Entering Link 1 = C:\G09W\l1.exe PID= 4508. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: IA32W-G09RevB.01 12-Aug-2010 15-Mar-2012 ****************************************** %chk=H:\Computational Lab\Module 3\Cope rearrangement\Chair_Opt\OptHFallyl.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C -4.57055 -0.18405 0. H -4.2139 -1.19286 0. H -4.21388 0.32035 -0.87365 C -4.05721 0.54191 1.2574 H -2.98721 0.54189 1.25741 C -4.57055 -0.18405 2.51481 H -4.2139 -1.19286 2.51481 H -4.21388 0.32035 3.38846 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) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 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) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 60.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -180.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -60.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 34 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.570552 -0.184049 0.000000 2 1 0 -4.213898 -1.192859 0.000000 3 1 0 -4.213879 0.320349 -0.873652 4 6 0 -4.057210 0.541907 1.257405 5 1 0 -2.987210 0.541892 1.257406 6 6 0 -4.570554 -0.184048 2.514810 7 1 0 -4.213901 -1.192859 2.514810 8 1 0 -4.213881 0.320350 3.388461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468845 2.468847 1.070000 0.000000 6 C 2.514810 2.732978 3.444315 1.540000 2.148263 7 H 2.732978 2.514810 3.710993 2.148263 2.468845 8 H 3.444314 3.710993 4.262112 2.148263 2.468846 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 CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113954 -0.297461 1.257405 2 1 0 -0.759698 -0.915224 1.257405 3 1 0 0.113956 0.320304 2.131056 4 6 0 0.113954 0.591658 0.000000 5 1 0 -0.759697 1.209423 0.000000 6 6 0 0.113954 -0.297461 -1.257405 7 1 0 -0.759698 -0.915224 -1.257405 8 1 0 0.113956 0.320304 -2.131056 --------------------------------------------------------------------- Rotational constants (GHZ): 42.7153261 9.6474222 8.4202935 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 62.2706078563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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=1317665. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(UHF) = -115.698746595 A.U. after 17 cycles Convg = 0.2487D-08 -V/T = 2.0020 = 0.0000 = 0.0000 = 0.5000 = 1.7075 S= 0.8991 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.7075, after 0.8866 ********************************************************************** 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 -- -11.18913 -11.18881 -11.17372 -1.04715 -0.94382 Alpha occ. eigenvalues -- -0.75029 -0.61582 -0.58027 -0.56675 -0.48306 Alpha occ. eigenvalues -- -0.42075 -0.39551 Alpha virt. eigenvalues -- 0.14640 0.27940 0.33649 0.34127 0.35830 Alpha virt. eigenvalues -- 0.37527 0.43802 0.44924 0.88413 0.93831 Alpha virt. eigenvalues -- 0.95973 0.97751 0.97980 1.05990 1.09219 Alpha virt. eigenvalues -- 1.16218 1.24244 1.24684 1.36263 1.36361 Alpha virt. eigenvalues -- 1.41703 1.42011 1.77481 1.94881 2.21147 Beta occ. eigenvalues -- -11.20367 -11.16071 -11.16038 -1.04052 -0.86266 Beta occ. eigenvalues -- -0.75054 -0.60235 -0.57150 -0.55498 -0.47127 Beta occ. eigenvalues -- -0.39077 Beta virt. eigenvalues -- 0.14483 0.15046 0.28883 0.34642 0.35055 Beta virt. eigenvalues -- 0.35946 0.40018 0.43333 0.45936 0.90614 Beta virt. eigenvalues -- 0.96403 0.97397 0.98302 1.07137 1.07392 Beta virt. eigenvalues -- 1.10564 1.15082 1.23298 1.26946 1.37256 Beta virt. eigenvalues -- 1.37379 1.42390 1.42662 1.79002 1.99406 Beta virt. eigenvalues -- 2.19969 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.546299 0.359724 0.367231 0.251770 -0.056774 -0.096740 2 H 0.359724 0.530044 -0.036623 -0.058614 0.002975 -0.000501 3 H 0.367231 -0.036623 0.521765 -0.053054 -0.000092 0.003918 4 C 0.251770 -0.058614 -0.053054 5.631179 0.361265 0.251770 5 H -0.056774 0.002975 -0.000092 0.361265 0.519441 -0.056774 6 C -0.096740 -0.000501 0.003918 0.251770 -0.056774 5.546299 7 H -0.000501 0.002362 -0.000073 -0.058614 0.002975 0.359724 8 H 0.003918 -0.000073 -0.000080 -0.053054 -0.000092 0.367231 7 8 1 C -0.000501 0.003918 2 H 0.002362 -0.000073 3 H -0.000073 -0.000080 4 C -0.058614 -0.053054 5 H 0.002975 -0.000092 6 C 0.359724 0.367231 7 H 0.530044 -0.036623 8 H -0.036623 0.521765 Mulliken atomic charges: 1 1 C -0.374927 2 H 0.200706 3 H 0.197008 4 C -0.272649 5 H 0.227076 6 C -0.374927 7 H 0.200706 8 H 0.197008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022787 4 C -0.045574 6 C 0.022787 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.472008 -0.030659 -0.031741 0.011644 -0.033324 -0.031480 2 H -0.030659 -0.139578 0.013238 0.030399 0.000190 0.001550 3 H -0.031741 0.013238 -0.087531 0.013986 -0.000993 0.000105 4 C 0.011644 0.030399 0.013986 -1.588066 0.044150 0.011644 5 H -0.033324 0.000190 -0.000993 0.044150 0.181464 -0.033324 6 C -0.031480 0.001550 0.000105 0.011644 -0.033324 1.472008 7 H 0.001550 -0.003126 0.000031 0.030399 0.000190 -0.030659 8 H 0.000105 0.000031 0.000008 0.013986 -0.000993 -0.031741 7 8 1 C 0.001550 0.000105 2 H -0.003126 0.000031 3 H 0.000031 0.000008 4 C 0.030399 0.013986 5 H 0.000190 -0.000993 6 C -0.030659 -0.031741 7 H -0.139578 0.013238 8 H 0.013238 -0.087531 Mulliken atomic spin densities: 1 1 C 1.358103 2 H -0.127955 3 H -0.092898 4 C -1.431858 5 H 0.157359 6 C 1.358103 7 H -0.127955 8 H -0.092898 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 187.2455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5248 Y= 0.3748 Z= 0.0000 Tot= 1.5702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4921 YY= -20.8071 ZZ= -19.7970 XY= 0.3293 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1267 YY= -0.4417 ZZ= 0.5684 XY= 0.3293 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2913 YYY= 0.4201 ZZZ= 0.0000 XYY= -2.4113 XXY= -0.0485 XXZ= 0.0000 XZZ= -2.2909 YZZ= 2.5341 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.5681 YYYY= -55.4817 ZZZZ= -175.1752 XXXY= -0.8861 XXXZ= 0.0000 YYYX= -1.3510 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.0399 XXZZ= -36.2634 YYZZ= -39.2691 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5043 N-N= 6.227060785630D+01 E-N=-5.854633371719D+02 KE= 1.725222611430D+02 Symmetry A' KE= 1.128009770648D+02 Symmetry A" KE= 5.972128407813D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.40762 458.24232 163.51225 152.85319 2 H(1) -0.03247 -145.12374 -51.78376 -48.40807 3 H(1) -0.02075 -92.74725 -33.09452 -30.93715 4 C(13) -0.43158 -485.17625 -173.12294 -161.83738 5 H(1) 0.04734 211.60200 75.50485 70.58283 6 C(13) 0.40762 458.24232 163.51225 152.85319 7 H(1) -0.03247 -145.12374 -51.78376 -48.40807 8 H(1) -0.02075 -92.74725 -33.09452 -30.93715 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.404919 -0.020394 -0.384525 2 Atom 0.067139 -0.002936 -0.064203 3 Atom -0.028629 0.004460 0.024169 4 Atom -0.400926 0.012224 0.388702 5 Atom -0.075839 0.001155 0.074684 6 Atom 0.404919 -0.020394 -0.384525 7 Atom 0.067139 -0.002936 -0.064203 8 Atom -0.028629 0.004460 0.024169 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.584416 -0.010659 0.015629 2 Atom 0.047909 -0.001352 0.009399 3 Atom -0.022537 0.008150 0.084494 4 Atom -0.596950 0.000000 0.000000 5 Atom 0.042277 0.000000 0.000000 6 Atom -0.584416 0.010659 -0.015629 7 Atom 0.047909 0.001352 -0.009399 8 Atom -0.022537 -0.008150 -0.084494 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.4306 -57.785 -20.619 -19.275 0.5659 0.8117 -0.1444 1 C(13) Bbb -0.3838 -51.504 -18.378 -17.180 0.0948 0.1099 0.9894 Bcc 0.8144 109.288 38.997 36.455 0.8190 -0.5736 -0.0148 Baa -0.0663 -35.392 -12.629 -11.805 0.0847 -0.2085 0.9744 2 H(1) Bbb -0.0252 -13.437 -4.795 -4.482 -0.4463 0.8664 0.2242 Bcc 0.0915 48.828 17.423 16.287 0.8909 0.4538 0.0197 Baa -0.0804 -42.897 -15.307 -14.309 0.3977 0.6983 -0.5952 3 H(1) Bbb -0.0196 -10.463 -3.734 -3.490 0.9148 -0.2518 0.3158 Bcc 0.1000 53.361 19.040 17.799 -0.0706 0.6701 0.7389 Baa -0.8260 -110.846 -39.553 -36.974 0.8146 0.5801 0.0000 4 C(13) Bbb 0.3887 52.160 18.612 17.399 0.0000 0.0000 1.0000 Bcc 0.4373 58.686 20.941 19.575 -0.5801 0.8146 0.0000 Baa -0.0945 -50.432 -17.995 -16.822 0.9147 -0.4042 0.0000 5 H(1) Bbb 0.0198 10.584 3.777 3.530 0.4042 0.9147 0.0000 Bcc 0.0747 39.848 14.219 13.292 0.0000 0.0000 1.0000 Baa -0.4306 -57.785 -20.619 -19.275 0.5659 0.8117 0.1444 6 C(13) Bbb -0.3838 -51.504 -18.378 -17.180 -0.0948 -0.1099 0.9894 Bcc 0.8144 109.288 38.997 36.455 0.8190 -0.5736 0.0148 Baa -0.0663 -35.392 -12.629 -11.805 -0.0847 0.2085 0.9744 7 H(1) Bbb -0.0252 -13.437 -4.795 -4.482 -0.4463 0.8664 -0.2242 Bcc 0.0915 48.828 17.423 16.287 0.8909 0.4538 -0.0197 Baa -0.0804 -42.897 -15.307 -14.309 0.3977 0.6983 0.5952 8 H(1) Bbb -0.0196 -10.463 -3.734 -3.490 0.9148 -0.2518 -0.3158 Bcc 0.1000 53.361 19.040 17.799 0.0706 -0.6701 0.7389 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.046757119 0.035773904 0.017196260 2 1 -0.016682151 -0.017244603 0.000860733 3 1 -0.012472183 0.003440020 -0.015212017 4 6 -0.047924997 -0.070032891 -0.000000012 5 1 0.012719425 0.026094251 0.000000001 6 6 0.046757143 0.035773893 -0.017196217 7 1 -0.016682150 -0.017244603 -0.000860746 8 1 -0.012472205 0.003440029 0.015211997 ------------------------------------------------------------------- Cartesian Forces: Max 0.070032891 RMS 0.027016924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028506050 RMS 0.016961039 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=-4.99990808D-02 EMin= 2.36824854D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.11296689 RMS(Int)= 0.01909189 Iteration 2 RMS(Cart)= 0.01375613 RMS(Int)= 0.00909676 Iteration 3 RMS(Cart)= 0.00029144 RMS(Int)= 0.00909362 Iteration 4 RMS(Cart)= 0.00000408 RMS(Int)= 0.00909362 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00909362 ClnCor: largest displacement from symmetrization is 8.65D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01070 0.00000 0.01965 0.01965 2.04166 R2 2.02201 0.00988 0.00000 0.01815 0.01815 2.04016 R3 2.91018 -0.01855 0.00000 -0.04292 -0.04292 2.86726 R4 2.02201 0.01272 0.00000 0.02336 0.02336 2.04537 R5 2.91018 -0.01855 0.00000 -0.04292 -0.04292 2.86726 R6 2.02201 0.01070 0.00000 0.01965 0.01965 2.04166 R7 2.02201 0.00988 0.00000 0.01815 0.01815 2.04016 A1 1.91063 0.00077 0.00000 0.06616 0.04759 1.95823 A2 1.91063 0.02059 0.00000 0.10771 0.09453 2.00516 A3 1.91063 0.02540 0.00000 0.12545 0.11239 2.02302 A4 1.91063 0.00198 0.00000 0.06631 0.05583 1.96646 A5 1.91063 0.02851 0.00000 0.10122 0.09301 2.00365 A6 1.91063 0.00198 0.00000 0.06631 0.05583 1.96646 A7 1.91063 0.02059 0.00000 0.10771 0.09453 2.00516 A8 1.91063 0.02540 0.00000 0.12545 0.11239 2.02302 A9 1.91063 0.00077 0.00000 0.06616 0.04759 1.95823 D1 1.04720 0.02837 0.00000 0.25223 0.26033 1.30752 D2 -1.04720 0.00727 0.00000 0.06843 0.07220 -0.97499 D3 -1.04720 -0.00073 0.00000 0.02841 0.02464 -1.02256 D4 3.14159 -0.02184 0.00000 -0.15539 -0.16348 2.97811 D5 1.04720 -0.00727 0.00000 -0.06843 -0.07220 0.97499 D6 -3.14159 0.02184 0.00000 0.15539 0.16348 -2.97811 D7 -1.04720 -0.02837 0.00000 -0.25223 -0.26033 -1.30752 D8 1.04720 0.00073 0.00000 -0.02841 -0.02464 1.02256 Item Value Threshold Converged? Maximum Force 0.028506 0.000450 NO RMS Force 0.016961 0.000300 NO Maximum Displacement 0.203270 0.001800 NO RMS Displacement 0.113378 0.001200 NO Predicted change in Energy=-3.161857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.493675 -0.184613 -0.020842 2 1 0 -4.267449 -1.237494 -0.107566 3 1 0 -4.289449 0.353068 -0.934485 4 6 0 -4.004592 0.470405 1.257405 5 1 0 -2.935340 0.638354 1.257406 6 6 0 -4.493677 -0.184612 2.535652 7 1 0 -4.267451 -1.237493 2.622377 8 1 0 -4.289452 0.353069 3.449295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080397 0.000000 3 H 1.079607 1.792810 0.000000 4 C 1.517289 2.202081 2.213435 0.000000 5 H 2.177063 2.675158 2.592178 1.082362 0.000000 6 C 2.556494 2.854180 3.517479 1.517289 2.177063 7 H 2.854180 2.729943 3.896362 2.202081 2.675158 8 H 3.517479 3.896362 4.383780 2.213435 2.592178 6 7 8 6 C 0.000000 7 H 1.080397 0.000000 8 H 1.079607 1.792810 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089678 -0.268956 1.278247 2 1 0 -0.721523 -0.977257 1.364971 3 1 0 0.247727 0.284062 2.191890 4 6 0 0.089678 0.548510 0.000000 5 1 0 -0.666607 1.322810 0.000000 6 6 0 0.089678 -0.268956 -1.278247 7 1 0 -0.721523 -0.977257 -1.364971 8 1 0 0.247727 0.284062 -2.191890 --------------------------------------------------------------------- Rotational constants (GHZ): 45.7546061 9.2835221 8.1626079 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 61.9357694021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.6917 S= 0.8935 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=1317665. SCF Done: E(UHF) = -115.728590926 A.U. after 14 cycles Convg = 0.3246D-08 -V/T = 2.0032 = 0.0000 = 0.0000 = 0.5000 = 1.6374 S= 0.8738 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.6374, after 0.8739 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033354069 0.018582272 0.014769811 2 1 -0.015930291 -0.004808306 0.003296399 3 1 -0.005175723 0.001438914 0.000250336 4 6 -0.022686714 -0.056704781 0.000000002 5 1 -0.001809422 0.026279031 -0.000000010 6 6 0.033354090 0.018582263 -0.014769775 7 1 -0.015930286 -0.004808308 -0.003296419 8 1 -0.005175722 0.001438914 -0.000250344 ------------------------------------------------------------------- Cartesian Forces: Max 0.056704781 RMS 0.018718560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025946337 RMS 0.011216206 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= -2.98D-02 DEPred=-3.16D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D-01 1.5555D+00 Trust test= 9.44D-01 RLast= 5.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.530 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12088047 RMS(Int)= 0.10167317 Iteration 2 RMS(Cart)= 0.06620684 RMS(Int)= 0.04707369 Iteration 3 RMS(Cart)= 0.00940367 RMS(Int)= 0.04633672 Iteration 4 RMS(Cart)= 0.00011521 RMS(Int)= 0.04633664 Iteration 5 RMS(Cart)= 0.00000282 RMS(Int)= 0.04633664 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.04633664 ClnCor: largest displacement from symmetrization is 7.36D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04166 0.00109 0.03930 0.00000 0.03930 2.08095 R2 2.04016 -0.00047 0.03631 0.00000 0.03631 2.07647 R3 2.86726 -0.02595 -0.08583 0.00000 -0.08583 2.78143 R4 2.04537 0.00229 0.04672 0.00000 0.04672 2.09209 R5 2.86726 -0.02595 -0.08583 0.00000 -0.08583 2.78143 R6 2.04166 0.00109 0.03930 0.00000 0.03930 2.08095 R7 2.04016 -0.00047 0.03631 0.00000 0.03631 2.07647 A1 1.95823 0.00196 0.09518 0.00000 0.00894 1.96716 A2 2.00516 0.01034 0.18906 0.00000 0.10631 2.11147 A3 2.02302 0.00375 0.22478 0.00000 0.14228 2.16530 A4 1.96646 0.00453 0.11166 0.00000 0.05811 2.02457 A5 2.00365 0.00412 0.18603 0.00000 0.13594 2.13958 A6 1.96646 0.00453 0.11166 0.00000 0.05811 2.02457 A7 2.00516 0.01034 0.18906 0.00000 0.10631 2.11147 A8 2.02302 0.00375 0.22478 0.00000 0.14228 2.16530 A9 1.95823 0.00196 0.09518 0.00000 0.00894 1.96716 D1 1.30752 0.02197 0.52065 0.00000 0.53646 1.84398 D2 -0.97499 0.00706 0.14441 0.00000 0.14945 -0.82555 D3 -1.02256 0.00329 0.04928 0.00000 0.04424 -0.97832 D4 2.97811 -0.01163 -0.32696 0.00000 -0.34277 2.63534 D5 0.97499 -0.00706 -0.14441 0.00000 -0.14945 0.82555 D6 -2.97811 0.01163 0.32696 0.00000 0.34277 -2.63534 D7 -1.30752 -0.02197 -0.52065 0.00000 -0.53646 -1.84398 D8 1.02256 -0.00329 -0.04928 0.00000 -0.04424 0.97832 Item Value Threshold Converged? Maximum Force 0.025946 0.000450 NO RMS Force 0.011216 0.000300 NO Maximum Displacement 0.315483 0.001800 NO RMS Displacement 0.170235 0.001200 NO Predicted change in Energy=-2.066014D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.348349 -0.198135 -0.033572 2 1 0 -4.368625 -1.282688 -0.223195 3 1 0 -4.419004 0.395150 -0.955759 4 6 0 -3.886076 0.336727 1.257405 5 1 0 -2.883042 0.805301 1.257406 6 6 0 -4.348351 -0.198134 2.548381 7 1 0 -4.368628 -1.282687 2.738005 8 1 0 -4.419008 0.395151 3.470568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101192 0.000000 3 H 1.098821 1.831482 0.000000 4 C 1.471868 2.246672 2.277174 0.000000 5 H 2.195594 2.959533 2.724977 1.107085 0.000000 6 C 2.581953 2.976290 3.554712 1.471868 2.195594 7 H 2.976290 2.961200 4.057286 2.246672 2.959533 8 H 3.554712 4.057286 4.426327 2.277174 2.724977 6 7 8 6 C 0.000000 7 H 1.101192 0.000000 8 H 1.098821 1.831482 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041624 -0.221598 1.290977 2 1 0 -0.652227 -1.055406 1.480600 3 1 0 0.483031 0.181067 2.213164 4 6 0 0.041624 0.485350 0.000000 5 1 0 -0.410848 1.495749 0.000000 6 6 0 0.041624 -0.221598 -1.290977 7 1 0 -0.652227 -1.055406 -1.480600 8 1 0 0.483031 0.181067 -2.213164 --------------------------------------------------------------------- Rotational constants (GHZ): 49.9554368 9.0719203 8.0232472 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 61.9880647517 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.5974 S= 0.8592 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=1317665. SCF Done: E(UHF) = -115.757140091 A.U. after 15 cycles Convg = 0.5405D-08 -V/T = 2.0047 = 0.0000 = 0.0000 = 0.5000 = 1.4464 S= 0.8025 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.4464, after 0.8397 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011659377 -0.010377387 -0.000024527 2 1 -0.012893399 0.013491225 0.010319130 3 1 0.009667085 -0.001976033 0.017796938 4 6 0.010120644 -0.021309117 0.000000014 5 1 -0.026986809 0.019033524 -0.000000025 6 6 0.011659377 -0.010377387 0.000024550 7 1 -0.012893385 0.013491219 -0.010319157 8 1 0.009667110 -0.001976044 -0.017796923 ------------------------------------------------------------------- Cartesian Forces: Max 0.026986809 RMS 0.012701679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027701180 RMS 0.013713718 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. Linear search step of 0.692 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08543553 RMS(Int)= 0.29531657 Iteration 2 RMS(Cart)= 0.06513483 RMS(Int)= 0.20915084 Iteration 3 RMS(Cart)= 0.06507025 RMS(Int)= 0.14583397 Iteration 4 RMS(Cart)= 0.06334166 RMS(Int)= 0.11497705 Iteration 5 RMS(Cart)= 0.01514924 RMS(Int)= 0.11353631 Iteration 6 RMS(Cart)= 0.00419454 RMS(Int)= 0.11357252 Iteration 7 RMS(Cart)= 0.00170930 RMS(Int)= 0.11362542 Iteration 8 RMS(Cart)= 0.00117369 RMS(Int)= 0.11366976 Iteration 9 RMS(Cart)= 0.00072754 RMS(Int)= 0.11370189 Iteration 10 RMS(Cart)= 0.00046253 RMS(Int)= 0.11372388 Iteration 11 RMS(Cart)= 0.00029227 RMS(Int)= 0.11373845 Iteration 12 RMS(Cart)= 0.00018495 RMS(Int)= 0.11374793 Iteration 13 RMS(Cart)= 0.00011699 RMS(Int)= 0.11375404 Iteration 14 RMS(Cart)= 0.00007401 RMS(Int)= 0.11375794 Iteration 15 RMS(Cart)= 0.00004681 RMS(Int)= 0.11376043 Iteration 16 RMS(Cart)= 0.00002961 RMS(Int)= 0.11376200 Iteration 17 RMS(Cart)= 0.00001873 RMS(Int)= 0.11376301 Iteration 18 RMS(Cart)= 0.00001185 RMS(Int)= 0.11376364 Iteration 19 RMS(Cart)= 0.00000750 RMS(Int)= 0.11376404 Iteration 20 RMS(Cart)= 0.00000474 RMS(Int)= 0.11376430 Iteration 21 RMS(Cart)= 0.00000300 RMS(Int)= 0.11376446 Iteration 22 RMS(Cart)= 0.00000190 RMS(Int)= 0.11376456 Iteration 23 RMS(Cart)= 0.00000120 RMS(Int)= 0.11376463 Iteration 24 RMS(Cart)= 0.00000076 RMS(Int)= 0.11376467 ClnCor: largest displacement from symmetrization is 9.67D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08095 -0.01483 0.07859 0.00000 0.07859 2.15954 R2 2.07647 -0.01662 0.07262 0.00000 0.07262 2.14909 R3 2.78143 -0.02770 -0.17167 0.00000 -0.17167 2.60976 R4 2.09209 -0.01639 0.09344 0.00000 0.09344 2.18553 R5 2.78143 -0.02770 -0.17167 0.00000 -0.17167 2.60976 R6 2.08095 -0.01483 0.07859 0.00000 0.07859 2.15954 R7 2.07647 -0.01662 0.07262 0.00000 0.07262 2.14909 A1 1.96716 0.00970 0.01787 0.00000 -0.21431 1.75286 A2 2.11147 0.00379 0.21262 0.00000 0.03234 2.14382 A3 2.16530 -0.01232 0.28456 0.00000 0.10878 2.27408 A4 2.02457 0.00818 0.11621 0.00000 -0.03216 1.99241 A5 2.13958 -0.01412 0.27188 0.00000 0.12746 2.26705 A6 2.02457 0.00818 0.11621 0.00000 -0.03216 1.99241 A7 2.11147 0.00379 0.21262 0.00000 0.03234 2.14382 A8 2.16530 -0.01232 0.28456 0.00000 0.10878 2.27408 A9 1.96716 0.00970 0.01787 0.00000 -0.21431 1.75286 D1 1.84398 0.01621 1.07292 0.00000 1.02840 2.87238 D2 -0.82555 0.00838 0.29889 0.00000 0.27064 -0.55491 D3 -0.97832 0.00976 0.08848 0.00000 0.11673 -0.86159 D4 2.63534 0.00193 -0.68555 0.00000 -0.64103 1.99431 D5 0.82555 -0.00838 -0.29889 0.00000 -0.27064 0.55491 D6 -2.63534 -0.00193 0.68555 0.00000 0.64103 -1.99431 D7 -1.84398 -0.01621 -1.07292 0.00000 -1.02840 -2.87238 D8 0.97832 -0.00976 -0.08848 0.00000 -0.11673 0.86159 Item Value Threshold Converged? Maximum Force 0.027701 0.000450 NO RMS Force 0.013714 0.000300 NO Maximum Displacement 0.484083 0.001800 NO RMS Displacement 0.266659 0.001200 NO Predicted change in Energy=-1.458383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.092184 -0.237191 0.006321 2 1 0 -4.556639 -1.258816 -0.209348 3 1 0 -4.578270 0.386642 -0.810924 4 6 0 -3.636134 0.128919 1.257405 5 1 0 -2.950759 1.060492 1.257406 6 6 0 -4.092186 -0.237190 2.508489 7 1 0 -4.556641 -1.258815 2.724158 8 1 0 -4.578273 0.386643 3.325733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.142782 0.000000 3 H 1.137249 1.752112 0.000000 4 C 1.381025 2.219122 2.287363 0.000000 5 H 2.133552 3.179529 2.716773 1.156532 0.000000 6 C 2.502169 2.940421 3.412323 1.381025 2.133552 7 H 2.940421 2.933506 3.899334 2.219122 3.179529 8 H 3.412323 3.899334 4.136658 2.287363 2.716773 6 7 8 6 C 0.000000 7 H 1.142782 0.000000 8 H 1.137249 1.752112 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037700 -0.140473 1.251084 2 1 0 -0.543617 -1.142214 1.466753 3 1 0 0.753069 -0.128998 2.068329 4 6 0 -0.037700 0.444351 0.000000 5 1 0 0.259694 1.561993 0.000000 6 6 0 -0.037700 -0.140473 -1.251084 7 1 0 -0.543617 -1.142214 -1.466753 8 1 0 0.753069 -0.128998 -2.068329 --------------------------------------------------------------------- Rotational constants (GHZ): 51.6276183 9.7071943 8.5984743 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.6289015091 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.3636 S= 0.7703 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=1317665. SCF Done: E(UHF) = -115.752274528 A.U. after 16 cycles Convg = 0.7848D-08 -V/T = 2.0047 = 0.0000 = 0.0000 = 0.5000 = 1.1678 S= 0.6907 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1678, after 0.7864 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.058638201 -0.057462655 -0.057932441 2 1 0.016992575 0.024875041 0.022786750 3 1 0.040570395 0.002491230 0.028285882 4 6 0.036571422 0.085438119 -0.000000001 5 1 -0.034420949 -0.025245357 -0.000000016 6 6 -0.058638283 -0.057462618 0.057932395 7 1 0.016992607 0.024875027 -0.022786741 8 1 0.040570435 0.002491212 -0.028285826 ------------------------------------------------------------------- Cartesian Forces: Max 0.085438119 RMS 0.040005421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040733102 RMS 0.021517619 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 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00334 0.00549 0.01005 0.01369 Eigenvalues --- 0.09210 0.15731 0.16000 0.16000 0.16364 Eigenvalues --- 0.20093 0.28519 0.31240 0.35025 0.37230 Eigenvalues --- 0.37230 0.37238 0.37246 RFO step: Lambda=-4.21965829D-02 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.51985. Iteration 1 RMS(Cart)= 0.09344205 RMS(Int)= 0.09020609 Iteration 2 RMS(Cart)= 0.07771419 RMS(Int)= 0.02704712 Iteration 3 RMS(Cart)= 0.01972262 RMS(Int)= 0.01992129 Iteration 4 RMS(Cart)= 0.00037969 RMS(Int)= 0.01991646 Iteration 5 RMS(Cart)= 0.00000494 RMS(Int)= 0.01991646 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01991646 ClnCor: largest displacement from symmetrization is 4.07D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15954 -0.03344 -0.04086 -0.08961 -0.13047 2.02907 R2 2.14909 -0.03630 -0.03775 -0.09165 -0.12940 2.01969 R3 2.60976 0.01455 0.08924 0.03411 0.12335 2.73311 R4 2.18553 -0.04073 -0.04858 -0.10497 -0.15355 2.03198 R5 2.60976 0.01455 0.08924 0.03411 0.12335 2.73311 R6 2.15954 -0.03344 -0.04086 -0.08961 -0.13047 2.02907 R7 2.14909 -0.03630 -0.03775 -0.09165 -0.12940 2.01969 A1 1.75286 0.03033 0.11141 0.14593 0.29110 2.04396 A2 2.14382 -0.01048 -0.01681 -0.03923 -0.02272 2.12110 A3 2.27408 -0.01900 -0.05655 -0.14435 -0.16757 2.10652 A4 1.99241 0.00607 0.01672 0.04598 0.09300 2.08540 A5 2.26705 -0.01093 -0.06626 -0.11871 -0.15467 2.11238 A6 1.99241 0.00607 0.01672 0.04598 0.09300 2.08540 A7 2.14382 -0.01048 -0.01681 -0.03923 -0.02272 2.12110 A8 2.27408 -0.01900 -0.05655 -0.14435 -0.16757 2.10652 A9 1.75286 0.03033 0.11141 0.14593 0.29110 2.04396 D1 2.87238 0.00099 -0.53461 0.29682 -0.23547 2.63691 D2 -0.55491 0.00782 -0.14069 0.18935 0.05099 -0.50392 D3 -0.86159 0.01249 -0.06068 0.25204 0.18903 -0.67256 D4 1.99431 0.01931 0.33324 0.14457 0.47548 2.46979 D5 0.55491 -0.00782 0.14069 -0.18935 -0.05099 0.50392 D6 -1.99431 -0.01931 -0.33324 -0.14457 -0.47548 -2.46979 D7 -2.87238 -0.00099 0.53461 -0.29682 0.23547 -2.63691 D8 0.86159 -0.01249 0.06068 -0.25204 -0.18903 0.67256 Item Value Threshold Converged? Maximum Force 0.040733 0.000450 NO RMS Force 0.021518 0.000300 NO Maximum Displacement 0.343570 0.001800 NO RMS Displacement 0.152599 0.001200 NO Predicted change in Energy=-4.327889D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.212287 -0.267788 -0.001580 2 1 0 -4.538131 -1.286536 -0.095891 3 1 0 -4.396460 0.381194 -0.830539 4 6 0 -3.734659 0.260054 1.257405 5 1 0 -3.012663 1.056887 1.257405 6 6 0 -4.212289 -0.267788 2.516390 7 1 0 -4.538133 -1.286535 2.610702 8 1 0 -4.396463 0.381196 3.345348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073739 0.000000 3 H 1.068771 1.827868 0.000000 4 C 1.446302 2.206563 2.193665 0.000000 5 H 2.186071 3.106461 2.594411 1.075278 0.000000 6 C 2.517969 2.822771 3.414239 1.446302 2.186071 7 H 2.822771 2.706593 3.826687 2.206563 3.106461 8 H 3.414239 3.826687 4.175887 2.193665 2.594411 6 7 8 6 C 0.000000 7 H 1.073739 0.000000 8 H 1.068771 1.827868 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011280 -0.209806 1.258985 2 1 0 -0.453204 -1.183831 1.353297 3 1 0 0.560724 0.147839 2.087944 4 6 0 -0.011280 0.502055 0.000000 5 1 0 -0.011997 1.577332 0.000000 6 6 0 -0.011280 -0.209806 -1.258985 7 1 0 -0.453204 -1.183831 -1.353297 8 1 0 0.560724 0.147839 -2.087944 --------------------------------------------------------------------- Rotational constants (GHZ): 48.1170603 9.8327685 8.4026535 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 63.4310428198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.1662 S= 0.6901 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=1317665. SCF Done: E(UHF) = -115.794673022 A.U. after 15 cycles Convg = 0.3860D-08 -V/T = 2.0034 = 0.0000 = 0.0000 = 0.5000 = 1.1556 S= 0.6856 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.1556, after 0.7777 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013293408 0.005716753 0.027037410 2 1 -0.007260068 0.001400140 0.004476068 3 1 0.011445696 0.001302522 -0.006185480 4 6 -0.020296488 -0.029232453 -0.000000005 5 1 -0.014661622 0.012393638 -0.000000014 6 6 0.013293446 0.005716736 -0.027037395 7 1 -0.007260061 0.001400137 -0.004476079 8 1 0.011445687 0.001302526 0.006185496 ------------------------------------------------------------------- Cartesian Forces: Max 0.029232453 RMS 0.012921581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030892697 RMS 0.010596457 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 3 5 DE= -3.75D-02 DEPred=-4.33D-02 R= 8.67D-01 SS= 1.41D+00 RLast= 1.32D+00 DXNew= 8.4853D-01 3.9724D+00 Trust test= 8.67D-01 RLast= 1.32D+00 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00246 0.00337 0.00364 0.01869 Eigenvalues --- 0.12639 0.16000 0.16000 0.16000 0.16668 Eigenvalues --- 0.21886 0.24908 0.28519 0.34966 0.37230 Eigenvalues --- 0.37230 0.37239 0.37707 RFO step: Lambda=-2.49430588D-02 EMin= 2.36824854D-03 Quartic linear search produced a step of 0.34312. Iteration 1 RMS(Cart)= 0.11700377 RMS(Int)= 0.07838062 Iteration 2 RMS(Cart)= 0.06177795 RMS(Int)= 0.00738099 Iteration 3 RMS(Cart)= 0.00237481 RMS(Int)= 0.00691192 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00691192 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00691192 ClnCor: largest displacement from symmetrization is 1.49D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 0.00048 -0.01780 0.01892 0.00112 2.03019 R2 2.01969 0.00362 -0.01948 0.02688 0.00739 2.02708 R3 2.73311 -0.03089 -0.01658 -0.09632 -0.11290 2.62021 R4 2.03198 -0.00066 -0.02062 0.01877 -0.00186 2.03012 R5 2.73311 -0.03089 -0.01658 -0.09632 -0.11290 2.62021 R6 2.02907 0.00048 -0.01780 0.01892 0.00112 2.03019 R7 2.01969 0.00362 -0.01948 0.02688 0.00739 2.02708 A1 2.04396 0.00253 0.02635 -0.01072 0.00454 2.04850 A2 2.12110 -0.00289 0.00330 -0.00819 -0.01580 2.10530 A3 2.10652 0.00081 -0.02017 0.03946 0.00838 2.11490 A4 2.08540 -0.00304 0.02087 -0.03092 -0.02186 2.06354 A5 2.11238 0.00608 -0.00934 0.06179 0.04066 2.15304 A6 2.08540 -0.00304 0.02087 -0.03092 -0.02186 2.06354 A7 2.12110 -0.00289 0.00330 -0.00819 -0.01580 2.10530 A8 2.10652 0.00081 -0.02017 0.03946 0.00838 2.11490 A9 2.04396 0.00253 0.02635 -0.01072 0.00454 2.04850 D1 2.63691 0.00677 0.27207 0.10709 0.37809 3.01500 D2 -0.50392 0.00778 0.11036 0.18205 0.29176 -0.21216 D3 -0.67256 0.01020 0.10491 0.25355 0.35911 -0.31346 D4 2.46979 0.01122 -0.05680 0.32851 0.27277 2.74257 D5 0.50392 -0.00778 -0.11036 -0.18205 -0.29176 0.21216 D6 -2.46979 -0.01122 0.05680 -0.32851 -0.27277 -2.74257 D7 -2.63691 -0.00677 -0.27207 -0.10709 -0.37809 -3.01500 D8 0.67256 -0.01020 -0.10491 -0.25355 -0.35911 0.31346 Item Value Threshold Converged? Maximum Force 0.030893 0.000450 NO RMS Force 0.010596 0.000300 NO Maximum Displacement 0.429173 0.001800 NO RMS Displacement 0.173554 0.001200 NO Predicted change in Energy=-2.505037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.178952 -0.284038 0.036802 2 1 0 -4.633895 -1.255841 -0.016236 3 1 0 -4.189497 0.314656 -0.853200 4 6 0 -3.796617 0.251208 1.257405 5 1 0 -3.239772 1.169920 1.257405 6 6 0 -4.178954 -0.284038 2.478008 7 1 0 -4.633897 -1.255841 2.531046 8 1 0 -4.189500 0.314658 3.368010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074331 0.000000 3 H 1.072684 1.834247 0.000000 4 C 1.386557 2.143453 2.147797 0.000000 5 H 2.118001 3.074095 2.467409 1.074295 0.000000 6 C 2.441206 2.715258 3.384596 1.386557 2.118001 7 H 2.715258 2.547282 3.757269 2.143453 3.074095 8 H 3.384596 3.757269 4.221209 2.147797 2.467409 6 7 8 6 C 0.000000 7 H 1.074331 0.000000 8 H 1.072684 1.834247 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017596 -0.196840 1.220603 2 1 0 -0.212266 -1.252055 1.273641 3 1 0 0.338980 0.284201 2.110605 4 6 0 -0.017596 0.460935 0.000000 5 1 0 0.063294 1.532181 0.000000 6 6 0 -0.017596 -0.196840 -1.220603 7 1 0 -0.212266 -1.252055 -1.273641 8 1 0 0.338980 0.284201 -2.110605 --------------------------------------------------------------------- Rotational constants (GHZ): 53.2016536 10.4707066 8.8284097 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1656458746 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.1096 S= 0.6660 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=1317665. SCF Done: E(UHF) = -115.816585583 A.U. after 14 cycles Convg = 0.5505D-08 -V/T = 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9918 S= 0.6143 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9918, after 0.7602 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002441867 -0.002343516 -0.003048550 2 1 -0.002203134 0.000940903 -0.000280881 3 1 0.007994767 -0.002838795 -0.001995904 4 6 -0.001042348 0.003769434 -0.000000002 5 1 -0.005657176 0.004713378 -0.000000006 6 6 -0.002441871 -0.002343514 0.003048548 7 1 -0.002203135 0.000940904 0.000280877 8 1 0.007994764 -0.002838794 0.001995918 ------------------------------------------------------------------- Cartesian Forces: Max 0.007994767 RMS 0.003382337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009142444 RMS 0.003832793 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 5 6 DE= -2.19D-02 DEPred=-2.51D-02 R= 8.75D-01 SS= 1.41D+00 RLast= 9.44D-01 DXNew= 1.4270D+00 2.8330D+00 Trust test= 8.75D-01 RLast= 9.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00271 0.00363 0.00762 0.01880 Eigenvalues --- 0.12432 0.15967 0.16000 0.16000 0.16655 Eigenvalues --- 0.19072 0.24808 0.28519 0.34849 0.37230 Eigenvalues --- 0.37230 0.37241 0.37610 RFO step: Lambda=-1.00294560D-02 EMin= 2.36824854D-03 Quartic linear search produced a step of 0.34979. Iteration 1 RMS(Cart)= 0.10974269 RMS(Int)= 0.07670003 Iteration 2 RMS(Cart)= 0.08219688 RMS(Int)= 0.00808589 Iteration 3 RMS(Cart)= 0.00732333 RMS(Int)= 0.00359092 Iteration 4 RMS(Cart)= 0.00001345 RMS(Int)= 0.00359090 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00359090 ClnCor: largest displacement from symmetrization is 6.93D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03019 0.00010 0.00039 0.00336 0.00375 2.03394 R2 2.02708 -0.00001 0.00259 0.00113 0.00372 2.03079 R3 2.62021 0.00540 -0.03949 0.10147 0.06198 2.68219 R4 2.03012 0.00110 -0.00065 0.00943 0.00878 2.03890 R5 2.62021 0.00540 -0.03949 0.10147 0.06198 2.68219 R6 2.03019 0.00010 0.00039 0.00336 0.00375 2.03394 R7 2.02708 -0.00001 0.00259 0.00113 0.00372 2.03079 A1 2.04850 -0.00058 0.00159 0.00789 0.00233 2.05083 A2 2.10530 0.00048 -0.00553 0.02412 0.01144 2.11674 A3 2.11490 0.00098 0.00293 0.00430 0.00009 2.11499 A4 2.06354 -0.00195 -0.00765 0.00692 -0.00168 2.06186 A5 2.15304 0.00413 0.01422 -0.00703 0.00625 2.15929 A6 2.06354 -0.00195 -0.00765 0.00692 -0.00168 2.06186 A7 2.10530 0.00048 -0.00553 0.02412 0.01144 2.11674 A8 2.11490 0.00098 0.00293 0.00430 0.00009 2.11499 A9 2.04850 -0.00058 0.00159 0.00789 0.00233 2.05083 D1 3.01500 0.00044 0.13225 -0.00659 0.12578 3.14078 D2 -0.21216 0.00358 0.10205 0.08875 0.19092 -0.02124 D3 -0.31346 0.00600 0.12561 0.22619 0.35168 0.03822 D4 2.74257 0.00914 0.09541 0.32152 0.41683 -3.12379 D5 0.21216 -0.00358 -0.10205 -0.08875 -0.19092 0.02124 D6 -2.74257 -0.00914 -0.09541 -0.32152 -0.41683 3.12379 D7 -3.01500 -0.00044 -0.13225 0.00659 -0.12578 -3.14078 D8 0.31346 -0.00600 -0.12561 -0.22619 -0.35168 -0.03822 Item Value Threshold Converged? Maximum Force 0.009142 0.000450 NO RMS Force 0.003833 0.000300 NO Maximum Displacement 0.461943 0.001800 NO RMS Displacement 0.184741 0.001200 NO Predicted change in Energy=-1.076092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.215639 -0.276460 0.005834 2 1 0 -4.700396 -1.235614 -0.053209 3 1 0 -3.945047 0.200571 -0.918338 4 6 0 -3.902874 0.315412 1.257405 5 1 0 -3.416038 1.278275 1.257405 6 6 0 -4.215641 -0.276459 2.508976 7 1 0 -4.700398 -1.235613 2.568019 8 1 0 -3.945050 0.200573 3.433148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076314 0.000000 3 H 1.074650 1.838920 0.000000 4 C 1.419354 2.181612 2.179180 0.000000 5 H 2.150114 3.112382 2.484986 1.078941 0.000000 6 C 2.503142 2.778445 3.470917 1.419354 2.150114 7 H 2.778445 2.621228 3.845500 2.181612 3.112382 8 H 3.470917 3.845500 4.351487 2.179180 2.484986 6 7 8 6 C 0.000000 7 H 1.076314 0.000000 8 H 1.074650 1.838920 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002277 -0.204874 1.251571 2 1 0 -0.017258 -1.279390 1.310614 3 1 0 -0.014089 0.343314 2.175743 4 6 0 0.002277 0.464554 0.000000 5 1 0 0.021707 1.543320 0.000000 6 6 0 0.002277 -0.204874 -1.251571 7 1 0 -0.017258 -1.279390 -1.310614 8 1 0 -0.014089 0.343314 -2.175743 --------------------------------------------------------------------- Rotational constants (GHZ): 53.0110651 9.9878198 8.4046654 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.0393314041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9940 S= 0.6153 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=1317665. SCF Done: E(UHF) = -115.821380700 A.U. after 14 cycles Convg = 0.7647D-08 -V/T = 2.0034 = 0.0000 = 0.0000 = 0.5000 = 1.0090 S= 0.6220 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 1.0090, after 0.7618 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006678749 0.008679599 0.019876763 2 1 0.000610520 0.002096879 0.001196583 3 1 -0.000865307 0.000021431 0.001923558 4 6 -0.011984040 -0.018191998 -0.000000003 5 1 -0.000863917 -0.003403805 0.000000000 6 6 0.006678777 0.008679587 -0.019876759 7 1 0.000610521 0.002096878 -0.001196583 8 1 -0.000865304 0.000021430 -0.001923559 ------------------------------------------------------------------- Cartesian Forces: Max 0.019876763 RMS 0.008005866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026196736 RMS 0.007660093 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 Update second derivatives using D2CorX and points 6 7 DE= -4.80D-03 DEPred=-1.08D-02 R= 4.46D-01 Trust test= 4.46D-01 RLast= 8.41D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00242 0.00242 0.01571 0.01707 Eigenvalues --- 0.12422 0.15998 0.16000 0.16000 0.16671 Eigenvalues --- 0.20897 0.28519 0.33288 0.34847 0.37230 Eigenvalues --- 0.37230 0.37259 0.37637 RFO step: Lambda=-3.62097973D-03 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.23566. Iteration 1 RMS(Cart)= 0.04241256 RMS(Int)= 0.00138351 Iteration 2 RMS(Cart)= 0.00130510 RMS(Int)= 0.00093244 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00093244 ClnCor: largest displacement from symmetrization is 1.73D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03394 -0.00221 -0.00088 -0.00497 -0.00585 2.02809 R2 2.03079 -0.00186 -0.00088 -0.00473 -0.00560 2.02519 R3 2.68219 -0.02620 -0.01461 -0.07417 -0.08877 2.59341 R4 2.03890 -0.00343 -0.00207 -0.00508 -0.00715 2.03175 R5 2.68219 -0.02620 -0.01461 -0.07417 -0.08877 2.59341 R6 2.03394 -0.00221 -0.00088 -0.00497 -0.00585 2.02809 R7 2.03079 -0.00186 -0.00088 -0.00473 -0.00560 2.02519 A1 2.05083 0.00117 -0.00055 -0.00159 -0.00049 2.05034 A2 2.11674 -0.00101 -0.00270 0.00061 -0.00044 2.11630 A3 2.11499 -0.00013 -0.00002 -0.00105 0.00057 2.11556 A4 2.06186 0.00010 0.00040 -0.00740 -0.00824 2.05362 A5 2.15929 -0.00019 -0.00147 0.01676 0.01405 2.17333 A6 2.06186 0.00010 0.00040 -0.00740 -0.00824 2.05362 A7 2.11674 -0.00101 -0.00270 0.00061 -0.00044 2.11630 A8 2.11499 -0.00013 -0.00002 -0.00105 0.00057 2.11556 A9 2.05083 0.00117 -0.00055 -0.00159 -0.00049 2.05034 D1 3.14078 0.00014 -0.02964 -0.02457 -0.05422 3.08656 D2 -0.02124 0.00053 -0.04499 0.09082 0.04577 0.02453 D3 0.03822 -0.00083 -0.08288 0.03853 -0.04430 -0.00607 D4 -3.12379 -0.00044 -0.09823 0.15391 0.05569 -3.06810 D5 0.02124 -0.00053 0.04499 -0.09082 -0.04577 -0.02453 D6 3.12379 0.00044 0.09823 -0.15391 -0.05569 3.06810 D7 -3.14078 -0.00014 0.02964 0.02457 0.05422 -3.08656 D8 -0.03822 0.00083 0.08288 -0.03853 0.04430 0.00607 Item Value Threshold Converged? Maximum Force 0.026197 0.000450 NO RMS Force 0.007660 0.000300 NO Maximum Displacement 0.083758 0.001800 NO RMS Displacement 0.043266 0.001200 NO Predicted change in Energy=-2.457529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.218298 -0.268075 0.042742 2 1 0 -4.693210 -1.228233 -0.023211 3 1 0 -3.923695 0.201862 -0.874251 4 6 0 -3.947196 0.310297 1.257405 5 1 0 -3.423475 1.249275 1.257405 6 6 0 -4.218300 -0.268074 2.472068 7 1 0 -4.693212 -1.228232 2.538021 8 1 0 -3.923698 0.201864 3.389062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073216 0.000000 3 H 1.071685 1.833465 0.000000 4 C 1.372376 2.136255 2.134542 0.000000 5 H 2.099881 3.064351 2.427190 1.075158 0.000000 6 C 2.429325 2.715485 3.391973 1.372376 2.099881 7 H 2.715485 2.561231 3.779011 2.136255 3.064351 8 H 3.391973 3.779011 4.263313 2.134542 2.427190 6 7 8 6 C 0.000000 7 H 1.073216 0.000000 8 H 1.071685 1.833465 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007186 0.195782 1.214663 2 1 0 -0.029689 1.266733 1.280616 3 1 0 0.060114 -0.354766 2.131656 4 6 0 -0.007186 -0.442975 0.000000 5 1 0 0.068501 -1.515465 0.000000 6 6 0 -0.007186 0.195782 -1.214663 7 1 0 -0.029689 1.266733 -1.280616 8 1 0 0.060114 -0.354766 -2.131656 --------------------------------------------------------------------- Rotational constants (GHZ): 55.5957221 10.5541706 8.8733470 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.5514308517 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.2448 S= 0.7226 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=1317665. SCF Done: E(UHF) = -115.822247147 A.U. after 15 cycles Convg = 0.5505D-08 -V/T = 2.0013 = 0.0000 = 0.0000 = 0.5000 = 0.9589 S= 0.5995 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9589, after 0.7578 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002132838 -0.005426090 -0.013290673 2 1 -0.001098015 -0.000214695 -0.000434212 3 1 -0.001243923 0.000165992 -0.001010258 4 6 0.010859545 0.008940927 0.000000005 5 1 -0.001909971 0.002008648 -0.000000002 6 6 -0.002132857 -0.005426081 0.013290674 7 1 -0.001098016 -0.000214695 0.000434211 8 1 -0.001243925 0.000165993 0.001010256 ------------------------------------------------------------------- Cartesian Forces: Max 0.013290674 RMS 0.005143325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016233027 RMS 0.004806931 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 7 8 DE= -8.66D-04 DEPred=-2.46D-03 R= 3.53D-01 Trust test= 3.53D-01 RLast= 1.91D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.00261 0.01575 0.02008 Eigenvalues --- 0.12478 0.15973 0.16000 0.16000 0.16684 Eigenvalues --- 0.21407 0.28519 0.34710 0.37230 0.37230 Eigenvalues --- 0.37236 0.37577 0.47421 RFO step: Lambda=-3.57921084D-04 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.38402. Iteration 1 RMS(Cart)= 0.03517851 RMS(Int)= 0.00219894 Iteration 2 RMS(Cart)= 0.00179935 RMS(Int)= 0.00136978 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00136978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136978 ClnCor: largest displacement from symmetrization is 2.96D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02809 0.00070 0.00225 -0.00139 0.00086 2.02894 R2 2.02519 0.00060 0.00215 -0.00194 0.00021 2.02540 R3 2.59341 0.01623 0.03409 -0.00004 0.03405 2.62747 R4 2.03175 0.00082 0.00275 -0.00257 0.00018 2.03193 R5 2.59341 0.01623 0.03409 -0.00004 0.03405 2.62747 R6 2.02809 0.00070 0.00225 -0.00139 0.00086 2.02894 R7 2.02519 0.00060 0.00215 -0.00194 0.00021 2.02540 A1 2.05034 -0.00083 0.00019 -0.00126 -0.00379 2.04654 A2 2.11630 -0.00006 0.00017 -0.00122 -0.00376 2.11254 A3 2.11556 0.00097 -0.00022 0.00802 0.00509 2.12065 A4 2.05362 -0.00029 0.00316 -0.00314 0.00055 2.05418 A5 2.17333 0.00075 -0.00539 0.00379 -0.00108 2.17225 A6 2.05362 -0.00029 0.00316 -0.00314 0.00055 2.05418 A7 2.11630 -0.00006 0.00017 -0.00122 -0.00376 2.11254 A8 2.11556 0.00097 -0.00022 0.00802 0.00509 2.12065 A9 2.05034 -0.00083 0.00019 -0.00126 -0.00379 2.04654 D1 3.08656 0.00212 0.02082 0.05107 0.07178 -3.12485 D2 0.02453 -0.00054 -0.01758 0.08897 0.07130 0.09583 D3 -0.00607 0.00027 0.01701 -0.08594 -0.06883 -0.07490 D4 -3.06810 -0.00239 -0.02139 -0.04803 -0.06930 -3.13740 D5 -0.02453 0.00054 0.01758 -0.08897 -0.07130 -0.09583 D6 3.06810 0.00239 0.02139 0.04803 0.06930 3.13740 D7 -3.08656 -0.00212 -0.02082 -0.05107 -0.07178 3.12485 D8 0.00607 -0.00027 -0.01701 0.08594 0.06883 0.07490 Item Value Threshold Converged? Maximum Force 0.016233 0.000450 NO RMS Force 0.004807 0.000300 NO Maximum Displacement 0.069417 0.001800 NO RMS Displacement 0.034469 0.001200 NO Predicted change in Energy=-8.674214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.187106 -0.284894 0.027142 2 1 0 -4.702836 -1.224465 -0.036067 3 1 0 -3.960429 0.213611 -0.894194 4 6 0 -3.923089 0.306671 1.257405 5 1 0 -3.417245 1.255506 1.257405 6 6 0 -4.187108 -0.284893 2.487668 7 1 0 -4.702838 -1.224464 2.550877 8 1 0 -3.960432 0.213613 3.409004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073670 0.000000 3 H 1.071797 1.831833 0.000000 4 C 1.390396 2.150687 2.153934 0.000000 5 H 2.116380 3.078323 2.451524 1.075252 0.000000 6 C 2.460526 2.741899 3.425913 1.390396 2.116380 7 H 2.741899 2.586945 3.806277 2.150687 3.078323 8 H 3.425913 3.806277 4.303197 2.153934 2.451524 6 7 8 6 C 0.000000 7 H 1.073670 0.000000 8 H 1.071797 1.831833 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004051 0.198527 1.230263 2 1 0 -0.083975 1.266713 1.293472 3 1 0 0.007878 -0.349082 2.151599 4 6 0 0.004051 -0.449281 0.000000 5 1 0 0.079273 -1.521898 0.000000 6 6 0 0.004051 0.198527 -1.230263 7 1 0 -0.083975 1.266713 -1.293472 8 1 0 0.007878 -0.349082 -2.151599 --------------------------------------------------------------------- Rotational constants (GHZ): 54.9260353 10.3060929 8.6802872 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9668316425 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9637 S= 0.6017 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=1317665. SCF Done: E(UHF) = -115.822648034 A.U. after 12 cycles Convg = 0.8552D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9775 S= 0.6079 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9775, after 0.7591 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005305000 0.002493805 0.001794984 2 1 0.001247355 -0.001077637 0.000100224 3 1 0.001285584 -0.000014580 -0.000113586 4 6 0.006902874 -0.003916999 0.000000006 5 1 -0.001358754 0.001113826 -0.000000001 6 6 -0.005304997 0.002493804 -0.001794993 7 1 0.001247355 -0.001077637 -0.000100222 8 1 0.001285584 -0.000014580 0.000113588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006902874 RMS 0.002500280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002352239 RMS 0.001064847 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 7 8 9 DE= -4.01D-04 DEPred=-8.67D-04 R= 4.62D-01 Trust test= 4.62D-01 RLast= 2.05D-01 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00267 0.00531 0.01576 0.02810 Eigenvalues --- 0.12492 0.15973 0.16000 0.16000 0.16700 Eigenvalues --- 0.21453 0.28519 0.34803 0.37229 0.37230 Eigenvalues --- 0.37230 0.37579 0.49553 RFO step: Lambda=-1.49731411D-03 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.33897. Iteration 1 RMS(Cart)= 0.04051939 RMS(Int)= 0.01041510 Iteration 2 RMS(Cart)= 0.00638786 RMS(Int)= 0.00447447 Iteration 3 RMS(Cart)= 0.00007722 RMS(Int)= 0.00447419 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00447419 ClnCor: largest displacement from symmetrization is 5.02D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02894 0.00034 -0.00029 -0.00083 -0.00112 2.02782 R2 2.02540 0.00036 -0.00007 -0.00105 -0.00112 2.02429 R3 2.62747 -0.00165 -0.01154 0.00146 -0.01008 2.61739 R4 2.03193 0.00034 -0.00006 -0.00319 -0.00325 2.02868 R5 2.62747 -0.00165 -0.01154 0.00146 -0.01008 2.61739 R6 2.02894 0.00034 -0.00029 -0.00083 -0.00112 2.02782 R7 2.02540 0.00036 -0.00007 -0.00105 -0.00112 2.02429 A1 2.04654 0.00035 0.00129 -0.00203 -0.00147 2.04507 A2 2.11254 0.00025 0.00128 -0.00581 -0.00526 2.10728 A3 2.12065 -0.00043 -0.00173 0.01251 0.01005 2.13071 A4 2.05418 0.00050 -0.00019 0.00331 -0.00952 2.04466 A5 2.17225 -0.00088 0.00037 0.01320 0.00111 2.17336 A6 2.05418 0.00050 -0.00019 0.00331 -0.00952 2.04466 A7 2.11254 0.00025 0.00128 -0.00581 -0.00526 2.10728 A8 2.12065 -0.00043 -0.00173 0.01251 0.01005 2.13071 A9 2.04654 0.00035 0.00129 -0.00203 -0.00147 2.04507 D1 -3.12485 -0.00043 -0.02433 0.09119 0.06628 -3.05857 D2 0.09583 -0.00235 -0.02417 -0.21221 -0.23579 -0.13996 D3 -0.07490 0.00196 0.02333 0.15283 0.17558 0.10067 D4 -3.13740 0.00004 0.02349 -0.15056 -0.12649 3.01929 D5 -0.09583 0.00235 0.02417 0.21221 0.23579 0.13996 D6 3.13740 -0.00004 -0.02349 0.15056 0.12649 -3.01929 D7 3.12485 0.00043 0.02433 -0.09119 -0.06628 3.05857 D8 0.07490 -0.00196 -0.02333 -0.15283 -0.17558 -0.10067 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.001065 0.000300 NO Maximum Displacement 0.157948 0.001800 NO RMS Displacement 0.044077 0.001200 NO Predicted change in Energy=-1.005854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.201937 -0.273273 0.031504 2 1 0 -4.693524 -1.225213 -0.028861 3 1 0 -3.994106 0.229386 -0.891330 4 6 0 -3.839506 0.259839 1.257405 5 1 0 -3.422436 1.249042 1.257405 6 6 0 -4.201939 -0.273273 2.483306 7 1 0 -4.693526 -1.225212 2.543671 8 1 0 -3.994109 0.229388 3.406140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073075 0.000000 3 H 1.071206 1.829999 0.000000 4 C 1.385062 2.142243 2.154505 0.000000 5 H 2.104257 3.064650 2.446133 1.073531 0.000000 6 C 2.451802 2.731086 3.418191 1.385062 2.104257 7 H 2.731086 2.572533 3.795297 2.142243 3.064650 8 H 3.418191 3.795297 4.297470 2.154505 2.446133 6 7 8 6 C 0.000000 7 H 1.073075 0.000000 8 H 1.071206 1.829999 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007625 0.195777 1.225901 2 1 0 0.136289 1.259399 1.286266 3 1 0 -0.103108 -0.336763 2.148735 4 6 0 0.007625 -0.448866 0.000000 5 1 0 -0.203613 -1.501409 0.000000 6 6 0 0.007625 0.195777 -1.225901 7 1 0 0.136289 1.259399 -1.286266 8 1 0 -0.103108 -0.336763 -2.148735 --------------------------------------------------------------------- Rotational constants (GHZ): 55.3259675 10.3659302 8.7437059 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1578599206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9753 S= 0.6069 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=1317665. SCF Done: E(UHF) = -115.821476061 A.U. after 14 cycles Convg = 0.4864D-08 -V/T = 2.0018 = 0.0000 = 0.0000 = 0.5000 = 0.9742 S= 0.6064 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9742, after 0.7589 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002875571 -0.006477091 -0.002034048 2 1 -0.000597437 -0.000866297 -0.000508369 3 1 0.001125056 0.000878756 0.000010412 4 6 -0.013913078 0.013488049 -0.000000014 5 1 0.007106702 -0.000558787 0.000000005 6 6 0.002875568 -0.006477090 0.002034056 7 1 -0.000597438 -0.000866296 0.000508369 8 1 0.001125056 0.000878756 -0.000010410 ------------------------------------------------------------------- Cartesian Forces: Max 0.013913078 RMS 0.004751511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003838774 RMS 0.002427590 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 DE= 1.17D-03 DEPred=-1.01D-03 R=-1.17D+00 Trust test=-1.17D+00 RLast= 4.63D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.01547 0.01718 0.02946 Eigenvalues --- 0.12491 0.15790 0.16000 0.16000 0.16718 Eigenvalues --- 0.21292 0.28519 0.34521 0.37230 0.37230 Eigenvalues --- 0.37232 0.37577 0.50041 RFO step: Lambda=-4.57983687D-04 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.69782. Iteration 1 RMS(Cart)= 0.04764672 RMS(Int)= 0.00265230 Iteration 2 RMS(Cart)= 0.00384289 RMS(Int)= 0.00076578 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00076578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076578 ClnCor: largest displacement from symmetrization is 7.77D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02782 0.00107 0.00078 0.00198 0.00277 2.03058 R2 2.02429 0.00062 0.00078 0.00231 0.00309 2.02738 R3 2.61739 0.00384 0.00703 0.00571 0.01274 2.63013 R4 2.02868 0.00225 0.00227 0.00348 0.00575 2.03443 R5 2.61739 0.00384 0.00703 0.00571 0.01274 2.63013 R6 2.02782 0.00107 0.00078 0.00198 0.00277 2.03058 R7 2.02429 0.00062 0.00078 0.00231 0.00309 2.02738 A1 2.04507 0.00046 0.00103 0.00426 0.00631 2.05138 A2 2.10728 0.00139 0.00367 0.00423 0.00891 2.11619 A3 2.13071 -0.00186 -0.00702 -0.01002 -0.01602 2.11469 A4 2.04466 0.00117 0.00664 0.00628 0.01454 2.05920 A5 2.17336 -0.00113 -0.00077 -0.00944 -0.00859 2.16477 A6 2.04466 0.00117 0.00664 0.00628 0.01454 2.05920 A7 2.10728 0.00139 0.00367 0.00423 0.00891 2.11619 A8 2.13071 -0.00186 -0.00702 -0.01002 -0.01602 2.11469 A9 2.04507 0.00046 0.00103 0.00426 0.00631 2.05138 D1 -3.05857 -0.00322 -0.04625 -0.06495 -0.11123 3.11339 D2 -0.13996 0.00340 0.16454 -0.04721 0.11731 -0.02264 D3 0.10067 -0.00281 -0.12252 0.04087 -0.08163 0.01904 D4 3.01929 0.00381 0.08827 0.05862 0.14691 -3.11699 D5 0.13996 -0.00340 -0.16454 0.04721 -0.11731 0.02264 D6 -3.01929 -0.00381 -0.08827 -0.05862 -0.14691 3.11699 D7 3.05857 0.00322 0.04625 0.06495 0.11123 -3.11339 D8 -0.10067 0.00281 0.12252 -0.04087 0.08163 -0.01904 Item Value Threshold Converged? Maximum Force 0.003839 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.144620 0.001800 NO RMS Displacement 0.047576 0.001200 NO Predicted change in Energy=-5.192022D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.217519 -0.271651 0.028332 2 1 0 -4.694221 -1.232708 -0.032979 3 1 0 -3.943602 0.205766 -0.892557 4 6 0 -3.916036 0.307663 1.257405 5 1 0 -3.414359 1.260203 1.257405 6 6 0 -4.217520 -0.271650 2.486479 7 1 0 -4.694222 -1.232707 2.547789 8 1 0 -3.943605 0.205768 3.407367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074539 0.000000 3 H 1.072843 1.836167 0.000000 4 C 1.391804 2.154856 2.152552 0.000000 5 H 2.121853 3.085083 2.452401 1.076574 0.000000 6 C 2.458147 2.738346 3.423571 1.391804 2.121853 7 H 2.738346 2.580768 3.803763 2.154856 3.085083 8 H 3.423571 3.803763 4.299924 2.152552 2.452401 6 7 8 6 C 0.000000 7 H 1.074539 0.000000 8 H 1.072843 1.836167 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004002 -0.200120 1.229074 2 1 0 -0.016797 -1.272707 1.290384 3 1 0 -0.018583 0.349832 2.149962 4 6 0 0.004002 0.452947 0.000000 5 1 0 -0.001285 1.529508 0.000000 6 6 0 0.004002 -0.200120 -1.229074 7 1 0 -0.016797 -1.272707 -1.290384 8 1 0 -0.018583 0.349832 -2.149962 --------------------------------------------------------------------- Rotational constants (GHZ): 54.3904127 10.3286556 8.6807668 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.9236279673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.2108 S= 0.7086 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=1317665. SCF Done: E(UHF) = -115.822943608 A.U. after 15 cycles Convg = 0.4793D-08 -V/T = 2.0022 = 0.0000 = 0.0000 = 0.5000 = 0.9783 S= 0.6083 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9783, after 0.7593 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002754681 0.000902555 0.001690919 2 1 -0.000527461 0.000897210 0.000229493 3 1 -0.000915936 -0.000071397 0.000113857 4 6 -0.001719095 -0.002850867 0.000000000 5 1 -0.000903476 -0.000605867 0.000000000 6 6 0.002754684 0.000902554 -0.001690915 7 1 -0.000527460 0.000897210 -0.000229494 8 1 -0.000915936 -0.000071397 -0.000113859 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850867 RMS 0.001271088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002799865 RMS 0.001008290 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 9 11 DE= -2.96D-04 DEPred=-5.19D-04 R= 5.69D-01 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.2000D+00 6.7673D-01 Trust test= 5.69D-01 RLast= 2.26D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00245 0.01553 0.02509 0.03343 Eigenvalues --- 0.12698 0.16000 0.16000 0.16000 0.16877 Eigenvalues --- 0.21750 0.28519 0.34978 0.37230 0.37230 Eigenvalues --- 0.37236 0.37564 0.54037 RFO step: Lambda=-7.68387502D-05 EMin= 2.36824854D-03 Quartic linear search produced a step of -0.28502. Iteration 1 RMS(Cart)= 0.01078530 RMS(Int)= 0.00031240 Iteration 2 RMS(Cart)= 0.00022466 RMS(Int)= 0.00023573 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023573 ClnCor: largest displacement from symmetrization is 8.58D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 -0.00058 -0.00047 -0.00049 -0.00095 2.02963 R2 2.02738 -0.00036 -0.00056 -0.00043 -0.00099 2.02639 R3 2.63013 -0.00280 -0.00076 -0.00475 -0.00551 2.62462 R4 2.03443 -0.00096 -0.00071 -0.00093 -0.00164 2.03279 R5 2.63013 -0.00280 -0.00076 -0.00475 -0.00551 2.62462 R6 2.03058 -0.00058 -0.00047 -0.00049 -0.00095 2.02963 R7 2.02738 -0.00036 -0.00056 -0.00043 -0.00099 2.02639 A1 2.05138 -0.00010 -0.00138 -0.00088 -0.00181 2.04957 A2 2.11619 -0.00048 -0.00104 -0.00113 -0.00172 2.11447 A3 2.11469 0.00064 0.00170 0.00231 0.00445 2.11914 A4 2.05920 -0.00044 -0.00143 -0.00135 -0.00258 2.05662 A5 2.16477 0.00088 0.00213 0.00283 0.00517 2.16994 A6 2.05920 -0.00044 -0.00143 -0.00135 -0.00258 2.05662 A7 2.11619 -0.00048 -0.00104 -0.00113 -0.00172 2.11447 A8 2.11469 0.00064 0.00170 0.00231 0.00445 2.11914 A9 2.05138 -0.00010 -0.00138 -0.00088 -0.00181 2.04957 D1 3.11339 0.00095 0.01281 0.01531 0.02812 3.14151 D2 -0.02264 0.00057 0.03377 -0.01126 0.02251 -0.00013 D3 0.01904 -0.00048 -0.02678 0.00769 -0.01908 -0.00004 D4 -3.11699 -0.00085 -0.00582 -0.01887 -0.02469 3.14151 D5 0.02264 -0.00057 -0.03377 0.01126 -0.02251 0.00013 D6 3.11699 0.00085 0.00582 0.01887 0.02469 -3.14151 D7 -3.11339 -0.00095 -0.01281 -0.01531 -0.02812 -3.14151 D8 -0.01904 0.00048 0.02678 -0.00769 0.01908 0.00004 Item Value Threshold Converged? Maximum Force 0.002800 0.000450 NO RMS Force 0.001008 0.000300 NO Maximum Displacement 0.021835 0.001800 NO RMS Displacement 0.010793 0.001200 NO Predicted change in Energy=-9.408244D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.205964 -0.275869 0.029226 2 1 0 -4.696854 -1.229138 -0.032870 3 1 0 -3.955000 0.211520 -0.892369 4 6 0 -3.908993 0.300669 1.257405 5 1 0 -3.416447 1.256987 1.257405 6 6 0 -4.205966 -0.275868 2.485585 7 1 0 -4.696856 -1.229137 2.547680 8 1 0 -3.955003 0.211521 3.407179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074034 0.000000 3 H 1.072319 1.834279 0.000000 4 C 1.388889 2.150777 2.152113 0.000000 5 H 2.116934 3.079784 2.450422 1.075707 0.000000 6 C 2.456359 2.737208 3.422148 1.388889 2.116934 7 H 2.737208 2.580550 3.802601 2.150777 3.079784 8 H 3.422148 3.802601 4.299548 2.152113 2.450422 6 7 8 6 C 0.000000 7 H 1.074034 0.000000 8 H 1.072319 1.834279 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000002 0.198580 1.228179 2 1 0 0.000118 1.270818 1.290275 3 1 0 -0.000080 -0.349627 2.149774 4 6 0 -0.000002 -0.449948 0.000000 5 1 0 -0.000045 -1.525655 0.000000 6 6 0 -0.000002 0.198580 -1.228179 7 1 0 0.000118 1.270818 -1.290275 8 1 0 -0.000080 -0.349627 -2.149774 --------------------------------------------------------------------- Rotational constants (GHZ): 54.8079836 10.3406055 8.6993094 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0112926145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 1.2055 S= 0.7065 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=1317665. SCF Done: E(UHF) = -115.823039716 A.U. after 15 cycles Convg = 0.4702D-08 -V/T = 2.0021 = 0.0000 = 0.0000 = 0.5000 = 0.9750 S= 0.6068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.9750, after 0.7590 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000024404 0.000037384 0.000238184 2 1 0.000023569 0.000051302 0.000065494 3 1 0.000008502 0.000014034 0.000057870 4 6 -0.000065728 -0.000118967 0.000000000 5 1 -0.000047222 -0.000086473 0.000000000 6 6 0.000024404 0.000037384 -0.000238184 7 1 0.000023569 0.000051302 -0.000065494 8 1 0.000008502 0.000014034 -0.000057870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238184 RMS 0.000083621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000374429 RMS 0.000120170 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 Update second derivatives using D2CorX and points 7 8 10 9 11 12 DE= -9.61D-05 DEPred=-9.41D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 6.86D-02 DXNew= 1.2000D+00 2.0571D-01 Trust test= 1.02D+00 RLast= 6.86D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 0 0 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01561 0.02501 0.03409 Eigenvalues --- 0.12836 0.16000 0.16000 0.16000 0.16823 Eigenvalues --- 0.21814 0.28519 0.34862 0.37230 0.37230 Eigenvalues --- 0.37235 0.37571 0.50982 RFO step: Lambda=-7.48112996D-07 EMin= 2.36824854D-03 Quartic linear search produced a step of 0.01774. Iteration 1 RMS(Cart)= 0.00077674 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000272 ClnCor: largest displacement from symmetrization is 1.05D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02963 -0.00006 -0.00002 -0.00019 -0.00021 2.02942 R2 2.02639 -0.00004 -0.00002 -0.00013 -0.00015 2.02624 R3 2.62462 -0.00037 -0.00010 -0.00057 -0.00067 2.62395 R4 2.03279 -0.00010 -0.00003 -0.00028 -0.00031 2.03248 R5 2.62462 -0.00037 -0.00010 -0.00057 -0.00067 2.62395 R6 2.02963 -0.00006 -0.00002 -0.00019 -0.00021 2.02942 R7 2.02639 -0.00004 -0.00002 -0.00013 -0.00015 2.02624 A1 2.04957 0.00007 -0.00003 0.00055 0.00051 2.05008 A2 2.11447 -0.00005 -0.00003 -0.00034 -0.00037 2.11410 A3 2.11914 -0.00002 0.00008 -0.00021 -0.00014 2.11901 A4 2.05662 0.00007 -0.00005 0.00034 0.00029 2.05692 A5 2.16994 -0.00014 0.00009 -0.00068 -0.00058 2.16936 A6 2.05662 0.00007 -0.00005 0.00034 0.00029 2.05692 A7 2.11447 -0.00005 -0.00003 -0.00034 -0.00037 2.11410 A8 2.11914 -0.00002 0.00008 -0.00021 -0.00014 2.11901 A9 2.04957 0.00007 -0.00003 0.00055 0.00051 2.05008 D1 3.14151 0.00000 0.00050 -0.00036 0.00014 -3.14154 D2 -0.00013 0.00000 0.00040 -0.00028 0.00012 -0.00001 D3 -0.00004 0.00000 -0.00034 0.00034 0.00000 -0.00004 D4 3.14151 0.00000 -0.00044 0.00042 -0.00002 3.14149 D5 0.00013 0.00000 -0.00040 0.00028 -0.00012 0.00001 D6 -3.14151 0.00000 0.00044 -0.00042 0.00002 -3.14149 D7 -3.14151 0.00000 -0.00050 0.00036 -0.00014 3.14154 D8 0.00004 0.00000 0.00034 -0.00034 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.002302 0.001800 NO RMS Displacement 0.000777 0.001200 YES Predicted change in Energy=-4.033228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.205929 -0.275887 0.029726 2 1 0 -4.696848 -1.229063 -0.031652 3 1 0 -3.955080 0.211356 -0.891886 4 6 0 -3.908891 0.300834 1.257405 5 1 0 -3.416473 1.257035 1.257405 6 6 0 -4.205931 -0.275886 2.485084 7 1 0 -4.696850 -1.229063 2.546462 8 1 0 -3.955083 0.211358 3.406697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073925 0.000000 3 H 1.072241 1.834403 0.000000 4 C 1.388537 2.150147 2.151649 0.000000 5 H 2.116669 3.079239 2.450101 1.075544 0.000000 6 C 2.455358 2.735600 3.421149 1.388537 2.116669 7 H 2.735600 2.578114 3.800956 2.150147 3.079239 8 H 3.421149 3.800956 4.298583 2.151649 2.450101 6 7 8 6 C 0.000000 7 H 1.073925 0.000000 8 H 1.072241 1.834403 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000010 0.198622 1.227679 2 1 0 0.000022 1.270791 1.289057 3 1 0 -0.000084 -0.349403 2.149291 4 6 0 0.000010 -0.450099 0.000000 5 1 0 -0.000054 -1.525644 0.000000 6 6 0 0.000010 0.198622 -1.227679 7 1 0 0.000022 1.270791 -1.289057 8 1 0 -0.000084 -0.349403 -2.149291 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7987784 10.3490805 8.7050746 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 37 basis functions, 60 primitive gaussians, 37 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.0270947802 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 37 RedAO= T NBF= 22 15 NBsUse= 37 1.00D-06 NBFU= 22 15 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 = 0.9749 S= 0.6068 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=1317665. SCF Done: E(UHF) = -115.823040103 A.U. after 9 cycles Convg = 0.5609D-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=1 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 0.000014601 0.000033119 0.000015381 2 1 -0.000008241 -0.000018697 -0.000000939 3 1 0.000000069 -0.000004611 -0.000021426 4 6 -0.000023326 -0.000036197 0.000000000 5 1 0.000010468 0.000016577 0.000000000 6 6 0.000014601 0.000033119 -0.000015381 7 1 -0.000008241 -0.000018697 0.000000939 8 1 0.000000069 -0.000004611 0.000021426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036197 RMS 0.000017235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000020416 RMS 0.000011112 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 7 8 10 9 11 12 13 DE= -3.87D-07 DEPred=-4.03D-07 R= 9.60D-01 Trust test= 9.60D-01 RLast= 1.59D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 -1 0 0 0 1 1 0 0 1 0 Eigenvalues --- 0.00237 0.00237 0.01565 0.02504 0.03425 Eigenvalues --- 0.13515 0.16000 0.16000 0.16000 0.16334 Eigenvalues --- 0.21975 0.28519 0.35375 0.37230 0.37230 Eigenvalues --- 0.37230 0.37592 0.50866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-6.19519659D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96178 0.03822 Iteration 1 RMS(Cart)= 0.00007623 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02942 0.00002 0.00001 0.00005 0.00006 2.02949 R2 2.02624 0.00002 0.00001 0.00004 0.00005 2.02629 R3 2.62395 0.00000 0.00003 -0.00005 -0.00002 2.62393 R4 2.03248 0.00002 0.00001 0.00005 0.00006 2.03255 R5 2.62395 0.00000 0.00003 -0.00005 -0.00002 2.62393 R6 2.02942 0.00002 0.00001 0.00005 0.00006 2.02949 R7 2.02624 0.00002 0.00001 0.00004 0.00005 2.02629 A1 2.05008 -0.00001 -0.00002 -0.00006 -0.00008 2.05000 A2 2.11410 -0.00001 0.00001 -0.00006 -0.00005 2.11405 A3 2.11901 0.00002 0.00001 0.00013 0.00013 2.11914 A4 2.05692 0.00000 -0.00001 0.00000 -0.00001 2.05690 A5 2.16936 0.00000 0.00002 0.00000 0.00002 2.16938 A6 2.05692 0.00000 -0.00001 0.00000 -0.00001 2.05690 A7 2.11410 -0.00001 0.00001 -0.00006 -0.00005 2.11405 A8 2.11901 0.00002 0.00001 0.00013 0.00013 2.11914 A9 2.05008 -0.00001 -0.00002 -0.00006 -0.00008 2.05000 D1 -3.14154 0.00000 -0.00001 -0.00005 -0.00005 -3.14159 D2 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D3 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D4 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D5 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 D6 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D7 3.14154 0.00000 0.00001 0.00005 0.00005 3.14159 D8 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000161 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-7.006892D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0722 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3885 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0755 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0739 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0722 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4609 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.129 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.4101 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.8526 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.2949 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.8526 -DE/DX = 0.0 ! ! A7 A(4,6,7) 121.129 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.4101 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.4609 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9941 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0007 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -179.9941 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 179.9969 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.205929 -0.275887 0.029726 2 1 0 -4.696848 -1.229063 -0.031652 3 1 0 -3.955080 0.211356 -0.891886 4 6 0 -3.908891 0.300834 1.257405 5 1 0 -3.416473 1.257035 1.257405 6 6 0 -4.205931 -0.275886 2.485084 7 1 0 -4.696850 -1.229063 2.546462 8 1 0 -3.955083 0.211358 3.406697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073925 0.000000 3 H 1.072241 1.834403 0.000000 4 C 1.388537 2.150147 2.151649 0.000000 5 H 2.116669 3.079239 2.450101 1.075544 0.000000 6 C 2.455358 2.735600 3.421149 1.388537 2.116669 7 H 2.735600 2.578114 3.800956 2.150147 3.079239 8 H 3.421149 3.800956 4.298583 2.151649 2.450101 6 7 8 6 C 0.000000 7 H 1.073925 0.000000 8 H 1.072241 1.834403 0.000000 Stoichiometry C3H5(2) Framework group CS[SG(CH),X(C2H4)] Deg. of freedom 10 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000010 0.198622 1.227679 2 1 0 0.000022 1.270791 1.289057 3 1 0 -0.000084 -0.349403 2.149291 4 6 0 0.000010 -0.450099 0.000000 5 1 0 -0.000054 -1.525644 0.000000 6 6 0 0.000010 0.198622 -1.227679 7 1 0 0.000022 1.270791 -1.289057 8 1 0 -0.000084 -0.349403 -2.149291 --------------------------------------------------------------------- Rotational constants (GHZ): 54.7987784 10.3490805 8.7050746 ********************************************************************** 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 -- -11.17295 -11.17268 -11.16513 -1.07194 -0.94488 Alpha occ. eigenvalues -- -0.75874 -0.65683 -0.60322 -0.53999 -0.50763 Alpha occ. eigenvalues -- -0.46075 -0.33665 Alpha virt. eigenvalues -- 0.23153 0.28173 0.30868 0.32956 0.37781 Alpha virt. eigenvalues -- 0.39119 0.53007 0.58431 0.87936 0.90295 Alpha virt. eigenvalues -- 0.94267 1.00442 1.02665 1.08346 1.12329 Alpha virt. eigenvalues -- 1.12845 1.30908 1.34493 1.38288 1.41031 Alpha virt. eigenvalues -- 1.56120 1.60757 1.73853 1.82612 2.07169 Beta occ. eigenvalues -- -11.18024 -11.15334 -11.15308 -1.05744 -0.86917 Beta occ. eigenvalues -- -0.74874 -0.64758 -0.59271 -0.52853 -0.50415 Beta occ. eigenvalues -- -0.40718 Beta virt. eigenvalues -- 0.13006 0.27091 0.28822 0.31855 0.34897 Beta virt. eigenvalues -- 0.38798 0.39230 0.53163 0.59058 0.88561 Beta virt. eigenvalues -- 0.90774 1.00469 1.03560 1.09280 1.10781 Beta virt. eigenvalues -- 1.11226 1.13331 1.31478 1.35483 1.38393 Beta virt. eigenvalues -- 1.41729 1.56678 1.61112 1.74691 1.86435 Beta virt. eigenvalues -- 2.06954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343591 0.392804 0.389382 0.386973 -0.036110 -0.089419 2 H 0.392804 0.465811 -0.020249 -0.051637 0.001808 0.001489 3 H 0.389382 -0.020249 0.463693 -0.045930 -0.001181 0.002234 4 C 0.386973 -0.051637 -0.045930 5.309732 0.398696 0.386973 5 H -0.036110 0.001808 -0.001181 0.398696 0.444014 -0.036110 6 C -0.089419 0.001489 0.002234 0.386973 -0.036110 5.343591 7 H 0.001489 0.001594 0.000019 -0.051637 0.001808 0.392804 8 H 0.002234 0.000019 -0.000044 -0.045930 -0.001181 0.389382 7 8 1 C 0.001489 0.002234 2 H 0.001594 0.000019 3 H 0.000019 -0.000044 4 C -0.051637 -0.045930 5 H 0.001808 -0.001181 6 C 0.392804 0.389382 7 H 0.465811 -0.020249 8 H -0.020249 0.463693 Mulliken atomic charges: 1 1 C -0.390943 2 H 0.208361 3 H 0.212075 4 C -0.287240 5 H 0.228254 6 C -0.390943 7 H 0.208361 8 H 0.212075 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029493 4 C -0.058986 6 C 0.029493 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 1.159770 -0.018444 -0.018093 -0.008407 -0.004157 -0.030214 2 H -0.018444 -0.072376 0.002512 0.002702 -0.000001 0.000024 3 H -0.018093 0.002512 -0.074773 0.002572 0.000210 -0.000020 4 C -0.008407 0.002702 0.002572 -0.881505 0.015426 -0.008407 5 H -0.004157 -0.000001 0.000210 0.015426 0.050412 -0.004157 6 C -0.030214 0.000024 -0.000020 -0.008407 -0.004157 1.159770 7 H 0.000024 -0.000069 -0.000010 0.002702 -0.000001 -0.018444 8 H -0.000020 -0.000010 0.000005 0.002572 0.000210 -0.018093 7 8 1 C 0.000024 -0.000020 2 H -0.000069 -0.000010 3 H -0.000010 0.000005 4 C 0.002702 0.002572 5 H -0.000001 0.000210 6 C -0.018444 -0.018093 7 H -0.072376 0.002512 8 H 0.002512 -0.074773 Mulliken atomic spin densities: 1 1 C 1.080459 2 H -0.085661 3 H -0.087596 4 C -0.872344 5 H 0.057941 6 C 1.080459 7 H -0.085661 8 H -0.087596 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 179.1695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.3675 YY= -17.6631 ZZ= -17.7686 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1011 YY= 1.6033 ZZ= 1.4978 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.4369 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0199 XXZ= 0.0000 XZZ= -0.0008 YZZ= -0.9624 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3130 YYYY= -45.4731 ZZZZ= -155.9624 XXXY= -0.0004 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2320 XXZZ= -35.6051 YYZZ= -34.6745 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 6.502709478016D+01 E-N=-5.939336486294D+02 KE= 1.727147256324D+02 Symmetry A' KE= 1.126143660276D+02 Symmetry A" KE= 6.010035960483D+01 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.18467 207.60738 74.07947 69.25037 2 H(1) -0.02146 -95.93655 -34.23254 -32.00099 3 H(1) -0.02193 -98.03497 -34.98131 -32.70094 4 C(13) -0.16276 -182.97762 -65.29096 -61.03476 5 H(1) 0.01482 66.25411 23.64111 22.09999 6 C(13) 0.18467 207.60738 74.07947 69.25037 7 H(1) -0.02146 -95.93655 -34.23254 -32.00099 8 H(1) -0.02193 -98.03497 -34.98131 -32.70094 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.733093 -0.365516 -0.367577 2 Atom -0.011589 0.067068 -0.055479 3 Atom -0.009545 -0.022609 0.032154 4 Atom -0.478624 0.218569 0.260055 5 Atom -0.004177 -0.037914 0.042091 6 Atom 0.733093 -0.365516 -0.367577 7 Atom -0.011589 0.067068 -0.055479 8 Atom -0.009545 -0.022609 0.032154 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000040 0.000063 -0.014905 2 Atom 0.000001 0.000003 0.003683 3 Atom 0.000004 -0.000007 -0.063101 4 Atom 0.000028 0.000000 0.000000 5 Atom -0.000003 0.000000 0.000000 6 Atom -0.000040 -0.000063 0.014905 7 Atom 0.000001 -0.000003 -0.003683 8 Atom 0.000004 0.000007 0.063101 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3815 -51.192 -18.267 -17.076 0.0000 0.6823 0.7311 1 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0001 0.7311 -0.6823 Bcc 0.7331 98.374 35.102 32.814 1.0000 0.0000 0.0001 Baa -0.0556 -29.660 -10.583 -9.894 -0.0001 -0.0300 0.9995 2 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 1.0000 0.0000 0.0001 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.9995 0.0300 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.8361 0.5486 3 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 -0.0001 0.0001 Bcc 0.0736 39.247 14.004 13.091 -0.0001 -0.5486 0.8361 Baa -0.4786 -64.227 -22.918 -21.424 1.0000 0.0000 0.0000 4 C(13) Bbb 0.2186 29.330 10.466 9.783 0.0000 1.0000 0.0000 Bcc 0.2601 34.897 12.452 11.640 0.0000 0.0000 1.0000 Baa -0.0379 -20.229 -7.218 -6.748 0.0001 1.0000 0.0000 5 H(1) Bbb -0.0042 -2.229 -0.795 -0.743 1.0000 -0.0001 0.0000 Bcc 0.0421 22.458 8.013 7.491 0.0000 0.0000 1.0000 Baa -0.3815 -51.192 -18.267 -17.076 0.0000 -0.6823 0.7311 6 C(13) Bbb -0.3516 -47.182 -16.836 -15.738 0.0001 0.7311 0.6823 Bcc 0.7331 98.374 35.102 32.814 1.0000 0.0000 -0.0001 Baa -0.0556 -29.660 -10.583 -9.894 0.0001 0.0300 0.9995 7 H(1) Bbb -0.0116 -6.183 -2.206 -2.062 1.0000 0.0000 -0.0001 Bcc 0.0672 35.843 12.790 11.956 0.0000 0.9995 -0.0300 Baa -0.0640 -34.154 -12.187 -11.393 0.0000 0.8361 -0.5486 8 H(1) Bbb -0.0095 -5.093 -1.817 -1.699 1.0000 -0.0001 -0.0001 Bcc 0.0736 39.247 14.004 13.091 0.0001 0.5486 0.8361 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-130|FOpt|UHF|3-21G|C3H5(2)|JG1009|15-Mar-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,2|C,-4.2059290695,-0 .2758870813,0.0297262727|H,-4.6968479774,-1.2290634526,-0.0316519701|H ,-3.9550797178,0.2113564992,-0.8918863806|C,-3.9088906428,0.3008343823 ,1.2574050789|H,-3.4164725934,1.2570351427,1.2574051243|C,-4.205930815 4,-0.2758862988,2.4850838302|H,-4.6968498106,-1.229062631,2.5464619823 |H,-3.9550827744,0.2113578691,3.4066965297||Version=IA32W-G09RevB.01|S tate=2-A"|HF=-115.8230401|S2=0.974645|S2-1=0.|S2A=0.758972|RMSD=5.609e -009|RMSF=1.724e-005|Dipole=0.0051971,0.0102391,0.|Quadrupole=-1.57239 34,0.4588196,1.1135737,1.4236664,-0.0000024,0.0000012|PG=CS [SG(C1H1), X(C2H4)]||@ Experience is what you get when you don't get what you want. -- Dan Stanford Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 14:57:17 2012.