Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056437/Gau-81804.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056437/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 81805. 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: ES64L-G09RevD.01 24-Apr-2013 2-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.119665.pbs/rwf ----------------------------------------------------- # opt 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; ----------------- cd1017_y2_NI3_opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.11923 I 1.61852 -0.93445 -0.67329 I -1.61852 -0.93445 -0.67329 I 0. 1.86891 -0.67329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.03 estimate D2E/DX2 ! ! R2 R(1,3) 2.03 estimate D2E/DX2 ! ! R3 R(1,4) 2.03 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7462 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7463 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7463 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 111.867 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 0.119226 2 53 0 1.618521 -0.934454 -0.673293 3 53 0 -1.618521 -0.934454 -0.673293 4 53 0 0.000000 1.868907 -0.673294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.030000 0.000000 3 I 2.030000 3.237041 0.000000 4 I 2.030000 3.237042 3.237042 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.759100 2 53 0 0.000000 1.868907 -0.033419 3 53 0 1.618521 -0.934453 -0.033419 4 53 0 -1.618521 -0.934453 -0.033419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7505531 0.7505531 0.3800648 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 62.3506414934 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 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= 7.38D-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. 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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.7762596303 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.3832 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.44321 -0.94239 -0.71522 -0.71522 -0.62532 Alpha occ. eigenvalues -- -0.44590 -0.44590 -0.40895 -0.31512 -0.31512 Alpha occ. eigenvalues -- -0.27222 -0.27222 -0.25852 -0.25496 Alpha virt. eigenvalues -- -0.14331 -0.06042 -0.06042 0.32501 0.32501 Alpha virt. eigenvalues -- 0.33979 0.37706 0.37706 0.40387 0.40387 Alpha virt. eigenvalues -- 0.40915 0.43010 0.69755 0.76738 0.76738 Alpha virt. eigenvalues -- 1.07737 1.59124 1.59124 1.65849 1.73843 Alpha virt. eigenvalues -- 1.73843 8.47638 10.51377 10.51377 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.871219 0.054361 0.054361 0.054361 2 I 0.054361 6.841966 -0.120547 -0.120547 3 I 0.054361 -0.120547 6.841966 -0.120547 4 I 0.054361 -0.120547 -0.120547 6.841966 Mulliken charges: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -1.034302 2 I 0.344767 3 I 0.344767 4 I 0.344767 Electronic spatial extent (au): = 420.2808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8614 Tot= 1.8614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.7278 YY= -62.7278 ZZ= -68.0389 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7704 YY= 1.7704 ZZ= -3.5407 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 13.0565 ZZZ= -10.0656 XYY= 0.0000 XXY= -13.0565 XXZ= -10.9714 XZZ= 0.0000 YZZ= 0.0000 YYZ= -10.9714 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -684.3901 YYYY= -684.3901 ZZZZ= -136.0449 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -13.8970 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -228.1300 XXZZ= -144.6914 YYZZ= -144.6914 XXYZ= 13.8970 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.235064149336D+01 E-N=-3.176535644216D+02 KE= 6.418258407018D+01 Symmetry A' KE= 5.792817292434D+01 Symmetry A" KE= 6.254411145837D+00 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.013569264 2 53 0.056252564 -0.032477433 -0.004523088 3 53 -0.056252564 -0.032477433 -0.004523088 4 53 0.000000000 0.064954866 -0.004523088 ------------------------------------------------------------------- Cartesian Forces: Max 0.064954866 RMS 0.032790883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061566125 RMS 0.052705058 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 0.16708 R2 0.00000 0.16708 R3 0.00000 0.00000 0.16708 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 --- 0.09753 0.16708 0.16708 0.16708 0.25000 Eigenvalues --- 0.25000 RFO step: Lambda=-8.22317503D-02 EMin= 9.75286811D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.18207648 RMS(Int)= 0.01004586 Iteration 2 RMS(Cart)= 0.00777988 RMS(Int)= 0.00759328 Iteration 3 RMS(Cart)= 0.00019291 RMS(Int)= 0.00759245 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00759245 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00759245 ClnCor: largest displacement from symmetrization is 3.85D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R2 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 R3 3.83614 0.06157 0.00000 0.14239 0.13126 3.96740 A1 1.84562 0.01155 0.00000 0.07615 0.08587 1.93150 A2 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 A3 1.84562 0.04985 0.00000 0.10741 0.08587 1.93150 D1 1.95245 0.05450 0.00000 0.17483 0.19524 2.14769 Item Value Threshold Converged? Maximum Force 0.061566 0.000450 NO RMS Force 0.052705 0.000300 NO Maximum Displacement 0.236167 0.001800 NO RMS Displacement 0.175763 0.001200 NO Predicted change in Energy=-3.731107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.016652 2 53 0 1.726752 -0.996941 -0.640743 3 53 0 -1.726752 -0.996941 -0.640743 4 53 0 0.000000 1.993881 -0.640743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.099459 0.000000 3 I 2.099459 3.453503 0.000000 4 I 2.099459 3.453503 3.453503 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.629674 2 53 0 0.000000 1.993881 -0.027721 3 53 0 1.726752 -0.996940 -0.027721 4 53 0 -1.726752 -0.996940 -0.027721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6627161 0.6627161 0.3339139 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 59.5766210510 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 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= 8.03D-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: "chk.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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) 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) 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8033874316 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.3891 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.010443439 2 53 0.019634094 -0.011335749 -0.003481146 3 53 -0.019634094 -0.011335749 -0.003481146 4 53 0.000000000 0.022671498 -0.003481146 ------------------------------------------------------------------- Cartesian Forces: Max 0.022671498 RMS 0.011858229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022621422 RMS 0.015989763 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= -2.71D-02 DEPred=-3.73D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D-01 1.0037D+00 Trust test= 7.27D-01 RLast= 3.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18095 R2 0.01386 0.18095 R3 0.01386 0.01386 0.18095 A1 -0.01995 -0.01995 -0.01995 0.22126 A2 0.01856 0.01856 0.01856 -0.01815 0.27359 A3 0.01856 0.01856 0.01856 -0.01815 0.02359 D1 0.05162 0.05162 0.05162 0.01370 0.05602 A3 D1 A3 0.27359 D1 0.05602 0.05977 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10169 0.16708 0.16708 0.19600 0.25000 Eigenvalues --- 0.36345 RFO step: Lambda=-2.54582425D-03 EMin= 1.01685970D-01 Quartic linear search produced a step of 0.64134. Iteration 1 RMS(Cart)= 0.10766089 RMS(Int)= 0.00472051 Iteration 2 RMS(Cart)= 0.00139000 RMS(Int)= 0.00454631 Iteration 3 RMS(Cart)= 0.00001279 RMS(Int)= 0.00454630 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00454630 ClnCor: largest displacement from symmetrization is 4.72D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R2 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 R3 3.96740 0.02262 0.08418 0.05624 0.15383 4.12124 A1 1.93150 0.00085 0.05508 0.00218 0.02036 1.95185 A2 1.93150 0.00764 0.05508 -0.04705 0.02036 1.95185 A3 1.93150 0.00764 0.05508 -0.04705 0.02036 1.95185 D1 2.14769 0.01171 0.12522 -0.06267 0.05677 2.20446 Item Value Threshold Converged? Maximum Force 0.022621 0.000450 NO RMS Force 0.015990 0.000300 NO Maximum Displacement 0.173441 0.001800 NO RMS Displacement 0.114235 0.001200 NO Predicted change in Energy=-2.116193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.002874 2 53 0 1.806236 -1.042831 -0.634449 3 53 0 -1.806236 -1.042831 -0.634449 4 53 0 0.000000 2.085662 -0.634449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.180864 0.000000 3 I 2.180864 3.612473 0.000000 4 I 2.180864 3.612473 3.612473 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.610447 2 53 0 0.000000 2.085662 -0.026875 3 53 0 1.806236 -1.042831 -0.026875 4 53 0 -1.806236 -1.042831 -0.026875 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6063273 0.6063273 0.3051722 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2023810623 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 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= 8.51D-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: "chk.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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8084203675 A.U. after 16 cycles NFock= 16 Conv=0.30D-09 -V/T= 2.3932 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.003815170 2 53 -0.000779698 0.000450159 -0.001271723 3 53 0.000779698 0.000450159 -0.001271723 4 53 0.000000000 -0.000900317 -0.001271723 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815170 RMS 0.001349045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004878326 RMS 0.002427726 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 2 3 DE= -5.03D-03 DEPred=-2.12D-03 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2409D-01 Trust test= 2.38D+00 RLast= 2.75D-01 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15807 R2 -0.00902 0.15807 R3 -0.00902 -0.00902 0.15807 A1 -0.00927 -0.00927 -0.00927 0.22238 A2 0.00560 0.00560 0.00560 -0.01125 0.26695 A3 0.00560 0.00560 0.00560 -0.01125 0.01695 D1 0.02696 0.02696 0.02696 0.02267 0.04216 A3 D1 A3 0.26695 D1 0.04216 0.03463 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09506 0.15949 0.16708 0.16708 0.25000 Eigenvalues --- 0.29123 RFO step: Lambda=-2.09154752D-04 EMin= 9.50634873D-02 Quartic linear search produced a step of -0.06233. Iteration 1 RMS(Cart)= 0.02072582 RMS(Int)= 0.00032509 Iteration 2 RMS(Cart)= 0.00030167 RMS(Int)= 0.00017140 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017140 ClnCor: largest displacement from symmetrization is 1.19D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R2 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 R3 4.12124 -0.00049 -0.00959 0.01150 0.00157 4.12280 A1 1.95185 -0.00023 -0.00127 -0.01208 -0.01294 1.93891 A2 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 A3 1.95185 -0.00289 -0.00127 -0.01107 -0.01294 1.93891 D1 2.20446 -0.00488 -0.00354 -0.03368 -0.03667 2.16779 Item Value Threshold Converged? Maximum Force 0.004878 0.000450 NO RMS Force 0.002428 0.000300 NO Maximum Displacement 0.041795 0.001800 NO RMS Displacement 0.021003 0.001200 NO Predicted change in Energy=-1.221390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.024990 2 53 0 1.798978 -1.038641 -0.641861 3 53 0 -1.798978 -1.038641 -0.641861 4 53 0 0.000000 2.077280 -0.641861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.181693 0.000000 3 I 2.181693 3.597955 0.000000 4 I 2.181693 3.597955 3.597955 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.638731 2 53 0 0.000000 2.077280 -0.028120 3 53 0 1.798978 -1.038640 -0.028120 4 53 0 -1.798978 -1.038640 -0.028120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108135 0.6108135 0.3076399 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2757105480 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 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: "chk.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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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) 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1161068. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -88.8085778400 A.U. after 13 cycles NFock= 13 Conv=0.33D-09 -V/T= 2.3932 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.001132497 2 53 0.000085491 -0.000049358 -0.000377499 3 53 -0.000085491 -0.000049358 -0.000377499 4 53 0.000000000 0.000098717 -0.000377499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132497 RMS 0.000380712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067515 RMS 0.000558213 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-04 DEPred=-1.22D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-02 DXNew= 1.3859D+00 1.2918D-01 Trust test= 1.29D+00 RLast= 4.31D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15749 R2 -0.00960 0.15749 R3 -0.00960 -0.00960 0.15749 A1 -0.01371 -0.01371 -0.01371 0.17314 A2 0.00128 0.00128 0.00128 -0.07759 0.19458 A3 0.00128 0.00128 0.00128 -0.07759 -0.05542 D1 0.02890 0.02890 0.02890 -0.00369 0.03887 A3 D1 A3 0.19458 D1 0.03887 0.08150 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08090 0.15349 0.16708 0.16708 0.25000 Eigenvalues --- 0.26475 RFO step: Lambda=-3.79381924D-06 EMin= 8.09002282D-02 Quartic linear search produced a step of 0.28538. Iteration 1 RMS(Cart)= 0.00629645 RMS(Int)= 0.00008512 Iteration 2 RMS(Cart)= 0.00003467 RMS(Int)= 0.00007989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007989 ClnCor: largest displacement from symmetrization is 1.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R2 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 R3 4.12280 0.00021 0.00045 0.00315 0.00364 4.12644 A1 1.93891 -0.00007 -0.00369 -0.00030 -0.00422 1.93469 A2 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 A3 1.93891 -0.00067 -0.00369 -0.00050 -0.00422 1.93469 D1 2.16779 -0.00107 -0.01046 -0.00112 -0.01151 2.15628 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.014049 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-1.065433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032425 2 53 0 1.797956 -1.038051 -0.644334 3 53 0 -1.797956 -1.038051 -0.644334 4 53 0 0.000000 2.076100 -0.644334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. 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 57.2565259410 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 6 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: "chk.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 (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) 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=1161068. 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. SCF Done: E(RB3LYP) = -88.8085885068 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.3932 6 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000062866 2 53 0.000055567 -0.000032081 -0.000020955 3 53 -0.000055567 -0.000032081 -0.000020955 4 53 0.000000000 0.000064163 -0.000020955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064163 RMS 0.000038319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067498 RMS 0.000044188 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.07D-05 DEPred=-1.07D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 1.3859D+00 4.5072D-02 Trust test= 1.00D+00 RLast= 1.50D-02 DXMaxT set to 8.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15614 R2 -0.01094 0.15614 R3 -0.01094 -0.01094 0.15614 A1 -0.00077 -0.00077 -0.00077 0.16860 A2 0.01138 0.01138 0.01138 -0.07939 0.19736 A3 0.01138 0.01138 0.01138 -0.07939 -0.05264 D1 0.02209 0.02209 0.02209 0.00150 0.04530 A3 D1 A3 0.19736 D1 0.04530 0.07992 ITU= 1 1 1 1 0 Eigenvalues --- 0.07802 0.15513 0.16708 0.16708 0.25000 Eigenvalues --- 0.27196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.91672999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03734 -0.03734 Iteration 1 RMS(Cart)= 0.00033297 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 2.99D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R2 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 R3 4.12644 0.00007 0.00014 0.00044 0.00057 4.12702 A1 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A2 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 A3 1.93469 0.00000 -0.00016 0.00004 -0.00012 1.93458 D1 2.15628 0.00000 -0.00043 0.00012 -0.00031 2.15597 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000492 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-5.803157D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1836 -DE/DX = 0.0001 ! ! R2 R(1,3) 2.1836 -DE/DX = 0.0001 ! ! R3 R(1,4) 2.1836 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.8498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.8498 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.8498 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.5457 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.032425 2 53 0 1.797956 -1.038051 -0.644334 3 53 0 -1.797956 -1.038051 -0.644334 4 53 0 0.000000 2.076100 -0.644334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 I 2.183620 0.000000 3 I 2.183620 3.595912 0.000000 4 I 2.183620 3.595912 3.595912 0.000000 Stoichiometry I3N Framework group C3V[C3(N),3SGV(I)] Deg. of freedom 2 Full point group C3V NOp 6 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 0.000000 0.000000 0.648221 2 53 0 0.000000 2.076101 -0.028538 3 53 0 1.797956 -1.038050 -0.028538 4 53 0 -1.797956 -1.038050 -0.028538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6113697 0.6113697 0.3079896 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.47087 -0.87773 -0.70076 -0.70076 -0.63511 Alpha occ. eigenvalues -- -0.42277 -0.42277 -0.37574 -0.30236 -0.30236 Alpha occ. eigenvalues -- -0.28095 -0.28095 -0.26769 -0.25776 Alpha virt. eigenvalues -- -0.16901 -0.09067 -0.09067 0.34122 0.34666 Alpha virt. eigenvalues -- 0.34666 0.36521 0.36521 0.36914 0.40342 Alpha virt. eigenvalues -- 0.40342 0.44568 0.69020 0.78032 0.78032 Alpha virt. eigenvalues -- 0.99455 1.62984 1.62984 1.67663 1.70554 Alpha virt. eigenvalues -- 1.70554 8.59209 10.07991 10.07991 Condensed to atoms (all electrons): 1 2 3 4 1 N 7.536014 0.076197 0.076197 0.076197 2 I 0.076197 6.778388 -0.054726 -0.054726 3 I 0.076197 -0.054726 6.778388 -0.054726 4 I 0.076197 -0.054726 -0.054726 6.778388 Mulliken charges: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.764603 2 I 0.254868 3 I 0.254868 4 I 0.254868 Electronic spatial extent (au): = 476.2451 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3109 Tot= 1.3109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.5803 YY= -61.5803 ZZ= -68.4377 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2858 YY= 2.2858 ZZ= -4.5716 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 17.0127 ZZZ= -7.7800 XYY= 0.0000 XXY= -17.0127 XXZ= -7.7429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7429 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -804.5725 YYYY= -804.5725 ZZZZ= -131.6380 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -10.0267 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -268.1908 XXZZ= -171.4925 YYZZ= -171.4925 XXYZ= 10.0267 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.725652594098D+01 E-N=-3.074389854548D+02 KE= 6.374383592741D+01 Symmetry A' KE= 5.774122952889D+01 Symmetry A" KE= 6.002606398523D+00 1\1\GINC-CX1-102-7-2\FOpt\RB3LYP\Gen\I3N1\RCS-ROLE-4\02-May-2019\0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\cd1017_y2_NI3_opt \\0,1\N,0.,-0.0000003863,0.0324246948\I,1.7979560799,-1.038050813,-0.6 443339251\I,-1.7979560799,-1.038050813,-0.6443339251\I,0.,2.0761004671 ,-0.6443339251\\Version=ES64L-G09RevD.01\State=1-A1\HF=-88.8085885\RMS D=1.283e-09\RMSF=3.832e-05\Dipole=0.,0.,-0.5157327\Quadrupole=1.699445 4,1.6994454,-3.3988908,0.,0.,0.\PG=C03V [C3(N1),3SGV(I1)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 41.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 2 17:17:58 2019.