Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1468. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C2H4F2 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.83591 -0.01548 0. C 2.33616 -0.01548 0. H 0.4408 1.02945 0. H 0.44058 -0.53782 -0.90492 H 2.73166 -1.06016 0.00006 H 2.73119 0.50706 -0.90498 F 0.3581 -0.64675 1.09348 F 2.81353 0.61606 1.09351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5002 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,7) 1.35 estimate D2E/DX2 ! ! R5 R(2,5) 1.117 estimate D2E/DX2 ! ! R6 R(2,6) 1.1172 estimate D2E/DX2 ! ! R7 R(2,8) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.7128 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.7248 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.7282 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.191 estimate D2E/DX2 ! ! A5 A(3,1,7) 108.1922 estimate D2E/DX2 ! ! A6 A(4,1,7) 108.193 estimate D2E/DX2 ! ! A7 A(1,2,5) 110.7359 estimate D2E/DX2 ! ! A8 A(1,2,6) 110.7071 estimate D2E/DX2 ! ! A9 A(1,2,8) 110.7081 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.1971 estimate D2E/DX2 ! ! A11 A(5,2,8) 108.1957 estimate D2E/DX2 ! ! A12 A(6,2,8) 108.1987 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9967 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -59.9975 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 59.992 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0088 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 59.997 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 179.9866 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 59.9984 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -179.9958 estimate D2E/DX2 ! ! D9 D(7,1,2,8) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.835913 -0.015480 0.000000 2 6 0 2.336163 -0.015480 0.000000 3 1 0 0.440799 1.029451 0.000000 4 1 0 0.440577 -0.537822 -0.904922 5 1 0 2.731663 -1.060159 0.000060 6 1 0 2.731185 0.507062 -0.904978 7 9 0 0.358101 -0.646755 1.093475 8 9 0 2.813533 0.616063 1.093514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500250 0.000000 3 H 1.117137 2.164321 0.000000 4 H 1.117146 2.164479 1.809759 0.000000 5 H 2.164537 1.117038 3.100730 2.518115 0.000000 6 H 2.164276 1.117174 2.517488 2.517671 1.809772 7 F 1.350000 2.346684 2.003046 2.003063 2.645800 8 F 2.346401 1.350000 2.645095 3.310002 2.003014 6 7 8 6 H 0.000000 7 F 3.310081 0.000000 8 F 2.003155 2.761133 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702248 0.525656 0.263412 2 6 0 0.702443 0.525700 -0.263460 3 1 0 -0.705225 0.525454 1.380546 4 1 0 -1.255811 1.430662 -0.086656 5 1 0 0.705870 0.525843 -1.380493 6 1 0 1.255848 1.430594 0.087234 7 9 0 -1.371363 -0.567718 -0.160048 8 9 0 1.371157 -0.567915 0.160010 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0607657 5.3784305 4.5648852 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.5229565366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.39D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 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 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 canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -278.281042949 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0070 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.68063 -24.68063 -10.26921 -10.26895 -1.20759 Alpha occ. eigenvalues -- -1.19406 -0.76434 -0.63391 -0.52185 -0.52142 Alpha occ. eigenvalues -- -0.49897 -0.46507 -0.45861 -0.38968 -0.34252 Alpha occ. eigenvalues -- -0.33268 -0.32170 Alpha virt. eigenvalues -- 0.09139 0.11860 0.12128 0.14322 0.17462 Alpha virt. eigenvalues -- 0.19488 0.24048 0.50837 0.53822 0.54039 Alpha virt. eigenvalues -- 0.57936 0.62131 0.67057 0.75322 0.79889 Alpha virt. eigenvalues -- 0.83336 0.87113 0.90846 1.06188 1.13936 Alpha virt. eigenvalues -- 1.18663 1.18828 1.30304 1.36774 1.36820 Alpha virt. eigenvalues -- 1.39135 1.42199 1.60697 1.61163 1.74587 Alpha virt. eigenvalues -- 1.74995 1.77108 1.81760 1.85032 1.98138 Alpha virt. eigenvalues -- 1.99243 2.00182 2.00240 2.02599 2.04650 Alpha virt. eigenvalues -- 2.05597 2.09566 2.20520 2.29833 2.30301 Alpha virt. eigenvalues -- 2.42635 2.44689 2.65502 2.72757 2.75064 Alpha virt. eigenvalues -- 2.75450 2.86969 2.87712 3.05412 3.06035 Alpha virt. eigenvalues -- 3.17879 3.22720 3.37609 3.43906 4.18481 Alpha virt. eigenvalues -- 4.21138 4.41979 4.56727 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699644 0.332180 0.360528 0.335285 -0.040248 -0.036914 2 C 0.332180 4.699733 -0.040254 -0.036938 0.360545 0.335273 3 H 0.360528 -0.040254 0.665830 -0.048748 0.006733 -0.003249 4 H 0.335285 -0.036938 -0.048748 0.696052 -0.003240 0.005920 5 H -0.040248 0.360545 0.006733 -0.003240 0.665770 -0.048753 6 H -0.036914 0.335273 -0.003249 0.005920 -0.048753 0.696036 7 F 0.266048 -0.032934 -0.036099 -0.033931 -0.000840 0.002601 8 F -0.032938 0.266006 -0.000840 0.002603 -0.036096 -0.033920 7 8 1 C 0.266048 -0.032938 2 C -0.032934 0.266006 3 H -0.036099 -0.000840 4 H -0.033931 0.002603 5 H -0.000840 -0.036096 6 H 0.002601 -0.033920 7 F 9.129960 0.000713 8 F 0.000713 9.129990 Mulliken charges: 1 1 C 0.116415 2 C 0.116388 3 H 0.096100 4 H 0.082998 5 H 0.096129 6 H 0.083007 7 F -0.295518 8 F -0.295519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.295513 2 C 0.295524 7 F -0.295518 8 F -0.295519 Electronic spatial extent (au): = 275.2838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 2.2966 Z= -0.0001 Tot= 2.2966 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9247 YY= -22.1842 ZZ= -21.5078 XY= 0.0004 XZ= -0.9294 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0525 YY= 0.6880 ZZ= 1.3644 XY= 0.0004 XZ= -0.9294 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -7.8846 ZZZ= -0.0014 XYY= -0.0008 XXY= 0.4632 XXZ= -0.0004 XZZ= 0.0005 YZZ= -2.6637 YYZ= 0.0000 XYZ= 0.2385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.4144 YYYY= -72.0384 ZZZZ= -38.4878 XXXY= -0.0013 XXXZ= 2.9973 YYYX= -0.0014 YYYZ= 0.0002 ZZZX= 2.3692 ZZZY= -0.0011 XXYY= -39.9998 XXZZ= -35.4672 YYZZ= -19.2997 XXYZ= 0.0002 YYXZ= 1.8060 ZZXY= 0.0005 N-N= 1.295229565366D+02 E-N=-9.175235461342D+02 KE= 2.763451882760D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010515865 0.016555938 -0.027634682 2 6 0.010458571 -0.016491412 -0.027622170 3 1 0.005631757 -0.009273640 -0.001255509 4 1 0.006707633 0.007069622 0.005561707 5 1 -0.005626410 0.009222297 -0.001255973 6 1 -0.006687877 -0.007084762 0.005579380 7 9 -0.007737924 -0.013993403 0.023313159 8 9 0.007770115 0.013995359 0.023314087 ------------------------------------------------------------------- Cartesian Forces: Max 0.027634682 RMS 0.013511122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028179613 RMS 0.008818889 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 --- 0.00763 0.05838 0.05840 0.06103 0.06104 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22311 Eigenvalues --- 0.22312 0.31852 0.31855 0.31856 0.31866 Eigenvalues --- 0.32351 0.55021 0.55021 RFO step: Lambda=-5.40766858D-03 EMin= 7.62640418D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03431746 RMS(Int)= 0.00075913 Iteration 2 RMS(Cart)= 0.00070324 RMS(Int)= 0.00022156 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00022156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83506 0.00591 0.00000 0.01798 0.01798 2.85304 R2 2.11108 -0.01067 0.00000 -0.03292 -0.03292 2.07816 R3 2.11110 -0.01018 0.00000 -0.03144 -0.03144 2.07966 R4 2.55113 0.02817 0.00000 0.05069 0.05069 2.60182 R5 2.11090 -0.01062 0.00000 -0.03276 -0.03276 2.07813 R6 2.11115 -0.01020 0.00000 -0.03148 -0.03148 2.07967 R7 2.55113 0.02818 0.00000 0.05072 0.05072 2.60185 A1 1.93230 -0.00181 0.00000 -0.01422 -0.01450 1.91780 A2 1.93251 -0.00408 0.00000 -0.02855 -0.02884 1.90367 A3 1.93257 -0.00237 0.00000 -0.00570 -0.00569 1.92688 A4 1.88829 0.00153 0.00000 -0.00293 -0.00352 1.88477 A5 1.88831 0.00304 0.00000 0.02423 0.02425 1.91256 A6 1.88832 0.00407 0.00000 0.02935 0.02933 1.91766 A7 1.93271 -0.00184 0.00000 -0.01445 -0.01472 1.91798 A8 1.93220 -0.00406 0.00000 -0.02836 -0.02866 1.90354 A9 1.93222 -0.00230 0.00000 -0.00538 -0.00537 1.92685 A10 1.88840 0.00152 0.00000 -0.00302 -0.00362 1.88478 A11 1.88837 0.00302 0.00000 0.02412 0.02414 1.91251 A12 1.88842 0.00403 0.00000 0.02925 0.02925 1.91767 D1 3.14154 0.00143 0.00000 -0.01184 -0.01218 3.12936 D2 -1.04715 -0.00053 0.00000 -0.04368 -0.04369 -1.09084 D3 1.04706 0.00037 0.00000 -0.02910 -0.02926 1.01780 D4 -1.04735 -0.00051 0.00000 -0.04352 -0.04353 -1.09088 D5 1.04715 -0.00247 0.00000 -0.07537 -0.07504 0.97210 D6 3.14136 -0.00158 0.00000 -0.06078 -0.06061 3.08074 D7 1.04717 0.00036 0.00000 -0.02917 -0.02933 1.01784 D8 -3.14152 -0.00160 0.00000 -0.06101 -0.06084 3.08083 D9 -1.04731 -0.00070 0.00000 -0.04643 -0.04641 -1.09371 Item Value Threshold Converged? Maximum Force 0.028180 0.000450 NO RMS Force 0.008819 0.000300 NO Maximum Displacement 0.073567 0.001800 NO RMS Displacement 0.034349 0.001200 NO Predicted change in Energy=-2.795032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831109 -0.013826 -0.000110 2 6 0 2.340871 -0.017006 -0.000070 3 1 0 0.459293 1.021106 0.006188 4 1 0 0.470510 -0.498936 -0.919762 5 1 0 2.712870 -1.051858 0.006284 6 1 0 2.701392 0.468132 -0.919743 7 9 0 0.349701 -0.683815 1.102164 8 9 0 2.822190 0.653083 1.102199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509765 0.000000 3 H 1.099714 2.148965 0.000000 4 H 1.100511 2.139239 1.779898 0.000000 5 H 2.149087 1.099701 3.061991 2.488265 0.000000 6 H 2.139150 1.100514 2.487998 2.431472 1.779895 7 F 1.376825 2.371563 2.029761 2.033952 2.630774 8 F 2.371551 1.376838 2.630582 3.308455 2.029730 6 7 8 6 H 0.000000 7 F 3.308404 0.000000 8 F 2.033973 2.810782 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700665 0.529826 0.280908 2 6 0 0.700667 0.529833 -0.280928 3 1 0 -0.662958 0.523477 1.379957 4 1 0 -1.215239 1.449486 -0.036210 5 1 0 0.663158 0.523530 -1.379971 6 1 0 1.215151 1.449498 0.036332 7 9 0 -1.395875 -0.572437 -0.163330 8 9 0 1.395861 -0.572447 0.163332 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6904746 5.2409713 4.4595322 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.2295277261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.61D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000042 -0.003824 -0.000035 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -278.283969757 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002030571 0.005797209 -0.006875369 2 6 -0.002025212 -0.005785136 -0.006881473 3 1 -0.000273752 -0.001686813 0.002352758 4 1 -0.000107127 -0.000485249 0.001492167 5 1 0.000265105 0.001677565 0.002350262 6 1 0.000115126 0.000483695 0.001494822 7 9 -0.002442310 -0.002702629 0.003036712 8 9 0.002437600 0.002701358 0.003030122 ------------------------------------------------------------------- Cartesian Forces: Max 0.006881473 RMS 0.003140172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004600511 RMS 0.001572446 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= -2.93D-03 DEPred=-2.80D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 5.0454D-01 5.6512D-01 Trust test= 1.05D+00 RLast= 1.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00735 0.05907 0.05913 0.06348 0.06918 Eigenvalues --- 0.15941 0.16000 0.16000 0.16835 0.22405 Eigenvalues --- 0.22816 0.30280 0.31854 0.31861 0.31888 Eigenvalues --- 0.32318 0.48518 0.55021 RFO step: Lambda=-5.84099081D-04 EMin= 7.35122162D-03 Quartic linear search produced a step of 0.10084. Iteration 1 RMS(Cart)= 0.03289747 RMS(Int)= 0.00060973 Iteration 2 RMS(Cart)= 0.00062782 RMS(Int)= 0.00005808 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85304 0.00079 0.00181 0.00243 0.00424 2.85729 R2 2.07816 -0.00148 -0.00332 -0.00462 -0.00794 2.07022 R3 2.07966 -0.00100 -0.00317 -0.00297 -0.00614 2.07352 R4 2.60182 0.00460 0.00511 0.00845 0.01356 2.61538 R5 2.07813 -0.00148 -0.00330 -0.00460 -0.00790 2.07023 R6 2.07967 -0.00100 -0.00317 -0.00297 -0.00615 2.07352 R7 2.60185 0.00459 0.00511 0.00843 0.01354 2.61539 A1 1.91780 0.00114 -0.00146 0.01116 0.00962 1.92743 A2 1.90367 0.00041 -0.00291 0.00492 0.00193 1.90559 A3 1.92688 0.00088 -0.00057 0.00097 0.00040 1.92728 A4 1.88477 0.00035 -0.00035 0.01234 0.01183 1.89660 A5 1.91256 -0.00142 0.00245 -0.01314 -0.01068 1.90188 A6 1.91766 -0.00137 0.00296 -0.01595 -0.01300 1.90466 A7 1.91798 0.00112 -0.00148 0.01102 0.00947 1.92745 A8 1.90354 0.00043 -0.00289 0.00503 0.00206 1.90560 A9 1.92685 0.00088 -0.00054 0.00096 0.00042 1.92727 A10 1.88478 0.00035 -0.00037 0.01234 0.01182 1.89660 A11 1.91251 -0.00141 0.00243 -0.01309 -0.01065 1.90186 A12 1.91767 -0.00138 0.00295 -0.01596 -0.01302 1.90465 D1 3.12936 -0.00166 -0.00123 -0.08278 -0.08410 3.04526 D2 -1.09084 -0.00033 -0.00441 -0.05833 -0.06274 -1.15358 D3 1.01780 -0.00120 -0.00295 -0.07425 -0.07724 0.94056 D4 -1.09088 -0.00033 -0.00439 -0.05832 -0.06271 -1.15360 D5 0.97210 0.00101 -0.00757 -0.03388 -0.04136 0.93074 D6 3.08074 0.00013 -0.00611 -0.04979 -0.05586 3.02489 D7 1.01784 -0.00121 -0.00296 -0.07429 -0.07729 0.94055 D8 3.08083 0.00013 -0.00613 -0.04985 -0.05594 3.02489 D9 -1.09371 -0.00075 -0.00468 -0.06576 -0.07043 -1.16415 Item Value Threshold Converged? Maximum Force 0.004601 0.000450 NO RMS Force 0.001572 0.000300 NO Maximum Displacement 0.073068 0.001800 NO RMS Displacement 0.032934 0.001200 NO Predicted change in Energy=-3.201503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830015 -0.008543 -0.004544 2 6 0 2.341963 -0.022242 -0.004524 3 1 0 0.456856 1.020273 0.044854 4 1 0 0.465293 -0.470333 -0.930669 5 1 0 2.715148 -1.051052 0.044932 6 1 0 2.706721 0.439516 -0.930652 7 9 0 0.340571 -0.717146 1.078867 8 9 0 2.831368 0.686407 1.078883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512010 0.000000 3 H 1.095513 2.154740 0.000000 4 H 1.097260 2.140192 1.781466 0.000000 5 H 2.154762 1.095519 3.064354 2.520095 0.000000 6 H 2.140200 1.097261 2.520076 2.419055 1.781467 7 F 1.383999 2.379538 2.025174 2.028474 2.611347 8 F 2.379534 1.384006 2.611320 3.312802 2.025173 6 7 8 6 H 0.000000 7 F 3.312808 0.000000 8 F 2.028478 2.859026 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695062 0.521996 0.297378 2 6 0 0.695062 0.522002 -0.297375 3 1 0 -0.643355 0.472567 1.390553 4 1 0 -1.209468 1.448125 0.011633 5 1 0 0.643381 0.472578 -1.390558 6 1 0 1.209475 1.448126 -0.011620 7 9 0 -1.419586 -0.561407 -0.168194 8 9 0 1.419582 -0.561413 0.168191 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9260819 5.1025448 4.4009240 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.7288993199 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000003 -0.002856 0.000000 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -278.284360461 A.U. after 11 cycles NFock= 11 Conv=0.46D-09 -V/T= 2.0072 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002551266 -0.000092740 -0.001232692 2 6 -0.002545813 0.000090721 -0.001227731 3 1 0.000169005 0.000669799 0.000908986 4 1 -0.000463851 -0.000464040 -0.000521151 5 1 -0.000172222 -0.000667018 0.000908164 6 1 0.000462491 0.000464043 -0.000520665 7 9 -0.000620214 -0.000804476 0.000843843 8 9 0.000619337 0.000803712 0.000841245 ------------------------------------------------------------------- Cartesian Forces: Max 0.002551266 RMS 0.000989953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001642493 RMS 0.000624075 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= -3.91D-04 DEPred=-3.20D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 8.4853D-01 6.1059D-01 Trust test= 1.22D+00 RLast= 2.04D-01 DXMaxT set to 6.11D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00528 0.05914 0.05928 0.06271 0.06538 Eigenvalues --- 0.16000 0.16000 0.16273 0.17343 0.22397 Eigenvalues --- 0.22661 0.31608 0.31854 0.31861 0.31971 Eigenvalues --- 0.36097 0.46231 0.55021 RFO step: Lambda=-9.45829728D-05 EMin= 5.27908700D-03 Quartic linear search produced a step of 0.35227. Iteration 1 RMS(Cart)= 0.02328682 RMS(Int)= 0.00028719 Iteration 2 RMS(Cart)= 0.00028937 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85729 -0.00164 0.00149 -0.00693 -0.00544 2.85185 R2 2.07022 0.00061 -0.00280 0.00294 0.00014 2.07036 R3 2.07352 0.00079 -0.00216 0.00336 0.00120 2.07472 R4 2.61538 0.00129 0.00478 0.00225 0.00702 2.62240 R5 2.07023 0.00061 -0.00278 0.00292 0.00013 2.07037 R6 2.07352 0.00079 -0.00217 0.00336 0.00119 2.07472 R7 2.61539 0.00129 0.00477 0.00224 0.00701 2.62241 A1 1.92743 -0.00067 0.00339 -0.00808 -0.00471 1.92272 A2 1.90559 0.00045 0.00068 0.00387 0.00453 1.91012 A3 1.92728 0.00024 0.00014 -0.00001 0.00012 1.92740 A4 1.89660 0.00039 0.00417 0.00392 0.00806 1.90466 A5 1.90188 -0.00006 -0.00376 -0.00039 -0.00417 1.89771 A6 1.90466 -0.00036 -0.00458 0.00084 -0.00374 1.90092 A7 1.92745 -0.00067 0.00334 -0.00808 -0.00476 1.92269 A8 1.90560 0.00045 0.00073 0.00383 0.00454 1.91014 A9 1.92727 0.00024 0.00015 0.00000 0.00014 1.92741 A10 1.89660 0.00039 0.00416 0.00393 0.00806 1.90465 A11 1.90186 -0.00006 -0.00375 -0.00038 -0.00415 1.89772 A12 1.90465 -0.00036 -0.00458 0.00084 -0.00374 1.90091 D1 3.04526 -0.00068 -0.02962 -0.02917 -0.05881 2.98645 D2 -1.15358 -0.00032 -0.02210 -0.02688 -0.04898 -1.20256 D3 0.94056 -0.00033 -0.02721 -0.02342 -0.05064 0.88992 D4 -1.15360 -0.00032 -0.02209 -0.02687 -0.04896 -1.20255 D5 0.93074 0.00004 -0.01457 -0.02457 -0.03913 0.89162 D6 3.02489 0.00003 -0.01968 -0.02112 -0.04079 2.98410 D7 0.94055 -0.00033 -0.02723 -0.02340 -0.05064 0.88992 D8 3.02489 0.00003 -0.01971 -0.02111 -0.04081 2.98409 D9 -1.16415 0.00002 -0.02481 -0.01765 -0.04247 -1.20661 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.052610 0.001800 NO RMS Displacement 0.023306 0.001200 NO Predicted change in Energy=-7.357097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831458 -0.008335 -0.006978 2 6 0 2.340525 -0.022438 -0.006953 3 1 0 0.463403 1.020499 0.072694 4 1 0 0.461882 -0.451327 -0.941079 5 1 0 2.708547 -1.051283 0.072771 6 1 0 2.710154 0.420505 -0.941054 7 9 0 0.340123 -0.741570 1.063868 8 9 0 2.831843 0.710830 1.063881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509133 0.000000 3 H 1.095587 2.148871 0.000000 4 H 1.097895 2.141457 1.787179 0.000000 5 H 2.148852 1.095590 3.054988 2.536798 0.000000 6 H 2.141471 1.097893 2.536842 2.411393 1.787177 7 F 1.387715 2.380213 2.025466 2.029502 2.586045 8 F 2.380226 1.387718 2.586089 3.314693 2.025473 6 7 8 6 H 0.000000 7 F 3.314691 0.000000 8 F 2.029498 2.884117 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689297 0.516656 0.306996 2 6 0 0.689289 0.516656 -0.306993 3 1 0 -0.617119 0.436965 1.397295 4 1 0 -1.204744 1.450757 0.047875 5 1 0 0.617078 0.436951 -1.397291 6 1 0 1.204746 1.450757 -0.047904 7 9 0 -1.432011 -0.554188 -0.169894 8 9 0 1.432021 -0.554180 0.169894 --------------------------------------------------------------------- Rotational constants (GHZ): 17.0834734 5.0379878 4.3784639 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5351730459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000004 -0.002566 -0.000002 Ang= 0.29 deg. ExpMin= 1.61D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -278.284442248 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447613 -0.000737097 0.000623954 2 6 -0.000445518 0.000735613 0.000626086 3 1 -0.000182008 0.000414993 0.000007044 4 1 -0.000227716 0.000065201 -0.000068535 5 1 0.000182777 -0.000412899 0.000007525 6 1 0.000226564 -0.000064493 -0.000069733 7 9 0.000224379 0.000217266 -0.000562569 8 9 -0.000226092 -0.000218584 -0.000563772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737097 RMS 0.000388687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630387 RMS 0.000236007 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= -8.18D-05 DEPred=-7.36D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.0269D+00 4.2906D-01 Trust test= 1.11D+00 RLast= 1.43D-01 DXMaxT set to 6.11D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00430 0.05936 0.06036 0.06251 0.06817 Eigenvalues --- 0.15971 0.16000 0.16000 0.17875 0.22410 Eigenvalues --- 0.22969 0.31681 0.31854 0.31861 0.32033 Eigenvalues --- 0.33705 0.48909 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.90156118D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10687 -0.10687 Iteration 1 RMS(Cart)= 0.00527524 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00001428 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85185 -0.00026 -0.00058 -0.00047 -0.00105 2.85080 R2 2.07036 0.00045 0.00001 0.00138 0.00139 2.07175 R3 2.07472 0.00011 0.00013 0.00017 0.00030 2.07502 R4 2.62240 -0.00063 0.00075 -0.00145 -0.00070 2.62170 R5 2.07037 0.00045 0.00001 0.00137 0.00139 2.07175 R6 2.07472 0.00011 0.00013 0.00017 0.00030 2.07502 R7 2.62241 -0.00063 0.00075 -0.00145 -0.00070 2.62170 A1 1.92272 0.00001 -0.00050 0.00041 -0.00009 1.92263 A2 1.91012 0.00028 0.00048 0.00135 0.00184 1.91196 A3 1.92740 -0.00005 0.00001 -0.00023 -0.00022 1.92718 A4 1.90466 -0.00016 0.00086 -0.00162 -0.00076 1.90390 A5 1.89771 0.00004 -0.00045 0.00079 0.00034 1.89805 A6 1.90092 -0.00013 -0.00040 -0.00075 -0.00115 1.89977 A7 1.92269 0.00002 -0.00051 0.00043 -0.00008 1.92261 A8 1.91014 0.00027 0.00049 0.00134 0.00182 1.91197 A9 1.92741 -0.00005 0.00002 -0.00024 -0.00023 1.92719 A10 1.90465 -0.00016 0.00086 -0.00161 -0.00075 1.90390 A11 1.89772 0.00004 -0.00044 0.00078 0.00034 1.89805 A12 1.90091 -0.00013 -0.00040 -0.00074 -0.00114 1.89977 D1 2.98645 -0.00002 -0.00629 -0.00409 -0.01038 2.97607 D2 -1.20256 -0.00004 -0.00523 -0.00497 -0.01021 -1.21277 D3 0.88992 -0.00005 -0.00541 -0.00519 -0.01060 0.87932 D4 -1.20255 -0.00004 -0.00523 -0.00498 -0.01021 -1.21277 D5 0.89162 -0.00005 -0.00418 -0.00586 -0.01004 0.88157 D6 2.98410 -0.00006 -0.00436 -0.00608 -0.01044 2.97366 D7 0.88992 -0.00005 -0.00541 -0.00519 -0.01060 0.87931 D8 2.98409 -0.00006 -0.00436 -0.00607 -0.01043 2.97366 D9 -1.20661 -0.00008 -0.00454 -0.00629 -0.01083 -1.21744 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.010444 0.001800 NO RMS Displacement 0.005275 0.001200 NO Predicted change in Energy=-4.447320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831738 -0.008245 -0.006831 2 6 0 2.340248 -0.022533 -0.006806 3 1 0 0.463658 1.020935 0.078218 4 1 0 0.460197 -0.446250 -0.942689 5 1 0 2.708311 -1.051715 0.078297 6 1 0 2.711828 0.415431 -0.942667 7 9 0 0.340667 -0.747069 1.059807 8 9 0 2.831290 0.716328 1.059820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508578 0.000000 3 H 1.096325 2.148871 0.000000 4 H 1.098053 2.142429 1.787427 0.000000 5 H 2.148862 1.096325 3.055217 2.542247 0.000000 6 H 2.142435 1.098053 2.542265 2.410878 1.787427 7 F 1.387346 2.379273 2.025952 2.028489 2.581068 8 F 2.379277 1.387346 2.581086 3.314168 2.025953 6 7 8 6 H 0.000000 7 F 3.314168 0.000000 8 F 2.028488 2.888725 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688018 0.514642 0.309168 2 6 0 0.688015 0.514641 -0.309168 3 1 0 -0.612241 0.429570 1.399557 4 1 0 -1.204087 1.450501 0.057054 5 1 0 0.612225 0.429560 -1.399555 6 1 0 1.204089 1.450500 -0.057067 7 9 0 -1.434253 -0.551992 -0.170575 8 9 0 1.434257 -0.551989 0.170576 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1405956 5.0258593 4.3771944 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5384298214 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.64D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000487 0.000001 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -278.284447578 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084458 -0.000373808 0.000270281 2 6 0.000084530 0.000373573 0.000270872 3 1 0.000021895 0.000013718 -0.000034513 4 1 -0.000041796 0.000096316 -0.000038456 5 1 -0.000021234 -0.000013546 -0.000034522 6 1 0.000041413 -0.000096198 -0.000038817 7 9 0.000090291 0.000150698 -0.000197426 8 9 -0.000090641 -0.000150754 -0.000197419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000373808 RMS 0.000159218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263963 RMS 0.000079841 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= -5.33D-06 DEPred=-4.45D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.0269D+00 9.4576D-02 Trust test= 1.20D+00 RLast= 3.15D-02 DXMaxT set to 6.11D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00376 0.05934 0.06174 0.06243 0.06931 Eigenvalues --- 0.15291 0.16000 0.16000 0.18426 0.22406 Eigenvalues --- 0.23064 0.31474 0.31854 0.31861 0.32396 Eigenvalues --- 0.34038 0.45533 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.80322954D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26632 -0.28144 0.01512 Iteration 1 RMS(Cart)= 0.00156800 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85080 0.00001 -0.00020 0.00015 -0.00005 2.85075 R2 2.07175 0.00000 0.00037 -0.00024 0.00013 2.07189 R3 2.07502 0.00001 0.00006 0.00002 0.00009 2.07511 R4 2.62170 -0.00026 -0.00029 -0.00038 -0.00067 2.62104 R5 2.07175 0.00000 0.00037 -0.00024 0.00013 2.07189 R6 2.07502 0.00001 0.00006 0.00002 0.00009 2.07511 R7 2.62170 -0.00026 -0.00029 -0.00038 -0.00067 2.62103 A1 1.92263 -0.00006 0.00005 -0.00073 -0.00068 1.92194 A2 1.91196 0.00007 0.00042 0.00036 0.00078 1.91274 A3 1.92718 0.00002 -0.00006 0.00033 0.00027 1.92746 A4 1.90390 -0.00005 -0.00032 -0.00049 -0.00081 1.90309 A5 1.89805 0.00002 0.00015 -0.00012 0.00003 1.89808 A6 1.89977 0.00001 -0.00025 0.00066 0.00041 1.90018 A7 1.92261 -0.00006 0.00005 -0.00072 -0.00067 1.92194 A8 1.91197 0.00007 0.00042 0.00035 0.00077 1.91274 A9 1.92719 0.00002 -0.00006 0.00033 0.00027 1.92746 A10 1.90390 -0.00005 -0.00032 -0.00049 -0.00081 1.90309 A11 1.89805 0.00002 0.00015 -0.00012 0.00003 1.89808 A12 1.89977 0.00001 -0.00025 0.00066 0.00041 1.90018 D1 2.97607 0.00002 -0.00187 -0.00078 -0.00266 2.97342 D2 -1.21277 -0.00003 -0.00198 -0.00162 -0.00360 -1.21637 D3 0.87932 0.00003 -0.00206 -0.00037 -0.00243 0.87689 D4 -1.21277 -0.00003 -0.00198 -0.00162 -0.00360 -1.21637 D5 0.88157 -0.00009 -0.00208 -0.00246 -0.00454 0.87704 D6 2.97366 -0.00003 -0.00216 -0.00121 -0.00337 2.97029 D7 0.87931 0.00003 -0.00206 -0.00037 -0.00243 0.87689 D8 2.97366 -0.00003 -0.00216 -0.00121 -0.00337 2.97029 D9 -1.21744 0.00003 -0.00224 0.00004 -0.00220 -1.21964 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.003291 0.001800 NO RMS Displacement 0.001568 0.001200 NO Predicted change in Energy=-6.003425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831747 -0.008577 -0.006684 2 6 0 2.340239 -0.022204 -0.006658 3 1 0 0.463898 1.020644 0.079755 4 1 0 0.459601 -0.444509 -0.943322 5 1 0 2.708084 -1.051423 0.079834 6 1 0 2.712417 0.413691 -0.943301 7 9 0 0.340762 -0.748522 1.058756 8 9 0 2.831188 0.717782 1.058769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508553 0.000000 3 H 1.096395 2.148408 0.000000 4 H 1.098098 2.143008 1.787003 0.000000 5 H 2.148406 1.096395 3.054477 2.543790 0.000000 6 H 2.143007 1.098098 2.543791 2.410745 1.787003 7 F 1.386992 2.379192 2.025723 2.028513 2.579583 8 F 2.379192 1.386992 2.579585 3.314169 2.025723 6 7 8 6 H 0.000000 7 F 3.314169 0.000000 8 F 2.028512 2.890029 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687873 0.514043 0.309457 2 6 0 0.687874 0.514043 -0.309457 3 1 0 -0.610925 0.427578 1.399724 4 1 0 -1.203881 1.450683 0.059935 5 1 0 0.610924 0.427577 -1.399724 6 1 0 1.203882 1.450683 -0.059935 7 9 0 -1.434896 -0.551391 -0.170704 8 9 0 1.434896 -0.551391 0.170704 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1604815 5.0224361 4.3764528 Standard basis: 6-31G(d,p) (6D, 7F) There are 80 symmetry adapted cartesian basis functions of A symmetry. There are 80 symmetry adapted basis functions of A symmetry. 80 basis functions, 140 primitive gaussians, 80 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.5450695268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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= 80 RedAO= T EigKep= 4.65D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Initial guess from the checkpoint file: "H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\Project\wl4015_c2h4f2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000119 0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6194072. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -278.284448244 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0073 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115479 -0.000021858 0.000065635 2 6 0.000115140 0.000021828 0.000065477 3 1 0.000010591 0.000001006 -0.000023693 4 1 0.000029307 0.000020586 0.000003068 5 1 -0.000010430 -0.000000994 -0.000023695 6 1 -0.000029276 -0.000020654 0.000003065 7 9 0.000033939 0.000018002 -0.000045034 8 9 -0.000033792 -0.000017916 -0.000044821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115479 RMS 0.000044276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056027 RMS 0.000023524 Search for a local minimum. Step number 6 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 6 DE= -6.66D-07 DEPred=-6.00D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.89D-03 DXMaxT set to 6.11D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00355 0.05816 0.05931 0.06243 0.06694 Eigenvalues --- 0.16000 0.16000 0.16450 0.18421 0.22404 Eigenvalues --- 0.23126 0.31660 0.31854 0.31861 0.32579 Eigenvalues --- 0.35758 0.42320 0.55021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.47863204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04773 -0.01442 -0.04755 0.01424 Iteration 1 RMS(Cart)= 0.00021723 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85075 0.00004 0.00004 0.00009 0.00013 2.85088 R2 2.07189 0.00000 0.00005 -0.00004 0.00001 2.07190 R3 2.07511 -0.00002 0.00000 -0.00003 -0.00004 2.07507 R4 2.62104 -0.00006 -0.00016 -0.00004 -0.00020 2.62084 R5 2.07189 0.00000 0.00005 -0.00004 0.00001 2.07190 R6 2.07511 -0.00002 0.00000 -0.00004 -0.00004 2.07507 R7 2.62103 -0.00006 -0.00016 -0.00004 -0.00020 2.62084 A1 1.92194 0.00000 0.00003 -0.00007 -0.00004 1.92190 A2 1.91274 -0.00003 0.00003 -0.00026 -0.00023 1.91251 A3 1.92746 -0.00002 0.00000 -0.00001 -0.00001 1.92745 A4 1.90309 0.00001 -0.00018 0.00004 -0.00014 1.90295 A5 1.89808 0.00002 0.00007 0.00020 0.00027 1.89836 A6 1.90018 0.00002 0.00003 0.00011 0.00014 1.90032 A7 1.92194 0.00000 0.00003 -0.00007 -0.00004 1.92190 A8 1.91274 -0.00003 0.00003 -0.00026 -0.00023 1.91251 A9 1.92746 -0.00002 0.00000 -0.00001 -0.00001 1.92745 A10 1.90309 0.00001 -0.00018 0.00004 -0.00014 1.90295 A11 1.89808 0.00002 0.00007 0.00020 0.00027 1.89836 A12 1.90018 0.00002 0.00003 0.00011 0.00014 1.90032 D1 2.97342 0.00002 0.00037 -0.00024 0.00013 2.97354 D2 -1.21637 0.00001 0.00019 -0.00040 -0.00022 -1.21658 D3 0.87689 0.00000 0.00025 -0.00044 -0.00019 0.87670 D4 -1.21637 0.00001 0.00019 -0.00040 -0.00022 -1.21658 D5 0.87704 -0.00001 0.00001 -0.00056 -0.00056 0.87648 D6 2.97029 -0.00001 0.00007 -0.00060 -0.00053 2.96976 D7 0.87689 0.00000 0.00025 -0.00044 -0.00019 0.87670 D8 2.97029 -0.00001 0.00007 -0.00060 -0.00053 2.96976 D9 -1.21964 -0.00002 0.00014 -0.00064 -0.00050 -1.22014 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-4.614011D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5086 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0964 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0981 -DE/DX = 0.0 ! ! R4 R(1,7) 1.387 -DE/DX = -0.0001 ! ! R5 R(2,5) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0981 -DE/DX = 0.0 ! ! R7 R(2,8) 1.387 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 110.1191 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.5917 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4351 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0388 -DE/DX = 0.0 ! ! A5 A(3,1,7) 108.7521 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.8724 -DE/DX = 0.0 ! ! A7 A(1,2,5) 110.119 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.5917 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.4351 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.0389 -DE/DX = 0.0 ! ! A11 A(5,2,8) 108.7521 -DE/DX = 0.0 ! ! A12 A(6,2,8) 108.8724 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 170.3642 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -69.6927 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 50.2419 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -69.6927 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 50.2504 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 170.185 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 50.2419 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 170.185 -DE/DX = 0.0 ! ! D9 D(7,1,2,8) -69.8805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831747 -0.008577 -0.006684 2 6 0 2.340239 -0.022204 -0.006658 3 1 0 0.463898 1.020644 0.079755 4 1 0 0.459601 -0.444509 -0.943322 5 1 0 2.708084 -1.051423 0.079834 6 1 0 2.712417 0.413691 -0.943301 7 9 0 0.340762 -0.748522 1.058756 8 9 0 2.831188 0.717782 1.058769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508553 0.000000 3 H 1.096395 2.148408 0.000000 4 H 1.098098 2.143008 1.787003 0.000000 5 H 2.148406 1.096395 3.054477 2.543790 0.000000 6 H 2.143007 1.098098 2.543791 2.410745 1.787003 7 F 1.386992 2.379192 2.025723 2.028513 2.579583 8 F 2.379192 1.386992 2.579585 3.314169 2.025723 6 7 8 6 H 0.000000 7 F 3.314169 0.000000 8 F 2.028512 2.890029 0.000000 Stoichiometry C2H4F2 Framework group C1[X(C2H4F2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687873 0.514043 0.309457 2 6 0 0.687874 0.514043 -0.309457 3 1 0 -0.610925 0.427578 1.399724 4 1 0 -1.203881 1.450683 0.059935 5 1 0 0.610924 0.427577 -1.399724 6 1 0 1.203882 1.450683 -0.059935 7 9 0 -1.434896 -0.551391 -0.170704 8 9 0 1.434896 -0.551391 0.170704 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1604815 5.0224361 4.3764528 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.67652 -24.67652 -10.26918 -10.26893 -1.18958 Alpha occ. eigenvalues -- -1.17840 -0.76988 -0.63712 -0.51716 -0.51625 Alpha occ. eigenvalues -- -0.48682 -0.45870 -0.45272 -0.38554 -0.34266 Alpha occ. eigenvalues -- -0.34160 -0.32336 Alpha virt. eigenvalues -- 0.09450 0.11079 0.11482 0.14990 0.17048 Alpha virt. eigenvalues -- 0.17561 0.22961 0.50372 0.52198 0.53603 Alpha virt. eigenvalues -- 0.57784 0.63004 0.65091 0.76023 0.81171 Alpha virt. eigenvalues -- 0.83583 0.88339 0.92038 1.05919 1.14359 Alpha virt. eigenvalues -- 1.17385 1.18194 1.31503 1.35954 1.37814 Alpha virt. eigenvalues -- 1.38846 1.41585 1.60650 1.61704 1.73505 Alpha virt. eigenvalues -- 1.75627 1.79446 1.82825 1.84363 1.95134 Alpha virt. eigenvalues -- 1.96040 1.98411 1.98924 2.01360 2.03600 Alpha virt. eigenvalues -- 2.07856 2.09123 2.17662 2.28788 2.30440 Alpha virt. eigenvalues -- 2.43673 2.44583 2.64379 2.71973 2.73093 Alpha virt. eigenvalues -- 2.76680 2.87330 2.87998 3.04010 3.04154 Alpha virt. eigenvalues -- 3.22661 3.25192 3.37954 3.48252 4.06570 Alpha virt. eigenvalues -- 4.22522 4.45109 4.56930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.709859 0.333427 0.361783 0.333167 -0.040491 -0.036707 2 C 0.333427 4.709858 -0.040491 -0.036707 0.361783 0.333167 3 H 0.361783 -0.040491 0.645292 -0.048157 0.006960 -0.001843 4 H 0.333167 -0.036707 -0.048157 0.684942 -0.001843 0.005449 5 H -0.040491 0.361783 0.006960 -0.001843 0.645292 -0.048157 6 H -0.036707 0.333167 -0.001843 0.005449 -0.048157 0.684942 7 F 0.258317 -0.030497 -0.032692 -0.031116 -0.000478 0.002585 8 F -0.030497 0.258317 -0.000478 0.002585 -0.032692 -0.031116 7 8 1 C 0.258317 -0.030497 2 C -0.030497 0.258317 3 H -0.032692 -0.000478 4 H -0.031116 0.002585 5 H -0.000478 -0.032692 6 H 0.002585 -0.031116 7 F 9.146064 0.000267 8 F 0.000267 9.146064 Mulliken charges: 1 1 C 0.111143 2 C 0.111143 3 H 0.109627 4 H 0.091680 5 H 0.109627 6 H 0.091680 7 F -0.312450 8 F -0.312450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312450 2 C 0.312450 7 F -0.312450 8 F -0.312450 Electronic spatial extent (au): = 283.9383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.4394 Z= 0.0000 Tot= 2.4394 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5788 YY= -21.9075 ZZ= -21.2456 XY= 0.0000 XZ= -1.1350 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6681 YY= 1.0031 ZZ= 1.6650 XY= 0.0000 XZ= -1.1350 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -6.8421 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.8874 XXZ= 0.0000 XZZ= 0.0000 YZZ= -2.5203 YYZ= 0.0000 XYZ= 0.1196 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -187.0973 YYYY= -68.6555 ZZZZ= -39.3363 XXXY= 0.0000 XXXZ= 2.9548 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6981 ZZZY= 0.0000 XXYY= -40.4771 XXZZ= -36.9530 YYZZ= -19.2034 XXYZ= 0.0000 YYXZ= 1.7013 ZZXY= 0.0000 N-N= 1.275450695268D+02 E-N=-9.136353589959D+02 KE= 2.762793927360D+02 1|1| IMPERIAL COLLEGE-CHWS-127|FOpt|RB3LYP|6-31G(d,p)|C2H4F2|WL4015|03 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||C2H4F2 optimisation||0,1|C,0.831747206,-0.0085773717,-0.00668 44316|C,2.3402390595,-0.0222042685,-0.0066583698|H,0.4638980205,1.0206 439366,0.0797550156|H,0.4596006974,-0.4445089197,-0.9433222999|H,2.708 0835727,-1.0514227395,0.0798340736|H,2.7124174383,0.4136905226,-0.9433 006996|F,0.3407617571,-0.7485216342,1.058755979|F,2.8311879485,0.71778 16144,1.0587693826||Version=EM64W-G09RevD.01|State=1-A|HF=-278.2844482 |RMSD=2.415e-009|RMSF=4.428e-005|Dipole=0.0000167,-0.0000185,-0.959736 2|Quadrupole=-0.8417777,0.0959794,0.7457983,-1.7569666,0.0000085,-0.00 00172|PG=C01 [X(C2H4F2)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 2 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 12:45:16 2018.