Entering Link 1 = C:\G09W\l1.exe PID= 2996. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 19-Feb-2010 ****************************************** %chk=H:\3rd year - hunt\physical comp\cis_butADIENE_31G.chk ---------------------------------------- # opt=noeigen hf/3-21g geom=connectivity ---------------------------------------- 1/11=1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.58252 0.88997 0. H -0.35261 1.21997 -0.46044 H 1.51765 1.21993 -0.46047 C 0.58252 0.02945 1.09682 H 0.58255 0.49524 2.10509 C 0.58249 -1.3351 1.09682 H 0.58246 -1.80089 2.10509 C 0.58249 -2.19562 0. H 1.51762 -2.52562 -0.46044 H -0.35264 -2.52557 -0.46047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0933 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.3941 estimate D2E/DX2 ! ! R4 R(4,5) 1.1107 estimate D2E/DX2 ! ! R5 R(4,6) 1.3645 estimate D2E/DX2 ! ! R6 R(6,7) 1.1107 estimate D2E/DX2 ! ! R7 R(6,8) 1.3941 estimate D2E/DX2 ! ! R8 R(8,9) 1.0933 estimate D2E/DX2 ! ! R9 R(8,10) 1.0933 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.5867 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1739 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1739 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.0882 estimate D2E/DX2 ! ! A5 A(1,4,6) 128.1163 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.7956 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.7956 estimate D2E/DX2 ! ! A8 A(4,6,8) 128.1163 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.0882 estimate D2E/DX2 ! ! A10 A(6,8,9) 121.1739 estimate D2E/DX2 ! ! A11 A(6,8,10) 121.1739 estimate D2E/DX2 ! ! A12 A(9,8,10) 117.5867 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -91.5071 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 88.4929 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 91.5071 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -88.4928 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -179.9978 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0021 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0022 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -179.9978 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 88.4929 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -88.4928 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -91.5071 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 91.5071 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582524 0.889968 0.000000 2 1 0 -0.352608 1.219970 -0.460436 3 1 0 1.517655 1.219925 -0.460470 4 6 0 0.582524 0.029447 1.096822 5 1 0 0.582555 0.495240 2.105094 6 6 0 0.582492 -1.335095 1.096822 7 1 0 0.582462 -1.800888 2.105094 8 6 0 0.582492 -2.195616 0.000000 9 1 0 1.517624 -2.525618 -0.460436 10 1 0 -0.352639 -2.525573 -0.460470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093332 0.000000 3 H 1.093332 1.870263 0.000000 4 C 1.394099 2.171835 2.171835 0.000000 5 H 2.141782 2.825191 2.825190 1.110664 0.000000 6 C 2.480710 3.134935 3.134935 1.364542 2.089674 7 H 3.416449 4.072085 4.072102 2.089674 2.296127 8 C 3.085583 3.571084 3.571062 2.480710 3.416449 9 H 3.571084 4.186550 3.745543 3.134935 4.072085 10 H 3.571062 3.745543 4.186497 3.134935 4.072102 6 7 8 9 10 6 C 0.000000 7 H 1.110664 0.000000 8 C 1.394099 2.141782 0.000000 9 H 2.171835 2.825191 1.093332 0.000000 10 H 2.171835 2.825190 1.093332 1.870263 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 1.542792 -0.517674 2 1 0 -0.935143 1.872781 -0.978110 3 1 0 0.935120 1.872763 -0.978145 4 6 0 0.000006 0.682271 0.579147 5 1 0 0.000030 1.148064 1.587419 6 6 0 -0.000006 -0.682271 0.579147 7 1 0 -0.000030 -1.148064 1.587419 8 6 0 0.000006 -1.542792 -0.517674 9 1 0 0.935143 -1.872781 -0.978110 10 1 0 -0.935120 -1.872763 -0.978145 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7642929 5.7029161 4.6578643 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 104.0758116584 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) 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 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.790702353 A.U. after 11 cycles Convg = 0.2752D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18922 -11.18887 -11.16890 -11.16862 -1.08912 Alpha occ. eigenvalues -- -0.96833 -0.85267 -0.71051 -0.63358 -0.59765 Alpha occ. eigenvalues -- -0.58958 -0.57271 -0.51396 -0.34616 -0.18473 Alpha virt. eigenvalues -- -0.00970 0.16184 0.30046 0.30795 0.31780 Alpha virt. eigenvalues -- 0.37298 0.37421 0.41474 0.48817 0.59044 Alpha virt. eigenvalues -- 0.62933 0.91039 0.95752 0.96188 1.01557 Alpha virt. eigenvalues -- 1.03757 1.06772 1.06794 1.10281 1.14108 Alpha virt. eigenvalues -- 1.15084 1.16769 1.30015 1.31698 1.34764 Alpha virt. eigenvalues -- 1.35798 1.36564 1.37464 1.63306 1.71541 Alpha virt. eigenvalues -- 1.88433 1.88453 2.12549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396215 0.387908 0.387907 0.450833 -0.041159 -0.120755 2 H 0.387908 0.468308 -0.022551 -0.054100 0.001060 0.000211 3 H 0.387907 -0.022551 0.468309 -0.054100 0.001060 0.000212 4 C 0.450833 -0.054100 -0.054100 5.567347 0.420467 0.186416 5 H -0.041159 0.001060 0.001060 0.420467 0.438530 -0.076677 6 C -0.120755 0.000211 0.000212 0.186416 -0.076677 5.567347 7 H 0.000072 -0.000037 -0.000037 -0.076677 -0.010623 0.420467 8 C -0.076439 0.000272 0.000272 -0.120755 0.000072 0.450833 9 H 0.000272 -0.000064 0.000174 0.000211 -0.000037 -0.054100 10 H 0.000272 0.000174 -0.000064 0.000212 -0.000037 -0.054100 7 8 9 10 1 C 0.000072 -0.076439 0.000272 0.000272 2 H -0.000037 0.000272 -0.000064 0.000174 3 H -0.000037 0.000272 0.000174 -0.000064 4 C -0.076677 -0.120755 0.000211 0.000212 5 H -0.010623 0.000072 -0.000037 -0.000037 6 C 0.420467 0.450833 -0.054100 -0.054100 7 H 0.438530 -0.041159 0.001060 0.001060 8 C -0.041159 5.396215 0.387908 0.387907 9 H 0.001060 0.387908 0.468308 -0.022551 10 H 0.001060 0.387907 -0.022551 0.468309 Mulliken atomic charges: 1 1 C -0.385125 2 H 0.218819 3 H 0.218818 4 C -0.319854 5 H 0.267343 6 C -0.319854 7 H 0.267343 8 C -0.385125 9 H 0.218819 10 H 0.218818 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052512 4 C -0.052512 6 C -0.052512 8 C 0.052512 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 308.3029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0202 Tot= 0.0202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1216 YY= -26.6944 ZZ= -23.6252 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6412 YY= -1.2140 ZZ= 1.8552 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9379 XYY= 0.0000 XXY= 0.0000 XXZ= -3.4580 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5063 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.3023 YYYY= -307.7040 ZZZZ= -95.1508 XXXY= 0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -49.1472 XXZZ= -23.1638 YYZZ= -56.4285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0004 N-N= 1.040758116584D+02 E-N=-5.657044223922D+02 KE= 1.535206282350D+02 Symmetry A KE= 7.583005442865D+01 Symmetry B KE= 7.769057380631D+01 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 0.000001594 0.036618652 -0.013541158 2 1 0.012229448 -0.004503540 0.004503501 3 1 -0.012229564 -0.004502772 0.004503413 4 6 0.000000401 0.017626616 0.019855976 5 1 -0.000001963 -0.013826840 -0.015321732 6 6 -0.000000401 -0.017626616 0.019855976 7 1 0.000001963 0.013826840 -0.015321732 8 6 -0.000001594 -0.036618652 -0.013541158 9 1 -0.012229448 0.004503540 0.004503501 10 1 0.012229564 0.004502772 0.004503413 ------------------------------------------------------------------- Cartesian Forces: Max 0.036618652 RMS 0.014225385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036045082 RMS 0.015015531 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02167 0.02167 0.02176 0.02176 0.02358 Eigenvalues --- 0.02358 0.02558 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.32530 0.32530 0.34430 0.34430 0.34430 Eigenvalues --- 0.34430 0.46613 0.46613 0.520401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.47902263D-02 EMin= 2.16680948D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.19427599 RMS(Int)= 0.00780480 Iteration 2 RMS(Cart)= 0.01169417 RMS(Int)= 0.00009238 Iteration 3 RMS(Cart)= 0.00006458 RMS(Int)= 0.00008957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008957 ClnCor: largest displacement from symmetrization is 7.97D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06610 -0.01372 0.00000 -0.03677 -0.03677 2.02933 R2 2.06610 -0.01372 0.00000 -0.03677 -0.03677 2.02933 R3 2.63447 0.02061 0.00000 0.04154 0.04154 2.67601 R4 2.09885 -0.01971 0.00000 -0.05570 -0.05570 2.04315 R5 2.57861 0.03141 0.00000 0.05701 0.05701 2.63562 R6 2.09885 -0.01971 0.00000 -0.05570 -0.05570 2.04315 R7 2.63447 0.02061 0.00000 0.04154 0.04154 2.67601 R8 2.06610 -0.01372 0.00000 -0.03677 -0.03677 2.02933 R9 2.06610 -0.01372 0.00000 -0.03677 -0.03677 2.02933 A1 2.05228 -0.00128 0.00000 -0.00727 -0.00748 2.04479 A2 2.11488 0.00060 0.00000 0.00278 0.00257 2.11745 A3 2.11488 0.00060 0.00000 0.00278 0.00257 2.11746 A4 2.04357 -0.01159 0.00000 -0.03842 -0.03842 2.00515 A5 2.23605 0.03605 0.00000 0.14569 0.14569 2.38174 A6 2.00356 -0.02445 0.00000 -0.10727 -0.10727 1.89629 A7 2.00356 -0.02445 0.00000 -0.10727 -0.10727 1.89629 A8 2.23605 0.03605 0.00000 0.14569 0.14569 2.38174 A9 2.04357 -0.01159 0.00000 -0.03842 -0.03842 2.00515 A10 2.11488 0.00060 0.00000 0.00278 0.00257 2.11745 A11 2.11488 0.00060 0.00000 0.00278 0.00257 2.11746 A12 2.05228 -0.00128 0.00000 -0.00727 -0.00748 2.04479 D1 -1.59710 -0.00093 0.00000 -0.01978 -0.01977 -1.61687 D2 1.54449 -0.00093 0.00000 -0.01979 -0.01978 1.52471 D3 1.59710 0.00093 0.00000 0.01979 0.01978 1.61688 D4 -1.54449 0.00093 0.00000 0.01978 0.01978 -1.52472 D5 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D6 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D7 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D8 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D9 1.54449 -0.00093 0.00000 -0.01979 -0.01978 1.52471 D10 -1.54449 0.00093 0.00000 0.01978 0.01978 -1.52472 D11 -1.59710 -0.00093 0.00000 -0.01978 -0.01977 -1.61687 D12 1.59710 0.00093 0.00000 0.01979 0.01978 1.61688 Item Value Threshold Converged? Maximum Force 0.036045 0.000450 NO RMS Force 0.015016 0.000300 NO Maximum Displacement 0.428480 0.001800 NO RMS Displacement 0.193943 0.001200 NO Predicted change in Energy=-1.350915D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582530 1.071103 0.027215 2 1 0 -0.333870 1.446699 -0.387931 3 1 0 1.498933 1.446667 -0.387957 4 6 0 0.582522 0.044531 1.002631 5 1 0 0.582537 0.390270 2.027051 6 6 0 0.582494 -1.350179 1.002631 7 1 0 0.582479 -1.695918 2.027051 8 6 0 0.582486 -2.376751 0.027215 9 1 0 1.498887 -2.752347 -0.387931 10 1 0 -0.333916 -2.752315 -0.387957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073875 0.000000 3 H 1.073876 1.832803 0.000000 4 C 1.416082 2.177043 2.177046 0.000000 5 H 2.112552 2.790695 2.790701 1.081190 0.000000 6 C 2.610372 3.255136 3.255141 1.394709 2.019554 7 H 3.414052 4.067908 4.067922 2.019554 2.086189 8 C 3.447855 3.953584 3.953577 2.610372 3.414052 9 H 3.953584 4.581593 4.199014 3.255136 4.067908 10 H 3.953577 4.199014 4.581570 3.255141 4.067922 6 7 8 9 10 6 C 0.000000 7 H 1.081190 0.000000 8 C 1.416082 2.112552 0.000000 9 H 2.177043 2.790695 1.073875 0.000000 10 H 2.177046 2.790701 1.073876 1.832803 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000009 1.723927 -0.468134 2 1 0 -0.916395 2.099516 -0.883280 3 1 0 0.916408 2.099498 -0.883306 4 6 0 0.000009 0.697355 0.507282 5 1 0 0.000021 1.043094 1.531701 6 6 0 -0.000009 -0.697355 0.507282 7 1 0 -0.000021 -1.043094 1.531701 8 6 0 -0.000009 -1.723927 -0.468134 9 1 0 0.916395 -2.099516 -0.883280 10 1 0 -0.916408 -2.099498 -0.883306 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2719801 4.7522250 4.1334350 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 101.9366865688 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.797868292 A.U. after 12 cycles Convg = 0.1948D-08 -V/T = 2.0021 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 0.000000484 -0.007395120 -0.003654104 2 1 -0.000405715 -0.001114949 0.000043758 3 1 0.000405500 -0.001115009 0.000043936 4 6 -0.000000107 0.002248695 0.003861165 5 1 -0.000000520 -0.000342290 -0.000294755 6 6 0.000000107 -0.002248695 0.003861165 7 1 0.000000520 0.000342290 -0.000294755 8 6 -0.000000484 0.007395120 -0.003654104 9 1 0.000405715 0.001114949 0.000043758 10 1 -0.000405500 0.001115009 0.000043936 ------------------------------------------------------------------- Cartesian Forces: Max 0.007395120 RMS 0.002463450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017408304 RMS 0.005555904 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.17D-03 DEPred=-1.35D-02 R= 5.30D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 5.30D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02167 0.02167 0.02187 0.02193 0.02354 Eigenvalues --- 0.02354 0.02558 0.15862 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.22000 0.30454 Eigenvalues --- 0.32530 0.33305 0.34430 0.34430 0.34430 Eigenvalues --- 0.34794 0.46613 0.47490 0.535951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.07181987D-04 EMin= 2.16680948D-02 Quartic linear search produced a step of -0.28777. Iteration 1 RMS(Cart)= 0.07838191 RMS(Int)= 0.00150239 Iteration 2 RMS(Cart)= 0.00236993 RMS(Int)= 0.00003952 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00003950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003950 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02933 -0.00006 0.01058 -0.01127 -0.00069 2.02864 R2 2.02933 -0.00006 0.01058 -0.01127 -0.00069 2.02864 R3 2.67601 -0.00452 -0.01195 0.00589 -0.00607 2.66994 R4 2.04315 -0.00039 0.01603 -0.01767 -0.00165 2.04151 R5 2.63562 -0.00772 -0.01641 0.00707 -0.00934 2.62628 R6 2.04315 -0.00039 0.01603 -0.01767 -0.00165 2.04151 R7 2.67601 -0.00452 -0.01195 0.00589 -0.00607 2.66994 R8 2.02933 -0.00006 0.01058 -0.01127 -0.00069 2.02864 R9 2.02933 -0.00006 0.01058 -0.01127 -0.00069 2.02864 A1 2.04479 0.00125 0.00215 0.00266 0.00472 2.04951 A2 2.11745 -0.00068 -0.00074 -0.00301 -0.00384 2.11362 A3 2.11746 -0.00068 -0.00074 -0.00300 -0.00384 2.11362 A4 2.00515 0.00894 0.01106 0.01751 0.02857 2.03372 A5 2.38174 -0.01741 -0.04193 -0.01346 -0.05538 2.32636 A6 1.89629 0.00847 0.03087 -0.00405 0.02682 1.92311 A7 1.89629 0.00847 0.03087 -0.00405 0.02682 1.92311 A8 2.38174 -0.01741 -0.04193 -0.01346 -0.05538 2.32636 A9 2.00515 0.00894 0.01106 0.01751 0.02857 2.03372 A10 2.11745 -0.00068 -0.00074 -0.00301 -0.00384 2.11362 A11 2.11746 -0.00068 -0.00074 -0.00300 -0.00384 2.11362 A12 2.04479 0.00125 0.00215 0.00266 0.00472 2.04951 D1 -1.61687 -0.00067 0.00569 -0.02201 -0.01631 -1.63319 D2 1.52471 -0.00067 0.00569 -0.02201 -0.01631 1.50840 D3 1.61688 0.00067 -0.00569 0.02201 0.01631 1.63319 D4 -1.52472 0.00067 -0.00569 0.02201 0.01631 -1.50840 D5 -3.14157 0.00000 0.00000 -0.00002 -0.00001 -3.14158 D6 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D7 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D8 -3.14157 0.00000 0.00000 -0.00002 -0.00001 -3.14158 D9 1.52471 -0.00067 0.00569 -0.02201 -0.01631 1.50840 D10 -1.52472 0.00067 -0.00569 0.02201 0.01631 -1.50840 D11 -1.61687 -0.00067 0.00569 -0.02201 -0.01631 -1.63319 D12 1.61688 0.00067 -0.00569 0.02201 0.01631 1.63319 Item Value Threshold Converged? Maximum Force 0.017408 0.000450 NO RMS Force 0.005556 0.000300 NO Maximum Displacement 0.183881 0.001800 NO RMS Displacement 0.079248 0.001200 NO Predicted change in Energy=-1.421097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582531 1.010862 0.019219 2 1 0 -0.334877 1.349394 -0.423708 3 1 0 1.499943 1.349367 -0.423722 4 6 0 0.582521 0.042061 1.047629 5 1 0 0.582530 0.414846 2.061591 6 6 0 0.582495 -1.347709 1.047629 7 1 0 0.582486 -1.720494 2.061591 8 6 0 0.582485 -2.316510 0.019219 9 1 0 1.499893 -2.655042 -0.423708 10 1 0 -0.334926 -2.655015 -0.423722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073511 0.000000 3 H 1.073511 1.834819 0.000000 4 C 1.412870 2.171537 2.171539 0.000000 5 H 2.127562 2.809222 2.809227 1.080319 0.000000 6 C 2.573030 3.206363 3.206368 1.389769 2.033401 7 H 3.410512 4.054933 4.054941 2.033401 2.135339 8 C 3.327373 3.804812 3.804810 2.573030 3.410512 9 H 3.804812 4.404757 4.004408 3.206363 4.054933 10 H 3.804810 4.004408 4.404749 3.206368 4.054941 6 7 8 9 10 6 C 0.000000 7 H 1.080319 0.000000 8 C 1.412870 2.127562 0.000000 9 H 2.171537 2.809222 1.073511 0.000000 10 H 2.171539 2.809227 1.073511 1.834819 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000006 1.663686 -0.488464 2 1 0 -0.917406 2.002208 -0.931392 3 1 0 0.917414 2.002200 -0.931405 4 6 0 0.000006 0.694885 0.539945 5 1 0 0.000011 1.067670 1.553908 6 6 0 -0.000006 -0.694885 0.539945 7 1 0 -0.000011 -1.067670 1.553908 8 6 0 -0.000006 -1.663686 -0.488464 9 1 0 0.917406 -2.002208 -0.931392 10 1 0 -0.917414 -2.002200 -0.931405 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6500635 5.0604417 4.2990407 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6378172571 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.799527320 A.U. after 10 cycles Convg = 0.8818D-08 -V/T = 2.0018 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 0.000000110 -0.000699721 0.000244196 2 1 -0.000317820 -0.000109424 -0.000108604 3 1 0.000317827 -0.000109595 -0.000108499 4 6 -0.000000218 0.002262534 -0.000087298 5 1 -0.000000201 -0.001177754 0.000060205 6 6 0.000000218 -0.002262534 -0.000087298 7 1 0.000000201 0.001177754 0.000060205 8 6 -0.000000110 0.000699721 0.000244196 9 1 0.000317820 0.000109424 -0.000108604 10 1 -0.000317827 0.000109595 -0.000108499 ------------------------------------------------------------------- Cartesian Forces: Max 0.002262534 RMS 0.000698390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001452406 RMS 0.000495529 Search for a local minimum. Step number 3 out of a maximum of 43 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= -1.66D-03 DEPred=-1.42D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2319D-01 Trust test= 1.17D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02167 0.02167 0.02216 0.02261 0.02353 Eigenvalues --- 0.02353 0.02558 0.15427 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.22000 0.29305 Eigenvalues --- 0.31842 0.32530 0.34156 0.34430 0.34430 Eigenvalues --- 0.34430 0.46613 0.46739 0.529791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.32730527D-05 EMin= 2.16680948D-02 Quartic linear search produced a step of 0.04157. Iteration 1 RMS(Cart)= 0.00683946 RMS(Int)= 0.00002200 Iteration 2 RMS(Cart)= 0.00002298 RMS(Int)= 0.00000925 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000925 ClnCor: largest displacement from symmetrization is 5.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02864 0.00028 -0.00003 0.00076 0.00073 2.02937 R2 2.02864 0.00028 -0.00003 0.00076 0.00073 2.02937 R3 2.66994 -0.00065 -0.00025 -0.00104 -0.00130 2.66864 R4 2.04151 -0.00035 -0.00007 -0.00126 -0.00133 2.04018 R5 2.62628 0.00017 -0.00039 0.00097 0.00058 2.62686 R6 2.04151 -0.00035 -0.00007 -0.00126 -0.00133 2.04018 R7 2.66994 -0.00065 -0.00025 -0.00104 -0.00130 2.66864 R8 2.02864 0.00028 -0.00003 0.00076 0.00073 2.02937 R9 2.02864 0.00028 -0.00003 0.00076 0.00073 2.02937 A1 2.04951 0.00022 0.00020 0.00090 0.00108 2.05059 A2 2.11362 -0.00012 -0.00016 -0.00092 -0.00110 2.11252 A3 2.11362 -0.00012 -0.00016 -0.00092 -0.00110 2.11252 A4 2.03372 0.00145 0.00119 0.00763 0.00882 2.04254 A5 2.32636 -0.00061 -0.00230 -0.00010 -0.00240 2.32396 A6 1.92311 -0.00085 0.00111 -0.00753 -0.00642 1.91669 A7 1.92311 -0.00085 0.00111 -0.00753 -0.00642 1.91669 A8 2.32636 -0.00061 -0.00230 -0.00010 -0.00240 2.32396 A9 2.03372 0.00145 0.00119 0.00763 0.00882 2.04254 A10 2.11362 -0.00012 -0.00016 -0.00092 -0.00110 2.11252 A11 2.11362 -0.00012 -0.00016 -0.00092 -0.00110 2.11252 A12 2.04951 0.00022 0.00020 0.00090 0.00108 2.05059 D1 -1.63319 -0.00013 -0.00068 -0.00447 -0.00514 -1.63833 D2 1.50840 -0.00013 -0.00068 -0.00447 -0.00514 1.50326 D3 1.63319 0.00013 0.00068 0.00447 0.00514 1.63834 D4 -1.50840 0.00013 0.00068 0.00447 0.00515 -1.50326 D5 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D7 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 1.50840 -0.00013 -0.00068 -0.00447 -0.00514 1.50326 D10 -1.50840 0.00013 0.00068 0.00447 0.00515 -1.50326 D11 -1.63319 -0.00013 -0.00068 -0.00447 -0.00514 -1.63833 D12 1.63319 0.00013 0.00068 0.00447 0.00514 1.63834 Item Value Threshold Converged? Maximum Force 0.001452 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.014918 0.001800 NO RMS Displacement 0.006844 0.001200 NO Predicted change in Energy=-2.494001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582531 1.008076 0.019545 2 1 0 -0.335505 1.341499 -0.426878 3 1 0 1.500574 1.341473 -0.426884 4 6 0 0.582519 0.042214 1.049776 5 1 0 0.582524 0.408247 2.065450 6 6 0 0.582497 -1.347862 1.049776 7 1 0 0.582492 -1.713895 2.065450 8 6 0 0.582485 -2.313724 0.019545 9 1 0 1.500521 -2.647147 -0.426878 10 1 0 -0.335558 -2.647121 -0.426884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073897 0.000000 3 H 1.073897 1.836079 0.000000 4 C 1.412185 2.170580 2.170582 0.000000 5 H 2.132023 2.815215 2.815218 1.079617 0.000000 6 C 2.571346 3.202484 3.202486 1.390076 2.028673 7 H 3.405122 4.048438 4.048441 2.028673 2.122142 8 C 3.321799 3.795083 3.795082 2.571346 3.405122 9 H 3.795083 4.390933 3.988621 3.202484 4.048438 10 H 3.795082 3.988621 4.390930 3.202486 4.048441 6 7 8 9 10 6 C 0.000000 7 H 1.079617 0.000000 8 C 1.412185 2.132023 0.000000 9 H 2.170580 2.815215 1.073897 0.000000 10 H 2.170582 2.815218 1.073897 1.836079 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000002 1.660900 -0.488963 2 1 0 -0.918039 1.994312 -0.935386 3 1 0 0.918041 1.994309 -0.935391 4 6 0 0.000002 0.695038 0.541269 5 1 0 0.000002 1.061071 1.556942 6 6 0 -0.000002 -0.695038 0.541269 7 1 0 -0.000002 -1.061071 1.556942 8 6 0 -0.000002 -1.660900 -0.488963 9 1 0 0.918039 -1.994312 -0.935386 10 1 0 -0.918041 -1.994309 -0.935391 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5664167 5.0791611 4.3092258 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6888489991 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) 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 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.799553952 A.U. after 9 cycles Convg = 0.4926D-08 -V/T = 2.0018 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 -0.000000103 -0.000359296 0.000375344 2 1 0.000003525 -0.000000881 -0.000018910 3 1 -0.000003442 -0.000000926 -0.000018840 4 6 -0.000000104 0.002090206 -0.000293490 5 1 0.000000046 -0.000046294 -0.000044105 6 6 0.000000104 -0.002090206 -0.000293490 7 1 -0.000000046 0.000046294 -0.000044105 8 6 0.000000103 0.000359296 0.000375344 9 1 -0.000003525 0.000000881 -0.000018910 10 1 0.000003442 0.000000926 -0.000018840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002090206 RMS 0.000561540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001682810 RMS 0.000318116 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.66D-05 DEPred=-2.49D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5560D-02 Trust test= 1.07D+00 RLast= 2.19D-02 DXMaxT set to 5.05D-01 Eigenvalues --- 0.02167 0.02167 0.02224 0.02288 0.02352 Eigenvalues --- 0.02352 0.02558 0.13306 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16022 0.22000 0.28398 Eigenvalues --- 0.31841 0.32530 0.34366 0.34430 0.34430 Eigenvalues --- 0.34430 0.45401 0.46613 0.611551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.88034461D-06. DIIS coeffs: 1.09062 -0.09062 Iteration 1 RMS(Cart)= 0.00137262 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ClnCor: largest displacement from symmetrization is 2.41D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02937 0.00000 0.00007 0.00000 0.00007 2.02944 R2 2.02937 0.00000 0.00007 0.00000 0.00007 2.02944 R3 2.66864 -0.00049 -0.00012 -0.00121 -0.00133 2.66732 R4 2.04018 -0.00006 -0.00012 -0.00035 -0.00047 2.03971 R5 2.62686 0.00168 0.00005 0.00358 0.00363 2.63049 R6 2.04018 -0.00006 -0.00012 -0.00035 -0.00047 2.03971 R7 2.66864 -0.00049 -0.00012 -0.00121 -0.00133 2.66732 R8 2.02937 0.00000 0.00007 0.00000 0.00007 2.02944 R9 2.02937 0.00000 0.00007 0.00000 0.00007 2.02944 A1 2.05059 -0.00002 0.00010 -0.00007 0.00003 2.05062 A2 2.11252 0.00001 -0.00010 -0.00006 -0.00016 2.11236 A3 2.11252 0.00001 -0.00010 -0.00006 -0.00016 2.11236 A4 2.04254 0.00006 0.00080 0.00098 0.00178 2.04432 A5 2.32396 -0.00006 -0.00022 -0.00060 -0.00082 2.32314 A6 1.91669 0.00000 -0.00058 -0.00038 -0.00097 1.91573 A7 1.91669 0.00000 -0.00058 -0.00038 -0.00097 1.91573 A8 2.32396 -0.00006 -0.00022 -0.00060 -0.00082 2.32314 A9 2.04254 0.00006 0.00080 0.00098 0.00178 2.04432 A10 2.11252 0.00001 -0.00010 -0.00006 -0.00016 2.11236 A11 2.11252 0.00001 -0.00010 -0.00006 -0.00016 2.11236 A12 2.05059 -0.00002 0.00010 -0.00007 0.00003 2.05062 D1 -1.63833 -0.00001 -0.00047 -0.00084 -0.00131 -1.63964 D2 1.50326 -0.00001 -0.00047 -0.00084 -0.00130 1.50195 D3 1.63834 0.00001 0.00047 0.00084 0.00130 1.63964 D4 -1.50326 0.00001 0.00047 0.00084 0.00131 -1.50195 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 1.50326 -0.00001 -0.00047 -0.00084 -0.00130 1.50195 D10 -1.50326 0.00001 0.00047 0.00084 0.00131 -1.50195 D11 -1.63833 -0.00001 -0.00047 -0.00084 -0.00131 -1.63964 D12 1.63834 0.00001 0.00047 0.00084 0.00130 1.63964 Item Value Threshold Converged? Maximum Force 0.001683 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.003207 0.001800 NO RMS Displacement 0.001373 0.001200 NO Predicted change in Energy=-3.938296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582531 1.007714 0.019811 2 1 0 -0.335544 1.339802 -0.427615 3 1 0 1.500615 1.339776 -0.427616 4 6 0 0.582518 0.043175 1.050320 5 1 0 0.582523 0.408143 2.066110 6 6 0 0.582498 -1.348822 1.050320 7 1 0 0.582494 -1.713790 2.066110 8 6 0 0.582485 -2.313362 0.019811 9 1 0 1.500560 -2.645450 -0.427615 10 1 0 -0.335599 -2.645424 -0.427616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073934 0.000000 3 H 1.073934 1.836159 0.000000 4 C 1.411483 2.169878 2.169878 0.000000 5 H 2.132329 2.815937 2.815938 1.079366 0.000000 6 C 2.572006 3.202467 3.202467 1.391997 2.029472 7 H 3.404986 4.047948 4.047948 2.029472 2.121933 8 C 3.321077 3.793228 3.793228 2.572006 3.404986 9 H 3.793228 4.387883 3.985227 3.202467 4.047948 10 H 3.793228 3.985227 4.387882 3.202467 4.047948 6 7 8 9 10 6 C 0.000000 7 H 1.079366 0.000000 8 C 1.411483 2.132329 0.000000 9 H 2.169878 2.815937 1.073934 0.000000 10 H 2.169878 2.815938 1.073934 1.836159 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.660538 -0.488967 2 1 0 -0.918080 1.992614 -0.936392 3 1 0 0.918079 1.992613 -0.936394 4 6 0 0.000000 0.695998 0.541542 5 1 0 0.000000 1.060966 1.557333 6 6 0 0.000000 -0.695998 0.541542 7 1 0 0.000000 -1.060966 1.557333 8 6 0 0.000000 -1.660538 -0.488967 9 1 0 0.918080 -1.992614 -0.936392 10 1 0 -0.918079 -1.992613 -0.936394 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5518338 5.0803952 4.3094949 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6839873203 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) 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 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.799558920 A.U. after 9 cycles Convg = 0.2119D-08 -V/T = 2.0018 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 -0.000000065 -0.000201981 0.000216816 2 1 0.000027678 0.000040254 -0.000023179 3 1 -0.000027629 0.000040275 -0.000023166 4 6 0.000000009 0.000630752 -0.000237913 5 1 0.000000025 -0.000009149 0.000067443 6 6 -0.000000009 -0.000630752 -0.000237913 7 1 -0.000000025 0.000009149 0.000067443 8 6 0.000000065 0.000201981 0.000216816 9 1 -0.000027678 -0.000040254 -0.000023179 10 1 0.000027629 -0.000040275 -0.000023166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630752 RMS 0.000191961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000500151 RMS 0.000109106 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.97D-06 DEPred=-3.94D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 6.36D-03 DXNew= 8.4853D-01 1.9079D-02 Trust test= 1.26D+00 RLast= 6.36D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.02167 0.02167 0.02227 0.02351 0.02351 Eigenvalues --- 0.02447 0.02558 0.11541 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16477 0.22000 0.30423 Eigenvalues --- 0.32330 0.32530 0.34360 0.34430 0.34430 Eigenvalues --- 0.34430 0.40530 0.46613 0.522121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.04005462D-07. DIIS coeffs: 1.37121 -0.39188 0.02067 Iteration 1 RMS(Cart)= 0.00057001 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.62D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02944 0.00000 0.00001 0.00000 0.00001 2.02945 R2 2.02944 0.00000 0.00001 0.00000 0.00001 2.02945 R3 2.66732 -0.00021 -0.00047 -0.00032 -0.00079 2.66653 R4 2.03971 0.00006 -0.00015 0.00025 0.00010 2.03981 R5 2.63049 0.00050 0.00134 0.00022 0.00156 2.63205 R6 2.03971 0.00006 -0.00015 0.00025 0.00010 2.03981 R7 2.66732 -0.00021 -0.00047 -0.00032 -0.00079 2.66653 R8 2.02944 0.00000 0.00001 0.00000 0.00001 2.02945 R9 2.02944 0.00000 0.00001 0.00000 0.00001 2.02945 A1 2.05062 -0.00007 -0.00001 -0.00046 -0.00047 2.05015 A2 2.11236 0.00004 -0.00004 0.00031 0.00027 2.11262 A3 2.11236 0.00004 -0.00004 0.00031 0.00027 2.11262 A4 2.04432 -0.00002 0.00048 0.00026 0.00073 2.04505 A5 2.32314 0.00010 -0.00025 0.00038 0.00012 2.32326 A6 1.91573 -0.00008 -0.00023 -0.00063 -0.00086 1.91487 A7 1.91573 -0.00008 -0.00023 -0.00063 -0.00086 1.91487 A8 2.32314 0.00010 -0.00025 0.00038 0.00012 2.32326 A9 2.04432 -0.00002 0.00048 0.00026 0.00073 2.04505 A10 2.11236 0.00004 -0.00004 0.00031 0.00027 2.11262 A11 2.11236 0.00004 -0.00004 0.00031 0.00027 2.11262 A12 2.05062 -0.00007 -0.00001 -0.00046 -0.00047 2.05015 D1 -1.63964 0.00001 -0.00038 0.00065 0.00027 -1.63937 D2 1.50195 0.00001 -0.00038 0.00065 0.00027 1.50223 D3 1.63964 -0.00001 0.00038 -0.00065 -0.00027 1.63937 D4 -1.50195 -0.00001 0.00038 -0.00065 -0.00027 -1.50223 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.50195 0.00001 -0.00038 0.00065 0.00027 1.50223 D10 -1.50195 -0.00001 0.00038 -0.00065 -0.00027 -1.50223 D11 -1.63964 0.00001 -0.00038 0.00065 0.00027 -1.63937 D12 1.63964 -0.00001 0.00038 -0.00065 -0.00027 1.63937 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-6.909378D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582531 1.007967 0.019892 2 1 0 -0.335417 1.340469 -0.427497 3 1 0 1.500489 1.340444 -0.427496 4 6 0 0.582518 0.043587 1.049978 5 1 0 0.582522 0.407703 2.066132 6 6 0 0.582499 -1.349235 1.049978 7 1 0 0.582494 -1.713351 2.066132 8 6 0 0.582485 -2.313614 0.019892 9 1 0 1.500433 -2.646117 -0.427497 10 1 0 -0.335472 -2.646092 -0.427496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.073938 1.835906 0.000000 4 C 1.411065 2.169663 2.169663 0.000000 5 H 2.132467 2.816176 2.816176 1.079421 0.000000 6 C 2.572446 3.203125 3.203125 1.392822 2.029630 7 H 3.404800 4.048032 4.048031 2.029630 2.121054 8 C 3.321581 3.794078 3.794078 2.572446 3.404800 9 H 3.794078 4.388988 3.986561 3.203125 4.048032 10 H 3.794078 3.986561 4.388989 3.203125 4.048031 6 7 8 9 10 6 C 0.000000 7 H 1.079421 0.000000 8 C 1.411065 2.132467 0.000000 9 H 2.169663 2.816176 1.073938 0.000000 10 H 2.169663 2.816176 1.073938 1.835906 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.660791 -0.488799 2 1 0 0.917953 -1.993280 -0.936187 3 1 0 -0.917953 -1.993281 -0.936187 4 6 0 0.000000 -0.696411 0.541287 5 1 0 0.000000 -1.060527 1.557441 6 6 0 0.000000 0.696411 0.541287 7 1 0 0.000000 1.060527 1.557441 8 6 0 0.000000 1.660791 -0.488799 9 1 0 -0.917953 1.993280 -0.936187 10 1 0 0.917953 1.993281 -0.936187 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5621582 5.0782614 4.3083441 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6787698953 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) 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 ints in memory in canonical form, NReq=1517772. SCF Done: E(RHF) = -153.799559660 A.U. after 14 cycles Convg = 0.1933D-08 -V/T = 2.0018 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 0.000000000 -0.000052593 0.000062722 2 1 0.000003558 0.000013790 -0.000012721 3 1 -0.000003565 0.000013790 -0.000012722 4 6 0.000000008 0.000021340 -0.000033436 5 1 0.000000008 0.000011772 -0.000003843 6 6 -0.000000008 -0.000021340 -0.000033436 7 1 -0.000000008 -0.000011772 -0.000003843 8 6 0.000000000 0.000052593 0.000062722 9 1 -0.000003558 -0.000013790 -0.000012721 10 1 0.000003565 -0.000013790 -0.000012722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062722 RMS 0.000024706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044308 RMS 0.000014446 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.40D-07 DEPred=-6.91D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.76D-03 DXMaxT set to 5.05D-01 Eigenvalues --- 0.02167 0.02167 0.02226 0.02351 0.02351 Eigenvalues --- 0.02399 0.02558 0.11665 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.29763 Eigenvalues --- 0.32525 0.32530 0.33550 0.34430 0.34430 Eigenvalues --- 0.34430 0.38005 0.46613 0.550821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.35844715D-08. DIIS coeffs: 1.10556 -0.12721 0.01149 0.01016 Iteration 1 RMS(Cart)= 0.00010291 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.13D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02945 0.00001 -0.00001 0.00003 0.00002 2.02947 R2 2.02945 0.00001 -0.00001 0.00003 0.00002 2.02947 R3 2.66653 -0.00004 -0.00004 -0.00008 -0.00012 2.66640 R4 2.03981 0.00000 0.00003 -0.00003 0.00000 2.03981 R5 2.63205 0.00001 0.00008 -0.00005 0.00003 2.63209 R6 2.03981 0.00000 0.00003 -0.00003 0.00000 2.03981 R7 2.66653 -0.00004 -0.00004 -0.00008 -0.00012 2.66640 R8 2.02945 0.00001 -0.00001 0.00003 0.00002 2.02947 R9 2.02945 0.00001 -0.00001 0.00003 0.00002 2.02947 A1 2.05015 -0.00002 -0.00006 -0.00010 -0.00016 2.04999 A2 2.11262 0.00001 0.00004 0.00005 0.00009 2.11272 A3 2.11262 0.00001 0.00004 0.00005 0.00009 2.11272 A4 2.04505 -0.00002 -0.00005 -0.00002 -0.00007 2.04498 A5 2.32326 0.00001 0.00005 -0.00002 0.00004 2.32330 A6 1.91487 0.00001 0.00000 0.00004 0.00004 1.91491 A7 1.91487 0.00001 0.00000 0.00004 0.00004 1.91491 A8 2.32326 0.00001 0.00005 -0.00002 0.00004 2.32330 A9 2.04505 -0.00002 -0.00005 -0.00002 -0.00007 2.04498 A10 2.11262 0.00001 0.00004 0.00005 0.00009 2.11272 A11 2.11262 0.00001 0.00004 0.00005 0.00009 2.11272 A12 2.05015 -0.00002 -0.00006 -0.00010 -0.00016 2.04999 D1 -1.63937 0.00000 0.00011 -0.00003 0.00008 -1.63929 D2 1.50223 0.00000 0.00011 -0.00003 0.00008 1.50230 D3 1.63937 0.00000 -0.00011 0.00003 -0.00008 1.63929 D4 -1.50223 0.00000 -0.00011 0.00003 -0.00008 -1.50230 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 1.50223 0.00000 0.00011 -0.00003 0.00008 1.50230 D10 -1.50223 0.00000 -0.00011 0.00003 -0.00008 -1.50230 D11 -1.63937 0.00000 0.00011 -0.00003 0.00008 -1.63929 D12 1.63937 0.00000 -0.00011 0.00003 -0.00008 1.63929 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.420621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0739 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4111 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0794 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3928 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0794 -DE/DX = 0.0 ! ! R7 R(6,8) 1.4111 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0739 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4651 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.0445 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.0445 -DE/DX = 0.0 ! ! A4 A(1,4,5) 117.1729 -DE/DX = 0.0 ! ! A5 A(1,4,6) 133.1131 -DE/DX = 0.0 ! ! A6 A(5,4,6) 109.714 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.714 -DE/DX = 0.0 ! ! A8 A(4,6,8) 133.1131 -DE/DX = 0.0 ! ! A9 A(7,6,8) 117.1729 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.0445 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.0445 -DE/DX = 0.0 ! ! A12 A(9,8,10) 117.4651 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -93.9288 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 86.0712 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 93.9288 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -86.0712 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 86.0712 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -86.0712 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -93.9288 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 93.9288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.582531 1.007967 0.019892 2 1 0 -0.335417 1.340469 -0.427497 3 1 0 1.500489 1.340444 -0.427496 4 6 0 0.582518 0.043587 1.049978 5 1 0 0.582522 0.407703 2.066132 6 6 0 0.582499 -1.349235 1.049978 7 1 0 0.582494 -1.713351 2.066132 8 6 0 0.582485 -2.313614 0.019892 9 1 0 1.500433 -2.646117 -0.427497 10 1 0 -0.335472 -2.646092 -0.427496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073938 0.000000 3 H 1.073938 1.835906 0.000000 4 C 1.411065 2.169663 2.169663 0.000000 5 H 2.132467 2.816176 2.816176 1.079421 0.000000 6 C 2.572446 3.203125 3.203125 1.392822 2.029630 7 H 3.404800 4.048032 4.048031 2.029630 2.121054 8 C 3.321581 3.794078 3.794078 2.572446 3.404800 9 H 3.794078 4.388988 3.986561 3.203125 4.048032 10 H 3.794078 3.986561 4.388989 3.203125 4.048031 6 7 8 9 10 6 C 0.000000 7 H 1.079421 0.000000 8 C 1.411065 2.132467 0.000000 9 H 2.169663 2.816176 1.073938 0.000000 10 H 2.169663 2.816176 1.073938 1.835906 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.660791 -0.488799 2 1 0 0.917953 -1.993280 -0.936187 3 1 0 -0.917953 -1.993281 -0.936187 4 6 0 0.000000 -0.696411 0.541287 5 1 0 0.000000 -1.060527 1.557441 6 6 0 0.000000 0.696411 0.541287 7 1 0 0.000000 1.060527 1.557441 8 6 0 0.000000 1.660791 -0.488799 9 1 0 -0.917953 1.993280 -0.936187 10 1 0 0.917953 1.993281 -0.936187 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5621582 5.0782614 4.3083441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) Virtual (A) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19159 -11.19112 -11.17279 -11.17268 -1.07863 Alpha occ. eigenvalues -- -0.97169 -0.86319 -0.72030 -0.63063 -0.60140 Alpha occ. eigenvalues -- -0.58834 -0.58231 -0.51653 -0.34366 -0.19086 Alpha virt. eigenvalues -- -0.00886 0.15827 0.30230 0.31407 0.32089 Alpha virt. eigenvalues -- 0.37642 0.38976 0.41532 0.48817 0.56280 Alpha virt. eigenvalues -- 0.62957 0.91697 0.96342 0.96533 0.99963 Alpha virt. eigenvalues -- 1.04414 1.05415 1.05986 1.12523 1.12526 Alpha virt. eigenvalues -- 1.13764 1.16373 1.29383 1.35269 1.36421 Alpha virt. eigenvalues -- 1.36493 1.37230 1.38708 1.65257 1.74393 Alpha virt. eigenvalues -- 1.83023 1.88587 2.10067 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.364135 0.388015 0.388015 0.433175 -0.042554 -0.087953 2 H 0.388015 0.460928 -0.023180 -0.051680 0.001197 -0.000330 3 H 0.388015 -0.023180 0.460928 -0.051680 0.001197 -0.000330 4 C 0.433175 -0.051680 -0.051680 5.541919 0.428783 0.190485 5 H -0.042554 0.001197 0.001197 0.428783 0.443760 -0.087045 6 C -0.087953 -0.000330 -0.000330 0.190485 -0.087045 5.541919 7 H 0.000705 -0.000044 -0.000044 -0.087045 -0.012992 0.428783 8 C -0.041713 -0.000010 -0.000010 -0.087953 0.000705 0.433175 9 H -0.000010 -0.000031 0.000077 -0.000330 -0.000044 -0.051680 10 H -0.000010 0.000077 -0.000031 -0.000330 -0.000044 -0.051680 7 8 9 10 1 C 0.000705 -0.041713 -0.000010 -0.000010 2 H -0.000044 -0.000010 -0.000031 0.000077 3 H -0.000044 -0.000010 0.000077 -0.000031 4 C -0.087045 -0.087953 -0.000330 -0.000330 5 H -0.012992 0.000705 -0.000044 -0.000044 6 C 0.428783 0.433175 -0.051680 -0.051680 7 H 0.443760 -0.042554 0.001197 0.001197 8 C -0.042554 5.364135 0.388015 0.388015 9 H 0.001197 0.388015 0.460928 -0.023180 10 H 0.001197 0.388015 -0.023180 0.460928 Mulliken atomic charges: 1 1 C -0.401805 2 H 0.225058 3 H 0.225058 4 C -0.315345 5 H 0.267035 6 C -0.315345 7 H 0.267035 8 C -0.401805 9 H 0.225058 10 H 0.225058 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048310 4 C -0.048310 6 C -0.048310 8 C 0.048310 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 325.0051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0731 Tot= 0.0731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.1412 YY= -26.2358 ZZ= -23.7032 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7811 YY= -0.8757 ZZ= 1.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.8181 XYY= 0.0000 XXY= 0.0000 XXZ= -3.2777 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.5752 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.6218 YYYY= -336.0730 ZZZZ= -88.0321 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -53.2796 XXZZ= -21.8409 YYZZ= -61.3399 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.026787698953D+02 E-N=-5.628533755871D+02 KE= 1.535281907955D+02 Symmetry A KE= 7.581647243051D+01 Symmetry B KE= 7.771171836501D+01 1|1|UNPC-CH-135-26|FOpt|RHF|3-21G|C4H6|LW507|19-Feb-2010|0||# opt=noei gen hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.582531010 8,1.007966557,0.0198920462|H,-0.3354171982,1.3404690545,-0.4274966656| H,1.500488606,1.3404439487,-0.4274960897|C,0.5825176056,0.043587111,1. 0499780727|H,0.5825224485,0.4077030398,2.0661318164|C,0.5824986764,-1. 349235041,1.0499780727|H,0.5824938361,-1.7133509698,2.0661318164|C,0.5 824852686,-2.313614487,0.0198920462|H,1.5004334765,-2.6461169845,-0.42 74966679|H,-0.3354723277,-2.6460918787,-0.4274960874||Version=IA32W-G0 9RevA.02|State=1-A|HF=-153.7995597|RMSD=1.933e-009|RMSF=2.471e-005|Dip ole=0.,0.,-0.0287506|Quadrupole=-0.5807465,-0.6510929,1.2318394,-0.000 0005,0.,0.|PG=C02 [X(C4H6)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 19 20:37:45 2010.