Entering Gaussian System, Link 0=g03 Input=aurelie_opt+freq_dft631gd_propene.com Output=aurelie_opt+freq_dft631gd_propene.log Initial command: /Users/aurelie/gaussian03/g03/l1.exe /Users/aurelie/work/Gau-437.inp -scrdir=/Users/aurelie/work/ Entering Link 1 = /Users/aurelie/gaussian03/g03/l1.exe PID= 438. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32M-G03RevE.01 11-Sep-2007 27-Feb-2009 ****************************************** %chk=aurelie_opt+freq_dft631gd_propene %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- opt+freq propene DFT 6-31G * ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.31236 -0.3051 -0.13168 H -4.93885 -1.28679 -0.33584 H -6.21055 0.03446 -0.60375 C -4.64783 0.50818 0.72478 H -5.02134 1.48987 0.92895 C -3.3551 0.01947 1.4042 H -2.51366 0.27226 0.79348 H -3.25545 0.48877 2.36062 H -3.39798 -1.04217 1.53058 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) 1.3552 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 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9998 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 150.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.312359 -0.305100 -0.131683 2 1 0 -4.938847 -1.286786 -0.335842 3 1 0 -6.210555 0.034458 -0.603748 4 6 0 -4.647827 0.508182 0.724785 5 1 0 -5.021341 1.489867 0.928946 6 6 0 -3.355096 0.019473 1.404204 7 1 0 -2.513663 0.272261 0.793476 8 1 0 -3.255453 0.488774 2.360618 9 1 0 -3.397976 -1.042171 1.530582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096369 3.959266 2.148263 2.790944 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 H 2.640315 2.432624 3.691219 2.148263 3.067328 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268489 -0.249894 0.000000 2 1 0 1.195666 -1.317413 -0.000002 3 1 0 2.229398 0.220800 0.000001 4 6 0 0.143688 0.506011 0.000000 5 1 0 0.216511 1.573530 0.000000 6 6 0 -1.239303 -0.171436 0.000000 7 1 0 -1.559606 -0.328334 1.008806 8 1 0 -1.943926 0.456245 -0.504403 9 1 0 -1.175287 -1.112914 -0.504402 --------------------------------------------------------------------- Rotational constants (GHZ): 43.6935537 9.4198676 8.1329337 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5807460535 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160749. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.901522720 A.U. after 13 cycles Convg = 0.1998D-08 -V/T = 2.0097 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18718 -10.17287 -10.17008 -0.77516 -0.67940 Alpha occ. eigenvalues -- -0.55440 -0.46137 -0.41535 -0.41283 -0.36783 Alpha occ. eigenvalues -- -0.34418 -0.24536 Alpha virt. eigenvalues -- 0.02186 0.11901 0.13875 0.15393 0.18614 Alpha virt. eigenvalues -- 0.19439 0.19584 0.27907 0.34884 0.49903 Alpha virt. eigenvalues -- 0.53537 0.54544 0.58812 0.61986 0.65858 Alpha virt. eigenvalues -- 0.67599 0.74426 0.77035 0.87334 0.90341 Alpha virt. eigenvalues -- 0.90589 0.92590 0.95930 0.98505 1.10795 Alpha virt. eigenvalues -- 1.25665 1.29080 1.42648 1.50202 1.70718 Alpha virt. eigenvalues -- 1.78989 1.86579 1.97741 2.09072 2.09821 Alpha virt. eigenvalues -- 2.21634 2.27957 2.30389 2.42994 2.51704 Alpha virt. eigenvalues -- 2.73749 2.79763 4.10401 4.20633 4.39057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.991953 0.373991 0.370004 0.687503 -0.044587 -0.043865 2 H 0.373991 0.571825 -0.042173 -0.038231 0.006069 -0.012787 3 H 0.370004 -0.042173 0.567723 -0.029546 -0.007812 0.005605 4 C 0.687503 -0.038231 -0.029546 4.792581 0.373343 0.381555 5 H -0.044587 0.006069 -0.007812 0.373343 0.590434 -0.052332 6 C -0.043865 -0.012787 0.005605 0.381555 -0.052332 5.075378 7 H -0.004631 0.000739 -0.000168 -0.032306 0.002072 0.375423 8 H 0.003294 0.000194 -0.000214 -0.028850 -0.002899 0.373150 9 H -0.007790 0.005647 0.000054 -0.032371 0.004073 0.381317 7 8 9 1 C -0.004631 0.003294 -0.007790 2 H 0.000739 0.000194 0.005647 3 H -0.000168 -0.000214 0.000054 4 C -0.032306 -0.028850 -0.032371 5 H 0.002072 -0.002899 0.004073 6 C 0.375423 0.373150 0.381317 7 H 0.552392 -0.031741 -0.028370 8 H -0.031741 0.563366 -0.029106 9 H -0.028370 -0.029106 0.545838 Mulliken atomic charges: 1 1 C -0.325872 2 H 0.134726 3 H 0.136526 4 C -0.073679 5 H 0.131640 6 C -0.483446 7 H 0.166590 8 H 0.152805 9 H 0.160709 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.054619 2 H 0.000000 3 H 0.000000 4 C 0.057961 5 H 0.000000 6 C -0.003342 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 195.3238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3317 Y= 0.0601 Z= 0.0312 Tot= 0.3386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1340 YY= -18.4503 ZZ= -21.1819 XY= -0.0219 XZ= -0.0218 YZ= -0.0064 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4547 YY= 1.1384 ZZ= -1.5932 XY= -0.0219 XZ= -0.0218 YZ= -0.0064 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7235 YYY= 0.2448 ZZZ= 0.5581 XYY= 0.3306 XXY= 0.9214 XXZ= -0.0438 XZZ= -2.1435 YZZ= -0.2940 YYZ= -0.4015 XYZ= 0.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.7582 YYYY= -51.5531 ZZZZ= -28.1700 XXXY= 0.6522 XXXZ= 0.3808 YYYX= -0.2224 YYYZ= 0.4608 ZZZX= -0.8716 ZZZY= -0.2001 XXYY= -38.9264 XXZZ= -35.7322 YYZZ= -14.3115 XXYZ= -0.6183 YYXZ= 0.5247 ZZXY= 0.2367 N-N= 7.058074605354D+01 E-N=-4.133908151563D+02 KE= 1.167679119102D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013928454 0.029664726 0.024794342 2 1 0.000700386 -0.011986282 -0.004376735 3 1 -0.010081006 -0.000144577 -0.008040685 4 6 0.005865777 -0.041854492 -0.014516991 5 1 -0.001960273 0.012536791 0.003294108 6 6 -0.033066012 0.017893039 -0.012002676 7 1 0.017031563 0.004394551 -0.007421870 8 1 0.005790396 0.005865522 0.016276363 9 1 0.001790715 -0.016369278 0.001994143 ------------------------------------------------------------------- Cartesian Forces: Max 0.041854492 RMS 0.015772966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020574334 RMS 0.008904100 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.01215 0.02681 0.02681 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.28519 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.539301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.39055978D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05129356 RMS(Int)= 0.00158868 Iteration 2 RMS(Cart)= 0.00165551 RMS(Int)= 0.00011195 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00011194 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01208 0.00000 0.03181 0.03181 2.05381 R2 2.02201 0.01196 0.00000 0.03151 0.03151 2.05352 R3 2.56096 -0.02057 0.00000 -0.03763 -0.03763 2.52332 R4 2.02201 0.01281 0.00000 0.03375 0.03375 2.05576 R5 2.91018 -0.01134 0.00000 -0.03878 -0.03878 2.87140 R6 2.02201 0.01867 0.00000 0.04916 0.04916 2.07117 R7 2.02201 0.01766 0.00000 0.04651 0.04651 2.06852 R8 2.02201 0.01641 0.00000 0.04321 0.04321 2.06521 A1 2.09440 -0.00600 0.00000 -0.03583 -0.03583 2.05856 A2 2.09440 0.00235 0.00000 0.01406 0.01406 2.10846 A3 2.09440 0.00364 0.00000 0.02177 0.02177 2.11617 A4 2.09440 -0.00431 0.00000 -0.01483 -0.01487 2.07953 A5 2.09440 0.01384 0.00000 0.06086 0.06083 2.15522 A6 2.09440 -0.00953 0.00000 -0.04603 -0.04606 2.04834 A7 1.91063 0.00351 0.00000 0.01949 0.01931 1.92994 A8 1.91063 0.00533 0.00000 0.03232 0.03204 1.94267 A9 1.91063 0.00167 0.00000 0.01102 0.01081 1.92144 A10 1.91063 -0.00482 0.00000 -0.03084 -0.03109 1.87954 A11 1.91063 -0.00277 0.00000 -0.01749 -0.01759 1.89304 A12 1.91063 -0.00293 0.00000 -0.01451 -0.01479 1.89584 D1 -3.14159 0.00041 0.00000 0.00879 0.00871 -3.13288 D2 0.00000 0.00071 0.00000 0.02419 0.02426 0.02427 D3 0.00000 0.00042 0.00000 0.00905 0.00898 0.00898 D4 -3.14159 0.00072 0.00000 0.02446 0.02453 -3.11706 D5 1.57080 0.00065 0.00000 0.06592 0.06592 1.63671 D6 -2.61799 0.00016 0.00000 0.05989 0.05993 -2.55806 D7 -0.52360 0.00086 0.00000 0.06866 0.06878 -0.45481 D8 -1.57080 0.00095 0.00000 0.08133 0.08121 -1.48958 D9 0.52360 0.00046 0.00000 0.07529 0.07523 0.59883 D10 2.61799 0.00116 0.00000 0.08406 0.08408 2.70208 Item Value Threshold Converged? Maximum Force 0.020574 0.000450 NO RMS Force 0.008904 0.000300 NO Maximum Displacement 0.132247 0.001800 NO RMS Displacement 0.051319 0.001200 NO Predicted change in Energy=-3.905571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.329134 -0.304913 -0.126040 2 1 0 -5.008829 -1.322880 -0.331829 3 1 0 -6.226487 0.056517 -0.621000 4 6 0 -4.637723 0.473775 0.709773 5 1 0 -4.987258 1.485739 0.902626 6 6 0 -3.360736 0.031723 1.404551 7 1 0 -2.481718 0.335050 0.824401 8 1 0 -3.273554 0.479961 2.399368 9 1 0 -3.347676 -1.056013 1.509490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086831 0.000000 3 H 1.086674 1.862538 0.000000 4 C 1.335285 2.109650 2.114056 0.000000 5 H 2.093195 3.068011 2.428950 1.087860 0.000000 6 C 2.516073 2.750668 3.509416 1.519481 2.238675 7 H 3.069310 3.236030 4.023687 2.163502 2.758249 8 H 3.349495 3.704167 4.245202 2.171572 2.487691 9 H 2.676804 2.494214 3.750235 2.154998 3.084966 6 7 8 9 6 C 0.000000 7 H 1.096017 0.000000 8 H 1.094614 1.768764 0.000000 9 H 1.092864 1.776031 1.776680 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276225 -0.231440 0.000992 2 1 0 1.257189 -1.318043 -0.010514 3 1 0 2.244868 0.260784 0.018513 4 6 0 0.141582 0.472494 -0.005962 5 1 0 0.192173 1.559171 -0.002335 6 6 0 -1.238899 -0.162365 0.000868 7 1 0 -1.616882 -0.251416 1.025783 8 1 0 -1.955985 0.438843 -0.567037 9 1 0 -1.194811 -1.161475 -0.439800 --------------------------------------------------------------------- Rotational constants (GHZ): 45.5323495 9.2906819 8.1074588 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4743914739 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.905962751 A.U. after 11 cycles Convg = 0.8521D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000523313 0.004502315 0.003582800 2 1 -0.001534546 -0.001151728 -0.001474544 3 1 -0.000154148 -0.001772020 -0.000820715 4 6 0.004969914 -0.006566950 0.000349418 5 1 0.000965743 0.001908541 -0.000081943 6 6 -0.009601163 0.004108443 -0.003053301 7 1 0.001883087 0.000628085 0.000655237 8 1 0.000667936 -0.000383244 0.000876076 9 1 0.002279865 -0.001273441 -0.000033028 ------------------------------------------------------------------- Cartesian Forces: Max 0.009601163 RMS 0.003021762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005615595 RMS 0.001798123 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.14D+00 RLast= 2.38D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00229 0.01237 0.02681 0.02689 0.06923 Eigenvalues --- 0.07057 0.14190 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16176 0.20610 0.27345 0.37094 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39666 Eigenvalues --- 0.547051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51028008D-03. Quartic linear search produced a step of 0.27295. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.09589336 RMS(Int)= 0.00501995 Iteration 2 RMS(Cart)= 0.00543722 RMS(Int)= 0.00006103 Iteration 3 RMS(Cart)= 0.00001592 RMS(Int)= 0.00005980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05381 0.00091 0.00868 -0.00206 0.00662 2.06043 R2 2.05352 -0.00009 0.00860 -0.00455 0.00405 2.05756 R3 2.52332 -0.00112 -0.01027 0.00318 -0.00709 2.51623 R4 2.05576 0.00145 0.00921 -0.00094 0.00827 2.06403 R5 2.87140 -0.00562 -0.01058 -0.01332 -0.02390 2.84750 R6 2.07117 0.00134 0.01342 -0.00334 0.01007 2.08125 R7 2.06852 0.00069 0.01270 -0.00463 0.00807 2.07659 R8 2.06521 0.00129 0.01179 -0.00265 0.00915 2.07436 A1 2.05856 -0.00287 -0.00978 -0.01197 -0.02175 2.03681 A2 2.10846 0.00173 0.00384 0.00825 0.01209 2.12055 A3 2.11617 0.00114 0.00594 0.00372 0.00965 2.12582 A4 2.07953 -0.00100 -0.00406 -0.00058 -0.00465 2.07488 A5 2.15522 0.00404 0.01660 0.00899 0.02559 2.18081 A6 2.04834 -0.00305 -0.01257 -0.00836 -0.02094 2.02740 A7 1.92994 0.00111 0.00527 0.00262 0.00780 1.93774 A8 1.94267 0.00050 0.00874 -0.00184 0.00677 1.94944 A9 1.92144 0.00250 0.00295 0.01486 0.01766 1.93911 A10 1.87954 -0.00137 -0.00849 -0.00682 -0.01538 1.86416 A11 1.89304 -0.00174 -0.00480 -0.00706 -0.01197 1.88107 A12 1.89584 -0.00118 -0.00404 -0.00248 -0.00670 1.88915 D1 -3.13288 0.00010 0.00238 0.00275 0.00510 -3.12778 D2 0.02427 0.00008 0.00662 -0.00155 0.00509 0.02936 D3 0.00898 -0.00003 0.00245 -0.00167 0.00077 0.00974 D4 -3.11706 -0.00005 0.00670 -0.00596 0.00075 -3.11631 D5 1.63671 0.00106 0.01799 0.17831 0.19633 1.83304 D6 -2.55806 0.00040 0.01636 0.17026 0.18659 -2.37147 D7 -0.45481 0.00092 0.01877 0.17587 0.19469 -0.26013 D8 -1.48958 0.00103 0.02217 0.17402 0.19619 -1.29339 D9 0.59883 0.00037 0.02053 0.16598 0.18646 0.78528 D10 2.70208 0.00089 0.02295 0.17159 0.19455 2.89663 Item Value Threshold Converged? Maximum Force 0.005616 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.205545 0.001800 NO RMS Displacement 0.096046 0.001200 NO Predicted change in Energy=-9.789287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.350830 -0.313663 -0.104904 2 1 0 -5.097563 -1.362193 -0.263863 3 1 0 -6.236118 0.058976 -0.617665 4 6 0 -4.614254 0.468431 0.681708 5 1 0 -4.914566 1.509285 0.821061 6 6 0 -3.361435 0.036696 1.399061 7 1 0 -2.464160 0.443820 0.907010 8 1 0 -3.344276 0.394727 2.437841 9 1 0 -3.269915 -1.057121 1.411089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090334 0.000000 3 H 1.088815 1.855049 0.000000 4 C 1.331530 2.116336 2.118128 0.000000 5 H 2.090663 3.075050 2.433069 1.092237 0.000000 6 C 2.518403 2.781429 3.511621 1.506833 2.216939 7 H 3.151287 3.401094 4.086613 2.162007 2.673405 8 H 3.315664 3.668786 4.220378 2.168474 2.514364 9 H 2.679771 2.497765 3.762961 2.160221 3.104746 6 7 8 9 6 C 0.000000 7 H 1.101348 0.000000 8 H 1.098883 1.766483 0.000000 9 H 1.097705 1.776559 1.779779 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281069 -0.222694 0.001420 2 1 0 1.295079 -1.312832 -0.013749 3 1 0 2.247352 0.278797 0.019376 4 6 0 0.137020 0.458530 -0.006312 5 1 0 0.173007 1.550170 -0.003579 6 6 0 -1.236576 -0.160933 0.000386 7 1 0 -1.706467 -0.069397 0.992249 8 1 0 -1.908102 0.332255 -0.716107 9 1 0 -1.189945 -1.228411 -0.251154 --------------------------------------------------------------------- Rotational constants (GHZ): 46.4867416 9.2464286 8.1015175 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5179462500 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.907055375 A.U. after 11 cycles Convg = 0.1688D-08 -V/T = 2.0106 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002285497 -0.001889466 -0.000985209 2 1 -0.000495291 0.001184362 -0.000312054 3 1 0.000998796 -0.000814405 0.000731923 4 6 0.002531091 0.001777286 0.002092119 5 1 0.000967470 -0.000485188 -0.000828587 6 6 -0.000588881 -0.000765604 -0.000459083 7 1 -0.001253356 0.000040903 0.001148112 8 1 -0.000424050 -0.000623189 -0.001097768 9 1 0.000549718 0.001575300 -0.000289453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531091 RMS 0.001189172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002213976 RMS 0.000871908 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 Trust test= 1.12D+00 RLast= 4.75D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00165 0.01247 0.02683 0.02705 0.06799 Eigenvalues --- 0.06903 0.15107 0.15999 0.16000 0.16000 Eigenvalues --- 0.16037 0.16169 0.20752 0.27151 0.37161 Eigenvalues --- 0.37230 0.37230 0.37230 0.37332 0.40912 Eigenvalues --- 0.558561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86314228D-04. Quartic linear search produced a step of 0.63900. Iteration 1 RMS(Cart)= 0.09626530 RMS(Int)= 0.01737217 Iteration 2 RMS(Cart)= 0.01909523 RMS(Int)= 0.00021042 Iteration 3 RMS(Cart)= 0.00022026 RMS(Int)= 0.00002824 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06043 -0.00121 0.00423 -0.00537 -0.00114 2.05930 R2 2.05756 -0.00144 0.00259 -0.00461 -0.00202 2.05554 R3 2.51623 0.00221 -0.00453 0.00629 0.00176 2.51798 R4 2.06403 -0.00083 0.00529 -0.00466 0.00062 2.06465 R5 2.84750 -0.00183 -0.01527 0.00111 -0.01416 2.83334 R6 2.08125 -0.00152 0.00644 -0.00672 -0.00028 2.08097 R7 2.07659 -0.00125 0.00516 -0.00455 0.00061 2.07720 R8 2.07436 -0.00153 0.00585 -0.00692 -0.00108 2.07328 A1 2.03681 -0.00052 -0.01390 0.00501 -0.00890 2.02791 A2 2.12055 0.00043 0.00773 -0.00220 0.00552 2.12607 A3 2.12582 0.00009 0.00617 -0.00279 0.00338 2.12920 A4 2.07488 -0.00002 -0.00297 0.00160 -0.00137 2.07351 A5 2.18081 0.00045 0.01635 -0.00609 0.01026 2.19106 A6 2.02740 -0.00043 -0.01338 0.00455 -0.00883 2.01857 A7 1.93774 -0.00003 0.00498 -0.00356 0.00137 1.93911 A8 1.94944 -0.00056 0.00432 -0.00704 -0.00276 1.94668 A9 1.93911 0.00082 0.01129 -0.00099 0.01021 1.94932 A10 1.86416 -0.00003 -0.00983 0.00273 -0.00710 1.85706 A11 1.88107 -0.00018 -0.00765 0.00642 -0.00131 1.87976 A12 1.88915 -0.00004 -0.00428 0.00318 -0.00117 1.88797 D1 -3.12778 -0.00020 0.00326 -0.01223 -0.00897 -3.13674 D2 0.02936 -0.00027 0.00325 -0.01731 -0.01406 0.01530 D3 0.00974 -0.00016 0.00049 -0.00642 -0.00592 0.00382 D4 -3.11631 -0.00023 0.00048 -0.01149 -0.01102 -3.12733 D5 1.83304 0.00084 0.12545 0.11885 0.24433 2.07737 D6 -2.37147 0.00041 0.11923 0.11527 0.23447 -2.13700 D7 -0.26013 0.00054 0.12441 0.11379 0.23819 -0.02194 D8 -1.29339 0.00077 0.12537 0.11392 0.23932 -1.05407 D9 0.78528 0.00034 0.11915 0.11034 0.22947 1.01475 D10 2.89663 0.00047 0.12432 0.10886 0.23318 3.12981 Item Value Threshold Converged? Maximum Force 0.002214 0.000450 NO RMS Force 0.000872 0.000300 NO Maximum Displacement 0.226509 0.001800 NO RMS Displacement 0.114023 0.001200 NO Predicted change in Energy=-5.621163D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.374488 -0.323233 -0.075598 2 1 0 -5.181471 -1.391492 -0.170905 3 1 0 -6.246693 0.056007 -0.603449 4 6 0 -4.586390 0.471192 0.647756 5 1 0 -4.828522 1.534568 0.713368 6 6 0 -3.358488 0.037946 1.391110 7 1 0 -2.463574 0.558564 1.015975 8 1 0 -3.430021 0.275929 2.461857 9 1 0 -3.183468 -1.040522 1.291225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089733 0.000000 3 H 1.087745 1.848525 0.000000 4 C 1.332460 2.119886 2.120023 0.000000 5 H 2.090926 3.077067 2.435438 1.092567 0.000000 6 C 2.519115 2.794004 3.510031 1.499340 2.204589 7 H 3.231489 3.549419 4.145731 2.156286 2.576264 8 H 3.252480 3.574816 4.168706 2.160158 2.568500 9 H 2.680164 2.500604 3.765038 2.160445 3.109857 6 7 8 9 6 C 0.000000 7 H 1.101200 0.000000 8 H 1.099205 1.761953 0.000000 9 H 1.097134 1.775131 1.778823 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283945 0.218538 0.000377 2 1 0 -1.313821 1.307832 -0.007613 3 1 0 -2.246459 -0.288067 0.010711 4 6 0 -0.132882 -0.452647 -0.003479 5 1 0 -0.160382 -1.544862 0.000334 6 6 0 1.234543 0.162299 -0.000055 7 1 0 1.800616 -0.134767 0.896579 8 1 0 1.827476 -0.167529 -0.864865 9 1 0 1.186277 1.258252 -0.016205 --------------------------------------------------------------------- Rotational constants (GHZ): 46.9569870 9.2351496 8.1046189 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5769833415 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.907522893 A.U. after 14 cycles Convg = 0.3078D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001178283 -0.001754893 -0.000878426 2 1 0.000368390 0.000830919 0.000090640 3 1 0.000445378 0.000125591 0.000704258 4 6 -0.000453520 0.002495423 -0.000221510 5 1 0.000056342 -0.000787935 -0.000269852 6 6 0.003054081 -0.001317302 0.000362155 7 1 -0.001395901 -0.000422198 0.000514187 8 1 -0.000329905 -0.000209351 -0.000563422 9 1 -0.000566582 0.001039746 0.000261969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054081 RMS 0.001045071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001508577 RMS 0.000580501 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 8.32D-01 RLast= 5.80D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00225 0.01253 0.02676 0.02685 0.06794 Eigenvalues --- 0.06846 0.15583 0.16000 0.16000 0.16001 Eigenvalues --- 0.16041 0.16119 0.21026 0.27556 0.37167 Eigenvalues --- 0.37230 0.37230 0.37251 0.37335 0.39507 Eigenvalues --- 0.550311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.27668819D-05. Quartic linear search produced a step of 0.02794. Iteration 1 RMS(Cart)= 0.00994490 RMS(Int)= 0.00006335 Iteration 2 RMS(Cart)= 0.00007353 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05930 -0.00076 -0.00003 -0.00187 -0.00190 2.05740 R2 2.05554 -0.00066 -0.00006 -0.00156 -0.00161 2.05393 R3 2.51798 0.00074 0.00005 0.00115 0.00120 2.51918 R4 2.06465 -0.00080 0.00002 -0.00207 -0.00205 2.06260 R5 2.83334 0.00117 -0.00040 0.00478 0.00439 2.83773 R6 2.08097 -0.00151 -0.00001 -0.00392 -0.00393 2.07704 R7 2.07720 -0.00057 0.00002 -0.00141 -0.00139 2.07581 R8 2.07328 -0.00114 -0.00003 -0.00287 -0.00290 2.07038 A1 2.02791 0.00059 -0.00025 0.00405 0.00381 2.03172 A2 2.12607 -0.00029 0.00015 -0.00206 -0.00190 2.12417 A3 2.12920 -0.00030 0.00009 -0.00200 -0.00190 2.12730 A4 2.07351 0.00017 -0.00004 0.00043 0.00037 2.07388 A5 2.19106 -0.00082 0.00029 -0.00400 -0.00374 2.18733 A6 2.01857 0.00065 -0.00025 0.00368 0.00341 2.02198 A7 1.93911 -0.00012 0.00004 0.00026 0.00030 1.93940 A8 1.94668 -0.00044 -0.00008 -0.00347 -0.00355 1.94313 A9 1.94932 -0.00019 0.00029 -0.00164 -0.00136 1.94795 A10 1.85706 0.00027 -0.00020 0.00182 0.00162 1.85868 A11 1.87976 0.00045 -0.00004 0.00470 0.00466 1.88442 A12 1.88797 0.00008 -0.00003 -0.00127 -0.00132 1.88666 D1 -3.13674 -0.00016 -0.00025 -0.00187 -0.00213 -3.13887 D2 0.01530 -0.00033 -0.00039 -0.01477 -0.01516 0.00014 D3 0.00382 -0.00017 -0.00017 -0.00257 -0.00274 0.00108 D4 -3.12733 -0.00034 -0.00031 -0.01547 -0.01577 3.14009 D5 2.07737 0.00025 0.00683 0.01876 0.02559 2.10296 D6 -2.13700 0.00022 0.00655 0.01896 0.02551 -2.11149 D7 -0.02194 -0.00012 0.00666 0.01373 0.02039 -0.00155 D8 -1.05407 0.00008 0.00669 0.00624 0.01292 -1.04115 D9 1.01475 0.00006 0.00641 0.00644 0.01284 1.02759 D10 3.12981 -0.00028 0.00652 0.00120 0.00772 3.13753 Item Value Threshold Converged? Maximum Force 0.001509 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.021280 0.001800 NO RMS Displacement 0.009958 0.001200 NO Predicted change in Energy=-2.699682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375370 -0.323757 -0.073577 2 1 0 -5.179840 -1.390845 -0.165311 3 1 0 -6.251883 0.053582 -0.593841 4 6 0 -4.582152 0.475033 0.640479 5 1 0 -4.823844 1.537595 0.702753 6 6 0 -3.356424 0.037351 1.389487 7 1 0 -2.461995 0.563508 1.027236 8 1 0 -3.440014 0.265479 2.460751 9 1 0 -3.181594 -1.038987 1.283361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088727 0.000000 3 H 1.086892 1.849131 0.000000 4 C 1.333093 2.118497 2.118766 0.000000 5 H 2.090813 3.075066 2.433669 1.091481 0.000000 6 C 2.519345 2.789621 3.509634 1.501661 2.208089 7 H 3.238330 3.553638 4.153452 2.156959 2.575357 8 H 3.242780 3.559017 4.157167 2.159116 2.573679 9 H 2.676843 2.493078 3.760887 2.160351 3.110123 6 7 8 9 6 C 0.000000 7 H 1.099122 0.000000 8 H 1.098470 1.760769 0.000000 9 H 1.095597 1.775223 1.776136 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.283519 0.219964 0.000102 2 1 0 -1.308296 1.308408 -0.000934 3 1 0 -2.245733 -0.285486 -0.000624 4 6 0 -0.133732 -0.454666 0.000386 5 1 0 -0.163781 -1.545732 -0.001162 6 6 0 1.235173 0.162654 -0.000470 7 1 0 1.810276 -0.148040 0.883157 8 1 0 1.815751 -0.153920 -0.877594 9 1 0 1.184253 1.257064 -0.002954 --------------------------------------------------------------------- Rotational constants (GHZ): 46.8367169 9.2390998 8.1034777 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5752186929 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 3160895. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -117.907553540 A.U. after 10 cycles Convg = 0.3562D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244650 -0.000503961 -0.000184752 2 1 0.000117690 0.000160136 0.000052358 3 1 0.000125300 0.000113970 0.000045882 4 6 -0.000276553 0.000459855 0.000391816 5 1 0.000107105 -0.000151584 -0.000099630 6 6 0.000892728 -0.000174287 -0.000294841 7 1 -0.000280834 -0.000111654 0.000153973 8 1 -0.000210885 0.000012825 -0.000070869 9 1 -0.000229901 0.000194701 0.000006063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892728 RMS 0.000277329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000332187 RMS 0.000151256 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.14D+00 RLast= 5.24D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.01387 0.02629 0.02840 0.06358 Eigenvalues --- 0.06858 0.13543 0.15998 0.16000 0.16025 Eigenvalues --- 0.16106 0.16284 0.20358 0.27948 0.36280 Eigenvalues --- 0.37171 0.37230 0.37230 0.37267 0.38595 Eigenvalues --- 0.546211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.49275532D-06. Quartic linear search produced a step of 0.17040. Iteration 1 RMS(Cart)= 0.00309515 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05740 -0.00014 -0.00032 -0.00030 -0.00062 2.05678 R2 2.05393 -0.00008 -0.00027 -0.00014 -0.00041 2.05352 R3 2.51918 0.00019 0.00020 0.00030 0.00051 2.51969 R4 2.06260 -0.00018 -0.00035 -0.00043 -0.00078 2.06182 R5 2.83773 0.00006 0.00075 0.00014 0.00088 2.83861 R6 2.07704 -0.00033 -0.00067 -0.00079 -0.00146 2.07558 R7 2.07581 -0.00005 -0.00024 -0.00008 -0.00032 2.07549 R8 2.07038 -0.00023 -0.00049 -0.00052 -0.00102 2.06936 A1 2.03172 0.00020 0.00065 0.00128 0.00193 2.03364 A2 2.12417 -0.00010 -0.00032 -0.00066 -0.00098 2.12319 A3 2.12730 -0.00010 -0.00032 -0.00062 -0.00094 2.12635 A4 2.07388 0.00014 0.00006 0.00076 0.00082 2.07469 A5 2.18733 -0.00028 -0.00064 -0.00134 -0.00199 2.18534 A6 2.02198 0.00014 0.00058 0.00060 0.00117 2.02315 A7 1.93940 0.00013 0.00005 0.00148 0.00153 1.94093 A8 1.94313 -0.00030 -0.00061 -0.00240 -0.00300 1.94012 A9 1.94795 -0.00019 -0.00023 -0.00152 -0.00175 1.94620 A10 1.85868 0.00011 0.00028 0.00089 0.00116 1.85985 A11 1.88442 0.00015 0.00079 0.00163 0.00242 1.88685 A12 1.88666 0.00014 -0.00022 0.00011 -0.00013 1.88653 D1 -3.13887 -0.00008 -0.00036 -0.00507 -0.00544 3.13888 D2 0.00014 -0.00001 -0.00258 0.00277 0.00019 0.00033 D3 0.00108 0.00001 -0.00047 -0.00119 -0.00166 -0.00058 D4 3.14009 0.00008 -0.00269 0.00665 0.00397 -3.13913 D5 2.10296 0.00002 0.00436 -0.00028 0.00409 2.10705 D6 -2.11149 0.00004 0.00435 0.00024 0.00459 -2.10690 D7 -0.00155 -0.00013 0.00347 -0.00233 0.00114 -0.00041 D8 -1.04115 0.00009 0.00220 0.00736 0.00956 -1.03159 D9 1.02759 0.00011 0.00219 0.00788 0.01006 1.03765 D10 3.13753 -0.00006 0.00131 0.00530 0.00662 -3.13904 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.007324 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-3.396775D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375986 -0.324319 -0.071501 2 1 0 -5.178484 -1.390804 -0.162140 3 1 0 -6.251163 0.053135 -0.593473 4 6 0 -4.582806 0.476005 0.641380 5 1 0 -4.821988 1.538944 0.699527 6 6 0 -3.355723 0.037323 1.388519 7 1 0 -2.461988 0.565213 1.029435 8 1 0 -3.442561 0.261886 2.460106 9 1 0 -3.182417 -1.038425 1.279485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088399 0.000000 3 H 1.086674 1.849770 0.000000 4 C 1.333362 2.117889 2.118276 0.000000 5 H 2.091207 3.074570 2.433520 1.091067 0.000000 6 C 2.518711 2.786852 3.508862 1.502129 2.208961 7 H 3.239554 3.553196 4.153782 2.157873 2.574216 8 H 3.238952 3.552603 4.154055 2.157261 2.575526 9 H 2.673361 2.487315 3.757217 2.159113 3.109240 6 7 8 9 6 C 0.000000 7 H 1.098349 0.000000 8 H 1.098303 1.760781 0.000000 9 H 1.095060 1.775724 1.775486 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283021 0.220483 0.000184 2 1 0 1.305407 1.308652 -0.000549 3 1 0 2.245173 -0.284611 -0.001443 4 6 0 0.133816 -0.455668 0.000631 5 1 0 0.164274 -1.546308 -0.001226 6 6 0 -1.235032 0.162916 -0.000196 7 1 0 -1.812387 -0.151048 -0.880229 8 1 0 -1.811927 -0.149729 0.880551 9 1 0 -1.181365 1.256660 -0.000817 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7706134 9.2462469 8.1069996 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5827770714 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.907555686 A.U. after 11 cycles Convg = 0.7120D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099007 0.000099935 -0.000021531 2 1 -0.000025087 -0.000058734 0.000042678 3 1 -0.000084638 -0.000001053 0.000016824 4 6 0.000167621 -0.000097840 -0.000228830 5 1 -0.000055820 0.000045219 0.000097784 6 6 -0.000199818 0.000050885 0.000030203 7 1 0.000033352 0.000032278 -0.000035023 8 1 0.000049852 0.000017261 0.000118510 9 1 0.000015531 -0.000087952 -0.000020615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000228830 RMS 0.000088275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115755 RMS 0.000050900 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 Trust test= 6.32D-01 RLast= 1.90D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00221 0.01548 0.02727 0.02942 0.06526 Eigenvalues --- 0.06859 0.13053 0.15996 0.16002 0.16027 Eigenvalues --- 0.16178 0.16542 0.20297 0.28017 0.35998 Eigenvalues --- 0.37182 0.37230 0.37236 0.37280 0.39608 Eigenvalues --- 0.546531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.42824528D-07. Quartic linear search produced a step of -0.26987. Iteration 1 RMS(Cart)= 0.00075281 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05678 0.00005 0.00017 -0.00006 0.00011 2.05689 R2 2.05352 0.00006 0.00011 0.00002 0.00013 2.05365 R3 2.51969 -0.00004 -0.00014 0.00010 -0.00004 2.51965 R4 2.06182 0.00006 0.00021 -0.00008 0.00013 2.06195 R5 2.83861 -0.00004 -0.00024 0.00003 -0.00021 2.83840 R6 2.07558 0.00005 0.00039 -0.00027 0.00012 2.07570 R7 2.07549 0.00012 0.00009 0.00016 0.00025 2.07574 R8 2.06936 0.00009 0.00027 -0.00008 0.00019 2.06956 A1 2.03364 -0.00001 -0.00052 0.00047 -0.00005 2.03359 A2 2.12319 -0.00001 0.00027 -0.00031 -0.00005 2.12314 A3 2.12635 0.00002 0.00025 -0.00015 0.00010 2.12645 A4 2.07469 0.00000 -0.00022 0.00030 0.00008 2.07477 A5 2.18534 0.00003 0.00054 -0.00045 0.00009 2.18543 A6 2.02315 -0.00003 -0.00032 0.00016 -0.00016 2.02299 A7 1.94093 -0.00005 -0.00041 0.00017 -0.00024 1.94069 A8 1.94012 0.00009 0.00081 -0.00039 0.00042 1.94055 A9 1.94620 -0.00001 0.00047 -0.00058 -0.00011 1.94609 A10 1.85985 -0.00002 -0.00031 0.00022 -0.00009 1.85976 A11 1.88685 0.00001 -0.00065 0.00057 -0.00008 1.88676 A12 1.88653 -0.00002 0.00003 0.00006 0.00010 1.88663 D1 3.13888 0.00009 0.00147 0.00189 0.00336 -3.14095 D2 0.00033 0.00002 -0.00005 -0.00028 -0.00033 -0.00001 D3 -0.00058 -0.00002 0.00045 0.00021 0.00066 0.00008 D4 -3.13913 -0.00009 -0.00107 -0.00196 -0.00303 3.14102 D5 2.10705 0.00002 -0.00110 0.00171 0.00060 2.10765 D6 -2.10690 0.00002 -0.00124 0.00184 0.00061 -2.10630 D7 -0.00041 0.00005 -0.00031 0.00126 0.00095 0.00054 D8 -1.03159 -0.00005 -0.00258 -0.00041 -0.00299 -1.03458 D9 1.03765 -0.00005 -0.00272 -0.00027 -0.00299 1.03466 D10 -3.13904 -0.00002 -0.00179 -0.00086 -0.00264 3.14150 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002003 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-5.599286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375470 -0.324161 -0.072245 2 1 0 -5.178514 -1.390877 -0.162060 3 1 0 -6.251728 0.052945 -0.592796 4 6 0 -4.582057 0.476177 0.640320 5 1 0 -4.822368 1.538828 0.700316 6 6 0 -3.355765 0.037375 1.388465 7 1 0 -2.461664 0.564917 1.029581 8 1 0 -3.442861 0.262291 2.460092 9 1 0 -3.182690 -1.038537 1.279668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088458 0.000000 3 H 1.086742 1.849849 0.000000 4 C 1.333340 2.117891 2.118372 0.000000 5 H 2.091292 3.074688 2.433733 1.091136 0.000000 6 C 2.518649 2.786834 3.508880 1.502019 2.208809 7 H 3.239560 3.553367 4.154372 2.157653 2.574849 8 H 3.239080 3.552624 4.153755 2.157565 2.574762 9 H 2.673255 2.487175 3.757186 2.159017 3.109181 6 7 8 9 6 C 0.000000 7 H 1.098415 0.000000 8 H 1.098434 1.760878 0.000000 9 H 1.095161 1.775806 1.775737 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283017 0.220426 -0.000060 2 1 0 1.305444 1.308653 0.000126 3 1 0 2.245239 -0.284685 0.000345 4 6 0 0.133775 -0.455618 -0.000142 5 1 0 0.164062 -1.546334 0.000286 6 6 0 -1.234975 0.162915 0.000013 7 1 0 -1.812558 -0.150704 -0.880076 8 1 0 -1.811896 -0.150024 0.880802 9 1 0 -1.181189 1.256755 -0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7720469 9.2464777 8.1072629 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5827042174 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the read-write file: Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.907556164 A.U. after 7 cycles Convg = 0.8693D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004479 0.000036285 0.000034480 2 1 0.000009792 -0.000008281 -0.000016496 3 1 -0.000003383 0.000001201 -0.000016786 4 6 -0.000030254 -0.000046390 0.000014203 5 1 0.000007812 0.000023391 -0.000015387 6 6 -0.000037471 0.000011099 -0.000015265 7 1 0.000029631 0.000004324 -0.000002355 8 1 0.000011840 0.000003844 0.000019894 9 1 0.000016512 -0.000025473 -0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046390 RMS 0.000020648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027495 RMS 0.000013637 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 7 Trust test= 8.54D-01 RLast= 6.93D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00223 0.01687 0.02724 0.03520 0.06502 Eigenvalues --- 0.06864 0.13398 0.15961 0.16004 0.16057 Eigenvalues --- 0.16124 0.16458 0.20366 0.28002 0.36310 Eigenvalues --- 0.37137 0.37224 0.37230 0.37269 0.38811 Eigenvalues --- 0.547121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71623558D-08. Quartic linear search produced a step of -0.13015. Iteration 1 RMS(Cart)= 0.00033250 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00001 -0.00001 0.00005 0.00004 2.05693 R2 2.05365 0.00001 -0.00002 0.00004 0.00003 2.05367 R3 2.51965 -0.00002 0.00001 -0.00004 -0.00003 2.51961 R4 2.06195 0.00002 -0.00002 0.00008 0.00006 2.06201 R5 2.83840 0.00002 0.00003 0.00000 0.00003 2.83843 R6 2.07570 0.00003 -0.00002 0.00011 0.00009 2.07579 R7 2.07574 0.00002 -0.00003 0.00008 0.00005 2.07579 R8 2.06956 0.00003 -0.00002 0.00010 0.00008 2.06963 A1 2.03359 -0.00001 0.00001 -0.00008 -0.00008 2.03351 A2 2.12314 0.00000 0.00001 -0.00001 0.00000 2.12314 A3 2.12645 0.00001 -0.00001 0.00009 0.00008 2.12653 A4 2.07477 -0.00001 -0.00001 -0.00004 -0.00005 2.07472 A5 2.18543 0.00001 -0.00001 0.00011 0.00010 2.18552 A6 2.02299 -0.00001 0.00002 -0.00006 -0.00004 2.02294 A7 1.94069 0.00001 0.00003 -0.00006 -0.00002 1.94067 A8 1.94055 0.00001 -0.00006 0.00021 0.00015 1.94070 A9 1.94609 0.00001 0.00001 0.00011 0.00012 1.94622 A10 1.85976 -0.00001 0.00001 -0.00012 -0.00011 1.85964 A11 1.88676 -0.00001 0.00001 -0.00016 -0.00015 1.88661 A12 1.88663 -0.00001 -0.00001 0.00001 0.00000 1.88663 D1 -3.14095 -0.00002 -0.00044 -0.00025 -0.00069 3.14155 D2 -0.00001 -0.00001 0.00004 -0.00011 -0.00006 -0.00007 D3 0.00008 0.00000 -0.00009 0.00000 -0.00009 -0.00001 D4 3.14102 0.00002 0.00039 0.00014 0.00054 3.14156 D5 2.10765 -0.00001 -0.00008 -0.00064 -0.00072 2.10693 D6 -2.10630 -0.00001 -0.00008 -0.00070 -0.00078 -2.10708 D7 0.00054 0.00000 -0.00012 -0.00047 -0.00059 -0.00005 D8 -1.03458 0.00001 0.00039 -0.00050 -0.00011 -1.03469 D9 1.03466 0.00000 0.00039 -0.00056 -0.00017 1.03449 D10 3.14150 0.00001 0.00034 -0.00033 0.00002 3.14152 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-2.969168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3333 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R5 R(4,6) 1.502 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0984 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5163 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6469 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8368 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8757 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2157 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.9086 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.1934 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1851 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.503 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5562 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1036 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0369 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0047 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9673 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.7595 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.6819 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0311 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -59.2769 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.2818 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.9948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375470 -0.324161 -0.072245 2 1 0 -5.178514 -1.390877 -0.162060 3 1 0 -6.251728 0.052945 -0.592796 4 6 0 -4.582057 0.476177 0.640320 5 1 0 -4.822368 1.538828 0.700316 6 6 0 -3.355765 0.037375 1.388465 7 1 0 -2.461664 0.564917 1.029581 8 1 0 -3.442861 0.262291 2.460092 9 1 0 -3.182690 -1.038537 1.279668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088458 0.000000 3 H 1.086742 1.849849 0.000000 4 C 1.333340 2.117891 2.118372 0.000000 5 H 2.091292 3.074688 2.433733 1.091136 0.000000 6 C 2.518649 2.786834 3.508880 1.502019 2.208809 7 H 3.239560 3.553367 4.154372 2.157653 2.574849 8 H 3.239080 3.552624 4.153755 2.157565 2.574762 9 H 2.673255 2.487175 3.757186 2.159017 3.109181 6 7 8 9 6 C 0.000000 7 H 1.098415 0.000000 8 H 1.098434 1.760878 0.000000 9 H 1.095161 1.775806 1.775737 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283017 0.220426 -0.000060 2 1 0 1.305444 1.308653 0.000126 3 1 0 2.245239 -0.284685 0.000345 4 6 0 0.133775 -0.455618 -0.000142 5 1 0 0.164062 -1.546334 0.000286 6 6 0 -1.234975 0.162915 0.000013 7 1 0 -1.812558 -0.150704 -0.880076 8 1 0 -1.811896 -0.150024 0.880802 9 1 0 -1.181189 1.256755 -0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7720469 9.2464777 8.1072629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18719 -10.18051 -10.17307 -0.77958 -0.68039 Alpha occ. eigenvalues -- -0.55024 -0.46154 -0.41594 -0.40853 -0.36819 Alpha occ. eigenvalues -- -0.34222 -0.24979 Alpha virt. eigenvalues -- 0.02829 0.11376 0.13536 0.15053 0.17565 Alpha virt. eigenvalues -- 0.18032 0.19321 0.28666 0.37765 0.49918 Alpha virt. eigenvalues -- 0.52900 0.53534 0.60961 0.63545 0.65819 Alpha virt. eigenvalues -- 0.67897 0.73388 0.77886 0.85933 0.87533 Alpha virt. eigenvalues -- 0.89415 0.91118 0.94560 0.96473 1.12249 Alpha virt. eigenvalues -- 1.22525 1.33547 1.40117 1.52795 1.72309 Alpha virt. eigenvalues -- 1.77483 1.88327 1.96969 2.03245 2.08035 Alpha virt. eigenvalues -- 2.21392 2.31045 2.32217 2.44271 2.48950 Alpha virt. eigenvalues -- 2.76479 2.85696 4.10559 4.20471 4.39324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986480 0.368746 0.367634 0.701633 -0.045576 -0.040328 2 H 0.368746 0.576974 -0.044221 -0.034754 0.006185 -0.012493 3 H 0.367634 -0.044221 0.570524 -0.026815 -0.008824 0.005569 4 C 0.701633 -0.034754 -0.026815 4.734671 0.371049 0.391712 5 H -0.045576 0.006185 -0.008824 0.371049 0.607042 -0.058233 6 C -0.040328 -0.012493 0.005569 0.391712 -0.058233 5.088135 7 H 0.000031 0.000167 -0.000179 -0.031103 -0.000848 0.368120 8 H 0.000019 0.000167 -0.000179 -0.031106 -0.000845 0.368122 9 H -0.006011 0.006882 0.000010 -0.034251 0.004782 0.373647 7 8 9 1 C 0.000031 0.000019 -0.006011 2 H 0.000167 0.000167 0.006882 3 H -0.000179 -0.000179 0.000010 4 C -0.031103 -0.031106 -0.034251 5 H -0.000848 -0.000845 0.004782 6 C 0.368120 0.368122 0.373647 7 H 0.572707 -0.035933 -0.028609 8 H -0.035933 0.572712 -0.028611 9 H -0.028609 -0.028611 0.559643 Mulliken atomic charges: 1 1 C -0.332628 2 H 0.132346 3 H 0.136481 4 C -0.041037 5 H 0.125270 6 C -0.484250 7 H 0.155645 8 H 0.155655 9 H 0.152518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063802 2 H 0.000000 3 H 0.000000 4 C 0.084233 5 H 0.000000 6 C -0.020431 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 197.0993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3444 Y= -0.0860 Z= 0.0008 Tot= 0.3550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9106 YY= -18.7124 ZZ= -21.2954 XY= 0.1260 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7289 YY= 0.9271 ZZ= -1.6560 XY= 0.1260 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8161 YYY= 0.2528 ZZZ= 0.0021 XYY= 0.5330 XXY= -0.7243 XXZ= 0.0019 XZZ= -2.2120 YZZ= -0.2409 YYZ= 0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5577 YYYY= -50.3280 ZZZZ= -28.6746 XXXY= -0.7963 XXXZ= 0.0063 YYYX= 0.1075 YYYZ= -0.0013 ZZZX= -0.0005 ZZZY= -0.0001 XXYY= -39.7157 XXZZ= -35.9927 YYZZ= -14.5533 XXYZ= 0.0009 YYXZ= 0.0015 ZZXY= 0.5151 N-N= 7.058270421735D+01 E-N=-4.133158925051D+02 KE= 1.166851469600D+02 1\1\GINC-INTELLIMAC4\FOpt\RB3LYP\6-31G(d)\C3H6\AURELIE\27-Feb-2009\0\\ # opt freq b3lyp/6-31g(d) geom=connectivity\\opt+freq propene DFT 6-31 G *\\0,1\C,-5.375470253,-0.3241607881,-0.0722454553\H,-5.1785139629,-1 .3908766427,-0.1620604497\H,-6.2517277618,0.0529453125,-0.5927959807\C ,-4.582056806,0.4761769025,0.6403197265\H,-4.8223680733,1.5388284828,0 .7003156128\C,-3.3557645698,0.0373749783,1.3884645293\H,-2.4616635083, 0.5649169193,1.0295807157\H,-3.4428607234,0.2622908487,2.4600916031\H, -3.1826900131,-1.0385371908,1.2796683954\\Version=IA32M-G03RevE.01\Sta te=1-A\HF=-117.9075562\RMSD=8.693e-09\RMSF=2.065e-05\Thermal=0.\Dipole =0.1024397,0.0494747,0.0810374\PG=C01 [X(C3H6)]\\@ A leading authority is anyone who has guessed right more than once. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 39.3 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 27 16:25:22 2009. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ---------------------------- opt+freq propene DFT 6-31G * ---------------------------- Redundant internal coordinates taken from checkpoint file: aurelie_opt+freq_dft631gd_propene.chk Charge = 0 Multiplicity = 1 C,0,-5.375470253,-0.3241607881,-0.0722454553 H,0,-5.1785139629,-1.3908766427,-0.1620604497 H,0,-6.2517277618,0.0529453125,-0.5927959807 C,0,-4.582056806,0.4761769025,0.6403197265 H,0,-4.8223680733,1.5388284828,0.7003156128 C,0,-3.3557645698,0.0373749783,1.3884645293 H,0,-2.4616635083,0.5649169193,1.0295807157 H,0,-3.4428607234,0.2622908487,2.4600916031 H,0,-3.1826900131,-1.0385371908,1.2796683954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.502 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0984 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0952 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.5163 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.6469 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8368 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.8757 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2157 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 115.9086 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 111.1934 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 111.1851 calculate D2E/DX2 analytically ! ! A9 A(4,6,9) 111.503 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 106.5562 calculate D2E/DX2 analytically ! ! A11 A(7,6,9) 108.1036 calculate D2E/DX2 analytically ! ! A12 A(8,6,9) 108.096 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9631 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0047 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9673 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 120.7595 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -120.6819 calculate D2E/DX2 analytically ! ! D7 D(1,4,6,9) 0.0311 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,7) -59.2769 calculate D2E/DX2 analytically ! ! D9 D(5,4,6,8) 59.2818 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,9) 179.9948 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.375470 -0.324161 -0.072245 2 1 0 -5.178514 -1.390877 -0.162060 3 1 0 -6.251728 0.052945 -0.592796 4 6 0 -4.582057 0.476177 0.640320 5 1 0 -4.822368 1.538828 0.700316 6 6 0 -3.355765 0.037375 1.388465 7 1 0 -2.461664 0.564917 1.029581 8 1 0 -3.442861 0.262291 2.460092 9 1 0 -3.182690 -1.038537 1.279668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088458 0.000000 3 H 1.086742 1.849849 0.000000 4 C 1.333340 2.117891 2.118372 0.000000 5 H 2.091292 3.074688 2.433733 1.091136 0.000000 6 C 2.518649 2.786834 3.508880 1.502019 2.208809 7 H 3.239560 3.553367 4.154372 2.157653 2.574849 8 H 3.239080 3.552624 4.153755 2.157565 2.574762 9 H 2.673255 2.487175 3.757186 2.159017 3.109181 6 7 8 9 6 C 0.000000 7 H 1.098415 0.000000 8 H 1.098434 1.760878 0.000000 9 H 1.095161 1.775806 1.775737 0.000000 Stoichiometry C3H6 Framework group C1[X(C3H6)] Deg. of freedom 21 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283017 0.220426 -0.000060 2 1 0 1.305444 1.308653 0.000126 3 1 0 2.245239 -0.284685 0.000345 4 6 0 0.133775 -0.455618 -0.000142 5 1 0 0.164062 -1.546334 0.000286 6 6 0 -1.234975 0.162915 0.000013 7 1 0 -1.812558 -0.150704 -0.880076 8 1 0 -1.811896 -0.150024 0.880802 9 1 0 -1.181189 1.256755 -0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7720469 9.2464777 8.1072629 Standard basis: 6-31G(d) (6D, 7F) There are 57 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. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5827042174 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 57 RedAO= T NBF= 57 NBsUse= 57 1.00D-06 NBFU= 57 Initial guess read from the checkpoint file: aurelie_opt+freq_dft631gd_propene.chk Initial guess orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 3160895. SCF Done: E(RB+HF-LYP) = -117.907556164 A.U. after 1 cycles Convg = 0.2728D-08 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 2187499. There are 30 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 26 vectors were produced by pass 4. 6 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.64D-15 Conv= 1.00D-12. Inverted reduced A of dimension 142 with in-core refinement. Isotropic polarizability for W= 0.000000 31.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18719 -10.18051 -10.17307 -0.77958 -0.68039 Alpha occ. eigenvalues -- -0.55024 -0.46154 -0.41594 -0.40853 -0.36819 Alpha occ. eigenvalues -- -0.34222 -0.24979 Alpha virt. eigenvalues -- 0.02829 0.11376 0.13536 0.15053 0.17565 Alpha virt. eigenvalues -- 0.18032 0.19321 0.28666 0.37765 0.49918 Alpha virt. eigenvalues -- 0.52900 0.53534 0.60961 0.63545 0.65819 Alpha virt. eigenvalues -- 0.67897 0.73388 0.77886 0.85933 0.87533 Alpha virt. eigenvalues -- 0.89415 0.91118 0.94560 0.96473 1.12249 Alpha virt. eigenvalues -- 1.22525 1.33547 1.40117 1.52795 1.72309 Alpha virt. eigenvalues -- 1.77483 1.88327 1.96969 2.03245 2.08035 Alpha virt. eigenvalues -- 2.21392 2.31045 2.32217 2.44271 2.48950 Alpha virt. eigenvalues -- 2.76479 2.85696 4.10559 4.20471 4.39324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.986480 0.368746 0.367634 0.701633 -0.045576 -0.040328 2 H 0.368746 0.576974 -0.044221 -0.034754 0.006185 -0.012493 3 H 0.367634 -0.044221 0.570524 -0.026815 -0.008824 0.005569 4 C 0.701633 -0.034754 -0.026815 4.734671 0.371049 0.391712 5 H -0.045576 0.006185 -0.008824 0.371049 0.607041 -0.058233 6 C -0.040328 -0.012493 0.005569 0.391712 -0.058233 5.088135 7 H 0.000031 0.000167 -0.000179 -0.031103 -0.000848 0.368120 8 H 0.000019 0.000167 -0.000179 -0.031106 -0.000845 0.368122 9 H -0.006011 0.006882 0.000010 -0.034251 0.004782 0.373647 7 8 9 1 C 0.000031 0.000019 -0.006011 2 H 0.000167 0.000167 0.006882 3 H -0.000179 -0.000179 0.000010 4 C -0.031103 -0.031106 -0.034251 5 H -0.000848 -0.000845 0.004782 6 C 0.368120 0.368122 0.373647 7 H 0.572707 -0.035933 -0.028609 8 H -0.035933 0.572711 -0.028611 9 H -0.028609 -0.028611 0.559643 Mulliken atomic charges: 1 1 C -0.332628 2 H 0.132346 3 H 0.136481 4 C -0.041037 5 H 0.125270 6 C -0.484250 7 H 0.155645 8 H 0.155655 9 H 0.152518 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.063802 2 H 0.000000 3 H 0.000000 4 C 0.084233 5 H 0.000000 6 C -0.020431 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.105648 2 H 0.015615 3 H 0.018573 4 C 0.087451 5 H -0.015440 6 C 0.066906 7 H -0.025053 8 H -0.025076 9 H -0.017328 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.071460 2 H 0.000000 3 H 0.000000 4 C 0.072011 5 H 0.000000 6 C -0.000551 7 H 0.000000 8 H 0.000000 9 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 197.0993 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3444 Y= -0.0860 Z= 0.0008 Tot= 0.3550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9106 YY= -18.7124 ZZ= -21.2954 XY= 0.1260 XZ= 0.0009 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7289 YY= 0.9271 ZZ= -1.6560 XY= 0.1260 XZ= 0.0009 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8161 YYY= 0.2528 ZZZ= 0.0021 XYY= 0.5330 XXY= -0.7243 XXZ= 0.0019 XZZ= -2.2120 YZZ= -0.2409 YYZ= 0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.5576 YYYY= -50.3280 ZZZZ= -28.6746 XXXY= -0.7963 XXXZ= 0.0063 YYYX= 0.1075 YYYZ= -0.0013 ZZZX= -0.0005 ZZZY= -0.0001 XXYY= -39.7157 XXZZ= -35.9927 YYZZ= -14.5533 XXYZ= 0.0009 YYXZ= 0.0015 ZZXY= 0.5151 N-N= 7.058270421735D+01 E-N=-4.133158943194D+02 KE= 1.166851475919D+02 Exact polarizability: 43.377 4.103 31.922 0.001 -0.001 18.946 Approx polarizability: 59.371 10.253 44.306 0.002 -0.001 25.182 Full mass-weighted force constant matrix: Low frequencies --- -19.2519 -15.4176 0.0005 0.0008 0.0008 14.4464 Low frequencies --- 210.1472 423.9386 588.5762 Diagonal vibrational polarizability: 0.5005512 0.3396883 2.6408095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 210.1321 423.9379 588.5755 Red. masses -- 1.1618 1.9623 1.2005 Frc consts -- 0.0302 0.2078 0.2450 IR Inten -- 0.4502 0.9576 9.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 -0.15 0.06 0.00 0.00 0.00 0.03 2 1 0.00 0.00 0.23 -0.55 0.07 0.00 0.00 0.00 -0.43 3 1 0.00 0.00 0.05 0.03 0.41 0.00 0.00 0.00 0.65 4 6 0.00 0.00 -0.10 0.01 -0.19 0.00 0.00 0.00 -0.13 5 1 0.00 0.00 -0.24 0.04 -0.19 0.00 0.00 0.00 0.37 6 6 0.00 0.00 0.01 0.14 0.06 0.00 0.00 0.00 0.01 7 1 -0.26 -0.39 0.33 0.03 0.27 -0.01 -0.25 0.15 0.12 8 1 0.26 0.39 0.32 0.03 0.27 0.01 0.25 -0.15 0.12 9 1 0.00 0.00 -0.47 0.50 0.04 0.00 0.00 0.00 0.23 4 5 6 A A A Frequencies -- 932.9327 936.1592 955.5712 Red. masses -- 2.4260 1.3401 1.1542 Frc consts -- 1.2441 0.6920 0.6210 IR Inten -- 1.7651 38.3807 4.2017 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 0.00 0.00 0.00 0.17 -0.01 0.07 0.00 2 1 -0.29 -0.01 0.00 0.00 0.00 -0.67 0.43 0.06 0.00 3 1 0.45 0.48 0.00 0.00 0.00 -0.72 -0.20 -0.30 0.00 4 6 0.12 -0.11 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00 5 1 0.10 -0.12 0.00 0.00 0.00 0.03 0.41 0.00 0.00 6 6 -0.26 0.06 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00 7 1 -0.33 0.23 -0.01 -0.03 0.01 0.01 -0.19 0.29 -0.04 8 1 -0.33 0.23 0.01 0.04 -0.01 0.01 -0.19 0.29 0.04 9 1 -0.10 0.06 0.00 0.00 0.00 0.02 0.48 -0.09 0.00 7 8 9 A A A Frequencies -- 1035.0423 1081.7294 1203.2017 Red. masses -- 1.0482 1.5232 1.8071 Frc consts -- 0.6616 1.0502 1.5414 IR Inten -- 10.4491 0.4811 0.3395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00 2 1 0.00 0.00 0.50 0.00 0.00 -0.01 -0.35 -0.05 0.00 3 1 0.00 0.00 -0.38 0.00 0.00 -0.08 0.26 0.30 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.15 -0.09 0.17 0.00 5 1 0.00 0.00 0.73 0.00 0.00 -0.35 -0.36 0.16 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.15 0.02 -0.15 0.00 7 1 -0.17 0.08 0.04 -0.56 0.16 0.17 -0.04 0.20 -0.08 8 1 0.17 -0.08 0.04 0.56 -0.16 0.17 -0.04 0.20 0.08 9 1 0.00 0.00 0.05 0.00 0.00 0.31 0.59 -0.18 0.00 10 11 12 A A A Frequencies -- 1338.0666 1435.0018 1473.3451 Red. masses -- 1.2467 1.2041 1.2237 Frc consts -- 1.3151 1.4609 1.5651 IR Inten -- 0.3265 0.8232 0.7783 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.11 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 2 1 0.43 0.11 0.00 -0.25 -0.01 0.00 0.54 -0.03 0.00 3 1 0.01 0.03 0.00 -0.12 -0.21 0.00 0.32 0.56 0.00 4 6 0.00 -0.09 0.00 0.03 0.03 0.00 -0.11 -0.01 0.00 5 1 -0.87 -0.12 0.00 -0.07 0.03 0.00 0.26 0.00 0.00 6 6 0.00 -0.03 0.00 0.11 -0.06 0.00 0.08 0.01 0.00 7 1 -0.06 0.04 0.01 -0.41 0.31 0.19 -0.23 -0.07 0.21 8 1 -0.06 0.04 -0.01 -0.41 0.31 -0.19 -0.23 -0.07 -0.21 9 1 0.03 -0.03 0.00 -0.51 -0.02 0.00 -0.09 0.01 0.00 13 14 15 A A A Frequencies -- 1509.5483 1523.9453 1738.3356 Red. masses -- 1.0453 1.0538 4.3460 Frc consts -- 1.4035 1.4419 7.7376 IR Inten -- 6.0981 10.0119 9.7790 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.02 0.00 0.32 0.17 0.00 2 1 0.00 0.00 -0.01 -0.21 0.02 0.00 -0.43 0.23 0.00 3 1 0.00 0.00 0.00 -0.09 -0.20 0.00 0.04 -0.44 0.00 4 6 0.00 0.00 0.02 0.01 0.01 0.00 -0.38 -0.15 0.00 5 1 0.00 0.00 -0.04 -0.06 0.01 0.00 0.37 -0.17 0.00 6 6 0.00 0.00 0.06 0.00 0.05 0.00 0.06 0.00 0.00 7 1 -0.13 0.47 -0.05 -0.31 -0.38 0.34 0.16 0.01 -0.07 8 1 0.13 -0.47 -0.05 -0.31 -0.38 -0.34 0.16 0.01 0.07 9 1 0.00 0.00 -0.72 0.43 0.01 0.00 -0.19 0.01 0.00 16 17 18 A A A Frequencies -- 3032.6658 3079.3827 3117.0545 Red. masses -- 1.0374 1.1000 1.0986 Frc consts -- 5.6212 6.1455 6.2892 IR Inten -- 27.1624 27.0718 10.3221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 3 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 5 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.30 0.00 6 6 -0.05 0.00 0.00 0.00 0.00 0.09 0.03 0.08 0.00 7 1 0.32 0.18 0.52 -0.37 -0.21 -0.56 -0.14 -0.07 -0.23 8 1 0.32 0.18 -0.52 0.37 0.21 -0.56 -0.14 -0.06 0.23 9 1 -0.03 -0.42 0.00 0.00 0.00 0.02 -0.05 -0.86 0.00 19 20 21 A A A Frequencies -- 3145.4340 3156.9874 3235.0793 Red. masses -- 1.0807 1.0708 1.1155 Frc consts -- 6.2999 6.2881 6.8781 IR Inten -- 38.2520 3.8762 23.7780 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 -0.05 0.00 -0.06 0.08 0.00 2 1 0.00 0.24 0.00 0.01 0.76 0.00 -0.02 -0.60 0.00 3 1 0.28 -0.15 0.00 0.46 -0.26 0.00 0.70 -0.36 0.00 4 6 0.00 -0.07 0.00 0.01 0.03 0.00 0.00 0.01 0.00 5 1 -0.03 0.86 0.00 0.01 -0.36 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.02 0.08 -0.02 -0.01 -0.03 0.00 0.00 0.00 8 1 0.05 0.02 -0.08 -0.02 -0.01 0.03 0.00 0.00 0.00 9 1 0.01 0.26 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 38.58589 195.18148 222.60795 X 1.00000 -0.00306 0.00001 Y 0.00306 1.00000 -0.00004 Z -0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.24470 0.44376 0.38909 Rotational constants (GHZ): 46.77205 9.24648 8.10726 Zero-point vibrational energy 210256.4 (Joules/Mol) 50.25249 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 302.33 609.95 846.83 1342.28 1346.92 (Kelvin) 1374.85 1489.19 1556.37 1731.14 1925.18 2064.65 2119.81 2171.90 2192.61 2501.07 4363.32 4430.54 4484.74 4525.57 4542.20 4654.55 Zero-point correction= 0.080082 (Hartree/Particle) Thermal correction to Energy= 0.084160 Thermal correction to Enthalpy= 0.085104 Thermal correction to Gibbs Free Energy= 0.055079 Sum of electronic and zero-point Energies= -117.827474 Sum of electronic and thermal Energies= -117.823397 Sum of electronic and thermal Enthalpies= -117.822452 Sum of electronic and thermal Free Energies= -117.852477 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.811 12.918 63.192 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.043 Vibrational 51.033 6.957 4.013 Vibration 1 0.642 1.825 2.043 Vibration 2 0.786 1.418 0.879 Vibration 3 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.462883D-25 -25.334529 -58.334908 Total V=0 0.316782D+12 11.500760 26.481478 Vib (Bot) 0.294689D-36 -36.530636 -84.114898 Vib (Bot) 1 0.945147D+00 -0.024501 -0.056415 Vib (Bot) 2 0.412937D+00 -0.384116 -0.884460 Vib (Bot) 3 0.256673D+00 -0.590620 -1.359952 Vib (V=0) 0.201675D+01 0.304653 0.701489 Vib (V=0) 1 0.156925D+01 0.195693 0.450600 Vib (V=0) 2 0.114847D+01 0.060121 0.138433 Vib (V=0) 3 0.106203D+01 0.026138 0.060185 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.146572D+05 4.166050 9.592685 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004519 0.000036250 0.000034445 2 1 0.000009797 -0.000008286 -0.000016496 3 1 -0.000003386 0.000001204 -0.000016785 4 6 -0.000030222 -0.000046348 0.000014235 5 1 0.000007808 0.000023390 -0.000015388 6 6 -0.000037446 0.000011096 -0.000015255 7 1 0.000029624 0.000004323 -0.000002356 8 1 0.000011835 0.000003844 0.000019890 9 1 0.000016509 -0.000025474 -0.000002290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046348 RMS 0.000020636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027489 RMS 0.000013634 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00247 0.01909 0.03217 0.03907 0.05935 Eigenvalues --- 0.06035 0.10809 0.11301 0.12208 0.12695 Eigenvalues --- 0.14686 0.14774 0.18481 0.31854 0.33028 Eigenvalues --- 0.33827 0.34677 0.35183 0.35889 0.36394 Eigenvalues --- 0.643941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 57.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028981 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05689 0.00001 0.00000 0.00004 0.00004 2.05693 R2 2.05365 0.00001 0.00000 0.00003 0.00003 2.05367 R3 2.51965 -0.00002 0.00000 -0.00003 -0.00003 2.51961 R4 2.06195 0.00002 0.00000 0.00006 0.00006 2.06201 R5 2.83840 0.00002 0.00000 0.00001 0.00001 2.83842 R6 2.07570 0.00003 0.00000 0.00009 0.00009 2.07580 R7 2.07574 0.00002 0.00000 0.00006 0.00006 2.07580 R8 2.06956 0.00003 0.00000 0.00008 0.00008 2.06963 A1 2.03359 -0.00001 0.00000 -0.00006 -0.00006 2.03353 A2 2.12314 0.00000 0.00000 -0.00002 -0.00002 2.12311 A3 2.12645 0.00001 0.00000 0.00009 0.00008 2.12654 A4 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A5 2.18543 0.00001 0.00000 0.00007 0.00007 2.18550 A6 2.02299 -0.00001 0.00000 -0.00004 -0.00004 2.02294 A7 1.94069 0.00001 0.00000 -0.00001 -0.00001 1.94069 A8 1.94055 0.00001 0.00000 0.00014 0.00014 1.94069 A9 1.94609 0.00001 0.00000 0.00011 0.00011 1.94621 A10 1.85976 -0.00001 0.00000 -0.00012 -0.00012 1.85964 A11 1.88676 -0.00001 0.00000 -0.00014 -0.00014 1.88662 A12 1.88663 -0.00001 0.00000 -0.00001 -0.00001 1.88662 D1 -3.14095 -0.00002 0.00000 -0.00064 -0.00064 -3.14159 D2 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 D3 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D4 3.14102 0.00002 0.00000 0.00057 0.00057 3.14159 D5 2.10765 -0.00001 0.00000 -0.00064 -0.00064 2.10701 D6 -2.10630 -0.00001 0.00000 -0.00070 -0.00070 -2.10700 D7 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00001 D8 -1.03458 0.00001 0.00000 -0.00001 -0.00001 -1.03459 D9 1.03466 0.00000 0.00000 -0.00007 -0.00007 1.03460 D10 3.14150 0.00001 0.00000 0.00010 0.00010 -3.14159 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.886490D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3333 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0911 -DE/DX = 0.0 ! ! R5 R(4,6) 1.502 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0984 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0984 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0952 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.5163 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.6469 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8368 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8757 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2157 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.9086 -DE/DX = 0.0 ! ! A7 A(4,6,7) 111.1934 -DE/DX = 0.0 ! ! A8 A(4,6,8) 111.1851 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.503 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5562 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.1036 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.096 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9631 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0047 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9673 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 120.7595 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -120.6819 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0311 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -59.2769 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 59.2818 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 27 16:27:53 2009.