Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/51661/Gau-23389.inp -scrdir=/home/scan-user-1/run/51661/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 23390. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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: EM64L-G09RevB.01 12-Aug-2010 12-Dec-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.433655.cx1b/rwf -------------------------------- # 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; -------------------------- C3H5 optimisation HF/3-21G -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -4.16309 1.0515 0. H -3.80642 1.5559 -0.87365 H -5.23309 1.05152 0. C -3.64975 1.77746 1.2574 H -4.00802 1.27419 2.13106 C -2.10975 1.775 1.25881 H -1.75148 2.27794 0.38497 H -1.75308 2.27973 2.13228 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) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9786 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 179.9786 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 179.9786 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -60.0214 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 -4.163090 1.051502 0.000000 2 1 0 -3.806417 1.555900 -0.873652 3 1 0 -5.233090 1.051515 0.000000 4 6 0 -3.649748 1.777458 1.257405 5 1 0 -4.008017 1.274190 2.131055 6 6 0 -2.109751 1.775002 1.258813 7 1 0 -1.751482 2.277943 0.384974 8 1 0 -1.753077 2.279726 2.132276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468154 1.070000 0.000000 6 C 2.514809 2.733878 3.444313 1.540000 2.148263 7 H 2.732803 2.515600 3.711324 2.148263 3.024610 8 H 3.444314 3.711567 4.262111 2.148263 2.468979 6 7 8 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 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 1.257342 -0.251772 -0.163071 2 1 0 1.258210 -1.186332 0.357983 3 1 0 2.131024 0.305724 0.102972 4 6 0 -0.000017 0.549602 0.222216 5 1 0 0.000094 1.484986 -0.297358 6 6 0 -1.257467 -0.251557 -0.163224 7 1 0 -1.257389 -1.187099 0.356064 8 1 0 -2.131087 0.305078 0.104815 --------------------------------------------------------------------- Rotational constants (GHZ): 42.1787893 9.7729207 8.3058259 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 62.1914782670 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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=1317702. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.734794815 A.U. after 16 cycles Convg = 0.6864D-08 -V/T = 2.0032 = 0.0000 = 0.0000 = 0.5000 = 1.3260 S= 0.7554 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.3260, after 0.7897 ********************************************************************** 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 -- -11.19257 -11.19223 -11.18409 -1.04525 -0.94048 Alpha occ. eigenvalues -- -0.76352 -0.62689 -0.57245 -0.49353 -0.48362 Alpha occ. eigenvalues -- -0.46698 -0.40096 Alpha virt. eigenvalues -- 0.15618 0.28688 0.31873 0.33774 0.35714 Alpha virt. eigenvalues -- 0.37401 0.43026 0.45160 0.86929 0.93770 Alpha virt. eigenvalues -- 0.95729 0.98614 0.99795 1.05894 1.08890 Alpha virt. eigenvalues -- 1.12621 1.24792 1.31921 1.36041 1.37879 Alpha virt. eigenvalues -- 1.40590 1.41580 1.77293 1.95244 2.12214 Beta occ. eigenvalues -- -11.20730 -11.16758 -11.16725 -1.03469 -0.86584 Beta occ. eigenvalues -- -0.76427 -0.61395 -0.55431 -0.48939 -0.47210 Beta occ. eigenvalues -- -0.43988 Beta virt. eigenvalues -- 0.13427 0.16798 0.29421 0.32982 0.34705 Beta virt. eigenvalues -- 0.36415 0.39949 0.42970 0.46006 0.88314 Beta virt. eigenvalues -- 0.96898 0.98169 1.01236 1.05536 1.07430 Beta virt. eigenvalues -- 1.10210 1.11191 1.26824 1.31831 1.37195 Beta virt. eigenvalues -- 1.38888 1.40488 1.42788 1.79329 1.99325 Beta virt. eigenvalues -- 2.10898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.475900 0.364557 0.365183 0.315018 -0.052507 -0.095479 2 H 0.364557 0.521534 -0.035837 -0.053741 0.003400 -0.002965 3 H 0.365183 -0.035837 0.518962 -0.050443 -0.002244 0.003979 4 C 0.315018 -0.053741 -0.050443 5.483465 0.371020 0.315021 5 H -0.052507 0.003400 -0.002244 0.371020 0.509414 -0.052508 6 C -0.095479 -0.002965 0.003979 0.315021 -0.052508 5.475850 7 H -0.002973 0.003009 -0.000040 -0.053743 0.003401 0.364575 8 H 0.003980 -0.000041 -0.000081 -0.050455 -0.002235 0.365160 7 8 1 C -0.002973 0.003980 2 H 0.003009 -0.000041 3 H -0.000040 -0.000081 4 C -0.053743 -0.050455 5 H 0.003401 -0.002235 6 C 0.364575 0.365160 7 H 0.521563 -0.035843 8 H -0.035843 0.518976 Mulliken atomic charges: 1 1 C -0.373677 2 H 0.200083 3 H 0.200521 4 C -0.276142 5 H 0.222257 6 C -0.373633 7 H 0.200051 8 H 0.200540 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026926 4 C -0.053885 6 C 0.026958 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.285055 -0.025363 -0.025637 0.002570 -0.010291 -0.030628 2 H -0.025363 -0.071991 0.008561 0.010708 -0.000029 0.000433 3 H -0.025637 0.008561 -0.069998 0.010555 0.000327 0.000116 4 C 0.002570 0.010708 0.010555 -1.228102 0.027181 0.002564 5 H -0.010291 -0.000029 0.000327 0.027181 0.061612 -0.010312 6 C -0.030628 0.000433 0.000116 0.002564 -0.010312 1.285109 7 H 0.000432 -0.000257 -0.000016 0.010700 -0.000028 -0.025366 8 H 0.000116 -0.000016 0.000007 0.010567 0.000327 -0.025652 7 8 1 C 0.000432 0.000116 2 H -0.000257 -0.000016 3 H -0.000016 0.000007 4 C 0.010700 0.010567 5 H -0.000028 0.000327 6 C -0.025366 -0.025652 7 H -0.071959 0.008564 8 H 0.008564 -0.069993 Mulliken atomic spin densities: 1 1 C 1.196254 2 H -0.077954 3 H -0.076085 4 C -1.153257 5 H 0.068787 6 C 1.196265 7 H -0.077930 8 H -0.076080 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 187.5237 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= 0.1082 Z= 0.5850 Tot= 0.5950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2109 YY= -19.1761 ZZ= -21.8016 XY= 0.0012 XZ= -0.0011 YZ= -1.1218 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8519 YY= 0.8868 ZZ= -1.7387 XY= 0.0012 XZ= -0.0011 YZ= -1.1218 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0006 ZZZ= 0.7989 XYY= 0.0002 XXY= 1.1465 XXZ= 2.5503 XZZ= 0.0009 YZZ= -0.1511 YYZ= 0.4359 XYZ= -0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.1347 YYYY= -54.2051 ZZZZ= -27.8383 XXXY= 0.0048 XXXZ= -0.0112 YYYX= 0.0043 YYYZ= -3.5143 ZZZX= -0.0005 ZZZY= -1.5185 XXYY= -38.4525 XXZZ= -36.3540 YYZZ= -13.8619 XXYZ= -0.8414 YYXZ= 0.0010 ZZXY= -0.0017 N-N= 6.219147826696D+01 E-N=-5.851274589479D+02 KE= 1.723714205693D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.36970 415.61308 148.30108 138.63360 2 H(1) -0.01651 -73.78721 -26.32911 -24.61276 3 H(1) -0.01583 -70.74527 -25.24367 -23.59808 4 C(13) -0.34674 -389.80499 -139.09211 -130.02495 5 H(1) 0.01503 67.19333 23.97625 22.41328 6 C(13) 0.36980 415.72143 148.33974 138.66974 7 H(1) -0.01650 -73.73631 -26.31095 -24.59579 8 H(1) -0.01583 -70.77049 -25.25267 -23.60650 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.344241 -0.348077 0.692318 2 Atom -0.054531 0.038795 0.015737 3 Atom 0.022292 -0.016074 -0.006219 4 Atom 0.300896 0.287373 -0.588269 5 Atom 0.054822 -0.027760 -0.027062 6 Atom -0.344276 -0.348671 0.692947 7 Atom -0.054501 0.038965 0.015537 8 Atom 0.022274 -0.016202 -0.006072 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.011076 0.068442 0.144559 2 Atom 0.009685 0.006917 -0.053187 3 Atom 0.067443 0.031849 0.020999 4 Atom -0.000022 0.000065 -0.105904 5 Atom -0.000001 0.000011 0.050308 6 Atom -0.010821 -0.067429 0.142560 7 Atom -0.009759 -0.006840 -0.053132 8 Atom -0.067359 -0.032012 0.021038 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3679 -49.375 -17.618 -16.470 -0.0893 0.9876 -0.1289 1 C(13) Bbb -0.3486 -46.781 -16.693 -15.604 0.9939 0.0799 -0.0764 Bcc 0.7166 96.155 34.311 32.074 0.0652 0.1349 0.9887 Baa -0.0588 -31.353 -11.187 -10.458 0.9399 -0.2306 -0.2519 2 H(1) Bbb -0.0230 -12.272 -4.379 -4.094 0.3407 0.5821 0.7383 Bcc 0.0818 43.625 15.566 14.552 0.0237 0.7798 -0.6256 Baa -0.0671 -35.815 -12.780 -11.947 -0.6123 0.7891 0.0481 3 H(1) Bbb -0.0214 -11.420 -4.075 -3.809 -0.2676 -0.2642 0.9266 Bcc 0.0885 47.236 16.855 15.756 0.7439 0.5545 0.3730 Baa -0.6009 -80.634 -28.772 -26.897 -0.0001 0.1184 0.9930 4 C(13) Bbb 0.3000 40.257 14.365 13.428 0.0333 0.9924 -0.1183 Bcc 0.3009 40.377 14.408 13.468 0.9994 -0.0331 0.0040 Baa -0.0777 -41.468 -14.797 -13.832 0.0001 0.7096 -0.7047 5 H(1) Bbb 0.0229 12.217 4.359 4.075 -0.0002 0.7047 0.7096 Bcc 0.0548 29.250 10.437 9.757 1.0000 0.0001 0.0002 Baa -0.3680 -49.380 -17.620 -16.472 0.0895 0.9878 -0.1270 6 C(13) Bbb -0.3485 -46.767 -16.688 -15.600 0.9939 -0.0804 0.0754 Bcc 0.7165 96.147 34.308 32.071 -0.0642 0.1330 0.9890 Baa -0.0587 -31.335 -11.181 -10.452 0.9399 0.2308 0.2517 7 H(1) Bbb -0.0230 -12.278 -4.381 -4.095 -0.3405 0.5805 0.7396 Bcc 0.0817 43.613 15.562 14.548 -0.0246 0.7809 -0.6242 Baa -0.0671 -35.822 -12.782 -11.949 0.6121 0.7892 0.0490 8 H(1) Bbb -0.0214 -11.419 -4.075 -3.809 0.2687 -0.2658 0.9258 Bcc 0.0885 47.241 16.857 15.758 0.7437 -0.5536 -0.3747 --------------------------------------------------------------------------------- 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 -0.011805499 0.084962235 0.042963477 2 1 0.011740529 -0.014235083 -0.015101364 3 1 -0.010023998 -0.022038727 -0.003759423 4 6 0.064989114 -0.104577972 -0.045892603 5 1 -0.015689757 0.017439720 0.015581425 6 6 -0.071099278 0.064096506 0.006489110 7 1 0.015108245 -0.013051910 -0.012988157 8 1 0.016780644 -0.012594768 0.012707535 ------------------------------------------------------------------- Cartesian Forces: Max 0.104577972 RMS 0.040211214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039268453 RMS 0.022193054 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 --- 0.00237 0.00237 0.03513 0.05087 0.05087 Eigenvalues --- 0.11701 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23482 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.72132305D-02 EMin= 2.36824073D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.06597773 RMS(Int)= 0.00989810 Iteration 2 RMS(Cart)= 0.00757937 RMS(Int)= 0.00808144 Iteration 3 RMS(Cart)= 0.00002507 RMS(Int)= 0.00808142 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00808142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00953 0.00000 0.01528 0.01528 2.03729 R2 2.02201 0.01002 0.00000 0.01607 0.01607 2.03807 R3 2.91018 -0.03927 0.00000 -0.07850 -0.07850 2.83168 R4 2.02201 0.00977 0.00000 0.01566 0.01566 2.03767 R5 2.91018 -0.03927 0.00000 -0.07850 -0.07850 2.83168 R6 2.02201 0.00953 0.00000 0.01528 0.01528 2.03728 R7 2.02201 0.01003 0.00000 0.01607 0.01607 2.03808 A1 1.91063 0.00000 0.00000 0.05205 0.03615 1.94678 A2 1.91063 0.02563 0.00000 0.10549 0.09447 2.00510 A3 1.91063 0.02887 0.00000 0.11552 0.10456 2.01520 A4 1.91063 0.00264 0.00000 0.06408 0.05300 1.96364 A5 1.91063 0.03806 0.00000 0.11123 0.10256 2.01319 A6 1.91063 0.00265 0.00000 0.06413 0.05306 1.96369 A7 1.91063 0.02561 0.00000 0.10543 0.09441 2.00504 A8 1.91063 0.02889 0.00000 0.11560 0.10464 2.01527 A9 1.91063 0.00000 0.00000 0.05206 0.03615 1.94678 D1 3.13965 0.00288 0.00000 0.00948 0.01243 -3.13110 D2 -1.04914 0.03106 0.00000 0.19538 0.20285 -0.84629 D3 1.04526 -0.03049 0.00000 -0.18961 -0.19707 0.84818 D4 3.13965 -0.00231 0.00000 -0.00371 -0.00666 3.13300 D5 1.04682 -0.03103 0.00000 -0.19511 -0.20258 0.84424 D6 3.14122 0.00234 0.00000 0.00400 0.00694 -3.13503 D7 3.14122 -0.00286 0.00000 -0.00924 -0.01219 3.12903 D8 -1.04757 0.03051 0.00000 0.18987 0.19733 -0.85024 Item Value Threshold Converged? Maximum Force 0.039268 0.000450 NO RMS Force 0.022193 0.000300 NO Maximum Displacement 0.126017 0.001800 NO RMS Displacement 0.062386 0.001200 NO Predicted change in Energy=-3.938697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.198169 1.113050 0.004129 2 1 0 -3.823185 1.526047 -0.918417 3 1 0 -5.272386 1.018386 -0.012101 4 6 0 -3.623824 1.721961 1.247002 5 1 0 -4.016957 1.274207 2.145707 6 6 0 -2.130357 1.841687 1.271614 7 1 0 -1.695309 2.274001 0.384989 8 1 0 -1.714485 2.273898 2.167949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078086 0.000000 3 H 1.078502 1.783062 0.000000 4 C 1.498459 2.183384 2.190460 0.000000 5 H 2.155265 3.080556 2.509519 1.078289 0.000000 6 C 2.532445 2.785953 3.492578 1.498461 2.155304 7 H 2.785170 2.605026 3.811788 2.183343 3.080546 8 H 3.492617 3.812027 4.357475 2.190514 2.510230 6 7 8 6 C 0.000000 7 H 1.078084 0.000000 8 H 1.078504 1.783063 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 1.266177 -0.227609 -0.126600 2 1 0 1.302814 -1.237578 0.248752 3 1 0 2.178689 0.306883 0.085076 4 6 0 -0.000011 0.513125 0.179110 5 1 0 0.000104 1.513970 -0.222160 6 6 0 -1.266268 -0.227445 -0.126723 7 1 0 -1.302211 -1.238063 0.246942 8 1 0 -2.178785 0.306361 0.086668 --------------------------------------------------------------------- Rotational constants (GHZ): 46.1925731 9.6569039 8.2119324 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 62.4842907706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.3038 S= 0.7465 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=1317702. SCF Done: E(UHF) = -115.772905998 A.U. after 14 cycles Convg = 0.7876D-08 -V/T = 2.0040 = 0.0000 = 0.0000 = 0.5000 = 1.2176 S= 0.7114 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.2176, after 0.7773 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 -0.004917625 0.064057530 0.031750342 2 1 0.007575248 -0.011332211 -0.003253120 3 1 0.000783374 -0.013517513 0.001538216 4 6 0.050135754 -0.078632602 -0.036590532 5 1 -0.009456670 0.016956906 0.005696522 6 6 -0.054408854 0.046637621 0.001322338 7 1 0.005451199 -0.012059485 -0.004518040 8 1 0.004837574 -0.012110245 0.004054273 ------------------------------------------------------------------- Cartesian Forces: Max 0.078632602 RMS 0.029917862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042163781 RMS 0.016051360 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= -3.81D-02 DEPred=-3.94D-02 R= 9.68D-01 SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D-01 1.4462D+00 Trust test= 9.68D-01 RLast= 4.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.543 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07585255 RMS(Int)= 0.08131162 Iteration 2 RMS(Cart)= 0.02868375 RMS(Int)= 0.04140611 Iteration 3 RMS(Cart)= 0.00433770 RMS(Int)= 0.04126442 Iteration 4 RMS(Cart)= 0.00013402 RMS(Int)= 0.04126410 Iteration 5 RMS(Cart)= 0.00000858 RMS(Int)= 0.04126410 Iteration 6 RMS(Cart)= 0.00000056 RMS(Int)= 0.04126410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03729 0.00108 0.03056 0.00000 0.03056 2.06785 R2 2.03807 0.00038 0.03213 0.00000 0.03213 2.07021 R3 2.83168 -0.04216 -0.15700 0.00000 -0.15700 2.67467 R4 2.03767 0.00115 0.03133 0.00000 0.03133 2.06900 R5 2.83168 -0.04216 -0.15699 0.00000 -0.15699 2.67469 R6 2.03728 0.00108 0.03055 0.00000 0.03055 2.06784 R7 2.03808 0.00038 0.03214 0.00000 0.03214 2.07022 A1 1.94678 0.00162 0.07230 0.00000 -0.00225 1.94453 A2 2.00510 0.00999 0.18894 0.00000 0.11901 2.12411 A3 2.01520 0.00959 0.20913 0.00000 0.13938 2.15458 A4 1.96364 0.00140 0.10601 0.00000 0.04994 2.01357 A5 2.01319 0.01783 0.20512 0.00000 0.15268 2.16588 A6 1.96369 0.00140 0.10611 0.00000 0.05005 2.01374 A7 2.00504 0.00997 0.18882 0.00000 0.11887 2.12391 A8 2.01527 0.00960 0.20928 0.00000 0.13953 2.15480 A9 1.94678 0.00162 0.07230 0.00000 -0.00226 1.94452 D1 -3.13110 0.00148 0.02486 0.00000 0.03040 -3.10070 D2 -0.84629 0.02200 0.40570 0.00000 0.42212 -0.42417 D3 0.84818 -0.02167 -0.39415 0.00000 -0.41057 0.43762 D4 3.13300 -0.00114 -0.01331 0.00000 -0.01885 3.11414 D5 0.84424 -0.02197 -0.40516 0.00000 -0.42160 0.42265 D6 -3.13503 0.00117 0.01388 0.00000 0.01941 -3.11562 D7 3.12903 -0.00145 -0.02437 0.00000 -0.02990 3.09914 D8 -0.85024 0.02169 0.39467 0.00000 0.41111 -0.43913 Item Value Threshold Converged? Maximum Force 0.042164 0.000450 NO RMS Force 0.016051 0.000300 NO Maximum Displacement 0.212174 0.001800 NO RMS Displacement 0.092306 0.001200 NO Predicted change in Energy=-3.298431D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.232954 1.225328 0.028104 2 1 0 -3.849934 1.481387 -0.964434 3 1 0 -5.296391 0.964762 -0.008542 4 6 0 -3.570602 1.635880 1.209640 5 1 0 -4.021667 1.288916 2.144997 6 6 0 -2.191122 1.944872 1.279413 7 1 0 -1.627923 2.263007 0.396812 8 1 0 -1.684079 2.239085 2.204883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094259 0.000000 3 H 1.095507 1.809106 0.000000 4 C 1.415376 2.197383 2.216464 0.000000 5 H 2.128361 3.120112 2.523435 1.094868 0.000000 6 C 2.500519 2.828662 3.501733 1.415384 2.128476 7 H 2.828235 2.720525 3.912468 2.197267 3.120099 8 H 3.501832 3.912749 4.424019 2.216604 2.524030 6 7 8 6 C 0.000000 7 H 1.094253 0.000000 8 H 1.095513 1.809101 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 -1.250234 0.194645 -0.056731 2 1 0 -1.360435 1.273537 0.089049 3 1 0 -2.211931 -0.321770 0.035951 4 6 0 0.000003 -0.452062 0.091473 5 1 0 -0.000134 -1.526836 -0.117332 6 6 0 1.250285 0.194559 -0.056808 7 1 0 1.360089 1.273665 0.087633 8 1 0 2.212088 -0.321450 0.037094 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7930408 9.8511812 8.3798390 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 63.7622986474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.4115 S= 0.7890 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=1317702. SCF Done: E(UHF) = -115.810040809 A.U. after 15 cycles Convg = 0.9920D-08 -V/T = 2.0041 = 0.0000 = 0.0000 = 0.5000 = 1.0313 S= 0.6320 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0313, after 0.7633 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 -0.010138399 0.025966349 -0.011474978 2 1 0.003688255 -0.005429633 0.013499728 3 1 0.015474560 -0.001453027 0.010055815 4 6 0.013080352 -0.042733586 0.003220789 5 1 -0.000247745 0.015434986 -0.008443800 6 6 0.000557184 0.029741974 -0.004974013 7 1 -0.009710904 -0.010109258 0.005305173 8 1 -0.012703303 -0.011417805 -0.007188712 ------------------------------------------------------------------- Cartesian Forces: Max 0.042733586 RMS 0.014820674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019847248 RMS 0.010129713 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00692 0.00718 0.02436 Eigenvalues --- 0.15155 0.15305 0.16000 0.16000 0.16015 Eigenvalues --- 0.20222 0.25818 0.28519 0.37220 0.37230 Eigenvalues --- 0.37230 0.37230 0.37944 RFO step: Lambda=-1.81473437D-02 EMin= 2.36808162D-03 Quartic linear search produced a step of 0.50722. Iteration 1 RMS(Cart)= 0.08260068 RMS(Int)= 0.07471731 Iteration 2 RMS(Cart)= 0.02990579 RMS(Int)= 0.02251092 Iteration 3 RMS(Cart)= 0.00263179 RMS(Int)= 0.02239867 Iteration 4 RMS(Cart)= 0.00001653 RMS(Int)= 0.02239864 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.02239864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06785 -0.01222 0.01550 -0.05071 -0.03521 2.03264 R2 2.07021 -0.01501 0.01630 -0.06059 -0.04429 2.02591 R3 2.67467 -0.01984 -0.07963 -0.01998 -0.09962 2.57505 R4 2.06900 -0.01200 0.01589 -0.05008 -0.03419 2.03481 R5 2.67469 -0.01985 -0.07963 -0.02000 -0.09963 2.57505 R6 2.06784 -0.01222 0.01550 -0.05069 -0.03519 2.03265 R7 2.07022 -0.01502 0.01630 -0.06062 -0.04431 2.02591 A1 1.94453 0.01088 -0.00114 0.11221 0.08289 2.02742 A2 2.12411 -0.00193 0.06036 -0.03014 0.00222 2.12633 A3 2.15458 -0.00704 0.07070 -0.07355 -0.03086 2.12373 A4 2.01357 0.00393 0.02533 0.07347 0.04945 2.06302 A5 2.16588 -0.00375 0.07744 -0.03711 -0.00901 2.15687 A6 2.01374 0.00392 0.02539 0.07333 0.04936 2.06310 A7 2.12391 -0.00192 0.06029 -0.03002 0.00230 2.12621 A8 2.15480 -0.00705 0.07077 -0.07377 -0.03098 2.12382 A9 1.94452 0.01089 -0.00115 0.11220 0.08289 2.02742 D1 -3.10070 -0.00153 0.01542 -0.13349 -0.11650 3.06599 D2 -0.42417 0.00965 0.21410 0.15497 0.37020 -0.05397 D3 0.43762 -0.00998 -0.20825 -0.18479 -0.39417 0.04345 D4 3.11414 0.00120 -0.00956 0.10366 0.09253 -3.07651 D5 0.42265 -0.00962 -0.21384 -0.15356 -0.36853 0.05412 D6 -3.11562 -0.00118 0.00984 -0.10260 -0.09118 3.07638 D7 3.09914 0.00156 -0.01516 0.13495 0.11821 -3.06584 D8 -0.43913 0.01000 0.20852 0.18591 0.39556 -0.04358 Item Value Threshold Converged? Maximum Force 0.019847 0.000450 NO RMS Force 0.010130 0.000300 NO Maximum Displacement 0.227113 0.001800 NO RMS Displacement 0.095037 0.001200 NO Predicted change in Energy=-1.568364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.204324 1.285852 0.045313 2 1 0 -3.776081 1.505197 -0.916698 3 1 0 -5.231442 0.978680 0.046575 4 6 0 -3.524674 1.515697 1.203800 5 1 0 -4.034583 1.341533 2.136058 6 6 0 -2.243215 1.977042 1.246983 7 1 0 -1.703194 2.235930 0.353485 8 1 0 -1.757160 2.203305 2.175355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075625 0.000000 3 H 1.072067 1.822962 0.000000 4 C 1.362660 2.135375 2.130871 0.000000 5 H 2.098364 3.068050 2.435175 1.076776 0.000000 6 C 2.401604 2.693294 3.371529 1.362660 2.098410 7 H 2.693189 2.538542 3.758112 2.135313 3.068043 8 H 3.371559 3.758216 4.254650 2.130923 2.435333 6 7 8 6 C 0.000000 7 H 1.075632 0.000000 8 H 1.072063 1.822961 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 -1.200796 0.196146 -0.011749 2 1 0 -1.269319 1.268781 0.029817 3 1 0 -2.127299 -0.339508 0.051464 4 6 0 0.000003 -0.447984 -0.007118 5 1 0 -0.000043 -1.524388 0.021173 6 6 0 1.200808 0.196133 -0.011782 7 1 0 1.269223 1.268777 0.029920 8 1 0 2.127351 -0.339432 0.051515 --------------------------------------------------------------------- Rotational constants (GHZ): 55.1806191 10.7559302 9.0047970 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 65.8643713016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.0113 S= 0.6231 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=1317702. SCF Done: E(UHF) = -115.821199042 A.U. after 14 cycles Convg = 0.6970D-08 -V/T = 2.0009 = 0.0000 = 0.0000 = 0.5000 = 0.9505 S= 0.5957 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9505, after 0.7573 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 -0.018346249 -0.000645675 -0.022360244 2 1 0.001763765 -0.001962802 0.001340749 3 1 -0.000150786 -0.002251553 0.000403714 4 6 -0.008809680 -0.003469107 0.016370034 5 1 0.000829919 -0.001422359 -0.000527147 6 6 0.024692041 0.014537675 0.003994608 7 1 -0.000754635 -0.002856629 -0.000200321 8 1 0.000775625 -0.001929550 0.000978607 ------------------------------------------------------------------- Cartesian Forces: Max 0.024692041 RMS 0.009270611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026693130 RMS 0.007935496 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 3 4 DE= -1.12D-02 DEPred=-1.57D-02 R= 7.11D-01 SS= 1.41D+00 RLast= 8.23D-01 DXNew= 8.4853D-01 2.4687D+00 Trust test= 7.11D-01 RLast= 8.23D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00285 0.00299 0.01782 Eigenvalues --- 0.15468 0.15998 0.16000 0.16000 0.16044 Eigenvalues --- 0.20361 0.28519 0.31841 0.37186 0.37230 Eigenvalues --- 0.37230 0.37230 0.38818 RFO step: Lambda=-6.52472750D-03 EMin= 2.36823986D-03 Quartic linear search produced a step of -0.12975. Iteration 1 RMS(Cart)= 0.06974265 RMS(Int)= 0.00850502 Iteration 2 RMS(Cart)= 0.00751336 RMS(Int)= 0.00484586 Iteration 3 RMS(Cart)= 0.00002725 RMS(Int)= 0.00484580 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00484580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 -0.00090 0.00457 -0.01935 -0.01478 2.01786 R2 2.02591 0.00079 0.00575 -0.01868 -0.01293 2.01298 R3 2.57505 0.02669 0.01293 0.07410 0.08702 2.66208 R4 2.03481 -0.00062 0.00444 -0.01862 -0.01419 2.02063 R5 2.57505 0.02669 0.01293 0.07409 0.08702 2.66207 R6 2.03265 -0.00090 0.00457 -0.01934 -0.01478 2.01787 R7 2.02591 0.00079 0.00575 -0.01868 -0.01293 2.01297 A1 2.02742 0.00133 -0.01076 0.05616 0.03613 2.06356 A2 2.12633 -0.00158 -0.00029 -0.01118 -0.02063 2.10569 A3 2.12373 0.00060 0.00400 -0.01510 -0.02026 2.10347 A4 2.06302 -0.00263 -0.00642 0.00497 0.00267 2.06569 A5 2.15687 0.00529 0.00117 -0.01039 -0.00511 2.15176 A6 2.06310 -0.00264 -0.00640 0.00487 0.00258 2.06568 A7 2.12621 -0.00157 -0.00030 -0.01102 -0.02051 2.10570 A8 2.12382 0.00059 0.00402 -0.01520 -0.02038 2.10344 A9 2.02742 0.00133 -0.01076 0.05620 0.03614 2.06356 D1 3.06599 0.00264 0.01512 0.14786 0.16237 -3.05482 D2 -0.05397 0.00143 -0.04803 0.17824 0.12959 0.07561 D3 0.04345 -0.00117 0.05114 -0.16617 -0.11440 -0.07095 D4 -3.07651 -0.00237 -0.01201 -0.13578 -0.14719 3.05949 D5 0.05412 -0.00144 0.04782 -0.17784 -0.12940 -0.07528 D6 3.07638 0.00237 0.01183 0.13656 0.14779 -3.05901 D7 -3.06584 -0.00264 -0.01534 -0.14746 -0.16219 3.05516 D8 -0.04358 0.00117 -0.05132 0.16695 0.11500 0.07142 Item Value Threshold Converged? Maximum Force 0.026693 0.000450 NO RMS Force 0.007935 0.000300 NO Maximum Displacement 0.151136 0.001800 NO RMS Displacement 0.067790 0.001200 NO Predicted change in Energy=-4.366224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.255910 1.343304 0.018732 2 1 0 -3.778806 1.480555 -0.926647 3 1 0 -5.224467 0.900200 0.034773 4 6 0 -3.550742 1.565132 1.217897 5 1 0 -4.037846 1.339519 2.142649 6 6 0 -2.231351 2.057020 1.259282 7 1 0 -1.682609 2.219851 0.357845 8 1 0 -1.712941 2.137657 2.186342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067805 0.000000 3 H 1.065224 1.830595 0.000000 4 C 1.408710 2.158295 2.154825 0.000000 5 H 2.135085 3.083435 2.458498 1.069269 0.000000 6 C 2.479354 2.739565 3.434589 1.408709 2.135080 7 H 2.739564 2.567201 3.793497 2.158303 3.083448 8 H 3.434563 3.793453 4.300159 2.154805 2.458478 6 7 8 6 C 0.000000 7 H 1.067812 0.000000 8 H 1.065219 1.830595 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 -1.239675 -0.204980 -0.015938 2 1 0 -1.283597 -1.270501 0.038302 3 1 0 -2.150095 0.341773 0.067127 4 6 0 0.000001 0.464033 -0.006438 5 1 0 0.000002 1.532993 0.019273 6 6 0 1.239678 -0.204973 -0.015981 7 1 0 1.283604 -1.270517 0.037952 8 1 0 2.150064 0.341766 0.067486 --------------------------------------------------------------------- Rotational constants (GHZ): 53.3940388 10.2014409 8.5701607 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 64.5979457175 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.1720 S= 0.6925 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=1317702. SCF Done: E(UHF) = -115.821435919 A.U. after 15 cycles Convg = 0.3831D-08 -V/T = 2.0024 = 0.0000 = 0.0000 = 0.5000 = 0.9977 S= 0.6170 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9977, after 0.7605 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 0.012780436 -0.002265633 0.019838979 2 1 0.000508076 0.002955829 -0.004167193 3 1 -0.006116507 0.000093748 -0.001149917 4 6 0.009703147 0.005720813 -0.019131748 5 1 -0.002252994 0.000402504 0.003444753 6 6 -0.019404044 -0.013622246 0.000105196 7 1 0.001844683 0.003421211 -0.003342134 8 1 0.002937204 0.003293774 0.004402062 ------------------------------------------------------------------- Cartesian Forces: Max 0.019838979 RMS 0.008574169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016075327 RMS 0.005366790 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.37D-04 DEPred=-4.37D-03 R= 5.43D-02 Trust test= 5.43D-02 RLast= 4.20D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00330 0.00470 0.02101 Eigenvalues --- 0.15730 0.15999 0.16000 0.16000 0.16168 Eigenvalues --- 0.20765 0.28519 0.35028 0.37181 0.37230 Eigenvalues --- 0.37230 0.37231 0.39210 RFO step: Lambda=-1.33139450D-03 EMin= 2.36824161D-03 Quartic linear search produced a step of -0.49112. Iteration 1 RMS(Cart)= 0.08245649 RMS(Int)= 0.03087512 Iteration 2 RMS(Cart)= 0.02752350 RMS(Int)= 0.00622881 Iteration 3 RMS(Cart)= 0.00110566 RMS(Int)= 0.00615136 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00615136 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00615136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01786 0.00430 0.00726 0.00796 0.01521 2.03307 R2 2.01298 0.00551 0.00635 0.01434 0.02069 2.03367 R3 2.66208 -0.01608 -0.04274 0.05513 0.01239 2.67447 R4 2.02063 0.00392 0.00697 0.00786 0.01483 2.03546 R5 2.66207 -0.01607 -0.04274 0.05513 0.01240 2.67447 R6 2.01787 0.00429 0.00726 0.00794 0.01520 2.03307 R7 2.01297 0.00551 0.00635 0.01435 0.02070 2.03368 A1 2.06356 -0.00125 -0.01775 0.00479 -0.02494 2.03861 A2 2.10569 0.00026 0.01013 0.00274 0.00109 2.10678 A3 2.10347 0.00164 0.00995 0.02115 0.01932 2.12278 A4 2.06569 -0.00103 -0.00131 -0.01353 -0.01929 2.04640 A5 2.15176 0.00207 0.00251 0.02863 0.02672 2.17849 A6 2.06568 -0.00103 -0.00127 -0.01356 -0.01928 2.04640 A7 2.10570 0.00026 0.01007 0.00279 0.00110 2.10679 A8 2.10344 0.00164 0.01001 0.02110 0.01934 2.12279 A9 2.06356 -0.00125 -0.01775 0.00478 -0.02494 2.03862 D1 -3.05482 -0.00295 -0.07974 -0.19113 -0.26979 2.95857 D2 0.07561 -0.00193 -0.06364 -0.02561 -0.08847 -0.01286 D3 -0.07095 0.00176 0.05618 0.02378 0.07919 0.00824 D4 3.05949 0.00279 0.07229 0.18931 0.26050 -2.96320 D5 -0.07528 0.00192 0.06355 0.02460 0.08738 0.01210 D6 -3.05901 -0.00280 -0.07258 -0.19010 -0.26159 2.96258 D7 3.05516 0.00294 0.07965 0.19013 0.26869 -2.95933 D8 0.07142 -0.00177 -0.05648 -0.02457 -0.08028 -0.00885 Item Value Threshold Converged? Maximum Force 0.016075 0.000450 NO RMS Force 0.005367 0.000300 NO Maximum Displacement 0.226521 0.001800 NO RMS Displacement 0.100154 0.001200 NO Predicted change in Energy=-1.877352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.237689 1.249318 0.013800 2 1 0 -3.812764 1.501605 -0.941845 3 1 0 -5.286023 1.006658 0.029933 4 6 0 -3.504587 1.452822 1.207168 5 1 0 -4.037343 1.347282 2.137336 6 6 0 -2.189177 1.971339 1.269008 7 1 0 -1.668336 2.256687 0.371921 8 1 0 -1.738754 2.257526 2.203550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 H 1.076173 1.832980 0.000000 4 C 1.415266 2.171545 2.181389 0.000000 5 H 2.135214 3.091215 2.473131 1.077117 0.000000 6 C 2.508637 2.782904 3.472228 1.415270 2.135219 7 H 2.782915 2.625776 3.842810 2.171556 3.091263 8 H 3.472198 3.842712 4.344237 2.181397 2.473144 6 7 8 6 C 0.000000 7 H 1.075855 0.000000 8 H 1.076175 1.832981 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 -1.254315 0.199949 -0.013445 2 1 0 -1.312867 1.272589 0.045580 3 1 0 -2.172140 -0.344536 0.125409 4 6 0 -0.000005 -0.454922 -0.042223 5 1 0 -0.000016 -1.525853 0.073046 6 6 0 1.254322 0.199925 -0.013468 7 1 0 1.312910 1.272599 0.044852 8 1 0 2.172097 -0.344511 0.125929 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0326916 9.9471937 8.4180919 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 64.1323506303 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.2298 S= 0.7165 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=1317702. SCF Done: E(UHF) = -115.819570564 A.U. after 15 cycles Convg = 0.7688D-08 -V/T = 2.0032 = 0.0000 = 0.0000 = 0.5000 = 1.0100 S= 0.6225 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0100, after 0.7617 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 0.010400137 0.008688464 0.014211881 2 1 0.001313813 -0.003705287 0.001010057 3 1 0.003762675 -0.002668448 0.001899352 4 6 0.002171805 0.014140955 -0.011669886 5 1 0.002600884 -0.006184997 -0.000686333 6 6 -0.019169618 -0.001734100 -0.003909202 7 1 0.000469619 -0.003983580 0.000499764 8 1 -0.001549315 -0.004553007 -0.001355632 ------------------------------------------------------------------- Cartesian Forces: Max 0.019169618 RMS 0.007189173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022791664 RMS 0.007200334 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 1.87D-03 DEPred=-1.88D-03 R=-9.94D-01 Trust test=-9.94D-01 RLast= 5.61D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00366 0.01422 0.03208 Eigenvalues --- 0.14419 0.15878 0.15998 0.16000 0.16000 Eigenvalues --- 0.19210 0.25590 0.28519 0.37190 0.37230 Eigenvalues --- 0.37230 0.37230 0.39225 RFO step: Lambda=-5.21849590D-03 EMin= 2.36824578D-03 Quartic linear search produced a step of -0.66899. Iteration 1 RMS(Cart)= 0.07493509 RMS(Int)= 0.01115847 Iteration 2 RMS(Cart)= 0.01043511 RMS(Int)= 0.00561703 Iteration 3 RMS(Cart)= 0.00005853 RMS(Int)= 0.00561651 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00561651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00125 -0.01018 0.02082 0.01064 2.04371 R2 2.03367 -0.00304 -0.01384 0.02363 0.00979 2.04346 R3 2.67447 -0.02279 -0.00829 -0.11626 -0.12455 2.54992 R4 2.03546 -0.00127 -0.00992 0.01995 0.01003 2.04548 R5 2.67447 -0.02279 -0.00829 -0.11625 -0.12455 2.54993 R6 2.03307 -0.00125 -0.01017 0.02080 0.01063 2.04370 R7 2.03368 -0.00304 -0.01385 0.02365 0.00980 2.04347 A1 2.03861 0.00187 0.01669 -0.03846 -0.01281 2.02580 A2 2.10678 0.00098 -0.00073 0.00545 0.01366 2.12044 A3 2.12278 -0.00192 -0.01292 0.01631 0.01232 2.13510 A4 2.04640 0.00250 0.01290 -0.00538 -0.00208 2.04432 A5 2.17849 -0.00426 -0.01788 0.03639 0.00896 2.18744 A6 2.04640 0.00250 0.01290 -0.00536 -0.00207 2.04434 A7 2.10679 0.00098 -0.00073 0.00538 0.01360 2.12039 A8 2.12279 -0.00192 -0.01294 0.01637 0.01237 2.13516 A9 2.03862 0.00187 0.01669 -0.03847 -0.01282 2.02579 D1 2.95857 0.00597 0.18049 0.03729 0.21727 -3.10734 D2 -0.01286 0.00045 0.05919 -0.14384 -0.08464 -0.09750 D3 0.00824 -0.00012 -0.05297 0.14677 0.09378 0.10201 D4 -2.96320 -0.00565 -0.17427 -0.03436 -0.20814 3.11185 D5 0.01210 -0.00043 -0.05845 0.14357 0.08510 0.09720 D6 2.96258 0.00566 0.17500 0.03388 0.20839 -3.11222 D7 -2.95933 -0.00596 -0.17975 -0.03756 -0.21681 3.10704 D8 -0.00885 0.00013 0.05370 -0.14725 -0.09353 -0.10238 Item Value Threshold Converged? Maximum Force 0.022792 0.000450 NO RMS Force 0.007200 0.000300 NO Maximum Displacement 0.233286 0.001800 NO RMS Displacement 0.082222 0.001200 NO Predicted change in Energy=-3.536358D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.211516 1.303990 0.050811 2 1 0 -3.779835 1.492296 -0.922741 3 1 0 -5.231719 0.945555 0.057019 4 6 0 -3.535332 1.576272 1.186331 5 1 0 -4.021504 1.329829 2.121501 6 6 0 -2.253848 1.993981 1.250359 7 1 0 -1.690778 2.228303 0.357250 8 1 0 -1.750140 2.173011 2.190342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081486 0.000000 3 H 1.081355 1.834891 0.000000 4 C 1.349359 2.124858 2.133279 0.000000 5 H 2.079551 3.058139 2.423710 1.082423 0.000000 6 C 2.397388 2.702349 3.375052 1.349363 2.079566 7 H 2.702292 2.558171 3.778074 2.124829 3.058124 8 H 3.375080 3.778137 4.263696 2.133318 2.423797 6 7 8 6 C 0.000000 7 H 1.081480 0.000000 8 H 1.081360 1.834886 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 -1.198691 0.188977 -0.011304 2 1 0 -1.279111 1.267177 0.013733 3 1 0 -2.131828 -0.357422 -0.005622 4 6 0 -0.000001 -0.429510 0.025909 5 1 0 -0.000015 -1.510172 -0.035826 6 6 0 1.198697 0.188970 -0.011333 7 1 0 1.279061 1.267176 0.013426 8 1 0 2.131868 -0.357377 -0.005340 --------------------------------------------------------------------- Rotational constants (GHZ): 56.9511582 10.7630218 9.0561232 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 66.0805634054 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 0.9878 S= 0.6126 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=1317702. SCF Done: E(UHF) = -115.819294934 A.U. after 13 cycles Convg = 0.7574D-08 -V/T = 2.0007 = 0.0000 = 0.0000 = 0.5000 = 0.9390 S= 0.5904 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9390, after 0.7567 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 -0.026320104 -0.003404980 -0.040193036 2 1 -0.001172392 -0.001448016 0.004292379 3 1 0.006395369 0.001170003 0.001078530 4 6 -0.015938903 -0.018211843 0.036495556 5 1 -0.000184459 0.005017372 -0.002582479 6 6 0.043221778 0.021113245 0.002418304 7 1 -0.002433544 -0.001883841 0.003516460 8 1 -0.003567744 -0.002351939 -0.005025714 ------------------------------------------------------------------- Cartesian Forces: Max 0.043221778 RMS 0.016732911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040618991 RMS 0.012037343 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.08285157 RMS(Int)= 0.00843588 Iteration 2 RMS(Cart)= 0.01035288 RMS(Int)= 0.00005389 Iteration 3 RMS(Cart)= 0.00005350 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 4 7 6 5 DE= 1.87D-03 DEPred=-3.54D-03 R=-5.27D-01 Trust test=-5.27D-01 RLast= 5.61D-01 DXMaxT set to 1.06D-01 ITU= -1 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.66899. Iteration 1 RMS(Cart)= 0.06795183 RMS(Int)= 0.00786430 Iteration 2 RMS(Cart)= 0.00792167 RMS(Int)= 0.00383107 Iteration 3 RMS(Cart)= 0.00002629 RMS(Int)= 0.00383100 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00383100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00125 -0.01018 0.00000 0.00046 2.03353 R2 2.03367 -0.00304 -0.01384 0.00000 -0.00405 2.02962 R3 2.67447 -0.02279 -0.00829 0.00000 -0.13283 2.54163 R4 2.03546 -0.00127 -0.00992 0.00000 0.00011 2.03556 R5 2.67447 -0.02279 -0.00829 0.00000 -0.13284 2.54163 R6 2.03307 -0.00125 -0.01017 0.00000 0.00046 2.03353 R7 2.03368 -0.00304 -0.01385 0.00000 -0.00405 2.02962 A1 2.03861 0.00187 0.01669 0.00000 -0.00028 2.03833 A2 2.10678 0.00098 -0.00073 0.00000 0.00883 2.11561 A3 2.12278 -0.00192 -0.01292 0.00000 -0.00470 2.11808 A4 2.04640 0.00250 0.01290 0.00000 0.00167 2.04807 A5 2.17849 -0.00426 -0.01788 0.00000 -0.01791 2.16058 A6 2.04640 0.00250 0.01290 0.00000 0.00168 2.04808 A7 2.10679 0.00098 -0.00073 0.00000 0.00878 2.11557 A8 2.12279 -0.00192 -0.01294 0.00000 -0.00466 2.11813 A9 2.03862 0.00187 0.01669 0.00000 -0.00028 2.03834 D1 -3.32461 0.00597 0.18049 0.00000 0.39700 -2.92761 D2 -0.01286 0.00045 0.05919 0.00000 -0.02525 -0.03811 D3 0.00824 -0.00012 -0.05297 0.00000 0.04060 0.04884 D4 3.31999 -0.00565 -0.17427 0.00000 -0.38165 2.93834 D5 0.01210 -0.00043 -0.05845 0.00000 0.02644 0.03854 D6 -3.32061 0.00566 0.17500 0.00000 0.38263 -2.93797 D7 3.32385 -0.00596 -0.17975 0.00000 -0.39581 2.92804 D8 -0.00885 0.00013 0.05370 0.00000 -0.03962 -0.04847 Item Value Threshold Converged? Maximum Force 0.040619 0.000450 NO RMS Force 0.012037 0.000300 NO Maximum Displacement 0.159248 0.001800 NO RMS Displacement 0.070181 0.001200 NO Predicted change in Energy=-5.399520D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.221675 1.367110 0.055665 2 1 0 -3.746515 1.481633 -0.903031 3 1 0 -5.178131 0.878630 0.066596 4 6 0 -3.567606 1.650792 1.196135 5 1 0 -4.019167 1.327428 2.119081 6 6 0 -2.284127 2.050104 1.242907 7 1 0 -1.713212 2.198799 0.342943 8 1 0 -1.744239 2.088741 2.170576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 H 1.074030 1.831205 0.000000 4 C 1.344973 2.113556 2.113264 0.000000 5 H 2.073709 3.038302 2.399439 1.077174 0.000000 6 C 2.372787 2.658343 3.336363 1.344974 2.073718 7 H 2.658312 2.490201 3.718182 2.113534 3.038320 8 H 3.336359 3.718165 4.205082 2.113292 2.399489 6 7 8 6 C 0.000000 7 H 1.076100 0.000000 8 H 1.074031 1.831207 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 1.186390 0.192380 -0.008240 2 1 0 1.245107 1.265716 0.041661 3 1 0 2.102543 -0.349676 0.134516 4 6 0 0.000002 -0.439229 -0.058311 5 1 0 0.000016 -1.505206 0.096597 6 6 0 -1.186397 0.192362 -0.008256 7 1 0 -1.245094 1.265719 0.041249 8 1 0 -2.102539 -0.349631 0.134817 --------------------------------------------------------------------- Rotational constants (GHZ): 55.8637089 11.0101553 9.2260199 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 66.4720228701 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.0653 S= 0.6469 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=1317702. SCF Done: E(UHF) = -115.815946658 A.U. after 15 cycles Convg = 0.3871D-08 -V/T = 2.0000 = 0.0000 = 0.0000 = 0.5000 = 0.9393 S= 0.5905 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9393, after 0.7566 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 -0.025170122 -0.013135911 -0.038836493 2 1 -0.002417639 0.003310722 0.000249858 3 1 -0.000891298 0.003367297 -0.001297268 4 6 -0.012408413 -0.022396753 0.033143480 5 1 -0.004238631 0.009371495 0.001526989 6 6 0.046305881 0.012058748 0.004951135 7 1 -0.000948586 0.003816221 0.001149139 8 1 -0.000231192 0.003608182 -0.000886840 ------------------------------------------------------------------- Cartesian Forces: Max 0.046305881 RMS 0.016522769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049031194 RMS 0.014609878 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 8 5 ITU= 0 -1 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.77338. Iteration 1 RMS(Cart)= 0.04950874 RMS(Int)= 0.00227664 Iteration 2 RMS(Cart)= 0.00241541 RMS(Int)= 0.00049853 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00049852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 -0.00094 -0.01212 0.00000 -0.01212 2.02141 R2 2.02962 -0.00075 -0.01287 0.00000 -0.01287 2.01675 R3 2.54163 0.04903 0.09315 0.00000 0.09315 2.63478 R4 2.03556 0.00027 -0.01155 0.00000 -0.01155 2.02401 R5 2.54163 0.04903 0.09315 0.00000 0.09315 2.63478 R6 2.03353 -0.00094 -0.01211 0.00000 -0.01211 2.02142 R7 2.02962 -0.00075 -0.01288 0.00000 -0.01288 2.01675 A1 2.03833 -0.00127 0.01951 0.00000 0.01951 2.05784 A2 2.11561 0.00053 -0.00767 0.00000 -0.00767 2.10794 A3 2.11808 0.00163 -0.01130 0.00000 -0.01130 2.10678 A4 2.04807 -0.00214 0.01363 0.00000 0.01504 2.06311 A5 2.16058 0.00633 -0.00682 0.00000 -0.00541 2.15517 A6 2.04808 -0.00214 0.01361 0.00000 0.01502 2.06311 A7 2.11557 0.00054 -0.00763 0.00000 -0.00763 2.10794 A8 2.11813 0.00163 -0.01136 0.00000 -0.01136 2.10677 A9 2.03834 -0.00127 0.01950 0.00000 0.01950 2.05784 D1 -2.92761 -0.00808 -0.09838 0.00000 -0.09836 -3.02598 D2 -0.03811 0.00113 0.08795 0.00000 0.08793 0.04982 D3 0.04884 -0.00161 -0.09264 0.00000 -0.09262 -0.04378 D4 2.93834 0.00759 0.09369 0.00000 0.09367 3.03201 D5 0.03854 -0.00114 -0.08803 0.00000 -0.08801 -0.04947 D6 -2.93797 -0.00760 -0.09361 0.00000 -0.09359 -3.03156 D7 2.92804 0.00807 0.09831 0.00000 0.09829 3.02633 D8 -0.04847 0.00161 0.09273 0.00000 0.09271 0.04423 Item Value Threshold Converged? Maximum Force 0.049031 0.000450 NO RMS Force 0.014610 0.000300 NO Maximum Displacement 0.123580 0.001800 NO RMS Displacement 0.048265 0.001200 NO Predicted change in Energy=-1.015484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.248361 1.348206 0.026747 2 1 0 -3.771653 1.479588 -0.921785 3 1 0 -5.214530 0.895158 0.041696 4 6 0 -3.554731 1.585397 1.212747 5 1 0 -4.034615 1.338554 2.137923 6 6 0 -2.242721 2.055246 1.255708 7 1 0 -1.688521 2.214291 0.354706 8 1 0 -1.719540 2.126798 2.183130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069685 0.000000 3 H 1.067220 1.830778 0.000000 4 C 1.394266 2.148134 2.145396 0.000000 5 H 2.121991 3.074224 2.446011 1.071060 0.000000 6 C 2.456185 2.722222 3.413397 1.394265 2.121989 7 H 2.722213 2.551206 3.777675 2.148135 3.074238 8 H 3.413375 3.777637 4.279910 2.145387 2.446006 6 7 8 6 C 0.000000 7 H 1.069690 0.000000 8 H 1.067216 1.830779 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 -1.228090 -0.202074 -0.014099 2 1 0 -1.275602 -1.269408 0.038489 3 1 0 -2.139968 0.343868 0.082776 4 6 0 0.000000 0.458043 -0.018333 5 1 0 -0.000002 1.527679 0.036894 6 6 0 1.228094 -0.202065 -0.014136 7 1 0 1.275604 -1.269420 0.038125 8 1 0 2.139942 0.343852 0.083121 --------------------------------------------------------------------- Rotational constants (GHZ): 54.0010779 10.3704802 8.7072909 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 65.0017214474 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.1300 S= 0.6747 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=1317702. SCF Done: E(UHF) = -115.821879209 A.U. after 15 cycles Convg = 0.6082D-08 -V/T = 2.0019 = 0.0000 = 0.0000 = 0.5000 = 0.9826 S= 0.6102 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9826, 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 0.005380915 -0.003873479 0.008461585 2 1 -0.000161223 0.003020445 -0.003120661 3 1 -0.004873862 0.000828812 -0.001165168 4 6 0.005651428 -0.000855394 -0.008733182 5 1 -0.002485126 0.002271476 0.002748584 6 6 -0.006884144 -0.008206159 0.000934175 7 1 0.001183929 0.003487534 -0.002291969 8 1 0.002188083 0.003326765 0.003166635 ------------------------------------------------------------------- Cartesian Forces: Max 0.008733182 RMS 0.004322315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004047548 RMS 0.002684980 Search for a local minimum. Step number 9 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 4 7 8 5 9 ITU= 0 0 -1 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00330 0.02019 0.03605 Eigenvalues --- 0.15662 0.15980 0.16000 0.16000 0.16281 Eigenvalues --- 0.20248 0.28519 0.37057 0.37222 0.37230 Eigenvalues --- 0.37230 0.37874 0.44634 RFO step: Lambda=-2.15385821D-03 EMin= 2.36824059D-03 Quartic linear search produced a step of -0.00085. Iteration 1 RMS(Cart)= 0.03961619 RMS(Int)= 0.00288577 Iteration 2 RMS(Cart)= 0.00269740 RMS(Int)= 0.00155832 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00155832 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00155832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02141 0.00307 0.00000 0.00866 0.00866 2.03007 R2 2.01675 0.00404 0.00000 0.01047 0.01047 2.02722 R3 2.63478 -0.00372 0.00002 -0.01007 -0.01005 2.62474 R4 2.02401 0.00296 0.00000 0.00875 0.00875 2.03276 R5 2.63478 -0.00372 0.00002 -0.01007 -0.01004 2.62474 R6 2.02142 0.00306 0.00000 0.00865 0.00865 2.03007 R7 2.01675 0.00405 0.00000 0.01048 0.01048 2.02722 A1 2.05784 -0.00123 0.00000 -0.00599 -0.00909 2.04875 A2 2.10794 0.00032 0.00000 0.00939 0.00629 2.11423 A3 2.10678 0.00162 0.00000 0.01648 0.01337 2.12015 A4 2.06311 -0.00123 0.00000 -0.00650 -0.00686 2.05625 A5 2.15517 0.00261 0.00000 0.01579 0.01543 2.17059 A6 2.06311 -0.00123 0.00000 -0.00650 -0.00686 2.05625 A7 2.10794 0.00032 0.00000 0.00940 0.00629 2.11422 A8 2.10677 0.00162 0.00000 0.01650 0.01339 2.12016 A9 2.05784 -0.00123 0.00000 -0.00598 -0.00909 2.04875 D1 -3.02598 -0.00400 -0.00002 -0.10252 -0.10256 -3.12854 D2 0.04982 -0.00135 0.00002 -0.05195 -0.05194 -0.00212 D3 -0.04378 0.00112 -0.00002 0.04490 0.04489 0.00111 D4 3.03201 0.00378 0.00002 0.09547 0.09551 3.12752 D5 -0.04947 0.00134 -0.00002 0.05193 0.05192 0.00246 D6 -3.03156 -0.00379 -0.00002 -0.09576 -0.09580 -3.12736 D7 3.02633 0.00399 0.00002 0.10250 0.10254 3.12888 D8 0.04423 -0.00113 0.00002 -0.04519 -0.04518 -0.00095 Item Value Threshold Converged? Maximum Force 0.004048 0.000450 NO RMS Force 0.002685 0.000300 NO Maximum Displacement 0.086717 0.001800 NO RMS Displacement 0.039104 0.001200 NO Predicted change in Energy=-1.132988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.236781 1.310794 0.028654 2 1 0 -3.787303 1.487579 -0.930909 3 1 0 -5.241384 0.934727 0.041207 4 6 0 -3.536397 1.547824 1.204435 5 1 0 -4.033892 1.340827 2.135433 6 6 0 -2.230528 2.017959 1.257959 7 1 0 -1.679579 2.230839 0.360639 8 1 0 -1.728807 2.172687 2.193452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074265 0.000000 3 H 1.072759 1.834396 0.000000 4 C 1.388950 2.150879 2.153130 0.000000 5 H 2.116739 3.079740 2.451272 1.075689 0.000000 6 C 2.456893 2.737882 3.423322 1.388951 2.116740 7 H 2.737879 2.581285 3.803735 2.150878 3.079741 8 H 3.423324 3.803737 4.301500 2.153135 2.451280 6 7 8 6 C 0.000000 7 H 1.074265 0.000000 8 H 1.072759 1.834396 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 1.228446 0.198406 -0.000609 2 1 0 1.290643 1.270864 0.002658 3 1 0 2.150749 -0.349377 0.009597 4 6 0 0.000001 -0.449741 -0.003758 5 1 0 0.000002 -1.525390 0.005447 6 6 0 -1.228447 0.198404 -0.000602 7 1 0 -1.290642 1.270863 0.002355 8 1 0 -2.150752 -0.349373 0.009755 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8345015 10.3350005 8.6961232 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 65.0018922737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.1752 S= 0.6938 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=1317702. SCF Done: E(UHF) = -115.823025937 A.U. after 15 cycles Convg = 0.6045D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9752 S= 0.6069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9752, 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 0.000185629 -0.000161608 -0.000116706 2 1 -0.000103825 0.000216777 0.000224011 3 1 0.000277187 0.000362734 0.000173227 4 6 0.000346961 -0.001044782 0.000036746 5 1 -0.000160138 0.000529103 -0.000042987 6 6 0.000107308 -0.000183093 -0.000164319 7 1 -0.000247218 0.000156617 0.000134426 8 1 -0.000405904 0.000124251 -0.000244397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044782 RMS 0.000313381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000490640 RMS 0.000288764 Search for a local minimum. Step number 10 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 4 7 6 8 5 9 10 DE= -1.15D-03 DEPred=-1.13D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 1.7838D-01 6.7327D-01 Trust test= 1.01D+00 RLast= 2.24D-01 DXMaxT set to 1.78D-01 ITU= 1 0 0 -1 -1 -1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.02232 0.03392 Eigenvalues --- 0.15752 0.15999 0.16000 0.16000 0.16433 Eigenvalues --- 0.20601 0.28519 0.37013 0.37223 0.37230 Eigenvalues --- 0.37230 0.39204 0.49468 RFO step: Lambda=-2.08516464D-05 EMin= 2.36824161D-03 Quartic linear search produced a step of 0.08037. Iteration 1 RMS(Cart)= 0.00898136 RMS(Int)= 0.00015099 Iteration 2 RMS(Cart)= 0.00008231 RMS(Int)= 0.00013429 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00021 0.00070 -0.00130 -0.00061 2.02946 R2 2.02722 -0.00038 0.00084 -0.00190 -0.00106 2.02616 R3 2.62474 -0.00049 -0.00081 -0.00064 -0.00145 2.62329 R4 2.03276 -0.00006 0.00070 -0.00095 -0.00024 2.03251 R5 2.62474 -0.00049 -0.00081 -0.00064 -0.00145 2.62329 R6 2.03007 -0.00021 0.00069 -0.00130 -0.00061 2.02946 R7 2.02722 -0.00039 0.00084 -0.00190 -0.00106 2.02616 A1 2.04875 0.00017 -0.00073 0.00212 0.00112 2.04987 A2 2.11423 0.00001 0.00051 -0.00025 -0.00001 2.11422 A3 2.12015 -0.00018 0.00107 -0.00186 -0.00105 2.11910 A4 2.05625 0.00016 -0.00055 0.00159 0.00096 2.05720 A5 2.17059 -0.00032 0.00124 -0.00299 -0.00183 2.16877 A6 2.05625 0.00016 -0.00055 0.00159 0.00096 2.05720 A7 2.11422 0.00001 0.00051 -0.00025 0.00000 2.11422 A8 2.12016 -0.00018 0.00108 -0.00188 -0.00106 2.11910 A9 2.04875 0.00017 -0.00073 0.00211 0.00112 2.04987 D1 -3.12854 -0.00046 -0.00824 0.00048 -0.00777 -3.13630 D2 -0.00212 0.00004 -0.00417 0.01609 0.01191 0.00979 D3 0.00111 -0.00004 0.00361 0.00125 0.00486 0.00597 D4 3.12752 0.00046 0.00768 0.01686 0.02454 -3.13112 D5 0.00246 -0.00005 0.00417 -0.01964 -0.01547 -0.01301 D6 -3.12736 -0.00046 -0.00770 -0.01754 -0.02524 3.13058 D7 3.12888 0.00045 0.00824 -0.00403 0.00421 3.13309 D8 -0.00095 0.00004 -0.00363 -0.00193 -0.00556 -0.00651 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.023464 0.001800 NO RMS Displacement 0.008997 0.001200 NO Predicted change in Energy=-1.673123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234625 1.308386 0.029058 2 1 0 -3.785409 1.488002 -0.929741 3 1 0 -5.243947 0.946850 0.042033 4 6 0 -3.532867 1.537321 1.204718 5 1 0 -4.032004 1.334997 2.135714 6 6 0 -2.230599 2.015240 1.257094 7 1 0 -1.680402 2.227338 0.359513 8 1 0 -1.734818 2.185104 2.192483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073943 0.000000 3 H 1.072197 1.834264 0.000000 4 C 1.388183 2.149912 2.151345 0.000000 5 H 2.116546 3.079162 2.450095 1.075559 0.000000 6 C 2.454350 2.734531 3.420248 1.388183 2.116546 7 H 2.734544 2.576790 3.799908 2.149912 3.079155 8 H 3.420246 3.799889 4.297871 2.151344 2.450096 6 7 8 6 C 0.000000 7 H 1.073943 0.000000 8 H 1.072197 1.834264 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 -1.227176 0.198645 0.000822 2 1 0 -1.288387 1.270837 -0.002456 3 1 0 -2.148938 -0.349003 0.007393 4 6 0 0.000000 -0.450262 -0.002535 5 1 0 -0.000001 -1.525821 -0.004001 6 6 0 1.227175 0.198645 0.001042 7 1 0 1.288402 1.270823 -0.005182 8 1 0 2.148933 -0.349001 0.008273 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7844115 10.3567010 8.7101813 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 65.0399401624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 1.1129 S= 0.6674 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=1317702. SCF Done: E(UHF) = -115.823033338 A.U. after 15 cycles Convg = 0.4748D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9743 S= 0.6065 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9743, 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 -0.000146358 -0.000305586 -0.000225305 2 1 -0.000033384 0.000145634 0.000002101 3 1 0.000007815 -0.000195367 -0.000019397 4 6 -0.000175560 0.000290803 0.000113348 5 1 -0.000081305 0.000217074 0.000007439 6 6 0.000415945 -0.000219553 0.000094025 7 1 -0.000090424 0.000222874 -0.000012934 8 1 0.000103272 -0.000155879 0.000040724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415945 RMS 0.000174787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000354328 RMS 0.000151098 Search for a local minimum. Step number 11 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 4 7 6 8 5 9 10 11 DE= -7.40D-06 DEPred=-1.67D-05 R= 4.42D-01 Trust test= 4.42D-01 RLast= 4.21D-02 DXMaxT set to 1.78D-01 ITU= 0 1 0 0 -1 -1 -1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00364 0.02404 0.03019 Eigenvalues --- 0.15692 0.16000 0.16000 0.16000 0.16449 Eigenvalues --- 0.20737 0.28519 0.36941 0.37219 0.37230 Eigenvalues --- 0.37230 0.39310 0.52059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.42239621D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.64039 0.35961 Iteration 1 RMS(Cart)= 0.01759605 RMS(Int)= 0.00021279 Iteration 2 RMS(Cart)= 0.00024707 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002410 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02946 0.00001 0.00022 -0.00027 -0.00005 2.02940 R2 2.02616 0.00006 0.00038 -0.00066 -0.00027 2.02589 R3 2.62329 0.00035 0.00052 -0.00173 -0.00121 2.62207 R4 2.03251 0.00000 0.00009 0.00023 0.00032 2.03283 R5 2.62329 0.00035 0.00052 -0.00173 -0.00121 2.62208 R6 2.02946 0.00001 0.00022 -0.00027 -0.00005 2.02940 R7 2.02616 0.00006 0.00038 -0.00066 -0.00027 2.02589 A1 2.04987 0.00000 -0.00040 0.00085 0.00046 2.05033 A2 2.11422 -0.00003 0.00000 -0.00009 -0.00009 2.11413 A3 2.11910 0.00003 0.00038 -0.00076 -0.00038 2.11872 A4 2.05720 -0.00008 -0.00034 0.00050 0.00015 2.05735 A5 2.16877 0.00016 0.00066 -0.00108 -0.00043 2.16834 A6 2.05720 -0.00008 -0.00034 0.00050 0.00015 2.05735 A7 2.11422 -0.00003 0.00000 -0.00007 -0.00014 2.11408 A8 2.11910 0.00003 0.00038 -0.00076 -0.00044 2.11865 A9 2.04987 0.00000 -0.00040 0.00087 0.00040 2.05027 D1 -3.13630 -0.00007 0.00279 -0.04241 -0.03962 3.10727 D2 0.00979 -0.00019 -0.00428 -0.02170 -0.02598 -0.01619 D3 0.00597 -0.00010 -0.00175 -0.03515 -0.03690 -0.03093 D4 -3.13112 -0.00022 -0.00882 -0.01444 -0.02327 3.12880 D5 -0.01301 0.00027 0.00556 0.03859 0.04415 0.03114 D6 3.13058 0.00022 0.00908 0.01214 0.02122 -3.13138 D7 3.13309 0.00015 -0.00151 0.05930 0.05779 -3.09231 D8 -0.00651 0.00010 0.00200 0.03285 0.03485 0.02834 Item Value Threshold Converged? Maximum Force 0.000354 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.049186 0.001800 NO RMS Displacement 0.017595 0.001200 NO Predicted change in Energy=-2.198749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.232478 1.304240 0.029308 2 1 0 -3.786727 1.493999 -0.929123 3 1 0 -5.237204 0.930537 0.042240 4 6 0 -3.533307 1.538639 1.204676 5 1 0 -4.041343 1.361025 2.136098 6 6 0 -2.228199 2.006917 1.256515 7 1 0 -1.687586 2.244489 0.359527 8 1 0 -1.727828 2.163391 2.191630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073914 0.000000 3 H 1.072053 1.834372 0.000000 4 C 1.387542 2.149259 2.150421 0.000000 5 H 2.116205 3.078651 2.449418 1.075729 0.000000 6 C 2.452942 2.732967 3.418650 1.387544 2.116207 7 H 2.733054 2.574926 3.798280 2.149230 3.078455 8 H 3.418633 3.798191 4.295991 2.150384 2.449332 6 7 8 6 C 0.000000 7 H 1.073914 0.000000 8 H 1.072052 1.834339 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 -1.226478 0.198637 -0.001776 2 1 0 -1.287410 1.270777 0.007953 3 1 0 -2.148013 -0.349084 -0.010144 4 6 0 0.000002 -0.450219 0.000457 5 1 0 0.000032 -1.525713 0.022917 6 6 0 1.226463 0.198669 -0.003603 7 1 0 1.287490 1.270593 0.019779 8 1 0 2.147977 -0.349103 -0.010975 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7857034 10.3680500 8.7185754 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 65.0628951352 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 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=1317702. SCF Done: E(UHF) = -115.822963306 A.U. after 11 cycles Convg = 0.8352D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9738 S= 0.6063 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9738, 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 -0.000621648 0.000130360 -0.000580273 2 1 0.000206099 -0.000592139 -0.000055559 3 1 -0.000303832 0.000312286 -0.000090918 4 6 -0.000836040 0.001289569 0.000547400 5 1 0.000655184 -0.001710855 -0.000093928 6 6 0.000395617 0.001292754 0.000214735 7 1 0.000418438 -0.001001651 -0.000052736 8 1 0.000086182 0.000279676 0.000111280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001710855 RMS 0.000661885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001257916 RMS 0.000493322 Search for a local minimum. Step number 12 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 4 7 6 8 5 9 10 11 12 DE= 7.00D-05 DEPred=-2.20D-05 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.05D-01 DXMaxT set to 8.92D-02 ITU= -1 0 1 0 0 -1 -1 -1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.01124 0.02175 0.02649 Eigenvalues --- 0.15432 0.15999 0.16000 0.16000 0.16451 Eigenvalues --- 0.20658 0.28519 0.36683 0.37214 0.37230 Eigenvalues --- 0.37230 0.38919 0.53845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.64096959D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.16943 0.54805 0.28252 Iteration 1 RMS(Cart)= 0.01312623 RMS(Int)= 0.00016703 Iteration 2 RMS(Cart)= 0.00016150 RMS(Int)= 0.00001350 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02940 0.00003 0.00022 -0.00011 0.00011 2.02951 R2 2.02589 0.00017 0.00053 -0.00012 0.00040 2.02629 R3 2.62207 0.00100 0.00142 0.00038 0.00180 2.62387 R4 2.03283 -0.00011 -0.00020 -0.00006 -0.00025 2.03258 R5 2.62208 0.00105 0.00141 0.00042 0.00183 2.62391 R6 2.02940 0.00003 0.00022 -0.00011 0.00011 2.02951 R7 2.02589 0.00018 0.00053 -0.00012 0.00040 2.02629 A1 2.05033 -0.00009 -0.00070 0.00018 -0.00051 2.04981 A2 2.11413 -0.00002 0.00007 -0.00009 -0.00001 2.11412 A3 2.11872 0.00012 0.00061 -0.00012 0.00050 2.11921 A4 2.05735 -0.00015 -0.00039 -0.00007 -0.00045 2.05690 A5 2.16834 0.00030 0.00087 0.00015 0.00103 2.16937 A6 2.05735 -0.00014 -0.00039 -0.00006 -0.00044 2.05691 A7 2.11408 -0.00001 0.00011 -0.00002 0.00006 2.11414 A8 2.11865 0.00011 0.00067 -0.00008 0.00056 2.11921 A9 2.05027 -0.00009 -0.00065 0.00022 -0.00046 2.04981 D1 3.10727 0.00086 0.03510 -0.00713 0.02797 3.13523 D2 -0.01619 0.00023 0.01821 -0.00793 0.01028 -0.00591 D3 -0.03093 0.00066 0.02927 0.00479 0.03407 0.00313 D4 3.12880 0.00003 0.01239 0.00399 0.01638 -3.13801 D5 0.03114 -0.00063 -0.03230 -0.00280 -0.03510 -0.00396 D6 -3.13138 0.00011 -0.01049 0.00449 -0.00600 -3.13739 D7 -3.09231 -0.00126 -0.04919 -0.00360 -0.05279 3.13809 D8 0.02834 -0.00052 -0.02738 0.00369 -0.02369 0.00466 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000493 0.000300 NO Maximum Displacement 0.036597 0.001800 NO RMS Displacement 0.013126 0.001200 NO Predicted change in Energy=-7.763903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234027 1.305534 0.028773 2 1 0 -3.787358 1.491614 -0.930016 3 1 0 -5.242069 0.940248 0.041852 4 6 0 -3.533973 1.540643 1.204598 5 1 0 -4.034353 1.341659 2.135689 6 6 0 -2.230526 2.016259 1.257350 7 1 0 -1.680492 2.229385 0.359877 8 1 0 -1.731872 2.177896 2.192749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073972 0.000000 3 H 1.072265 1.834316 0.000000 4 C 1.388495 2.150160 2.151754 0.000000 5 H 2.116665 3.079292 2.450278 1.075595 0.000000 6 C 2.455310 2.735607 3.421202 1.388512 2.116685 7 H 2.735630 2.578181 3.801032 2.150188 3.079322 8 H 3.421197 3.801009 4.298792 2.151767 2.450299 6 7 8 6 C 0.000000 7 H 1.073972 0.000000 8 H 1.072266 1.834314 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 -1.227651 0.198602 -0.001202 2 1 0 -1.289067 1.270804 0.003914 3 1 0 -2.149397 -0.349240 0.001399 4 6 0 -0.000009 -0.450097 0.000038 5 1 0 -0.000020 -1.525691 0.000729 6 6 0 1.227658 0.198594 0.000962 7 1 0 1.289104 1.270801 -0.002883 8 1 0 2.149393 -0.349265 -0.001941 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8000466 10.3491489 8.7051710 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 65.0270991847 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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 = 0.9740 S= 0.6064 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=1317702. SCF Done: E(UHF) = -115.823037673 A.U. after 11 cycles Convg = 0.9221D-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 -0.000177912 0.000413811 -0.000045007 2 1 0.000078356 -0.000186479 0.000011072 3 1 0.000044430 -0.000119333 0.000011857 4 6 -0.000020248 0.000027339 0.000034727 5 1 0.000027843 -0.000049642 -0.000013903 6 6 0.000173648 -0.000333949 -0.000008370 7 1 -0.000066107 0.000122123 0.000001109 8 1 -0.000060010 0.000126130 0.000008515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413811 RMS 0.000136736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000183976 RMS 0.000078071 Search for a local minimum. Step number 13 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 4 7 6 8 5 9 10 11 12 13 DE= -7.44D-05 DEPred=-7.76D-05 R= 9.58D-01 SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.5000D-01 2.4995D-01 Trust test= 9.58D-01 RLast= 8.33D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 1 0 0 -1 -1 -1 1 0 1 0 Eigenvalues --- 0.00237 0.00744 0.02010 0.02602 0.03424 Eigenvalues --- 0.15208 0.16000 0.16000 0.16000 0.16437 Eigenvalues --- 0.20551 0.28521 0.36740 0.37209 0.37230 Eigenvalues --- 0.37230 0.38888 0.51393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.46529881D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.04326 0.15702 0.51323 0.28650 Iteration 1 RMS(Cart)= 0.00203321 RMS(Int)= 0.00001072 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02951 -0.00001 0.00011 -0.00014 -0.00003 2.02948 R2 2.02629 0.00000 0.00014 -0.00016 -0.00002 2.02627 R3 2.62387 0.00003 -0.00034 0.00048 0.00014 2.62402 R4 2.03258 -0.00002 0.00006 -0.00009 -0.00003 2.03255 R5 2.62391 0.00002 -0.00037 0.00051 0.00015 2.62405 R6 2.02951 -0.00001 0.00011 -0.00014 -0.00003 2.02949 R7 2.02629 0.00000 0.00014 -0.00016 -0.00002 2.02627 A1 2.04981 0.00002 -0.00019 0.00025 0.00006 2.04988 A2 2.11412 -0.00001 0.00008 -0.00011 -0.00001 2.11411 A3 2.11921 -0.00001 0.00013 -0.00015 -0.00001 2.11920 A4 2.05690 0.00000 0.00004 -0.00007 -0.00002 2.05689 A5 2.16937 0.00000 -0.00012 0.00014 0.00003 2.16940 A6 2.05691 0.00000 0.00003 -0.00007 -0.00002 2.05689 A7 2.11414 -0.00001 0.00005 -0.00008 -0.00002 2.11412 A8 2.11921 -0.00001 0.00013 -0.00015 -0.00002 2.11919 A9 2.04981 0.00002 -0.00020 0.00025 0.00006 2.04987 D1 3.13523 0.00018 0.00715 0.00014 0.00729 -3.14066 D2 -0.00591 0.00017 0.00753 -0.00099 0.00654 0.00063 D3 0.00313 -0.00010 -0.00448 0.00142 -0.00305 0.00008 D4 -3.13801 -0.00012 -0.00410 0.00029 -0.00381 3.14137 D5 -0.00396 0.00013 0.00270 0.00200 0.00470 0.00075 D6 -3.13739 -0.00011 -0.00400 -0.00119 -0.00519 3.14061 D7 3.13809 0.00011 0.00308 0.00087 0.00395 -3.14115 D8 0.00466 -0.00013 -0.00362 -0.00233 -0.00594 -0.00129 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-4.390659D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234987 1.307979 0.028771 2 1 0 -3.786382 1.488772 -0.930109 3 1 0 -5.242410 0.941025 0.041858 4 6 0 -3.533985 1.540667 1.204603 5 1 0 -4.034021 1.340771 2.135663 6 6 0 -2.229682 2.014158 1.257339 7 1 0 -1.681186 2.231468 0.359947 8 1 0 -1.732019 2.178396 2.192800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073957 0.000000 3 H 1.072253 1.834329 0.000000 4 C 1.388571 2.150208 2.151804 0.000000 5 H 2.116709 3.079316 2.450310 1.075577 0.000000 6 C 2.455466 2.735741 3.421335 1.388589 2.116729 7 H 2.735765 2.578312 3.801149 2.150236 3.079341 8 H 3.421329 3.801125 4.298893 2.151816 2.450325 6 7 8 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.072254 1.834325 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 -1.227730 0.198608 0.000129 2 1 0 -1.289137 1.270808 -0.000488 3 1 0 -2.149449 -0.349262 0.000071 4 6 0 -0.000009 -0.450106 -0.000002 5 1 0 -0.000019 -1.525683 -0.000242 6 6 0 1.227736 0.198602 -0.000192 7 1 0 1.289175 1.270801 0.000439 8 1 0 2.149444 -0.349288 0.000613 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992796 10.3480086 8.7043292 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 65.0248721739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 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=1317702. SCF Done: E(UHF) = -115.823040037 A.U. after 10 cycles Convg = 0.4993D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 0.9747 S= 0.6067 = 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 0.000039082 -0.000029545 0.000013736 2 1 0.000002455 0.000026394 0.000006114 3 1 -0.000008011 0.000003988 0.000013335 4 6 0.000032073 -0.000023826 -0.000022330 5 1 -0.000004253 0.000021187 -0.000002620 6 6 -0.000060482 0.000063305 -0.000011276 7 1 -0.000004145 -0.000026810 -0.000008089 8 1 0.000003282 -0.000034693 0.000011130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063305 RMS 0.000025891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057320 RMS 0.000020773 Search for a local minimum. Step number 14 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 4 7 6 8 5 9 10 11 12 13 14 DE= -2.36D-06 DEPred=-4.39D-06 R= 5.39D-01 SS= 1.41D+00 RLast= 1.48D-02 DXNew= 2.5227D-01 4.4472D-02 Trust test= 5.39D-01 RLast= 1.48D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 1 0 0 -1 -1 -1 1 0 1 0 Eigenvalues --- 0.00237 0.01866 0.02222 0.02973 0.03384 Eigenvalues --- 0.14952 0.16000 0.16000 0.16000 0.16419 Eigenvalues --- 0.20552 0.28520 0.36586 0.37199 0.37230 Eigenvalues --- 0.37230 0.38512 0.53474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.17725843D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71303 0.12118 0.03043 0.08401 0.05134 Iteration 1 RMS(Cart)= 0.00031246 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02948 0.00000 0.00003 -0.00003 0.00000 2.02949 R2 2.02627 0.00001 0.00003 -0.00001 0.00002 2.02629 R3 2.62402 -0.00005 -0.00010 0.00003 -0.00007 2.62395 R4 2.03255 0.00000 0.00002 -0.00003 -0.00001 2.03254 R5 2.62405 -0.00006 -0.00011 0.00000 -0.00010 2.62395 R6 2.02949 0.00000 0.00003 -0.00003 0.00000 2.02949 R7 2.02627 0.00001 0.00003 -0.00001 0.00002 2.02629 A1 2.04988 0.00002 -0.00005 0.00014 0.00009 2.04997 A2 2.11411 -0.00001 0.00002 -0.00007 -0.00005 2.11405 A3 2.11920 -0.00001 0.00003 -0.00007 -0.00004 2.11916 A4 2.05689 0.00001 0.00001 0.00002 0.00003 2.05692 A5 2.16940 -0.00001 -0.00003 -0.00002 -0.00005 2.16936 A6 2.05689 0.00001 0.00001 0.00000 0.00002 2.05691 A7 2.11412 -0.00001 0.00001 -0.00009 -0.00007 2.11406 A8 2.11919 -0.00001 0.00003 -0.00006 -0.00003 2.11916 A9 2.04987 0.00002 -0.00005 0.00015 0.00010 2.04997 D1 -3.14066 -0.00002 -0.00097 0.00011 -0.00086 -3.14152 D2 0.00063 -0.00002 -0.00068 0.00015 -0.00053 0.00010 D3 0.00008 0.00000 -0.00003 0.00001 -0.00002 0.00006 D4 3.14137 0.00001 0.00027 0.00004 0.00031 -3.14150 D5 0.00075 -0.00002 -0.00071 -0.00001 -0.00072 0.00002 D6 3.14061 0.00003 0.00091 0.00015 0.00105 -3.14152 D7 -3.14115 -0.00002 -0.00042 0.00003 -0.00039 -3.14154 D8 -0.00129 0.00003 0.00120 0.00018 0.00138 0.00010 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-7.410413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0723 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3886 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0756 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3886 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.074 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0723 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4494 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1293 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4213 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8509 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2977 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8513 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.1303 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4207 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4489 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9467 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.036 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0047 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0127 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0428 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -180.0564 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -179.9745 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -0.0737 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.234987 1.307979 0.028771 2 1 0 -3.786382 1.488772 -0.930109 3 1 0 -5.242410 0.941025 0.041858 4 6 0 -3.533985 1.540667 1.204603 5 1 0 -4.034021 1.340771 2.135663 6 6 0 -2.229682 2.014158 1.257339 7 1 0 -1.681186 2.231468 0.359947 8 1 0 -1.732019 2.178396 2.192800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073957 0.000000 3 H 1.072253 1.834329 0.000000 4 C 1.388571 2.150208 2.151804 0.000000 5 H 2.116709 3.079316 2.450310 1.075577 0.000000 6 C 2.455466 2.735741 3.421335 1.388589 2.116729 7 H 2.735765 2.578312 3.801149 2.150236 3.079341 8 H 3.421329 3.801125 4.298893 2.151816 2.450325 6 7 8 6 C 0.000000 7 H 1.073957 0.000000 8 H 1.072254 1.834325 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 -1.227730 0.198608 0.000129 2 1 0 -1.289137 1.270808 -0.000488 3 1 0 -2.149449 -0.349262 0.000071 4 6 0 -0.000009 -0.450106 -0.000002 5 1 0 -0.000019 -1.525683 -0.000242 6 6 0 1.227736 0.198602 -0.000192 7 1 0 1.289175 1.270801 0.000439 8 1 0 2.149444 -0.349288 0.000613 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7992796 10.3480086 8.7043292 ********************************************************************** 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 -- -11.17297 -11.17270 -11.16515 -1.07192 -0.94488 Alpha occ. eigenvalues -- -0.75875 -0.65681 -0.60321 -0.54000 -0.50761 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23152 0.28173 0.30867 0.32955 0.37780 Alpha virt. eigenvalues -- 0.39116 0.53007 0.58431 0.87933 0.90297 Alpha virt. eigenvalues -- 0.94267 1.00441 1.02662 1.08343 1.12329 Alpha virt. eigenvalues -- 1.12847 1.30905 1.34490 1.38285 1.41029 Alpha virt. eigenvalues -- 1.56108 1.60757 1.73844 1.82609 2.07167 Beta occ. eigenvalues -- -11.18026 -11.15336 -11.15310 -1.05742 -0.86916 Beta occ. eigenvalues -- -0.74874 -0.64757 -0.59270 -0.52854 -0.50413 Beta occ. eigenvalues -- -0.40717 Beta virt. eigenvalues -- 0.13006 0.27090 0.28822 0.31854 0.34896 Beta virt. eigenvalues -- 0.38797 0.39226 0.53163 0.59058 0.88558 Beta virt. eigenvalues -- 0.90776 1.00469 1.03558 1.09277 1.10780 Beta virt. eigenvalues -- 1.11226 1.13333 1.31475 1.35480 1.38390 Beta virt. eigenvalues -- 1.41726 1.56666 1.61112 1.74682 1.86432 Beta virt. eigenvalues -- 2.06952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343555 0.392793 0.389372 0.386990 -0.036111 -0.089394 2 H 0.392793 0.465844 -0.020261 -0.051634 0.001808 0.001489 3 H 0.389372 -0.020261 0.463690 -0.045907 -0.001180 0.002232 4 C 0.386990 -0.051634 -0.045907 5.309669 0.398682 0.386988 5 H -0.036111 0.001808 -0.001180 0.398682 0.444029 -0.036108 6 C -0.089394 0.001489 0.002232 0.386988 -0.036108 5.343557 7 H 0.001489 0.001593 0.000019 -0.051630 0.001808 0.392791 8 H 0.002232 0.000019 -0.000043 -0.045907 -0.001180 0.389371 7 8 1 C 0.001489 0.002232 2 H 0.001593 0.000019 3 H 0.000019 -0.000043 4 C -0.051630 -0.045907 5 H 0.001808 -0.001180 6 C 0.392791 0.389371 7 H 0.465843 -0.020262 8 H -0.020262 0.463693 Mulliken atomic charges: 1 1 C -0.390927 2 H 0.208348 3 H 0.212079 4 C -0.287251 5 H 0.228250 6 C -0.390925 7 H 0.208349 8 H 0.212077 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029500 4 C -0.059001 6 C 0.029501 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159778 -0.018446 -0.018094 -0.008397 -0.004158 -0.030204 2 H -0.018446 -0.072381 0.002514 0.002703 -0.000001 0.000024 3 H -0.018094 0.002514 -0.074773 0.002571 0.000210 -0.000020 4 C -0.008397 0.002703 0.002571 -0.881600 0.015428 -0.008399 5 H -0.004158 -0.000001 0.000210 0.015428 0.050421 -0.004158 6 C -0.030204 0.000024 -0.000020 -0.008399 -0.004158 1.159815 7 H 0.000024 -0.000069 -0.000010 0.002703 -0.000001 -0.018446 8 H -0.000020 -0.000010 0.000005 0.002571 0.000210 -0.018094 7 8 1 C 0.000024 -0.000020 2 H -0.000069 -0.000010 3 H -0.000010 0.000005 4 C 0.002703 0.002571 5 H -0.000001 0.000210 6 C -0.018446 -0.018094 7 H -0.072383 0.002514 8 H 0.002514 -0.074776 Mulliken atomic spin densities: 1 1 C 1.080483 2 H -0.085665 3 H -0.087597 4 C -0.872421 5 H 0.057950 6 C 1.080517 7 H -0.085667 8 H -0.087600 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0291 Z= 0.0004 Tot= 0.0291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7675 YY= -17.6638 ZZ= -22.3678 XY= 0.0000 XZ= 0.0029 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4989 YY= 1.6025 ZZ= -3.1014 XY= 0.0000 XZ= 0.0029 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.4367 ZZZ= 0.0005 XYY= 0.0000 XXY= -0.9613 XXZ= 0.0034 XZZ= 0.0000 YZZ= -0.0199 YYZ= -0.0005 XYZ= 0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -155.9674 YYYY= -45.4747 ZZZZ= -23.3134 XXXY= 0.0001 XXXZ= 0.0125 YYYX= 0.0002 YYYZ= 0.0011 ZZZX= 0.0034 ZZZY= 0.0001 XXYY= -34.6784 XXZZ= -35.6083 YYZZ= -13.2324 XXYZ= -0.0014 YYXZ= 0.0034 ZZXY= 0.0000 N-N= 6.502487217390D+01 E-N=-5.939264519120D+02 KE= 1.727140696402D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18469 207.62129 74.08444 69.25501 2 H(1) -0.02146 -95.93825 -34.23315 -32.00156 3 H(1) -0.02193 -98.03760 -34.98225 -32.70182 4 C(13) -0.16279 -183.00819 -65.30187 -61.04496 5 H(1) 0.01482 66.26350 23.64446 22.10312 6 C(13) 0.18469 207.63028 74.08765 69.25801 7 H(1) -0.02146 -95.94133 -34.23425 -32.00258 8 H(1) -0.02193 -98.04047 -34.98328 -32.70278 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.367591 -0.365508 0.733099 2 Atom -0.055478 0.067068 -0.011590 3 Atom 0.032179 -0.022632 -0.009547 4 Atom 0.260083 0.218589 -0.478672 5 Atom 0.042095 -0.037920 -0.004174 6 Atom -0.367602 -0.365521 0.733124 7 Atom -0.055480 0.067071 -0.011591 8 Atom 0.032178 -0.022630 -0.009548 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.014907 0.000038 0.000347 2 Atom -0.003686 0.000003 -0.000054 3 Atom 0.063090 0.000002 0.000015 4 Atom -0.000002 -0.000089 0.000091 5 Atom -0.000001 -0.000010 -0.000015 6 Atom -0.014907 -0.000418 -0.000083 7 Atom 0.003691 -0.000015 0.000062 8 Atom -0.063093 0.000060 -0.000050 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.193 -18.267 -17.076 0.7313 -0.6820 0.0002 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.6820 0.7313 -0.0003 Bcc 0.7331 98.375 35.103 32.814 0.0000 0.0003 1.0000 Baa -0.0556 -29.659 -10.583 -9.893 0.9995 0.0300 0.0000 2 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 0.0000 0.0007 1.0000 Bcc 0.0672 35.844 12.790 11.956 -0.0300 0.9995 -0.0007 Baa -0.0640 -34.153 -12.187 -11.392 -0.5484 0.8362 -0.0002 3 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0002 0.0001 1.0000 Bcc 0.0736 39.247 14.004 13.091 0.8362 0.5484 0.0001 Baa -0.4787 -64.233 -22.920 -21.426 0.0001 -0.0001 1.0000 4 C(13) Bbb 0.2186 29.332 10.467 9.784 0.0000 1.0000 0.0001 Bcc 0.2601 34.901 12.453 11.642 1.0000 0.0000 -0.0001 Baa -0.0379 -20.232 -7.219 -6.749 0.0000 1.0000 0.0004 5 H(1) Bbb -0.0042 -2.227 -0.795 -0.743 0.0002 -0.0004 1.0000 Bcc 0.0421 22.460 8.014 7.492 1.0000 0.0000 -0.0002 Baa -0.3815 -51.194 -18.267 -17.077 0.7313 0.6820 0.0003 6 C(13) Bbb -0.3516 -47.184 -16.836 -15.739 -0.6820 0.7313 -0.0002 Bcc 0.7331 98.378 35.104 32.815 -0.0004 -0.0001 1.0000 Baa -0.0556 -29.661 -10.584 -9.894 0.9995 -0.0301 0.0004 7 H(1) Bbb -0.0116 -6.184 -2.207 -2.063 -0.0004 -0.0008 1.0000 Bcc 0.0672 35.845 12.790 11.957 0.0301 0.9995 0.0008 Baa -0.0640 -34.155 -12.187 -11.393 0.5485 0.8362 0.0002 8 H(1) Bbb -0.0095 -5.094 -1.818 -1.699 -0.0009 0.0004 1.0000 Bcc 0.0736 39.249 14.005 13.092 0.8362 -0.5485 0.0009 --------------------------------------------------------------------------------- 1\1\GINC-CX1-7-36-1\FOpt\UHF\3-21G\C3H5(2)\SCAN-USER-1\12-Dec-2011\0\\ # opt hf/3-21g geom=connectivity\\C3H5 optimisation HF/3-21G\\0,2\C,-4 .2349867823,1.3079793948,0.0287709527\H,-3.7863824694,1.4887723464,-0. 9301093516\H,-5.2424096684,0.9410254232,0.0418582237\C,-3.5339848853,1 .540667122,1.2046034677\H,-4.0340214391,1.3407713897,2.1356629802\C,-2 .2296821265,2.014157575,1.2573391392\H,-1.6811858736,2.2314679531,0.35 9946968\H,-1.7320188354,2.1783955658,2.1927996802\\Version=EM64L-G09Re vB.01\State=2-A\HF=-115.82304\S2=0.974695\S2-1=0.\S2A=0.758976\RMSD=4. 993e-09\RMSF=2.589e-05\Dipole=-0.0053812,-0.0019774,0.0099213\Quadrupo le=0.7299436,-1.9009932,1.1710495,1.1069396,-0.0105111,-0.0686791\PG=C 01 [X(C3H5)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 0 minutes 46.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 12 22:13:20 2011.