Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379194/Gau-3676.inp" -scrdir="/scratch/webmo-13362/379194/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3677. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=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=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C3H6 propene Cs --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.54 B2 1.309 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 120. A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 0. D3 180. D4 180. D5 -60. D6 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,5) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 180.0 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.133627 0.000000 2.194500 4 1 0 1.133627 0.000000 3.284500 5 1 0 2.077595 0.000000 1.649500 6 1 0 -0.943968 0.000000 2.085000 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 H 3.474630 2.080479 1.090000 0.000000 5 H 2.652782 2.080479 1.090000 1.887935 0.000000 6 H 2.288733 1.090000 2.080479 2.399000 3.052786 7 H 1.090000 2.163046 3.348684 4.240030 3.700556 8 H 1.090000 2.163046 2.778259 3.805641 2.699800 9 H 1.090000 2.163046 2.778259 3.805641 2.699800 6 7 8 9 6 H 0.000000 7 H 2.449763 0.000000 8 H 2.985227 1.779963 0.000000 9 H 2.985227 1.779963 1.779963 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.115981 -0.539769 0.000000 2 6 0 0.000000 0.521450 0.000000 3 6 0 -1.255478 0.150971 0.000000 4 1 0 -2.045361 0.902094 0.000000 5 1 0 -1.511029 -0.908649 0.000000 6 1 0 0.255550 1.581070 0.000000 7 1 0 2.087440 -0.045435 0.000000 8 1 0 1.025192 -1.162498 0.889981 9 1 0 1.025192 -1.162498 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 43.6420225 9.6327294 8.3050763 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.9021112234 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.31D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=2277999. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.901302374 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0099 ********************************************************************** 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 -- -10.18265 -10.17778 -10.16786 -0.78022 -0.67739 Alpha occ. eigenvalues -- -0.54609 -0.46128 -0.41345 -0.41135 -0.36648 Alpha occ. eigenvalues -- -0.33728 -0.25157 Alpha virt. eigenvalues -- 0.02722 0.11229 0.13010 0.15112 0.18385 Alpha virt. eigenvalues -- 0.19278 0.19933 0.28234 0.34456 0.49510 Alpha virt. eigenvalues -- 0.54635 0.54731 0.58018 0.61236 0.67782 Alpha virt. eigenvalues -- 0.68941 0.75955 0.77936 0.86090 0.88496 Alpha virt. eigenvalues -- 0.88763 0.92257 0.93945 0.96827 1.13311 Alpha virt. eigenvalues -- 1.27747 1.28445 1.43050 1.48760 1.70973 Alpha virt. eigenvalues -- 1.79951 1.85886 1.95957 2.12411 2.15669 Alpha virt. eigenvalues -- 2.20718 2.23201 2.26436 2.47572 2.52944 Alpha virt. eigenvalues -- 2.77768 2.82296 4.11707 4.18544 4.39200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092755 0.375269 -0.049918 0.005880 -0.012570 -0.051606 2 C 0.375269 4.778915 0.701422 -0.028223 -0.044203 0.374120 3 C -0.049918 0.701422 4.980590 0.366302 0.374884 -0.044561 4 H 0.005880 -0.028223 0.366302 0.573356 -0.040430 -0.008955 5 H -0.012570 -0.044203 0.374884 -0.040430 0.579967 0.006408 6 H -0.051606 0.374120 -0.044561 -0.008955 0.006408 0.592198 7 H 0.370071 -0.026693 0.004422 -0.000230 0.000224 -0.003874 8 H 0.377106 -0.031685 -0.007933 -0.000077 0.002620 0.003311 9 H 0.377106 -0.031685 -0.007933 -0.000077 0.002620 0.003311 7 8 9 1 C 0.370071 0.377106 0.377106 2 C -0.026693 -0.031685 -0.031685 3 C 0.004422 -0.007933 -0.007933 4 H -0.000230 -0.000077 -0.000077 5 H 0.000224 0.002620 0.002620 6 H -0.003874 0.003311 0.003311 7 H 0.564881 -0.028308 -0.028308 8 H -0.028308 0.548952 -0.028091 9 H -0.028308 -0.028091 0.548952 Mulliken charges: 1 1 C -0.484093 2 C -0.067237 3 C -0.317274 4 H 0.132452 5 H 0.130480 6 H 0.129648 7 H 0.147814 8 H 0.164105 9 H 0.164105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008069 2 C 0.062411 3 C -0.054342 Electronic spatial extent (au): = 193.3524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2867 Y= -0.0647 Z= 0.0000 Tot= 0.2939 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2796 YY= -18.5698 ZZ= -21.1262 XY= 0.1981 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3790 YY= 1.0887 ZZ= -1.4677 XY= 0.1981 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6958 YYY= 1.0359 ZZZ= 0.0000 XYY= -0.7394 XXY= 1.2603 XXZ= 0.0000 XZZ= 1.4984 YZZ= -1.3308 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -163.3163 YYYY= -65.5094 ZZZZ= -28.2973 XXXY= 18.0102 XXXZ= 0.0000 YYYX= 18.6006 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.6506 XXZZ= -34.4167 YYZZ= -15.6768 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7745 N-N= 7.090211122342D+01 E-N=-4.140459788300D+02 KE= 1.167485643336D+02 Symmetry A' KE= 1.126519416335D+02 Symmetry A" KE= 4.096622700066D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010826551 0.000000000 0.022337935 2 6 -0.014993118 0.000000000 -0.028873007 3 6 0.017907069 0.000000000 0.020775322 4 1 0.006451812 0.000000000 -0.001857250 5 1 0.001790288 0.000000000 0.005646900 6 1 -0.000876395 0.000000000 -0.003468924 7 1 -0.000723097 0.000000000 -0.006078517 8 1 0.000634996 0.001582377 -0.004241230 9 1 0.000634996 -0.001582377 -0.004241230 ------------------------------------------------------------------- Cartesian Forces: Max 0.028873007 RMS 0.009811463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034929480 RMS 0.007953523 Search for a local minimum. Step number 1 out of a maximum of 40 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 0.01459 0.03293 0.03293 0.07243 Eigenvalues --- 0.07243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.64754 RFO step: Lambda=-5.17438894D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05331410 RMS(Int)= 0.00090402 Iteration 2 RMS(Cart)= 0.00098330 RMS(Int)= 0.00016557 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00016557 ClnCor: largest displacement from symmetrization is 4.69D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00778 0.00000 -0.02679 -0.02679 2.88339 R2 2.05980 0.00271 0.00000 0.00767 0.00767 2.06747 R3 2.05980 0.00300 0.00000 0.00850 0.00850 2.06831 R4 2.05980 0.00300 0.00000 0.00850 0.00850 2.06831 R5 2.47365 0.03493 0.00000 0.05351 0.05351 2.52717 R6 2.05980 -0.00098 0.00000 -0.00276 -0.00276 2.05704 R7 2.05980 -0.00186 0.00000 -0.00526 -0.00526 2.05454 R8 2.05980 -0.00127 0.00000 -0.00360 -0.00360 2.05620 A1 1.91063 0.00666 0.00000 0.04147 0.04102 1.95165 A2 1.91063 0.00303 0.00000 0.01780 0.01751 1.92814 A3 1.91063 0.00303 0.00000 0.01780 0.01751 1.92814 A4 1.91063 -0.00464 0.00000 -0.02698 -0.02741 1.88323 A5 1.91063 -0.00464 0.00000 -0.02698 -0.02741 1.88323 A6 1.91063 -0.00345 0.00000 -0.02312 -0.02325 1.88738 A7 2.09440 0.01496 0.00000 0.06644 0.06644 2.16084 A8 2.09440 -0.01102 0.00000 -0.05468 -0.05468 2.03972 A9 2.09440 -0.00394 0.00000 -0.01176 -0.01176 2.08263 A10 2.09440 0.00489 0.00000 0.02960 0.02960 2.12400 A11 2.09440 0.00351 0.00000 0.02127 0.02127 2.11566 A12 2.09440 -0.00840 0.00000 -0.05087 -0.05087 2.04352 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00025 0.00000 0.00326 0.00338 -1.04382 D4 2.09440 0.00025 0.00000 0.00326 0.00338 2.09777 D5 1.04720 -0.00025 0.00000 -0.00326 -0.00338 1.04382 D6 -2.09440 -0.00025 0.00000 -0.00326 -0.00338 -2.09777 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.034929 0.000450 NO RMS Force 0.007954 0.000300 NO Maximum Displacement 0.170944 0.001800 NO RMS Displacement 0.053243 0.001200 NO Predicted change in Energy=-2.638291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 0.000000 -0.003952 2 6 0 0.022317 0.000000 1.521124 3 6 0 1.156276 0.000000 2.230036 4 1 0 1.150280 0.000000 3.317237 5 1 0 2.127757 0.000000 1.739960 6 1 0 -0.932838 0.000000 2.043230 7 1 0 -1.053372 0.000000 -0.378621 8 1 0 0.477966 0.886250 -0.402757 9 1 0 0.477966 -0.886250 -0.402757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525825 0.000000 3 C 2.527297 1.337318 0.000000 4 H 3.523164 2.120925 1.087217 0.000000 5 H 2.770851 2.116782 1.088095 1.855604 0.000000 6 H 2.239258 1.088539 2.097450 2.441818 3.075584 7 H 1.094057 2.183149 3.418719 4.302958 3.822037 8 H 1.094500 2.166650 2.859570 3.882757 2.845783 9 H 1.094500 2.166650 2.859570 3.882757 2.845783 6 7 8 9 6 H 0.000000 7 H 2.424849 0.000000 8 H 2.959503 1.769468 0.000000 9 H 2.959503 1.769468 1.772500 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.144290 -0.515928 0.000000 2 6 0 0.000000 0.493399 0.000000 3 6 0 -1.293076 0.152260 0.000000 4 1 0 -2.081391 0.900993 0.000000 5 1 0 -1.601009 -0.891352 0.000000 6 1 0 0.273412 1.547041 0.000000 7 1 0 2.121135 -0.023248 0.000000 8 1 0 1.090283 -1.155909 0.886250 9 1 0 1.090283 -1.155909 -0.886250 --------------------------------------------------------------------- Rotational constants (GHZ): 45.6152176 9.2045802 8.0451303 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2901664026 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 8.03D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/379194/Gau-3677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004622 Ang= -0.53 deg. 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2277999. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.904025953 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035052 0.000000000 0.009489273 2 6 0.004810394 0.000000000 -0.005029413 3 6 -0.006018923 0.000000000 -0.001884261 4 1 0.000588573 0.000000000 -0.000470822 5 1 0.000895902 0.000000000 0.000887928 6 1 -0.000399622 0.000000000 0.000660138 7 1 0.000019936 0.000000000 0.000204171 8 1 0.000569397 0.000242534 -0.001928507 9 1 0.000569397 -0.000242534 -0.001928507 ------------------------------------------------------------------- Cartesian Forces: Max 0.009489273 RMS 0.002655054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005838249 RMS 0.001687097 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.72D-03 DEPred=-2.64D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2082D-01 Trust test= 1.03D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01493 0.03293 0.03293 0.06868 Eigenvalues --- 0.07035 0.13989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16763 0.20466 0.27858 0.34636 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34903 Eigenvalues --- 0.74035 RFO step: Lambda=-3.34749767D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.07749. Iteration 1 RMS(Cart)= 0.01445337 RMS(Int)= 0.00015224 Iteration 2 RMS(Cart)= 0.00013660 RMS(Int)= 0.00003521 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003521 ClnCor: largest displacement from symmetrization is 4.84D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88339 -0.00584 -0.00208 -0.02170 -0.02378 2.85961 R2 2.06747 -0.00009 0.00059 -0.00037 0.00022 2.06769 R3 2.06831 0.00116 0.00066 0.00348 0.00414 2.07245 R4 2.06831 0.00116 0.00066 0.00348 0.00414 2.07245 R5 2.52717 -0.00462 0.00415 -0.00840 -0.00426 2.52291 R6 2.05704 0.00067 -0.00021 0.00210 0.00188 2.05892 R7 2.05454 -0.00047 -0.00041 -0.00140 -0.00181 2.05274 R8 2.05620 0.00040 -0.00028 0.00128 0.00101 2.05721 A1 1.95165 -0.00104 0.00318 -0.00800 -0.00484 1.94681 A2 1.92814 0.00201 0.00136 0.01362 0.01490 1.94304 A3 1.92814 0.00201 0.00136 0.01362 0.01490 1.94304 A4 1.88323 -0.00062 -0.00212 -0.00445 -0.00659 1.87664 A5 1.88323 -0.00062 -0.00212 -0.00445 -0.00659 1.87664 A6 1.88738 -0.00190 -0.00180 -0.01132 -0.01325 1.87413 A7 2.16084 0.00252 0.00515 0.01154 0.01669 2.17753 A8 2.03972 -0.00086 -0.00424 -0.00286 -0.00710 2.03262 A9 2.08263 -0.00166 -0.00091 -0.00868 -0.00959 2.07304 A10 2.12400 -0.00002 0.00229 -0.00041 0.00188 2.12588 A11 2.11566 0.00124 0.00165 0.00809 0.00973 2.12540 A12 2.04352 -0.00122 -0.00394 -0.00767 -0.01162 2.03191 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04382 -0.00011 0.00026 -0.00169 -0.00147 -1.04529 D4 2.09777 -0.00011 0.00026 -0.00169 -0.00147 2.09631 D5 1.04382 0.00011 -0.00026 0.00169 0.00147 1.04529 D6 -2.09777 0.00011 -0.00026 0.00169 0.00147 -2.09631 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005838 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.040192 0.001800 NO RMS Displacement 0.014457 0.001200 NO Predicted change in Energy=-1.781772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025757 0.000000 0.000752 2 6 0 0.031497 0.000000 1.512911 3 6 0 1.156291 0.000000 2.232104 4 1 0 1.141298 0.000000 3.318261 5 1 0 2.137812 0.000000 1.761229 6 1 0 -0.924835 0.000000 2.034943 7 1 0 -1.057961 0.000000 -0.362257 8 1 0 0.471268 0.883740 -0.417221 9 1 0 0.471268 -0.883740 -0.417221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513243 0.000000 3 C 2.525108 1.335066 0.000000 4 H 3.516800 2.119186 1.086261 0.000000 5 H 2.789321 2.120903 1.088627 1.848619 0.000000 6 H 2.224023 1.089535 2.090444 2.432244 3.074854 7 H 1.094176 2.168680 3.410810 4.287535 3.836947 8 H 1.096691 2.167903 2.875617 3.896635 2.881668 9 H 1.096691 2.167903 2.875617 3.896635 2.881668 6 7 8 9 6 H 0.000000 7 H 2.400894 0.000000 8 H 2.956892 1.767077 0.000000 9 H 2.956892 1.767077 1.767480 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.142906 -0.509158 0.000000 2 6 0 0.000000 0.482644 0.000000 3 6 0 -1.293782 0.153205 0.000000 4 1 0 -2.076353 0.906560 0.000000 5 1 0 -1.620966 -0.885091 0.000000 6 1 0 0.272625 1.537520 0.000000 7 1 0 2.113410 -0.003844 0.000000 8 1 0 1.108270 -1.157645 0.883740 9 1 0 1.108270 -1.157645 -0.883740 --------------------------------------------------------------------- Rotational constants (GHZ): 46.3263836 9.2050291 8.0650106 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4164542993 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.96D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/379194/Gau-3677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000829 Ang= -0.10 deg. 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2277999. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -117.904233825 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198924 0.000000000 0.001051007 2 6 0.001899568 0.000000000 0.000111891 3 6 -0.001990679 0.000000000 -0.001120501 4 1 -0.000132357 0.000000000 0.000272889 5 1 0.000234573 0.000000000 0.000025301 6 1 -0.000040472 0.000000000 0.000516990 7 1 -0.000034271 0.000000000 -0.000051749 8 1 0.000131281 -0.000113020 -0.000402915 9 1 0.000131281 0.000113020 -0.000402915 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990679 RMS 0.000632119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032723 RMS 0.000452331 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.08D-04 DEPred=-1.78D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 7.0772D-01 1.3477D-01 Trust test= 1.17D+00 RLast= 4.49D-02 DXMaxT set to 4.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01490 0.03293 0.03293 0.06833 Eigenvalues --- 0.06898 0.11923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16209 0.16687 0.20102 0.29115 0.34589 Eigenvalues --- 0.34813 0.34813 0.34813 0.34878 0.34998 Eigenvalues --- 0.72360 RFO step: Lambda=-1.11898412D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.17345. Iteration 1 RMS(Cart)= 0.00404303 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 ClnCor: largest displacement from symmetrization is 9.80D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85961 -0.00020 -0.00412 0.00241 -0.00171 2.85790 R2 2.06769 0.00005 0.00004 0.00025 0.00029 2.06798 R3 2.07245 0.00012 0.00072 -0.00010 0.00062 2.07307 R4 2.07245 0.00012 0.00072 -0.00010 0.00062 2.07307 R5 2.52291 -0.00203 -0.00074 -0.00221 -0.00294 2.51997 R6 2.05892 0.00028 0.00033 0.00061 0.00094 2.05986 R7 2.05274 0.00027 -0.00031 0.00110 0.00079 2.05353 R8 2.05721 0.00020 0.00017 0.00046 0.00064 2.05784 A1 1.94681 -0.00009 -0.00084 0.00096 0.00012 1.94693 A2 1.94304 0.00043 0.00258 0.00098 0.00355 1.94658 A3 1.94304 0.00043 0.00258 0.00098 0.00355 1.94658 A4 1.87664 -0.00016 -0.00114 -0.00032 -0.00146 1.87517 A5 1.87664 -0.00016 -0.00114 -0.00032 -0.00146 1.87517 A6 1.87413 -0.00051 -0.00230 -0.00248 -0.00480 1.86933 A7 2.17753 0.00058 0.00289 0.00153 0.00443 2.18195 A8 2.03262 0.00016 -0.00123 0.00195 0.00072 2.03333 A9 2.07304 -0.00074 -0.00166 -0.00348 -0.00514 2.06790 A10 2.12588 -0.00026 0.00033 -0.00169 -0.00137 2.12452 A11 2.12540 0.00026 0.00169 0.00069 0.00237 2.12777 A12 2.03191 0.00000 -0.00201 0.00101 -0.00101 2.03090 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04529 0.00003 -0.00025 0.00091 0.00065 -1.04464 D4 2.09631 0.00003 -0.00025 0.00091 0.00065 2.09696 D5 1.04529 -0.00003 0.00025 -0.00091 -0.00065 1.04464 D6 -2.09631 -0.00003 0.00025 -0.00091 -0.00065 -2.09696 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.009545 0.001800 NO RMS Displacement 0.004046 0.001200 NO Predicted change in Energy=-1.041555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026209 0.000000 0.000740 2 6 0 0.034293 0.000000 1.511866 3 6 0 1.156153 0.000000 2.232751 4 1 0 1.137221 0.000000 3.319265 5 1 0 2.140148 0.000000 1.766280 6 1 0 -0.920963 0.000000 2.036898 7 1 0 -1.059299 0.000000 -0.360198 8 1 0 0.469769 0.882443 -0.422051 9 1 0 0.469769 -0.882443 -0.422051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512336 0.000000 3 C 2.525837 1.333508 0.000000 4 H 3.516557 2.117343 1.086679 0.000000 5 H 2.794679 2.121168 1.088964 1.848683 0.000000 6 H 2.224077 1.090033 2.086328 2.424992 3.073050 7 H 1.094327 2.168079 3.410515 4.285224 3.841662 8 H 1.097020 2.169880 2.880590 3.901493 2.890962 9 H 1.097020 2.169880 2.880590 3.901493 2.890962 6 7 8 9 6 H 0.000000 7 H 2.401084 0.000000 8 H 2.959607 1.766517 0.000000 9 H 2.959607 1.766517 1.764887 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.142524 -0.510576 0.000000 2 6 0 0.000000 0.480283 0.000000 3 6 0 -1.293617 0.156558 0.000000 4 1 0 -2.072343 0.914488 0.000000 5 1 0 -1.627643 -0.879912 0.000000 6 1 0 0.271672 1.535918 0.000000 7 1 0 2.113068 -0.005012 0.000000 8 1 0 1.110905 -1.161535 0.882443 9 1 0 1.110905 -1.161535 -0.882443 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5042993 9.1961579 8.0623783 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4283639320 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.94D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/379194/Gau-3677.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000907 Ang= 0.10 deg. 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") Keep R1 ints in memory in symmetry-blocked form, NReq=2277999. 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. SCF Done: E(RB3LYP) = -117.904244351 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036907 0.000000000 -0.000053237 2 6 0.000065850 0.000000000 -0.000002833 3 6 0.000004610 0.000000000 -0.000150581 4 1 -0.000081077 0.000000000 0.000006749 5 1 0.000012643 0.000000000 0.000018909 6 1 -0.000014613 0.000000000 0.000026122 7 1 0.000007481 0.000000000 0.000062099 8 1 0.000021006 0.000002436 0.000046386 9 1 0.000021006 -0.000002436 0.000046386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150581 RMS 0.000042330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123584 RMS 0.000047311 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-1.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 7.0772D-01 3.3357D-02 Trust test= 1.01D+00 RLast= 1.11D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01486 0.03293 0.03293 0.06811 Eigenvalues --- 0.06847 0.12302 0.15855 0.16000 0.16000 Eigenvalues --- 0.16439 0.16466 0.19834 0.29365 0.34618 Eigenvalues --- 0.34797 0.34813 0.34813 0.34822 0.35035 Eigenvalues --- 0.69461 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.39886435D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01535 -0.01535 Iteration 1 RMS(Cart)= 0.00038493 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.97D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85790 -0.00010 -0.00003 -0.00032 -0.00035 2.85755 R2 2.06798 -0.00003 0.00000 -0.00007 -0.00007 2.06791 R3 2.07307 -0.00001 0.00001 -0.00002 -0.00002 2.07305 R4 2.07307 -0.00001 0.00001 -0.00002 -0.00002 2.07305 R5 2.51997 -0.00012 -0.00005 -0.00014 -0.00018 2.51978 R6 2.05986 0.00003 0.00001 0.00007 0.00008 2.05994 R7 2.05353 0.00001 0.00001 0.00002 0.00004 2.05356 R8 2.05784 0.00000 0.00001 0.00001 0.00002 2.05786 A1 1.94693 -0.00005 0.00000 -0.00026 -0.00026 1.94667 A2 1.94658 -0.00005 0.00005 -0.00034 -0.00028 1.94630 A3 1.94658 -0.00005 0.00005 -0.00034 -0.00028 1.94630 A4 1.87517 0.00006 -0.00002 0.00040 0.00038 1.87555 A5 1.87517 0.00006 -0.00002 0.00040 0.00038 1.87555 A6 1.86933 0.00004 -0.00007 0.00020 0.00012 1.86946 A7 2.18195 0.00000 0.00007 0.00002 0.00009 2.18204 A8 2.03333 0.00002 0.00001 0.00008 0.00009 2.03342 A9 2.06790 -0.00002 -0.00008 -0.00010 -0.00018 2.06772 A10 2.12452 -0.00012 -0.00002 -0.00076 -0.00078 2.12373 A11 2.12777 0.00008 0.00004 0.00052 0.00056 2.12833 A12 2.03090 0.00004 -0.00002 0.00024 0.00022 2.03112 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04464 0.00001 0.00001 0.00010 0.00011 -1.04452 D4 2.09696 0.00001 0.00001 0.00010 0.00011 2.09707 D5 1.04464 -0.00001 -0.00001 -0.00010 -0.00011 1.04452 D6 -2.09696 -0.00001 -0.00001 -0.00010 -0.00011 -2.09707 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001299 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-1.566652D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,8) 1.097 -DE/DX = 0.0 ! ! R4 R(1,9) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.09 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,5) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.551 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 111.531 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.531 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.4396 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 107.4396 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.1047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0168 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.5015 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.4817 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7257 -DE/DX = -0.0001 ! ! A11 A(2,3,5) 121.9123 -DE/DX = 0.0001 ! ! A12 A(4,3,5) 116.3619 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -59.8533 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 120.1467 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 59.8533 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -120.1467 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026209 0.000000 0.000740 2 6 0 0.034293 0.000000 1.511866 3 6 0 1.156153 0.000000 2.232751 4 1 0 1.137221 0.000000 3.319265 5 1 0 2.140148 0.000000 1.766280 6 1 0 -0.920963 0.000000 2.036898 7 1 0 -1.059299 0.000000 -0.360198 8 1 0 0.469769 0.882443 -0.422051 9 1 0 0.469769 -0.882443 -0.422051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512336 0.000000 3 C 2.525837 1.333508 0.000000 4 H 3.516557 2.117343 1.086679 0.000000 5 H 2.794679 2.121168 1.088964 1.848683 0.000000 6 H 2.224077 1.090033 2.086328 2.424992 3.073050 7 H 1.094327 2.168079 3.410515 4.285224 3.841662 8 H 1.097020 2.169880 2.880590 3.901493 2.890962 9 H 1.097020 2.169880 2.880590 3.901493 2.890962 6 7 8 9 6 H 0.000000 7 H 2.401084 0.000000 8 H 2.959607 1.766517 0.000000 9 H 2.959607 1.766517 1.764887 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.142524 -0.510576 0.000000 2 6 0 0.000000 0.480283 0.000000 3 6 0 -1.293617 0.156558 0.000000 4 1 0 -2.072343 0.914488 0.000000 5 1 0 -1.627643 -0.879912 0.000000 6 1 0 0.271672 1.535918 0.000000 7 1 0 2.113068 -0.005012 0.000000 8 1 0 1.110905 -1.161535 0.882443 9 1 0 1.110905 -1.161535 -0.882443 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5042993 9.1961579 8.0623783 ********************************************************************** 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 -- -10.18663 -10.17959 -10.17210 -0.77732 -0.67972 Alpha occ. eigenvalues -- -0.54941 -0.45946 -0.41661 -0.40803 -0.36744 Alpha occ. eigenvalues -- -0.33973 -0.24797 Alpha virt. eigenvalues -- 0.02126 0.10990 0.13220 0.15136 0.18465 Alpha virt. eigenvalues -- 0.19106 0.20096 0.28859 0.34948 0.49727 Alpha virt. eigenvalues -- 0.52745 0.54765 0.58746 0.61558 0.68152 Alpha virt. eigenvalues -- 0.68203 0.76135 0.78025 0.86121 0.87335 Alpha virt. eigenvalues -- 0.88926 0.91710 0.94322 0.96083 1.11831 Alpha virt. eigenvalues -- 1.22958 1.30202 1.42665 1.48759 1.70996 Alpha virt. eigenvalues -- 1.80080 1.88360 1.94007 2.11291 2.13207 Alpha virt. eigenvalues -- 2.18120 2.20760 2.27885 2.48491 2.51358 Alpha virt. eigenvalues -- 2.74807 2.85651 4.10640 4.19255 4.39843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095501 0.379758 -0.047030 0.005152 -0.009497 -0.057052 2 C 0.379758 4.766936 0.694292 -0.023726 -0.041527 0.374972 3 C -0.047030 0.694292 4.990982 0.366193 0.373848 -0.043502 4 H 0.005152 -0.023726 0.366193 0.568589 -0.044203 -0.008568 5 H -0.009497 -0.041527 0.373848 -0.044203 0.579298 0.006062 6 H -0.057052 0.374972 -0.043502 -0.008568 0.006062 0.597032 7 H 0.371518 -0.024166 0.003981 -0.000183 0.000071 -0.005466 8 H 0.373988 -0.031874 -0.006582 -0.000076 0.001991 0.003643 9 H 0.373988 -0.031874 -0.006582 -0.000076 0.001991 0.003643 7 8 9 1 C 0.371518 0.373988 0.373988 2 C -0.024166 -0.031874 -0.031874 3 C 0.003981 -0.006582 -0.006582 4 H -0.000183 -0.000076 -0.000076 5 H 0.000071 0.001991 0.001991 6 H -0.005466 0.003643 0.003643 7 H 0.565418 -0.030525 -0.030525 8 H -0.030525 0.555228 -0.029161 9 H -0.030525 -0.029161 0.555228 Mulliken charges: 1 1 C -0.486326 2 C -0.062790 3 C -0.325600 4 H 0.136897 5 H 0.131967 6 H 0.129238 7 H 0.149877 8 H 0.163368 9 H 0.163368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009712 2 C 0.066448 3 C -0.056736 Electronic spatial extent (au): = 197.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3283 Y= -0.0947 Z= 0.0000 Tot= 0.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8757 YY= -18.7086 ZZ= -21.2475 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7349 YY= 0.9020 ZZ= -1.6369 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9839 YYY= 0.7417 ZZZ= 0.0000 XYY= -0.5346 XXY= 0.9514 XXZ= 0.0000 XZZ= 1.5887 YZZ= -1.2799 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.1228 YYYY= -63.1778 ZZZZ= -28.5238 XXXY= 17.9176 XXXZ= 0.0000 YYYX= 18.4874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.1863 XXZZ= -35.9730 YYZZ= -15.2453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7300 N-N= 7.042836393203D+01 E-N=-4.130231216024D+02 KE= 1.166809828921D+02 Symmetry A' KE= 1.126051178520D+02 Symmetry A" KE= 4.075865040101D+00 B after Tr= -0.004631 0.000000 -0.006671 Rot= 0.999999 0.000000 0.001659 0.000000 Ang= 0.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.51233635 B2=1.33350809 B3=1.08667935 B4=1.08896409 B5=1.09003293 B6=1.09432697 B7=1.09702032 B8=1.09702032 A1=125.01677764 A2=121.72574737 A3=121.91231966 A4=116.50148344 A5=111.55101852 A6=111.53096996 A7=111.53096996 D1=180. D2=0. D3=180. D4=180. D5=-59.85331029 D6=59.85331029 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C3H6\BESSELMAN\23-May-2019\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6 propene Cs\\0,1\C ,-0.0301355079,0.,0.0020085523\C,0.0303668037,0.,1.5131341947\C,1.1522 263856,0.,2.2340189994\H,1.1332943703,0.,3.3205334176\H,2.136221968,0. ,1.7675476828\H,-0.9248889148,0.,2.0381658991\H,-1.0632256849,0.,-0.35 89293875\H,0.4658430924,0.8824433072,-0.420782908\H,0.4658430924,-0.88 24433072,-0.420782908\\Version=EM64L-G09RevD.01\State=1-A'\HF=-117.904 2444\RMSD=5.122e-09\RMSF=4.233e-05\Dipole=-0.0612983,0.,-0.1196233\Qua drupole=0.6939357,-1.2169833,0.5230476,0.,-0.0569267,0.\PG=CS [SG(C3H4 ),X(H2)]\\@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 1 minutes 3.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:01:17 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 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=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379194/Gau-3677.chk" --------------- C3H6 propene Cs --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0262092683,0.,0.0007403809 C,0,0.0342930433,0.,1.5118660233 C,0,1.1561526251,0.,2.232750828 H,0,1.1372206099,0.,3.3192652463 H,0,2.1401482076,0.,1.7662795115 H,0,-0.9209626753,0.,2.0368977277 H,0,-1.0592994453,0.,-0.3601975589 H,0,0.4697693319,0.8824433072,-0.4220510794 H,0,0.4697693319,-0.8824433072,-0.4220510794 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0943 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.097 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.097 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.09 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0867 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.551 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.531 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.531 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 107.4396 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 107.4396 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 107.1047 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0168 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.5015 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.4817 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.7257 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.9123 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.3619 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -59.8533 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 120.1467 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 59.8533 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -120.1467 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 180.0 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 -0.026209 0.000000 0.000740 2 6 0 0.034293 0.000000 1.511866 3 6 0 1.156153 0.000000 2.232751 4 1 0 1.137221 0.000000 3.319265 5 1 0 2.140148 0.000000 1.766280 6 1 0 -0.920963 0.000000 2.036898 7 1 0 -1.059299 0.000000 -0.360198 8 1 0 0.469769 0.882443 -0.422051 9 1 0 0.469769 -0.882443 -0.422051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512336 0.000000 3 C 2.525837 1.333508 0.000000 4 H 3.516557 2.117343 1.086679 0.000000 5 H 2.794679 2.121168 1.088964 1.848683 0.000000 6 H 2.224077 1.090033 2.086328 2.424992 3.073050 7 H 1.094327 2.168079 3.410515 4.285224 3.841662 8 H 1.097020 2.169880 2.880590 3.901493 2.890962 9 H 1.097020 2.169880 2.880590 3.901493 2.890962 6 7 8 9 6 H 0.000000 7 H 2.401084 0.000000 8 H 2.959607 1.766517 0.000000 9 H 2.959607 1.766517 1.764887 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 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 1.142524 -0.510576 0.000000 2 6 0 0.000000 0.480283 0.000000 3 6 0 -1.293617 0.156558 0.000000 4 1 0 -2.072343 0.914488 0.000000 5 1 0 -1.627643 -0.879912 0.000000 6 1 0 0.271672 1.535918 0.000000 7 1 0 2.113068 -0.005012 0.000000 8 1 0 1.110905 -1.161535 0.882443 9 1 0 1.110905 -1.161535 -0.882443 --------------------------------------------------------------------- Rotational constants (GHZ): 46.5042993 9.1961579 8.0623783 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.4283639320 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.94D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/379194/Gau-3677.chk" 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: 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') Keep R1 ints in memory in symmetry-blocked form, NReq=2277999. 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. SCF Done: E(RB3LYP) = -117.904244351 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=2249668. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.00D-15 3.70D-09 XBig12= 3.97D+01 5.09D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.00D-15 3.70D-09 XBig12= 4.23D+00 5.78D-01. 27 vectors produced by pass 2 Test12= 2.00D-15 3.70D-09 XBig12= 2.59D-02 4.87D-02. 27 vectors produced by pass 3 Test12= 2.00D-15 3.70D-09 XBig12= 2.54D-05 1.30D-03. 27 vectors produced by pass 4 Test12= 2.00D-15 3.70D-09 XBig12= 1.08D-08 2.01D-05. 7 vectors produced by pass 5 Test12= 2.00D-15 3.70D-09 XBig12= 3.01D-12 3.62D-07. 2 vectors produced by pass 6 Test12= 2.00D-15 3.70D-09 XBig12= 1.62D-15 7.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 144 with 27 vectors. Isotropic polarizability for W= 0.000000 30.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -10.18663 -10.17959 -10.17210 -0.77732 -0.67972 Alpha occ. eigenvalues -- -0.54941 -0.45946 -0.41661 -0.40803 -0.36744 Alpha occ. eigenvalues -- -0.33973 -0.24797 Alpha virt. eigenvalues -- 0.02126 0.10990 0.13220 0.15136 0.18465 Alpha virt. eigenvalues -- 0.19106 0.20096 0.28859 0.34948 0.49727 Alpha virt. eigenvalues -- 0.52745 0.54765 0.58746 0.61558 0.68152 Alpha virt. eigenvalues -- 0.68203 0.76135 0.78025 0.86121 0.87335 Alpha virt. eigenvalues -- 0.88926 0.91710 0.94322 0.96083 1.11831 Alpha virt. eigenvalues -- 1.22958 1.30202 1.42665 1.48759 1.70996 Alpha virt. eigenvalues -- 1.80080 1.88360 1.94007 2.11291 2.13207 Alpha virt. eigenvalues -- 2.18120 2.20760 2.27885 2.48491 2.51358 Alpha virt. eigenvalues -- 2.74807 2.85651 4.10640 4.19255 4.39843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095501 0.379758 -0.047030 0.005152 -0.009497 -0.057052 2 C 0.379758 4.766936 0.694292 -0.023726 -0.041527 0.374972 3 C -0.047030 0.694292 4.990982 0.366193 0.373848 -0.043502 4 H 0.005152 -0.023726 0.366193 0.568589 -0.044203 -0.008568 5 H -0.009497 -0.041527 0.373848 -0.044203 0.579298 0.006062 6 H -0.057052 0.374972 -0.043502 -0.008568 0.006062 0.597032 7 H 0.371518 -0.024166 0.003981 -0.000183 0.000071 -0.005466 8 H 0.373988 -0.031874 -0.006582 -0.000076 0.001991 0.003643 9 H 0.373988 -0.031874 -0.006582 -0.000076 0.001991 0.003643 7 8 9 1 C 0.371518 0.373988 0.373988 2 C -0.024166 -0.031874 -0.031874 3 C 0.003981 -0.006582 -0.006582 4 H -0.000183 -0.000076 -0.000076 5 H 0.000071 0.001991 0.001991 6 H -0.005466 0.003643 0.003643 7 H 0.565418 -0.030525 -0.030525 8 H -0.030525 0.555228 -0.029161 9 H -0.030525 -0.029161 0.555228 Mulliken charges: 1 1 C -0.486326 2 C -0.062790 3 C -0.325600 4 H 0.136897 5 H 0.131967 6 H 0.129238 7 H 0.149877 8 H 0.163368 9 H 0.163368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009712 2 C 0.066448 3 C -0.056736 APT charges: 1 1 C 0.078998 2 C 0.081423 3 C -0.107680 4 H 0.014497 5 H 0.015262 6 H -0.009774 7 H -0.020604 8 H -0.026061 9 H -0.026061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006272 2 C 0.071649 3 C -0.077921 Electronic spatial extent (au): = 197.8111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3283 Y= -0.0947 Z= 0.0000 Tot= 0.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8757 YY= -18.7086 ZZ= -21.2475 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7349 YY= 0.9020 ZZ= -1.6369 XY= 0.1100 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9839 YYY= 0.7417 ZZZ= 0.0000 XYY= -0.5346 XXY= 0.9514 XXZ= 0.0000 XZZ= 1.5887 YZZ= -1.2799 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -170.1228 YYYY= -63.1778 ZZZZ= -28.5238 XXXY= 17.9176 XXXZ= 0.0000 YYYX= 18.4874 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.1863 XXZZ= -35.9730 YYZZ= -15.2453 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.7300 N-N= 7.042836393203D+01 E-N=-4.130231218917D+02 KE= 1.166809830106D+02 Symmetry A' KE= 1.126051179517D+02 Symmetry A" KE= 4.075865058922D+00 Exact polarizability: 43.308 0.182 30.785 0.000 0.000 18.880 Approx polarizability: 60.947 4.079 39.995 0.000 0.000 25.087 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -219.1790 -0.0011 -0.0009 -0.0003 11.1401 17.3440 Low frequencies --- 21.3624 417.0381 591.0641 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3832427 0.2612037 2.7156314 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 -- -219.1676 417.0380 591.0636 Red. masses -- 1.0958 1.9933 1.3094 Frc consts -- 0.0310 0.2043 0.2695 IR Inten -- 0.5573 0.4281 11.5794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 -0.02 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.07 0.05 0.19 0.00 0.00 0.00 0.16 3 6 0.00 0.00 0.06 0.13 -0.10 0.00 0.00 0.00 -0.05 4 1 0.00 0.00 -0.06 -0.15 -0.39 0.00 0.00 0.00 -0.68 5 1 0.00 0.00 0.28 0.52 -0.23 0.00 0.00 0.00 0.38 6 1 0.00 0.00 -0.31 0.03 0.19 0.00 0.00 0.00 -0.36 7 1 0.00 0.00 0.53 0.01 -0.33 0.00 0.00 0.00 -0.21 8 1 -0.32 -0.32 -0.24 -0.37 -0.01 0.00 0.23 -0.16 -0.13 9 1 0.32 0.32 -0.24 -0.37 -0.01 0.00 -0.23 0.16 -0.13 4 5 6 A' A" A' Frequencies -- 925.8203 933.0238 982.3573 Red. masses -- 2.0376 1.3326 1.3278 Frc consts -- 1.0290 0.6835 0.7549 IR Inten -- 0.4751 30.6164 0.5793 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.15 0.00 0.00 0.00 -0.02 -0.14 -0.02 0.00 2 6 0.07 -0.12 0.00 0.00 0.00 -0.04 0.03 -0.06 0.00 3 6 0.13 -0.09 0.00 0.00 0.00 0.17 0.05 0.05 0.00 4 1 0.60 0.38 0.00 0.00 0.00 -0.74 -0.13 -0.14 0.00 5 1 -0.43 0.10 0.00 0.00 0.00 -0.63 0.35 -0.04 0.00 6 1 -0.12 -0.08 0.00 0.00 0.00 0.07 0.34 -0.14 0.00 7 1 -0.13 0.07 0.00 0.00 0.00 0.04 -0.43 0.55 0.00 8 1 -0.25 0.15 -0.01 -0.07 0.07 0.03 0.30 0.03 0.05 9 1 -0.25 0.15 0.01 0.07 -0.07 0.03 0.30 0.03 -0.05 7 8 9 A" A" A' Frequencies -- 1024.9261 1067.0659 1185.2114 Red. masses -- 1.0530 1.4790 1.7321 Frc consts -- 0.6517 0.9922 1.4335 IR Inten -- 17.1693 0.1372 5.9341 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.14 0.03 0.15 0.00 2 6 0.00 0.00 0.03 0.00 0.00 -0.15 0.04 -0.18 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.05 0.09 0.00 4 1 0.00 0.00 0.33 0.00 0.00 -0.07 -0.36 -0.23 0.00 5 1 0.00 0.00 -0.56 0.00 0.00 0.06 0.36 -0.05 0.00 6 1 0.00 0.00 -0.68 0.00 0.00 0.43 0.37 -0.27 0.00 7 1 0.00 0.00 -0.11 0.00 0.00 -0.29 0.22 -0.24 0.00 8 1 0.15 -0.16 -0.06 0.37 -0.42 -0.16 -0.38 0.07 -0.07 9 1 -0.15 0.16 -0.06 -0.37 0.42 -0.16 -0.38 0.07 0.07 10 11 12 A' A' A' Frequencies -- 1345.4784 1434.5854 1473.2928 Red. masses -- 1.2456 1.1829 1.2233 Frc consts -- 1.3286 1.4343 1.5644 IR Inten -- 0.6174 0.9442 1.7920 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.08 -0.09 0.00 0.06 -0.03 0.00 2 6 -0.02 -0.09 0.00 0.04 0.01 0.00 -0.12 0.02 0.00 3 6 0.06 0.10 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 4 1 0.00 0.02 0.00 -0.16 -0.15 0.00 0.49 0.48 0.00 5 1 0.43 -0.02 0.00 -0.23 0.06 0.00 0.55 -0.19 0.00 6 1 -0.88 0.13 0.00 0.01 0.02 0.00 0.28 -0.08 0.00 7 1 -0.04 0.06 0.00 -0.22 0.45 0.00 -0.02 0.12 0.00 8 1 -0.05 0.02 0.03 -0.38 0.32 0.26 -0.16 0.07 0.06 9 1 -0.05 0.02 -0.03 -0.38 0.32 -0.26 -0.16 0.07 -0.06 13 14 15 A' A" A' Frequencies -- 1521.6541 1523.7247 1731.1013 Red. masses -- 1.0510 1.0441 4.3189 Frc consts -- 1.4338 1.4282 7.6254 IR Inten -- 4.6291 5.1592 8.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 0.00 0.00 -0.05 -0.05 0.01 0.00 2 6 -0.01 0.02 0.00 0.00 0.00 -0.02 0.40 0.03 0.00 3 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.36 -0.08 0.00 4 1 -0.02 -0.04 0.00 0.00 0.00 0.01 0.10 0.45 0.00 5 1 -0.07 0.03 0.00 0.00 0.00 0.00 0.38 -0.36 0.00 6 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.29 0.26 0.00 7 1 -0.19 0.44 0.00 0.00 0.00 0.72 -0.14 0.17 0.00 8 1 -0.25 -0.45 -0.34 0.48 0.08 0.05 0.00 -0.06 -0.04 9 1 -0.25 -0.45 0.34 -0.48 -0.08 0.05 0.00 -0.06 0.04 16 17 18 A' A" A' Frequencies -- 3045.8473 3097.2594 3123.0011 Red. masses -- 1.0378 1.1010 1.0988 Frc consts -- 5.6723 6.2228 6.3141 IR Inten -- 22.2478 22.1355 14.8322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 0.00 0.00 0.09 -0.06 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 5 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 6 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.26 0.00 7 1 0.37 0.21 0.00 0.00 0.00 0.02 0.77 0.41 0.00 8 1 -0.03 -0.37 0.52 0.03 0.42 -0.56 0.00 0.16 -0.24 9 1 -0.03 -0.37 -0.52 -0.03 -0.42 -0.56 0.00 0.16 0.24 19 20 21 A' A' A' Frequencies -- 3150.5452 3158.2416 3232.7294 Red. masses -- 1.0629 1.0897 1.1149 Frc consts -- 6.2158 6.4042 6.8649 IR Inten -- 26.4051 9.6719 23.5759 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.04 0.00 0.02 0.07 0.00 0.00 0.01 0.00 3 6 0.05 0.02 0.00 -0.03 -0.03 0.00 -0.04 0.09 0.00 4 1 -0.39 0.40 0.00 0.14 -0.15 0.00 0.58 -0.56 0.00 5 1 -0.19 -0.62 0.00 0.15 0.47 0.00 -0.18 -0.54 0.00 6 1 -0.12 -0.46 0.00 -0.21 -0.79 0.00 -0.04 -0.14 0.00 7 1 -0.15 -0.08 0.00 -0.16 -0.08 0.00 -0.01 -0.01 0.00 8 1 0.00 -0.04 0.05 0.00 -0.02 0.04 0.00 0.00 0.00 9 1 0.00 -0.04 -0.05 0.00 -0.02 -0.04 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 -- 38.808051 196.249481 223.847251 X 0.958311 0.285727 0.000000 Y -0.285727 0.958311 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.23185 0.44135 0.38693 Rotational constants (GHZ): 46.50430 9.19616 8.06238 1 imaginary frequencies ignored. Zero-point vibrational energy 209131.0 (Joules/Mol) 49.98350 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 600.02 850.41 1332.05 1342.41 1413.39 (Kelvin) 1474.64 1535.27 1705.25 1935.84 2064.05 2119.74 2189.32 2192.30 2490.67 4382.29 4456.26 4493.30 4532.93 4544.00 4651.17 Zero-point correction= 0.079654 (Hartree/Particle) Thermal correction to Energy= 0.083192 Thermal correction to Enthalpy= 0.084136 Thermal correction to Gibbs Free Energy= 0.055064 Sum of electronic and zero-point Energies= -117.824591 Sum of electronic and thermal Energies= -117.821052 Sum of electronic and thermal Enthalpies= -117.820108 Sum of electronic and thermal Free Energies= -117.849181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.204 11.115 61.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.136 Rotational 0.889 2.981 22.060 Vibrational 50.426 5.153 1.993 Vibration 1 0.780 1.433 0.902 Vibration 2 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.470515D-25 -25.327426 -58.318555 Total V=0 0.204498D+12 11.310690 26.043826 Vib (Bot) 0.297050D-36 -36.527171 -84.106919 Vib (Bot) 1 0.421990D+00 -0.374697 -0.862773 Vib (Bot) 2 0.254948D+00 -0.593548 -1.366696 Vib (V=0) 0.129106D+01 0.110946 0.255462 Vib (V=0) 1 0.115428D+01 0.062309 0.143473 Vib (V=0) 2 0.106125D+01 0.025817 0.059445 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030057 16.187304 Rotational 0.147804D+05 4.169687 9.601060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036910 0.000000000 -0.000053234 2 6 0.000065821 0.000000000 -0.000002834 3 6 0.000004602 0.000000000 -0.000150569 4 1 -0.000081074 0.000000000 0.000006748 5 1 0.000012658 0.000000000 0.000018903 6 1 -0.000014597 0.000000000 0.000026115 7 1 0.000007484 0.000000000 0.000062100 8 1 0.000021008 0.000002438 0.000046385 9 1 0.000021008 -0.000002438 0.000046385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150569 RMS 0.000042326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123581 RMS 0.000047309 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. ITU= 0 Eigenvalues --- -0.00248 0.01953 0.03187 0.03902 0.05990 Eigenvalues --- 0.06084 0.10880 0.11255 0.12354 0.12699 Eigenvalues --- 0.14518 0.14783 0.17977 0.31930 0.33350 Eigenvalues --- 0.33854 0.34773 0.35292 0.35761 0.36378 Eigenvalues --- 0.64094 Eigenvalue 1 is -2.48D-03 should be greater than 0.000000 Eigenvector: D6 D4 D5 D3 D2 1 0.42072 0.42072 0.40508 0.40508 0.40505 D1 D8 D7 D10 D9 1 0.38941 0.02948 0.02640 0.01356 0.01047 Angle between quadratic step and forces= 30.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047954 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.02D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85790 -0.00010 0.00000 -0.00023 -0.00023 2.85767 R2 2.06798 -0.00003 0.00000 -0.00011 -0.00011 2.06787 R3 2.07307 -0.00001 0.00000 -0.00003 -0.00003 2.07303 R4 2.07307 -0.00001 0.00000 -0.00003 -0.00003 2.07303 R5 2.51997 -0.00012 0.00000 -0.00015 -0.00015 2.51981 R6 2.05986 0.00003 0.00000 0.00008 0.00008 2.05994 R7 2.05353 0.00001 0.00000 0.00005 0.00005 2.05357 R8 2.05784 0.00000 0.00000 -0.00003 -0.00003 2.05782 A1 1.94693 -0.00005 0.00000 -0.00030 -0.00030 1.94663 A2 1.94658 -0.00005 0.00000 -0.00036 -0.00036 1.94622 A3 1.94658 -0.00005 0.00000 -0.00036 -0.00036 1.94622 A4 1.87517 0.00006 0.00000 0.00045 0.00045 1.87562 A5 1.87517 0.00006 0.00000 0.00045 0.00045 1.87562 A6 1.86933 0.00004 0.00000 0.00019 0.00019 1.86952 A7 2.18195 0.00000 0.00000 0.00019 0.00019 2.18214 A8 2.03333 0.00002 0.00000 0.00013 0.00013 2.03346 A9 2.06790 -0.00002 0.00000 -0.00032 -0.00032 2.06758 A10 2.12452 -0.00012 0.00000 -0.00101 -0.00101 2.12351 A11 2.12777 0.00008 0.00000 0.00069 0.00069 2.12847 A12 2.03090 0.00004 0.00000 0.00031 0.00031 2.03121 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04464 0.00001 0.00000 0.00012 0.00012 -1.04452 D4 2.09696 0.00001 0.00000 0.00012 0.00012 2.09708 D5 1.04464 -0.00001 0.00000 -0.00012 -0.00012 1.04452 D6 -2.09696 -0.00001 0.00000 -0.00012 -0.00012 -2.09708 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001671 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-1.825230D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5123 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R3 R(1,8) 1.097 -DE/DX = 0.0 ! ! R4 R(1,9) 1.097 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3335 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.09 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0867 -DE/DX = 0.0 ! ! R8 R(3,5) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.551 -DE/DX = -0.0001 ! ! A2 A(2,1,8) 111.531 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.531 -DE/DX = 0.0 ! ! A4 A(7,1,8) 107.4396 -DE/DX = 0.0001 ! ! A5 A(7,1,9) 107.4396 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 107.1047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0168 -DE/DX = 0.0 ! ! A8 A(1,2,6) 116.5015 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.4817 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.7257 -DE/DX = -0.0001 ! ! A11 A(2,3,5) 121.9123 -DE/DX = 0.0001 ! ! A12 A(4,3,5) 116.3619 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -59.8533 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 120.1467 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 59.8533 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -120.1467 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! 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TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 49.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 08:01:21 2019.