Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12928. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 01-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\NI3 OPT TRY AGAIN p lease.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput pseudo=read ---------------------------------------------------------- 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=7,11=2,16=1,17=8,24=10,25=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ ni3 opt try again please ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.54206 0.3528 0. I -0.54206 -0.88661 1.7983 I 1.15571 1.72662 0. I -0.54206 -0.88661 -1.7983 Add virtual bond connecting atoms I3 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I2 and N1 Dist= 4.13D+00. Add virtual bond connecting atoms I4 and N1 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 estimate D2E/DX2 ! ! R2 R(1,3) 2.184 estimate D2E/DX2 ! ! R3 R(1,4) 2.184 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.9144 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.8498 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.9144 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -123.6746 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 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184042 0.000000 3 I 2.183981 3.597953 0.000000 4 I 2.184042 3.596606 3.597953 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 7 No pseudopotential on this center. 2 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 3 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 4 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2404039040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ExpMin= 1.05D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8086769996 A.U. after 17 cycles NFock= 17 Conv=0.12D-08 -V/T= 2.3932 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87753 -0.70075 -0.70071 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16911 -0.09073 -0.09069 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34678 0.36511 0.36515 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78036 0.78054 Alpha virt. eigenvalues -- 0.99433 1.62996 1.63000 1.67677 1.70544 Alpha virt. eigenvalues -- 1.70545 8.59302 10.07690 10.07876 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535520 0.076158 0.076123 0.076158 2 I 0.076158 6.778260 -0.054413 -0.054634 3 I 0.076123 -0.054413 6.778001 -0.054413 4 I 0.076158 -0.054634 -0.054413 6.778260 Mulliken charges: 1 1 N -0.763958 2 I 0.254628 3 I 0.254701 4 I 0.254628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763958 2 I 0.254628 3 I 0.254701 4 I 0.254628 Electronic spatial extent (au): = 476.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0964 Y= -0.7126 Z= 0.0000 Tot= 1.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3985 YY= -63.6052 ZZ= -61.5790 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5376 YY= 0.2557 ZZ= 2.2819 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0866 YYY= -0.0820 ZZZ= 0.0000 XYY= 9.1642 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8163 YZZ= -18.4869 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5670 YYYY= -637.6652 ZZZZ= -804.8761 XXXY= -157.1854 XXXZ= 0.0000 YYYX= -146.5883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5400 XXZZ= -209.3966 YYZZ= -230.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2725 N-N= 5.724040390396D+01 E-N=-3.074073043515D+02 KE= 6.374292445735D+01 Symmetry A' KE= 5.774090810681D+01 Symmetry A" KE= 6.002016350547D+00 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000040065 0.000068159 0.000000000 2 53 0.000031009 -0.000052628 0.000018794 3 53 -0.000102082 0.000037098 0.000000000 4 53 0.000031009 -0.000052628 -0.000018794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102082 RMS 0.000046741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061292 RMS 0.000036871 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.11474 R2 0.00000 0.11476 R3 0.00000 0.00000 0.11474 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.06981 0.11474 0.11474 0.11476 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-5.85108725D-08 EMin= 6.98112685D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023491 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.40D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12724 0.00004 0.00000 0.00031 0.00031 4.12755 R2 4.12713 -0.00004 0.00000 -0.00032 -0.00032 4.12681 R3 4.12724 0.00004 0.00000 0.00031 0.00031 4.12755 A1 1.93582 0.00003 0.00000 0.00017 0.00017 1.93599 A2 1.93469 -0.00006 0.00000 -0.00021 -0.00021 1.93448 A3 1.93582 0.00003 0.00000 0.00017 0.00017 1.93599 D1 -2.15853 -0.00001 0.00000 -0.00019 -0.00019 -2.15872 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.925510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.9144 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184042 0.000000 3 I 2.183981 3.597953 0.000000 4 I 2.184042 3.596606 3.597953 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 1|1| IMPERIAL COLLEGE-SKCH-135-019|FOpt|RB3LYP|Gen|I3N1|AJA4117|01-May -2019|0||# opt freq b3lyp/gen geom=connectivity gfinput pseudo=read||n i3 opt try again please||0,1|N,-0.542057,0.352804,0.|I,-0.542057,-0.88 6609,1.798303|I,1.155706,1.726622,0.|I,-0.542057,-0.886609,-1.798303|| Version=EM64W-G09RevD.01|State=1-A'|HF=-88.808677|RMSD=1.195e-009|RMSF =4.674e-005|Dipole=0.4313741,-0.2803401,0.|Quadrupole=-1.8866502,0.190 1109,1.6965392,2.3341617,0.,0.|PG=CS [SG(I1N1),X(I2)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 15:43:59 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\NI3 OPT TRY AGAIN please.chk" ------------------------ ni3 opt try again please ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.542057,0.352804,0. I,0,-0.542057,-0.886609,1.798303 I,0,1.155706,1.726622,0. I,0,-0.542057,-0.886609,-1.798303 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.184 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9144 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.8498 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.9144 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -123.6746 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.184042 0.000000 3 I 2.183981 3.597953 0.000000 4 I 2.184042 3.596606 3.597953 0.000000 Stoichiometry I3N Framework group CS[SG(IN),X(I2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.542057 0.352804 0.000000 2 53 0 -0.542057 -0.886609 1.798303 3 53 0 1.155706 1.726622 0.000000 4 53 0 -0.542057 -0.886609 -1.798303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111562 0.6105506 0.3077170 Basis read from chk: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\NI 3 OPT TRY AGAIN please.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** There are 25 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 38 basis functions, 64 primitive gaussians, 39 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 57.2404039040 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 38 RedAO= T EigKep= 8.47D-02 NBF= 24 14 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 24 14 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\NI3 OPT TRY AGAIN please.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1161082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -88.8086769996 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.3932 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 38 NOA= 14 NOB= 14 NVA= 24 NVB= 24 **** Warning!!: The smallest alpha delta epsilon is 0.88577583D-01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=1137047. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.80D-15 8.33D-09 XBig12= 2.06D+02 8.46D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.80D-15 8.33D-09 XBig12= 1.44D+01 1.39D+00. 12 vectors produced by pass 2 Test12= 2.80D-15 8.33D-09 XBig12= 4.77D-01 2.42D-01. 12 vectors produced by pass 3 Test12= 2.80D-15 8.33D-09 XBig12= 3.43D-03 1.84D-02. 12 vectors produced by pass 4 Test12= 2.80D-15 8.33D-09 XBig12= 1.75D-05 1.69D-03. 12 vectors produced by pass 5 Test12= 2.80D-15 8.33D-09 XBig12= 4.84D-08 7.15D-05. 3 vectors produced by pass 6 Test12= 2.80D-15 8.33D-09 XBig12= 2.21D-11 1.32D-06. 1 vectors produced by pass 7 Test12= 2.80D-15 8.33D-09 XBig12= 1.33D-14 3.79D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 68.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.47088 -0.87753 -0.70075 -0.70071 -0.63512 Alpha occ. eigenvalues -- -0.42272 -0.42267 -0.37560 -0.30233 -0.30229 Alpha occ. eigenvalues -- -0.28101 -0.28097 -0.26773 -0.25769 Alpha virt. eigenvalues -- -0.16911 -0.09073 -0.09069 0.34121 0.34670 Alpha virt. eigenvalues -- 0.34678 0.36511 0.36515 0.36898 0.40340 Alpha virt. eigenvalues -- 0.40344 0.44566 0.69016 0.78036 0.78054 Alpha virt. eigenvalues -- 0.99433 1.62996 1.63000 1.67677 1.70544 Alpha virt. eigenvalues -- 1.70545 8.59302 10.07690 10.07876 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.535520 0.076158 0.076123 0.076158 2 I 0.076158 6.778260 -0.054413 -0.054634 3 I 0.076123 -0.054413 6.778001 -0.054413 4 I 0.076158 -0.054634 -0.054413 6.778260 Mulliken charges: 1 1 N -0.763958 2 I 0.254628 3 I 0.254701 4 I 0.254628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.763958 2 I 0.254628 3 I 0.254701 4 I 0.254628 APT charges: 1 1 N 0.637700 2 I -0.212553 3 I -0.212593 4 I -0.212553 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.637700 2 I -0.212553 3 I -0.212593 4 I -0.212553 Electronic spatial extent (au): = 476.4722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0964 Y= -0.7126 Z= 0.0000 Tot= 1.3076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.3985 YY= -63.6052 ZZ= -61.5790 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5376 YY= 0.2557 ZZ= 2.2819 XY= 3.1395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.0866 YYY= -0.0820 ZZZ= 0.0000 XYY= 9.1642 XXY= 5.9279 XXZ= 0.0000 XZZ= -2.8163 YZZ= -18.4869 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.5670 YYYY= -637.6652 ZZZZ= -804.8761 XXXY= -157.1854 XXXZ= 0.0000 YYYX= -146.5883 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -148.5400 XXZZ= -209.3966 YYZZ= -230.4836 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -48.2725 N-N= 5.724040390396D+01 E-N=-3.074073042077D+02 KE= 6.374292441418D+01 Symmetry A' KE= 5.774090807361D+01 Symmetry A" KE= 6.002016340564D+00 Exact polarizability: 37.857 38.088 71.744 0.000 0.000 96.408 Approx polarizability: 64.616 58.783 116.942 0.000 0.000 154.916 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 459 LenC2= 137 LenP2D= 459. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -5.5587 -5.4901 -0.0003 -0.0002 0.0004 6.5130 Low frequencies --- 101.1565 101.2827 148.4562 Diagonal vibrational polarizability: 4.5967729 9.1835463 12.4857187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- 101.1554 101.2766 148.4554 Red. masses -- 115.4278 116.4239 104.7243 Frc consts -- 0.6959 0.7036 1.3598 IR Inten -- 0.9786 1.0789 0.8840 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.27 0.00 0.00 0.00 -0.30 0.38 -0.24 0.00 2 53 0.15 0.24 0.47 0.26 0.40 -0.26 -0.15 -0.21 0.45 3 53 -0.29 -0.46 0.00 0.00 0.00 0.56 0.27 0.44 0.00 4 53 0.15 0.24 -0.47 -0.26 -0.40 -0.26 -0.15 -0.21 -0.45 4 5 6 A' A' A" Frequencies -- 356.4537 466.7326 471.9841 Red. masses -- 14.8169 14.7233 14.7073 Frc consts -- 1.1092 1.8897 1.9304 IR Inten -- 1.0929 80.1031 79.9237 Atom AN X Y Z X Y Z X Y Z 1 7 0.83 -0.54 0.00 0.54 0.84 0.00 0.00 0.00 1.00 2 53 -0.02 0.03 -0.03 0.00 -0.03 0.02 -0.01 0.03 -0.05 3 53 -0.05 -0.01 0.00 -0.05 -0.04 0.00 0.00 0.00 -0.02 4 53 -0.02 0.03 0.03 0.00 -0.03 -0.02 0.01 -0.03 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 53 and mass 126.90040 Atom 3 has atomic number 53 and mass 126.90040 Atom 4 has atomic number 53 and mass 126.90040 Molecular mass: 394.70427 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.995042955.923875864.93752 X 0.54479 0.00000 0.83857 Y 0.83857 0.00000 -0.54479 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.02930 0.01477 Rotational constants (GHZ): 0.61116 0.61055 0.30772 Zero-point vibrational energy 9845.6 (Joules/Mol) 2.35316 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.54 145.71 213.59 512.86 671.52 (Kelvin) 679.08 Zero-point correction= 0.003750 (Hartree/Particle) Thermal correction to Energy= 0.009543 Thermal correction to Enthalpy= 0.010487 Thermal correction to Gibbs Free Energy= -0.031460 Sum of electronic and zero-point Energies= -88.804927 Sum of electronic and thermal Energies= -88.799134 Sum of electronic and thermal Enthalpies= -88.798190 Sum of electronic and thermal Free Energies= -88.840137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.988 15.960 88.284 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.811 Rotational 0.889 2.981 32.304 Vibrational 4.211 9.999 12.170 Vibration 1 0.604 1.948 3.432 Vibration 2 0.604 1.948 3.430 Vibration 3 0.618 1.904 2.692 Vibration 4 0.732 1.562 1.138 Vibration 5 0.824 1.324 0.747 Vibration 6 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.295400D+15 14.470411 33.319352 Total V=0 0.156778D+17 16.195285 37.291022 Vib (Bot) 0.374189D+00 -0.426908 -0.982993 Vib (Bot) 1 0.202838D+01 0.307149 0.707238 Vib (Bot) 2 0.202591D+01 0.306619 0.706017 Vib (Bot) 3 0.136646D+01 0.135598 0.312226 Vib (Bot) 4 0.515416D+00 -0.287842 -0.662781 Vib (Bot) 5 0.362387D+00 -0.440828 -1.015043 Vib (Bot) 6 0.356775D+00 -0.447606 -1.030650 Vib (V=0) 0.198594D+02 1.297966 2.988677 Vib (V=0) 1 0.258910D+01 0.413148 0.951309 Vib (V=0) 2 0.258669D+01 0.412745 0.950381 Vib (V=0) 3 0.195507D+01 0.291162 0.670425 Vib (V=0) 4 0.121809D+01 0.085680 0.197284 Vib (V=0) 5 0.111751D+01 0.048253 0.111107 Vib (V=0) 6 0.111424D+01 0.046978 0.108171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308222D+09 8.488863 19.546329 Rotational 0.256127D+07 6.408456 14.756015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000040062 0.000068161 0.000000000 2 53 0.000031009 -0.000052630 0.000018795 3 53 -0.000102081 0.000037098 0.000000000 4 53 0.000031009 -0.000052630 -0.000018795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102081 RMS 0.000046741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061293 RMS 0.000036871 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.08956 R2 0.01476 0.09012 R3 0.01474 0.01476 0.08956 A1 0.00754 0.00862 -0.01347 0.08897 A2 0.02069 -0.00795 0.02362 -0.06384 0.18439 A3 -0.00800 0.01982 0.02121 -0.06526 -0.02064 D1 -0.01874 -0.01953 -0.01463 -0.02240 -0.03468 A3 D1 A3 0.18693 D1 -0.03451 0.07811 ITU= 0 Eigenvalues --- 0.06718 0.06934 0.07894 0.13805 0.21213 Eigenvalues --- 0.24199 Angle between quadratic step and forces= 23.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035690 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12724 0.00004 0.00000 0.00049 0.00049 4.12773 R2 4.12713 -0.00004 0.00000 -0.00070 -0.00070 4.12642 R3 4.12724 0.00004 0.00000 0.00049 0.00049 4.12773 A1 1.93582 0.00003 0.00000 0.00022 0.00022 1.93604 A2 1.93469 -0.00006 0.00000 -0.00041 -0.00041 1.93429 A3 1.93582 0.00003 0.00000 0.00022 0.00022 1.93604 D1 -2.15853 -0.00001 0.00000 -0.00015 -0.00015 -2.15868 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-5.026852D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.184 -DE/DX = 0.0 ! ! R2 R(1,3) 2.184 -DE/DX = 0.0 ! ! R3 R(1,4) 2.184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.9144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 110.9144 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -123.6746 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-019|Freq|RB3LYP|Gen|I3N1|AJA4117|01-May -2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq||ni3 opt try again please||0,1|N,-0.542057,0.352804,0.|I,-0.5420 57,-0.886609,1.798303|I,1.155706,1.726622,0.|I,-0.542057,-0.886609,-1. 798303||Version=EM64W-G09RevD.01|State=1-A'|HF=-88.808677|RMSD=3.147e- 010|RMSF=4.674e-005|ZeroPoint=0.00375|Thermal=0.0095429|Dipole=0.43137 41,-0.2803401,0.|DipoleDeriv=0.2067426,0.5329441,0.,0.5327833,0.680274 1,0.,0.,0.,1.0260822,0.0995044,0.0030208,-0.028387,-0.0731937,-0.18701 97,0.4481794,0.0823016,0.376367,-0.550145,-0.4057514,-0.5389857,0.,-0. 3863959,-0.3062346,0.,0.,0.,0.0742078,0.0995044,0.0030208,0.028387,-0. 0731937,-0.1870197,-0.4481794,-0.0823016,-0.376367,-0.550145|Polar=37. 8573099,38.0875683,71.7443965,0.,0.,96.4082766|PG=CS [SG(I1N1),X(I2)]| NImag=0||0.07711103,0.02091250,0.09556911,0.,0.,0.11180541,-0.01379341 ,0.00387941,-0.00749498,0.01102726,-0.00006301,-0.03298715,0.02589785, 0.00708132,0.03593750,-0.00175613,0.02229640,-0.04764929,-0.00302911,- 0.03250017,0.07003972,-0.04952421,-0.02867132,0.,-0.00004980,-0.006315 73,0.00642541,0.04962381,-0.02078648,-0.02959481,0.,-0.01025815,-0.009 75993,0.00860241,0.04130279,0.04911467,0.,0.,-0.01650683,0.00888393,0. 00820368,-0.00147811,0.,0.,0.01946305,-0.01379341,0.00387941,0.0074949 8,0.00281595,-0.00070257,-0.00164017,-0.00004980,-0.01025815,-0.008883 93,0.01102726,-0.00006301,-0.03298715,-0.02589785,-0.00070257,0.006809 58,0.00160136,-0.00631573,-0.00975993,-0.00820368,0.00708132,0.0359375 0,0.00175613,-0.02229640,-0.04764929,0.00164017,-0.00160136,-0.0209123 2,-0.00642541,-0.00860241,-0.00147811,0.00302911,0.03250017,0.07003972 ||-0.00004006,-0.00006816,0.,-0.00003101,0.00005263,-0.00001880,0.0001 0208,-0.00003710,0.,-0.00003101,0.00005263,0.00001880|||@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 01 15:44:22 2019.