Entering Link 1 = C:\G09W\l1.exe PID= 4752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module 2\MINIPROJECT\6-31+G(d)\631_OP_ Cl_ja2209.chk --------------------------------------- # opt b3lyp/6-31+g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.10146 N 0. 0. -1.13055 N 0. 0. 1.33346 Cl 0. -1.58298 -1.7224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.232 estimate D2E/DX2 ! ! R2 R(1,3) 1.232 estimate D2E/DX2 ! ! R3 R(2,4) 1.69 estimate D2E/DX2 ! ! A1 A(1,2,4) 110.5 estimate D2E/DX2 ! ! A2 L(2,1,3,4,-1) 180.0 estimate D2E/DX2 ! ! A3 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.101455 2 7 0 0.000000 0.000000 -1.130545 3 7 0 0.000000 0.000000 1.333455 4 17 0 0.000000 -1.582976 -1.722395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.232000 0.000000 3 N 1.232000 2.464000 0.000000 4 Cl 2.415004 1.690000 3.441516 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.708173 0.815933 0.000000 2 7 0 -0.708173 -0.416067 0.000000 3 7 0 -0.708173 2.047933 0.000000 4 17 0 0.874803 -1.007917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 34.6092528 3.6304439 3.2857727 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 134.2517732411 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.321957183 A.U. after 13 cycles Convg = 0.3031D-08 -V/T = 2.0051 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.61363 -14.55266 -14.47068 -14.47028 -9.52746 Alpha occ. eigenvalues -- -7.29469 -7.28014 -7.27996 -1.16346 -1.01782 Alpha occ. eigenvalues -- -0.87323 -0.59962 -0.53949 -0.53578 -0.49529 Alpha occ. eigenvalues -- -0.39279 -0.38585 -0.33728 -0.28667 Alpha virt. eigenvalues -- -0.13200 -0.05307 -0.02546 0.01746 0.05495 Alpha virt. eigenvalues -- 0.06435 0.07115 0.09356 0.10319 0.11384 Alpha virt. eigenvalues -- 0.12167 0.14313 0.15243 0.16150 0.17857 Alpha virt. eigenvalues -- 0.20056 0.23800 0.24841 0.29879 0.34957 Alpha virt. eigenvalues -- 0.52782 0.54664 0.57926 0.57956 0.61223 Alpha virt. eigenvalues -- 0.70926 0.73240 0.79164 0.82187 0.82940 Alpha virt. eigenvalues -- 0.82959 0.85308 0.89594 0.90630 0.94221 Alpha virt. eigenvalues -- 0.98100 0.99130 1.05829 1.11174 1.24522 Alpha virt. eigenvalues -- 1.32798 1.39069 1.41160 1.43052 1.48214 Alpha virt. eigenvalues -- 1.53079 1.70382 1.83396 1.94500 1.99494 Alpha virt. eigenvalues -- 2.00484 2.23413 2.39343 2.68273 2.77729 Alpha virt. eigenvalues -- 2.80904 3.16178 3.69454 3.85618 4.20405 Alpha virt. eigenvalues -- 4.29254 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.430150 -0.211338 0.028552 -0.063331 2 N -0.211338 9.185334 -1.697354 0.126953 3 N 0.028552 -1.697354 9.179545 -0.057064 4 Cl -0.063331 0.126953 -0.057064 16.952135 Mulliken atomic charges: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.815967 2 N -0.403595 3 N -0.453679 4 Cl 0.041307 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 338.1631 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5464 Y= -0.2706 Z= 0.0000 Tot= 0.6098 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.2025 YY= -32.1864 ZZ= -29.2071 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6629 YY= -2.3211 ZZ= 0.6582 XY= -0.8125 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6476 YYY= -11.5662 ZZZ= 0.0000 XYY= 4.7215 XXY= -1.7659 XXZ= 0.0000 XZZ= 0.4019 YZZ= -1.0109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.3651 YYYY= -297.5935 ZZZZ= -29.9143 XXXY= 52.9748 XXXZ= 0.0000 YYYX= 66.3825 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.4585 XXZZ= -28.3999 YYZZ= -53.3510 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 21.1432 N-N= 1.342517732411D+02 E-N=-1.744010077248D+03 KE= 6.211729755868D+02 Symmetry A' KE= 5.682939077779D+02 Symmetry A" KE= 5.287906780889D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.004212183 0.152163772 2 7 0.000000000 0.033123815 0.010213651 3 7 0.000000000 0.005406239 -0.144265292 4 17 0.000000000 -0.034317872 -0.018112131 ------------------------------------------------------------------- Cartesian Forces: Max 0.152163772 RMS 0.062396935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.144277493 RMS 0.061600171 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90258 R2 0.00000 0.90258 R3 0.00000 0.00000 0.37121 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.03517 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 Eigenvalues --- 0.03517 0.03517 0.25000 0.37121 0.90258 Eigenvalues --- 0.90258 RFO step: Lambda=-2.94752990D-02 EMin= 3.51712281D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15505701 RMS(Int)= 0.01391469 Iteration 2 RMS(Cart)= 0.01304979 RMS(Int)= 0.00003362 Iteration 3 RMS(Cart)= 0.00004039 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.91D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32814 0.00787 0.00000 0.00845 0.00845 2.33659 R2 2.32814 -0.14428 0.00000 -0.15479 -0.15479 2.17335 R3 3.19364 0.03851 0.00000 0.09612 0.09612 3.28976 A1 1.92859 0.01564 0.00000 0.05597 0.05597 1.98456 A2 3.14159 0.01271 0.00000 0.19657 0.19657 3.33816 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.144277 0.000450 NO RMS Force 0.061600 0.000300 NO Maximum Displacement 0.202112 0.001800 NO RMS Displacement 0.150731 0.001200 NO Predicted change in Energy=-1.584363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.074464 0.170212 2 7 0 0.000000 -0.024223 -1.065238 3 7 0 0.000000 0.104142 1.306345 4 17 0 0.000000 -1.588431 -1.829349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.236471 0.000000 3 N 1.150086 2.375054 0.000000 4 Cl 2.508054 1.740865 3.563337 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.096411 0.185904 0.000000 2 7 0 0.000000 0.757518 0.000000 3 7 0 2.200424 -0.136358 0.000000 4 17 0 -1.357520 -0.332321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 45.3985049 3.3565902 3.1255026 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 133.3871449105 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219186. SCF Done: E(RB3LYP) = -624.339157807 A.U. after 14 cycles Convg = 0.2831D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.002517649 0.028933065 2 7 0.000000000 0.012687056 -0.010020083 3 7 0.000000000 -0.004798857 -0.016890175 4 17 0.000000000 -0.010405848 -0.002022807 ------------------------------------------------------------------- Cartesian Forces: Max 0.028933065 RMS 0.011274990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017426230 RMS 0.010467569 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.72D-02 DEPred=-1.58D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 2.74D-01 DXNew= 5.0454D-01 8.2183D-01 Trust test= 1.09D+00 RLast= 2.74D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.90112 R2 0.05905 0.78012 R3 -0.01443 0.05048 0.35404 A1 -0.00778 -0.04333 0.00734 0.26511 A2 -0.00467 -0.04588 0.00909 0.01221 0.04456 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.04085 0.26020 0.34978 0.76748 Eigenvalues --- 0.92664 RFO step: Lambda=-2.31609993D-03 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.06614. Iteration 1 RMS(Cart)= 0.10679861 RMS(Int)= 0.00859750 Iteration 2 RMS(Cart)= 0.00805630 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.03D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33659 0.01214 0.00056 0.01461 0.01517 2.35176 R2 2.17335 -0.01743 -0.01024 -0.02553 -0.03577 2.13758 R3 3.28976 0.01022 0.00636 0.03085 0.03721 3.32697 A1 1.98456 -0.00894 0.00370 -0.03765 -0.03395 1.95061 A2 3.33816 -0.00467 0.01300 -0.17577 -0.16277 3.17539 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.017426 0.000450 NO RMS Force 0.010468 0.000300 NO Maximum Displacement 0.162661 0.001800 NO RMS Displacement 0.108229 0.001200 NO Predicted change in Energy=-1.069243D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.003831 0.154005 2 7 0 0.000000 0.014140 -1.090362 3 7 0 0.000000 0.018065 1.284953 4 17 0 0.000000 -1.611350 -1.766626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.244497 0.000000 3 N 1.131160 2.375318 0.000000 4 Cl 2.504584 1.760554 3.459353 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.105364 0.243841 0.000000 2 7 0 0.000000 0.815631 0.000000 3 7 0 2.127051 -0.241626 0.000000 4 17 0 -1.330994 -0.336760 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 36.7168220 3.5203912 3.2123889 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 133.7893626470 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.339068324 A.U. after 13 cycles Convg = 0.5258D-08 -V/T = 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.016379812 -0.018692630 2 7 0.000000000 0.014490557 -0.004934046 3 7 0.000000000 0.006741860 0.022576143 4 17 0.000000000 -0.004852605 0.001050534 ------------------------------------------------------------------- Cartesian Forces: Max 0.022576143 RMS 0.010923293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022712478 RMS 0.011646807 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.95D-05 DEPred=-1.07D-03 R=-8.37D-02 Trust test=-8.37D-02 RLast= 1.75D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85369 R2 0.07256 1.01101 R3 -0.05182 0.06246 0.32458 A1 0.04008 -0.10976 0.04476 0.22870 A2 -0.00634 0.06838 0.00841 -0.01169 0.09965 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= -1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.51726. Iteration 1 RMS(Cart)= 0.05631370 RMS(Int)= 0.00228097 Iteration 2 RMS(Cart)= 0.00208449 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.48D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35176 0.00404 -0.00785 0.00000 -0.00785 2.34391 R2 2.13758 0.02271 0.01850 0.00000 0.01850 2.15608 R3 3.32697 0.00405 -0.01925 0.00000 -0.01925 3.30772 A1 1.95061 -0.00928 0.01756 0.00000 0.01756 1.96817 A2 3.17539 0.01338 0.08419 0.00000 0.08419 3.25959 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.022712 0.000450 NO RMS Force 0.011647 0.000300 NO Maximum Displacement 0.084675 0.001800 NO RMS Displacement 0.056288 0.001200 NO Predicted change in Energy=-5.538757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.039996 0.161813 2 7 0 0.000000 -0.005629 -1.078056 3 7 0 0.000000 0.062873 1.298116 4 17 0 0.000000 -1.600224 -1.799903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.240345 0.000000 3 N 1.140949 2.377159 0.000000 4 Cl 2.506519 1.750370 3.516192 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.100427 0.213673 0.000000 2 7 0 0.000000 0.785964 0.000000 3 7 0 2.167604 -0.189934 0.000000 4 17 0 -1.345660 -0.333407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 40.8388945 3.4296484 3.1639408 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 133.5484096089 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.339701619 A.U. after 12 cycles Convg = 0.8393D-08 -V/T = 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.007761842 0.006946136 2 7 0.000000000 0.013496724 -0.006984509 3 7 0.000000000 0.001964658 0.000442073 4 17 0.000000000 -0.007699540 -0.000403700 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496724 RMS 0.005794690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009162299 RMS 0.005906149 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.85427 R2 0.03918 0.95830 R3 -0.04628 0.04407 0.33382 A1 0.04934 -0.08370 0.04516 0.21578 A2 -0.00812 0.05033 0.01394 -0.01447 0.10539 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.10039 0.18404 0.34747 0.85488 Eigenvalues --- 0.98077 RFO step: Lambda=-9.28232598D-04 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.00469. Iteration 1 RMS(Cart)= 0.02954123 RMS(Int)= 0.00056590 Iteration 2 RMS(Cart)= 0.00080385 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34391 0.00757 0.00003 0.01412 0.01416 2.35807 R2 2.15608 0.00062 -0.00008 -0.00748 -0.00756 2.14852 R3 3.30772 0.00716 0.00008 0.03004 0.03013 3.33785 A1 1.96817 -0.00916 -0.00008 -0.05251 -0.05259 1.91558 A2 3.25959 0.00405 -0.00037 0.03202 0.03165 3.29124 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009162 0.000450 NO RMS Force 0.005906 0.000300 NO Maximum Displacement 0.048945 0.001800 NO RMS Displacement 0.030028 0.001200 NO Predicted change in Energy=-4.664286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.051421 0.158231 2 7 0 0.000000 0.020271 -1.087545 3 7 0 0.000000 0.053218 1.290354 4 17 0 0.000000 -1.605044 -1.779070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.247837 0.000000 3 N 1.136948 2.378127 0.000000 4 Cl 2.483320 1.766312 3.488724 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.088246 0.206356 0.000000 2 7 0 0.000000 0.816946 0.000000 3 7 0 2.151646 -0.195926 0.000000 4 17 0 -1.334073 -0.340684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 38.2429012 3.4866188 3.1953020 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 133.5494304653 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.83D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.340200104 A.U. after 12 cycles Convg = 0.2195D-08 -V/T = 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000064963 -0.003015393 2 7 0.000000000 0.003906002 -0.002126810 3 7 0.000000000 0.000570690 0.007546069 4 17 0.000000000 -0.004541655 -0.002403867 ------------------------------------------------------------------- Cartesian Forces: Max 0.007546069 RMS 0.003062556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007574728 RMS 0.004211482 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -4.98D-04 DEPred=-4.66D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 7.02D-02 DXNew= 4.2426D-01 2.1070D-01 Trust test= 1.07D+00 RLast= 7.02D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.80072 R2 0.04094 1.11907 R3 -0.10128 0.04137 0.27597 A1 0.08173 0.01658 0.08223 0.25332 A2 -0.01972 0.01761 -0.00561 -0.03007 0.10813 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.10091 0.15881 0.34724 0.82387 Eigenvalues --- 1.12639 RFO step: Lambda=-1.82781524D-04 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.07303. Iteration 1 RMS(Cart)= 0.00901809 RMS(Int)= 0.00001296 Iteration 2 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.79D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35807 0.00451 0.00103 0.00742 0.00845 2.36652 R2 2.14852 0.00757 -0.00055 0.00631 0.00576 2.15428 R3 3.33785 0.00510 0.00220 0.01966 0.02186 3.35970 A1 1.91558 0.00160 -0.00384 -0.00033 -0.00417 1.91141 A2 3.29124 -0.00037 0.00231 -0.00522 -0.00291 3.28833 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007575 0.000450 NO RMS Force 0.004211 0.000300 NO Maximum Displacement 0.013385 0.001800 NO RMS Displacement 0.009016 0.001200 NO Predicted change in Energy=-9.392805D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.048197 0.159586 2 7 0 0.000000 0.025666 -1.090545 3 7 0 0.000000 0.051682 1.295198 4 17 0 0.000000 -1.612127 -1.782270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.252311 0.000000 3 N 1.139996 2.385885 0.000000 4 Cl 2.493327 1.777878 3.498438 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.092133 0.211612 0.000000 2 7 0 0.000000 0.824416 0.000000 3 7 0 2.157197 -0.194871 0.000000 4 17 0 -1.337960 -0.346359 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5241114 3.4651863 3.1722435 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 132.9949342701 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.340302915 A.U. after 11 cycles Convg = 0.3629D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000076188 -0.000884960 2 7 0.000000000 0.001009062 0.001619488 3 7 0.000000000 0.000148232 -0.000108703 4 17 0.000000000 -0.001233483 -0.000625825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619488 RMS 0.000728974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001355832 RMS 0.000718169 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -1.03D-04 DEPred=-9.39D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.47D-02 DXNew= 4.2426D-01 7.3989D-02 Trust test= 1.09D+00 RLast= 2.47D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87493 R2 0.09727 1.12107 R3 -0.10363 0.01564 0.22037 A1 0.06521 -0.02162 0.07910 0.26877 A2 -0.02455 0.01713 -0.01407 -0.02882 0.10672 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03517 0.10107 0.13979 0.33155 0.86411 Eigenvalues --- 1.15535 RFO step: Lambda=-7.53438718D-06 EMin= 3.51712281D-02 Quartic linear search produced a step of 0.10734. Iteration 1 RMS(Cart)= 0.00287029 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.66D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36652 -0.00098 0.00091 -0.00123 -0.00033 2.36620 R2 2.15428 -0.00009 0.00062 -0.00079 -0.00017 2.15411 R3 3.35970 0.00136 0.00235 0.00372 0.00607 3.36577 A1 1.91141 0.00048 -0.00045 0.00086 0.00041 1.91182 A2 3.28833 0.00024 -0.00031 0.00338 0.00307 3.29140 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.004676 0.001800 NO RMS Displacement 0.002872 0.001200 NO Predicted change in Energy=-4.736453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.048908 0.160429 2 7 0 0.000000 0.026195 -1.089456 3 7 0 0.000000 0.053313 1.295741 4 17 0 0.000000 -1.613576 -1.784744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.252139 0.000000 3 N 1.139905 2.385351 0.000000 4 Cl 2.496374 1.781088 3.502557 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.092828 0.213266 0.000000 2 7 0 0.000000 0.824476 0.000000 3 7 0 2.159605 -0.188442 0.000000 4 17 0 -1.339237 -0.349712 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5787816 3.4565527 3.1653949 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 132.8862111878 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.340309498 A.U. after 10 cycles Convg = 0.9380D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000131285 -0.001118984 2 7 0.000000000 0.000147572 0.000960192 3 7 0.000000000 0.000030231 0.000246883 4 17 0.000000000 -0.000309088 -0.000088091 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118984 RMS 0.000445184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000853810 RMS 0.000385221 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -6.58D-06 DEPred=-4.74D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.82D-03 DXNew= 4.2426D-01 2.0460D-02 Trust test= 1.39D+00 RLast= 6.82D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.82794 R2 0.10798 1.10118 R3 0.02137 -0.02387 0.17160 A1 0.11753 -0.03850 0.07266 0.27080 A2 -0.00495 0.01359 -0.00228 -0.02093 0.11248 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.03517 0.10770 0.13392 0.28177 0.82154 Eigenvalues --- 1.13907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.16783784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22936 -0.22936 Iteration 1 RMS(Cart)= 0.00075286 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.36620 -0.00085 -0.00007 -0.00108 -0.00115 2.36505 R2 2.15411 0.00026 -0.00004 0.00044 0.00040 2.15451 R3 3.36577 0.00029 0.00139 0.00047 0.00187 3.36763 A1 1.91182 0.00003 0.00009 0.00000 0.00010 1.91192 A2 3.29140 -0.00009 0.00070 -0.00152 -0.00081 3.29059 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-8.540722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.048418 0.160164 2 7 0 0.000000 0.026562 -1.089118 3 7 0 0.000000 0.052978 1.295763 4 17 0 0.000000 -1.614098 -1.784839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.251530 0.000000 3 N 1.140116 2.385027 0.000000 4 Cl 2.496876 1.782075 3.502749 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.092743 0.214658 0.000000 2 7 0 0.000000 0.824773 0.000000 3 7 0 2.159686 -0.187211 0.000000 4 17 0 -1.339235 -0.350914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5406642 3.4559239 3.1645970 Standard basis: 6-31+G(d) (6D, 7F) There are 59 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 80 basis functions, 152 primitive gaussians, 80 cartesian basis functions 19 alpha electrons 19 beta electrons nuclear repulsion energy 132.8678983551 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 80 RedAO= T NBF= 59 21 NBsUse= 80 1.00D-06 NBFU= 59 21 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (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') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=6219040. SCF Done: E(RB3LYP) = -624.340310780 A.U. after 9 cycles Convg = 0.6618D-08 -V/T = 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000030744 -0.000229134 2 7 0.000000000 -0.000023997 0.000288319 3 7 0.000000000 0.000033502 -0.000110578 4 17 0.000000000 -0.000040250 0.000051393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288319 RMS 0.000113564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000316491 RMS 0.000136978 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 2 4 5 6 7 8 DE= -1.28D-06 DEPred=-8.54D-07 R= 1.50D+00 SS= 1.41D+00 RLast= 2.37D-03 DXNew= 4.2426D-01 7.1192D-03 Trust test= 1.50D+00 RLast= 2.37D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.60468 R2 0.10154 1.19151 R3 0.04608 -0.00179 0.18334 A1 0.11679 -0.02183 0.09358 0.28932 A2 -0.02495 -0.00144 -0.00566 -0.02332 0.11210 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.03517 ITU= 1 1 1 1 0 -1 1 Eigenvalues --- 0.03517 0.10752 0.12964 0.29178 0.64336 Eigenvalues --- 1.20864 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.37274270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29756 -0.35369 0.05613 Iteration 1 RMS(Cart)= 0.00027477 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.36505 -0.00032 -0.00032 -0.00022 -0.00054 2.36451 R2 2.15451 -0.00010 0.00013 -0.00017 -0.00004 2.15447 R3 3.36763 -0.00001 0.00021 -0.00013 0.00009 3.36772 A1 1.91192 -0.00005 0.00001 -0.00003 -0.00003 1.91189 A2 3.29059 -0.00001 -0.00041 0.00020 -0.00021 3.29038 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-8.681700D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2515 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.1401 -DE/DX = -0.0001 ! ! R3 R(2,4) 1.7821 -DE/DX = 0.0 ! ! A1 A(1,2,4) 109.5447 -DE/DX = -0.0001 ! ! A2 L(2,1,3,4,-1) 188.537 -DE/DX = 0.0 ! ! A3 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.048418 0.160164 2 7 0 0.000000 0.026562 -1.089118 3 7 0 0.000000 0.052978 1.295763 4 17 0 0.000000 -1.614098 -1.784839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.251530 0.000000 3 N 1.140116 2.385027 0.000000 4 Cl 2.496876 1.782075 3.502749 0.000000 Stoichiometry ClN3 Framework group CS[SG(ClN3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.092743 0.214658 0.000000 2 7 0 0.000000 0.824773 0.000000 3 7 0 2.159686 -0.187211 0.000000 4 17 0 -1.339235 -0.350914 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 37.5406642 3.4559239 3.1645970 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.60522 -14.55631 -14.46820 -14.46325 -9.51786 Alpha occ. eigenvalues -- -7.28510 -7.27069 -7.27058 -1.18920 -1.03308 Alpha occ. eigenvalues -- -0.85702 -0.58223 -0.55529 -0.55187 -0.49508 Alpha occ. eigenvalues -- -0.39023 -0.38568 -0.33810 -0.28803 Alpha virt. eigenvalues -- -0.12835 -0.03707 -0.03593 0.02205 0.05708 Alpha virt. eigenvalues -- 0.06635 0.07266 0.09054 0.09977 0.11213 Alpha virt. eigenvalues -- 0.12512 0.14388 0.15436 0.17473 0.19172 Alpha virt. eigenvalues -- 0.19676 0.23992 0.25544 0.30110 0.34418 Alpha virt. eigenvalues -- 0.52318 0.57451 0.58853 0.59001 0.63552 Alpha virt. eigenvalues -- 0.72152 0.72178 0.79921 0.80836 0.82447 Alpha virt. eigenvalues -- 0.83924 0.87587 0.89539 0.92115 0.94949 Alpha virt. eigenvalues -- 0.96333 0.98755 1.02093 1.10982 1.22109 Alpha virt. eigenvalues -- 1.35045 1.37652 1.39913 1.44047 1.48300 Alpha virt. eigenvalues -- 1.55604 1.69281 1.86662 1.94335 2.00745 Alpha virt. eigenvalues -- 2.05662 2.17934 2.44268 2.72571 2.83449 Alpha virt. eigenvalues -- 2.85161 3.19711 3.71827 3.84996 4.27545 Alpha virt. eigenvalues -- 4.28713 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.536574 0.040038 -0.743058 0.076760 2 N 0.040038 9.549324 -1.769283 -0.058963 3 N -0.743058 -1.769283 9.834336 0.014669 4 Cl 0.076760 -0.058963 0.014669 16.959441 Mulliken atomic charges: 1 1 N 1.089686 2 N -0.761115 3 N -0.336664 4 Cl 0.008093 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.089686 2 N -0.761115 3 N -0.336664 4 Cl 0.008093 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 347.9902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1042 Y= -0.4945 Z= 0.0000 Tot= 0.5054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.2334 YY= -29.5945 ZZ= -29.1537 XY= 1.9269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5728 YY= 0.0660 ZZ= 0.5068 XY= 1.9269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.1567 YYY= -2.9411 ZZZ= 0.0000 XYY= -0.6975 XXY= 0.5467 XXZ= 0.0000 XZZ= 0.0106 YZZ= -0.1967 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.7755 YYYY= -67.0909 ZZZZ= -29.8335 XXXY= -0.9297 XXXZ= 0.0000 YYYX= -12.0606 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -65.2909 XXZZ= -66.1744 YYZZ= -16.3958 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.5831 N-N= 1.328678983551D+02 E-N=-1.741475900864D+03 KE= 6.213649966101D+02 Symmetry A' KE= 5.684423771442D+02 Symmetry A" KE= 5.292261946587D+01 1|1|UNPC-CHWS-LAP44|FOpt|RB3LYP|6-31+G(d)|Cl1N3|JA2209|02-Feb-2012|0|| # opt b3lyp/6-31+g(d) geom=connectivity||Title Card Required||0,1|N,0. ,-0.0484178936,0.1601639043|N,0.,0.0265617507,-1.0891182059|N,0.,0.052 9781405,1.2957626264|Cl,0.,-1.6140979977,-1.7848387948||Version=IA32W- G09RevB.01|State=1-A'|HF=-624.3403108|RMSD=6.618e-009|RMSF=1.136e-004| Dipole=0.,-0.1574502,0.1214161|Quadrupole=0.3768057,1.0803763,-1.45718 2,0.,0.,0.7063304|PG=CS [SG(Cl1N3)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:41:12 2012.