Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64845/Gau-7405.inp -scrdir=/home/scan-user-1/run/64845/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 7406. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2848274.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.37664 1.8255 0.0239 H -2.77176 2.87043 0.0239 C -2.92162 1.10545 -1.22355 H -2.9559 0.05175 -1.04067 H -3.90704 1.46224 -1.43931 H -1.30664 1.8255 0.0239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.191 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.7128 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.7248 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,3,5) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -154.0996 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -34.0996 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 84.4082 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -155.5918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.376645 1.825501 0.023897 2 1 0 -2.771759 2.870432 0.023897 3 6 0 -2.921620 1.105446 -1.223549 4 1 0 -2.955900 0.051749 -1.040667 5 1 0 -3.907036 1.462242 -1.439311 6 1 0 -1.306645 1.825501 0.023897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 C 1.540000 2.166508 0.000000 4 H 2.148263 3.018639 1.070000 0.000000 5 H 2.148263 2.326549 1.070000 1.747303 0.000000 6 H 1.070000 1.799567 2.163966 2.645664 3.005823 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755366 -0.034960 0.143830 2 1 0 1.159254 0.982226 -0.080231 3 6 0 -0.757038 -0.026346 -0.146270 4 1 0 -1.238838 -0.772819 0.450008 5 1 0 -1.160442 0.935622 0.092023 6 1 0 1.250059 -0.777194 -0.447159 --------------------------------------------------------------------- Rotational constants (GHZ): 128.9923415 24.6730195 22.2320968 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3789990078 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.4941211409 A.U. after 12 cycles Convg = 0.5549D-08 -V/T = 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.20498 -11.19913 -1.00087 -0.81207 -0.61895 Alpha occ. eigenvalues -- -0.51969 -0.51000 -0.34831 Alpha virt. eigenvalues -- 0.07664 0.28388 0.33053 0.34263 0.38243 Alpha virt. eigenvalues -- 0.42934 0.91201 0.96660 0.99965 1.02464 Alpha virt. eigenvalues -- 1.05619 1.09276 1.26291 1.33817 1.36025 Alpha virt. eigenvalues -- 1.38725 1.78810 2.00877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360442 0.365118 0.440265 -0.051695 -0.049093 0.364658 2 H 0.365118 0.527010 -0.049963 0.003257 -0.004977 -0.035493 3 C 0.440265 -0.049963 5.363239 0.365183 0.367931 -0.049489 4 H -0.051695 0.003257 0.365183 0.492858 -0.039017 -0.001276 5 H -0.049093 -0.004977 0.367931 -0.039017 0.514627 0.003095 6 H 0.364658 -0.035493 -0.049489 -0.001276 0.003095 0.484815 Mulliken atomic charges: 1 1 C -0.429695 2 H 0.195048 3 C -0.437166 4 H 0.230689 5 H 0.207433 6 H 0.233691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000956 3 C 0.000956 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 89.4496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= 0.2214 Z= 0.0168 Tot= 0.2220 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9337 YY= -13.2324 ZZ= -15.5050 XY= -0.0795 XZ= -1.3466 YZ= 0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9566 YY= 0.6580 ZZ= -1.6146 XY= -0.0795 XZ= -1.3466 YZ= 0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1893 YYY= 0.9212 ZZZ= 0.0372 XYY= 0.0382 XXY= 0.0243 XXZ= 0.0013 XZZ= -0.0549 YZZ= -0.2755 YYZ= -0.0014 XYZ= 0.7761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.9208 YYYY= -25.6200 ZZZZ= -19.8532 XXXY= -0.3552 XXXZ= -2.9759 YYYX= -0.0915 YYYZ= 0.0170 ZZZX= -1.9059 ZZZY= 0.0137 XXYY= -15.5467 XXZZ= -15.9483 YYZZ= -7.6503 XXYZ= 0.0287 YYXZ= -1.6256 ZZXY= -0.0831 N-N= 3.137899900785D+01 E-N=-2.423821269036D+02 KE= 7.706384676227D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.029787813 0.011582566 -0.161086263 2 1 0.007916816 -0.019918625 0.015257768 3 6 -0.006268763 0.038466821 0.158759539 4 1 0.024548242 -0.016849466 -0.031481312 5 1 -0.005404471 0.004325778 -0.016943129 6 1 0.008995989 -0.017607074 0.035493398 ------------------------------------------------------------------- Cartesian Forces: Max 0.161086263 RMS 0.056886519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106061144 RMS 0.037688184 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31856 R2 0.00000 0.28519 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00237 D2 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.04983 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.28519 0.31856 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-8.91011853D-02 EMin= 2.36824132D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.06430452 RMS(Int)= 0.01641690 Iteration 2 RMS(Cart)= 0.01106586 RMS(Int)= 0.00867366 Iteration 3 RMS(Cart)= 0.00021740 RMS(Int)= 0.00867167 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00867167 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00867167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.02143 0.00000 -0.03320 -0.03320 2.07789 R2 2.91018 -0.10606 0.00000 -0.17894 -0.17894 2.73124 R3 2.02201 0.00900 0.00000 0.01231 0.01231 2.03432 R4 2.02201 0.01043 0.00000 0.01427 0.01427 2.03628 R5 2.02201 0.00984 0.00000 0.01346 0.01346 2.03547 A1 1.88829 0.02661 0.00000 0.09026 0.07943 1.96772 A2 1.93230 -0.00240 0.00000 0.03756 0.02236 1.95466 A3 1.93251 0.04316 0.00000 0.13123 0.12085 2.05337 A4 1.91063 0.04603 0.00000 0.14001 0.12946 2.04010 A5 1.91063 0.02269 0.00000 0.08085 0.06997 1.98061 A6 1.91063 0.00105 0.00000 0.04932 0.03377 1.94441 D1 -2.68955 -0.01302 0.00000 -0.08619 -0.08636 -2.77591 D2 -0.59515 0.03034 0.00000 0.10946 0.11947 -0.47568 D3 1.47320 -0.05385 0.00000 -0.27177 -0.28179 1.19141 D4 -2.71559 -0.01049 0.00000 -0.07612 -0.07595 -2.79154 Item Value Threshold Converged? Maximum Force 0.106061 0.000450 NO RMS Force 0.037688 0.000300 NO Maximum Displacement 0.141783 0.001800 NO RMS Displacement 0.070710 0.001200 NO Predicted change in Energy=-4.715684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375326 1.850645 -0.051131 2 1 0 -2.752464 2.881538 0.012752 3 6 0 -2.952830 1.111563 -1.150751 4 1 0 -2.918178 0.036465 -1.086888 5 1 0 -3.933371 1.457266 -1.432221 6 1 0 -1.307436 1.803395 0.076402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099570 0.000000 3 C 1.445309 2.127603 0.000000 4 H 2.158409 3.054686 1.077551 0.000000 5 H 2.118882 2.347560 1.077124 1.780041 0.000000 6 H 1.076515 1.804037 2.166069 2.658905 3.048160 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713018 -0.024754 0.113998 2 1 0 1.172460 0.961258 -0.046460 3 6 0 -0.713897 -0.020343 -0.115804 4 1 0 -1.283199 -0.814224 0.338910 5 1 0 -1.172873 0.939300 0.053377 6 1 0 1.288887 -0.815746 -0.334991 --------------------------------------------------------------------- Rotational constants (GHZ): 137.8449580 26.7780876 23.4574639 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2015688468 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5434945906 A.U. after 12 cycles Convg = 0.3856D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.016969666 0.003165688 -0.126484999 2 1 0.003716505 -0.013555613 0.009481443 3 6 -0.008067854 0.028211662 0.125100424 4 1 0.023014316 -0.001419561 -0.024673552 5 1 0.001639728 0.001721461 -0.010399253 6 1 -0.003333030 -0.018123637 0.026975937 ------------------------------------------------------------------- Cartesian Forces: Max 0.126484999 RMS 0.044357479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.089703060 RMS 0.029015243 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.94D-02 DEPred=-4.72D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2896D+00 Trust test= 1.05D+00 RLast= 4.30D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31666 R2 -0.02217 0.15163 R3 -0.00201 0.00382 0.37611 R4 -0.00238 0.00431 0.00448 0.37756 R5 -0.00159 0.00541 0.00354 0.00416 0.37557 A1 0.00085 0.02371 0.00390 0.00461 0.00336 A2 0.00269 0.01168 -0.00145 -0.00168 -0.00152 A3 -0.00094 0.03150 0.00826 0.00974 0.00737 A4 -0.00071 0.03436 0.00854 0.01006 0.00759 A5 0.00103 0.02146 0.00314 0.00372 0.00268 A6 0.00272 0.01489 -0.00079 -0.00090 -0.00094 D1 0.00097 0.00162 -0.00108 -0.00127 -0.00104 D2 -0.00251 -0.00463 0.00271 0.00317 0.00262 D3 0.00375 0.00651 -0.00414 -0.00485 -0.00400 D4 0.00027 0.00025 -0.00035 -0.00041 -0.00033 A1 A2 A3 A4 A5 A1 0.16115 A2 -0.00337 0.15929 A3 0.00512 -0.00535 0.17399 A4 0.00503 -0.00571 0.01415 0.17429 A5 0.00058 -0.00294 0.00372 0.00361 0.16016 A6 -0.00306 -0.00120 -0.00435 -0.00471 -0.00274 D1 -0.00150 0.00015 -0.00280 -0.00293 -0.00125 D2 0.00384 -0.00033 0.00712 0.00745 0.00322 D3 -0.00578 0.00055 -0.01079 -0.01129 -0.00484 D4 -0.00045 0.00008 -0.00086 -0.00090 -0.00037 A6 D1 D2 D3 D4 A6 0.15837 D1 -0.00009 0.00262 D2 0.00028 -0.00062 0.00390 D3 -0.00036 0.00097 -0.00238 0.00605 D4 0.00000 0.00009 -0.00022 0.00034 0.00240 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.03030 0.04057 0.13414 0.16000 Eigenvalues --- 0.16000 0.16017 0.20377 0.31958 0.37229 Eigenvalues --- 0.37230 0.38818 RFO step: Lambda=-1.57409113D-02 EMin= 2.47372238D-03 Quartic linear search produced a step of 1.71779. Iteration 1 RMS(Cart)= 0.06748963 RMS(Int)= 0.11635846 Iteration 2 RMS(Cart)= 0.07236378 RMS(Int)= 0.05485108 Iteration 3 RMS(Cart)= 0.05529934 RMS(Int)= 0.03211638 Iteration 4 RMS(Cart)= 0.00022546 RMS(Int)= 0.03211356 Iteration 5 RMS(Cart)= 0.00001396 RMS(Int)= 0.03211355 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.03211355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07789 -0.01343 -0.05703 -0.00668 -0.06370 2.01418 R2 2.73124 -0.08970 -0.30738 -0.23998 -0.54737 2.18387 R3 2.03432 0.00068 0.02115 -0.03179 -0.01064 2.02368 R4 2.03628 0.00069 0.02451 -0.03754 -0.01303 2.02325 R5 2.03547 0.00178 0.02312 -0.02753 -0.00440 2.03107 A1 1.96772 0.01454 0.13644 0.00226 0.08939 2.05711 A2 1.95466 -0.00161 0.03840 0.05748 0.04211 1.99677 A3 2.05337 0.02096 0.20760 -0.06485 0.09396 2.14733 A4 2.04010 0.02277 0.22239 -0.07269 0.10343 2.14353 A5 1.98061 0.01254 0.12020 0.00251 0.07587 2.05648 A6 1.94441 -0.00005 0.05802 0.03685 0.04304 1.98745 D1 -2.77591 -0.01115 -0.14835 0.00282 -0.14585 -2.92176 D2 -0.47568 0.02575 0.20523 -0.01354 0.21098 -0.26470 D3 1.19141 -0.04673 -0.48405 -0.02009 -0.52344 0.66797 D4 -2.79154 -0.00983 -0.13047 -0.03646 -0.16661 -2.95815 Item Value Threshold Converged? Maximum Force 0.089703 0.000450 NO RMS Force 0.029015 0.000300 NO Maximum Displacement 0.302977 0.001800 NO RMS Displacement 0.167817 0.001200 NO Predicted change in Energy=-6.377017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416637 1.832687 -0.211459 2 1 0 -2.775508 2.825511 -0.064598 3 6 0 -2.948928 1.177142 -1.000423 4 1 0 -2.791696 0.121003 -1.078854 5 1 0 -3.909682 1.501521 -1.356672 6 1 0 -1.397155 1.683008 0.080170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065859 0.000000 3 C 1.155654 1.903408 0.000000 4 H 1.955225 2.888484 1.070655 0.000000 5 H 1.910593 2.169967 1.074795 1.798028 0.000000 6 H 1.070886 1.796143 1.957443 2.393312 2.900042 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574817 -0.009407 0.059268 2 1 0 1.079749 0.927136 -0.003880 3 6 0 -0.574292 -0.012841 -0.063505 4 1 0 -1.180936 -0.861737 0.176626 5 1 0 -1.090131 0.926757 0.015544 6 1 0 1.188173 -0.858668 -0.162868 --------------------------------------------------------------------- Rotational constants (GHZ): 150.3580431 38.0766580 30.8853202 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 36.3433348098 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5376158305 A.U. after 11 cycles Convg = 0.4717D-08 -V/T = 1.9920 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.187024881 0.221700538 0.188368279 2 1 0.002945328 0.010741463 0.013716055 3 6 -0.199392613 -0.215005476 -0.189587079 4 1 0.013560291 -0.002389724 -0.022718153 5 1 -0.002086330 -0.006079635 -0.013070983 6 1 -0.002051557 -0.008967167 0.023291881 ------------------------------------------------------------------- Cartesian Forces: Max 0.221700538 RMS 0.116284436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.367184975 RMS 0.095840352 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.88D-03 DEPred=-6.38D-02 R=-9.22D-02 Trust test=-9.22D-02 RLast= 8.42D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31681 R2 0.00506 0.83821 R3 -0.00173 0.01110 0.37619 R4 -0.00213 0.01184 0.00455 0.37764 R5 -0.00133 0.01009 0.00359 0.00422 0.37559 A1 0.00227 0.03598 0.00405 0.00479 0.00336 A2 0.00142 -0.00769 -0.00166 -0.00192 -0.00161 A3 -0.00061 0.01811 0.00813 0.00963 0.00720 A4 -0.00031 0.02150 0.00842 0.00997 0.00742 A5 0.00223 0.03407 0.00329 0.00389 0.00270 A6 0.00119 -0.00753 -0.00104 -0.00118 -0.00104 D1 0.00060 0.00115 -0.00109 -0.00129 -0.00102 D2 -0.00161 -0.00378 0.00273 0.00323 0.00255 D3 0.00257 0.00923 -0.00414 -0.00489 -0.00387 D4 0.00036 0.00430 -0.00031 -0.00037 -0.00030 A1 A2 A3 A4 A5 A1 0.16043 A2 -0.00322 0.15957 A3 0.00401 -0.00451 0.17344 A4 0.00389 -0.00486 0.01356 0.17365 A5 0.00011 -0.00292 0.00283 0.00269 0.15986 A6 -0.00283 -0.00091 -0.00332 -0.00367 -0.00267 D1 -0.00116 -0.00002 -0.00247 -0.00258 -0.00100 D2 0.00298 0.00011 0.00630 0.00659 0.00258 D3 -0.00444 -0.00021 -0.00964 -0.01009 -0.00382 D4 -0.00030 -0.00008 -0.00088 -0.00091 -0.00024 A6 D1 D2 D3 D4 A6 0.15867 D1 -0.00031 0.00249 D2 0.00084 -0.00030 0.00310 D3 -0.00133 0.00048 -0.00118 0.00429 D4 -0.00018 0.00006 -0.00015 0.00025 0.00242 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00985 0.01703 0.15898 0.15999 Eigenvalues --- 0.16000 0.18113 0.31665 0.37228 0.37230 Eigenvalues --- 0.38606 0.84217 RFO step: Lambda=-1.00244899D-01 EMin= 2.41213619D-03 Quartic linear search produced a step of -0.45334. Iteration 1 RMS(Cart)= 0.08830711 RMS(Int)= 0.07869347 Iteration 2 RMS(Cart)= 0.06588268 RMS(Int)= 0.00639622 Iteration 3 RMS(Cart)= 0.00328119 RMS(Int)= 0.00399619 Iteration 4 RMS(Cart)= 0.00002607 RMS(Int)= 0.00399607 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00399607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01418 0.01090 0.02888 -0.00860 0.02028 2.03446 R2 2.18387 0.36718 0.24815 0.12689 0.37503 2.55890 R3 2.02368 0.00564 0.00482 -0.00963 -0.00481 2.01887 R4 2.02325 0.00601 0.00591 -0.01200 -0.00609 2.01716 R5 2.03107 0.00436 0.00200 -0.00770 -0.00571 2.02536 A1 2.05711 0.01645 -0.04052 0.09268 0.04638 2.10349 A2 1.99677 -0.01117 -0.01909 0.03956 0.01467 2.01144 A3 2.14733 0.00626 -0.04260 0.06558 0.01721 2.16454 A4 2.14353 0.00815 -0.04689 0.07524 0.02157 2.16510 A5 2.05648 0.01625 -0.03440 0.09184 0.05066 2.10714 A6 1.98745 -0.01072 -0.01951 0.04252 0.01617 2.00363 D1 -2.92176 -0.00913 0.06612 -0.19406 -0.12808 -3.04984 D2 -0.26470 0.02055 -0.09565 0.31494 0.21988 -0.04481 D3 0.66797 -0.03633 0.23730 -0.71591 -0.47920 0.18877 D4 -2.95815 -0.00665 0.07553 -0.20692 -0.13124 -3.08939 Item Value Threshold Converged? Maximum Force 0.367185 0.000450 NO RMS Force 0.095840 0.000300 NO Maximum Displacement 0.194896 0.001800 NO RMS Displacement 0.152166 0.001200 NO Predicted change in Energy=-9.749524D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.337017 1.931939 -0.211073 2 1 0 -2.689522 2.928646 -0.007703 3 6 0 -3.050249 1.098974 -1.005484 4 1 0 -2.797006 0.076779 -1.179835 5 1 0 -3.994781 1.403456 -1.410270 6 1 0 -1.371029 1.701079 0.182528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076589 0.000000 3 C 1.354112 2.115039 0.000000 4 H 2.142828 3.085222 1.067433 0.000000 5 H 2.113185 2.448897 1.071775 1.802176 0.000000 6 H 1.068340 1.811501 2.143288 2.554955 3.083774 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.676990 -0.005672 0.012967 2 1 0 1.224262 0.921441 0.013194 3 6 0 -0.676782 -0.005105 -0.017391 4 1 0 -1.276761 -0.884419 0.061641 5 1 0 -1.224592 0.915935 -0.000350 6 1 0 1.275840 -0.888293 -0.047944 --------------------------------------------------------------------- Rotational constants (GHZ): 153.3131218 29.1900186 24.5476824 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2454826947 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5976841337 A.U. after 12 cycles Convg = 0.1553D-08 -V/T = 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.024521131 -0.020096291 -0.035326997 2 1 0.000061000 -0.001807440 -0.001394793 3 6 0.016091710 0.028121965 0.036890023 4 1 0.008798081 -0.001666091 -0.003231724 5 1 -0.000956032 0.002374401 -0.000546172 6 1 0.000526372 -0.006926544 0.003609663 ------------------------------------------------------------------- Cartesian Forces: Max 0.036890023 RMS 0.016377120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049766613 RMS 0.013380365 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 DE= -5.42D-02 DEPred=-9.75D-02 R= 5.56D-01 SS= 1.41D+00 RLast= 1.21D+00 DXNew= 4.2426D-01 3.6201D+00 Trust test= 5.56D-01 RLast= 1.21D+00 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31300 R2 -0.03550 0.47090 R3 -0.00108 0.01451 0.37628 R4 -0.00131 0.01587 0.00468 0.37780 R5 -0.00065 0.01573 0.00356 0.00419 0.37551 A1 0.00735 0.08809 0.00328 0.00384 0.00251 A2 0.00515 0.01890 -0.00157 -0.00177 -0.00196 A3 0.00530 0.08756 0.00675 0.00788 0.00599 A4 0.00600 0.09577 0.00693 0.00810 0.00613 A5 0.00679 0.08081 0.00260 0.00304 0.00194 A6 0.00552 0.02463 -0.00100 -0.00110 -0.00147 D1 0.00104 -0.00104 -0.00078 -0.00088 -0.00093 D2 -0.00360 -0.00204 0.00179 0.00198 0.00235 D3 0.00570 0.00443 -0.00255 -0.00279 -0.00350 D4 0.00105 0.00343 0.00003 0.00008 -0.00023 A1 A2 A3 A4 A5 A1 0.15372 A2 -0.00779 0.15858 A3 -0.00405 -0.01162 0.16496 A4 -0.00473 -0.01245 0.00449 0.16394 A5 -0.00592 -0.00702 -0.00443 -0.00507 0.15445 A6 -0.00818 -0.00231 -0.01147 -0.01237 -0.00747 D1 -0.00154 0.00094 -0.00386 -0.00407 -0.00134 D2 0.00496 -0.00259 0.01174 0.01240 0.00432 D3 -0.00748 0.00445 -0.01839 -0.01942 -0.00650 D4 -0.00098 0.00091 -0.00279 -0.00295 -0.00084 A6 D1 D2 D3 D4 A6 0.15677 D1 0.00069 0.00318 D2 -0.00187 -0.00253 0.01025 D3 0.00338 0.00421 -0.01313 0.02426 D4 0.00082 0.00086 -0.00272 0.00455 0.00334 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00241 0.00283 0.03078 0.15440 0.16000 Eigenvalues --- 0.16002 0.17734 0.30712 0.37222 0.37230 Eigenvalues --- 0.37867 0.50427 RFO step: Lambda=-5.60423366D-03 EMin= 2.41169246D-03 Quartic linear search produced a step of 0.23648. Iteration 1 RMS(Cart)= 0.07573871 RMS(Int)= 0.04036424 Iteration 2 RMS(Cart)= 0.02902666 RMS(Int)= 0.01507565 Iteration 3 RMS(Cart)= 0.00100985 RMS(Int)= 0.01502705 Iteration 4 RMS(Cart)= 0.00000815 RMS(Int)= 0.01502705 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.01502705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03446 -0.00196 -0.01027 -0.00772 -0.01799 2.01647 R2 2.55890 -0.04977 -0.04075 -0.08050 -0.12126 2.43764 R3 2.01887 0.00330 -0.00365 0.01458 0.01093 2.02980 R4 2.01716 0.00421 -0.00452 0.01797 0.01345 2.03061 R5 2.02536 0.00172 -0.00239 0.00920 0.00681 2.03217 A1 2.10349 0.00168 0.03211 0.01140 0.02279 2.12628 A2 2.01144 0.00383 0.01343 0.00854 0.00090 2.01234 A3 2.16454 -0.00523 0.02629 -0.04126 -0.03568 2.12886 A4 2.16510 -0.00522 0.02956 -0.03090 -0.02756 2.13754 A5 2.10714 0.00111 0.02992 0.01429 0.01799 2.12513 A6 2.00363 0.00473 0.01400 0.02479 0.01244 2.01607 D1 -3.04984 -0.00366 -0.06478 -0.28170 -0.34372 2.88962 D2 -0.04481 0.00243 0.10189 -0.20381 -0.10137 -0.14618 D3 0.18877 -0.00750 -0.23710 -0.00465 -0.24231 -0.05354 D4 -3.08939 -0.00141 -0.07044 0.07324 0.00005 -3.08935 Item Value Threshold Converged? Maximum Force 0.049767 0.000450 NO RMS Force 0.013380 0.000300 NO Maximum Displacement 0.172450 0.001800 NO RMS Displacement 0.099636 0.001200 NO Predicted change in Energy=-4.753727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382860 1.912836 -0.200149 2 1 0 -2.644965 2.941977 -0.096189 3 6 0 -3.072125 1.106051 -0.933613 4 1 0 -2.705750 0.140480 -1.230429 5 1 0 -4.012526 1.397625 -1.366130 6 1 0 -1.421378 1.641903 0.194674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067070 0.000000 3 C 1.289945 2.062613 0.000000 4 H 2.075327 3.023009 1.074550 0.000000 5 H 2.069001 2.422395 1.075379 1.818377 0.000000 6 H 1.074122 1.808856 2.070057 2.436144 3.034770 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.645497 0.002381 0.023178 2 1 0 1.206226 0.900912 -0.106672 3 6 0 -0.644385 -0.002250 0.011254 4 1 0 -1.217173 -0.906109 -0.086784 5 1 0 -1.213669 0.910048 0.002968 6 1 0 1.217946 -0.905637 -0.016106 --------------------------------------------------------------------- Rotational constants (GHZ): 151.6523251 31.6899981 26.2824772 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 34.1134106783 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5977930911 A.U. after 10 cycles Convg = 0.8730D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.029580710 0.022063479 0.007723402 2 1 -0.007061394 0.003050003 0.010099314 3 6 -0.019044875 -0.020603859 -0.026570384 4 1 -0.003551882 -0.003213490 0.007134113 5 1 0.000726581 -0.000386393 -0.000337984 6 1 -0.000649140 -0.000909740 0.001951540 ------------------------------------------------------------------- Cartesian Forces: Max 0.029580710 RMS 0.013240357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038067726 RMS 0.010739877 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.09D-04 DEPred=-4.75D-03 R= 2.29D-02 Trust test= 2.29D-02 RLast= 4.53D-01 DXMaxT set to 2.12D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31516 R2 -0.01840 0.49999 R3 -0.00139 0.01903 0.37586 R4 -0.00200 0.01849 0.00424 0.37741 R5 -0.00115 0.01388 0.00350 0.00418 0.37558 A1 0.00594 0.05668 0.00483 0.00582 0.00324 A2 0.00275 -0.01734 -0.00008 0.00030 -0.00105 A3 0.00375 0.03450 0.00967 0.01147 0.00717 A4 0.00461 0.04609 0.00969 0.01147 0.00723 A5 0.00509 0.04568 0.00429 0.00522 0.00277 A6 0.00319 -0.00695 0.00020 0.00064 -0.00067 D1 0.00711 0.06440 -0.00282 -0.00413 -0.00269 D2 -0.00132 0.03231 0.00038 0.00003 0.00149 D3 0.00754 0.00903 -0.00216 -0.00262 -0.00373 D4 -0.00089 -0.02305 0.00105 0.00154 0.00045 A1 A2 A3 A4 A5 A1 0.15074 A2 -0.00956 0.15839 A3 -0.01086 -0.01656 0.15040 A4 -0.01123 -0.01722 -0.00937 0.15076 A5 -0.00897 -0.00868 -0.01155 -0.01187 0.15135 A6 -0.00918 -0.00187 -0.01482 -0.01563 -0.00831 D1 -0.00213 -0.00292 -0.00151 -0.00163 -0.00254 D2 0.00660 -0.00245 0.01636 0.01687 0.00586 D3 -0.01058 0.00079 -0.02352 -0.02423 -0.00997 D4 -0.00184 0.00126 -0.00565 -0.00573 -0.00157 A6 D1 D2 D3 D4 A6 0.15768 D1 -0.00372 0.01733 D2 -0.00233 0.00119 0.01015 D3 0.00016 0.01100 -0.00967 0.02489 D4 0.00156 -0.00278 -0.00307 0.00186 0.00393 ITU= -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00526 0.02831 0.15430 0.15999 Eigenvalues --- 0.16004 0.17894 0.31462 0.37211 0.37228 Eigenvalues --- 0.37918 0.53431 RFO step: Lambda=-5.71873285D-03 EMin= 2.34374923D-03 Quartic linear search produced a step of -0.48232. Iteration 1 RMS(Cart)= 0.06229821 RMS(Int)= 0.12598598 Iteration 2 RMS(Cart)= 0.05717364 RMS(Int)= 0.05235480 Iteration 3 RMS(Cart)= 0.03582202 RMS(Int)= 0.02732270 Iteration 4 RMS(Cart)= 0.00156872 RMS(Int)= 0.02724254 Iteration 5 RMS(Cart)= 0.00006025 RMS(Int)= 0.02724244 Iteration 6 RMS(Cart)= 0.00000350 RMS(Int)= 0.02724244 Iteration 7 RMS(Cart)= 0.00000021 RMS(Int)= 0.02724244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01647 0.00566 0.00868 -0.00891 -0.00024 2.01623 R2 2.43764 0.03807 0.05849 -0.10788 -0.04940 2.38825 R3 2.02980 0.00037 -0.00527 0.01344 0.00817 2.03797 R4 2.03061 -0.00029 -0.00649 0.01561 0.00912 2.03973 R5 2.03217 -0.00060 -0.00329 0.00671 0.00343 2.03560 A1 2.12628 0.00203 -0.01099 0.06509 -0.00242 2.12386 A2 2.01234 -0.00009 -0.00043 0.04644 -0.01639 1.99594 A3 2.12886 -0.00009 0.01721 -0.01165 -0.05129 2.07758 A4 2.13754 -0.00008 0.01329 -0.03505 -0.03174 2.10580 A5 2.12513 0.00077 -0.00868 0.02464 0.00599 2.13112 A6 2.01607 -0.00010 -0.00600 0.02761 0.01142 2.02748 D1 2.88962 0.01317 0.16578 0.48752 0.64116 -2.75240 D2 -0.14618 0.00623 0.04889 0.28189 0.32040 0.17422 D3 -0.05354 0.00155 0.11687 -0.14215 -0.01491 -0.06844 D4 -3.08935 -0.00539 -0.00002 -0.34778 -0.33566 2.85818 Item Value Threshold Converged? Maximum Force 0.038068 0.000450 NO RMS Force 0.010740 0.000300 NO Maximum Displacement 0.303251 0.001800 NO RMS Displacement 0.148661 0.001200 NO Predicted change in Energy=-7.392003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310964 1.972686 -0.360622 2 1 0 -2.715577 2.882274 0.023186 3 6 0 -3.017440 1.157590 -1.019192 4 1 0 -2.733600 0.118904 -1.094186 5 1 0 -4.008636 1.405017 -1.360743 6 1 0 -1.453388 1.604402 0.179722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066944 0.000000 3 C 1.263806 2.037697 0.000000 4 H 2.037951 2.980781 1.079378 0.000000 5 H 2.050507 2.401988 1.077193 1.830533 0.000000 6 H 1.078445 1.802937 2.020717 2.338480 2.990331 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633153 0.006267 -0.054370 2 1 0 1.195746 0.885734 0.165620 3 6 0 -0.630248 0.001164 -0.022765 4 1 0 -1.173693 -0.921946 0.109874 5 1 0 -1.204252 0.907907 0.070408 6 1 0 1.164769 -0.916279 0.116905 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9282290 32.9707325 27.2282011 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 34.5023797191 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5886265651 A.U. after 11 cycles Convg = 0.4166D-08 -V/T = 1.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.033823080 0.030479880 0.071958700 2 1 0.005636586 0.014780041 -0.011280267 3 6 -0.051789328 -0.057253110 -0.034816869 4 1 0.000831329 0.004325418 -0.011113375 5 1 0.003785389 -0.000623968 -0.005804369 6 1 0.007712944 0.008291739 -0.008943820 ------------------------------------------------------------------- Cartesian Forces: Max 0.071958700 RMS 0.029059672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.087867101 RMS 0.024492146 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 9.17D-03 DEPred=-7.39D-03 R=-1.24D+00 Trust test=-1.24D+00 RLast= 7.96D-01 DXMaxT set to 1.06D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31129 R2 -0.04344 0.38857 R3 -0.00092 0.02042 0.37585 R4 -0.00086 0.02285 0.00420 0.37726 R5 -0.00016 0.01920 0.00341 0.00396 0.37535 A1 0.00651 0.06383 0.00465 0.00545 0.00302 A2 0.00552 -0.00262 -0.00031 -0.00032 -0.00169 A3 0.00582 0.05954 0.00904 0.01017 0.00639 A4 0.00445 0.05151 0.00950 0.01114 0.00713 A5 0.00453 0.04252 0.00434 0.00536 0.00290 A6 0.00331 -0.01076 0.00034 0.00087 -0.00060 D1 -0.00098 -0.03096 -0.00046 0.00079 0.00033 D2 -0.00342 0.00187 0.00118 0.00164 0.00240 D3 0.00403 -0.01109 -0.00182 -0.00174 -0.00289 D4 0.00159 0.02175 -0.00018 -0.00089 -0.00082 A1 A2 A3 A4 A5 A1 0.15090 A2 -0.01018 0.15662 A3 -0.01036 -0.01877 0.15196 A4 -0.01076 -0.01751 -0.00779 0.15158 A5 -0.00886 -0.00831 -0.01114 -0.01184 0.15128 A6 -0.00952 -0.00167 -0.01595 -0.01622 -0.00833 D1 -0.00394 0.00555 -0.00707 -0.00748 -0.00412 D2 0.00574 0.00010 0.01362 0.01463 0.00540 D3 -0.00989 0.00314 -0.02106 -0.02405 -0.01046 D4 -0.00021 -0.00231 -0.00037 -0.00195 -0.00094 A6 D1 D2 D3 D4 A6 0.15810 D1 0.00046 0.03707 D2 -0.00073 0.01112 0.01462 D3 0.00004 0.00151 -0.01242 0.02185 D4 -0.00114 -0.02207 -0.01129 0.00555 0.01869 ITU= -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.02502 0.05045 0.15115 0.15992 Eigenvalues --- 0.16015 0.17422 0.29789 0.36564 0.37219 Eigenvalues --- 0.37232 0.45324 RFO step: Lambda=-9.65250411D-03 EMin= 2.54918225D-03 Quartic linear search produced a step of -0.72773. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.628 Iteration 1 RMS(Cart)= 0.08084640 RMS(Int)= 0.04621834 Iteration 2 RMS(Cart)= 0.03228625 RMS(Int)= 0.00834291 Iteration 3 RMS(Cart)= 0.00182555 RMS(Int)= 0.00815008 Iteration 4 RMS(Cart)= 0.00000309 RMS(Int)= 0.00815008 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00815008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01623 0.00640 0.00017 0.02547 0.02564 2.04187 R2 2.38825 0.08787 0.03595 0.09886 0.13480 2.52305 R3 2.03797 -0.00118 -0.00595 -0.00430 -0.01025 2.02772 R4 2.03973 -0.00317 -0.00664 -0.00693 -0.01357 2.02616 R5 2.03560 -0.00179 -0.00249 -0.00589 -0.00838 2.02722 A1 2.12386 0.00505 0.00176 -0.01302 0.00636 2.13022 A2 1.99594 -0.00343 0.01193 0.00212 0.03168 2.02762 A3 2.07758 0.00986 0.03732 -0.00745 0.04749 2.12507 A4 2.10580 0.00571 0.02310 -0.00673 0.02101 2.12682 A5 2.13112 0.00130 -0.00436 -0.00833 -0.00804 2.12308 A6 2.02748 -0.00422 -0.00831 0.00941 0.00574 2.03323 D1 -2.75240 -0.02358 -0.46659 0.11957 -0.34681 -3.09922 D2 0.17422 -0.00835 -0.23317 0.08874 -0.14426 0.02996 D3 -0.06844 0.00449 0.01085 0.07397 0.08465 0.01621 D4 2.85818 0.01972 0.24427 0.04314 0.28721 -3.13780 Item Value Threshold Converged? Maximum Force 0.087867 0.000450 NO RMS Force 0.024492 0.000300 NO Maximum Displacement 0.225675 0.001800 NO RMS Displacement 0.102540 0.001200 NO Predicted change in Energy=-5.902412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340353 1.944039 -0.241200 2 1 0 -2.677981 2.944263 -0.010845 3 6 0 -3.067753 1.103359 -0.980623 4 1 0 -2.747467 0.098840 -1.175469 5 1 0 -4.010114 1.395430 -1.401879 6 1 0 -1.395938 1.654942 0.178180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080511 0.000000 3 C 1.335141 2.116913 0.000000 4 H 2.107928 3.075322 1.072197 0.000000 5 H 2.106241 2.471525 1.072757 1.823920 0.000000 6 H 1.073022 1.828035 2.107614 2.465857 3.065592 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666974 -0.001297 -0.003121 2 1 0 1.241709 0.913423 0.018593 3 6 0 -0.668164 0.000565 -0.001284 4 1 0 -1.235326 -0.909184 0.015706 5 1 0 -1.229699 0.914605 -0.005424 6 1 0 1.230459 -0.914456 -0.002447 --------------------------------------------------------------------- Rotational constants (GHZ): 150.3863642 30.0140686 25.0223244 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.4599526330 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.6003665960 A.U. after 11 cycles Convg = 0.4974D-08 -V/T = 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.015966992 -0.012493455 -0.011340064 2 1 0.001715687 -0.004483600 -0.003165602 3 6 0.013443351 0.017583912 0.015248008 4 1 0.001293272 -0.000146599 -0.001121039 5 1 -0.000596941 0.000009514 0.000307985 6 1 0.000111624 -0.000469772 0.000070711 ------------------------------------------------------------------- Cartesian Forces: Max 0.017583912 RMS 0.008494296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026683291 RMS 0.007069326 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 DE= -2.57D-03 DEPred=-5.90D-03 R= 4.36D-01 Trust test= 4.36D-01 RLast= 3.65D-01 DXMaxT set to 1.06D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32327 R2 0.02374 0.75455 R3 -0.00143 0.01726 0.37546 R4 -0.00205 0.01195 0.00431 0.37794 R5 -0.00014 0.01164 0.00418 0.00487 0.37571 A1 0.00351 0.04558 0.00201 0.00424 0.00462 A2 0.00021 -0.04994 -0.00067 0.00079 0.00007 A3 0.00398 0.02668 0.00937 0.01074 0.00636 A4 0.00284 0.04221 0.00877 0.01031 0.00656 A5 -0.00174 0.02707 0.00080 0.00299 0.00372 A6 -0.00344 -0.03072 -0.00280 -0.00076 0.00088 D1 0.00144 -0.00401 -0.00156 -0.00105 -0.00086 D2 0.00234 0.02140 0.00232 0.00256 0.00278 D3 0.00291 0.01003 -0.00397 -0.00473 -0.00474 D4 0.00381 0.03545 -0.00009 -0.00112 -0.00110 A1 A2 A3 A4 A5 A1 0.13511 A2 -0.01867 0.15430 A3 -0.01587 -0.02349 0.14327 A4 -0.01464 -0.02139 -0.01152 0.15086 A5 -0.02233 -0.01510 -0.01213 -0.01237 0.14066 A6 -0.02168 -0.00598 -0.01497 -0.01673 -0.01943 D1 -0.00512 0.00200 -0.00754 -0.00619 -0.00386 D2 0.00764 0.00057 0.01252 0.01310 0.00479 D3 -0.01197 -0.00120 -0.02027 -0.02099 -0.00909 D4 0.00080 -0.00264 -0.00020 -0.00169 -0.00045 A6 D1 D2 D3 D4 A6 0.14686 D1 -0.00079 0.04079 D2 -0.00056 0.01075 0.01765 D3 -0.00120 0.00613 -0.01536 0.02992 D4 -0.00098 -0.02154 -0.01083 0.00606 0.01914 ITU= 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.03587 0.05933 0.14822 0.15970 Eigenvalues --- 0.16030 0.17323 0.32185 0.37143 0.37227 Eigenvalues --- 0.38520 0.77371 RFO step: Lambda=-2.26807430D-04 EMin= 2.57735186D-03 Quartic linear search produced a step of -0.28874. Iteration 1 RMS(Cart)= 0.02089610 RMS(Int)= 0.00090178 Iteration 2 RMS(Cart)= 0.00047461 RMS(Int)= 0.00077072 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00077072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04187 -0.00536 -0.00733 -0.00749 -0.01482 2.02705 R2 2.52305 -0.02668 -0.02466 -0.01655 -0.04121 2.48184 R3 2.02772 0.00025 0.00060 0.00142 0.00202 2.02974 R4 2.02616 0.00073 0.00128 0.00167 0.00295 2.02911 R5 2.02722 0.00041 0.00143 0.00076 0.00219 2.02941 A1 2.13022 -0.00101 -0.00114 0.00157 0.00215 2.13238 A2 2.02762 0.00091 -0.00441 -0.00254 -0.00523 2.02239 A3 2.12507 0.00013 0.00110 0.00046 0.00327 2.12834 A4 2.12682 -0.00054 0.00310 -0.00096 0.00202 2.12884 A5 2.12308 0.00020 0.00059 0.00368 0.00416 2.12724 A6 2.03323 0.00035 -0.00495 -0.00236 -0.00743 2.02580 D1 -3.09922 -0.00201 -0.08499 0.05169 -0.03331 -3.13253 D2 0.02996 -0.00118 -0.05086 0.08703 0.03616 0.06612 D3 0.01621 -0.00056 -0.02014 0.02730 0.00717 0.02338 D4 -3.13780 0.00027 0.01399 0.06264 0.07664 -3.06116 Item Value Threshold Converged? Maximum Force 0.026683 0.000450 NO RMS Force 0.007069 0.000300 NO Maximum Displacement 0.042973 0.001800 NO RMS Displacement 0.021081 0.001200 NO Predicted change in Energy=-5.987968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353038 1.934355 -0.235594 2 1 0 -2.680956 2.931518 -0.014799 3 6 0 -3.071630 1.105639 -0.957883 4 1 0 -2.743943 0.105365 -1.170084 5 1 0 -3.996699 1.405828 -1.413326 6 1 0 -1.393339 1.658168 0.159849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072666 0.000000 3 C 1.313334 2.091857 0.000000 4 H 2.090761 3.053815 1.073758 0.000000 5 H 2.089980 2.452506 1.073915 1.822023 0.000000 6 H 1.074093 1.819307 2.090759 2.450316 3.052218 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656445 0.000200 0.001270 2 1 0 1.227732 0.908007 0.012679 3 6 0 -0.656877 0.000217 0.006869 4 1 0 -1.225492 -0.910619 0.003662 5 1 0 -1.224268 0.910948 -0.037079 6 1 0 1.224618 -0.910840 -0.028093 --------------------------------------------------------------------- Rotational constants (GHZ): 151.2243336 30.8037074 25.5982822 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7687958457 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.6007281120 A.U. after 10 cycles Convg = 0.2760D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002451395 0.000817414 0.001320618 2 1 -0.000151746 0.001054516 -0.001284939 3 6 0.000685482 0.000305367 -0.005199387 4 1 0.000200535 0.000146230 -0.000020519 5 1 -0.001815487 -0.001192334 0.003173053 6 1 -0.001370180 -0.001131193 0.002011173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005199387 RMS 0.001838691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003872422 RMS 0.001395398 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -3.62D-04 DEPred=-5.99D-04 R= 6.04D-01 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.7838D-01 3.0590D-01 Trust test= 6.04D-01 RLast= 1.02D-01 DXMaxT set to 1.78D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32419 R2 0.00836 0.65936 R3 0.00089 0.02429 0.37489 R4 0.00108 0.02299 0.00350 0.37680 R5 0.00061 0.01376 0.00416 0.00475 0.37573 A1 0.00325 0.04522 0.00070 0.00285 0.00464 A2 0.00468 -0.02562 -0.00365 -0.00264 -0.00065 A3 0.00104 0.02866 0.00756 0.00892 0.00585 A4 -0.00381 0.02054 0.00966 0.01168 0.00681 A5 -0.00135 0.03232 -0.00070 0.00139 0.00346 A6 -0.00225 -0.02798 -0.00356 -0.00160 0.00089 D1 0.00046 -0.01288 -0.00102 -0.00022 -0.00063 D2 -0.00456 -0.02116 0.00609 0.00663 0.00438 D3 -0.00482 -0.01640 -0.00247 -0.00275 -0.00436 D4 -0.00984 -0.02468 0.00465 0.00410 0.00065 A1 A2 A3 A4 A5 A1 0.13068 A2 -0.02390 0.14743 A3 -0.01825 -0.02520 0.14569 A4 -0.01382 -0.01795 -0.00904 0.14922 A5 -0.02577 -0.01880 -0.01306 -0.01100 0.13835 A6 -0.02465 -0.00957 -0.01729 -0.01658 -0.02179 D1 -0.00631 0.00246 -0.00884 -0.00840 -0.00429 D2 0.01073 0.00194 0.00954 0.00869 0.00526 D3 -0.00926 0.00370 -0.01700 -0.02260 -0.00654 D4 0.00778 0.00318 0.00138 -0.00552 0.00301 A6 D1 D2 D3 D4 A6 0.14507 D1 -0.00109 0.03962 D2 0.00163 0.00835 0.02807 D3 0.00014 0.00431 -0.01859 0.02792 D4 0.00286 -0.02459 -0.00124 0.00266 0.02837 ITU= 1 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01093 0.04075 0.06057 0.14852 0.15964 Eigenvalues --- 0.15975 0.17505 0.32449 0.37082 0.37229 Eigenvalues --- 0.38146 0.67633 RFO step: Lambda=-1.13454627D-03 EMin= 1.09346047D-02 Quartic linear search produced a step of -0.28939. Iteration 1 RMS(Cart)= 0.06658838 RMS(Int)= 0.00436211 Iteration 2 RMS(Cart)= 0.00372317 RMS(Int)= 0.00040198 Iteration 3 RMS(Cart)= 0.00001516 RMS(Int)= 0.00040162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02705 0.00076 0.00429 -0.01236 -0.00807 2.01897 R2 2.48184 0.00210 0.01193 -0.02674 -0.01481 2.46703 R3 2.02974 -0.00019 -0.00059 0.00606 0.00547 2.03521 R4 2.02911 -0.00007 -0.00085 0.00656 0.00570 2.03481 R5 2.02941 -0.00012 -0.00063 0.00176 0.00113 2.03054 A1 2.13238 -0.00064 -0.00062 0.00661 0.00579 2.13816 A2 2.02239 0.00063 0.00151 0.00268 0.00399 2.02638 A3 2.12834 0.00002 -0.00095 -0.00891 -0.01006 2.11828 A4 2.12884 -0.00024 -0.00059 -0.01552 -0.01698 2.11186 A5 2.12724 0.00027 -0.00120 0.01354 0.01146 2.13870 A6 2.02580 0.00012 0.00215 0.00513 0.00641 2.03221 D1 -3.13253 0.00043 0.00964 -0.08893 -0.07931 3.07135 D2 0.06612 -0.00274 -0.01046 -0.15801 -0.16847 -0.10235 D3 0.02338 -0.00070 -0.00208 -0.12167 -0.12375 -0.10037 D4 -3.06116 -0.00387 -0.02218 -0.19074 -0.21291 3.00911 Item Value Threshold Converged? Maximum Force 0.003872 0.000450 NO RMS Force 0.001395 0.000300 NO Maximum Displacement 0.115945 0.001800 NO RMS Displacement 0.068342 0.001200 NO Predicted change in Energy=-7.225375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350721 1.940097 -0.251053 2 1 0 -2.650826 2.947760 -0.061268 3 6 0 -3.062396 1.120979 -0.976922 4 1 0 -2.706496 0.130882 -1.206022 5 1 0 -4.035957 1.378072 -1.351970 6 1 0 -1.433210 1.623082 0.215400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068394 0.000000 3 C 1.305496 2.084452 0.000000 4 H 2.076488 3.041112 1.076775 0.000000 5 H 2.089955 2.459353 1.074513 1.828729 0.000000 6 H 1.076988 1.820414 2.080381 2.422470 3.048109 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652606 0.002848 -0.003441 2 1 0 1.225934 0.903814 -0.035394 3 6 0 -0.652890 0.001620 -0.003657 4 1 0 -1.206609 -0.921315 -0.035736 5 1 0 -1.231695 0.904904 0.056688 6 1 0 1.214073 -0.914213 0.057030 --------------------------------------------------------------------- Rotational constants (GHZ): 150.6018831 31.1354130 25.8258007 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.8748612054 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.5999393819 A.U. after 10 cycles Convg = 0.2982D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009226683 0.003662214 0.009505469 2 1 -0.003117248 0.002710260 0.003392885 3 6 -0.006662590 -0.011548494 -0.005698771 4 1 -0.003654118 0.000282731 0.002359556 5 1 0.003050975 0.001901210 -0.004413512 6 1 0.001156298 0.002992080 -0.005145628 ------------------------------------------------------------------- Cartesian Forces: Max 0.011548494 RMS 0.005353477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014147090 RMS 0.004515464 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 9 8 DE= 7.89D-04 DEPred=-7.23D-04 R=-1.09D+00 Trust test=-1.09D+00 RLast= 3.10D-01 DXMaxT set to 8.92D-02 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31673 R2 0.01984 0.72494 R3 0.00232 0.01695 0.37534 R4 0.00237 0.01524 0.00403 0.37741 R5 0.00035 0.01103 0.00459 0.00520 0.37589 A1 0.00567 0.03750 -0.00038 0.00221 0.00474 A2 0.00600 -0.03591 -0.00418 -0.00292 -0.00039 A3 0.00659 0.03018 0.00470 0.00634 0.00535 A4 -0.00758 0.03104 0.00862 0.01058 0.00608 A5 -0.00330 0.02723 -0.00083 0.00126 0.00360 A6 -0.00833 -0.03451 -0.00234 -0.00038 0.00118 D1 0.00123 -0.00475 -0.00227 -0.00157 -0.00113 D2 0.00297 -0.00115 0.00298 0.00388 0.00333 D3 -0.00146 0.00143 -0.00533 -0.00560 -0.00548 D4 0.00027 0.00502 -0.00009 -0.00015 -0.00102 A1 A2 A3 A4 A5 A1 0.12551 A2 -0.02618 0.14653 A3 -0.02242 -0.02772 0.14319 A4 -0.01413 -0.01826 -0.00489 0.15057 A5 -0.02721 -0.01994 -0.01354 -0.01152 0.13726 A6 -0.02466 -0.00920 -0.01589 -0.01975 -0.02300 D1 -0.00628 0.00186 -0.00719 -0.00585 -0.00425 D2 0.00632 -0.00083 0.00827 0.01209 0.00362 D3 -0.01072 0.00223 -0.01481 -0.01766 -0.00663 D4 0.00188 -0.00045 0.00065 0.00029 0.00124 A6 D1 D2 D3 D4 A6 0.14213 D1 -0.00149 0.04112 D2 0.00052 0.01102 0.03399 D3 -0.00055 0.00752 -0.01345 0.03428 D4 0.00146 -0.02022 0.00715 0.01094 0.04067 ITU= -1 1 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03845 0.04345 0.06190 0.14952 0.15814 Eigenvalues --- 0.15972 0.17505 0.31585 0.37091 0.37228 Eigenvalues --- 0.38479 0.73876 RFO step: Lambda=-1.23552519D-04 EMin= 3.84489682D-02 Quartic linear search produced a step of -0.68762. Iteration 1 RMS(Cart)= 0.04740936 RMS(Int)= 0.00140667 Iteration 2 RMS(Cart)= 0.00130528 RMS(Int)= 0.00027826 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00027826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01897 0.00403 0.00555 0.00532 0.01087 2.02985 R2 2.46703 0.01415 0.01018 0.00832 0.01851 2.48554 R3 2.03521 -0.00212 -0.00376 -0.00218 -0.00594 2.02927 R4 2.03481 -0.00197 -0.00392 -0.00173 -0.00565 2.02916 R5 2.03054 -0.00077 -0.00078 -0.00066 -0.00143 2.02910 A1 2.13816 -0.00103 -0.00398 -0.00570 -0.00963 2.12853 A2 2.02638 -0.00036 -0.00274 0.00225 -0.00044 2.02594 A3 2.11828 0.00144 0.00692 0.00347 0.01044 2.12872 A4 2.11186 0.00241 0.01167 0.00416 0.01645 2.12831 A5 2.13870 -0.00117 -0.00788 -0.00334 -0.01060 2.12811 A6 2.03221 -0.00119 -0.00441 -0.00166 -0.00544 2.02676 D1 3.07135 0.00205 0.05453 0.01647 0.07100 -3.14083 D2 -0.10235 0.00389 0.11584 -0.01583 0.10001 -0.00234 D3 -0.10037 0.00396 0.08509 0.01698 0.10207 0.00170 D4 3.00911 0.00580 0.14640 -0.01532 0.13108 3.14019 Item Value Threshold Converged? Maximum Force 0.014147 0.000450 NO RMS Force 0.004515 0.000300 NO Maximum Displacement 0.074012 0.001800 NO RMS Displacement 0.047390 0.001200 NO Predicted change in Energy=-2.690350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348649 1.936405 -0.239736 2 1 0 -2.675204 2.937721 -0.028729 3 6 0 -3.064323 1.110451 -0.971584 4 1 0 -2.738005 0.109287 -1.181821 5 1 0 -4.010156 1.397372 -1.391135 6 1 0 -1.403268 1.649637 0.181169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074149 0.000000 3 C 1.315291 2.092679 0.000000 4 H 2.092243 3.055094 1.073783 0.000000 5 H 2.092100 2.451718 1.073755 1.822456 0.000000 6 H 1.073845 1.822372 2.092526 2.451926 3.054775 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657583 -0.000071 0.000142 2 1 0 1.226155 0.911259 -0.000203 3 6 0 -0.657708 0.000014 -0.000388 4 1 0 -1.225885 -0.911130 0.000651 5 1 0 -1.225563 0.911325 0.000941 6 1 0 1.226041 -0.911114 0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9863217 30.7437881 25.5427839 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7388445561 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.6009869724 A.U. after 10 cycles Convg = 0.2951D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000084052 0.000149573 -0.000150711 2 1 -0.000064248 -0.000383037 -0.000148174 3 6 0.000048572 0.000113241 0.000418146 4 1 0.000114467 0.000145065 0.000025228 5 1 0.000132528 0.000117716 -0.000009884 6 1 -0.000147267 -0.000142559 -0.000134604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418146 RMS 0.000173431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000638152 RMS 0.000224397 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 DE= -2.59D-04 DEPred=-2.69D-04 R= 9.62D-01 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.5000D-01 3.2826D-01 Trust test= 9.62D-01 RLast= 1.09D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32312 R2 0.03302 0.72677 R3 0.00211 0.01136 0.37461 R4 0.00249 0.01198 0.00381 0.37743 R5 0.00021 0.00925 0.00436 0.00518 0.37580 A1 0.00391 0.02606 -0.00268 0.00106 0.00400 A2 0.00599 -0.03375 -0.00340 -0.00267 0.00011 A3 0.00538 0.02399 0.00387 0.00567 0.00526 A4 -0.00831 0.03167 0.00752 0.00976 0.00563 A5 -0.00345 0.02533 -0.00175 0.00062 0.00341 A6 -0.00878 -0.03274 -0.00283 -0.00072 0.00100 D1 0.00249 -0.00097 -0.00204 -0.00159 -0.00101 D2 0.00196 -0.00339 0.00224 0.00346 0.00294 D3 -0.00205 0.00226 -0.00556 -0.00601 -0.00557 D4 -0.00258 -0.00016 -0.00128 -0.00096 -0.00161 A1 A2 A3 A4 A5 A1 0.11944 A2 -0.02506 0.14416 A3 -0.02356 -0.02779 0.14423 A4 -0.01570 -0.01758 -0.00361 0.15136 A5 -0.02947 -0.02027 -0.01356 -0.01141 0.13641 A6 -0.02654 -0.00987 -0.01626 -0.02037 -0.02407 D1 -0.00516 0.00141 -0.00643 -0.00443 -0.00323 D2 0.00434 -0.00027 0.00603 0.00988 0.00174 D3 -0.00978 0.00242 -0.01367 -0.01632 -0.00592 D4 -0.00028 0.00074 -0.00122 -0.00201 -0.00095 A6 D1 D2 D3 D4 A6 0.14073 D1 -0.00089 0.04148 D2 0.00015 0.01051 0.03516 D3 -0.00001 0.00794 -0.01441 0.03489 D4 0.00103 -0.02066 0.00786 0.01017 0.04106 ITU= 1 -1 1 0 -1 -1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03805 0.04631 0.06224 0.14715 0.15689 Eigenvalues --- 0.15968 0.17542 0.32073 0.37082 0.37215 Eigenvalues --- 0.38507 0.73919 RFO step: Lambda=-2.07741374D-06 EMin= 3.80463476D-02 Quartic linear search produced a step of -0.02441. Iteration 1 RMS(Cart)= 0.00101895 RMS(Int)= 0.00000452 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02985 -0.00037 -0.00007 -0.00102 -0.00109 2.02876 R2 2.48554 -0.00064 -0.00009 -0.00050 -0.00059 2.48495 R3 2.02927 -0.00014 0.00001 -0.00039 -0.00038 2.02890 R4 2.02916 -0.00011 0.00000 -0.00027 -0.00027 2.02889 R5 2.02910 -0.00008 0.00001 -0.00023 -0.00022 2.02888 A1 2.12853 -0.00013 0.00009 -0.00092 -0.00082 2.12771 A2 2.02594 0.00026 -0.00009 0.00169 0.00160 2.02754 A3 2.12872 -0.00014 -0.00001 -0.00077 -0.00078 2.12794 A4 2.12831 -0.00010 0.00001 -0.00066 -0.00064 2.12768 A5 2.12811 -0.00007 -0.00002 -0.00025 -0.00026 2.12785 A6 2.02676 0.00017 -0.00002 0.00091 0.00090 2.02766 D1 -3.14083 -0.00005 0.00020 -0.00137 -0.00117 3.14119 D2 -0.00234 0.00011 0.00167 0.00096 0.00263 0.00029 D3 0.00170 -0.00008 0.00053 -0.00311 -0.00258 -0.00087 D4 3.14019 0.00008 0.00200 -0.00078 0.00122 3.14141 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.001730 0.001800 YES RMS Displacement 0.001019 0.001200 YES Predicted change in Energy=-1.199405D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348599 1.936504 -0.239904 2 1 0 -2.675757 2.937095 -0.029313 3 6 0 -3.064658 1.110422 -0.970668 4 1 0 -2.737275 0.109896 -1.181555 5 1 0 -4.009772 1.398015 -1.391080 6 1 0 -1.403544 1.648941 0.180685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073574 0.000000 3 C 1.314979 2.091441 0.000000 4 H 2.091476 3.053604 1.073641 0.000000 5 H 2.091573 2.450055 1.073638 1.822745 0.000000 6 H 1.073646 1.822626 2.091630 2.450142 3.053823 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657484 0.000015 -0.000063 2 1 0 1.224925 0.911373 -0.000049 3 6 0 -0.657495 -0.000011 0.000089 4 1 0 -1.224938 -0.911446 -0.000294 5 1 0 -1.225130 0.911300 -0.000028 6 1 0 1.225204 -0.911253 0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9414423 30.7689411 25.5588502 Standard basis: 3-21G (6D, 7F) There are 26 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7479679256 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 26 RedAO= T NBF= 26 NBsUse= 26 1.00D-06 NBFU= 26 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 (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) 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=882380. SCF Done: E(RHF) = -77.6009881571 A.U. after 8 cycles Convg = 0.2657D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000048381 -0.000059300 0.000012609 2 1 -0.000036038 0.000047875 -0.000000388 3 6 0.000085343 0.000029608 -0.000022574 4 1 -0.000003739 -0.000012366 0.000033198 5 1 -0.000001371 0.000024035 0.000017225 6 1 0.000004187 -0.000029852 -0.000040070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085343 RMS 0.000035696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085097 RMS 0.000034676 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 DE= -1.18D-06 DEPred=-1.20D-06 R= 9.88D-01 SS= 1.41D+00 RLast= 4.83D-03 DXNew= 2.5227D-01 1.4489D-02 Trust test= 9.88D-01 RLast= 4.83D-03 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34570 R2 0.03571 0.67799 R3 0.00492 0.00600 0.37285 R4 0.00608 0.01006 0.00301 0.37717 R5 0.00242 0.00714 0.00377 0.00505 0.37563 A1 0.00895 0.02666 -0.00416 0.00048 0.00373 A2 0.01092 -0.00838 0.00151 0.00001 0.00267 A3 0.00228 0.01304 0.00159 0.00406 0.00428 A4 -0.00244 0.03662 0.00841 0.01068 0.00629 A5 -0.00355 0.02434 -0.00342 -0.00062 0.00280 A6 -0.00323 -0.01102 -0.00003 0.00094 0.00254 D1 0.00571 0.00063 -0.00089 -0.00066 -0.00032 D2 -0.00232 -0.00317 0.00119 0.00247 0.00227 D3 0.00531 0.00691 -0.00295 -0.00394 -0.00404 D4 -0.00273 0.00311 -0.00088 -0.00081 -0.00146 A1 A2 A3 A4 A5 A1 0.11659 A2 -0.02303 0.12829 A3 -0.02397 -0.02221 0.14338 A4 -0.01394 -0.01732 -0.00189 0.15432 A5 -0.03130 -0.01871 -0.01392 -0.01068 0.13530 A6 -0.02698 -0.02070 -0.01215 -0.02036 -0.02369 D1 -0.00288 0.00119 -0.00557 -0.00255 -0.00256 D2 0.00172 -0.00151 0.00594 0.00764 0.00117 D3 -0.00494 0.00152 -0.01190 -0.01252 -0.00430 D4 -0.00034 -0.00119 -0.00038 -0.00232 -0.00057 A6 D1 D2 D3 D4 A6 0.13189 D1 -0.00042 0.04236 D2 -0.00163 0.00938 0.03643 D3 0.00082 0.00971 -0.01664 0.03824 D4 -0.00039 -0.02089 0.00804 0.00952 0.04082 ITU= 1 1 -1 1 0 -1 -1 1 -1 1 0 Eigenvalues --- 0.03867 0.05138 0.06231 0.13997 0.15617 Eigenvalues --- 0.15961 0.16460 0.34149 0.37060 0.37191 Eigenvalues --- 0.38450 0.68607 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.60220251D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98678 0.01322 Iteration 1 RMS(Cart)= 0.00020218 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02876 0.00006 0.00001 0.00014 0.00015 2.02891 R2 2.48495 -0.00009 0.00001 -0.00014 -0.00013 2.48482 R3 2.02890 0.00000 0.00000 -0.00001 -0.00001 2.02889 R4 2.02889 0.00000 0.00000 0.00002 0.00002 2.02891 R5 2.02888 0.00000 0.00000 0.00001 0.00001 2.02889 A1 2.12771 0.00000 0.00001 -0.00002 -0.00001 2.12770 A2 2.02754 0.00004 -0.00002 0.00025 0.00023 2.02777 A3 2.12794 -0.00004 0.00001 -0.00023 -0.00022 2.12772 A4 2.12768 0.00000 0.00001 0.00008 0.00009 2.12776 A5 2.12785 -0.00003 0.00000 -0.00021 -0.00020 2.12765 A6 2.02766 0.00003 -0.00001 0.00013 0.00012 2.02778 D1 3.14119 0.00002 0.00002 0.00032 0.00033 3.14152 D2 0.00029 -0.00002 -0.00003 -0.00018 -0.00021 0.00008 D3 -0.00087 0.00004 0.00003 0.00069 0.00073 -0.00015 D4 3.14141 0.00000 -0.00002 0.00020 0.00018 -3.14159 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-4.390060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.315 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.0736 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0736 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9089 -DE/DX = 0.0 ! ! A2 A(2,1,6) 116.1694 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9217 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9068 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.9167 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.1764 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 179.9768 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0165 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.05 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0103 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.348599 1.936504 -0.239904 2 1 0 -2.675757 2.937095 -0.029313 3 6 0 -3.064658 1.110422 -0.970668 4 1 0 -2.737275 0.109896 -1.181555 5 1 0 -4.009772 1.398015 -1.391080 6 1 0 -1.403544 1.648941 0.180685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073574 0.000000 3 C 1.314979 2.091441 0.000000 4 H 2.091476 3.053604 1.073641 0.000000 5 H 2.091573 2.450055 1.073638 1.822745 0.000000 6 H 1.073646 1.822626 2.091630 2.450142 3.053823 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657484 0.000015 -0.000063 2 1 0 1.224925 0.911373 -0.000049 3 6 0 -0.657495 -0.000011 0.000089 4 1 0 -1.224938 -0.911446 -0.000294 5 1 0 -1.225130 0.911300 -0.000028 6 1 0 1.225204 -0.911253 0.000217 --------------------------------------------------------------------- Rotational constants (GHZ): 150.9414423 30.7689411 25.5588502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16615 -11.16595 -1.03827 -0.78879 -0.64669 Alpha occ. eigenvalues -- -0.59088 -0.49895 -0.37972 Alpha virt. eigenvalues -- 0.18663 0.29876 0.31318 0.34374 0.43944 Alpha virt. eigenvalues -- 0.54537 0.87026 0.92596 0.99040 1.08021 Alpha virt. eigenvalues -- 1.11686 1.12837 1.32604 1.35646 1.41182 Alpha virt. eigenvalues -- 1.64621 1.66291 1.97407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203496 0.394512 0.531246 -0.049213 -0.049196 0.394509 2 H 0.394512 0.464504 -0.049214 0.002235 -0.002294 -0.022422 3 C 0.531246 -0.049214 5.203498 0.394508 0.394515 -0.049184 4 H -0.049213 0.002235 0.394508 0.464504 -0.022413 -0.002294 5 H -0.049196 -0.002294 0.394515 -0.022413 0.464466 0.002232 6 H 0.394509 -0.022422 -0.049184 -0.002294 0.002232 0.464477 Mulliken atomic charges: 1 1 C -0.425354 2 H 0.212679 3 C -0.425370 4 H 0.212673 5 H 0.212690 6 H 0.212682 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000007 3 C -0.000007 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 81.5988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0955 YY= -12.3274 ZZ= -15.6230 XY= -0.0004 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2531 YY= 1.0212 ZZ= -2.2743 XY= -0.0004 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0001 ZZZ= -0.0002 XYY= -0.0002 XXY= -0.0001 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0001 YYZ= -0.0002 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -64.1304 YYYY= -24.7630 ZZZZ= -16.3217 XXXY= -0.0022 XXXZ= 0.0020 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0008 ZZZY= 0.0000 XXYY= -12.2764 XXZZ= -14.5575 YYZZ= -7.4682 XXYZ= 0.0000 YYXZ= 0.0011 ZZXY= 0.0000 N-N= 3.374796792559D+01 E-N=-2.475742723252D+02 KE= 7.742713695510D+01 1\1\GINC-CX1-7-36-2\FOpt\RHF\3-21G\C2H4\SCAN-USER-1\29-Oct-2012\0\\# o pt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-2.348598596 4,1.9365041389,-0.2399037378\H,-2.6757571914,2.9370945224,-0.029313334 4\C,-3.0646577815,1.1104220404,-0.970668336\H,-2.737275113,0.109896045 8,-1.181554889\H,-4.0097724017,1.3980149165,-1.3910802672\H,-1.4035441 259,1.6489407961,0.1806848144\\Version=EM64L-G09RevC.01\State=1-A\HF=- 77.6009882\RMSD=2.657e-09\RMSF=3.570e-05\Dipole=0.0000317,0.0000435,-0 .0000461\Quadrupole=0.280275,0.5674295,-0.8477045,-0.3120518,0.9906541 ,0.7165789\PG=C01 [X(C2H4)]\\@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 1 minutes 6.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 16:45:22 2012.