Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395631/Gau-183473.inp" -scrdir="/scratch/webmo-1704971/395631/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 183474. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; -------- H6N2 TS4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 6 A5 1 D4 0 H 5 B7 6 A6 1 D5 0 Variables: B1 1.01223 B2 1.01514 B3 1.01544 B4 1.91354 B5 1.034 B6 1.70097 B7 1.41802 A1 109.11844 A2 109.30228 A3 96.90111 A4 90.60656 A5 85.17405 A6 90.73264 D1 120.30777 D2 -117.95434 D3 -176.93505 D4 174.31022 D5 -156.98953 Add virtual bond connecting atoms H8 and N5 Dist= 2.68D+00. Add virtual bond connecting atoms N5 and N1 Dist= 3.62D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0122 estimate D2E/DX2 ! ! R2 R(1,3) 1.0151 estimate D2E/DX2 ! ! R3 R(1,4) 1.0154 estimate D2E/DX2 ! ! R4 R(1,5) 1.9135 estimate D2E/DX2 ! ! R5 R(5,6) 1.034 estimate D2E/DX2 ! ! R6 R(5,8) 1.418 estimate D2E/DX2 ! ! R7 R(7,8) 0.8326 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.1184 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.3023 estimate D2E/DX2 ! ! A3 A(2,1,5) 96.9011 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9832 estimate D2E/DX2 ! ! A5 A(3,1,5) 113.6 estimate D2E/DX2 ! ! A6 A(4,1,5) 116.946 estimate D2E/DX2 ! ! A7 A(1,5,6) 90.6066 estimate D2E/DX2 ! ! A8 A(1,5,8) 156.9511 estimate D2E/DX2 ! ! A9 A(6,5,8) 90.7326 estimate D2E/DX2 ! ! A10 A(5,8,7) 94.5976 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -176.935 estimate D2E/DX2 ! ! D2 D(2,1,5,8) -83.6362 estimate D2E/DX2 ! ! D3 D(3,1,5,6) 68.6777 estimate D2E/DX2 ! ! D4 D(3,1,5,8) 161.9765 estimate D2E/DX2 ! ! D5 D(4,1,5,6) -61.1472 estimate D2E/DX2 ! ! D6 D(4,1,5,8) 32.1516 estimate D2E/DX2 ! ! D7 D(1,5,8,7) -172.01 estimate D2E/DX2 ! ! D8 D(6,5,8,7) -78.7369 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 35 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.012228 3 1 0 0.959153 0.000000 -0.332482 4 1 0 -0.483633 -0.827382 -0.335657 5 7 0 -0.890508 1.678026 -0.229924 6 1 0 -0.886281 1.552128 -1.256225 7 1 0 -1.526205 3.219576 -0.565822 8 1 0 -1.988578 2.570137 -0.325615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012228 0.000000 3 H 1.015145 1.651732 0.000000 4 H 1.015444 1.653861 1.663191 0.000000 5 N 1.913542 2.269740 2.499507 2.540432 0.000000 6 H 2.184650 2.887988 2.582253 2.582951 1.034003 7 H 3.607648 3.896821 4.073956 4.185427 1.700974 8 H 3.265895 3.514238 3.910852 3.715924 1.418018 6 7 8 6 H 0.000000 7 H 1.914821 0.000000 8 H 1.765626 0.832622 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.058618 0.002712 0.009434 2 1 0 1.219952 0.998800 -0.070477 3 1 0 1.473571 -0.466457 -0.789449 4 1 0 1.479259 -0.337577 0.868731 5 7 0 -0.852633 0.073732 -0.051541 6 1 0 -0.906097 -0.949244 0.089258 7 1 0 -2.539329 -0.010710 -0.254614 8 1 0 -2.169249 0.230080 0.451304 --------------------------------------------------------------------- Rotational constants (GHZ): 124.1985245 11.1103141 10.9512645 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.8916812125 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.04D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990001113 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35551 -14.29983 -0.91204 -0.75395 -0.52058 Alpha occ. eigenvalues -- -0.51955 -0.45061 -0.35193 -0.26772 -0.21155 Alpha virt. eigenvalues -- -0.02165 0.02120 0.06245 0.06928 0.07200 Alpha virt. eigenvalues -- 0.10622 0.11635 0.12604 0.14288 0.15148 Alpha virt. eigenvalues -- 0.18723 0.20716 0.24398 0.24915 0.35556 Alpha virt. eigenvalues -- 0.46109 0.46873 0.50673 0.55497 0.58410 Alpha virt. eigenvalues -- 0.66175 0.66482 0.73677 0.75972 0.77930 Alpha virt. eigenvalues -- 0.79924 0.89298 0.92629 0.97169 0.99443 Alpha virt. eigenvalues -- 1.07208 1.12755 1.20102 1.25064 1.35488 Alpha virt. eigenvalues -- 1.38005 1.39061 1.46612 1.49275 1.53163 Alpha virt. eigenvalues -- 1.64993 1.71518 1.75033 1.80918 1.91725 Alpha virt. eigenvalues -- 1.97303 2.02434 2.08678 2.18525 2.24810 Alpha virt. eigenvalues -- 2.30327 2.36487 2.44956 2.47097 2.47181 Alpha virt. eigenvalues -- 2.54030 2.59847 2.64596 2.74834 2.82272 Alpha virt. eigenvalues -- 2.86252 3.00779 3.85082 3.99255 4.12721 Alpha virt. eigenvalues -- 4.35038 4.54905 4.56065 4.75653 4.76621 Alpha virt. eigenvalues -- 4.84953 5.00680 5.05844 5.13200 5.16097 Alpha virt. eigenvalues -- 5.19390 5.23168 5.57076 35.47492 35.61261 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.182152 0.370070 0.279293 0.292276 -0.691674 0.045230 2 H 0.370070 0.399859 -0.018946 -0.019894 -0.014756 0.003090 3 H 0.279293 -0.018946 0.458908 -0.014807 0.047986 -0.007140 4 H 0.292276 -0.019894 -0.014807 0.459727 0.036695 -0.004945 5 N -0.691674 -0.014756 0.047986 0.036695 8.098132 0.190952 6 H 0.045230 0.003090 -0.007140 -0.004945 0.190952 0.591959 7 H 0.067459 -0.001063 -0.001688 -0.000545 -0.152826 0.010571 8 H 0.058437 -0.001373 -0.000871 -0.001510 -0.056543 -0.011779 7 8 1 N 0.067459 0.058437 2 H -0.001063 -0.001373 3 H -0.001688 -0.000871 4 H -0.000545 -0.001510 5 N -0.152826 -0.056543 6 H 0.010571 -0.011779 7 H 0.736906 0.337880 8 H 0.337880 0.593201 Mulliken charges: 1 1 N -0.603243 2 H 0.283014 3 H 0.257265 4 H 0.253003 5 N -0.457966 6 H 0.182061 7 H 0.003306 8 H 0.082559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.190040 5 N -0.190040 Electronic spatial extent (au): = 157.2013 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.5526 Y= -0.8978 Z= 0.5256 Tot= 3.7018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7039 YY= -14.3485 ZZ= -16.4472 XY= 0.8598 XZ= -0.7509 YZ= -0.0553 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1293 YY= 0.4847 ZZ= -1.6140 XY= 0.8598 XZ= -0.7509 YZ= -0.0553 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7422 YYY= -0.0888 ZZZ= 1.1969 XYY= 4.7796 XXY= -1.1226 XXZ= 1.1471 XZZ= 7.0534 YZZ= -1.2167 YYZ= 0.0660 XYZ= -0.0540 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.0930 YYYY= -22.8850 ZZZZ= -26.7183 XXXY= -1.8157 XXXZ= -1.3552 YYYX= 3.1644 YYYZ= -0.3812 ZZZX= -1.0971 ZZZY= -0.1012 XXYY= -31.2371 XXZZ= -31.1056 YYZZ= -8.7044 XXYZ= 0.4635 YYXZ= -0.8493 ZZXY= -1.2478 N-N= 4.489168121255D+01 E-N=-3.537516043535D+02 KE= 1.125398379561D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.004860106 -0.007257857 0.002742793 2 1 -0.000015599 -0.000093515 -0.000153901 3 1 -0.000273293 0.000280631 -0.000141901 4 1 -0.000300416 0.000757117 -0.000207364 5 7 -0.003723321 0.002814417 -0.005861614 6 1 -0.000195904 0.001852448 0.003331574 7 1 -0.001823940 -0.001879806 0.000379749 8 1 0.001472366 0.003526566 -0.000089335 ------------------------------------------------------------------- Cartesian Forces: Max 0.007257857 RMS 0.002716169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007793163 RMS 0.001914103 Search for a saddle point. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00856 0.05881 0.08188 Eigenvalues --- 0.10694 0.13750 0.15525 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.28885 0.42177 Eigenvalues --- 0.45073 0.45122 0.45602 Eigenvectors required to have negative eigenvalues: D8 D7 D3 D1 D5 1 -0.51078 -0.51078 0.28231 0.28231 0.28231 D4 D2 D6 A3 A7 1 0.28231 0.28231 0.28231 -0.00000 -0.00000 RFO step: Lambda0=2.329195671D-03 Lambda=-8.06420538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02967712 RMS(Int)= 0.00059334 Iteration 2 RMS(Cart)= 0.00097087 RMS(Int)= 0.00013737 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00013737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91283 -0.00015 0.00000 -0.00034 -0.00034 1.91250 R2 1.91835 -0.00021 0.00000 -0.00047 -0.00047 1.91788 R3 1.91891 -0.00041 0.00000 -0.00090 -0.00090 1.91801 R4 3.61607 0.00779 0.00000 0.07233 0.07233 3.68840 R5 1.95398 -0.00353 0.00000 -0.00836 -0.00836 1.94562 R6 2.67967 0.00129 0.00000 0.00932 0.00932 2.68898 R7 1.57343 -0.00259 0.00000 -0.00894 -0.00894 1.56449 A1 1.90448 0.00017 0.00000 0.00285 0.00285 1.90733 A2 1.90768 0.00023 0.00000 0.00245 0.00246 1.91014 A3 1.69124 0.00034 0.00000 0.00352 0.00352 1.69477 A4 1.91957 0.00052 0.00000 0.00145 0.00142 1.92099 A5 1.98269 -0.00023 0.00000 -0.00216 -0.00217 1.98052 A6 2.04109 -0.00097 0.00000 -0.00689 -0.00690 2.03419 A7 1.58138 0.00131 0.00000 0.02095 0.02049 1.60188 A8 2.73931 0.00193 0.00000 0.01275 0.01269 2.75200 A9 1.58358 -0.00112 0.00000 0.00594 0.00545 1.58904 A10 1.65104 0.00065 0.00000 0.00404 0.00404 1.65508 D1 -3.08810 -0.00017 0.00000 0.04208 0.04202 -3.04608 D2 -1.45973 0.00033 0.00000 0.10847 0.10853 -1.35120 D3 1.19865 -0.00047 0.00000 0.03766 0.03761 1.23626 D4 2.82702 0.00003 0.00000 0.10405 0.10412 2.93114 D5 -1.06722 -0.00006 0.00000 0.04455 0.04448 -1.02274 D6 0.56115 0.00045 0.00000 0.11094 0.11099 0.67214 D7 -3.00214 -0.00021 0.00000 -0.06695 -0.06695 -3.06909 D8 -1.37422 0.00079 0.00000 0.00251 0.00252 -1.37170 Item Value Threshold Converged? Maximum Force 0.007793 0.000450 NO RMS Force 0.001914 0.000300 NO Maximum Displacement 0.071522 0.001800 NO RMS Displacement 0.030069 0.001200 NO Predicted change in Energy=-3.427086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014356 -0.017819 0.006334 2 1 0 -0.002605 -0.017910 1.018242 3 1 0 0.977788 -0.012066 -0.312696 4 1 0 -0.462088 -0.844545 -0.339627 5 7 0 -0.899835 1.687475 -0.250218 6 1 0 -0.924129 1.557459 -1.271265 7 1 0 -1.529966 3.239653 -0.569919 8 1 0 -1.989574 2.600238 -0.314348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012050 0.000000 3 H 1.014897 1.653058 0.000000 4 H 1.014970 1.654768 1.663427 0.000000 5 N 1.951817 2.307021 2.533340 2.571136 0.000000 6 H 2.234841 2.927941 2.645667 2.617452 1.029579 7 H 3.650769 3.932785 4.114446 4.227773 1.705441 8 H 3.312521 3.546624 3.953400 3.768340 1.422948 6 7 8 6 H 0.000000 7 H 1.920599 0.000000 8 H 1.771511 0.827893 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.079721 0.004703 0.007372 2 1 0 1.237301 1.003793 -0.027727 3 1 0 1.493433 -0.428804 -0.811731 4 1 0 1.498564 -0.373965 0.850784 5 7 0 -0.870389 0.065907 -0.046607 6 1 0 -0.938146 -0.952334 0.089873 7 1 0 -2.560800 0.011574 -0.265903 8 1 0 -2.195675 0.245472 0.439351 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4242174 10.7572922 10.6052840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4827009831 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.37D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999894 -0.014531 0.000057 0.000526 Ang= -1.67 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990482981 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002759502 -0.004693183 0.000106525 2 1 -0.000352370 0.000494367 -0.000195244 3 1 -0.000452165 0.000405678 -0.000143487 4 1 -0.000074860 0.000372278 0.000011207 5 7 -0.003874780 0.005798110 0.000900426 6 1 0.000658055 -0.000356227 -0.000804843 7 1 0.000388598 -0.002287506 -0.000223507 8 1 0.000948019 0.000266483 0.000348922 ------------------------------------------------------------------- Cartesian Forces: Max 0.005798110 RMS 0.001912333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003840330 RMS 0.001155086 Search for a saddle point. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00010 0.00325 0.00881 0.05880 0.08187 Eigenvalues --- 0.09636 0.13822 0.15556 0.15890 0.15991 Eigenvalues --- 0.16000 0.16000 0.16062 0.28816 0.42195 Eigenvalues --- 0.45071 0.45119 0.45601 Eigenvectors required to have negative eigenvalues: D2 D6 D4 D1 D5 1 0.39555 0.39419 0.39348 0.35486 0.35349 D3 D8 D7 R4 R6 1 0.35279 0.27796 0.24274 0.11971 -0.05543 RFO step: Lambda0=1.133914566D-03 Lambda=-3.16681784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02360312 RMS(Int)= 0.00064353 Iteration 2 RMS(Cart)= 0.00056635 RMS(Int)= 0.00002344 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91250 -0.00019 0.00000 -0.00026 -0.00026 1.91224 R2 1.91788 -0.00038 0.00000 -0.00053 -0.00053 1.91735 R3 1.91801 -0.00027 0.00000 -0.00038 -0.00038 1.91763 R4 3.68840 0.00384 0.00000 0.02449 0.02449 3.71289 R5 1.94562 0.00083 0.00000 0.00112 0.00112 1.94674 R6 2.68898 -0.00233 0.00000 -0.00982 -0.00982 2.67916 R7 1.56449 -0.00148 0.00000 -0.00330 -0.00330 1.56119 A1 1.90733 0.00052 0.00000 0.00230 0.00230 1.90962 A2 1.91014 0.00038 0.00000 0.00151 0.00151 1.91165 A3 1.69477 -0.00071 0.00000 -0.00247 -0.00247 1.69230 A4 1.92099 0.00040 0.00000 0.00139 0.00139 1.92238 A5 1.98052 -0.00048 0.00000 -0.00192 -0.00192 1.97860 A6 2.03419 -0.00012 0.00000 -0.00078 -0.00078 2.03341 A7 1.60188 -0.00070 0.00000 0.00419 0.00411 1.60599 A8 2.75200 0.00079 0.00000 0.00378 0.00376 2.75576 A9 1.58904 0.00059 0.00000 0.00900 0.00891 1.59795 A10 1.65508 -0.00256 0.00000 -0.00954 -0.00954 1.64554 D1 -3.04608 -0.00005 0.00000 -0.07592 -0.07593 -3.12200 D2 -1.35120 0.00007 0.00000 -0.04047 -0.04046 -1.39166 D3 1.23626 -0.00010 0.00000 -0.07658 -0.07659 1.15968 D4 2.93114 0.00002 0.00000 -0.04113 -0.04112 2.89002 D5 -1.02274 -0.00009 0.00000 -0.07595 -0.07596 -1.09870 D6 0.67214 0.00003 0.00000 -0.04050 -0.04050 0.63165 D7 -3.06909 0.00065 0.00000 0.00620 0.00619 -3.06290 D8 -1.37170 0.00052 0.00000 0.04068 0.04069 -1.33101 Item Value Threshold Converged? Maximum Force 0.003840 0.000450 NO RMS Force 0.001155 0.000300 NO Maximum Displacement 0.064273 0.001800 NO RMS Displacement 0.023642 0.001200 NO Predicted change in Energy=-3.884932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012433 -0.024919 0.008285 2 1 0 0.012535 -0.014173 1.020140 3 1 0 0.969285 -0.019184 -0.329129 4 1 0 -0.469670 -0.854480 -0.322104 5 7 0 -0.914462 1.688423 -0.247968 6 1 0 -0.890117 1.589837 -1.273121 7 1 0 -1.534540 3.231475 -0.567266 8 1 0 -2.001516 2.595505 -0.322334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011912 0.000000 3 H 1.014616 1.654063 0.000000 4 H 1.014767 1.655372 1.663839 0.000000 5 N 1.964775 2.316518 2.543818 2.582574 0.000000 6 H 2.250341 2.940523 2.633902 2.656293 1.030171 7 H 3.650820 3.930335 4.110064 4.229548 1.693357 8 H 3.321434 3.559362 3.957563 3.774778 1.417750 6 7 8 6 H 0.000000 7 H 1.899602 0.000000 8 H 1.774986 0.826145 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.085820 0.004707 0.007729 2 1 0 1.242735 0.995883 -0.122328 3 1 0 1.493737 -0.505992 -0.768310 4 1 0 1.506228 -0.293476 0.881854 5 7 0 -0.877300 0.065410 -0.045337 6 1 0 -0.949198 -0.950389 0.110337 7 1 0 -2.554779 -0.007145 -0.265018 8 1 0 -2.198359 0.270296 0.426724 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3724528 10.6699021 10.5159258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3867203024 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.58D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999320 0.036875 -0.000140 0.000281 Ang= 4.23 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990650816 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.002747962 -0.004452985 -0.000384321 2 1 -0.000251414 0.000542834 -0.000192919 3 1 -0.000239878 0.000066343 0.000131626 4 1 -0.000068082 0.000420273 -0.000080991 5 7 -0.004944265 0.007702549 0.000485973 6 1 0.000445963 -0.001237088 -0.000255093 7 1 0.001861345 -0.000906980 -0.000053971 8 1 0.000448369 -0.002134946 0.000349695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702549 RMS 0.002265385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003949243 RMS 0.001350909 Search for a saddle point. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00433 0.00304 0.00663 0.05871 0.07066 Eigenvalues --- 0.08192 0.13965 0.15619 0.15709 0.15976 Eigenvalues --- 0.16000 0.16004 0.16148 0.28856 0.42205 Eigenvalues --- 0.45067 0.45117 0.45599 Eigenvectors required to have negative eigenvalues: D7 D5 D1 D3 R4 1 0.49444 0.43056 0.42588 0.42321 -0.24596 D8 R6 D6 D2 D4 1 0.21812 0.15260 0.13715 0.13247 0.12980 RFO step: Lambda0=6.687637804D-04 Lambda=-1.50611159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08225091 RMS(Int)= 0.02311941 Iteration 2 RMS(Cart)= 0.01531334 RMS(Int)= 0.00077873 Iteration 3 RMS(Cart)= 0.00056031 RMS(Int)= 0.00030437 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00030436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91224 -0.00019 0.00000 -0.00119 -0.00119 1.91105 R2 1.91735 -0.00027 0.00000 -0.00223 -0.00223 1.91511 R3 1.91763 -0.00028 0.00000 -0.00177 -0.00177 1.91586 R4 3.71289 0.00395 0.00000 0.11241 0.11241 3.82529 R5 1.94674 0.00038 0.00000 0.00451 0.00451 1.95126 R6 2.67916 -0.00373 0.00000 -0.05521 -0.05521 2.62395 R7 1.56119 0.00037 0.00000 -0.01007 -0.01007 1.55112 A1 1.90962 0.00027 0.00000 0.00886 0.00881 1.91844 A2 1.91165 0.00045 0.00000 0.00684 0.00680 1.91845 A3 1.69230 -0.00079 0.00000 -0.01281 -0.01285 1.67945 A4 1.92238 0.00022 0.00000 0.00636 0.00635 1.92873 A5 1.97860 0.00013 0.00000 -0.00575 -0.00577 1.97283 A6 2.03341 -0.00032 0.00000 -0.00388 -0.00390 2.02951 A7 1.60599 -0.00139 0.00000 0.00388 0.00285 1.60884 A8 2.75576 0.00105 0.00000 0.01755 0.01728 2.77304 A9 1.59795 0.00103 0.00000 0.03265 0.03163 1.62958 A10 1.64554 -0.00318 0.00000 -0.04836 -0.04836 1.59718 D1 -3.12200 0.00015 0.00000 0.15020 0.15015 -2.97185 D2 -1.39166 -0.00008 0.00000 0.25539 0.25544 -1.13622 D3 1.15968 0.00021 0.00000 0.14883 0.14877 1.30844 D4 2.89002 -0.00001 0.00000 0.25402 0.25405 -3.13911 D5 -1.09870 0.00007 0.00000 0.14894 0.14890 -0.94980 D6 0.63165 -0.00015 0.00000 0.25413 0.25419 0.88583 D7 -3.06290 0.00035 0.00000 0.13653 0.13630 -2.92660 D8 -1.33101 -0.00034 0.00000 0.23607 0.23630 -1.09471 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.227217 0.001800 NO RMS Displacement 0.090030 0.001200 NO Predicted change in Energy=-5.411025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031205 -0.039657 0.010117 2 1 0 -0.029590 -0.055120 1.019451 3 1 0 1.002682 -0.008817 -0.276818 4 1 0 -0.427439 -0.857172 -0.376103 5 7 0 -0.925134 1.726779 -0.240363 6 1 0 -0.982153 1.595901 -1.263007 7 1 0 -1.528281 3.175286 -0.687504 8 1 0 -1.957343 2.655285 -0.219270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011282 0.000000 3 H 1.013435 1.657723 0.000000 4 H 1.013831 1.658054 1.665777 0.000000 5 N 2.024258 2.358876 2.594243 2.634944 0.000000 6 H 2.307117 2.973695 2.736285 2.666810 1.032560 7 H 3.640677 3.949088 4.088147 4.191604 1.631531 8 H 3.357031 3.549220 3.982776 3.834392 1.388533 6 7 8 6 H 0.000000 7 H 1.767460 0.000000 8 H 1.778392 0.820815 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.112340 -0.000516 0.005969 2 1 0 1.260746 0.999739 -0.006560 3 1 0 1.515235 -0.419753 -0.824071 4 1 0 1.524325 -0.400385 0.841569 5 7 0 -0.909729 0.076889 -0.047544 6 1 0 -0.992769 -0.934864 0.141247 7 1 0 -2.518616 -0.123619 -0.229679 8 1 0 -2.207198 0.344272 0.368515 --------------------------------------------------------------------- Rotational constants (GHZ): 124.2926358 10.3024636 10.1379064 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.0144347469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 8.96D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999651 -0.026391 0.000255 0.000633 Ang= -3.03 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990809005 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001677673 -0.004479154 -0.000957911 2 1 0.000078165 0.000073180 -0.000034272 3 1 -0.000034650 -0.000126895 0.000223995 4 1 0.000596827 -0.000487480 0.000521426 5 7 -0.008079262 0.017501194 -0.005737225 6 1 0.000376052 -0.005832371 0.002850759 7 1 0.007990491 0.004736326 0.000181730 8 1 -0.002605297 -0.011384801 0.002951496 ------------------------------------------------------------------- Cartesian Forces: Max 0.017501194 RMS 0.005411924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008401512 RMS 0.003223725 Search for a saddle point. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00678 0.00068 0.01305 0.05869 0.07119 Eigenvalues --- 0.08193 0.14052 0.15543 0.15698 0.15930 Eigenvalues --- 0.16002 0.16003 0.16220 0.29012 0.42217 Eigenvalues --- 0.45067 0.45117 0.45599 Eigenvectors required to have negative eigenvalues: R4 D4 D2 D6 D7 1 0.44079 0.41303 0.41089 0.40467 -0.35505 R6 A10 A9 D8 D5 1 -0.26005 -0.19234 0.16179 0.11656 -0.09561 RFO step: Lambda0=3.133548875D-03 Lambda=-2.66433803D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06737921 RMS(Int)= 0.05840631 Iteration 2 RMS(Cart)= 0.02313941 RMS(Int)= 0.00174670 Iteration 3 RMS(Cart)= 0.00163236 RMS(Int)= 0.00098147 Iteration 4 RMS(Cart)= 0.00000618 RMS(Int)= 0.00098145 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91105 -0.00004 0.00000 0.00150 0.00150 1.91255 R2 1.91511 -0.00010 0.00000 0.00294 0.00294 1.91805 R3 1.91586 -0.00008 0.00000 0.00222 0.00222 1.91808 R4 3.82529 0.00545 0.00000 -0.15166 -0.15166 3.67363 R5 1.95126 -0.00210 0.00000 -0.00573 -0.00573 1.94553 R6 2.62395 -0.00840 0.00000 0.07564 0.07564 2.69959 R7 1.55112 0.00707 0.00000 0.01269 0.01269 1.56380 A1 1.91844 -0.00019 0.00000 -0.01152 -0.01161 1.90682 A2 1.91845 -0.00032 0.00000 -0.00810 -0.00816 1.91029 A3 1.67945 -0.00030 0.00000 0.01703 0.01695 1.69641 A4 1.92873 -0.00050 0.00000 -0.00850 -0.00851 1.92022 A5 1.97283 -0.00005 0.00000 0.00887 0.00883 1.98166 A6 2.02951 0.00130 0.00000 0.00332 0.00330 2.03281 A7 1.60884 -0.00487 0.00000 -0.01724 -0.02062 1.58821 A8 2.77304 -0.00058 0.00000 -0.02194 -0.02205 2.75098 A9 1.62958 0.00431 0.00000 -0.05984 -0.06323 1.56635 A10 1.59718 -0.00459 0.00000 0.06452 0.06452 1.66170 D1 -2.97185 0.00042 0.00000 -0.13161 -0.13182 -3.10367 D2 -1.13622 -0.00072 0.00000 -0.36626 -0.36601 -1.50223 D3 1.30844 0.00080 0.00000 -0.13020 -0.13046 1.17798 D4 -3.13911 -0.00034 0.00000 -0.36485 -0.36466 2.77942 D5 -0.94980 0.00034 0.00000 -0.12966 -0.12987 -1.07967 D6 0.88583 -0.00081 0.00000 -0.36431 -0.36407 0.52177 D7 -2.92660 -0.00266 0.00000 0.04697 0.04632 -2.88028 D8 -1.09471 -0.00547 0.00000 -0.18047 -0.17982 -1.27453 Item Value Threshold Converged? Maximum Force 0.008402 0.000450 NO RMS Force 0.003224 0.000300 NO Maximum Displacement 0.190314 0.001800 NO RMS Displacement 0.082965 0.001200 NO Predicted change in Energy= 4.525316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009515 -0.017305 0.005860 2 1 0 0.014599 -0.031324 1.017828 3 1 0 0.966044 -0.012939 -0.333602 4 1 0 -0.478598 -0.836822 -0.341086 5 7 0 -0.898604 1.688004 -0.209528 6 1 0 -0.885953 1.585799 -1.233893 7 1 0 -1.546464 3.221873 -0.619095 8 1 0 -1.996592 2.595200 -0.319980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012078 0.000000 3 H 1.014988 1.652861 0.000000 4 H 1.015005 1.654907 1.663079 0.000000 5 N 1.944004 2.301397 2.526957 2.562900 0.000000 6 H 2.215580 2.914846 2.606988 2.613836 1.029529 7 H 3.647453 3.962288 4.105876 4.206024 1.714708 8 H 3.309958 3.568368 3.947125 3.752803 1.428560 6 7 8 6 H 0.000000 7 H 1.868419 0.000000 8 H 1.757171 0.827529 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.075688 -0.001397 0.010365 2 1 0 1.251263 0.988727 -0.104212 3 1 0 1.485327 -0.506329 -0.769020 4 1 0 1.484961 -0.318446 0.883412 5 7 0 -0.865227 0.086224 -0.055373 6 1 0 -0.934409 -0.928457 0.104520 7 1 0 -2.562804 -0.077034 -0.233708 8 1 0 -2.197571 0.247752 0.434067 --------------------------------------------------------------------- Rotational constants (GHZ): 124.5999870 10.8193188 10.6632258 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.5565394364 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.64D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999753 0.022213 0.000191 -0.000081 Ang= 2.55 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990225245 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003090262 -0.003808913 0.001683600 2 1 -0.000130209 0.000123640 -0.000035834 3 1 -0.000403531 0.000460323 0.000007129 4 1 -0.000437557 0.000804578 -0.000114583 5 7 -0.003757562 0.003857155 -0.004668624 6 1 0.000988025 -0.001944207 0.000497805 7 1 -0.000754106 -0.001118227 0.002609556 8 1 0.001404677 0.001625651 0.000020951 ------------------------------------------------------------------- Cartesian Forces: Max 0.004668624 RMS 0.002012403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003283714 RMS 0.001159031 Search for a saddle point. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00553 0.00082 0.01572 0.05819 0.06845 Eigenvalues --- 0.08194 0.13623 0.15730 0.15835 0.15975 Eigenvalues --- 0.16002 0.16007 0.16021 0.28692 0.42220 Eigenvalues --- 0.45065 0.45116 0.45599 Eigenvectors required to have negative eigenvalues: R4 D4 D2 D6 D7 1 -0.41785 -0.39402 -0.38391 -0.37380 0.32645 R6 A10 D8 A9 D5 1 0.28674 0.20865 -0.18762 -0.17710 0.16989 RFO step: Lambda0=9.084296544D-04 Lambda=-6.96579050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06650383 RMS(Int)= 0.03703310 Iteration 2 RMS(Cart)= 0.01530081 RMS(Int)= 0.00061638 Iteration 3 RMS(Cart)= 0.00053591 RMS(Int)= 0.00032500 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00032500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91255 -0.00004 0.00000 0.00071 0.00071 1.91326 R2 1.91805 -0.00038 0.00000 0.00016 0.00016 1.91821 R3 1.91808 -0.00040 0.00000 -0.00066 -0.00066 1.91742 R4 3.67363 0.00328 0.00000 -0.06491 -0.06491 3.60873 R5 1.94553 -0.00029 0.00000 -0.00147 -0.00147 1.94406 R6 2.69959 -0.00038 0.00000 0.08359 0.08359 2.78317 R7 1.56380 -0.00220 0.00000 -0.02527 -0.02527 1.53854 A1 1.90682 0.00028 0.00000 0.00091 0.00085 1.90768 A2 1.91029 0.00035 0.00000 0.00403 0.00412 1.91442 A3 1.69641 -0.00001 0.00000 0.01397 0.01399 1.71040 A4 1.92022 0.00073 0.00000 0.00314 0.00305 1.92327 A5 1.98166 -0.00034 0.00000 0.00296 0.00289 1.98455 A6 2.03281 -0.00100 0.00000 -0.02253 -0.02256 2.01025 A7 1.58821 -0.00192 0.00000 -0.01823 -0.01712 1.57110 A8 2.75098 0.00177 0.00000 0.01681 0.01670 2.76768 A9 1.56635 0.00191 0.00000 -0.03448 -0.03336 1.53299 A10 1.66170 -0.00021 0.00000 0.05657 0.05657 1.71827 D1 -3.10367 -0.00017 0.00000 -0.17947 -0.17933 3.00018 D2 -1.50223 0.00034 0.00000 -0.31285 -0.31287 -1.81510 D3 1.17798 -0.00037 0.00000 -0.18903 -0.18894 0.98904 D4 2.77942 0.00014 0.00000 -0.32241 -0.32248 2.45693 D5 -1.07967 -0.00015 0.00000 -0.17474 -0.17473 -1.25440 D6 0.52177 0.00036 0.00000 -0.30812 -0.30826 0.21350 D7 -2.88028 -0.00138 0.00000 0.03895 0.03913 -2.84116 D8 -1.27453 -0.00165 0.00000 -0.09138 -0.09156 -1.36609 Item Value Threshold Converged? Maximum Force 0.003284 0.000450 NO RMS Force 0.001159 0.000300 NO Maximum Displacement 0.190890 0.001800 NO RMS Displacement 0.076075 0.001200 NO Predicted change in Energy= 7.208089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000941 -0.018149 0.009707 2 1 0 0.070628 -0.025454 1.019731 3 1 0 0.933564 -0.022229 -0.391002 4 1 0 -0.518229 -0.831903 -0.303014 5 7 0 -0.909690 1.649446 -0.181772 6 1 0 -0.784939 1.600801 -1.201774 7 1 0 -1.585723 3.255415 -0.566744 8 1 0 -2.022605 2.584558 -0.418627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.012451 0.000000 3 H 1.015072 1.653734 0.000000 4 H 1.014657 1.657338 1.664638 0.000000 5 N 1.909656 2.282525 2.497170 2.514962 0.000000 6 H 2.169399 2.883017 2.498966 2.607096 1.028754 7 H 3.683208 4.003062 4.137710 4.232643 1.784479 8 H 3.324499 3.641794 3.941451 3.734798 1.472792 6 7 8 6 H 0.000000 7 H 1.944805 0.000000 8 H 1.764345 0.814158 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.064046 -0.001542 0.011638 2 1 0 1.262886 0.959097 -0.238746 3 1 0 1.463760 -0.619999 -0.687011 4 1 0 1.456305 -0.204937 0.925033 5 7 0 -0.842068 0.096765 -0.050409 6 1 0 -0.898866 -0.923521 0.068437 7 1 0 -2.610274 -0.052405 -0.238983 8 1 0 -2.227651 0.175204 0.442667 --------------------------------------------------------------------- Rotational constants (GHZ): 124.8912867 10.9867927 10.8280954 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.7188631955 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 6.95D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999283 0.037859 0.000620 0.000291 Ang= 4.34 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990341392 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000980026 0.000521295 0.002974028 2 1 -0.000127151 -0.000172906 -0.000242259 3 1 -0.000347262 0.000478138 0.000120699 4 1 -0.000840042 0.001033867 -0.000280243 5 7 0.003448883 -0.007469693 -0.003780125 6 1 0.000454635 0.001001731 -0.000359464 7 1 -0.003383765 -0.002227081 0.000683722 8 1 -0.000185323 0.006834650 0.000883643 ------------------------------------------------------------------- Cartesian Forces: Max 0.007469693 RMS 0.002582984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005370261 RMS 0.001606103 Search for a saddle point. Step number 6 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00903 0.00244 0.01565 0.05817 0.06900 Eigenvalues --- 0.08194 0.13619 0.15615 0.15782 0.15955 Eigenvalues --- 0.15989 0.16003 0.16021 0.28673 0.42220 Eigenvalues --- 0.45065 0.45116 0.45599 Eigenvectors required to have negative eigenvalues: D4 R4 D2 D6 R6 1 -0.42698 -0.42081 -0.41173 -0.40213 0.31645 D7 A10 D8 A9 D5 1 0.26539 0.21635 -0.19783 -0.16694 0.08978 RFO step: Lambda0=3.583873487D-04 Lambda=-4.70716282D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02324463 RMS(Int)= 0.00088831 Iteration 2 RMS(Cart)= 0.00111476 RMS(Int)= 0.00025531 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00025530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91326 -0.00025 0.00000 -0.00116 -0.00116 1.91210 R2 1.91821 -0.00037 0.00000 -0.00150 -0.00150 1.91671 R3 1.91742 -0.00031 0.00000 -0.00122 -0.00122 1.91621 R4 3.60873 -0.00153 0.00000 0.05505 0.05505 3.66378 R5 1.94406 0.00036 0.00000 0.00248 0.00248 1.94655 R6 2.78317 0.00537 0.00000 -0.02276 -0.02276 2.76041 R7 1.53854 -0.00378 0.00000 -0.00393 -0.00393 1.53461 A1 1.90768 0.00018 0.00000 0.00467 0.00467 1.91234 A2 1.91442 0.00035 0.00000 0.00429 0.00426 1.91867 A3 1.71040 0.00046 0.00000 -0.00698 -0.00700 1.70340 A4 1.92327 0.00100 0.00000 0.00542 0.00542 1.92869 A5 1.98455 -0.00017 0.00000 -0.00102 -0.00103 1.98353 A6 2.01025 -0.00178 0.00000 -0.00674 -0.00675 2.00350 A7 1.57110 0.00093 0.00000 0.01574 0.01486 1.58595 A8 2.76768 0.00204 0.00000 0.01596 0.01594 2.78362 A9 1.53299 -0.00027 0.00000 0.03187 0.03098 1.56397 A10 1.71827 0.00247 0.00000 -0.02695 -0.02695 1.69133 D1 3.00018 -0.00030 0.00000 -0.03062 -0.03070 2.96948 D2 -1.81510 0.00078 0.00000 0.09317 0.09323 -1.72187 D3 0.98904 -0.00070 0.00000 -0.03177 -0.03185 0.95719 D4 2.45693 0.00038 0.00000 0.09201 0.09208 2.54902 D5 -1.25440 -0.00031 0.00000 -0.03235 -0.03241 -1.28681 D6 0.21350 0.00077 0.00000 0.09144 0.09152 0.30502 D7 -2.84116 -0.00080 0.00000 -0.10617 -0.10627 -2.94743 D8 -1.36609 0.00047 0.00000 0.01436 0.01446 -1.35162 Item Value Threshold Converged? Maximum Force 0.005370 0.000450 NO RMS Force 0.001606 0.000300 NO Maximum Displacement 0.051722 0.001800 NO RMS Displacement 0.023526 0.001200 NO Predicted change in Energy=-5.104243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006212 -0.029324 0.012624 2 1 0 0.069477 -0.015241 1.022383 3 1 0 0.938787 -0.032413 -0.386189 4 1 0 -0.512195 -0.846613 -0.289889 5 7 0 -0.928849 1.654536 -0.209142 6 1 0 -0.780590 1.620668 -1.227922 7 1 0 -1.577050 3.250124 -0.544496 8 1 0 -2.031845 2.590748 -0.410865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011837 0.000000 3 H 1.014277 1.655315 0.000000 4 H 1.014012 1.658789 1.666596 0.000000 5 N 1.938789 2.302491 2.522936 2.536901 0.000000 6 H 2.209181 2.909069 2.529317 2.653189 1.030068 7 H 3.684002 3.978538 4.138785 4.240517 1.754573 8 H 3.346311 3.641557 3.963110 3.760242 1.460749 6 7 8 6 H 0.000000 7 H 1.938181 0.000000 8 H 1.781650 0.812079 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.078295 0.002573 0.009297 2 1 0 1.259456 0.952949 -0.286980 3 1 0 1.477223 -0.644504 -0.662198 4 1 0 1.472538 -0.153460 0.930409 5 7 0 -0.858136 0.082365 -0.043354 6 1 0 -0.919435 -0.937008 0.091404 7 1 0 -2.595755 -0.029574 -0.259395 8 1 0 -2.235141 0.217029 0.425161 --------------------------------------------------------------------- Rotational constants (GHZ): 124.8193633 10.7819587 10.6251798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4834486279 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.15D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999784 0.020760 -0.000142 -0.000226 Ang= 2.38 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990396047 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000377152 0.000684599 0.000846649 2 1 -0.000177786 0.000036498 -0.000100802 3 1 -0.000020147 -0.000072537 0.000150298 4 1 -0.000414550 0.000551046 -0.000259079 5 7 0.001567055 -0.002854125 -0.001296275 6 1 0.000257343 0.000091721 -0.000073055 7 1 -0.000668496 -0.000582364 0.000011983 8 1 -0.000920571 0.002145162 0.000720282 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854125 RMS 0.000936702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100340 RMS 0.000581397 Search for a saddle point. Step number 7 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00473 0.00393 0.01452 0.05820 0.06797 Eigenvalues --- 0.08185 0.13271 0.15697 0.15766 0.15972 Eigenvalues --- 0.15997 0.16003 0.16042 0.28619 0.42219 Eigenvalues --- 0.45064 0.45116 0.45599 Eigenvectors required to have negative eigenvalues: D4 D2 D6 R4 R6 1 -0.48490 -0.47504 -0.46224 -0.33548 0.25121 D7 D8 A10 A9 D3 1 0.20721 -0.19911 0.18980 -0.14612 -0.05287 RFO step: Lambda0=5.014069330D-05 Lambda=-9.41115261D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01221199 RMS(Int)= 0.00024254 Iteration 2 RMS(Cart)= 0.00020186 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91210 -0.00011 0.00000 -0.00033 -0.00033 1.91177 R2 1.91671 -0.00008 0.00000 -0.00015 -0.00015 1.91655 R3 1.91621 -0.00015 0.00000 -0.00023 -0.00023 1.91597 R4 3.66378 -0.00108 0.00000 0.00166 0.00166 3.66543 R5 1.94655 0.00011 0.00000 0.00047 0.00047 1.94702 R6 2.76041 0.00210 0.00000 -0.00246 -0.00246 2.75795 R7 1.53461 -0.00085 0.00000 0.00239 0.00239 1.53700 A1 1.91234 0.00007 0.00000 0.00127 0.00127 1.91361 A2 1.91867 0.00028 0.00000 0.00057 0.00056 1.91924 A3 1.70340 -0.00005 0.00000 -0.00322 -0.00322 1.70018 A4 1.92869 0.00032 0.00000 0.00095 0.00095 1.92964 A5 1.98353 0.00044 0.00000 0.00307 0.00307 1.98659 A6 2.00350 -0.00106 0.00000 -0.00294 -0.00294 2.00056 A7 1.58595 -0.00002 0.00000 0.00203 0.00207 1.58802 A8 2.78362 0.00022 0.00000 -0.00284 -0.00284 2.78078 A9 1.56397 0.00014 0.00000 0.00897 0.00901 1.57298 A10 1.69133 0.00036 0.00000 -0.00977 -0.00977 1.68156 D1 2.96948 0.00003 0.00000 0.03195 0.03194 3.00143 D2 -1.72187 0.00040 0.00000 0.06279 0.06278 -1.65909 D3 0.95719 -0.00018 0.00000 0.03116 0.03117 0.98836 D4 2.54902 0.00019 0.00000 0.06201 0.06200 2.61102 D5 -1.28681 -0.00008 0.00000 0.02964 0.02965 -1.25716 D6 0.30502 0.00029 0.00000 0.06048 0.06048 0.36551 D7 -2.94743 -0.00009 0.00000 -0.02538 -0.02537 -2.97280 D8 -1.35162 0.00024 0.00000 0.00424 0.00423 -1.34739 Item Value Threshold Converged? Maximum Force 0.002100 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.029224 0.001800 NO RMS Displacement 0.012267 0.001200 NO Predicted change in Energy=-2.194175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008798 -0.027579 0.012114 2 1 0 0.059386 -0.013122 1.022407 3 1 0 0.945739 -0.032827 -0.376101 4 1 0 -0.509248 -0.842496 -0.296928 5 7 0 -0.924302 1.657545 -0.215880 6 1 0 -0.794268 1.611828 -1.236938 7 1 0 -1.571638 3.246693 -0.546770 8 1 0 -2.030520 2.592443 -0.395400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011663 0.000000 3 H 1.014197 1.655849 0.000000 4 H 1.013888 1.658871 1.666979 0.000000 5 N 1.939665 2.300462 2.525882 2.535556 0.000000 6 H 2.211945 2.910984 2.544318 2.643589 1.030319 7 H 3.678449 3.968495 4.137821 4.232324 1.747548 8 H 3.345056 3.628616 3.968694 3.758028 1.459446 6 7 8 6 H 0.000000 7 H 1.937374 0.000000 8 H 1.788326 0.813344 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.078509 0.003386 0.008791 2 1 0 1.253720 0.962725 -0.260342 3 1 0 1.483060 -0.622890 -0.678749 4 1 0 1.469475 -0.175476 0.927008 5 7 0 -0.858981 0.078527 -0.043980 6 1 0 -0.920041 -0.940635 0.094357 7 1 0 -2.589933 -0.024836 -0.260877 8 1 0 -2.232973 0.227717 0.424925 --------------------------------------------------------------------- Rotational constants (GHZ): 124.6435601 10.7855814 10.6287540 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4871604150 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.14D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 -0.008395 0.000166 -0.000242 Ang= -0.96 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990432314 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000379760 0.000431207 0.000565035 2 1 -0.000120680 -0.000004097 -0.000031376 3 1 0.000009761 -0.000073040 0.000132170 4 1 -0.000291416 0.000366841 -0.000187206 5 7 0.001142193 -0.002236035 -0.000845628 6 1 0.000021678 0.000255913 -0.000005462 7 1 -0.000689683 -0.000651901 -0.000012564 8 1 -0.000451615 0.001911112 0.000385031 ------------------------------------------------------------------- Cartesian Forces: Max 0.002236035 RMS 0.000734090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001625829 RMS 0.000448601 Search for a saddle point. Step number 8 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00017 0.00554 0.01314 0.05825 0.06598 Eigenvalues --- 0.08162 0.12527 0.15611 0.15752 0.15951 Eigenvalues --- 0.15997 0.16003 0.16036 0.28505 0.42221 Eigenvalues --- 0.45062 0.45116 0.45599 Eigenvectors required to have negative eigenvalues: D4 D2 D6 D3 D1 1 -0.50080 -0.50035 -0.48430 -0.26259 -0.26214 D5 R4 D8 D7 A10 1 -0.24610 -0.12528 -0.11974 0.10725 0.10112 RFO step: Lambda0=1.863286700D-04 Lambda=-5.58507465D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00930462 RMS(Int)= 0.00014112 Iteration 2 RMS(Cart)= 0.00008360 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91177 -0.00004 0.00000 0.00016 0.00016 1.91192 R2 1.91655 -0.00004 0.00000 0.00027 0.00027 1.91682 R3 1.91597 -0.00009 0.00000 0.00019 0.00019 1.91616 R4 3.66543 -0.00058 0.00000 -0.03090 -0.03090 3.63453 R5 1.94702 -0.00000 0.00000 -0.00016 -0.00016 1.94686 R6 2.75795 0.00163 0.00000 0.02555 0.02555 2.78351 R7 1.53700 -0.00091 0.00000 -0.00386 -0.00386 1.53314 A1 1.91361 0.00002 0.00000 -0.00041 -0.00041 1.91320 A2 1.91924 0.00017 0.00000 -0.00053 -0.00053 1.91871 A3 1.70018 -0.00001 0.00000 0.00307 0.00307 1.70325 A4 1.92964 0.00021 0.00000 -0.00005 -0.00005 1.92959 A5 1.98659 0.00035 0.00000 0.00153 0.00153 1.98813 A6 2.00056 -0.00075 0.00000 -0.00329 -0.00328 1.99727 A7 1.58802 0.00020 0.00000 0.00270 0.00268 1.59070 A8 2.78078 0.00028 0.00000 -0.00112 -0.00112 2.77966 A9 1.57298 -0.00013 0.00000 -0.01003 -0.01005 1.56293 A10 1.68156 0.00032 0.00000 0.01391 0.01391 1.69547 D1 3.00143 0.00005 0.00000 -0.00001 -0.00000 3.00142 D2 -1.65909 0.00028 0.00000 -0.02149 -0.02149 -1.68058 D3 0.98836 -0.00009 0.00000 -0.00177 -0.00177 0.98659 D4 2.61102 0.00013 0.00000 -0.02325 -0.02326 2.58777 D5 -1.25716 -0.00003 0.00000 -0.00007 -0.00007 -1.25723 D6 0.36551 0.00019 0.00000 -0.02156 -0.02156 0.34395 D7 -2.97280 -0.00002 0.00000 -0.00154 -0.00154 -2.97434 D8 -1.34739 0.00027 0.00000 -0.02069 -0.02069 -1.36808 Item Value Threshold Converged? Maximum Force 0.001626 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.017541 0.001800 NO RMS Displacement 0.009295 0.001200 NO Predicted change in Energy=-2.523136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007659 -0.024026 0.011938 2 1 0 0.061527 -0.012047 1.022179 3 1 0 0.943617 -0.033055 -0.378939 4 1 0 -0.514980 -0.836252 -0.296784 5 7 0 -0.915019 1.648447 -0.213074 6 1 0 -0.788195 1.604573 -1.234531 7 1 0 -1.580539 3.253090 -0.540564 8 1 0 -2.030122 2.591757 -0.403722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011747 0.000000 3 H 1.014340 1.655794 0.000000 4 H 1.013989 1.658715 1.667148 0.000000 5 N 1.923312 2.288391 2.511870 2.518088 0.000000 6 H 2.199864 2.903141 2.532398 2.629001 1.030235 7 H 3.683357 3.974880 4.146835 4.232915 1.767780 8 H 3.341802 3.631527 3.966533 3.749445 1.472968 6 7 8 6 H 0.000000 7 H 1.956274 0.000000 8 H 1.790854 0.811303 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.072126 0.003604 0.009279 2 1 0 1.250944 0.964459 -0.252280 3 1 0 1.479067 -0.618579 -0.680773 4 1 0 1.458610 -0.182214 0.928123 5 7 0 -0.848937 0.078759 -0.045472 6 1 0 -0.913091 -0.941152 0.085100 7 1 0 -2.601551 -0.014277 -0.256972 8 1 0 -2.236306 0.215222 0.430152 --------------------------------------------------------------------- Rotational constants (GHZ): 124.6719289 10.8830088 10.7250072 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.5890487762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 6.85D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999990 -0.004469 0.000240 0.000002 Ang= -0.51 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990536713 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000059402 0.001347913 0.000764241 2 1 -0.000098710 -0.000040688 -0.000021101 3 1 -0.000019059 0.000051059 0.000079586 4 1 -0.000374376 0.000456194 -0.000240839 5 7 0.002749625 -0.005506999 -0.000522598 6 1 0.000102377 0.000687607 -0.000122956 7 1 -0.001990135 -0.001072544 -0.000318434 8 1 -0.000310319 0.004077458 0.000382100 ------------------------------------------------------------------- Cartesian Forces: Max 0.005506999 RMS 0.001627514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657636 RMS 0.001013100 Search for a saddle point. Step number 9 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05267 0.00101 0.00824 0.04568 0.05833 Eigenvalues --- 0.08101 0.10052 0.15464 0.15726 0.15925 Eigenvalues --- 0.15992 0.15999 0.16006 0.27858 0.42219 Eigenvalues --- 0.45059 0.45115 0.45598 Eigenvectors required to have negative eigenvalues: R6 R4 A10 D8 R7 1 0.64665 -0.61469 0.32154 -0.13622 -0.13617 A9 A6 D4 A7 D7 1 -0.12458 -0.10117 -0.09296 0.08974 -0.06228 RFO step: Lambda0=3.513109943D-04 Lambda=-1.83264482D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874654 RMS(Int)= 0.00108238 Iteration 2 RMS(Cart)= 0.00094861 RMS(Int)= 0.00001684 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00001679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91192 -0.00003 0.00000 -0.00052 -0.00052 1.91140 R2 1.91682 -0.00005 0.00000 -0.00048 -0.00048 1.91634 R3 1.91616 -0.00010 0.00000 -0.00050 -0.00050 1.91566 R4 3.63453 -0.00177 0.00000 0.04401 0.04401 3.67854 R5 1.94686 0.00011 0.00000 0.00038 0.00038 1.94724 R6 2.78351 0.00366 0.00000 -0.03272 -0.03272 2.75078 R7 1.53314 -0.00192 0.00000 0.00650 0.00650 1.53964 A1 1.91320 0.00006 0.00000 0.00225 0.00226 1.91546 A2 1.91871 0.00021 0.00000 0.00082 0.00080 1.91951 A3 1.70325 0.00011 0.00000 -0.00865 -0.00865 1.69460 A4 1.92959 0.00035 0.00000 0.00139 0.00138 1.93097 A5 1.98813 0.00019 0.00000 0.00472 0.00472 1.99284 A6 1.99727 -0.00090 0.00000 -0.00147 -0.00148 1.99579 A7 1.59070 0.00051 0.00000 0.00283 0.00288 1.59359 A8 2.77966 0.00057 0.00000 -0.00234 -0.00233 2.77733 A9 1.56293 -0.00036 0.00000 0.02212 0.02217 1.58510 A10 1.69547 0.00170 0.00000 -0.03322 -0.03322 1.66225 D1 3.00142 -0.00003 0.00000 0.06134 0.06133 3.06275 D2 -1.68058 0.00036 0.00000 0.13108 0.13106 -1.54952 D3 0.98659 -0.00022 0.00000 0.06185 0.06186 1.04844 D4 2.58777 0.00017 0.00000 0.13159 0.13159 2.71936 D5 -1.25723 -0.00006 0.00000 0.05681 0.05682 -1.20042 D6 0.34395 0.00032 0.00000 0.12655 0.12656 0.47050 D7 -2.97434 0.00014 0.00000 -0.03831 -0.03830 -3.01264 D8 -1.36808 0.00067 0.00000 0.02793 0.02792 -1.34017 Item Value Threshold Converged? Maximum Force 0.003658 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.070426 0.001800 NO RMS Displacement 0.028943 0.001200 NO Predicted change in Energy= 7.953021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014886 -0.026158 0.011524 2 1 0 0.041611 -0.012043 1.022544 3 1 0 0.959940 -0.034298 -0.356139 4 1 0 -0.500584 -0.837650 -0.310056 5 7 0 -0.919311 1.664765 -0.227873 6 1 0 -0.825463 1.598668 -1.251894 7 1 0 -1.560163 3.240528 -0.552893 8 1 0 -2.026968 2.598674 -0.368709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011472 0.000000 3 H 1.014085 1.656680 0.000000 4 H 1.013726 1.658741 1.667521 0.000000 5 N 1.946601 2.301869 2.536701 2.538536 0.000000 6 H 2.223167 2.918780 2.580043 2.632157 1.030434 7 H 3.670229 3.953087 4.136921 4.220570 1.731865 8 H 3.347162 3.609771 3.981748 3.760533 1.455653 6 7 8 6 H 0.000000 7 H 1.929790 0.000000 8 H 1.795450 0.814743 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.081386 0.004357 0.007595 2 1 0 1.246392 0.979159 -0.205971 3 1 0 1.495784 -0.578786 -0.711145 4 1 0 1.467637 -0.221125 0.917324 5 7 0 -0.863325 0.072790 -0.044132 6 1 0 -0.926454 -0.945846 0.097960 7 1 0 -2.578584 -0.017276 -0.265786 8 1 0 -2.231205 0.243845 0.423380 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4030923 10.7501137 10.5942318 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4479317714 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.21D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013161 0.000068 -0.000300 Ang= -1.51 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990463217 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000310374 -0.000146589 0.000009151 2 1 -0.000064095 0.000013333 0.000006878 3 1 0.000007332 -0.000040587 0.000073389 4 1 -0.000034350 0.000057556 -0.000056374 5 7 0.000122810 -0.000274921 0.000116454 6 1 -0.000069238 0.000112559 -0.000106955 7 1 -0.000170667 -0.000487579 -0.000062801 8 1 -0.000102165 0.000766229 0.000020259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766229 RMS 0.000217838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467562 RMS 0.000163621 Search for a saddle point. Step number 10 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05222 0.00092 0.00893 0.03963 0.05832 Eigenvalues --- 0.08004 0.09511 0.15385 0.15614 0.15877 Eigenvalues --- 0.15925 0.15995 0.15998 0.27711 0.42220 Eigenvalues --- 0.45055 0.45115 0.45597 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A9 1 0.65397 -0.60788 0.32434 -0.13996 -0.12619 D8 A6 D4 A7 D1 1 -0.11949 -0.10547 -0.09352 0.08902 0.06478 RFO step: Lambda0=3.987177297D-07 Lambda=-1.54636472D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01287029 RMS(Int)= 0.00019320 Iteration 2 RMS(Cart)= 0.00015250 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91140 0.00001 0.00000 0.00001 0.00001 1.91141 R2 1.91634 -0.00002 0.00000 -0.00002 -0.00002 1.91633 R3 1.91566 -0.00001 0.00000 0.00003 0.00003 1.91569 R4 3.67854 0.00021 0.00000 0.00136 0.00136 3.67991 R5 1.94724 0.00009 0.00000 0.00018 0.00018 1.94742 R6 2.75078 0.00039 0.00000 0.00441 0.00441 2.75519 R7 1.53964 -0.00047 0.00000 -0.00100 -0.00100 1.53864 A1 1.91546 0.00000 0.00000 0.00054 0.00054 1.91601 A2 1.91951 0.00004 0.00000 -0.00041 -0.00041 1.91910 A3 1.69460 -0.00006 0.00000 -0.00152 -0.00152 1.69308 A4 1.93097 0.00001 0.00000 0.00004 0.00004 1.93101 A5 1.99284 0.00013 0.00000 0.00205 0.00205 1.99490 A6 1.99579 -0.00013 0.00000 -0.00090 -0.00090 1.99489 A7 1.59359 0.00010 0.00000 0.00224 0.00224 1.59582 A8 2.77733 0.00029 0.00000 -0.00023 -0.00023 2.77710 A9 1.58510 -0.00012 0.00000 0.00075 0.00075 1.58585 A10 1.66225 -0.00021 0.00000 -0.00448 -0.00448 1.65778 D1 3.06275 0.00006 0.00000 0.03730 0.03730 3.10005 D2 -1.54952 0.00006 0.00000 0.04523 0.04523 -1.50428 D3 1.04844 0.00004 0.00000 0.03680 0.03680 1.08524 D4 2.71936 0.00005 0.00000 0.04473 0.04473 2.76409 D5 -1.20042 0.00002 0.00000 0.03565 0.03565 -1.16476 D6 0.47050 0.00003 0.00000 0.04359 0.04359 0.51409 D7 -3.01264 0.00012 0.00000 -0.00362 -0.00362 -3.01626 D8 -1.34017 0.00016 0.00000 0.00459 0.00459 -1.33558 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.035502 0.001800 NO RMS Displacement 0.012877 0.001200 NO Predicted change in Energy=-7.610935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.017971 -0.025347 0.011180 2 1 0 0.032710 -0.014844 1.022495 3 1 0 0.967110 -0.033269 -0.345783 4 1 0 -0.494729 -0.835159 -0.318989 5 7 0 -0.914894 1.666838 -0.230362 6 1 0 -0.844250 1.589128 -1.255524 7 1 0 -1.556351 3.239842 -0.560676 8 1 0 -2.023620 2.605297 -0.355839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011477 0.000000 3 H 1.014076 1.656994 0.000000 4 H 1.013740 1.658520 1.667548 0.000000 5 N 1.947323 2.301229 2.538823 2.538578 0.000000 6 H 2.225869 2.920814 2.596309 2.622294 1.030528 7 H 3.669737 3.952788 4.138513 4.217948 1.730583 8 H 3.350087 3.604641 3.988307 3.765050 1.457986 6 7 8 6 H 0.000000 7 H 1.927372 0.000000 8 H 1.798040 0.814215 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.081925 0.004303 0.007158 2 1 0 1.244328 0.986876 -0.169652 3 1 0 1.499947 -0.550925 -0.731306 4 1 0 1.466505 -0.253136 0.909096 5 7 0 -0.863531 0.072023 -0.044626 6 1 0 -0.928579 -0.946617 0.097254 7 1 0 -2.577563 -0.017307 -0.266060 8 1 0 -2.233400 0.246828 0.422947 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3724161 10.7423221 10.5866555 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4360157288 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.22D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999924 -0.012345 0.000148 -0.000080 Ang= -1.41 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990474191 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076166 -0.000126552 -0.000088539 2 1 -0.000032959 0.000021666 -0.000009083 3 1 -0.000020750 0.000070604 0.000024110 4 1 0.000032945 -0.000014768 -0.000000024 5 7 0.000175216 -0.000203103 0.000228893 6 1 -0.000012206 0.000000225 -0.000061047 7 1 -0.000166071 -0.000379762 -0.000008199 8 1 -0.000052341 0.000631690 -0.000086111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631690 RMS 0.000176525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388982 RMS 0.000128274 Search for a saddle point. Step number 11 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05345 0.00061 0.00969 0.02988 0.05834 Eigenvalues --- 0.07762 0.08895 0.15070 0.15447 0.15836 Eigenvalues --- 0.15859 0.15992 0.15995 0.27451 0.42222 Eigenvalues --- 0.45050 0.45114 0.45596 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.68271 0.58455 -0.31432 0.15508 0.12710 A9 A7 D8 D4 D1 1 0.12197 -0.08927 0.08113 0.07842 -0.06959 RFO step: Lambda0=7.721299196D-07 Lambda=-8.76217860D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01290766 RMS(Int)= 0.00019180 Iteration 2 RMS(Cart)= 0.00015420 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91141 -0.00001 0.00000 -0.00002 -0.00002 1.91140 R2 1.91633 -0.00003 0.00000 -0.00009 -0.00009 1.91623 R3 1.91569 -0.00000 0.00000 0.00005 0.00005 1.91574 R4 3.67991 0.00006 0.00000 0.00432 0.00432 3.68423 R5 1.94742 0.00006 0.00000 0.00012 0.00012 1.94754 R6 2.75519 0.00034 0.00000 0.00219 0.00219 2.75738 R7 1.53864 -0.00039 0.00000 -0.00120 -0.00120 1.53744 A1 1.91601 0.00003 0.00000 0.00035 0.00034 1.91635 A2 1.91910 0.00001 0.00000 -0.00042 -0.00042 1.91869 A3 1.69308 -0.00005 0.00000 -0.00166 -0.00166 1.69141 A4 1.93101 0.00002 0.00000 0.00007 0.00007 1.93109 A5 1.99490 -0.00009 0.00000 -0.00058 -0.00059 1.99431 A6 1.99489 0.00008 0.00000 0.00200 0.00200 1.99689 A7 1.59582 -0.00002 0.00000 0.00001 0.00001 1.59583 A8 2.77710 0.00029 0.00000 0.00126 0.00126 2.77835 A9 1.58585 -0.00002 0.00000 0.00132 0.00132 1.58717 A10 1.65778 -0.00013 0.00000 -0.00541 -0.00541 1.65237 D1 3.10005 0.00002 0.00000 0.03520 0.03520 3.13525 D2 -1.50428 -0.00000 0.00000 0.03935 0.03935 -1.46493 D3 1.08524 0.00005 0.00000 0.03593 0.03593 1.12117 D4 2.76409 0.00003 0.00000 0.04009 0.04009 2.80418 D5 -1.16476 0.00003 0.00000 0.03449 0.03449 -1.13027 D6 0.51409 0.00001 0.00000 0.03865 0.03865 0.55274 D7 -3.01626 0.00010 0.00000 0.00283 0.00283 -3.01344 D8 -1.33558 0.00008 0.00000 0.00673 0.00673 -1.32885 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.035639 0.001800 NO RMS Displacement 0.012919 0.001200 NO Predicted change in Energy=-4.032497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020340 -0.025220 0.010690 2 1 0 0.024105 -0.018514 1.022127 3 1 0 0.973138 -0.029865 -0.336307 4 1 0 -0.487201 -0.834936 -0.327670 5 7 0 -0.912375 1.669559 -0.231671 6 1 0 -0.863110 1.579703 -1.257157 7 1 0 -1.551236 3.238597 -0.569969 8 1 0 -2.019715 2.613161 -0.343540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011467 0.000000 3 H 1.014027 1.657146 0.000000 4 H 1.013768 1.658292 1.667574 0.000000 5 N 1.949608 2.301868 2.540501 2.542142 0.000000 6 H 2.227936 2.921744 2.609689 2.614524 1.030594 7 H 3.668721 3.952877 4.136411 4.217173 1.727561 8 H 3.353857 3.601105 3.992844 3.773357 1.459144 6 7 8 6 H 0.000000 7 H 1.922933 0.000000 8 H 1.800129 0.813580 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083001 0.004035 0.006758 2 1 0 1.243150 0.992568 -0.135440 3 1 0 1.501619 -0.524203 -0.750853 4 1 0 1.468828 -0.283755 0.898969 5 7 0 -0.864740 0.072167 -0.044569 6 1 0 -0.929941 -0.946507 0.097470 7 1 0 -2.575410 -0.020613 -0.266982 8 1 0 -2.236077 0.249099 0.421510 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3831733 10.7255006 10.5701298 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4161296752 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.27D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999932 -0.011647 0.000011 -0.000078 Ang= -1.33 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990479281 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000075188 -0.000173340 -0.000085778 2 1 -0.000003989 0.000016681 -0.000006630 3 1 -0.000039465 0.000141153 -0.000021627 4 1 0.000083162 -0.000063677 0.000036731 5 7 0.000143038 0.000079919 0.000138621 6 1 -0.000017268 -0.000074164 0.000006878 7 1 0.000035779 -0.000156579 0.000059350 8 1 -0.000126068 0.000230008 -0.000127544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230008 RMS 0.000100821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248900 RMS 0.000097930 Search for a saddle point. Step number 12 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05783 0.00048 0.01021 0.02413 0.05846 Eigenvalues --- 0.07217 0.08525 0.13857 0.15395 0.15699 Eigenvalues --- 0.15826 0.15990 0.15997 0.27157 0.42227 Eigenvalues --- 0.45042 0.45113 0.45593 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 0.71961 -0.54580 0.27966 -0.17906 -0.15465 A9 D4 A7 D1 A8 1 -0.11536 -0.08738 0.07820 0.06828 0.06446 RFO step: Lambda0=2.442050624D-10 Lambda=-2.94605095D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00767505 RMS(Int)= 0.00005821 Iteration 2 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91140 -0.00001 0.00000 0.00001 0.00001 1.91141 R2 1.91623 -0.00003 0.00000 -0.00008 -0.00008 1.91616 R3 1.91574 -0.00000 0.00000 0.00008 0.00008 1.91582 R4 3.68423 0.00004 0.00000 0.00039 0.00039 3.68462 R5 1.94754 -0.00000 0.00000 -0.00002 -0.00002 1.94752 R6 2.75738 0.00012 0.00000 0.00272 0.00272 2.76010 R7 1.53744 -0.00012 0.00000 -0.00064 -0.00064 1.53680 A1 1.91635 0.00004 0.00000 0.00012 0.00011 1.91646 A2 1.91869 -0.00002 0.00000 -0.00025 -0.00025 1.91844 A3 1.69141 -0.00002 0.00000 -0.00053 -0.00053 1.69089 A4 1.93109 0.00002 0.00000 -0.00003 -0.00002 1.93106 A5 1.99431 -0.00025 0.00000 -0.00286 -0.00286 1.99145 A6 1.99689 0.00022 0.00000 0.00345 0.00345 2.00034 A7 1.59583 -0.00007 0.00000 -0.00035 -0.00035 1.59549 A8 2.77835 0.00021 0.00000 0.00135 0.00135 2.77971 A9 1.58717 0.00003 0.00000 -0.00009 -0.00009 1.58708 A10 1.65237 -0.00019 0.00000 -0.00269 -0.00269 1.64967 D1 3.13525 -0.00001 0.00000 0.02069 0.02069 -3.12725 D2 -1.46493 -0.00005 0.00000 0.01994 0.01994 -1.44499 D3 1.12117 0.00004 0.00000 0.02184 0.02184 1.14301 D4 2.80418 -0.00000 0.00000 0.02109 0.02109 2.82527 D5 -1.13027 0.00003 0.00000 0.02132 0.02132 -1.10895 D6 0.55274 -0.00001 0.00000 0.02057 0.02057 0.57331 D7 -3.01344 0.00001 0.00000 0.00048 0.00048 -3.01296 D8 -1.32885 -0.00005 0.00000 -0.00032 -0.00032 -1.32917 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.021558 0.001800 NO RMS Displacement 0.007682 0.001200 NO Predicted change in Energy=-1.472848D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020931 -0.025147 0.010391 2 1 0 0.018998 -0.020756 1.021853 3 1 0 0.975595 -0.025633 -0.331351 4 1 0 -0.481807 -0.836030 -0.332441 5 7 0 -0.910796 1.670359 -0.232341 6 1 0 -0.874517 1.572767 -1.257649 7 1 0 -1.547438 3.238701 -0.574158 8 1 0 -2.017018 2.618226 -0.337801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011473 0.000000 3 H 1.013987 1.657185 0.000000 4 H 1.013810 1.658189 1.667562 0.000000 5 N 1.949814 2.301607 2.538634 2.544806 0.000000 6 H 2.227798 2.921270 2.614542 2.610083 1.030581 7 H 3.667994 3.952852 4.132859 4.218699 1.726803 8 H 3.355875 3.599757 3.993215 3.780051 1.460582 6 7 8 6 H 0.000000 7 H 1.922321 0.000000 8 H 1.801225 0.813241 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083134 0.003945 0.006585 2 1 0 1.242378 0.995497 -0.114018 3 1 0 1.499715 -0.507124 -0.763765 4 1 0 1.471928 -0.303244 0.891054 5 7 0 -0.864820 0.072337 -0.044137 6 1 0 -0.929727 -0.946494 0.096814 7 1 0 -2.574447 -0.020878 -0.268489 8 1 0 -2.238047 0.248262 0.421264 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3974226 10.7230114 10.5678342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4125975972 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.28D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999970 -0.007774 -0.000098 -0.000042 Ang= -0.89 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990481721 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000126681 -0.000162316 -0.000056874 2 1 0.000010073 0.000010852 -0.000009780 3 1 -0.000043414 0.000161617 -0.000038267 4 1 0.000084122 -0.000067221 0.000044106 5 7 0.000187439 0.000041416 0.000142378 6 1 -0.000023232 -0.000043640 -0.000003862 7 1 0.000049187 -0.000116713 0.000059843 8 1 -0.000137493 0.000176006 -0.000137544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187439 RMS 0.000099364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289471 RMS 0.000096018 Search for a saddle point. Step number 13 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05795 0.00033 0.01005 0.02395 0.05848 Eigenvalues --- 0.06838 0.08376 0.12771 0.15365 0.15507 Eigenvalues --- 0.15814 0.15989 0.16002 0.27072 0.42233 Eigenvalues --- 0.45037 0.45111 0.45591 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.73403 0.53018 -0.24981 0.18948 0.15715 A9 D4 A8 D1 A7 1 0.11348 0.09540 -0.08053 -0.07515 -0.06788 RFO step: Lambda0=5.988691910D-09 Lambda=-5.74199655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01679180 RMS(Int)= 0.00026537 Iteration 2 RMS(Cart)= 0.00023770 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91141 -0.00001 0.00000 0.00001 0.00001 1.91142 R2 1.91616 -0.00003 0.00000 -0.00018 -0.00018 1.91598 R3 1.91582 -0.00000 0.00000 0.00021 0.00021 1.91603 R4 3.68462 0.00001 0.00000 0.00030 0.00030 3.68491 R5 1.94752 0.00001 0.00000 0.00001 0.00001 1.94752 R6 2.76010 0.00011 0.00000 0.00531 0.00531 2.76541 R7 1.53680 -0.00008 0.00000 -0.00094 -0.00094 1.53586 A1 1.91646 0.00004 0.00000 0.00019 0.00018 1.91664 A2 1.91844 -0.00002 0.00000 -0.00043 -0.00044 1.91800 A3 1.69089 -0.00000 0.00000 -0.00062 -0.00063 1.69025 A4 1.93106 0.00003 0.00000 -0.00008 -0.00007 1.93100 A5 1.99145 -0.00029 0.00000 -0.00898 -0.00897 1.98248 A6 2.00034 0.00024 0.00000 0.00979 0.00979 2.01013 A7 1.59549 -0.00003 0.00000 -0.00031 -0.00030 1.59518 A8 2.77971 0.00017 0.00000 0.00294 0.00294 2.78264 A9 1.58708 0.00000 0.00000 -0.00084 -0.00084 1.58624 A10 1.64967 -0.00017 0.00000 -0.00627 -0.00627 1.64340 D1 -3.12725 -0.00002 0.00000 0.04412 0.04412 -3.08313 D2 -1.44499 -0.00006 0.00000 0.04184 0.04185 -1.40315 D3 1.14301 0.00003 0.00000 0.04734 0.04733 1.19034 D4 2.82527 -0.00001 0.00000 0.04506 0.04505 2.87033 D5 -1.10895 0.00003 0.00000 0.04673 0.04674 -1.06221 D6 0.57331 -0.00001 0.00000 0.04446 0.04447 0.61778 D7 -3.01296 -0.00000 0.00000 -0.00118 -0.00118 -3.01413 D8 -1.32917 -0.00005 0.00000 -0.00337 -0.00337 -1.33254 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.047593 0.001800 NO RMS Displacement 0.016827 0.001200 NO Predicted change in Energy=-2.903816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021395 -0.025207 0.009814 2 1 0 0.007930 -0.025705 1.021204 3 1 0 0.979685 -0.014385 -0.321153 4 1 0 -0.469069 -0.839825 -0.342152 5 7 0 -0.907579 1.671818 -0.234123 6 1 0 -0.899702 1.557777 -1.258350 7 1 0 -1.538130 3.238920 -0.582282 8 1 0 -2.010581 2.629093 -0.326455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011479 0.000000 3 H 1.013892 1.657214 0.000000 4 H 1.013922 1.658028 1.667538 0.000000 5 N 1.949972 2.301214 2.532315 2.551923 0.000000 6 H 2.227667 2.920201 2.623381 2.602568 1.030586 7 H 3.665682 3.952119 4.122084 4.223353 1.724708 8 H 3.359659 3.597016 3.991202 3.796037 1.463391 6 7 8 6 H 0.000000 7 H 1.921171 0.000000 8 H 1.802830 0.812741 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083256 0.003834 0.006300 2 1 0 1.240945 1.000203 -0.067673 3 1 0 1.492804 -0.469129 -0.791543 4 1 0 1.480762 -0.345091 0.871331 5 7 0 -0.864882 0.072590 -0.042893 6 1 0 -0.929497 -0.946636 0.095346 7 1 0 -2.571730 -0.019995 -0.272491 8 1 0 -2.241905 0.245680 0.421179 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4180041 10.7206526 10.5659322 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4086247509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.30D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999854 -0.017084 -0.000327 -0.000063 Ang= -1.96 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990485375 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000136320 -0.000162885 -0.000025273 2 1 0.000030160 0.000002447 -0.000009772 3 1 -0.000051567 0.000163116 -0.000057548 4 1 0.000068435 -0.000052781 0.000048038 5 7 0.000174456 0.000015592 0.000150575 6 1 -0.000012615 0.000003997 -0.000009367 7 1 0.000060068 -0.000075010 0.000038114 8 1 -0.000132616 0.000105525 -0.000134767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174456 RMS 0.000091357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297703 RMS 0.000087429 Search for a saddle point. Step number 14 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05450 0.00033 0.00915 0.02367 0.05823 Eigenvalues --- 0.06387 0.08202 0.12076 0.14649 0.15395 Eigenvalues --- 0.15823 0.15984 0.16007 0.27055 0.42237 Eigenvalues --- 0.45035 0.45109 0.45590 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.75344 0.52413 -0.20145 0.19344 0.12977 A9 A8 D4 D1 D5 1 0.11356 -0.10426 0.09884 -0.06905 -0.06555 RFO step: Lambda0=2.057601838D-08 Lambda=-1.99013548D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00661457 RMS(Int)= 0.00003932 Iteration 2 RMS(Cart)= 0.00003506 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91142 -0.00001 0.00000 -0.00002 -0.00002 1.91140 R2 1.91598 -0.00003 0.00000 -0.00014 -0.00014 1.91584 R3 1.91603 -0.00001 0.00000 0.00005 0.00005 1.91609 R4 3.68491 -0.00000 0.00000 0.00101 0.00101 3.68592 R5 1.94752 0.00001 0.00000 0.00003 0.00003 1.94755 R6 2.76541 0.00008 0.00000 0.00224 0.00224 2.76765 R7 1.53586 -0.00003 0.00000 -0.00040 -0.00040 1.53545 A1 1.91664 0.00004 0.00000 0.00026 0.00025 1.91689 A2 1.91800 -0.00002 0.00000 0.00010 0.00010 1.91809 A3 1.69025 0.00003 0.00000 0.00010 0.00009 1.69035 A4 1.93100 0.00005 0.00000 0.00014 0.00014 1.93114 A5 1.98248 -0.00030 0.00000 -0.00544 -0.00544 1.97704 A6 2.01013 0.00021 0.00000 0.00486 0.00486 2.01499 A7 1.59518 0.00000 0.00000 -0.00011 -0.00011 1.59507 A8 2.78264 0.00012 0.00000 0.00201 0.00201 2.78465 A9 1.58624 -0.00003 0.00000 -0.00044 -0.00044 1.58579 A10 1.64340 -0.00015 0.00000 -0.00356 -0.00356 1.63985 D1 -3.08313 -0.00004 0.00000 0.01520 0.01520 -3.06793 D2 -1.40315 -0.00007 0.00000 0.01426 0.01426 -1.38889 D3 1.19034 -0.00000 0.00000 0.01669 0.01669 1.20703 D4 2.87033 -0.00003 0.00000 0.01575 0.01575 2.88607 D5 -1.06221 0.00002 0.00000 0.01713 0.01713 -1.04508 D6 0.61778 -0.00000 0.00000 0.01619 0.01619 0.63397 D7 -3.01413 -0.00001 0.00000 -0.00044 -0.00044 -3.01458 D8 -1.33254 -0.00003 0.00000 -0.00133 -0.00133 -1.33387 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.018123 0.001800 NO RMS Displacement 0.006624 0.001200 NO Predicted change in Energy=-9.847235D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.021193 -0.025696 0.009787 2 1 0 0.004075 -0.028040 1.021107 3 1 0 0.980440 -0.008588 -0.317903 4 1 0 -0.463452 -0.842403 -0.345465 5 7 0 -0.907204 1.672183 -0.234658 6 1 0 -0.909293 1.552406 -1.258272 7 1 0 -1.533521 3.238768 -0.585268 8 1 0 -2.008290 2.633857 -0.322825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011467 0.000000 3 H 1.013819 1.657291 0.000000 4 H 1.013950 1.658097 1.667582 0.000000 5 N 1.950505 2.301768 2.528858 2.555844 0.000000 6 H 2.228045 2.920209 2.625278 2.601365 1.030601 7 H 3.664417 3.951794 4.115435 4.225932 1.723191 8 H 3.361942 3.597425 3.989367 3.804132 1.464575 6 7 8 6 H 0.000000 7 H 1.920003 0.000000 8 H 1.803439 0.812526 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083545 0.003809 0.006198 2 1 0 1.241039 1.001263 -0.051654 3 1 0 1.488252 -0.455706 -0.801817 4 1 0 1.485609 -0.359935 0.863011 5 7 0 -0.865144 0.072803 -0.041994 6 1 0 -0.929667 -0.946573 0.095291 7 1 0 -2.569992 -0.019938 -0.274971 8 1 0 -2.244045 0.244606 0.420711 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4194496 10.7167569 10.5621961 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4037353072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.31D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.006043 -0.000194 -0.000001 Ang= -0.69 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990486945 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000122854 -0.000126870 -0.000047484 2 1 0.000036535 -0.000003131 -0.000008375 3 1 -0.000039964 0.000126737 -0.000044809 4 1 0.000054721 -0.000050189 0.000048105 5 7 0.000120970 0.000083831 0.000146033 6 1 -0.000010709 -0.000005189 -0.000002258 7 1 0.000099274 -0.000045766 0.000030548 8 1 -0.000137973 0.000020578 -0.000121760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146033 RMS 0.000079754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236218 RMS 0.000073676 Search for a saddle point. Step number 15 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05193 0.00048 0.00940 0.02128 0.05794 Eigenvalues --- 0.06296 0.08121 0.11793 0.13807 0.15391 Eigenvalues --- 0.15835 0.15977 0.16012 0.27050 0.42241 Eigenvalues --- 0.45034 0.45108 0.45590 Eigenvectors required to have negative eigenvalues: R6 R4 R7 A10 A8 1 -0.76053 0.51875 0.19766 -0.18366 -0.11760 A9 D4 A6 D2 D6 1 0.11717 0.10835 0.10699 0.07293 0.06899 RFO step: Lambda0=4.999366466D-09 Lambda=-2.49869752D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00924093 RMS(Int)= 0.00007279 Iteration 2 RMS(Cart)= 0.00006525 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91140 -0.00001 0.00000 -0.00004 -0.00004 1.91136 R2 1.91584 -0.00002 0.00000 -0.00020 -0.00020 1.91564 R3 1.91609 -0.00000 0.00000 0.00009 0.00009 1.91617 R4 3.68592 0.00001 0.00000 0.00030 0.00030 3.68622 R5 1.94755 0.00000 0.00000 0.00002 0.00002 1.94757 R6 2.76765 0.00002 0.00000 0.00426 0.00426 2.77190 R7 1.53545 0.00001 0.00000 -0.00056 -0.00056 1.53489 A1 1.91689 0.00002 0.00000 0.00025 0.00024 1.91713 A2 1.91809 -0.00003 0.00000 0.00013 0.00012 1.91821 A3 1.69035 0.00003 0.00000 0.00053 0.00052 1.69087 A4 1.93114 0.00003 0.00000 0.00027 0.00028 1.93142 A5 1.97704 -0.00024 0.00000 -0.00837 -0.00837 1.96867 A6 2.01499 0.00017 0.00000 0.00723 0.00723 2.02222 A7 1.59507 -0.00000 0.00000 -0.00032 -0.00032 1.59475 A8 2.78465 0.00009 0.00000 0.00319 0.00319 2.78784 A9 1.58579 -0.00002 0.00000 -0.00128 -0.00127 1.58452 A10 1.63985 -0.00017 0.00000 -0.00553 -0.00553 1.63432 D1 -3.06793 -0.00004 0.00000 0.02052 0.02052 -3.04741 D2 -1.38889 -0.00006 0.00000 0.01698 0.01698 -1.37190 D3 1.20703 -0.00000 0.00000 0.02276 0.02275 1.22978 D4 2.88607 -0.00003 0.00000 0.01922 0.01921 2.90528 D5 -1.04508 0.00002 0.00000 0.02362 0.02363 -1.02145 D6 0.63397 -0.00001 0.00000 0.02008 0.02009 0.65406 D7 -3.01458 -0.00001 0.00000 -0.00036 -0.00036 -3.01494 D8 -1.33387 -0.00004 0.00000 -0.00375 -0.00375 -1.33761 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.024989 0.001800 NO RMS Displacement 0.009258 0.001200 NO Predicted change in Energy=-1.246800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020621 -0.026297 0.009749 2 1 0 -0.000964 -0.031444 1.020952 3 1 0 0.980941 0.000310 -0.313805 4 1 0 -0.455523 -0.846128 -0.349903 5 7 0 -0.906767 1.672256 -0.235122 6 1 0 -0.922516 1.544593 -1.257673 7 1 0 -1.526519 3.238562 -0.588886 8 1 0 -2.005324 2.640634 -0.318809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011446 0.000000 3 H 1.013711 1.657323 0.000000 4 H 1.013995 1.658185 1.667690 0.000000 5 N 1.950665 2.302345 2.522902 2.561065 0.000000 6 H 2.227906 2.919809 2.626565 2.599554 1.030610 7 H 3.662146 3.951182 4.104790 4.229520 1.721208 8 H 3.365252 3.598947 3.986115 3.815804 1.466829 6 7 8 6 H 0.000000 7 H 1.918757 0.000000 8 H 1.804229 0.812228 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083685 0.003758 0.006073 2 1 0 1.241395 1.002206 -0.029306 3 1 0 1.480782 -0.436682 -0.816081 4 1 0 1.492544 -0.380626 0.850625 5 7 0 -0.865185 0.073235 -0.040543 6 1 0 -0.929482 -0.946430 0.094760 7 1 0 -2.567271 -0.019323 -0.279067 8 1 0 -2.247467 0.241906 0.420361 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4238102 10.7153852 10.5611259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4014342992 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.33D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999963 -0.008649 -0.000292 0.000001 Ang= -0.99 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990488490 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000088694 -0.000064144 -0.000058320 2 1 0.000038023 -0.000009832 0.000002390 3 1 -0.000020616 0.000061735 -0.000033401 4 1 0.000034004 -0.000039615 0.000039331 5 7 0.000069374 0.000100876 0.000134980 6 1 -0.000005876 0.000004360 -0.000001445 7 1 0.000097504 -0.000040199 0.000020466 8 1 -0.000123718 -0.000013181 -0.000104001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134980 RMS 0.000063789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157096 RMS 0.000051268 Search for a saddle point. Step number 16 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04974 0.00062 0.00961 0.02068 0.05727 Eigenvalues --- 0.06031 0.07975 0.11479 0.12854 0.15395 Eigenvalues --- 0.15837 0.15963 0.16018 0.27060 0.42246 Eigenvalues --- 0.45033 0.45106 0.45589 Eigenvectors required to have negative eigenvalues: R6 R4 R7 A10 A8 1 -0.76360 0.51676 0.19591 -0.16782 -0.12625 A9 D4 D2 A6 D6 1 0.11951 0.11871 0.08889 0.08853 0.07910 RFO step: Lambda0=2.811620054D-08 Lambda=-7.66929674D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249777 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91136 0.00000 0.00000 -0.00000 -0.00000 1.91135 R2 1.91564 -0.00001 0.00000 -0.00006 -0.00006 1.91557 R3 1.91617 0.00000 0.00000 0.00002 0.00002 1.91620 R4 3.68622 0.00002 0.00000 0.00010 0.00010 3.68633 R5 1.94757 0.00000 0.00000 0.00001 0.00001 1.94758 R6 2.77190 -0.00001 0.00000 0.00173 0.00173 2.77364 R7 1.53489 0.00002 0.00000 -0.00021 -0.00021 1.53467 A1 1.91713 0.00000 0.00000 0.00003 0.00003 1.91716 A2 1.91821 -0.00003 0.00000 0.00006 0.00005 1.91827 A3 1.69087 0.00004 0.00000 0.00039 0.00039 1.69126 A4 1.93142 0.00001 0.00000 0.00007 0.00007 1.93148 A5 1.96867 -0.00013 0.00000 -0.00279 -0.00279 1.96588 A6 2.02222 0.00011 0.00000 0.00228 0.00228 2.02450 A7 1.59475 0.00001 0.00000 -0.00018 -0.00018 1.59457 A8 2.78784 0.00005 0.00000 0.00129 0.00129 2.78913 A9 1.58452 -0.00002 0.00000 -0.00066 -0.00066 1.58386 A10 1.63432 -0.00016 0.00000 -0.00245 -0.00245 1.63186 D1 -3.04741 -0.00003 0.00000 0.00428 0.00428 -3.04313 D2 -1.37190 -0.00005 0.00000 0.00227 0.00227 -1.36964 D3 1.22978 -0.00001 0.00000 0.00496 0.00496 1.23474 D4 2.90528 -0.00003 0.00000 0.00295 0.00295 2.90823 D5 -1.02145 0.00001 0.00000 0.00543 0.00543 -1.01602 D6 0.65406 -0.00002 0.00000 0.00341 0.00341 0.65747 D7 -3.01494 -0.00001 0.00000 0.00004 0.00004 -3.01490 D8 -1.33761 -0.00003 0.00000 -0.00190 -0.00190 -1.33951 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006155 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-3.694011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020289 -0.026531 0.009801 2 1 0 -0.001917 -0.032475 1.020984 3 1 0 0.980687 0.003182 -0.313148 4 1 0 -0.453288 -0.847446 -0.350804 5 7 0 -0.907058 1.672109 -0.235061 6 1 0 -0.925773 1.542669 -1.257343 7 1 0 -1.524034 3.238339 -0.589408 8 1 0 -2.004959 2.642639 -0.318516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011445 0.000000 3 H 1.013679 1.657314 0.000000 4 H 1.014008 1.658227 1.667714 0.000000 5 N 1.950720 2.302724 2.520913 2.562706 0.000000 6 H 2.227796 2.919823 2.626046 2.599558 1.030615 7 H 3.661060 3.950751 4.100755 4.230493 1.720261 8 H 3.366584 3.600371 3.985078 3.819610 1.467746 6 7 8 6 H 0.000000 7 H 1.918164 0.000000 8 H 1.804431 0.812114 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083720 0.003739 0.006039 2 1 0 1.241813 1.002292 -0.024253 3 1 0 1.478113 -0.432319 -0.819705 4 1 0 1.494791 -0.385572 0.847271 5 7 0 -0.865211 0.073453 -0.039944 6 1 0 -0.929389 -0.946333 0.094540 7 1 0 -2.566014 -0.019013 -0.280810 8 1 0 -2.248872 0.240604 0.420295 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4241550 10.7150443 10.5609220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.4007617193 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.33D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002115 -0.000094 0.000007 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990489103 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000060484 -0.000048658 -0.000061290 2 1 0.000033889 -0.000008476 0.000001756 3 1 -0.000012716 0.000033801 -0.000025434 4 1 0.000023696 -0.000033735 0.000034845 5 7 0.000039728 0.000116134 0.000127779 6 1 -0.000004098 0.000004776 -0.000000966 7 1 0.000099351 -0.000037373 0.000014537 8 1 -0.000119365 -0.000026469 -0.000091226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127779 RMS 0.000058471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156118 RMS 0.000043638 Search for a saddle point. Step number 17 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.00173 0.00961 0.02002 0.05415 Eigenvalues --- 0.05884 0.07766 0.10764 0.12387 0.15396 Eigenvalues --- 0.15827 0.15935 0.16004 0.27053 0.42251 Eigenvalues --- 0.45033 0.45105 0.45589 Eigenvectors required to have negative eigenvalues: R6 R4 R7 A10 D4 1 0.75150 -0.51543 -0.19414 0.18626 -0.14692 A8 A9 D2 D6 A6 1 0.11734 -0.11462 -0.11126 -0.11040 -0.10678 RFO step: Lambda0=7.421112047D-08 Lambda=-1.27314658D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00476341 RMS(Int)= 0.00001651 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91135 0.00000 0.00000 -0.00001 -0.00001 1.91134 R2 1.91557 -0.00000 0.00000 -0.00011 -0.00011 1.91546 R3 1.91620 0.00000 0.00000 0.00005 0.00005 1.91625 R4 3.68633 0.00004 0.00000 -0.00015 -0.00015 3.68617 R5 1.94758 0.00000 0.00000 0.00001 0.00001 1.94759 R6 2.77364 -0.00002 0.00000 0.00463 0.00463 2.77827 R7 1.53467 0.00003 0.00000 -0.00064 -0.00064 1.53403 A1 1.91716 -0.00000 0.00000 0.00001 0.00001 1.91717 A2 1.91827 -0.00002 0.00000 0.00006 0.00006 1.91832 A3 1.69126 0.00003 0.00000 0.00082 0.00081 1.69207 A4 1.93148 -0.00000 0.00000 0.00014 0.00014 1.93162 A5 1.96588 -0.00008 0.00000 -0.00512 -0.00512 1.96076 A6 2.02450 0.00008 0.00000 0.00415 0.00415 2.02865 A7 1.59457 0.00001 0.00000 -0.00044 -0.00043 1.59415 A8 2.78913 0.00003 0.00000 0.00283 0.00283 2.79196 A9 1.58386 -0.00002 0.00000 -0.00167 -0.00166 1.58220 A10 1.63186 -0.00016 0.00000 -0.00545 -0.00545 1.62641 D1 -3.04313 -0.00002 0.00000 0.00772 0.00772 -3.03540 D2 -1.36964 -0.00004 0.00000 0.00253 0.00252 -1.36711 D3 1.23474 -0.00001 0.00000 0.00897 0.00897 1.24370 D4 2.90823 -0.00003 0.00000 0.00377 0.00377 2.91200 D5 -1.01602 -0.00000 0.00000 0.00984 0.00985 -1.00617 D6 0.65747 -0.00002 0.00000 0.00465 0.00465 0.66212 D7 -3.01490 -0.00001 0.00000 0.00073 0.00073 -3.01417 D8 -1.33951 -0.00003 0.00000 -0.00427 -0.00427 -1.34378 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.011435 0.001800 NO RMS Displacement 0.004764 0.001200 NO Predicted change in Energy=-5.994727D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019700 -0.026940 0.009882 2 1 0 -0.003462 -0.034510 1.021028 3 1 0 0.980175 0.008608 -0.312062 4 1 0 -0.449114 -0.849849 -0.352472 5 7 0 -0.907721 1.671608 -0.234699 6 1 0 -0.931825 1.538952 -1.256464 7 1 0 -1.519068 3.237817 -0.590188 8 1 0 -2.004737 2.646801 -0.318521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011439 0.000000 3 H 1.013619 1.657265 0.000000 4 H 1.014035 1.658277 1.667768 0.000000 5 N 1.950639 2.303339 2.517082 2.565528 0.000000 6 H 2.227342 2.919694 2.624803 2.599343 1.030623 7 H 3.658761 3.949836 4.092842 4.232060 1.718467 8 H 3.369731 3.604015 3.983692 3.827229 1.470195 6 7 8 6 H 0.000000 7 H 1.917008 0.000000 8 H 1.805051 0.811775 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083725 0.003671 0.005959 2 1 0 1.242704 1.002324 -0.014712 3 1 0 1.473054 -0.424055 -0.826446 4 1 0 1.498849 -0.394908 0.840868 5 7 0 -0.865135 0.073987 -0.038708 6 1 0 -0.929061 -0.946076 0.093840 7 1 0 -2.563419 -0.018375 -0.284534 8 1 0 -2.252260 0.237487 0.420230 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4281458 10.7151139 10.5613305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3999320697 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.34D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.004077 -0.000161 0.000010 Ang= -0.47 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990489813 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000017874 0.000001203 -0.000058145 2 1 0.000024004 -0.000004657 0.000006894 3 1 0.000001938 -0.000017353 -0.000015790 4 1 0.000003652 -0.000020108 0.000022431 5 7 0.000014019 0.000085373 0.000107860 6 1 -0.000000176 0.000011076 -0.000001303 7 1 0.000083873 -0.000027907 0.000006034 8 1 -0.000109436 -0.000027628 -0.000067982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109436 RMS 0.000045770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127549 RMS 0.000030359 Search for a saddle point. Step number 18 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05034 0.00195 0.00922 0.01810 0.04650 Eigenvalues --- 0.05836 0.07505 0.09897 0.12216 0.15399 Eigenvalues --- 0.15805 0.15892 0.15993 0.27036 0.42256 Eigenvalues --- 0.45031 0.45104 0.45588 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 D4 1 0.74733 -0.51298 0.21663 -0.19676 -0.13581 A6 A8 A9 D6 D2 1 -0.13174 0.10806 -0.10688 -0.10235 -0.09195 RFO step: Lambda0=5.901095284D-08 Lambda=-3.66568375D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097942 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91134 0.00001 0.00000 0.00001 0.00001 1.91135 R2 1.91546 0.00001 0.00000 -0.00001 -0.00001 1.91546 R3 1.91625 0.00001 0.00000 0.00002 0.00002 1.91627 R4 3.68617 0.00004 0.00000 -0.00010 -0.00010 3.68607 R5 1.94759 -0.00000 0.00000 0.00000 0.00000 1.94760 R6 2.77827 -0.00001 0.00000 0.00153 0.00153 2.77979 R7 1.53403 0.00003 0.00000 -0.00016 -0.00016 1.53387 A1 1.91717 -0.00001 0.00000 -0.00006 -0.00006 1.91710 A2 1.91832 -0.00002 0.00000 -0.00003 -0.00003 1.91829 A3 1.69207 0.00002 0.00000 0.00022 0.00022 1.69229 A4 1.93162 -0.00002 0.00000 -0.00005 -0.00005 1.93158 A5 1.96076 0.00001 0.00000 -0.00085 -0.00085 1.95991 A6 2.02865 0.00002 0.00000 0.00079 0.00079 2.02944 A7 1.59415 0.00001 0.00000 -0.00016 -0.00016 1.59399 A8 2.79196 0.00000 0.00000 0.00073 0.00073 2.79268 A9 1.58220 -0.00002 0.00000 -0.00064 -0.00064 1.58156 A10 1.62641 -0.00013 0.00000 -0.00191 -0.00191 1.62450 D1 -3.03540 -0.00001 0.00000 0.00090 0.00090 -3.03451 D2 -1.36711 -0.00003 0.00000 -0.00121 -0.00121 -1.36833 D3 1.24370 -0.00001 0.00000 0.00113 0.00113 1.24484 D4 2.91200 -0.00002 0.00000 -0.00098 -0.00098 2.91102 D5 -1.00617 -0.00001 0.00000 0.00129 0.00129 -1.00488 D6 0.66212 -0.00003 0.00000 -0.00082 -0.00082 0.66130 D7 -3.01417 -0.00000 0.00000 0.00038 0.00038 -3.01379 D8 -1.34378 -0.00002 0.00000 -0.00165 -0.00165 -1.34543 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002464 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-1.537784D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019568 -0.026978 0.009889 2 1 0 -0.003510 -0.034875 1.021040 3 1 0 0.980001 0.009619 -0.312053 4 1 0 -0.448369 -0.850318 -0.352649 5 7 0 -0.908029 1.671439 -0.234489 6 1 0 -0.932827 1.538338 -1.256182 7 1 0 -1.517764 3.237560 -0.589974 8 1 0 -2.005121 2.647700 -0.319079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011445 0.000000 3 H 1.013616 1.657229 0.000000 4 H 1.014045 1.658273 1.667747 0.000000 5 N 1.950584 2.303479 2.516410 2.566030 0.000000 6 H 2.227152 2.919652 2.624362 2.599375 1.030625 7 H 3.657928 3.949324 4.090926 4.232101 1.717813 8 H 3.370681 3.605354 3.983776 3.828934 1.471004 6 7 8 6 H 0.000000 7 H 1.916596 0.000000 8 H 1.805176 0.811687 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083695 0.003641 0.005936 2 1 0 1.242965 1.002284 -0.013163 3 1 0 1.472106 -0.422706 -0.827600 4 1 0 1.499615 -0.396500 0.839714 5 7 0 -0.865110 0.074168 -0.038384 6 1 0 -0.928951 -0.945992 0.093472 7 1 0 -2.562526 -0.018077 -0.285665 8 1 0 -2.253307 0.236325 0.420380 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4292891 10.7153597 10.5617276 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3998771163 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.34D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000768 -0.000022 0.000000 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990490087 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000003517 -0.000001565 -0.000051334 2 1 0.000019246 -0.000001900 0.000004588 3 1 0.000002321 -0.000024858 -0.000013824 4 1 -0.000003171 -0.000013113 0.000020078 5 7 -0.000000735 0.000080285 0.000096215 6 1 0.000003746 0.000012765 -0.000001010 7 1 0.000075375 -0.000030551 0.000004857 8 1 -0.000100299 -0.000021064 -0.000059570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100299 RMS 0.000041340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119736 RMS 0.000028493 Search for a saddle point. Step number 19 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05148 0.00323 0.00579 0.01331 0.03454 Eigenvalues --- 0.05807 0.07458 0.09540 0.12066 0.15381 Eigenvalues --- 0.15684 0.15863 0.15967 0.27014 0.42260 Eigenvalues --- 0.45029 0.45103 0.45587 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 0.69423 -0.51673 0.32097 -0.19505 -0.19267 D3 A5 D5 D4 A7 1 -0.11427 0.09200 -0.09088 -0.08635 0.08366 RFO step: Lambda0=8.352189722D-08 Lambda=-1.37315579D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367145 RMS(Int)= 0.00002786 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91135 0.00000 0.00000 0.00003 0.00003 1.91138 R2 1.91546 0.00001 0.00000 -0.00002 -0.00002 1.91544 R3 1.91627 0.00000 0.00000 0.00006 0.00006 1.91633 R4 3.68607 0.00004 0.00000 0.00019 0.00019 3.68626 R5 1.94760 -0.00000 0.00000 0.00001 0.00001 1.94761 R6 2.77979 -0.00001 0.00000 0.00643 0.00643 2.78622 R7 1.53387 0.00002 0.00000 -0.00078 -0.00078 1.53309 A1 1.91710 -0.00001 0.00000 -0.00021 -0.00021 1.91690 A2 1.91829 -0.00001 0.00000 -0.00013 -0.00013 1.91817 A3 1.69229 0.00001 0.00000 0.00069 0.00069 1.69298 A4 1.93158 -0.00002 0.00000 -0.00017 -0.00017 1.93141 A5 1.95991 0.00002 0.00000 -0.00246 -0.00246 1.95745 A6 2.02944 0.00001 0.00000 0.00233 0.00233 2.03177 A7 1.59399 0.00001 0.00000 -0.00085 -0.00083 1.59315 A8 2.79268 0.00000 0.00000 0.00295 0.00295 2.79564 A9 1.58156 -0.00001 0.00000 -0.00272 -0.00271 1.57885 A10 1.62450 -0.00012 0.00000 -0.00828 -0.00828 1.61622 D1 -3.03451 -0.00001 0.00000 0.00247 0.00247 -3.03204 D2 -1.36833 -0.00002 0.00000 -0.00703 -0.00703 -1.37536 D3 1.24484 -0.00001 0.00000 0.00315 0.00315 1.24799 D4 2.91102 -0.00002 0.00000 -0.00635 -0.00635 2.90467 D5 -1.00488 -0.00001 0.00000 0.00362 0.00363 -1.00125 D6 0.66130 -0.00002 0.00000 -0.00587 -0.00587 0.65543 D7 -3.01379 -0.00000 0.00000 0.00229 0.00229 -3.01150 D8 -1.34543 -0.00001 0.00000 -0.00690 -0.00690 -1.35233 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.009575 0.001800 NO RMS Displacement 0.003681 0.001200 NO Predicted change in Energy=-6.448295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019289 -0.027130 0.009910 2 1 0 -0.003282 -0.036172 1.021077 3 1 0 0.979505 0.012832 -0.312245 4 1 0 -0.445907 -0.851824 -0.353165 5 7 0 -0.909506 1.670894 -0.233453 6 1 0 -0.936211 1.536359 -1.254915 7 1 0 -1.512697 3.236317 -0.588809 8 1 0 -2.007243 2.651210 -0.321895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011460 0.000000 3 H 1.013605 1.657112 0.000000 4 H 1.014076 1.658237 1.667664 0.000000 5 N 1.950685 2.304162 2.514705 2.567754 0.000000 6 H 2.226491 2.919478 2.622924 2.599417 1.030629 7 H 3.654523 3.947057 4.083922 4.231604 1.714838 8 H 3.374972 3.611296 3.985197 3.835361 1.474405 6 7 8 6 H 0.000000 7 H 1.914652 0.000000 8 H 1.805693 0.811277 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083719 0.003490 0.005817 2 1 0 1.244043 1.002068 -0.007894 3 1 0 1.469256 -0.418187 -0.831407 4 1 0 1.502057 -0.401949 0.835856 5 7 0 -0.865182 0.074990 -0.037107 6 1 0 -0.928526 -0.945588 0.091751 7 1 0 -2.558729 -0.016959 -0.290320 8 1 0 -2.257859 0.231258 0.421042 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4331434 10.7139932 10.5611075 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3970564022 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002739 -0.000043 -0.000008 Ang= -0.31 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990490917 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000070849 -0.000013758 -0.000025524 2 1 0.000004474 0.000007469 0.000001533 3 1 0.000002851 -0.000047463 -0.000006903 4 1 -0.000024319 0.000008479 0.000013017 5 7 -0.000066252 0.000087437 0.000034893 6 1 0.000020492 0.000018586 -0.000002580 7 1 0.000071724 -0.000029321 -0.000002630 8 1 -0.000079819 -0.000031429 -0.000011806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087437 RMS 0.000039058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113278 RMS 0.000033622 Search for a saddle point. Step number 20 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06341 0.00203 0.00342 0.01175 0.03217 Eigenvalues --- 0.05780 0.07544 0.09411 0.11796 0.15241 Eigenvalues --- 0.15496 0.15850 0.15955 0.27012 0.42267 Eigenvalues --- 0.45025 0.45101 0.45586 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 0.66704 -0.52574 0.40447 -0.19744 -0.18693 D8 A7 A5 A9 D3 1 0.09272 0.07602 0.07197 -0.06702 -0.06468 RFO step: Lambda0=1.287955190D-07 Lambda=-9.56491098D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197740 RMS(Int)= 0.00001142 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91138 0.00000 0.00000 0.00001 0.00001 1.91140 R2 1.91544 0.00000 0.00000 0.00002 0.00002 1.91546 R3 1.91633 -0.00000 0.00000 -0.00000 -0.00000 1.91633 R4 3.68626 0.00006 0.00000 -0.00022 -0.00022 3.68604 R5 1.94761 -0.00000 0.00000 -0.00000 -0.00000 1.94761 R6 2.78622 -0.00003 0.00000 0.00342 0.00342 2.78964 R7 1.53309 0.00002 0.00000 -0.00044 -0.00044 1.53265 A1 1.91690 -0.00001 0.00000 -0.00012 -0.00012 1.91678 A2 1.91817 0.00000 0.00000 -0.00004 -0.00004 1.91813 A3 1.69298 -0.00001 0.00000 0.00015 0.00015 1.69313 A4 1.93141 -0.00001 0.00000 -0.00009 -0.00009 1.93132 A5 1.95745 0.00007 0.00000 0.00065 0.00065 1.95809 A6 2.03177 -0.00004 0.00000 -0.00053 -0.00053 2.03124 A7 1.59315 0.00001 0.00000 -0.00054 -0.00054 1.59262 A8 2.79564 -0.00002 0.00000 0.00105 0.00106 2.79669 A9 1.57885 -0.00000 0.00000 -0.00165 -0.00165 1.57720 A10 1.61622 -0.00011 0.00000 -0.00386 -0.00386 1.61236 D1 -3.03204 -0.00001 0.00000 -0.00323 -0.00323 -3.03527 D2 -1.37536 -0.00000 0.00000 -0.00934 -0.00934 -1.38470 D3 1.24799 -0.00002 0.00000 -0.00338 -0.00338 1.24461 D4 2.90467 -0.00001 0.00000 -0.00949 -0.00949 2.89518 D5 -1.00125 -0.00003 0.00000 -0.00338 -0.00338 -1.00463 D6 0.65543 -0.00002 0.00000 -0.00949 -0.00949 0.64594 D7 -3.01150 -0.00001 0.00000 0.00173 0.00173 -3.00977 D8 -1.35233 0.00000 0.00000 -0.00420 -0.00420 -1.35652 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005650 0.001800 NO RMS Displacement 0.001980 0.001200 NO Predicted change in Energy=-4.138496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019324 -0.027042 0.009920 2 1 0 -0.001931 -0.036031 1.021123 3 1 0 0.979181 0.012586 -0.313381 4 1 0 -0.446453 -0.851708 -0.352472 5 7 0 -0.910412 1.670454 -0.232617 6 1 0 -0.935129 1.536789 -1.254243 7 1 0 -1.511247 3.235683 -0.586941 8 1 0 -2.009385 2.651754 -0.324885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011467 0.000000 3 H 1.013617 1.657059 0.000000 4 H 1.014076 1.658220 1.667622 0.000000 5 N 1.950570 2.304191 2.515076 2.567280 0.000000 6 H 2.225905 2.919232 2.621641 2.599407 1.030629 7 H 3.652980 3.945633 4.082330 4.230311 1.713619 8 H 3.376936 3.614665 3.987088 3.836374 1.476213 6 7 8 6 H 0.000000 7 H 1.914013 0.000000 8 H 1.805790 0.811042 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083657 0.003404 0.005770 2 1 0 1.244444 1.001894 -0.009447 3 1 0 1.469412 -0.419667 -0.830664 4 1 0 1.501630 -0.400908 0.836541 5 7 0 -0.865120 0.075452 -0.036671 6 1 0 -0.928139 -0.945368 0.090416 7 1 0 -2.557091 -0.016122 -0.292289 8 1 0 -2.260014 0.228175 0.421752 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4314558 10.7143304 10.5618946 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3967894327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.36D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000114 0.000055 -0.000010 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990491629 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000087457 -0.000010602 -0.000003684 2 1 -0.000001513 0.000007508 0.000000127 3 1 0.000001847 -0.000046362 -0.000007191 4 1 -0.000030441 0.000013939 0.000012482 5 7 -0.000075230 0.000042520 -0.000005039 6 1 0.000033652 0.000032579 -0.000005428 7 1 0.000059116 -0.000032415 -0.000011946 8 1 -0.000074888 -0.000007167 0.000020679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087457 RMS 0.000036404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100503 RMS 0.000032451 Search for a saddle point. Step number 21 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06983 0.00042 0.00299 0.01114 0.02917 Eigenvalues --- 0.05762 0.07520 0.09395 0.11574 0.15068 Eigenvalues --- 0.15445 0.15836 0.15954 0.27021 0.42273 Eigenvalues --- 0.45023 0.45100 0.45586 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 0.64736 -0.53653 0.44218 -0.19516 -0.16733 D8 A7 A9 A4 A8 1 0.08269 0.07030 -0.06613 0.05389 0.05369 RFO step: Lambda0=7.781233568D-08 Lambda=-4.16429470D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01180743 RMS(Int)= 0.00018683 Iteration 2 RMS(Cart)= 0.00013561 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91140 0.00000 0.00000 0.00001 0.00001 1.91141 R2 1.91546 0.00000 0.00000 0.00016 0.00016 1.91562 R3 1.91633 -0.00000 0.00000 -0.00013 -0.00013 1.91620 R4 3.68604 0.00006 0.00000 -0.00005 -0.00005 3.68600 R5 1.94761 0.00000 0.00000 0.00004 0.00004 1.94765 R6 2.78964 -0.00002 0.00000 0.00727 0.00727 2.79691 R7 1.53265 0.00002 0.00000 -0.00100 -0.00100 1.53165 A1 1.91678 -0.00000 0.00000 -0.00026 -0.00027 1.91651 A2 1.91813 0.00000 0.00000 0.00008 0.00007 1.91819 A3 1.69313 -0.00001 0.00000 -0.00042 -0.00043 1.69270 A4 1.93132 -0.00001 0.00000 -0.00012 -0.00011 1.93120 A5 1.95809 0.00008 0.00000 0.00794 0.00795 1.96604 A6 2.03124 -0.00006 0.00000 -0.00719 -0.00719 2.02405 A7 1.59262 0.00001 0.00000 -0.00121 -0.00120 1.59142 A8 2.79669 -0.00001 0.00000 0.00137 0.00137 2.79806 A9 1.57720 -0.00000 0.00000 -0.00367 -0.00366 1.57354 A10 1.61236 -0.00010 0.00000 -0.00853 -0.00853 1.60383 D1 -3.03527 -0.00001 0.00000 -0.02889 -0.02889 -3.06416 D2 -1.38470 0.00001 0.00000 -0.04282 -0.04283 -1.42752 D3 1.24461 -0.00003 0.00000 -0.03095 -0.03096 1.21365 D4 2.89518 -0.00000 0.00000 -0.04488 -0.04489 2.85029 D5 -1.00463 -0.00004 0.00000 -0.03181 -0.03180 -1.03644 D6 0.64594 -0.00001 0.00000 -0.04574 -0.04573 0.60020 D7 -3.00977 -0.00000 0.00000 0.00408 0.00408 -3.00569 D8 -1.35652 0.00002 0.00000 -0.00943 -0.00943 -1.36596 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.027748 0.001800 NO RMS Displacement 0.011810 0.001200 NO Predicted change in Energy=-2.062306D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.019783 -0.026688 0.010038 2 1 0 0.006474 -0.032387 1.021408 3 1 0 0.977473 0.005167 -0.320724 4 1 0 -0.454366 -0.849225 -0.346092 5 7 0 -0.914429 1.668688 -0.229911 6 1 0 -0.920446 1.545012 -1.253098 7 1 0 -1.511869 3.233643 -0.577379 8 1 0 -2.018673 2.648277 -0.337739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011474 0.000000 3 H 1.013701 1.656976 0.000000 4 H 1.014008 1.658208 1.667570 0.000000 5 N 1.950546 2.303805 2.520881 2.562234 0.000000 6 H 2.224811 2.919032 2.615825 2.602357 1.030652 7 H 3.649764 3.940614 4.084820 4.223934 1.710776 8 H 3.381078 3.624150 3.995398 3.831403 1.480059 6 7 8 6 H 0.000000 7 H 1.912552 0.000000 8 H 1.805873 0.810513 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083616 0.003233 0.005689 2 1 0 1.245071 1.000905 -0.035064 3 1 0 1.475227 -0.441988 -0.816509 4 1 0 1.495578 -0.378954 0.849745 5 7 0 -0.865107 0.076422 -0.036168 6 1 0 -0.927393 -0.944898 0.087394 7 1 0 -2.553626 -0.014138 -0.295888 8 1 0 -2.264420 0.221485 0.423676 --------------------------------------------------------------------- Rotational constants (GHZ): 124.4088472 10.7136874 10.5623774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3946385243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999965 0.008329 0.000379 -0.000037 Ang= 0.96 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990494473 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000081516 -0.000001237 0.000034487 2 1 -0.000011018 0.000000674 -0.000000072 3 1 -0.000002958 -0.000024667 -0.000007125 4 1 -0.000022125 0.000007099 0.000013396 5 7 -0.000075464 -0.000035116 -0.000103537 6 1 0.000056547 0.000052654 0.000003034 7 1 0.000056075 -0.000025610 -0.000039398 8 1 -0.000082573 0.000026203 0.000099215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103537 RMS 0.000048163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087211 RMS 0.000029215 Search for a saddle point. Step number 22 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 8 10 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07191 0.00026 0.00278 0.01039 0.02720 Eigenvalues --- 0.05765 0.07115 0.09341 0.11483 0.14926 Eigenvalues --- 0.15415 0.15823 0.15948 0.27022 0.42279 Eigenvalues --- 0.45021 0.45098 0.45585 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.63754 0.54575 -0.45219 0.19122 0.16153 D8 A9 A7 D7 A4 1 -0.06975 0.06753 -0.06568 -0.05415 -0.05338 RFO step: Lambda0=2.890597545D-08 Lambda=-2.31892617D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01111783 RMS(Int)= 0.00012821 Iteration 2 RMS(Cart)= 0.00010357 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91141 0.00000 0.00000 -0.00004 -0.00004 1.91137 R2 1.91562 -0.00000 0.00000 0.00009 0.00009 1.91571 R3 1.91620 -0.00000 0.00000 -0.00019 -0.00019 1.91601 R4 3.68600 0.00004 0.00000 0.00029 0.00029 3.68629 R5 1.94765 -0.00001 0.00000 0.00005 0.00005 1.94770 R6 2.79691 0.00002 0.00000 0.00368 0.00368 2.80059 R7 1.53165 0.00003 0.00000 -0.00065 -0.00065 1.53099 A1 1.91651 0.00001 0.00000 0.00012 0.00011 1.91662 A2 1.91819 -0.00000 0.00000 0.00022 0.00021 1.91840 A3 1.69270 -0.00001 0.00000 -0.00090 -0.00091 1.69179 A4 1.93120 -0.00000 0.00000 0.00029 0.00030 1.93150 A5 1.96604 0.00004 0.00000 0.00794 0.00794 1.97398 A6 2.02405 -0.00003 0.00000 -0.00771 -0.00771 2.01635 A7 1.59142 0.00002 0.00000 -0.00001 -0.00001 1.59141 A8 2.79806 0.00001 0.00000 0.00060 0.00060 2.79866 A9 1.57354 -0.00000 0.00000 -0.00044 -0.00044 1.57310 A10 1.60383 -0.00009 0.00000 -0.00364 -0.00364 1.60019 D1 -3.06416 -0.00002 0.00000 -0.02921 -0.02921 -3.09337 D2 -1.42752 0.00003 0.00000 -0.03042 -0.03042 -1.45795 D3 1.21365 -0.00003 0.00000 -0.03149 -0.03149 1.18215 D4 2.85029 0.00001 0.00000 -0.03270 -0.03271 2.81758 D5 -1.03644 -0.00004 0.00000 -0.03238 -0.03237 -1.06881 D6 0.60020 0.00001 0.00000 -0.03360 -0.03359 0.56661 D7 -3.00569 0.00000 0.00000 0.00022 0.00023 -3.00547 D8 -1.36596 0.00005 0.00000 -0.00092 -0.00092 -1.36688 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.029647 0.001800 NO RMS Displacement 0.011119 0.001200 NO Predicted change in Energy=-1.152206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020329 -0.026659 0.010153 2 1 0 0.013841 -0.028302 1.021583 3 1 0 0.975962 -0.002913 -0.327320 4 1 0 -0.462433 -0.846766 -0.339672 5 7 0 -0.917956 1.666816 -0.228564 6 1 0 -0.904757 1.554192 -1.252986 7 1 0 -1.515183 3.232104 -0.569853 8 1 0 -2.025855 2.644014 -0.346838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011452 0.000000 3 H 1.013748 1.657063 0.000000 4 H 1.013910 1.658232 1.667699 0.000000 5 N 1.950698 2.303159 2.526791 2.556941 0.000000 6 H 2.224948 2.919208 2.611233 2.606606 1.030679 7 H 3.648800 3.937110 4.090227 4.218821 1.709761 8 H 3.383313 3.629629 4.002187 3.824903 1.482006 6 7 8 6 H 0.000000 7 H 1.911721 0.000000 8 H 1.807118 0.810167 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083769 0.003235 0.005611 2 1 0 1.244905 0.999295 -0.064635 3 1 0 1.481483 -0.466842 -0.799706 4 1 0 1.489350 -0.352562 0.864054 5 7 0 -0.865106 0.076482 -0.036168 6 1 0 -0.927407 -0.944840 0.087596 7 1 0 -2.552419 -0.014198 -0.297007 8 1 0 -2.266547 0.221127 0.423597 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3830875 10.7117579 10.5607314 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3912656071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999943 0.010666 0.000346 -0.000035 Ang= 1.22 deg. ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -112.990495863 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000024336 0.000065081 0.000022614 2 1 0.000001018 -0.000007359 0.000008636 3 1 0.000006218 -0.000014807 -0.000006149 4 1 0.000008275 -0.000021144 0.000003233 5 7 0.000017257 -0.000077279 -0.000078498 6 1 0.000025505 0.000037641 0.000010963 7 1 0.000051496 0.000014652 -0.000033188 8 1 -0.000085434 0.000003215 0.000072389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085434 RMS 0.000039490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052452 RMS 0.000020560 Search for a saddle point. Step number 23 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07204 0.00026 0.00260 0.00992 0.02602 Eigenvalues --- 0.05755 0.06687 0.09328 0.11336 0.14858 Eigenvalues --- 0.15403 0.15797 0.15944 0.27027 0.42283 Eigenvalues --- 0.45020 0.45097 0.45584 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.62905 0.55131 -0.45904 0.18788 0.16182 D8 A9 A7 D7 A4 1 -0.06773 0.06756 -0.06395 -0.05860 -0.05247 RFO step: Lambda0=4.284226446D-11 Lambda=-2.71868352D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244642 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91137 0.00001 0.00000 0.00000 0.00000 1.91137 R2 1.91571 0.00001 0.00000 0.00002 0.00002 1.91573 R3 1.91601 0.00001 0.00000 -0.00002 -0.00002 1.91600 R4 3.68629 -0.00002 0.00000 -0.00006 -0.00006 3.68622 R5 1.94770 -0.00001 0.00000 -0.00000 -0.00000 1.94770 R6 2.80059 0.00003 0.00000 0.00174 0.00174 2.80232 R7 1.53099 0.00005 0.00000 -0.00004 -0.00004 1.53095 A1 1.91662 -0.00000 0.00000 -0.00000 -0.00000 1.91662 A2 1.91840 -0.00001 0.00000 0.00001 0.00001 1.91842 A3 1.69179 0.00001 0.00000 -0.00025 -0.00025 1.69154 A4 1.93150 -0.00002 0.00000 -0.00001 -0.00001 1.93149 A5 1.97398 0.00001 0.00000 0.00145 0.00145 1.97544 A6 2.01635 0.00002 0.00000 -0.00122 -0.00122 2.01512 A7 1.59141 0.00002 0.00000 0.00026 0.00026 1.59166 A8 2.79866 0.00000 0.00000 0.00063 0.00063 2.79930 A9 1.57310 -0.00001 0.00000 0.00002 0.00002 1.57312 A10 1.60019 -0.00004 0.00000 -0.00229 -0.00229 1.59790 D1 -3.09337 -0.00001 0.00000 -0.00693 -0.00693 -3.10030 D2 -1.45795 0.00001 0.00000 -0.00600 -0.00600 -1.46395 D3 1.18215 -0.00002 0.00000 -0.00728 -0.00728 1.17488 D4 2.81758 0.00001 0.00000 -0.00636 -0.00636 2.81122 D5 -1.06881 -0.00002 0.00000 -0.00751 -0.00751 -1.07632 D6 0.56661 0.00001 0.00000 -0.00659 -0.00659 0.56003 D7 -3.00547 -0.00000 0.00000 -0.00091 -0.00091 -3.00637 D8 -1.36688 0.00003 0.00000 0.00005 0.00005 -1.36683 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.006305 0.001800 NO RMS Displacement 0.002448 0.001200 NO Predicted change in Energy=-1.359136D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020336 -0.026685 0.010145 2 1 0 0.015405 -0.027262 1.021586 3 1 0 0.975483 -0.004292 -0.328824 4 1 0 -0.463808 -0.846647 -0.338083 5 7 0 -0.919097 1.666134 -0.228432 6 1 0 -0.901421 1.556314 -1.253091 7 1 0 -1.515154 3.231369 -0.567953 8 1 0 -2.027797 2.643555 -0.348845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011453 0.000000 3 H 1.013759 1.657071 0.000000 4 H 1.013901 1.658233 1.667694 0.000000 5 N 1.950664 2.302918 2.527812 2.556047 0.000000 6 H 2.225150 2.919322 2.610082 2.608250 1.030678 7 H 3.647855 3.935470 4.090227 4.217628 1.708953 8 H 3.384362 3.631256 4.003896 3.824616 1.482925 6 7 8 6 H 0.000000 7 H 1.910992 0.000000 8 H 1.807893 0.810145 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083772 0.003256 0.005568 2 1 0 1.244731 0.998812 -0.071876 3 1 0 1.482459 -0.472666 -0.795840 4 1 0 1.488537 -0.346085 0.867033 5 7 0 -0.865078 0.076399 -0.035952 6 1 0 -0.927577 -0.944882 0.088054 7 1 0 -2.551390 -0.014237 -0.297980 8 1 0 -2.267614 0.221474 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3749607 10.7118723 10.5608731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3907535136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002616 0.000067 -0.000012 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990496047 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000033814 0.000059856 0.000010048 2 1 0.000003349 -0.000006813 0.000006132 3 1 0.000010400 -0.000015691 -0.000001707 4 1 0.000010733 -0.000018399 -0.000000419 5 7 0.000022192 -0.000052796 -0.000039080 6 1 0.000009079 0.000018531 0.000004465 7 1 0.000020116 0.000007489 -0.000014853 8 1 -0.000042055 0.000007823 0.000035415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059856 RMS 0.000024792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024692 RMS 0.000012430 Search for a saddle point. Step number 24 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07224 0.00045 0.00259 0.00960 0.02568 Eigenvalues --- 0.05724 0.06579 0.09320 0.11052 0.14833 Eigenvalues --- 0.15381 0.15781 0.15941 0.26989 0.42284 Eigenvalues --- 0.45019 0.45097 0.45583 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A6 1 -0.62766 0.55136 -0.46150 0.18783 0.16210 A9 D8 A7 D7 A4 1 0.06762 -0.06564 -0.06324 -0.05869 -0.05268 RFO step: Lambda0=2.219141877D-09 Lambda=-6.40529573D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00082385 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91137 0.00001 0.00000 0.00001 0.00001 1.91138 R2 1.91573 0.00001 0.00000 0.00002 0.00002 1.91575 R3 1.91600 0.00001 0.00000 0.00002 0.00002 1.91601 R4 3.68622 -0.00002 0.00000 -0.00001 -0.00001 3.68621 R5 1.94770 -0.00001 0.00000 0.00000 0.00000 1.94770 R6 2.80232 0.00002 0.00000 0.00087 0.00087 2.80319 R7 1.53095 0.00002 0.00000 0.00003 0.00003 1.53098 A1 1.91662 -0.00001 0.00000 -0.00007 -0.00007 1.91654 A2 1.91842 -0.00001 0.00000 -0.00005 -0.00005 1.91837 A3 1.69154 0.00001 0.00000 -0.00009 -0.00009 1.69145 A4 1.93149 -0.00002 0.00000 -0.00012 -0.00012 1.93137 A5 1.97544 0.00001 0.00000 0.00044 0.00044 1.97587 A6 2.01512 0.00002 0.00000 -0.00012 -0.00012 2.01501 A7 1.59166 0.00001 0.00000 0.00018 0.00018 1.59184 A8 2.79930 -0.00000 0.00000 0.00037 0.00037 2.79967 A9 1.57312 -0.00001 0.00000 0.00001 0.00001 1.57314 A10 1.59790 -0.00001 0.00000 -0.00143 -0.00143 1.59647 D1 -3.10030 -0.00001 0.00000 -0.00227 -0.00227 -3.10257 D2 -1.46395 0.00001 0.00000 -0.00165 -0.00165 -1.46560 D3 1.17488 -0.00001 0.00000 -0.00229 -0.00229 1.17259 D4 2.81122 0.00001 0.00000 -0.00166 -0.00166 2.80956 D5 -1.07632 -0.00001 0.00000 -0.00243 -0.00243 -1.07875 D6 0.56003 0.00001 0.00000 -0.00181 -0.00181 0.55822 D7 -3.00637 -0.00000 0.00000 -0.00075 -0.00075 -3.00712 D8 -1.36683 0.00002 0.00000 -0.00010 -0.00010 -1.36693 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001725 0.001800 YES RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.091701D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0138 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0139 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9507 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0307 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4829 -DE/DX = 0.0 ! ! R7 R(7,8) 0.8101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8142 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9172 -DE/DX = 0.0 ! ! A3 A(2,1,5) 96.9181 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.6661 -DE/DX = 0.0 ! ! A5 A(3,1,5) 113.1841 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.458 -DE/DX = 0.0 ! ! A7 A(1,5,6) 91.1956 -DE/DX = 0.0 ! ! A8 A(1,5,8) 160.3879 -DE/DX = 0.0 ! ! A9 A(6,5,8) 90.1333 -DE/DX = 0.0 ! ! A10 A(5,8,7) 91.553 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.6339 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -83.8782 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 67.3155 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 161.0713 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -61.6686 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 32.0872 -DE/DX = 0.0 ! ! D7 D(1,5,8,7) -172.2525 -DE/DX = 0.0 ! ! D8 D(6,5,8,7) -78.3136 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020336 -0.026685 0.010145 2 1 0 0.015405 -0.027262 1.021586 3 1 0 0.975483 -0.004292 -0.328824 4 1 0 -0.463808 -0.846647 -0.338083 5 7 0 -0.919097 1.666134 -0.228432 6 1 0 -0.901421 1.556314 -1.253091 7 1 0 -1.515154 3.231369 -0.567953 8 1 0 -2.027797 2.643555 -0.348845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011453 0.000000 3 H 1.013759 1.657071 0.000000 4 H 1.013901 1.658233 1.667694 0.000000 5 N 1.950664 2.302918 2.527812 2.556047 0.000000 6 H 2.225150 2.919322 2.610082 2.608250 1.030678 7 H 3.647855 3.935470 4.090227 4.217628 1.708953 8 H 3.384362 3.631256 4.003896 3.824616 1.482925 6 7 8 6 H 0.000000 7 H 1.910992 0.000000 8 H 1.807893 0.810145 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083772 0.003256 0.005568 2 1 0 1.244731 0.998812 -0.071876 3 1 0 1.482459 -0.472666 -0.795840 4 1 0 1.488537 -0.346085 0.867033 5 7 0 -0.865078 0.076399 -0.035952 6 1 0 -0.927577 -0.944882 0.088054 7 1 0 -2.551390 -0.014237 -0.297980 8 1 0 -2.267614 0.221474 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3749607 10.7118723 10.5608731 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35454 -14.30073 -0.90947 -0.75016 -0.52028 Alpha occ. eigenvalues -- -0.51968 -0.44776 -0.35077 -0.27307 -0.20928 Alpha virt. eigenvalues -- -0.02359 0.01740 0.06363 0.07067 0.07295 Alpha virt. eigenvalues -- 0.10202 0.11700 0.12666 0.14338 0.15127 Alpha virt. eigenvalues -- 0.18852 0.20732 0.24041 0.24978 0.34956 Alpha virt. eigenvalues -- 0.46291 0.47114 0.50409 0.55396 0.58381 Alpha virt. eigenvalues -- 0.66250 0.66496 0.73581 0.76286 0.78452 Alpha virt. eigenvalues -- 0.80230 0.89262 0.92989 0.97770 0.98647 Alpha virt. eigenvalues -- 1.06279 1.12354 1.19133 1.23210 1.33817 Alpha virt. eigenvalues -- 1.37670 1.38932 1.46340 1.48932 1.52820 Alpha virt. eigenvalues -- 1.64320 1.71681 1.74484 1.80947 1.90691 Alpha virt. eigenvalues -- 1.95611 2.01667 2.08514 2.16886 2.23432 Alpha virt. eigenvalues -- 2.29917 2.34246 2.45123 2.46354 2.47207 Alpha virt. eigenvalues -- 2.53147 2.59728 2.64261 2.74413 2.82639 Alpha virt. eigenvalues -- 2.86315 3.07155 3.85270 3.96803 4.06598 Alpha virt. eigenvalues -- 4.34609 4.55040 4.56075 4.74685 4.75129 Alpha virt. eigenvalues -- 4.84284 5.00308 5.05416 5.12383 5.15414 Alpha virt. eigenvalues -- 5.17504 5.22117 5.56935 35.47332 35.61566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.048013 0.371024 0.294430 0.300014 -0.552839 0.046459 2 H 0.371024 0.398998 -0.019132 -0.019748 -0.013864 0.002456 3 H 0.294430 -0.019132 0.454049 -0.015204 0.036458 -0.006473 4 H 0.300014 -0.019748 -0.015204 0.455987 0.031222 -0.004971 5 N -0.552839 -0.013864 0.036458 0.031222 7.958050 0.183890 6 H 0.046459 0.002456 -0.006473 -0.004971 0.183890 0.596487 7 H 0.052059 -0.000926 -0.001318 -0.000487 -0.129092 0.010043 8 H 0.047008 -0.001166 -0.000673 -0.001162 -0.059508 -0.008222 7 8 1 N 0.052059 0.047008 2 H -0.000926 -0.001166 3 H -0.001318 -0.000673 4 H -0.000487 -0.001162 5 N -0.129092 -0.059508 6 H 0.010043 -0.008222 7 H 0.706065 0.350524 8 H 0.350524 0.600739 Mulliken charges: 1 1 N -0.606170 2 H 0.282358 3 H 0.257861 4 H 0.254349 5 N -0.454318 6 H 0.180330 7 H 0.013130 8 H 0.072459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.188398 5 N -0.188398 Electronic spatial extent (au): = 160.9821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4317 Y= -0.9615 Z= 0.3838 Tot= 3.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1274 YY= -14.3449 ZZ= -16.4540 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5147 YY= 0.2972 ZZ= -1.8119 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1278 YYY= -0.1579 ZZZ= 0.9180 XYY= 4.8179 XXY= -1.2610 XXZ= 0.7333 XZZ= 7.0317 YZZ= -1.2904 YYZ= -0.0052 XYZ= -0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.0470 YYYY= -22.8866 ZZZZ= -26.8047 XXXY= -1.6002 XXXZ= -0.5453 YYYX= 3.3450 YYYZ= -0.3833 ZZZX= -0.7123 ZZZY= -0.1217 XXYY= -31.6743 XXZZ= -31.4121 YYZZ= -8.7053 XXYZ= 0.5123 YYXZ= -0.7546 ZZXY= -1.2294 N-N= 4.439075351359D+01 E-N=-3.527478299152D+02 KE= 1.125200572346D+02 B after Tr= -0.005050 0.016074 -0.008357 Rot= 0.999991 0.000899 -0.002516 0.003315 Ang= 0.49 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,6,A5,1,D4,0 H,5,B7,6,A6,1,D5,0 Variables: B1=1.01145298 B2=1.01375861 B3=1.01390106 B4=1.95066403 B5=1.03067842 B6=1.70895274 B7=1.48292519 A1=109.81418173 A2=109.91716527 A3=96.91814908 A4=91.19561551 A5=84.60971092 A6=90.13327353 D1=121.97477671 D2=-117.72625442 D3=-177.63393084 D4=171.78533612 D5=-160.43172358 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FTS\RB3LYP\6-311+G(2d,p)\H6N2\ESSELMAN\13-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\H6N2 TS4\\0,1\N,0.0203362344,-0.026685336,0.010145498\H,0.0154053604,-0.02 72617731,1.0215862908\H,0.9754826756,-0.0042919209,-0.3288240061\H,-0. 4638075642,-0.8466469499,-0.3380830099\N,-0.9190969432,1.6661336298,-0 .2284324141\H,-0.9014208521,1.5563142472,-1.2530910183\H,-1.515154445, 3.231368701,-0.5679527886\H,-2.027796735,2.6435550529,-0.3488453022\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-112.990496\RMSD=8.257e-09\RMSF=2 .479e-05\Dipole=0.5958568,-1.2672386,-0.1668706\Quadrupole=-0.4919831, 0.0168945,0.4750886,-1.1299463,0.3976288,-0.7410503\PG=C01 [X(H6N2)]\\ @ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 21 minutes 31.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 37.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:10:29 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" -------- H6N2 TS4 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0203362344,-0.026685336,0.010145498 H,0,0.0154053604,-0.0272617731,1.0215862908 H,0,0.9754826756,-0.0042919209,-0.3288240061 H,0,-0.4638075642,-0.8466469499,-0.3380830099 N,0,-0.9190969432,1.6661336298,-0.2284324141 H,0,-0.9014208521,1.5563142472,-1.2530910183 H,0,-1.515154445,3.231368701,-0.5679527886 H,0,-2.027796735,2.6435550529,-0.3488453022 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0138 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0139 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9507 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0307 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4829 calculate D2E/DX2 analytically ! ! R7 R(7,8) 0.8101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.8142 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.9172 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 96.9181 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.6661 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 113.1841 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 115.458 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 91.1956 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 160.3879 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 90.1333 calculate D2E/DX2 analytically ! ! A10 A(5,8,7) 91.553 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -177.6339 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,8) -83.8782 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,6) 67.3155 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,8) 161.0713 calculate D2E/DX2 analytically ! ! D5 D(4,1,5,6) -61.6686 calculate D2E/DX2 analytically ! ! D6 D(4,1,5,8) 32.0872 calculate D2E/DX2 analytically ! ! D7 D(1,5,8,7) -172.2525 calculate D2E/DX2 analytically ! ! D8 D(6,5,8,7) -78.3136 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020336 -0.026685 0.010145 2 1 0 0.015405 -0.027262 1.021586 3 1 0 0.975483 -0.004292 -0.328824 4 1 0 -0.463808 -0.846647 -0.338083 5 7 0 -0.919097 1.666134 -0.228432 6 1 0 -0.901421 1.556314 -1.253091 7 1 0 -1.515154 3.231369 -0.567953 8 1 0 -2.027797 2.643555 -0.348845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011453 0.000000 3 H 1.013759 1.657071 0.000000 4 H 1.013901 1.658233 1.667694 0.000000 5 N 1.950664 2.302918 2.527812 2.556047 0.000000 6 H 2.225150 2.919322 2.610082 2.608250 1.030678 7 H 3.647855 3.935470 4.090227 4.217628 1.708953 8 H 3.384362 3.631256 4.003896 3.824616 1.482925 6 7 8 6 H 0.000000 7 H 1.910992 0.000000 8 H 1.807893 0.810145 0.000000 Stoichiometry H6N2 Framework group C1[X(H6N2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.083772 0.003256 0.005568 2 1 0 1.244731 0.998812 -0.071876 3 1 0 1.482459 -0.472666 -0.795840 4 1 0 1.488537 -0.346085 0.867033 5 7 0 -0.865078 0.076399 -0.035952 6 1 0 -0.927577 -0.944882 0.088054 7 1 0 -2.551390 -0.014237 -0.297980 8 1 0 -2.267614 0.221474 0.423301 --------------------------------------------------------------------- Rotational constants (GHZ): 124.3749607 10.7118723 10.5608731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 94 symmetry adapted cartesian basis functions of A symmetry. There are 90 symmetry adapted basis functions of A symmetry. 90 basis functions, 132 primitive gaussians, 94 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 44.3907535136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 90 RedAO= T EigKep= 7.35D-04 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395631/Gau-183474.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=23081836. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -112.990496047 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 90 NOA= 10 NOB= 10 NVA= 80 NVB= 80 **** Warning!!: The largest alpha MO coefficient is 0.19249233D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=23033361. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 2.96D-15 3.70D-09 XBig12= 7.00D+01 6.24D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 2.96D-15 3.70D-09 XBig12= 5.16D+00 5.21D-01. 24 vectors produced by pass 2 Test12= 2.96D-15 3.70D-09 XBig12= 6.80D-02 5.10D-02. 24 vectors produced by pass 3 Test12= 2.96D-15 3.70D-09 XBig12= 1.31D-04 2.26D-03. 24 vectors produced by pass 4 Test12= 2.96D-15 3.70D-09 XBig12= 1.59D-07 7.97D-05. 10 vectors produced by pass 5 Test12= 2.96D-15 3.70D-09 XBig12= 8.76D-11 1.82D-06. 3 vectors produced by pass 6 Test12= 2.96D-15 3.70D-09 XBig12= 4.32D-14 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 133 with 27 vectors. Isotropic polarizability for W= 0.000000 36.95 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35454 -14.30073 -0.90947 -0.75016 -0.52028 Alpha occ. eigenvalues -- -0.51968 -0.44776 -0.35077 -0.27307 -0.20928 Alpha virt. eigenvalues -- -0.02359 0.01740 0.06363 0.07067 0.07295 Alpha virt. eigenvalues -- 0.10202 0.11700 0.12666 0.14338 0.15127 Alpha virt. eigenvalues -- 0.18852 0.20732 0.24041 0.24978 0.34956 Alpha virt. eigenvalues -- 0.46291 0.47114 0.50409 0.55396 0.58381 Alpha virt. eigenvalues -- 0.66250 0.66496 0.73581 0.76286 0.78452 Alpha virt. eigenvalues -- 0.80230 0.89262 0.92989 0.97770 0.98647 Alpha virt. eigenvalues -- 1.06279 1.12354 1.19133 1.23210 1.33817 Alpha virt. eigenvalues -- 1.37670 1.38932 1.46340 1.48932 1.52820 Alpha virt. eigenvalues -- 1.64320 1.71681 1.74484 1.80947 1.90691 Alpha virt. eigenvalues -- 1.95611 2.01667 2.08514 2.16886 2.23432 Alpha virt. eigenvalues -- 2.29917 2.34246 2.45123 2.46354 2.47207 Alpha virt. eigenvalues -- 2.53147 2.59728 2.64261 2.74413 2.82639 Alpha virt. eigenvalues -- 2.86315 3.07155 3.85270 3.96803 4.06598 Alpha virt. eigenvalues -- 4.34609 4.55040 4.56075 4.74685 4.75129 Alpha virt. eigenvalues -- 4.84284 5.00308 5.05416 5.12383 5.15414 Alpha virt. eigenvalues -- 5.17504 5.22117 5.56935 35.47332 35.61566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.048013 0.371024 0.294430 0.300014 -0.552839 0.046459 2 H 0.371024 0.398998 -0.019132 -0.019748 -0.013864 0.002456 3 H 0.294430 -0.019132 0.454049 -0.015204 0.036458 -0.006473 4 H 0.300014 -0.019748 -0.015204 0.455987 0.031222 -0.004971 5 N -0.552839 -0.013864 0.036458 0.031222 7.958050 0.183890 6 H 0.046459 0.002456 -0.006473 -0.004971 0.183890 0.596487 7 H 0.052059 -0.000926 -0.001318 -0.000487 -0.129092 0.010043 8 H 0.047008 -0.001166 -0.000673 -0.001162 -0.059508 -0.008222 7 8 1 N 0.052059 0.047008 2 H -0.000926 -0.001166 3 H -0.001318 -0.000673 4 H -0.000487 -0.001162 5 N -0.129092 -0.059508 6 H 0.010043 -0.008222 7 H 0.706065 0.350524 8 H 0.350524 0.600739 Mulliken charges: 1 1 N -0.606170 2 H 0.282358 3 H 0.257861 4 H 0.254349 5 N -0.454317 6 H 0.180330 7 H 0.013130 8 H 0.072459 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.188398 5 N -0.188398 APT charges: 1 1 N -0.512906 2 H 0.192995 3 H 0.131958 4 H 0.137558 5 N 0.183061 6 H 0.033529 7 H -0.155560 8 H -0.010636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.050394 5 N 0.050394 Electronic spatial extent (au): = 160.9821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4317 Y= -0.9615 Z= 0.3838 Tot= 3.5845 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1274 YY= -14.3449 ZZ= -16.4540 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5147 YY= 0.2972 ZZ= -1.8119 XY= 0.9476 XZ= -0.5273 YZ= -0.0632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.1278 YYY= -0.1579 ZZZ= 0.9180 XYY= 4.8179 XXY= -1.2610 XXZ= 0.7333 XZZ= 7.0317 YZZ= -1.2904 YYZ= -0.0052 XYZ= -0.0577 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.0470 YYYY= -22.8866 ZZZZ= -26.8047 XXXY= -1.6002 XXXZ= -0.5453 YYYX= 3.3450 YYYZ= -0.3833 ZZZX= -0.7123 ZZZY= -0.1217 XXYY= -31.6743 XXZZ= -31.4121 YYZZ= -8.7053 XXYZ= 0.5123 YYXZ= -0.7546 ZZXY= -1.2294 N-N= 4.439075351359D+01 E-N=-3.527478288632D+02 KE= 1.125200566893D+02 Exact polarizability: 60.409 -0.021 22.597 1.484 1.116 27.852 Approx polarizability: 83.807 -0.636 30.822 2.610 1.544 35.824 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -879.3239 -8.8736 -2.6817 -0.0007 -0.0006 0.0008 Low frequencies --- 3.8787 110.2052 193.2821 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.2192297 16.0067933 73.2216834 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 -- -879.3239 110.2010 193.2814 Red. masses -- 1.7403 1.0479 1.1262 Frc consts -- 0.7928 0.0075 0.0248 IR Inten -- 495.1259 23.9007 48.1878 Atom AN X Y Z X Y Z X Y Z 1 7 -0.10 0.01 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.03 2 1 -0.03 0.00 0.00 -0.00 0.03 0.31 -0.02 0.02 0.05 3 1 -0.11 -0.02 -0.00 -0.16 0.26 -0.21 0.11 0.02 0.08 4 1 -0.15 -0.02 0.01 0.16 -0.28 -0.17 -0.12 0.02 0.09 5 7 0.22 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.03 -0.08 6 1 0.00 -0.00 -0.02 -0.01 0.06 0.65 -0.02 -0.04 -0.22 7 1 -0.65 0.01 0.15 -0.04 -0.21 0.04 -0.43 -0.01 0.58 8 1 -0.67 -0.02 -0.11 0.05 0.35 -0.17 0.53 0.26 0.16 4 5 6 A A A Frequencies -- 411.5835 438.5019 533.8197 Red. masses -- 1.1391 1.0701 1.8351 Frc consts -- 0.1137 0.1212 0.3081 IR Inten -- 40.4527 31.7819 1.7295 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.02 -0.01 -0.02 -0.06 0.20 -0.02 -0.00 2 1 -0.44 0.06 -0.11 -0.28 0.05 0.17 -0.01 0.01 0.00 3 1 -0.09 0.12 -0.09 0.61 0.20 0.12 0.31 0.07 -0.00 4 1 0.42 0.22 -0.09 -0.37 0.04 0.13 0.28 0.06 0.00 5 7 0.03 -0.08 0.04 0.01 -0.03 -0.01 -0.15 0.01 0.00 6 1 -0.17 -0.10 -0.16 -0.08 0.00 0.27 -0.19 0.00 -0.03 7 1 -0.03 0.49 -0.19 0.21 0.29 0.04 -0.63 -0.02 0.06 8 1 0.12 0.34 -0.18 -0.17 0.10 0.22 -0.55 0.04 -0.10 7 8 9 A A A Frequencies -- 625.2493 699.8864 1035.0897 Red. masses -- 1.3870 1.2491 1.0491 Frc consts -- 0.3195 0.3605 0.6622 IR Inten -- 3.5571 12.5315 5.1515 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.10 -0.03 0.01 0.01 0.06 -0.01 0.01 0.03 2 1 0.65 0.01 0.02 0.04 -0.00 -0.04 0.11 -0.01 -0.03 3 1 -0.17 -0.16 0.04 -0.27 -0.04 -0.04 -0.06 0.00 0.00 4 1 -0.36 -0.19 0.03 0.26 0.02 -0.05 0.15 0.02 -0.04 5 7 -0.03 -0.12 0.03 -0.01 -0.02 -0.12 0.01 -0.02 -0.04 6 1 -0.11 -0.14 0.03 0.02 0.02 0.27 -0.23 -0.05 -0.31 7 1 -0.05 0.44 -0.13 0.03 0.50 0.16 0.45 -0.27 0.24 8 1 -0.04 0.25 -0.08 -0.15 -0.44 0.51 -0.43 0.45 0.29 10 11 12 A A A Frequencies -- 1063.1092 1331.5424 1641.3742 Red. masses -- 1.1821 1.0358 1.0679 Frc consts -- 0.7871 1.0820 1.6950 IR Inten -- 107.8569 1.5692 32.5138 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 -0.02 -0.00 -0.00 -0.01 0.01 0.01 -0.07 0.00 2 1 0.58 -0.09 0.01 -0.06 -0.01 -0.01 0.26 -0.09 0.04 3 1 0.52 0.18 0.14 -0.03 -0.00 -0.01 -0.21 0.47 -0.42 4 1 0.49 0.15 -0.17 -0.00 0.00 0.01 -0.20 0.56 0.35 5 7 -0.00 -0.00 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 6 1 0.06 -0.00 0.03 0.93 -0.07 -0.08 -0.02 -0.00 0.00 7 1 -0.07 0.05 -0.03 0.01 0.12 0.03 0.01 0.00 -0.00 8 1 0.05 -0.04 -0.04 -0.18 0.27 0.03 0.00 -0.00 0.00 13 14 15 A A A Frequencies -- 1656.6965 3389.9495 3417.8740 Red. masses -- 1.0667 1.0743 1.0164 Frc consts -- 1.7250 7.2740 6.9958 IR Inten -- 25.2190 13.5529 45.3641 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.01 0.06 0.76 0.01 0.01 -0.00 -0.00 -0.01 0.00 3 1 -0.13 -0.43 0.14 0.00 -0.01 -0.02 0.00 0.00 0.01 4 1 0.15 0.40 0.05 0.00 -0.01 0.02 -0.01 0.00 -0.01 5 7 -0.00 -0.00 -0.00 0.00 -0.07 0.01 0.02 0.02 -0.00 6 1 0.00 -0.00 -0.02 0.05 0.95 -0.11 -0.01 -0.27 0.03 7 1 0.00 -0.00 0.00 -0.09 -0.05 -0.18 -0.29 -0.20 -0.60 8 1 -0.00 0.01 0.00 0.03 0.07 0.19 0.12 0.20 0.62 16 17 18 A A A Frequencies -- 3482.8166 3612.6988 3634.5250 Red. masses -- 1.0226 1.0955 1.0934 Frc consts -- 7.3081 8.4238 8.5100 IR Inten -- 4.5810 27.7998 34.8221 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 -0.00 -0.00 -0.00 -0.08 0.01 -0.08 0.00 2 1 0.04 0.47 -0.04 -0.00 -0.02 -0.02 0.13 0.87 -0.07 3 1 0.21 -0.30 -0.50 -0.27 0.34 0.55 -0.13 0.15 0.28 4 1 0.22 -0.22 0.54 0.27 -0.25 0.60 -0.12 0.10 -0.27 5 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 1 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 7 1 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 34.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.510487 168.480464 170.889394 X 0.999925 0.010771 -0.005909 Y -0.010658 0.999765 0.018860 Z 0.006111 -0.018795 0.999805 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.96906 0.51409 0.50684 Rotational constants (GHZ): 124.37496 10.71187 10.56087 1 imaginary frequencies ignored. Zero-point vibrational energy 163159.9 (Joules/Mol) 38.99614 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 158.55 278.09 592.18 630.91 768.05 (Kelvin) 899.59 1006.98 1489.26 1529.58 1915.79 2361.57 2383.62 4877.38 4917.56 5011.00 5197.87 5229.27 Zero-point correction= 0.062144 (Hartree/Particle) Thermal correction to Energy= 0.067371 Thermal correction to Enthalpy= 0.068315 Thermal correction to Gibbs Free Energy= 0.037020 Sum of electronic and zero-point Energies= -112.928352 Sum of electronic and thermal Energies= -112.923125 Sum of electronic and thermal Enthalpies= -112.922181 Sum of electronic and thermal Free Energies= -112.953476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.276 16.442 65.867 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.507 Rotational 0.889 2.981 20.663 Vibrational 40.499 10.480 8.697 Vibration 1 0.606 1.941 3.265 Vibration 2 0.635 1.849 2.196 Vibration 3 0.776 1.445 0.921 Vibration 4 0.799 1.386 0.831 Vibration 5 0.889 1.175 0.579 Q Log10(Q) Ln(Q) Total Bot 0.937690D-17 -17.027941 -39.208283 Total V=0 0.360107D+12 11.556432 26.609668 Vib (Bot) 0.164078D-27 -27.784949 -63.977209 Vib (Bot) 1 0.185845D+01 0.269150 0.619742 Vib (Bot) 2 0.103424D+01 0.014621 0.033667 Vib (Bot) 3 0.429347D+00 -0.367192 -0.845490 Vib (Bot) 4 0.394700D+00 -0.403733 -0.929629 Vib (Bot) 5 0.298526D+00 -0.525018 -1.208898 Vib (V=0) 0.630122D+01 0.799424 1.840743 Vib (V=0) 1 0.242453D+01 0.384628 0.885639 Vib (V=0) 2 0.164876D+01 0.217158 0.500024 Vib (V=0) 3 0.115904D+01 0.064100 0.147595 Vib (V=0) 4 0.113702D+01 0.055766 0.128406 Vib (V=0) 5 0.108234D+01 0.034363 0.079124 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.781068D+07 6.892689 15.871003 Rotational 0.731676D+04 3.864319 8.897923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000033809 0.000059835 0.000010046 2 1 0.000003350 -0.000006814 0.000006135 3 1 0.000010414 -0.000015696 -0.000001709 4 1 0.000010735 -0.000018398 -0.000000418 5 7 0.000022170 -0.000052748 -0.000039082 6 1 0.000009079 0.000018528 0.000004463 7 1 0.000020102 0.000007462 -0.000014845 8 1 -0.000042041 0.000007830 0.000035412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059835 RMS 0.000024783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024676 RMS 0.000012426 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07734 0.00023 0.00180 0.00622 0.01809 Eigenvalues --- 0.02241 0.02725 0.06205 0.07784 0.08188 Eigenvalues --- 0.08424 0.11036 0.11953 0.25886 0.40768 Eigenvalues --- 0.45520 0.45588 0.46423 Eigenvectors required to have negative eigenvalues: R6 R4 A10 R7 A7 1 -0.63055 0.56685 -0.47221 0.17118 -0.08756 A9 D8 A6 A8 A3 1 0.08014 -0.06582 0.05539 -0.04105 -0.04045 Angle between quadratic step and forces= 71.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087474 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91137 0.00001 0.00000 0.00003 0.00003 1.91140 R2 1.91573 0.00001 0.00000 0.00005 0.00005 1.91577 R3 1.91600 0.00001 0.00000 0.00006 0.00006 1.91606 R4 3.68622 -0.00002 0.00000 -0.00005 -0.00005 3.68617 R5 1.94770 -0.00001 0.00000 0.00000 0.00000 1.94770 R6 2.80232 0.00002 0.00000 0.00092 0.00092 2.80324 R7 1.53095 0.00002 0.00000 0.00008 0.00008 1.53103 A1 1.91662 -0.00001 0.00000 -0.00017 -0.00017 1.91645 A2 1.91842 -0.00001 0.00000 -0.00019 -0.00019 1.91822 A3 1.69154 0.00001 0.00000 -0.00023 -0.00023 1.69131 A4 1.93149 -0.00002 0.00000 -0.00031 -0.00031 1.93118 A5 1.97544 0.00001 0.00000 0.00008 0.00008 1.97551 A6 2.01512 0.00002 0.00000 0.00078 0.00078 2.01591 A7 1.59166 0.00001 0.00000 0.00039 0.00039 1.59205 A8 2.79930 -0.00000 0.00000 0.00043 0.00043 2.79973 A9 1.57312 -0.00001 0.00000 0.00028 0.00028 1.57340 A10 1.59790 -0.00001 0.00000 -0.00169 -0.00169 1.59621 D1 -3.10030 -0.00001 0.00000 0.00124 0.00124 -3.09906 D2 -1.46395 0.00001 0.00000 0.00327 0.00327 -1.46068 D3 1.17488 -0.00001 0.00000 0.00152 0.00152 1.17640 D4 2.81122 0.00001 0.00000 0.00356 0.00356 2.81478 D5 -1.07632 -0.00001 0.00000 0.00116 0.00116 -1.07516 D6 0.56003 0.00001 0.00000 0.00320 0.00320 0.56323 D7 -3.00637 -0.00000 0.00000 -0.00158 -0.00158 -3.00795 D8 -1.36683 0.00002 0.00000 0.00047 0.00047 -1.36636 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001951 0.001800 NO RMS Displacement 0.000875 0.001200 YES Predicted change in Energy=-6.583364D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0138 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0139 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9506 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0307 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4834 -DE/DX = 0.0 ! ! R7 R(7,8) 0.8102 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.8045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.9061 -DE/DX = 0.0 ! ! A3 A(2,1,5) 96.905 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.6484 -DE/DX = 0.0 ! ! A5 A(3,1,5) 113.1886 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.5029 -DE/DX = 0.0 ! ! A7 A(1,5,6) 91.218 -DE/DX = 0.0 ! ! A8 A(1,5,8) 160.4128 -DE/DX = 0.0 ! ! A9 A(6,5,8) 90.1494 -DE/DX = 0.0 ! ! A10 A(5,8,7) 91.4559 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -177.5631 -DE/DX = 0.0 ! ! D2 D(2,1,5,8) -83.6908 -DE/DX = 0.0 ! ! D3 D(3,1,5,6) 67.4027 -DE/DX = 0.0 ! ! D4 D(3,1,5,8) 161.2751 -DE/DX = 0.0 ! ! D5 D(4,1,5,6) -61.6019 -DE/DX = 0.0 ! ! D6 D(4,1,5,8) 32.2704 -DE/DX = 0.0 ! ! D7 D(1,5,8,7) -172.3429 -DE/DX = 0.0 ! ! D8 D(6,5,8,7) -78.2866 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141024D+01 0.358448D+01 0.119565D+02 x 0.595856D+00 0.151452D+01 0.505188D+01 y -0.126724D+01 -0.322100D+01 -0.107441D+02 z -0.166870D+00 -0.424142D+00 -0.141479D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369526D+02 0.547582D+01 0.609267D+01 aniso 0.356233D+02 0.527883D+01 0.587350D+01 xx 0.347317D+02 0.514670D+01 0.572648D+01 yx -0.129760D+02 -0.192284D+01 -0.213945D+01 yy 0.527372D+02 0.781484D+01 0.869519D+01 zx 0.217677D+01 0.322563D+00 0.358900D+00 zy -0.555573D+01 -0.823275D+00 -0.916017D+00 zz 0.233891D+02 0.346590D+01 0.385634D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.02327539 0.01819807 0.05928321 1 0.82265810 1.73919249 -0.16983988 1 1.28382319 -1.18195961 0.85968771 1 -1.54967734 0.16818488 1.14296294 7 -0.57303625 -0.67341216 -3.51203466 1 -1.43355887 -2.36704082 -3.08231638 1 -0.78649747 -1.68971520 -6.56996317 1 -1.80278058 -0.67999200 -6.03010870 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141024D+01 0.358448D+01 0.119565D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141024D+01 0.358448D+01 0.119565D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.369526D+02 0.547582D+01 0.609267D+01 aniso 0.356233D+02 0.527883D+01 0.587350D+01 xx 0.273298D+02 0.404985D+01 0.450607D+01 yx -0.118987D+01 -0.176321D+00 -0.196184D+00 yy 0.259621D+02 0.384719D+01 0.428058D+01 zx 0.551617D+01 0.817412D+00 0.909493D+00 zy 0.848598D+01 0.125749D+01 0.139915D+01 zz 0.575660D+02 0.853041D+01 0.949136D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\H6N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H6N2 TS4\\0,1\N,0.0203362344,-0.026685336,0.010145498\H,0. 0154053604,-0.0272617731,1.0215862908\H,0.9754826756,-0.0042919209,-0. 3288240061\H,-0.4638075642,-0.8466469499,-0.3380830099\N,-0.9190969432 ,1.6661336298,-0.2284324141\H,-0.9014208521,1.5563142472,-1.2530910183 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00001485,0.00004204,-0.00000783,-0.00003541\\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 4 minutes 0.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:10:45 2026.