 0.198586 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8034036 10.3487048 8.7049255 ********************************************************************** 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 -11.16513 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65682 -0.60322 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46076 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28172 0.30867 0.32954 0.37779 Alpha virt. eigenvalues -- 0.39119 0.53008 0.58434 0.87935 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02667 1.08347 1.12329 Alpha virt. eigenvalues -- 1.12846 1.30905 1.34489 1.38285 1.41030 Alpha virt. eigenvalues -- 1.56115 1.60755 1.73851 1.82611 2.07170 Beta occ. eigenvalues -- -11.18024 -11.15335 -11.15309 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74873 -0.64757 -0.59272 -0.52853 -0.50413 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13005 0.27092 0.28821 0.31855 0.34896 Beta virt. eigenvalues -- 0.38796 0.39229 0.53164 0.59061 0.88560 Beta virt. eigenvalues -- 0.90774 1.00469 1.03562 1.09282 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31475 1.35479 1.38390 Beta virt. eigenvalues -- 1.41727 1.56674 1.61111 1.74688 1.86434 Beta virt. eigenvalues -- 2.06955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343589 0.389380 0.392800 0.386964 -0.036116 0.002233 2 H 0.389380 0.463693 -0.020249 -0.045925 -0.001181 -0.000043 3 H 0.392800 -0.020249 0.465828 -0.051644 0.001809 0.000019 4 C 0.386964 -0.045925 -0.051644 5.309712 0.398693 -0.045921 5 H -0.036116 -0.001181 0.001809 0.398693 0.444030 -0.001181 6 H 0.002233 -0.000043 0.000019 -0.045921 -0.001181 0.463705 7 H 0.001489 0.000019 0.001593 -0.051632 0.001809 -0.020260 8 C -0.089405 0.002233 0.001490 0.386990 -0.036113 0.389378 7 8 1 C 0.001489 -0.089405 2 H 0.000019 0.002233 3 H 0.001593 0.001490 4 C -0.051632 0.386990 5 H 0.001809 -0.036113 6 H -0.020260 0.389378 7 H 0.465832 0.392798 8 C 0.392798 5.343557 Mulliken atomic charges: 1 1 C -0.390934 2 H 0.212074 3 H 0.208353 4 C -0.287238 5 H 0.228251 6 H 0.212070 7 H 0.208352 8 C -0.390928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029493 4 C -0.058986 8 C 0.029494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159774 -0.018092 -0.018444 -0.008410 -0.004159 -0.000020 2 H -0.018092 -0.074777 0.002513 0.002571 0.000210 0.000005 3 H -0.018444 0.002513 -0.072380 0.002703 -0.000001 -0.000010 4 C -0.008410 0.002571 0.002703 -0.881478 0.015426 0.002571 5 H -0.004159 0.000210 -0.000001 0.015426 0.050414 0.000210 6 H -0.000020 0.000005 -0.000010 0.002571 0.000210 -0.074774 7 H 0.000024 -0.000010 -0.000069 0.002702 -0.000001 0.002514 8 C -0.030212 -0.000020 0.000024 -0.008406 -0.004158 -0.018092 7 8 1 C 0.000024 -0.030212 2 H -0.000010 -0.000020 3 H -0.000069 0.000024 4 C 0.002702 -0.008406 5 H -0.000001 -0.004158 6 H 0.002514 -0.018092 7 H -0.072377 -0.018443 8 C -0.018443 1.159746 Mulliken atomic spin densities: 1 1 C 1.080461 2 H -0.087600 3 H -0.085664 4 C -0.872321 5 H 0.057942 6 H -0.087597 7 H -0.085660 8 C 1.080439 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1731 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= -17.6635 ZZ= -22.3676 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4983 YY= 1.6029 ZZ= -3.1012 XY= 0.0003 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= 0.4369 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.9621 XXZ= 0.0005 XZZ= 0.0001 YZZ= -0.0200 YYZ= -0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9657 YYYY= -45.4728 ZZZZ= -23.3131 XXXY= 0.0018 XXXZ= 0.0012 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -34.6753 XXZZ= -35.6066 YYZZ= -13.2319 XXYZ= -0.0004 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 6.502676352616D+01 E-N=-5.939323937539D+02 KE= 1.727144703338D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18468 207.61525 74.08228 69.25299 2 H(1) -0.02193 -98.03960 -34.98296 -32.70249 3 H(1) -0.02146 -95.93859 -34.23327 -32.00167 4 C(13) -0.16276 -182.97167 -65.28884 -61.03278 5 H(1) 0.01482 66.25440 23.64122 22.10009 6 H(1) -0.02193 -98.03486 -34.98128 -32.70091 7 H(1) -0.02146 -95.93464 -34.23186 -32.00035 8 C(13) 0.18467 207.60614 74.07903 69.24995 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367582 -0.365507 0.733089 2 Atom 0.032158 -0.022609 -0.009549 3 Atom -0.055476 0.067068 -0.011591 4 Atom 0.260061 0.218548 -0.478609 5 Atom 0.042089 -0.037912 -0.004177 6 Atom 0.032161 -0.022613 -0.009547 7 Atom -0.055476 0.067065 -0.011590 8 Atom -0.367578 -0.365500 0.733078 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014907 0.000023 -0.000035 2 Atom 0.063096 0.000002 -0.000001 3 Atom -0.003685 0.000001 0.000001 4 Atom 0.000001 -0.000002 0.000019 5 Atom -0.000003 0.000000 -0.000001 6 Atom -0.063094 0.000010 -0.000004 7 Atom 0.003704 -0.000004 -0.000007 8 Atom -0.014913 -0.000078 0.000107 -------------------------------------------------------- --------------------------------------------------------------------------------- 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 0.7312 -0.6821 0.0000 1 C(13) Bbb -0.3516 -47.181 -16.836 -15.738 0.6821 0.7312 0.0000 Bcc 0.7331 98.373 35.102 32.814 0.0000 0.0000 1.0000 Baa -0.0640 -34.152 -12.186 -11.392 -0.5486 0.8361 0.0000 2 H(1) Bbb -0.0095 -5.095 -1.818 -1.699 0.0000 0.0000 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8361 0.5486 0.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 0.0300 0.0000 3 H(1) Bbb -0.0116 -6.185 -2.207 -2.063 0.0000 0.0000 1.0000 Bcc 0.0672 35.843 12.790 11.956 -0.0300 0.9995 0.0000 Baa -0.4786 -64.225 -22.917 -21.423 0.0000 0.0000 1.0000 4 C(13) Bbb 0.2185 29.327 10.465 9.782 0.0000 1.0000 0.0000 Bcc 0.2601 34.898 12.452 11.641 1.0000 0.0000 0.0000 Baa -0.0379 -20.228 -7.218 -6.747 0.0000 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.229 -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 -34.152 -12.186 -11.392 0.5486 0.8361 0.0000 6 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0001 0.0001 1.0000 Bcc 0.0736 39.246 14.004 13.091 0.8361 -0.5486 0.0001 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 -0.0302 0.0001 7 H(1) Bbb -0.0116 -6.184 -2.206 -2.063 -0.0001 0.0001 1.0000 Bcc 0.0672 35.843 12.790 11.956 0.0302 0.9995 -0.0001 Baa -0.3815 -51.192 -18.267 -17.076 0.7313 0.6821 0.0000 8 C(13) Bbb -0.3516 -47.180 -16.835 -15.738 -0.6821 0.7313 -0.0001 Bcc 0.7331 98.372 35.102 32.813 -0.0001 0.0001 1.0000 --------------------------------------------------------------------------------- 1|1|UNPC-CH-LAPTOP-09|FOpt|UHF|3-21G|C3H5(2)|NM607|10-Dec-2009|0||# op t hf/3-21g geom=connectivity||allyl fragment optimization||0,2|C,-2.05 51634066,1.3325336844,-1.2174737828|H,-2.4772130158,2.3182136836,-1.20 68604554|H,-2.0231181435,0.8176642149,-2.1594327925|C,-1.5677860905,0. 7414508206,-0.0594285299|H,-1.6261610288,1.3046474436,0.8550362154|H,- 0.6473045496,-0.9406354139,0.9168600705|H,-0.9257512749,-1.1370218027, -0.8855599672|C,-1.0100141051,-0.5289096371,-0.0043830369||Version=IA3 2W-G09RevA.02|State=2-A|HF=-115.8230401|S2=0.974625|S2-1=0.|S2A=0.7589 71|RMSD=4.015e-009|RMSF=1.104e-005|Dipole=-0.0006124,0.006002,0.009760 4|Quadrupole=-1.6756855,0.6187459,1.0569397,-1.2029141,0.5578447,0.276 3573|PG=C01 [X(C3H5)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 16:30:26 2009.