Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556306/Gau-13245.inp" -scrdir="/scratch/webmo-13362/556306/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13246. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------- #N B3LYP/gen OPT FREQ Geom=Connectivity --------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ C2H5I ethyl iodide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 I 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 2.1 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 109.47123 A2 109.4712 A3 109.4712 A4 109.47124 A5 109.4712 A6 109.4712 D1 120.00001 D2 -120.00001 D3 180. D4 -59.99992 D5 59.99992 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.09 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 2.1 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4713 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.4713 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4711 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -59.9999 estimate D2E/DX2 ! ! D5 D(7,1,2,4) 60.0001 estimate D2E/DX2 ! ! D6 D(7,1,2,5) -179.9999 estimate D2E/DX2 ! ! D7 D(8,1,2,3) 59.9999 estimate D2E/DX2 ! ! D8 D(8,1,2,4) 179.9999 estimate D2E/DX2 ! ! D9 D(8,1,2,5) -60.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 53 0 1.979899 0.000000 2.240000 4 1 0 -0.513831 0.889981 1.903334 5 1 0 -0.513831 -0.889981 1.903334 6 1 0 -1.027661 0.000000 -0.363333 7 1 0 0.513832 0.889981 -0.363333 8 1 0 0.513832 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 I 2.989582 2.100000 0.000000 4 H 2.163046 1.090000 2.669100 0.000000 5 H 2.163046 1.090000 2.669100 1.779962 0.000000 6 H 1.089999 2.163045 3.977783 2.488748 2.488748 7 H 1.090000 2.163046 3.117493 2.488749 3.059761 8 H 1.090000 2.163046 3.117493 3.059761 2.488749 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779962 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598186 -2.308799 0.000000 2 6 0 0.631958 -1.382329 0.000000 3 53 0 0.000000 0.620326 0.000000 4 1 0 1.231309 -1.574192 0.889981 5 1 0 1.231309 -1.574192 -0.889981 6 1 0 -0.270170 -3.348272 0.000000 7 1 0 -1.197539 -2.116935 0.889981 8 1 0 -1.197539 -2.116935 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 28.3418476 3.1362592 2.9282711 General basis read from cards: (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 219.1399296439 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.50D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6998.77828419 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0002 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.28874-165.69207-165.69017-165.69017 Alpha occ. eigenvalues -- -35.78521 -31.27792 -31.27253 -31.27253 -22.92848 Alpha occ. eigenvalues -- -22.92720 -22.92720 -22.92344 -22.92343 -10.22134 Alpha occ. eigenvalues -- -10.17878 -6.33477 -4.74643 -4.73284 -4.73279 Alpha occ. eigenvalues -- -2.01270 -2.00817 -2.00809 -1.99638 -1.99638 Alpha occ. eigenvalues -- -0.79394 -0.66796 -0.59451 -0.47716 -0.44358 Alpha occ. eigenvalues -- -0.39573 -0.37964 -0.34562 -0.25885 -0.25799 Alpha virt. eigenvalues -- -0.02786 0.04665 0.08270 0.08497 0.10822 Alpha virt. eigenvalues -- 0.12018 0.16835 0.20073 0.21671 0.21875 Alpha virt. eigenvalues -- 0.25801 0.27311 0.29011 0.29522 0.30337 Alpha virt. eigenvalues -- 0.40463 0.42164 0.42901 0.50227 0.53723 Alpha virt. eigenvalues -- 0.55225 0.56105 0.58062 0.59995 0.61565 Alpha virt. eigenvalues -- 0.62648 0.67171 0.80699 0.89565 0.98994 Alpha virt. eigenvalues -- 1.00997 1.24202 1.28366 1.29837 1.34921 Alpha virt. eigenvalues -- 1.38607 1.43896 1.44803 1.47761 1.49069 Alpha virt. eigenvalues -- 1.51112 1.54213 1.62483 1.71994 1.72297 Alpha virt. eigenvalues -- 1.80299 1.93802 1.96436 1.98298 2.08657 Alpha virt. eigenvalues -- 2.22908 2.28666 2.35560 2.35981 2.42837 Alpha virt. eigenvalues -- 2.49182 2.50404 2.54394 2.56527 2.58849 Alpha virt. eigenvalues -- 2.67780 2.74339 2.89030 3.13211 3.72350 Alpha virt. eigenvalues -- 3.78660 3.79151 3.98449 3.99898 4.06209 Alpha virt. eigenvalues -- 4.09204 4.12313 4.22368 4.30213 5.99737 Alpha virt. eigenvalues -- 6.00257 6.07831 23.77127 23.90287 27.70954 Alpha virt. eigenvalues -- 28.34466 28.34769 28.39338 28.55526 28.56250 Alpha virt. eigenvalues -- 28.60095 28.60248 28.69819 127.89439 127.89689 Alpha virt. eigenvalues -- 127.94205 151.531381901.66852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904040 0.321995 -0.079724 -0.033563 -0.033563 0.386092 2 C 0.321995 5.138238 0.264275 0.394648 0.394648 -0.026893 3 I -0.079724 0.264275 52.919831 -0.049235 -0.049235 0.011891 4 H -0.033563 0.394648 -0.049235 0.557773 -0.030597 -0.004908 5 H -0.033563 0.394648 -0.049235 -0.030597 0.557773 -0.004908 6 H 0.386092 -0.026893 0.011891 -0.004908 -0.004908 0.580780 7 H 0.413630 -0.042127 -0.005337 -0.006986 0.008452 -0.027955 8 H 0.413630 -0.042127 -0.005337 0.008452 -0.006986 -0.027955 7 8 1 C 0.413630 0.413630 2 C -0.042127 -0.042127 3 I -0.005337 -0.005337 4 H -0.006986 0.008452 5 H 0.008452 -0.006986 6 H -0.027955 -0.027955 7 H 0.557737 -0.027231 8 H -0.027231 0.557737 Mulliken charges: 1 1 C -0.292536 2 C -0.402657 3 I -0.007129 4 H 0.164416 5 H 0.164416 6 H 0.113857 7 H 0.129816 8 H 0.129816 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.080953 2 C -0.073824 3 I -0.007129 Electronic spatial extent (au): = 459.3910 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4030 Y= -1.8878 Z= -0.0000 Tot= 1.9303 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7518 YY= -39.1684 ZZ= -42.8904 XY= -1.6293 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1483 YY= 2.4351 ZZ= -1.2869 XY= -1.6293 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3098 YYY= 27.0003 ZZZ= 0.0000 XYY= 0.0598 XXY= 7.6266 XXZ= -0.0000 XZZ= 0.7583 YZZ= 6.8840 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.7175 YYYY= -438.6266 ZZZZ= -71.0686 XXXY= -16.2647 XXXZ= -0.0000 YYYX= -21.6389 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -94.1870 XXZZ= -27.4735 YYZZ= -87.7447 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -5.5825 N-N= 2.191399296439D+02 E-N=-1.704922465779D+04 KE= 6.997664823031D+03 Symmetry A' KE= 5.808570240167D+03 Symmetry A" KE= 1.189094582864D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000878427 0.000000000 0.010331258 2 6 -0.025253660 -0.000000000 -0.023149727 3 53 0.021387994 -0.000000000 0.013821797 4 1 0.002992174 -0.001351180 0.004313965 5 1 0.002992174 0.001351180 0.004313965 6 1 -0.002235665 0.000000000 -0.002279268 7 1 -0.000380722 -0.000653492 -0.003675995 8 1 -0.000380722 0.000653492 -0.003675995 ------------------------------------------------------------------- Cartesian Forces: Max 0.025253660 RMS 0.009189653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024772034 RMS 0.006288346 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.05720 0.05720 0.05720 0.05976 Eigenvalues --- 0.14003 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22461 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 RFO step: Lambda=-6.64386480D-03 EMin= 2.36820256D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05399240 RMS(Int)= 0.00089802 Iteration 2 RMS(Cart)= 0.00165749 RMS(Int)= 0.00035973 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00035973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035973 ClnCor: largest displacement from symmetrization is 1.83D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00070 0.00000 -0.00240 -0.00240 2.90778 R2 2.05980 0.00287 0.00000 0.00808 0.00808 2.06788 R3 2.05980 0.00051 0.00000 0.00144 0.00144 2.06125 R4 2.05980 0.00051 0.00000 0.00144 0.00144 2.06125 R5 3.96842 0.02477 0.00000 0.16889 0.16889 4.13731 R6 2.05980 -0.00108 0.00000 -0.00303 -0.00303 2.05677 R7 2.05980 -0.00108 0.00000 -0.00303 -0.00303 2.05677 A1 1.91063 0.00027 0.00000 -0.00052 -0.00052 1.91011 A2 1.91063 0.00442 0.00000 0.02758 0.02729 1.93792 A3 1.91063 0.00442 0.00000 0.02758 0.02729 1.93792 A4 1.91063 -0.00262 0.00000 -0.01787 -0.01787 1.89276 A5 1.91063 -0.00262 0.00000 -0.01787 -0.01787 1.89276 A6 1.91063 -0.00386 0.00000 -0.01889 -0.01942 1.89121 A7 1.91063 0.01444 0.00000 0.06059 0.05975 1.97038 A8 1.91063 0.00374 0.00000 0.02729 0.02663 1.93727 A9 1.91063 0.00374 0.00000 0.02729 0.02663 1.93727 A10 1.91063 -0.00898 0.00000 -0.04724 -0.04803 1.86261 A11 1.91063 -0.00898 0.00000 -0.04724 -0.04803 1.86261 A12 1.91063 -0.00395 0.00000 -0.02070 -0.02112 1.88951 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00013 0.00000 -0.00404 -0.00394 -1.05114 D3 1.04720 -0.00013 0.00000 0.00404 0.00394 1.05114 D4 -1.04720 -0.00034 0.00000 -0.00532 -0.00546 -1.05266 D5 1.04720 -0.00021 0.00000 -0.00936 -0.00940 1.03779 D6 -3.14159 -0.00047 0.00000 -0.00128 -0.00152 3.14008 D7 1.04720 0.00034 0.00000 0.00532 0.00546 1.05266 D8 3.14159 0.00047 0.00000 0.00128 0.00152 -3.14008 D9 -1.04720 0.00021 0.00000 0.00936 0.00940 -1.03779 Item Value Threshold Converged? Maximum Force 0.024772 0.000450 NO RMS Force 0.006288 0.000300 NO Maximum Displacement 0.222388 0.001800 NO RMS Displacement 0.055081 0.001200 NO Predicted change in Energy=-3.464077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010531 0.000000 -0.016848 2 6 0 0.001577 0.000000 1.521835 3 53 0 2.025116 0.000000 2.357683 4 1 0 -0.499927 0.881986 1.915788 5 1 0 -0.499927 -0.881986 1.915788 6 1 0 -1.045248 0.000000 -0.372941 7 1 0 0.490590 0.884448 -0.412319 8 1 0 0.490590 -0.884448 -0.412319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538731 0.000000 3 I 3.127659 2.189372 0.000000 4 H 2.180021 1.088395 2.710905 0.000000 5 H 2.180021 1.088395 2.710905 1.763971 0.000000 6 H 1.094277 2.164721 4.108946 2.512679 2.512679 7 H 1.090765 2.182277 3.287845 2.530062 3.085692 8 H 1.090765 2.182277 3.287845 3.085692 2.530062 6 7 8 6 H 0.000000 7 H 1.772737 0.000000 8 H 1.772737 1.768895 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583541 -2.422634 0.000000 2 6 0 0.610722 -1.452361 0.000000 3 53 0 0.000000 0.650106 0.000000 4 1 0 1.231587 -1.598071 0.881986 5 1 0 1.231587 -1.598071 -0.881986 6 1 0 -0.215555 -3.453182 0.000000 7 1 0 -1.205352 -2.278170 0.884448 8 1 0 -1.205352 -2.278170 -0.884448 --------------------------------------------------------------------- Rotational constants (GHZ): 29.2591056 2.8601105 2.6927375 Basis read from rwf: (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.8489784856 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 0.000000 0.000000 -0.003263 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6998.78161101 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004052644 0.000000000 0.009022277 2 6 -0.008648212 0.000000000 -0.012521561 3 53 -0.001147786 -0.000000000 0.000353565 4 1 0.003384491 0.000744736 0.001910279 5 1 0.003384491 -0.000744736 0.001910279 6 1 -0.000720143 -0.000000000 0.000607609 7 1 -0.000152743 0.000169145 -0.000641224 8 1 -0.000152743 -0.000169145 -0.000641224 ------------------------------------------------------------------- Cartesian Forces: Max 0.012521561 RMS 0.003894334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008371001 RMS 0.002074856 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.33D-03 DEPred=-3.46D-03 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D-01 6.1073D-01 Trust test= 9.60D-01 RLast= 2.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.05250 0.05253 0.05487 0.05616 Eigenvalues --- 0.13457 0.15725 0.16000 0.16000 0.16000 Eigenvalues --- 0.16695 0.21870 0.30917 0.34780 0.34813 Eigenvalues --- 0.34813 0.34813 0.34824 RFO step: Lambda=-9.14010561D-04 EMin= 2.36820256D-03 Quartic linear search produced a step of 0.08161. Iteration 1 RMS(Cart)= 0.01308964 RMS(Int)= 0.00049264 Iteration 2 RMS(Cart)= 0.00039339 RMS(Int)= 0.00037016 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00037016 ClnCor: largest displacement from symmetrization is 2.56D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90778 -0.00837 -0.00020 -0.03175 -0.03195 2.87583 R2 2.06788 0.00048 0.00066 0.00197 0.00263 2.07051 R3 2.06125 0.00030 0.00012 0.00101 0.00113 2.06238 R4 2.06125 0.00030 0.00012 0.00101 0.00113 2.06238 R5 4.13731 -0.00093 0.01378 0.00408 0.01786 4.15518 R6 2.05677 -0.00026 -0.00025 -0.00100 -0.00124 2.05553 R7 2.05677 -0.00026 -0.00025 -0.00100 -0.00124 2.05553 A1 1.91011 -0.00157 -0.00004 -0.01320 -0.01320 1.89692 A2 1.93792 0.00095 0.00223 0.00941 0.01156 1.94948 A3 1.93792 0.00095 0.00223 0.00941 0.01156 1.94948 A4 1.89276 0.00010 -0.00146 -0.00302 -0.00444 1.88832 A5 1.89276 0.00010 -0.00146 -0.00302 -0.00444 1.88832 A6 1.89121 -0.00053 -0.00158 0.00002 -0.00176 1.88945 A7 1.97038 0.00021 0.00488 -0.00429 0.00069 1.97107 A8 1.93727 0.00270 0.00217 0.02542 0.02686 1.96412 A9 1.93727 0.00270 0.00217 0.02542 0.02686 1.96412 A10 1.86261 -0.00277 -0.00392 -0.03452 -0.03834 1.82426 A11 1.86261 -0.00277 -0.00392 -0.03452 -0.03834 1.82426 A12 1.88951 -0.00047 -0.00172 0.01933 0.01625 1.90576 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05114 -0.00151 -0.00032 -0.02927 -0.02996 -1.08110 D3 1.05114 0.00151 0.00032 0.02927 0.02996 1.08110 D4 -1.05266 -0.00030 -0.00045 -0.00636 -0.00687 -1.05953 D5 1.03779 -0.00181 -0.00077 -0.03563 -0.03682 1.00097 D6 3.14008 0.00121 -0.00012 0.02291 0.02309 -3.12002 D7 1.05266 0.00030 0.00045 0.00636 0.00687 1.05953 D8 -3.14008 -0.00121 0.00012 -0.02291 -0.02309 3.12002 D9 -1.03779 0.00181 0.00077 0.03563 0.03682 -1.00097 Item Value Threshold Converged? Maximum Force 0.008371 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.029694 0.001800 NO RMS Displacement 0.013140 0.001200 NO Predicted change in Energy=-4.695812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008362 0.000000 -0.015700 2 6 0 -0.011845 0.000000 1.506122 3 53 0 2.011207 0.000000 2.367565 4 1 0 -0.485360 0.886602 1.921926 5 1 0 -0.485360 -0.886602 1.921926 6 1 0 -1.045472 0.000000 -0.369094 7 1 0 0.488716 0.884369 -0.418038 8 1 0 0.488716 -0.884369 -0.418038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521826 0.000000 3 I 3.123877 2.198824 0.000000 4 H 2.183571 1.087737 2.686542 0.000000 5 H 2.183571 1.087737 2.686542 1.773204 0.000000 6 H 1.095666 2.141219 4.102754 2.519635 2.519635 7 H 1.091362 2.176019 3.295402 2.534612 3.092021 8 H 1.091362 2.176019 3.295402 3.092021 2.534612 6 7 8 6 H 0.000000 7 H 1.771507 0.000000 8 H 1.771507 1.768739 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579035 -2.419551 0.000000 2 6 0 0.605165 -1.463714 0.000000 3 53 0 -0.000000 0.650193 0.000000 4 1 0 1.226372 -1.569594 0.886602 5 1 0 1.226372 -1.569594 -0.886602 6 1 0 -0.200277 -3.447670 0.000000 7 1 0 -1.204624 -2.286888 0.884369 8 1 0 -1.204624 -2.286888 -0.884369 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5213538 2.8582964 2.6937946 Basis read from rwf: (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.8927292060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000436 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -6998.78214099 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000611085 -0.000000000 0.002350472 2 6 -0.001762973 -0.000000000 -0.002127484 3 53 0.000370415 -0.000000000 -0.000004533 4 1 0.000598598 -0.000013919 -0.000076239 5 1 0.000598598 0.000013919 -0.000076239 6 1 -0.000128808 -0.000000000 -0.000420254 7 1 -0.000143458 0.000027658 0.000177139 8 1 -0.000143458 -0.000027658 0.000177139 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350472 RMS 0.000782542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284125 RMS 0.000505113 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.30D-04 DEPred=-4.70D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 8.4853D-01 3.3069D-01 Trust test= 1.13D+00 RLast= 1.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.04549 0.05235 0.05326 0.05663 Eigenvalues --- 0.13130 0.15772 0.16000 0.16000 0.16091 Eigenvalues --- 0.17349 0.21745 0.29423 0.34773 0.34813 Eigenvalues --- 0.34813 0.34818 0.34858 RFO step: Lambda=-2.49366938D-05 EMin= 2.36820256D-03 Quartic linear search produced a step of 0.16530. Iteration 1 RMS(Cart)= 0.00379732 RMS(Int)= 0.00007222 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00007088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007088 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87583 -0.00228 -0.00528 -0.00514 -0.01042 2.86542 R2 2.07051 0.00026 0.00043 0.00072 0.00115 2.07166 R3 2.06238 -0.00011 0.00019 -0.00047 -0.00029 2.06209 R4 2.06238 -0.00011 0.00019 -0.00047 -0.00029 2.06209 R5 4.15518 0.00034 0.00295 0.00499 0.00794 4.16312 R6 2.05553 -0.00030 -0.00021 -0.00092 -0.00112 2.05440 R7 2.05553 -0.00030 -0.00021 -0.00092 -0.00112 2.05440 A1 1.89692 0.00057 -0.00218 0.00606 0.00388 1.90080 A2 1.94948 -0.00025 0.00191 -0.00272 -0.00082 1.94866 A3 1.94948 -0.00025 0.00191 -0.00272 -0.00082 1.94866 A4 1.88832 -0.00016 -0.00073 -0.00087 -0.00160 1.88672 A5 1.88832 -0.00016 -0.00073 -0.00087 -0.00160 1.88672 A6 1.88945 0.00025 -0.00029 0.00118 0.00086 1.89031 A7 1.97107 -0.00062 0.00011 -0.00341 -0.00326 1.96780 A8 1.96412 0.00020 0.00444 -0.00061 0.00369 1.96781 A9 1.96412 0.00020 0.00444 -0.00061 0.00369 1.96781 A10 1.82426 0.00000 -0.00634 0.00092 -0.00539 1.81887 A11 1.82426 0.00000 -0.00634 0.00092 -0.00539 1.81887 A12 1.90576 0.00019 0.00269 0.00313 0.00555 1.91132 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08110 -0.00028 -0.00495 -0.00161 -0.00663 -1.08773 D3 1.08110 0.00028 0.00495 0.00161 0.00663 1.08773 D4 -1.05953 0.00002 -0.00114 0.00117 0.00003 -1.05950 D5 1.00097 -0.00027 -0.00609 -0.00044 -0.00661 0.99436 D6 -3.12002 0.00030 0.00382 0.00278 0.00666 -3.11336 D7 1.05953 -0.00002 0.00114 -0.00117 -0.00003 1.05950 D8 3.12002 -0.00030 -0.00382 -0.00278 -0.00666 3.11336 D9 -1.00097 0.00027 0.00609 0.00044 0.00661 -0.99436 Item Value Threshold Converged? Maximum Force 0.002284 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.008495 0.001800 NO RMS Displacement 0.003800 0.001200 NO Predicted change in Energy=-2.326853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009261 0.000000 -0.013169 2 6 0 -0.016011 0.000000 1.503130 3 53 0 2.011856 0.000000 2.363987 4 1 0 -0.483575 0.887863 1.921417 5 1 0 -0.483575 -0.887863 1.921417 6 1 0 -1.044791 0.000000 -0.373029 7 1 0 0.488798 0.884521 -0.413542 8 1 0 0.488798 -0.884521 -0.413542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516314 0.000000 3 I 3.120222 2.203026 0.000000 4 H 2.180802 1.087143 2.685395 0.000000 5 H 2.180802 1.087143 2.685395 1.775726 0.000000 6 H 1.096276 2.139710 4.102968 2.523439 2.523439 7 H 1.091210 2.170447 3.288883 2.529339 3.088509 8 H 1.091210 2.170447 3.288883 3.088509 2.529339 6 7 8 6 H 0.000000 7 H 1.770851 0.000000 8 H 1.770851 1.769042 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578136 -2.416148 -0.000000 2 6 0 0.605323 -1.468186 -0.000000 3 53 0 0.000000 0.650046 0.000000 4 1 0 1.224553 -1.568854 0.887863 5 1 0 1.224553 -1.568854 -0.887863 6 1 0 -0.207017 -3.447696 -0.000000 7 1 0 -1.202605 -2.280503 0.884521 8 1 0 -1.202605 -2.280503 -0.884521 --------------------------------------------------------------------- Rotational constants (GHZ): 29.5437065 2.8603254 2.6959282 Basis read from rwf: (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.9126648786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000218 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -6998.78216446 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239219 0.000000000 -0.000137425 2 6 -0.000349453 0.000000000 0.000403966 3 53 0.000065748 0.000000000 -0.000103608 4 1 0.000040669 0.000002217 0.000044187 5 1 0.000040669 -0.000002217 0.000044187 6 1 0.000046281 0.000000000 -0.000118224 7 1 -0.000041566 0.000030312 -0.000066542 8 1 -0.000041566 -0.000030312 -0.000066542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000403966 RMS 0.000131334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396855 RMS 0.000125295 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.35D-05 DEPred=-2.33D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.4853D-01 7.2790D-02 Trust test= 1.01D+00 RLast= 2.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.03998 0.05261 0.05334 0.05644 Eigenvalues --- 0.13062 0.15586 0.16000 0.16000 0.16087 Eigenvalues --- 0.17582 0.22109 0.32051 0.34766 0.34813 Eigenvalues --- 0.34813 0.34817 0.34921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.23643944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11587 -0.11587 Iteration 1 RMS(Cart)= 0.00126553 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 5.32D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86542 0.00039 -0.00121 0.00220 0.00100 2.86641 R2 2.07166 -0.00000 0.00013 -0.00010 0.00003 2.07169 R3 2.06209 0.00003 -0.00003 0.00011 0.00007 2.06216 R4 2.06209 0.00003 -0.00003 0.00011 0.00007 2.06216 R5 4.16312 0.00002 0.00092 -0.00038 0.00054 4.16365 R6 2.05440 0.00000 -0.00013 0.00009 -0.00004 2.05436 R7 2.05440 0.00000 -0.00013 0.00009 -0.00004 2.05436 A1 1.90080 0.00015 0.00045 0.00053 0.00098 1.90178 A2 1.94866 0.00005 -0.00010 0.00042 0.00033 1.94899 A3 1.94866 0.00005 -0.00010 0.00042 0.00033 1.94899 A4 1.88672 -0.00011 -0.00019 -0.00067 -0.00086 1.88587 A5 1.88672 -0.00011 -0.00019 -0.00067 -0.00086 1.88587 A6 1.89031 -0.00003 0.00010 -0.00011 -0.00001 1.89030 A7 1.96780 -0.00040 -0.00038 -0.00179 -0.00217 1.96564 A8 1.96781 0.00012 0.00043 0.00054 0.00096 1.96877 A9 1.96781 0.00012 0.00043 0.00054 0.00096 1.96877 A10 1.81887 0.00010 -0.00062 0.00035 -0.00028 1.81860 A11 1.81887 0.00010 -0.00062 0.00035 -0.00028 1.81860 A12 1.91132 -0.00005 0.00064 -0.00001 0.00063 1.91195 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.08773 -0.00006 -0.00077 -0.00042 -0.00119 -1.08893 D3 1.08773 0.00006 0.00077 0.00042 0.00119 1.08893 D4 -1.05950 -0.00001 0.00000 -0.00023 -0.00023 -1.05972 D5 0.99436 -0.00007 -0.00077 -0.00065 -0.00142 0.99294 D6 -3.11336 0.00005 0.00077 0.00020 0.00097 -3.11239 D7 1.05950 0.00001 -0.00000 0.00023 0.00023 1.05972 D8 3.11336 -0.00005 -0.00077 -0.00020 -0.00097 3.11239 D9 -0.99436 0.00007 0.00077 0.00065 0.00142 -0.99294 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.001266 0.001200 NO Predicted change in Energy=-1.118758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009100 0.000000 -0.013034 2 6 0 -0.017175 -0.000000 1.503785 3 53 0 2.012067 0.000000 2.362127 4 1 0 -0.483851 0.888043 1.922625 5 1 0 -0.483851 -0.888043 1.922625 6 1 0 -1.043977 -0.000000 -0.374816 7 1 0 0.489064 0.884549 -0.413323 8 1 0 0.489064 -0.884549 -0.413323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516841 0.000000 3 I 3.118734 2.203309 0.000000 4 H 2.181923 1.087122 2.685402 0.000000 5 H 2.181923 1.087122 2.685402 1.776087 0.000000 6 H 1.096293 2.140903 4.102470 2.525985 2.525985 7 H 1.091249 2.171177 3.287109 2.530460 3.089547 8 H 1.091249 2.171177 3.287109 3.089547 2.530460 6 7 8 6 H 0.000000 7 H 1.770346 0.000000 8 H 1.770346 1.769098 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578888 -2.414730 -0.000000 2 6 0 0.606530 -1.468374 -0.000000 3 53 0 0.000000 0.649807 0.000000 4 1 0 1.225556 -1.568475 0.888043 5 1 0 1.225556 -1.568475 -0.888043 6 1 0 -0.210460 -3.447261 -0.000000 7 1 0 -1.203253 -2.278475 0.884549 8 1 0 -1.203253 -2.278475 -0.884549 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4779626 2.8625103 2.6973411 Basis read from rwf: (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.9301123329 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000100 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -6998.78216573 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021028 -0.000000000 -0.000057013 2 6 -0.000046229 0.000000000 0.000105318 3 53 0.000056774 -0.000000000 -0.000019596 4 1 -0.000012506 -0.000008927 -0.000023152 5 1 -0.000012506 0.000008927 -0.000023152 6 1 -0.000001659 0.000000000 -0.000019557 7 1 -0.000002451 0.000005855 0.000018576 8 1 -0.000002451 -0.000005855 0.000018576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105318 RMS 0.000031111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106030 RMS 0.000030006 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.12D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-03 DXNew= 8.4853D-01 1.3383D-02 Trust test= 1.13D+00 RLast= 4.46D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.04141 0.05274 0.05345 0.05638 Eigenvalues --- 0.13047 0.14642 0.16000 0.16000 0.16332 Eigenvalues --- 0.16963 0.20466 0.32163 0.34724 0.34813 Eigenvalues --- 0.34813 0.34818 0.35044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.62199248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14889 -0.15859 0.00970 Iteration 1 RMS(Cart)= 0.00045270 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 5.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86641 0.00004 0.00025 -0.00006 0.00019 2.86661 R2 2.07169 0.00001 -0.00001 0.00003 0.00002 2.07172 R3 2.06216 -0.00000 0.00001 -0.00002 -0.00001 2.06215 R4 2.06216 -0.00000 0.00001 -0.00002 -0.00001 2.06215 R5 4.16365 0.00004 0.00000 0.00027 0.00028 4.16393 R6 2.05436 -0.00001 0.00000 -0.00004 -0.00004 2.05433 R7 2.05436 -0.00001 0.00000 -0.00004 -0.00004 2.05433 A1 1.90178 0.00003 0.00011 0.00022 0.00032 1.90211 A2 1.94899 -0.00003 0.00006 -0.00026 -0.00021 1.94878 A3 1.94899 -0.00003 0.00006 -0.00026 -0.00021 1.94878 A4 1.88587 -0.00000 -0.00011 0.00010 -0.00001 1.88585 A5 1.88587 -0.00000 -0.00011 0.00010 -0.00001 1.88585 A6 1.89030 0.00002 -0.00001 0.00014 0.00013 1.89042 A7 1.96564 -0.00011 -0.00029 -0.00040 -0.00070 1.96494 A8 1.96877 -0.00001 0.00011 -0.00014 -0.00003 1.96875 A9 1.96877 -0.00001 0.00011 -0.00014 -0.00003 1.96875 A10 1.81860 0.00006 0.00001 0.00033 0.00034 1.81893 A11 1.81860 0.00006 0.00001 0.00033 0.00034 1.81893 A12 1.91195 0.00001 0.00004 0.00010 0.00014 1.91208 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08893 -0.00000 -0.00011 0.00004 -0.00007 -1.08899 D3 1.08893 0.00000 0.00011 -0.00004 0.00007 1.08899 D4 -1.05972 0.00000 -0.00003 0.00010 0.00007 -1.05966 D5 0.99294 0.00000 -0.00015 0.00014 -0.00000 0.99294 D6 -3.11239 0.00001 0.00008 0.00005 0.00013 -3.11226 D7 1.05972 -0.00000 0.00003 -0.00010 -0.00007 1.05966 D8 3.11239 -0.00001 -0.00008 -0.00005 -0.00013 3.11226 D9 -0.99294 -0.00000 0.00015 -0.00014 0.00000 -0.99294 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-8.109567D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2033 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.964 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6689 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.6689 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0521 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0521 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6227 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 112.8024 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.8024 -DE/DX = 0.0 ! ! A10 A(3,2,4) 104.1979 -DE/DX = 0.0001 ! ! A11 A(3,2,5) 104.1979 -DE/DX = 0.0001 ! ! A12 A(4,2,5) 109.5465 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.3908 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.3908 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.7178 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 56.8914 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.327 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.7178 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.327 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -56.8914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009100 0.000000 -0.013034 2 6 0 -0.017175 -0.000000 1.503785 3 53 0 2.012067 0.000000 2.362127 4 1 0 -0.483851 0.888043 1.922625 5 1 0 -0.483851 -0.888043 1.922625 6 1 0 -1.043977 -0.000000 -0.374816 7 1 0 0.489064 0.884549 -0.413323 8 1 0 0.489064 -0.884549 -0.413323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516841 0.000000 3 I 3.118734 2.203309 0.000000 4 H 2.181923 1.087122 2.685402 0.000000 5 H 2.181923 1.087122 2.685402 1.776087 0.000000 6 H 1.096293 2.140903 4.102470 2.525985 2.525985 7 H 1.091249 2.171177 3.287109 2.530460 3.089547 8 H 1.091249 2.171177 3.287109 3.089547 2.530460 6 7 8 6 H 0.000000 7 H 1.770346 0.000000 8 H 1.770346 1.769098 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578888 -2.414730 -0.000000 2 6 0 0.606530 -1.468374 -0.000000 3 53 0 -0.000000 0.649807 0.000000 4 1 0 1.225556 -1.568475 0.888043 5 1 0 1.225556 -1.568475 -0.888043 6 1 0 -0.210460 -3.447261 -0.000000 7 1 0 -1.203253 -2.278475 0.884549 8 1 0 -1.203253 -2.278475 -0.884549 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4779626 2.8625103 2.6973411 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.28619-165.68958-165.68763-165.68762 Alpha occ. eigenvalues -- -35.78245 -31.27524 -31.26975 -31.26971 -22.92580 Alpha occ. eigenvalues -- -22.92451 -22.92448 -22.92065 -22.92064 -10.22793 Alpha occ. eigenvalues -- -10.18314 -6.33152 -4.74305 -4.72963 -4.72950 Alpha occ. eigenvalues -- -2.00886 -2.00472 -2.00458 -1.99308 -1.99308 Alpha occ. eigenvalues -- -0.79212 -0.66540 -0.59553 -0.47789 -0.44195 Alpha occ. eigenvalues -- -0.40941 -0.38097 -0.33321 -0.25791 -0.25690 Alpha virt. eigenvalues -- -0.04290 0.04265 0.07868 0.08462 0.10699 Alpha virt. eigenvalues -- 0.12145 0.17864 0.20123 0.22095 0.22176 Alpha virt. eigenvalues -- 0.24678 0.26834 0.29311 0.29621 0.31004 Alpha virt. eigenvalues -- 0.39879 0.42282 0.42408 0.49412 0.52736 Alpha virt. eigenvalues -- 0.55304 0.55497 0.57610 0.59493 0.60612 Alpha virt. eigenvalues -- 0.61320 0.65637 0.79007 0.90793 0.98536 Alpha virt. eigenvalues -- 1.01692 1.22235 1.26896 1.30135 1.34403 Alpha virt. eigenvalues -- 1.37844 1.43829 1.44255 1.49143 1.49162 Alpha virt. eigenvalues -- 1.50257 1.53654 1.61393 1.71891 1.72018 Alpha virt. eigenvalues -- 1.79426 1.94152 1.97553 2.00082 2.08574 Alpha virt. eigenvalues -- 2.20317 2.28220 2.35300 2.37494 2.42969 Alpha virt. eigenvalues -- 2.45493 2.47164 2.54535 2.56520 2.63894 Alpha virt. eigenvalues -- 2.67253 2.73823 2.86351 3.15177 3.69773 Alpha virt. eigenvalues -- 3.77237 3.79038 3.98588 3.99749 4.05351 Alpha virt. eigenvalues -- 4.07531 4.14127 4.21827 4.27322 5.99850 Alpha virt. eigenvalues -- 6.00191 6.06480 23.77971 23.90076 27.69142 Alpha virt. eigenvalues -- 28.34617 28.34821 28.38781 28.55761 28.56249 Alpha virt. eigenvalues -- 28.59424 28.59465 28.69265 127.89558 127.89728 Alpha virt. eigenvalues -- 127.93858 151.516281901.65245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873987 0.324226 -0.065355 -0.031368 -0.031368 0.386312 2 C 0.324226 5.112269 0.265783 0.395486 0.395486 -0.028240 3 I -0.065355 0.265783 52.943822 -0.049387 -0.049387 0.009902 4 H -0.031368 0.395486 -0.049387 0.549408 -0.029000 -0.005143 5 H -0.031368 0.395486 -0.049387 -0.029000 0.549408 -0.005143 6 H 0.386312 -0.028240 0.009902 -0.005143 -0.005143 0.582584 7 H 0.411514 -0.038282 -0.004138 -0.006439 0.007906 -0.028407 8 H 0.411514 -0.038282 -0.004138 0.007906 -0.006439 -0.028407 7 8 1 C 0.411514 0.411514 2 C -0.038282 -0.038282 3 I -0.004138 -0.004138 4 H -0.006439 0.007906 5 H 0.007906 -0.006439 6 H -0.028407 -0.028407 7 H 0.554986 -0.027840 8 H -0.027840 0.554986 Mulliken charges: 1 1 C -0.279462 2 C -0.388446 3 I -0.047104 4 H 0.168536 5 H 0.168536 6 H 0.116541 7 H 0.130700 8 H 0.130700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098479 2 C -0.051375 3 I -0.047104 Electronic spatial extent (au): = 487.9672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= -2.1815 Z= 0.0000 Tot= 2.2227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6696 YY= -38.4685 ZZ= -43.0370 XY= -1.3275 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= 2.9232 ZZ= -1.6453 XY= -1.3275 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2292 YYY= 26.3095 ZZZ= 0.0000 XYY= -0.4550 XXY= 7.3591 XXZ= 0.0000 XZZ= 0.7469 YZZ= 7.1909 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2941 YYYY= -470.5187 ZZZZ= -71.4098 XXXY= -15.9793 XXXZ= -0.0000 YYYX= -19.7609 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -99.2809 XXZZ= -27.0622 YYZZ= -94.0961 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.4049 N-N= 2.119301123329D+02 E-N=-1.703484868626D+04 KE= 6.997567324596D+03 Symmetry A' KE= 5.808469061284D+03 Symmetry A" KE= 1.189098263312D+03 B after Tr= -0.139589 -0.000000 -0.087143 Rot= 0.999910 0.000000 -0.013407 0.000000 Ang= -1.54 deg. Final structure in terms of initial Z-matrix: C C,1,B1 I,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.51684066 B2=2.20330941 B3=1.08712194 B4=1.08712194 B5=1.09629304 B6=1.09124937 B7=1.09124937 A1=112.62265543 A2=112.80239942 A3=112.80239942 A4=108.96402154 A5=111.6688855 A6=111.6688855 D1=117.60918875 D2=-117.60918875 D3=180. D4=-60.71776686 D5=60.71776686 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\Gen\C2H5I1\BESSELMAN\24-Dec-2020\0\\# N B3LYP/gen OPT FREQ Geom=Connectivity\\C2H5I ethyl iodide\\0,1\C,-0.0 090995858,0.,-0.0130339383\C,-0.0171752415,0.,1.5037852249\I,2.0120665 077,0.,2.362126817\H,-0.4838509432,0.888043316,1.9226252439\H,-0.48385 09432,-0.888043316,1.9226252439\H,-1.043977482,0.,-0.3748158814\H,0.48 90638738,0.8845492153,-0.4133226405\H,0.4890638738,-0.8845492153,-0.41 33226405\\Version=ES64L-G16RevC.01\State=1-A'\HF=-6998.7821657\RMSD=4. 539e-09\RMSF=3.111e-05\Dipole=-0.7730697,0.,-0.4087236\Quadrupole=1.90 5996,-1.2232181,-0.6827779,0.,1.3181908,0.\PG=CS [SG(C2H1I1),X(H4)]\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 4 minutes 12.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 22.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:58:13 2020. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" ------------------ C2H5I ethyl iodide ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0090995858,0.,-0.0130339383 C,0,-0.0171752415,0.,1.5037852249 I,0,2.0120665077,0.,2.362126817 H,0,-0.4838509432,0.888043316,1.9226252439 H,0,-0.4838509432,-0.888043316,1.9226252439 H,0,-1.043977482,0.,-0.3748158814 H,0,0.4890638738,0.8845492153,-0.4133226405 H,0,0.4890638738,-0.8845492153,-0.4133226405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0963 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0912 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0912 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2033 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0871 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0871 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.964 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.6689 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.6689 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0521 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.0521 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 108.306 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.6227 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 112.8024 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 112.8024 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 104.1979 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 104.1979 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 109.5465 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -62.3908 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 62.3908 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -60.7178 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 56.8914 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -178.327 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) 60.7178 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 178.327 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -56.8914 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009100 0.000000 -0.013034 2 6 0 -0.017175 -0.000000 1.503785 3 53 0 2.012067 0.000000 2.362127 4 1 0 -0.483851 0.888043 1.922625 5 1 0 -0.483851 -0.888043 1.922625 6 1 0 -1.043977 -0.000000 -0.374816 7 1 0 0.489064 0.884549 -0.413323 8 1 0 0.489064 -0.884549 -0.413323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516841 0.000000 3 I 3.118734 2.203309 0.000000 4 H 2.181923 1.087122 2.685402 0.000000 5 H 2.181923 1.087122 2.685402 1.776087 0.000000 6 H 1.096293 2.140903 4.102470 2.525985 2.525985 7 H 1.091249 2.171177 3.287109 2.530460 3.089547 8 H 1.091249 2.171177 3.287109 3.089547 2.530460 6 7 8 6 H 0.000000 7 H 1.770346 0.000000 8 H 1.770346 1.769098 0.000000 Stoichiometry C2H5I Framework group CS[SG(C2HI),X(H4)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578888 -2.414730 -0.000000 2 6 0 0.606530 -1.468374 -0.000000 3 53 0 -0.000000 0.649807 0.000000 4 1 0 1.225556 -1.568475 0.888043 5 1 0 1.225556 -1.568475 -0.888043 6 1 0 -0.210460 -3.447261 -0.000000 7 1 0 -1.203253 -2.278475 0.884549 8 1 0 -1.203253 -2.278475 -0.884549 --------------------------------------------------------------------- Rotational constants (GHZ): 29.4779626 2.8625103 2.6973411 Basis read from chk: "/scratch/webmo-13362/556306/Gau-13246.chk" (5D, 7F) There are 93 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 86 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 128 basis functions, 197 primitive gaussians, 135 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 211.9301123329 Hartrees. NAtoms= 8 NActive= 8 NUniq= 6 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 128 RedAO= T EigKep= 2.51D-03 NBF= 86 42 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 86 42 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/556306/Gau-13246.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=51415108. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -6998.78216573 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0002 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 128 NBasis= 128 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 128 NOA= 35 NOB= 35 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=51418740. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 1.55D-14 4.76D-09 XBig12= 6.89D+01 6.33D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.55D-14 4.76D-09 XBig12= 8.79D+00 6.87D-01. 21 vectors produced by pass 2 Test12= 1.55D-14 4.76D-09 XBig12= 1.20D-01 6.63D-02. 21 vectors produced by pass 3 Test12= 1.55D-14 4.76D-09 XBig12= 9.90D-04 7.40D-03. 21 vectors produced by pass 4 Test12= 1.55D-14 4.76D-09 XBig12= 1.67D-06 2.18D-04. 14 vectors produced by pass 5 Test12= 1.55D-14 4.76D-09 XBig12= 2.70D-09 1.28D-05. 3 vectors produced by pass 6 Test12= 1.55D-14 4.76D-09 XBig12= 2.36D-12 2.97D-07. 2 vectors produced by pass 7 Test12= 1.55D-14 4.76D-09 XBig12= 2.41D-15 9.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 with 21 vectors. Isotropic polarizability for W= 0.000000 49.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- **********-176.28619-165.68958-165.68763-165.68762 Alpha occ. eigenvalues -- -35.78245 -31.27524 -31.26975 -31.26971 -22.92580 Alpha occ. eigenvalues -- -22.92451 -22.92448 -22.92065 -22.92064 -10.22793 Alpha occ. eigenvalues -- -10.18314 -6.33152 -4.74305 -4.72963 -4.72950 Alpha occ. eigenvalues -- -2.00886 -2.00472 -2.00458 -1.99308 -1.99308 Alpha occ. eigenvalues -- -0.79212 -0.66540 -0.59553 -0.47789 -0.44195 Alpha occ. eigenvalues -- -0.40941 -0.38097 -0.33321 -0.25791 -0.25690 Alpha virt. eigenvalues -- -0.04290 0.04265 0.07868 0.08462 0.10699 Alpha virt. eigenvalues -- 0.12145 0.17864 0.20123 0.22095 0.22176 Alpha virt. eigenvalues -- 0.24678 0.26834 0.29311 0.29621 0.31004 Alpha virt. eigenvalues -- 0.39879 0.42282 0.42408 0.49412 0.52736 Alpha virt. eigenvalues -- 0.55304 0.55497 0.57610 0.59493 0.60612 Alpha virt. eigenvalues -- 0.61320 0.65637 0.79007 0.90793 0.98536 Alpha virt. eigenvalues -- 1.01692 1.22235 1.26896 1.30135 1.34403 Alpha virt. eigenvalues -- 1.37844 1.43829 1.44255 1.49143 1.49162 Alpha virt. eigenvalues -- 1.50257 1.53654 1.61393 1.71891 1.72018 Alpha virt. eigenvalues -- 1.79426 1.94152 1.97553 2.00082 2.08574 Alpha virt. eigenvalues -- 2.20317 2.28220 2.35300 2.37494 2.42969 Alpha virt. eigenvalues -- 2.45493 2.47164 2.54535 2.56520 2.63894 Alpha virt. eigenvalues -- 2.67253 2.73823 2.86351 3.15177 3.69773 Alpha virt. eigenvalues -- 3.77237 3.79038 3.98588 3.99749 4.05351 Alpha virt. eigenvalues -- 4.07531 4.14127 4.21827 4.27322 5.99850 Alpha virt. eigenvalues -- 6.00191 6.06480 23.77971 23.90076 27.69142 Alpha virt. eigenvalues -- 28.34617 28.34821 28.38781 28.55761 28.56249 Alpha virt. eigenvalues -- 28.59424 28.59465 28.69265 127.89558 127.89728 Alpha virt. eigenvalues -- 127.93858 151.516281901.65245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873987 0.324226 -0.065355 -0.031368 -0.031368 0.386312 2 C 0.324226 5.112269 0.265783 0.395486 0.395486 -0.028240 3 I -0.065355 0.265783 52.943822 -0.049387 -0.049387 0.009902 4 H -0.031368 0.395486 -0.049387 0.549408 -0.029000 -0.005143 5 H -0.031368 0.395486 -0.049387 -0.029000 0.549408 -0.005143 6 H 0.386312 -0.028240 0.009902 -0.005143 -0.005143 0.582584 7 H 0.411514 -0.038282 -0.004138 -0.006439 0.007906 -0.028407 8 H 0.411514 -0.038282 -0.004138 0.007906 -0.006439 -0.028407 7 8 1 C 0.411514 0.411514 2 C -0.038282 -0.038282 3 I -0.004138 -0.004138 4 H -0.006439 0.007906 5 H 0.007906 -0.006439 6 H -0.028407 -0.028407 7 H 0.554986 -0.027840 8 H -0.027840 0.554986 Mulliken charges: 1 1 C -0.279462 2 C -0.388446 3 I -0.047104 4 H 0.168535 5 H 0.168535 6 H 0.116541 7 H 0.130700 8 H 0.130700 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.098479 2 C -0.051375 3 I -0.047104 APT charges: 1 1 C -0.011414 2 C 0.318813 3 I -0.224357 4 H -0.041188 5 H -0.041188 6 H -0.020889 7 H 0.010111 8 H 0.010111 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012081 2 C 0.236438 3 I -0.224357 Electronic spatial extent (au): = 487.9672 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4257 Y= -2.1815 Z= 0.0000 Tot= 2.2227 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6696 YY= -38.4685 ZZ= -43.0370 XY= -1.3275 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2779 YY= 2.9232 ZZ= -1.6453 XY= -1.3275 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2292 YYY= 26.3095 ZZZ= 0.0000 XYY= -0.4550 XXY= 7.3591 XXZ= 0.0000 XZZ= 0.7469 YZZ= 7.1909 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.2941 YYYY= -470.5187 ZZZZ= -71.4098 XXXY= -15.9793 XXXZ= 0.0000 YYYX= -19.7609 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -99.2809 XXZZ= -27.0622 YYZZ= -94.0961 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -5.4049 N-N= 2.119301123329D+02 E-N=-1.703484868143D+04 KE= 6.997567323015D+03 Symmetry A' KE= 5.808469060206D+03 Symmetry A" KE= 1.189098262809D+03 Exact polarizability: 41.094 -1.831 70.486 0.000 -0.000 38.323 Approx polarizability: 60.576 -8.076 104.002 0.000 -0.000 57.625 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -12.8213 -2.6874 -0.0321 -0.0276 -0.0192 9.8242 Low frequencies --- 254.3711 258.3931 483.8624 Diagonal vibrational polarizability: 0.2150649 3.9745186 0.4869265 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 254.3711 258.3929 483.8624 Red. masses -- 3.3129 1.0722 3.9121 Frc consts -- 0.1263 0.0422 0.5396 IR Inten -- 1.7605 0.0095 10.0658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.36 -0.00 -0.00 0.00 0.01 0.04 0.03 -0.00 2 6 0.17 0.11 0.00 0.00 0.00 -0.07 -0.26 0.41 0.00 3 53 -0.01 -0.06 -0.00 -0.00 -0.00 0.01 0.02 -0.04 -0.00 4 1 0.15 0.05 0.01 0.04 0.01 -0.10 -0.22 0.34 -0.04 5 1 0.15 0.05 -0.01 -0.04 -0.01 -0.10 -0.22 0.34 0.04 6 1 -0.32 0.26 -0.00 -0.00 0.00 0.61 0.51 0.20 -0.00 7 1 0.01 0.55 -0.01 -0.27 0.41 -0.24 -0.02 -0.25 0.01 8 1 0.01 0.55 0.01 0.27 -0.41 -0.24 -0.02 -0.25 -0.01 4 5 6 A" A' A" Frequencies -- 751.2964 970.1071 1000.2263 Red. masses -- 1.1279 1.6898 1.1229 Frc consts -- 0.3751 0.9370 0.6619 IR Inten -- 6.0620 17.1706 0.2219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.07 0.18 0.00 -0.00 -0.00 0.07 2 6 0.00 0.00 0.10 -0.08 -0.13 -0.00 0.00 0.00 -0.07 3 53 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.50 -0.13 -0.26 -0.14 -0.37 0.02 -0.06 0.58 0.03 5 1 -0.50 0.13 -0.26 -0.14 -0.37 -0.02 0.06 -0.58 0.03 6 1 0.00 0.00 -0.14 0.63 0.37 -0.00 -0.00 -0.00 -0.22 7 1 -0.29 -0.18 -0.16 0.07 -0.20 0.06 -0.29 -0.19 -0.11 8 1 0.29 0.18 -0.16 0.07 -0.20 -0.06 0.29 0.19 -0.11 7 8 9 A' A' A" Frequencies -- 1066.0398 1244.2320 1260.7707 Red. masses -- 2.1092 1.2414 1.2780 Frc consts -- 1.4123 1.1323 1.1969 IR Inten -- 0.0704 89.8073 0.4858 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 0.00 -0.06 0.05 -0.00 0.00 -0.00 -0.13 2 6 -0.21 -0.11 -0.00 0.02 -0.12 -0.00 -0.00 0.00 0.09 3 53 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.19 0.21 0.01 0.02 0.66 0.07 0.30 0.48 -0.07 5 1 -0.19 0.21 -0.01 0.02 0.66 -0.07 -0.30 -0.48 -0.07 6 1 -0.38 -0.19 -0.00 0.20 0.13 0.00 -0.00 -0.00 0.22 7 1 0.24 0.47 -0.05 -0.00 -0.15 0.06 0.33 0.16 0.09 8 1 0.24 0.47 0.05 -0.00 -0.15 -0.06 -0.33 -0.16 0.09 10 11 12 A' A' A" Frequencies -- 1416.0495 1483.0272 1486.4387 Red. masses -- 1.2136 1.1077 1.0366 Frc consts -- 1.4338 1.4354 1.3494 IR Inten -- 4.7352 1.7106 10.9260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.09 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.05 2 6 -0.00 0.00 -0.00 -0.09 -0.02 -0.00 0.00 0.00 -0.02 3 53 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 4 1 0.07 -0.01 -0.05 0.56 0.00 -0.42 -0.04 -0.02 0.00 5 1 0.07 -0.01 0.05 0.56 0.00 0.42 0.04 0.02 0.00 6 1 0.58 0.17 -0.00 -0.04 0.01 0.00 0.00 0.00 0.69 7 1 0.26 0.46 0.15 -0.02 -0.06 -0.01 -0.00 -0.50 0.05 8 1 0.26 0.46 -0.15 -0.02 -0.06 0.01 0.00 0.50 0.05 13 14 15 A' A' A' Frequencies -- 1501.1702 3020.5996 3086.2421 Red. masses -- 1.0453 1.0435 1.0857 Frc consts -- 1.3879 5.6094 6.0926 IR Inten -- 2.4335 23.6754 3.6678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.00 -0.01 -0.06 0.00 0.07 -0.05 0.00 2 6 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.00 3 53 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.01 -0.04 -0.00 0.01 -0.00 0.02 0.15 -0.02 0.23 5 1 -0.01 -0.04 0.00 0.01 -0.00 -0.02 0.15 -0.02 -0.23 6 1 -0.32 -0.09 0.00 -0.29 0.79 0.00 -0.15 0.44 0.00 7 1 0.49 -0.21 0.40 0.21 -0.06 -0.31 -0.31 0.06 0.46 8 1 0.49 -0.21 -0.40 0.21 -0.06 0.31 -0.31 0.06 -0.46 16 17 18 A' A" A" Frequencies -- 3104.9980 3114.4546 3165.6898 Red. masses -- 1.0618 1.1039 1.1110 Frc consts -- 6.0313 6.3087 6.5600 IR Inten -- 18.9165 10.8033 6.2700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.02 2 6 -0.06 0.01 0.00 0.00 -0.00 0.02 -0.00 0.00 -0.09 3 53 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 0.36 -0.05 0.55 -0.09 0.02 -0.14 0.39 -0.05 0.56 5 1 0.36 -0.05 -0.55 0.09 -0.02 -0.14 -0.39 0.05 0.56 6 1 0.07 -0.20 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 7 1 0.12 -0.02 -0.18 -0.40 0.09 0.55 -0.10 0.02 0.13 8 1 0.12 -0.02 0.18 0.40 -0.09 0.55 0.10 -0.02 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 155.93953 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 61.223404 630.475014 669.081553 X 0.053044 0.998592 0.000000 Y 0.998592 -0.053044 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.41472 0.13738 0.12945 Rotational constants (GHZ): 29.47796 2.86251 2.69734 Zero-point vibrational energy 171472.5 (Joules/Mol) 40.98292 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 365.98 371.77 696.17 1080.95 1395.77 (Kelvin) 1439.10 1533.79 1790.17 1813.97 2037.38 2133.75 2138.65 2159.85 4345.97 4440.41 4467.40 4481.01 4554.72 Zero-point correction= 0.065310 (Hartree/Particle) Thermal correction to Energy= 0.069584 Thermal correction to Enthalpy= 0.070528 Thermal correction to Gibbs Free Energy= 0.037024 Sum of electronic and zero-point Energies= -6998.716855 Sum of electronic and thermal Energies= -6998.712581 Sum of electronic and thermal Enthalpies= -6998.711637 Sum of electronic and thermal Free Energies= -6998.745142 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 43.665 13.264 70.517 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.042 Rotational 0.889 2.981 24.761 Vibrational 41.887 7.302 4.714 Vibration 1 0.665 1.755 1.700 Vibration 2 0.667 1.749 1.673 Vibration 3 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.934019D-17 -17.029644 -39.212205 Total V=0 0.102576D+14 13.011045 29.959038 Vib (Bot) 0.212124D-29 -29.673410 -68.325552 Vib (Bot) 1 0.765670D+00 -0.115958 -0.267004 Vib (Bot) 2 0.752283D+00 -0.123619 -0.284643 Vib (Bot) 3 0.344502D+00 -0.462809 -1.065656 Vib (V=0) 0.232959D+01 0.367279 0.845691 Vib (V=0) 1 0.141447D+01 0.150593 0.346753 Vib (V=0) 2 0.140329D+01 0.147147 0.338818 Vib (V=0) 3 0.110719D+01 0.044223 0.101827 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765400D+08 7.883888 18.153323 Rotational 0.575278D+05 4.759878 10.960024 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021032 0.000000000 -0.000057003 2 6 -0.000046210 -0.000000000 0.000105302 3 53 0.000056762 -0.000000000 -0.000019601 4 1 -0.000012509 -0.000008927 -0.000023151 5 1 -0.000012509 0.000008927 -0.000023151 6 1 -0.000001659 0.000000000 -0.000019555 7 1 -0.000002453 0.000005849 0.000018579 8 1 -0.000002453 -0.000005849 0.000018579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105302 RMS 0.000031106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000106029 RMS 0.000030004 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00292 0.03740 0.04426 0.04568 0.04885 Eigenvalues --- 0.10651 0.11949 0.12350 0.13259 0.14876 Eigenvalues --- 0.17119 0.18708 0.30435 0.32862 0.33717 Eigenvalues --- 0.34499 0.34506 0.35073 Angle between quadratic step and forces= 13.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046351 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.99D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86641 0.00004 0.00000 0.00023 0.00023 2.86665 R2 2.07169 0.00001 0.00000 0.00002 0.00002 2.07171 R3 2.06216 -0.00000 0.00000 -0.00002 -0.00002 2.06214 R4 2.06216 -0.00000 0.00000 -0.00002 -0.00002 2.06214 R5 4.16365 0.00004 0.00000 0.00032 0.00032 4.16397 R6 2.05436 -0.00001 0.00000 -0.00004 -0.00004 2.05433 R7 2.05436 -0.00001 0.00000 -0.00004 -0.00004 2.05433 A1 1.90178 0.00003 0.00000 0.00030 0.00030 1.90208 A2 1.94899 -0.00003 0.00000 -0.00024 -0.00024 1.94875 A3 1.94899 -0.00003 0.00000 -0.00024 -0.00024 1.94875 A4 1.88587 -0.00000 0.00000 0.00002 0.00002 1.88589 A5 1.88587 -0.00000 0.00000 0.00002 0.00002 1.88589 A6 1.89030 0.00002 0.00000 0.00014 0.00014 1.89044 A7 1.96564 -0.00011 0.00000 -0.00071 -0.00071 1.96492 A8 1.96877 -0.00001 0.00000 -0.00004 -0.00004 1.96874 A9 1.96877 -0.00001 0.00000 -0.00004 -0.00004 1.96874 A10 1.81860 0.00006 0.00000 0.00035 0.00035 1.81894 A11 1.81860 0.00006 0.00000 0.00035 0.00035 1.81894 A12 1.91195 0.00001 0.00000 0.00015 0.00015 1.91210 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.08893 -0.00000 0.00000 -0.00007 -0.00007 -1.08900 D3 1.08893 0.00000 0.00000 0.00007 0.00007 1.08900 D4 -1.05972 0.00000 0.00000 0.00008 0.00008 -1.05965 D5 0.99294 0.00000 0.00000 0.00000 0.00000 0.99295 D6 -3.11239 0.00001 0.00000 0.00015 0.00015 -3.11224 D7 1.05972 -0.00000 0.00000 -0.00008 -0.00008 1.05965 D8 3.11239 -0.00001 0.00000 -0.00015 -0.00015 3.11224 D9 -0.99294 -0.00000 0.00000 -0.00000 -0.00000 -0.99295 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001555 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-8.550597D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0963 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2033 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0871 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0871 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.964 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.6689 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.6689 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0521 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.0521 -DE/DX = 0.0 ! ! A6 A(7,1,8) 108.306 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6227 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 112.8024 -DE/DX = 0.0 ! ! A9 A(1,2,5) 112.8024 -DE/DX = 0.0 ! ! A10 A(3,2,4) 104.1979 -DE/DX = 0.0001 ! ! A11 A(3,2,5) 104.1979 -DE/DX = 0.0001 ! ! A12 A(4,2,5) 109.5465 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -62.3908 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 62.3908 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -60.7178 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 56.8914 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -178.327 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) 60.7178 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 178.327 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -56.8914 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.874467D+00 0.222267D+01 0.741404D+01 x -0.773070D+00 -0.196495D+01 -0.655436D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.408724D+00 -0.103887D+01 -0.346531D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.499676D+02 0.740443D+01 0.823854D+01 aniso 0.310338D+02 0.459874D+01 0.511679D+01 xx 0.606820D+02 0.899214D+01 0.100051D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.383229D+02 0.567886D+01 0.631859D+01 zx 0.139786D+02 0.207141D+01 0.230476D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.508979D+02 0.754230D+01 0.839194D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01373733 -0.00000000 0.02671411 6 -2.52740349 0.00000000 -1.29953218 53 -2.16901739 0.00000000 -5.44773083 1 -3.63931382 -1.67815865 -0.88984310 1 -3.63931382 1.67815865 -0.88984310 1 -0.29592809 0.00000000 2.07513343 1 1.12246742 -1.67155576 -0.45196416 1 1.12246742 1.67155576 -0.45196416 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.874467D+00 0.222267D+01 0.741404D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.874467D+00 0.222267D+01 0.741404D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.499676D+02 0.740443D+01 0.823854D+01 aniso 0.310338D+02 0.459874D+01 0.511679D+01 xx 0.414834D+02 0.614721D+01 0.683969D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.383229D+02 0.567886D+01 0.631859D+01 zx 0.382825D+01 0.567289D+00 0.631194D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.700965D+02 0.103872D+02 0.115574D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\Gen\C2H5I1\BESSELMAN\24-Dec-2020\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\C2H 5I ethyl iodide\\0,1\C,-0.0090995858,0.,-0.0130339383\C,-0.0171752415, 0.,1.5037852249\I,2.0120665077,0.,2.362126817\H,-0.4838509432,0.888043 316,1.9226252439\H,-0.4838509432,-0.888043316,1.9226252439\H,-1.043977 482,0.,-0.3748158814\H,0.4890638738,0.8845492153,-0.4133226405\H,0.489 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IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 3 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 08:58:33 2020.