Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395638/Gau-35663.inp" -scrdir="/scratch/webmo-1704971/395638/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 35664. 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; ---------------------------- H4N2 TS2 hydrazine formation ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 Variables: B1 1.29555 B2 1.01602 B3 1.01779 B4 1.59764 B5 1.24234 A1 120.49494 A2 122.70744 A3 109.32456 A4 110.75449 D1 167.89643 D2 -79.91282 D3 -117.67894 Add virtual bond connecting atoms H6 and H5 Dist= 1.75D+00. Add virtual bond connecting atoms H6 and N2 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2956 estimate D2E/DX2 ! ! R2 R(1,3) 1.016 estimate D2E/DX2 ! ! R3 R(1,4) 1.0178 estimate D2E/DX2 ! ! R4 R(2,6) 1.2423 estimate D2E/DX2 ! ! R5 R(5,6) 0.928 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.4949 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7074 estimate D2E/DX2 ! ! A3 A(3,1,4) 115.7677 estimate D2E/DX2 ! ! A4 A(1,2,6) 110.7545 estimate D2E/DX2 ! ! A5 A(2,6,5) 93.6742 estimate D2E/DX2 ! ! D1 D(3,1,2,6) -117.6789 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 50.2175 estimate D2E/DX2 ! ! D3 D(2,1,3,4) 168.7019 estimate D2E/DX2 ! ! D4 D(1,2,6,5) 94.4618 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= 24 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 7 0 0.000000 0.000000 1.295552 3 1 0 0.875477 0.000000 -0.515591 4 1 0 -0.837371 -0.179571 -0.549962 5 1 0 0.264056 -1.484325 1.824242 6 1 0 -0.539641 -1.028783 1.735794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.295552 0.000000 3 H 1.016019 2.011641 0.000000 4 H 1.017789 2.034541 1.722578 0.000000 5 H 2.366602 1.597642 2.837583 2.924443 0.000000 6 H 2.088681 1.242344 2.851261 2.456519 0.928046 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.658609 0.037781 0.006888 2 7 0 0.583903 -0.309933 -0.110216 3 1 0 -1.183955 -0.200141 0.843368 4 1 0 -1.106076 0.700118 -0.623173 5 1 0 1.498735 0.714310 0.706158 6 1 0 1.314234 0.690775 -0.203059 --------------------------------------------------------------------- Rotational constants (GHZ): 114.0799477 26.0292082 24.8779660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2465849172 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 3.91D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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=19242797. 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) = -111.787418160 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37211 -14.35116 -1.00566 -0.73077 -0.55981 Alpha occ. eigenvalues -- -0.53548 -0.38860 -0.27404 -0.24111 Alpha virt. eigenvalues -- -0.04609 0.01017 0.04997 0.08795 0.10537 Alpha virt. eigenvalues -- 0.11572 0.12725 0.13514 0.15071 0.18227 Alpha virt. eigenvalues -- 0.22185 0.23044 0.30674 0.34260 0.45293 Alpha virt. eigenvalues -- 0.51067 0.56104 0.65177 0.69721 0.70705 Alpha virt. eigenvalues -- 0.73685 0.79873 0.83085 0.83536 0.86215 Alpha virt. eigenvalues -- 0.92506 1.01412 1.14011 1.24497 1.27974 Alpha virt. eigenvalues -- 1.32841 1.35616 1.40584 1.55767 1.64231 Alpha virt. eigenvalues -- 1.69613 1.75888 1.81596 1.85901 1.90613 Alpha virt. eigenvalues -- 1.97762 2.00019 2.18757 2.27963 2.39601 Alpha virt. eigenvalues -- 2.47397 2.58241 2.74860 2.75267 2.80501 Alpha virt. eigenvalues -- 2.92782 3.74081 3.92433 3.95466 4.20947 Alpha virt. eigenvalues -- 4.69708 4.74102 4.75500 4.78265 4.84455 Alpha virt. eigenvalues -- 4.92365 4.94600 4.96242 5.02026 5.18966 Alpha virt. eigenvalues -- 5.22321 5.71185 35.42782 35.56554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.621573 -0.199347 0.300678 0.354121 0.117764 0.062155 2 N -0.199347 7.917437 -0.001273 -0.025113 -0.321924 -0.109774 3 H 0.300678 -0.001273 0.569362 -0.080142 -0.026275 0.012161 4 H 0.354121 -0.025113 -0.080142 0.562069 0.008688 -0.030655 5 H 0.117764 -0.321924 -0.026275 0.008688 0.966230 0.288243 6 H 0.062155 -0.109774 0.012161 -0.030655 0.288243 0.664714 Mulliken charges: 1 1 N -0.256944 2 N -0.260007 3 H 0.225489 4 H 0.211032 5 H -0.032726 6 H 0.113156 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.179577 2 N -0.179577 Electronic spatial extent (au): = 88.1208 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2692 Y= 1.7883 Z= 0.2102 Tot= 2.8968 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.1618 YY= -14.8419 ZZ= -13.9278 XY= 0.4692 XZ= -0.8141 YZ= -1.1712 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8154 YY= -0.8648 ZZ= 0.0494 XY= 0.4692 XZ= -0.8141 YZ= -1.1712 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.4064 YYY= 0.9575 ZZZ= 0.1479 XYY= -2.6640 XXY= 1.9080 XXZ= -0.0877 XZZ= -3.8947 YZZ= 0.4729 YYZ= -1.1708 XYZ= 1.0133 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.1496 YYYY= -27.6694 ZZZZ= -22.9836 XXXY= -2.3750 XXXZ= -4.2095 YYYX= -1.6613 YYYZ= -1.7829 ZZZX= -2.4368 ZZZY= -1.9394 XXYY= -17.9641 XXZZ= -15.5722 YYZZ= -8.1679 XXYZ= -2.4011 YYXZ= -0.7500 ZZXY= -0.3800 N-N= 4.124658491724D+01 E-N=-3.436805044303D+02 KE= 1.113762678008D+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 0.001517640 0.001277633 -0.009731369 2 7 -0.001631963 -0.003912409 0.006934416 3 1 -0.000632583 0.000166095 0.000611304 4 1 0.000273732 0.000132663 0.001302162 5 1 -0.001403776 0.001655518 -0.000260204 6 1 0.001876951 0.000680500 0.001143692 ------------------------------------------------------------------- Cartesian Forces: Max 0.009731369 RMS 0.003138950 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007818169 RMS 0.002529994 Search for a saddle point. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68444 R2 0.00000 0.44979 R3 0.00000 0.00000 0.44693 R4 0.00000 0.00000 0.00000 0.21816 R5 -0.00000 -0.00000 0.00000 0.00000 0.21748 A1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A2 0.00000 -0.00000 0.00000 0.00000 -0.00000 A3 -0.00000 0.00000 0.00000 -0.00000 0.00000 A4 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.10749 A2 -0.05313 0.10446 A3 -0.05304 -0.05233 0.10542 A4 0.00000 -0.00000 -0.00000 0.16000 A5 -0.00000 0.00000 -0.00000 -0.00000 0.16000 D1 -0.00093 0.00622 -0.00633 0.00000 -0.00000 D2 0.00093 -0.00622 0.00633 0.00000 -0.00000 D3 0.00004 0.00686 -0.00509 -0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.01678 D2 0.00999 0.01678 D3 -0.00492 0.00492 0.01053 D4 0.00000 -0.00000 -0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01597 0.02676 0.15872 0.16000 Eigenvalues --- 0.16000 0.16000 0.21748 0.21816 0.44693 Eigenvalues --- 0.44979 0.68444 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A1 1 -1.00000 -0.00000 -0.00000 0.00000 -0.00000 A4 R4 A2 R2 A3 1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 RFO step: Lambda0=2.352980648D-03 Lambda=-2.47822819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01318684 RMS(Int)= 0.00030203 Iteration 2 RMS(Cart)= 0.00025632 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44824 0.00782 0.00000 0.01142 0.01142 2.45966 R2 1.92000 -0.00086 0.00000 -0.00190 -0.00190 1.91810 R3 1.92334 -0.00095 0.00000 -0.00213 -0.00213 1.92121 R4 2.34769 -0.00183 0.00000 -0.00837 -0.00837 2.33932 R5 1.75375 -0.00205 0.00000 -0.00943 -0.00943 1.74432 A1 2.10303 0.00034 0.00000 0.00225 0.00225 2.10528 A2 2.14165 -0.00106 0.00000 -0.00654 -0.00654 2.13510 A3 2.02053 0.00074 0.00000 0.00482 0.00482 2.02534 A4 1.93303 0.00397 0.00000 0.02475 0.02475 1.95778 A5 1.63492 -0.00127 0.00000 -0.00792 -0.00792 1.62701 D1 -2.05388 -0.00017 0.00000 -0.00473 -0.00472 -2.05860 D2 0.87646 0.00002 0.00000 -0.00109 -0.00109 0.87537 D3 2.94440 -0.00003 0.00000 0.00209 0.00209 2.94650 D4 1.64867 0.00035 0.00000 -0.03273 -0.03273 1.61593 Item Value Threshold Converged? Maximum Force 0.007818 0.000450 NO RMS Force 0.002530 0.000300 NO Maximum Displacement 0.037492 0.001800 NO RMS Displacement 0.013163 0.001200 NO Predicted change in Energy=-1.112545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001984 -0.001429 -0.005155 2 7 0 -0.004116 -0.008415 1.296406 3 1 0 0.877838 0.005325 -0.518074 4 1 0 -0.835227 -0.179412 -0.553791 5 1 0 0.260992 -1.482738 1.815014 6 1 0 -0.538950 -1.026011 1.755634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.301594 0.000000 3 H 1.015013 2.017515 0.000000 4 H 1.016662 2.035489 1.723368 0.000000 5 H 2.361013 1.585202 2.835160 2.917464 0.000000 6 H 2.107785 1.237917 2.870660 2.477490 0.923056 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.662738 0.037400 0.007162 2 7 0 0.587369 -0.303912 -0.114849 3 1 0 -1.191009 -0.221407 0.834326 4 1 0 -1.105594 0.710555 -0.612791 5 1 0 1.489026 0.696598 0.721130 6 1 0 1.335162 0.679840 -0.188857 --------------------------------------------------------------------- Rotational constants (GHZ): 115.6106309 25.8060914 24.7369014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1720526408 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.00D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999948 -0.010138 0.001462 0.000055 Ang= -1.17 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=19242797. 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) = -111.787534422 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0038 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 -0.000910135 0.000150614 -0.004389750 2 7 0.000581878 -0.002398647 0.004473256 3 1 -0.000193245 -0.000344192 0.000984098 4 1 0.000177899 0.000094066 0.000598714 5 1 0.000866076 0.001166440 0.000226304 6 1 -0.000522473 0.001331719 -0.001892623 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473256 RMS 0.001756521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002820393 RMS 0.001369055 Search for a saddle point. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65346 R2 0.00632 0.44854 R3 0.00556 -0.00114 0.44593 R4 0.02718 -0.00541 -0.00491 0.19484 R5 0.01094 -0.00269 -0.00188 -0.01136 0.21934 A1 0.00140 -0.00005 -0.00029 -0.00033 -0.00343 A2 0.00848 -0.00202 -0.00147 -0.00855 0.00063 A3 -0.01025 0.00218 0.00182 0.00933 0.00252 A4 -0.02348 0.00616 0.00397 0.02584 -0.00878 A5 0.02298 -0.00465 -0.00414 -0.01999 -0.00871 D1 0.00351 -0.00101 -0.00058 -0.00419 0.00240 D2 0.00010 -0.00011 -0.00000 -0.00043 0.00108 D3 -0.00111 0.00037 0.00017 0.00153 -0.00139 D4 0.03689 -0.00915 -0.00633 -0.03860 0.00727 A1 A2 A3 A4 A5 A1 0.10893 A2 -0.05537 0.10443 A3 -0.05202 -0.05022 0.10223 A4 0.00980 -0.00439 -0.00449 0.19311 A5 -0.00073 -0.00667 0.00772 0.01918 0.14301 D1 -0.00295 0.00756 -0.00586 -0.00818 -0.00298 D2 0.00035 -0.00554 0.00615 -0.00326 -0.00019 D3 0.00100 0.00603 -0.00512 0.00448 0.00101 D4 -0.01206 0.00276 0.00831 -0.03257 -0.02947 D1 D2 D3 D4 D1 0.01869 D2 0.01069 0.01700 D3 -0.00592 0.00457 0.01105 D4 0.00871 0.00385 -0.00500 0.03035 ITU= 0 0 Eigenvalues --- 0.00341 0.01724 0.02960 0.12273 0.15890 Eigenvalues --- 0.16000 0.18778 0.20994 0.24643 0.44594 Eigenvalues --- 0.44922 0.65972 Eigenvectors required to have negative eigenvalues: D4 D1 A5 D3 R4 1 -0.88319 0.26169 -0.21470 -0.20919 -0.19790 A4 A1 R1 A3 D2 1 -0.07250 -0.07202 0.06351 0.06312 0.04898 RFO step: Lambda0=3.475689369D-03 Lambda=-1.15083306D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01192884 RMS(Int)= 0.00018655 Iteration 2 RMS(Cart)= 0.00014368 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45966 0.00280 0.00000 0.00330 0.00330 2.46296 R2 1.91810 -0.00067 0.00000 -0.00111 -0.00111 1.91699 R3 1.92121 -0.00049 0.00000 -0.00088 -0.00088 1.92033 R4 2.33932 -0.00282 0.00000 -0.00946 -0.00946 2.32986 R5 1.74432 0.00019 0.00000 -0.00130 -0.00130 1.74303 A1 2.10528 -0.00073 0.00000 -0.00184 -0.00185 2.10344 A2 2.13510 -0.00002 0.00000 -0.00150 -0.00151 2.13360 A3 2.02534 0.00070 0.00000 0.00413 0.00413 2.02947 A4 1.95778 -0.00139 0.00000 0.00131 0.00131 1.95908 A5 1.62701 -0.00220 0.00000 -0.01022 -0.01022 1.61679 D1 -2.05860 0.00043 0.00000 -0.00268 -0.00268 -2.06128 D2 0.87537 0.00022 0.00000 0.00239 0.00239 0.87776 D3 2.94650 -0.00027 0.00000 0.00418 0.00418 2.95068 D4 1.61593 0.00127 0.00000 0.03324 0.03324 1.64918 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.025577 0.001800 NO RMS Displacement 0.011929 0.001200 NO Predicted change in Energy=-4.377242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001789 -0.002746 -0.007693 2 7 0 -0.002782 -0.018496 1.295547 3 1 0 0.877487 0.004695 -0.519707 4 1 0 -0.837945 -0.170251 -0.554904 5 1 0 0.264480 -1.474476 1.828549 6 1 0 -0.540507 -1.031405 1.748243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.303343 0.000000 3 H 1.014427 2.017562 0.000000 4 H 1.016194 2.035853 1.724688 0.000000 5 H 2.367864 1.573339 2.842188 2.932097 0.000000 6 H 2.106071 1.232910 2.868416 2.476801 0.922370 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.664671 0.036487 0.010545 2 7 0 0.588431 -0.291258 -0.134442 3 1 0 -1.189985 -0.280793 0.818282 4 1 0 -1.109863 0.745370 -0.565596 5 1 0 1.503213 0.625409 0.759030 6 1 0 1.330314 0.693413 -0.144434 --------------------------------------------------------------------- Rotational constants (GHZ): 117.3618011 25.6891044 24.7165906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1744356680 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999378 -0.035249 -0.000982 -0.000002 Ang= -4.04 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=19242797. 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) = -111.787599682 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0038 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 -0.000601361 -0.000988464 -0.004012719 2 7 0.000254303 -0.001469593 0.006178071 3 1 -0.000132605 -0.000419576 0.000647105 4 1 0.000309134 -0.000195989 0.000462308 5 1 0.002541746 0.000626574 -0.001480647 6 1 -0.002371216 0.002447047 -0.001794119 ------------------------------------------------------------------- Cartesian Forces: Max 0.006178071 RMS 0.002143058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004477064 RMS 0.002153463 Search for a saddle point. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60014 R2 0.01612 0.44682 R3 0.01542 -0.00290 0.44414 R4 0.10109 -0.01877 -0.01842 0.09301 R5 0.00634 -0.00056 -0.00013 -0.00141 0.24083 A1 0.00822 -0.00139 -0.00161 -0.01001 -0.00427 A2 0.01996 -0.00359 -0.00321 -0.02297 0.01076 A3 -0.03050 0.00531 0.00516 0.03575 -0.00919 A4 -0.00909 0.00046 -0.00084 -0.00260 -0.05951 A5 0.09943 -0.01845 -0.01811 -0.12529 0.00178 D1 0.01384 -0.00228 -0.00205 -0.01677 0.01386 D2 -0.00334 0.00029 0.00047 0.00368 -0.00322 D3 -0.01063 0.00143 0.00145 0.01281 -0.01380 D4 0.00667 -0.00580 -0.00228 -0.00290 -0.03244 A1 A2 A3 A4 A5 A1 0.10815 A2 -0.05744 0.10578 A3 -0.04878 -0.05003 0.09909 A4 0.01136 -0.02919 0.02464 0.31267 A5 -0.01076 -0.02149 0.03496 -0.01070 0.03412 D1 -0.00496 0.00976 -0.00676 -0.03609 -0.01590 D2 0.00105 -0.00647 0.00667 0.00718 0.00402 D3 0.00297 0.00324 -0.00345 0.03457 0.01258 D4 -0.00580 -0.00624 0.01379 0.06370 0.00713 D1 D2 D3 D4 D1 0.02180 D2 0.00942 0.01751 D3 -0.00968 0.00608 0.01549 D4 -0.00340 0.00874 0.00932 0.07679 ITU= 0 0 0 Eigenvalues --- -0.12189 0.02106 0.02828 0.05914 0.15889 Eigenvalues --- 0.16267 0.19322 0.20826 0.38077 0.44434 Eigenvalues --- 0.44887 0.63271 Eigenvectors required to have negative eigenvalues: A5 R4 A3 R1 D1 1 0.70818 0.58658 -0.20131 -0.19889 0.15957 D3 A2 A4 A1 R2 1 -0.14837 0.11726 0.05890 0.05568 0.05199 RFO step: Lambda0=2.847541664D-04 Lambda=-1.22249583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01426735 RMS(Int)= 0.00025315 Iteration 2 RMS(Cart)= 0.00018772 RMS(Int)= 0.00013225 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46296 0.00288 0.00000 -0.00574 -0.00574 2.45722 R2 1.91699 -0.00044 0.00000 0.00164 0.00164 1.91862 R3 1.92033 -0.00047 0.00000 0.00159 0.00159 1.92192 R4 2.32986 -0.00380 0.00000 0.02129 0.02129 2.35116 R5 1.74303 0.00179 0.00000 0.00084 0.00084 1.74387 A1 2.10344 -0.00051 0.00000 0.00004 -0.00022 2.10322 A2 2.13360 0.00002 0.00000 0.00324 0.00296 2.13656 A3 2.02947 0.00041 0.00000 -0.01050 -0.01075 2.01872 A4 1.95908 -0.00448 0.00000 -0.00131 -0.00131 1.95777 A5 1.61679 -0.00392 0.00000 0.02857 0.02857 1.64536 D1 -2.06128 0.00035 0.00000 0.03451 0.03459 -2.02669 D2 0.87776 -0.00007 0.00000 -0.01003 -0.01012 0.86764 D3 2.95068 -0.00043 0.00000 -0.04052 -0.04037 2.91031 D4 1.64918 -0.00154 0.00000 -0.00997 -0.00997 1.63921 Item Value Threshold Converged? Maximum Force 0.004477 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.029146 0.001800 NO RMS Displacement 0.014267 0.001200 NO Predicted change in Energy= 8.145446D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000576 0.010889 -0.007066 2 7 0 -0.005219 -0.003547 1.293153 3 1 0 0.875837 -0.001051 -0.519488 4 1 0 -0.835138 -0.176327 -0.557355 5 1 0 0.262517 -1.489899 1.831383 6 1 0 -0.534901 -1.032744 1.749408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.300307 0.000000 3 H 1.015292 2.015424 0.000000 4 H 1.017036 2.035436 1.720346 0.000000 5 H 2.387777 1.603315 2.849461 2.938773 0.000000 6 H 2.111842 1.244178 2.863994 2.478860 0.922814 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.664534 0.035801 0.005245 2 7 0 0.584073 -0.310169 -0.104677 3 1 0 -1.183659 -0.170077 0.853149 4 1 0 -1.106617 0.692319 -0.633434 5 1 0 1.517124 0.723549 0.689968 6 1 0 1.336379 0.674787 -0.213657 --------------------------------------------------------------------- Rotational constants (GHZ): 114.9029386 25.7364538 24.6468468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1277138539 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998447 0.055678 -0.001152 0.001652 Ang= 6.39 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=19242797. 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) = -111.787476189 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0038 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 0.000124318 -0.001552008 -0.002881359 2 7 0.000192875 0.000070379 0.002927580 3 1 0.000117011 0.000469941 0.000583249 4 1 -0.000262871 0.000028016 0.000783088 5 1 -0.001208498 0.001146378 -0.000831358 6 1 0.001037164 -0.000162706 -0.000581200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927580 RMS 0.001190306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002396143 RMS 0.001069135 Search for a saddle point. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59768 R2 0.01642 0.44678 R3 0.01568 -0.00293 0.44412 R4 0.09656 -0.01810 -0.01766 0.10087 R5 0.01544 -0.00197 -0.00157 -0.00109 0.22777 A1 0.00872 -0.00145 -0.00168 -0.00989 -0.00433 A2 0.02278 -0.00401 -0.00363 -0.02198 0.00490 A3 -0.03036 0.00535 0.00517 0.03239 -0.00773 A4 -0.01542 0.00125 0.00006 0.00641 -0.04264 A5 0.09079 -0.01723 -0.01676 -0.11555 0.00746 D1 -0.00012 -0.00048 -0.00014 -0.00645 0.03105 D2 0.00112 -0.00031 -0.00015 0.00152 -0.00948 D3 0.00697 -0.00086 -0.00097 0.00164 -0.03663 D4 0.00225 -0.00515 -0.00153 0.00527 -0.03857 A1 A2 A3 A4 A5 A1 0.10801 A2 -0.05750 0.10351 A3 -0.04905 -0.04937 0.10064 A4 0.01133 -0.02350 0.01407 0.32918 A5 -0.01020 -0.01837 0.02981 0.00053 0.04435 D1 -0.00290 0.01623 -0.01499 -0.01242 -0.00817 D2 0.00048 -0.00884 0.00887 0.00310 0.00332 D3 0.00053 -0.00539 0.00619 0.01062 0.00570 D4 -0.00529 -0.00720 0.01297 0.07448 0.01702 D1 D2 D3 D4 D1 0.02335 D2 0.01163 0.01605 D3 -0.00720 0.00207 0.00710 D4 0.00192 0.00734 0.00299 0.08332 ITU= 0 0 0 0 Eigenvalues --- -0.09159 0.00059 0.02667 0.06076 0.16121 Eigenvalues --- 0.16306 0.19271 0.22065 0.37695 0.44407 Eigenvalues --- 0.44884 0.62873 Eigenvectors required to have negative eigenvalues: A5 R4 R1 A3 A2 1 0.73005 0.59878 -0.19455 -0.19221 0.12278 D4 A1 D1 R2 R3 1 -0.07197 0.06176 0.05569 0.05191 0.05114 RFO step: Lambda0=4.619322271D-05 Lambda=-2.12458876D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06558255 RMS(Int)= 0.03186031 Iteration 2 RMS(Cart)= 0.02170905 RMS(Int)= 0.00876878 Iteration 3 RMS(Cart)= 0.00048244 RMS(Int)= 0.00874515 Iteration 4 RMS(Cart)= 0.00000292 RMS(Int)= 0.00874515 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00874515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45722 0.00150 0.00000 0.01118 0.01118 2.46841 R2 1.91862 -0.00020 0.00000 -0.00278 -0.00278 1.91584 R3 1.92192 -0.00021 0.00000 -0.00238 -0.00238 1.91954 R4 2.35116 -0.00126 0.00000 -0.00271 -0.00271 2.34845 R5 1.74387 -0.00169 0.00000 -0.10103 -0.10103 1.64284 A1 2.10322 -0.00019 0.00000 -0.02683 -0.04322 2.06000 A2 2.13656 -0.00067 0.00000 -0.06749 -0.08411 2.05245 A3 2.01872 0.00091 0.00000 0.02207 0.00276 2.02148 A4 1.95777 -0.00240 0.00000 0.00694 0.00694 1.96472 A5 1.64536 -0.00107 0.00000 0.02199 0.02199 1.66734 D1 -2.02669 -0.00050 0.00000 0.17192 0.16318 -1.86351 D2 0.86764 -0.00014 0.00000 -0.18081 -0.17207 0.69557 D3 2.91031 0.00013 0.00000 -0.34166 -0.34107 2.56924 D4 1.63921 -0.00086 0.00000 -0.05473 -0.05473 1.58447 Item Value Threshold Converged? Maximum Force 0.002396 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.154805 0.001800 NO RMS Displacement 0.085089 0.001200 NO Predicted change in Energy=-1.062001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002081 0.084905 -0.005225 2 7 0 -0.003729 0.023160 1.299539 3 1 0 0.880800 -0.042258 -0.487076 4 1 0 -0.825526 -0.254800 -0.493425 5 1 0 0.227773 -1.477658 1.749464 6 1 0 -0.514715 -1.026028 1.726759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.306226 0.000000 3 H 1.013819 1.994659 0.000000 4 H 1.015776 1.991817 1.719524 0.000000 5 H 2.360799 1.583818 2.736590 2.763217 0.000000 6 H 2.120550 1.242746 2.795769 2.370783 0.869352 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.676858 0.009075 -0.015466 2 7 0 0.585708 -0.321487 -0.069149 3 1 0 -1.138315 -0.017409 0.886856 4 1 0 -1.003909 0.723827 -0.658870 5 1 0 1.451470 0.820706 0.604894 6 1 0 1.328801 0.659759 -0.240578 --------------------------------------------------------------------- Rotational constants (GHZ): 111.6194613 26.2220500 24.7865867 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2173102275 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 3.87D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998871 0.047243 0.004973 0.000492 Ang= 5.45 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=19242797. 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) = -111.785395812 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0033 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 -0.003689375 -0.010528352 0.003748801 2 7 0.003061292 0.007316983 0.006803218 3 1 0.000597459 0.002041167 -0.004555615 4 1 0.000645610 0.004519545 -0.007305178 5 1 0.010689075 -0.005945171 0.001693562 6 1 -0.011304061 0.002595829 -0.000384788 ------------------------------------------------------------------- Cartesian Forces: Max 0.011304061 RMS 0.005936367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012261922 RMS 0.005094699 Search for a saddle point. Step number 5 out of a maximum of 24 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 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60015 R2 0.01758 0.44725 R3 0.01644 -0.00263 0.44431 R4 0.09830 -0.01741 -0.01722 0.10191 R5 0.02353 0.00092 0.00024 0.00317 0.24446 A1 0.01067 -0.00083 -0.00130 -0.00899 -0.00105 A2 0.02793 -0.00224 -0.00254 -0.01938 0.01478 A3 -0.03265 0.00441 0.00457 0.03099 -0.01365 A4 -0.01544 0.00125 0.00007 0.00636 -0.04238 A5 0.09020 -0.01737 -0.01685 -0.11574 0.00685 D1 -0.00548 -0.00191 -0.00097 -0.00848 0.02495 D2 0.00737 0.00153 0.00096 0.00417 -0.00060 D3 0.02031 0.00311 0.00142 0.00739 -0.01717 D4 0.00507 -0.00422 -0.00096 0.00668 -0.03375 A1 A2 A3 A4 A5 A1 0.10853 A2 -0.05569 0.10921 A3 -0.05038 -0.05306 0.10249 A4 0.01143 -0.02327 0.01410 0.32891 A5 -0.01024 -0.01863 0.03015 0.00041 0.04433 D1 -0.00336 0.01344 -0.01175 -0.01293 -0.00847 D2 0.00163 -0.00425 0.00484 0.00361 0.00343 D3 0.00312 0.00476 -0.00249 0.01164 0.00586 D4 -0.00453 -0.00455 0.01098 0.07474 0.01704 D1 D2 D3 D4 D1 0.02086 D2 0.01221 0.01767 D3 -0.00650 0.00608 0.01683 D4 0.00135 0.00894 0.00663 0.08447 ITU= 0 0 0 0 0 Eigenvalues --- -0.09155 0.01851 0.02668 0.06299 0.16048 Eigenvalues --- 0.16280 0.19276 0.22938 0.37708 0.44422 Eigenvalues --- 0.44894 0.63436 Eigenvectors required to have negative eigenvalues: A5 R4 A3 R1 A2 1 0.72972 0.59661 -0.19417 -0.19272 0.10524 D1 D4 A1 R2 R3 1 0.08864 -0.07763 0.05207 0.05149 0.05075 RFO step: Lambda0=2.899113018D-05 Lambda=-3.98172930D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05998781 RMS(Int)= 0.01826277 Iteration 2 RMS(Cart)= 0.01118999 RMS(Int)= 0.00592708 Iteration 3 RMS(Cart)= 0.00023900 RMS(Int)= 0.00592142 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00592142 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00592142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46841 0.00791 0.00000 -0.00819 -0.00819 2.46022 R2 1.91584 0.00243 0.00000 0.00365 0.00365 1.91949 R3 1.91954 0.00148 0.00000 0.00292 0.00292 1.92246 R4 2.34845 0.00353 0.00000 0.01165 0.01165 2.36010 R5 1.64284 0.01226 0.00000 0.08192 0.08192 1.72476 A1 2.06000 0.00149 0.00000 0.05090 0.03897 2.09897 A2 2.05245 0.00639 0.00000 0.08593 0.07440 2.12685 A3 2.02148 -0.00518 0.00000 0.00846 -0.00429 2.01719 A4 1.96472 0.00051 0.00000 -0.01017 -0.01017 1.95455 A5 1.66734 0.00004 0.00000 -0.00759 -0.00759 1.65975 D1 -1.86351 -0.00010 0.00000 -0.12587 -0.13083 -1.99434 D2 0.69557 0.00294 0.00000 0.13266 0.13762 0.83319 D3 2.56924 0.00674 0.00000 0.27916 0.27721 2.84644 D4 1.58447 0.00238 0.00000 0.04161 0.04161 1.62608 Item Value Threshold Converged? Maximum Force 0.012262 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.130520 0.001800 NO RMS Displacement 0.069634 0.001200 NO Predicted change in Energy=-2.230836D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000927 0.026650 -0.006080 2 7 0 -0.003783 0.007325 1.295667 3 1 0 0.876564 -0.006927 -0.516604 4 1 0 -0.833155 -0.193412 -0.548216 5 1 0 0.253591 -1.494576 1.818532 6 1 0 -0.529769 -1.031738 1.746736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.301894 0.000000 3 H 1.015752 2.014830 0.000000 4 H 1.017321 2.031762 1.720150 0.000000 5 H 2.389167 1.611005 2.837967 2.911278 0.000000 6 H 2.114763 1.248910 2.854946 2.462039 0.912703 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.666611 0.031337 0.000106 2 7 0 0.584277 -0.317823 -0.090973 3 1 0 -1.178600 -0.119656 0.864293 4 1 0 -1.089950 0.687107 -0.652345 5 1 0 1.508789 0.768708 0.657402 6 1 0 1.336096 0.669241 -0.233277 --------------------------------------------------------------------- Rotational constants (GHZ): 113.2328833 25.8015435 24.5915956 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0898163453 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 3.99D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999653 -0.026020 -0.004083 -0.000198 Ang= -3.02 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=19242797. 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) = -111.787442342 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0038 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 -0.000099284 -0.002634328 -0.000001565 2 7 0.000271188 0.001220485 -0.000163803 3 1 -0.000056934 0.000821393 0.000168801 4 1 -0.000037881 0.000992353 -0.000002870 5 1 -0.000539640 0.000297869 0.000099314 6 1 0.000462550 -0.000697773 -0.000099877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634328 RMS 0.000793471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984651 RMS 0.000413050 Search for a saddle point. Step number 6 out of a maximum of 24 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 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60145 R2 0.01762 0.44737 R3 0.01637 -0.00250 0.44447 R4 0.09871 -0.01717 -0.01704 0.10220 R5 0.02402 0.00146 0.00080 0.00418 0.24626 A1 0.01099 -0.00048 -0.00092 -0.00917 0.00071 A2 0.02840 -0.00193 -0.00225 -0.01917 0.01601 A3 -0.03308 0.00424 0.00443 0.03041 -0.01416 A4 -0.01338 0.00190 0.00060 0.00617 -0.03851 A5 0.09043 -0.01693 -0.01641 -0.11567 0.00877 D1 -0.00503 -0.00180 -0.00093 -0.00766 0.02498 D2 0.00798 0.00165 0.00101 0.00383 0.00006 D3 0.02069 0.00351 0.00187 0.00652 -0.01476 D4 0.00379 -0.00421 -0.00093 0.00761 -0.03413 A1 A2 A3 A4 A5 A1 0.10923 A2 -0.05521 0.10957 A3 -0.05075 -0.05349 0.10283 A4 0.01212 -0.02179 0.01287 0.32758 A5 -0.00996 -0.01824 0.02950 0.00039 0.04458 D1 -0.00312 0.01378 -0.01206 -0.01158 -0.00774 D2 0.00133 -0.00435 0.00458 0.00323 0.00273 D3 0.00366 0.00507 -0.00287 0.01167 0.00536 D4 -0.00474 -0.00460 0.01083 0.07548 0.01775 D1 D2 D3 D4 D1 0.02123 D2 0.01243 0.01730 D3 -0.00644 0.00552 0.01731 D4 0.00129 0.00897 0.00637 0.08538 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09110 0.01850 0.02689 0.06328 0.16271 Eigenvalues --- 0.16497 0.19308 0.23384 0.37415 0.44439 Eigenvalues --- 0.44895 0.63591 Eigenvectors required to have negative eigenvalues: A5 R4 R1 A3 A2 1 0.73046 0.59685 -0.19352 -0.18745 0.11432 D4 D1 A1 R2 R3 1 -0.08746 0.07010 0.05764 0.05043 0.04985 RFO step: Lambda0=5.036910237D-07 Lambda=-8.36122722D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00939572 RMS(Int)= 0.00024933 Iteration 2 RMS(Cart)= 0.00014821 RMS(Int)= 0.00019395 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46022 -0.00018 0.00000 -0.00327 -0.00327 2.45695 R2 1.91949 -0.00016 0.00000 -0.00077 -0.00077 1.91872 R3 1.92246 -0.00018 0.00000 -0.00056 -0.00056 1.92190 R4 2.36010 0.00036 0.00000 0.00139 0.00139 2.36149 R5 1.72476 -0.00061 0.00000 0.00243 0.00243 1.72718 A1 2.09897 -0.00009 0.00000 0.00299 0.00258 2.10155 A2 2.12685 0.00014 0.00000 0.00683 0.00641 2.13326 A3 2.01719 0.00022 0.00000 0.00428 0.00386 2.02105 A4 1.95455 -0.00032 0.00000 -0.00358 -0.00358 1.95097 A5 1.65975 0.00012 0.00000 0.00058 0.00058 1.66034 D1 -1.99434 -0.00042 0.00000 -0.02286 -0.02292 -2.01726 D2 0.83319 0.00064 0.00000 0.03152 0.03158 0.86477 D3 2.84644 0.00098 0.00000 0.05157 0.05160 2.89804 D4 1.62608 0.00023 0.00000 -0.00018 -0.00018 1.62590 Item Value Threshold Converged? Maximum Force 0.000985 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.023053 0.001800 NO RMS Displacement 0.009360 0.001200 NO Predicted change in Energy=-4.178719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000381 0.014451 -0.006587 2 7 0 -0.004374 0.005876 1.293541 3 1 0 0.876641 -0.001405 -0.517958 4 1 0 -0.834885 -0.184455 -0.552830 5 1 0 0.255224 -1.494574 1.825060 6 1 0 -0.529704 -1.032572 1.748808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.300162 0.000000 3 H 1.015343 2.014391 0.000000 4 H 1.017026 2.033485 1.721641 0.000000 5 H 2.386927 1.612840 2.847007 2.925595 0.000000 6 H 2.111362 1.249646 2.859955 2.471836 0.913986 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.664168 0.035968 0.003218 2 7 0 0.583138 -0.317698 -0.094610 3 1 0 -1.182200 -0.138320 0.858897 4 1 0 -1.098751 0.678935 -0.654106 5 1 0 1.511975 0.760984 0.663652 6 1 0 1.336188 0.670508 -0.228696 --------------------------------------------------------------------- Rotational constants (GHZ): 113.3754283 25.8223552 24.6296512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1138993735 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 3.98D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.004092 -0.000397 0.000004 Ang= -0.47 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=19242797. 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) = -111.787501543 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0038 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 0.000242140 -0.001026830 -0.000578487 2 7 0.000135326 0.000948523 -0.000290769 3 1 0.000082063 0.000494869 0.000110291 4 1 -0.000244366 0.000423197 0.000238777 5 1 -0.001222557 0.000400911 0.000221047 6 1 0.001007395 -0.001240670 0.000299141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240670 RMS 0.000639343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234179 RMS 0.000524895 Search for a saddle point. Step number 7 out of a maximum of 24 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 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60354 R2 0.01723 0.44704 R3 0.01600 -0.00284 0.44409 R4 0.09581 -0.01446 -0.01366 0.07890 R5 0.02575 -0.00285 -0.00437 0.04301 0.18441 A1 0.01153 -0.00058 -0.00111 -0.00721 -0.00165 A2 0.02804 -0.00243 -0.00280 -0.01368 0.00841 A3 -0.03350 0.00509 0.00547 0.02005 0.00080 A4 -0.00774 0.00265 0.00084 0.00653 -0.03364 A5 0.08796 -0.01401 -0.01292 -0.13292 0.04157 D1 -0.00344 -0.00105 -0.00023 -0.00337 0.02292 D2 0.00697 0.00257 0.00213 -0.00681 0.01766 D3 0.01817 0.00326 0.00180 -0.00509 -0.00070 D4 0.00202 -0.00450 -0.00139 0.00835 -0.03468 A1 A2 A3 A4 A5 A1 0.10909 A2 -0.05495 0.10938 A3 -0.05075 -0.05187 0.09910 A4 0.01141 -0.01970 0.01023 0.32184 A5 -0.00730 -0.01222 0.02042 -0.00077 0.03489 D1 -0.00139 0.01384 -0.01139 -0.00709 -0.00291 D2 0.00198 -0.00028 -0.00052 0.00111 -0.00408 D3 0.00232 0.00838 -0.00801 0.00669 -0.00215 D4 -0.00658 -0.00609 0.01034 0.07760 0.01390 D1 D2 D3 D4 D1 0.02186 D2 0.01370 0.01633 D3 -0.00297 0.00326 0.00812 D4 0.00017 0.00500 0.00188 0.09332 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12279 0.01086 0.02584 0.06647 0.15757 Eigenvalues --- 0.16298 0.18520 0.19697 0.35942 0.44341 Eigenvalues --- 0.44886 0.63616 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 A3 1 0.71132 0.62276 -0.18731 -0.17389 -0.11125 D4 A2 D2 D3 A1 1 -0.08868 0.08014 0.07151 0.05476 0.04119 RFO step: Lambda0=1.160974709D-05 Lambda=-3.59588100D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848552 RMS(Int)= 0.00016035 Iteration 2 RMS(Cart)= 0.00010763 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45695 0.00023 0.00000 0.00203 0.00203 2.45898 R2 1.91872 0.00001 0.00000 -0.00112 -0.00112 1.91760 R3 1.92190 -0.00001 0.00000 -0.00099 -0.00099 1.92091 R4 2.36149 0.00098 0.00000 -0.00605 -0.00605 2.35543 R5 1.72718 -0.00123 0.00000 -0.00240 -0.00240 1.72478 A1 2.10155 0.00005 0.00000 0.00120 0.00097 2.10252 A2 2.13326 -0.00030 0.00000 -0.00104 -0.00128 2.13198 A3 2.02105 0.00036 0.00000 0.00849 0.00827 2.02931 A4 1.95097 0.00041 0.00000 -0.00121 -0.00121 1.94975 A5 1.66034 0.00064 0.00000 -0.01068 -0.01068 1.64966 D1 -2.01726 -0.00033 0.00000 -0.01933 -0.01928 -2.03654 D2 0.86477 0.00027 0.00000 0.02222 0.02217 0.88694 D3 2.89804 0.00046 0.00000 0.03770 0.03780 2.93584 D4 1.62590 0.00035 0.00000 0.00307 0.00307 1.62897 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000525 0.000300 NO Maximum Displacement 0.019784 0.001800 NO RMS Displacement 0.008479 0.001200 NO Predicted change in Energy=-1.220766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001063 0.003982 -0.007802 2 7 0 -0.004910 -0.000008 1.293413 3 1 0 0.878057 0.002013 -0.518283 4 1 0 -0.837397 -0.177176 -0.553185 5 1 0 0.256953 -1.487523 1.826935 6 1 0 -0.531245 -1.033967 1.748957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.301235 0.000000 3 H 1.014748 2.015411 0.000000 4 H 1.016503 2.033310 1.725141 0.000000 5 H 2.378303 1.601849 2.846847 2.929092 0.000000 6 H 2.108765 1.246442 2.863523 2.475415 0.912715 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663608 0.038471 0.006432 2 7 0 0.584472 -0.312477 -0.104670 3 1 0 -1.185658 -0.177342 0.849404 4 1 0 -1.102701 0.687645 -0.640907 5 1 0 1.507815 0.730030 0.686871 6 1 0 1.334494 0.677709 -0.207708 --------------------------------------------------------------------- Rotational constants (GHZ): 114.2725635 25.7962404 24.6650357 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1313076161 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.01D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999863 -0.016543 0.000270 -0.000641 Ang= -1.90 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787514108 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0037 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 -0.000197002 -0.000137465 -0.000285466 2 7 0.000419878 0.000488378 0.000214103 3 1 -0.000006934 0.000033503 -0.000023748 4 1 0.000065280 0.000067881 -0.000075953 5 1 -0.000037719 0.000108662 0.000085079 6 1 -0.000243502 -0.000560959 0.000085985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560959 RMS 0.000237820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556236 RMS 0.000195659 Search for a saddle point. Step number 8 out of a maximum of 24 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 6 7 8 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60824 R2 0.01747 0.44691 R3 0.01590 -0.00301 0.44391 R4 0.09329 -0.01212 -0.01171 0.07078 R5 0.03046 -0.00538 -0.00700 0.06863 0.14701 A1 0.01263 -0.00083 -0.00146 -0.00592 -0.00449 A2 0.03007 -0.00294 -0.00344 -0.00452 -0.00264 A3 -0.03625 0.00561 0.00617 0.00951 0.01135 A4 -0.00204 0.00296 0.00067 0.00099 -0.02375 A5 0.08861 -0.01316 -0.01243 -0.13598 0.04838 D1 0.00203 -0.00109 -0.00074 -0.00060 0.02041 D2 0.00531 0.00268 0.00232 -0.01390 0.01788 D3 0.01279 0.00321 0.00208 -0.01203 -0.00042 D4 -0.00232 -0.00287 0.00022 0.00728 -0.01731 A1 A2 A3 A4 A5 A1 0.10853 A2 -0.05563 0.10633 A3 -0.04989 -0.04934 0.09706 A4 0.01044 -0.01509 0.00708 0.30764 A5 -0.00762 -0.00884 0.01770 -0.00516 0.03528 D1 -0.00203 0.01448 -0.01166 -0.00475 -0.00141 D2 0.00229 -0.00090 0.00034 0.00348 -0.00076 D3 0.00273 0.00710 -0.00675 0.00681 -0.00081 D4 -0.00522 -0.00028 0.00356 0.07659 0.01140 D1 D2 D3 D4 D1 0.02475 D2 0.01797 0.01967 D3 -0.00261 0.00220 0.00698 D4 -0.00166 -0.00012 0.00092 0.09368 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13498 0.00892 0.03343 0.06873 0.13142 Eigenvalues --- 0.16320 0.17432 0.19981 0.33799 0.44324 Eigenvalues --- 0.44883 0.64124 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 -0.68756 -0.63575 0.26203 0.16034 -0.08708 D4 A3 D3 A2 A1 1 0.07541 0.06934 -0.06731 -0.04631 -0.03489 RFO step: Lambda0=5.406260328D-07 Lambda=-2.87367790D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213997 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45898 0.00038 0.00000 0.00092 0.00092 2.45990 R2 1.91760 0.00001 0.00000 -0.00017 -0.00017 1.91743 R3 1.92091 -0.00003 0.00000 -0.00024 -0.00024 1.92068 R4 2.35543 0.00056 0.00000 0.00061 0.00061 2.35604 R5 1.72478 -0.00008 0.00000 0.00033 0.00033 1.72511 A1 2.10252 -0.00003 0.00000 0.00000 -0.00001 2.10251 A2 2.13198 0.00012 0.00000 0.00068 0.00067 2.13265 A3 2.02931 -0.00007 0.00000 0.00061 0.00060 2.02992 A4 1.94975 -0.00006 0.00000 -0.00133 -0.00133 1.94842 A5 1.64966 -0.00006 0.00000 -0.00374 -0.00374 1.64592 D1 -2.03654 -0.00001 0.00000 -0.00317 -0.00317 -2.03971 D2 0.88694 0.00004 0.00000 0.00405 0.00405 0.89099 D3 2.93584 0.00007 0.00000 0.00682 0.00682 2.94266 D4 1.62897 0.00019 0.00000 0.00352 0.00352 1.63249 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.003900 0.001800 NO RMS Displacement 0.002140 0.001200 NO Predicted change in Energy=-1.166574D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001147 0.002225 -0.008025 2 7 0 -0.004669 -0.001069 1.293681 3 1 0 0.878010 0.002121 -0.518559 4 1 0 -0.837785 -0.175112 -0.553708 5 1 0 0.257916 -1.485630 1.828234 6 1 0 -0.532098 -1.035213 1.748412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.301723 0.000000 3 H 1.014660 2.015774 0.000000 4 H 1.016378 2.034016 1.725282 0.000000 5 H 2.377286 1.599569 2.846991 2.931154 0.000000 6 H 2.108482 1.246763 2.864197 2.476484 0.912891 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663624 0.038845 0.007085 2 7 0 0.584910 -0.311359 -0.106957 3 1 0 -1.186096 -0.185323 0.847505 4 1 0 -1.104448 0.689732 -0.637154 5 1 0 1.507841 0.722347 0.691962 6 1 0 1.333703 0.680842 -0.203205 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4254289 25.7801996 24.6612667 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1266578051 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.02D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003798 -0.000043 -0.000181 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787515969 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0038 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 -0.000053760 0.000018263 -0.000146910 2 7 0.000240155 0.000200795 0.000133475 3 1 -0.000007205 -0.000036606 -0.000011972 4 1 0.000028800 -0.000003637 -0.000016764 5 1 0.000055547 0.000152207 -0.000051022 6 1 -0.000263537 -0.000331022 0.000093192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331022 RMS 0.000141390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287232 RMS 0.000117372 Search for a saddle point. Step number 9 out of a maximum of 24 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 6 7 8 9 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60743 R2 0.01774 0.44696 R3 0.01625 -0.00302 0.44383 R4 0.08798 -0.01115 -0.01052 0.06202 R5 0.03282 -0.00529 -0.00727 0.07556 0.14408 A1 0.01323 -0.00084 -0.00158 -0.00546 -0.00475 A2 0.03018 -0.00264 -0.00323 -0.00384 -0.00235 A3 -0.03798 0.00529 0.00606 0.00605 0.01096 A4 0.00431 0.00257 -0.00014 0.00500 -0.02432 A5 0.09902 -0.01363 -0.01379 -0.12224 0.04395 D1 0.00619 -0.00093 -0.00102 0.00368 0.02065 D2 -0.00127 0.00251 0.00262 -0.02466 0.01780 D3 0.00335 0.00287 0.00245 -0.02554 -0.00092 D4 -0.00793 -0.00274 0.00085 -0.00277 -0.01351 A1 A2 A3 A4 A5 A1 0.10826 A2 -0.05555 0.10652 A3 -0.05007 -0.05000 0.09829 A4 0.00974 -0.01387 0.00736 0.29964 A5 -0.00822 -0.00680 0.01888 -0.01237 0.01770 D1 -0.00227 0.01539 -0.01342 -0.00546 -0.00552 D2 0.00162 -0.00239 0.00234 0.00717 0.01142 D3 0.00213 0.00520 -0.00370 0.01121 0.01432 D4 -0.00468 -0.00037 0.00435 0.07949 0.01916 D1 D2 D3 D4 D1 0.02790 D2 0.01497 0.02143 D3 -0.00828 0.00600 0.01478 D4 -0.00162 0.00360 0.00433 0.08878 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13583 0.01035 0.03261 0.06030 0.12520 Eigenvalues --- 0.16288 0.16793 0.19688 0.33267 0.44314 Eigenvalues --- 0.44883 0.64231 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D4 1 -0.69961 -0.62486 0.26401 0.16396 0.07767 D2 A3 D3 A2 D1 1 -0.06906 0.06836 -0.04049 -0.04028 -0.03872 RFO step: Lambda0=2.955758224D-08 Lambda=-2.27588706D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242647 RMS(Int)= 0.00000912 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45990 0.00018 0.00000 0.00058 0.00058 2.46048 R2 1.91743 -0.00000 0.00000 -0.00014 -0.00014 1.91729 R3 1.92068 -0.00001 0.00000 -0.00021 -0.00021 1.92047 R4 2.35604 0.00025 0.00000 0.00351 0.00351 2.35955 R5 1.72511 -0.00003 0.00000 -0.00199 -0.00199 1.72312 A1 2.10251 -0.00000 0.00000 0.00016 0.00016 2.10267 A2 2.13265 0.00003 0.00000 0.00010 0.00009 2.13274 A3 2.02992 -0.00003 0.00000 0.00090 0.00089 2.03080 A4 1.94842 -0.00010 0.00000 -0.00162 -0.00162 1.94680 A5 1.64592 -0.00029 0.00000 -0.00379 -0.00379 1.64213 D1 -2.03971 0.00004 0.00000 -0.00009 -0.00009 -2.03980 D2 0.89099 0.00001 0.00000 0.00666 0.00666 0.89764 D3 2.94266 -0.00002 0.00000 0.00628 0.00628 2.94894 D4 1.63249 0.00002 0.00000 0.00175 0.00175 1.63424 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.004656 0.001800 NO RMS Displacement 0.002425 0.001200 NO Predicted change in Energy=-1.123160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001272 0.000722 -0.008259 2 7 0 -0.005093 -0.001124 1.293753 3 1 0 0.878205 0.001233 -0.518521 4 1 0 -0.838242 -0.172649 -0.554113 5 1 0 0.258903 -1.483235 1.828957 6 1 0 -0.532525 -1.037626 1.748217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302029 0.000000 3 H 1.014584 2.016076 0.000000 4 H 1.016267 2.034248 1.725599 0.000000 5 H 2.375682 1.597745 2.845669 2.932641 0.000000 6 H 2.109103 1.248622 2.864872 2.478381 0.911836 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663550 0.039273 0.007565 2 7 0 0.585115 -0.311238 -0.107569 3 1 0 -1.186035 -0.186556 0.847441 4 1 0 -1.105835 0.687320 -0.638359 5 1 0 1.507130 0.719401 0.692719 6 1 0 1.333786 0.683586 -0.201772 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4331148 25.7714452 24.6608486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1213279039 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000555 -0.000020 -0.000129 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787517572 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0038 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 0.000021451 0.000195409 0.000155901 2 7 0.000151232 0.000096861 -0.000163094 3 1 -0.000001884 -0.000074512 -0.000048369 4 1 0.000008255 -0.000065437 -0.000036008 5 1 0.000039288 0.000122437 -0.000072794 6 1 -0.000218342 -0.000274758 0.000164364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274758 RMS 0.000130673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246140 RMS 0.000099298 Search for a saddle point. Step number 10 out of a maximum of 24 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 6 7 8 9 10 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60910 R2 0.01715 0.44706 R3 0.01561 -0.00292 0.44394 R4 0.08407 -0.01146 -0.01054 0.04016 R5 0.03125 -0.00464 -0.00671 0.08218 0.14284 A1 0.01337 -0.00080 -0.00158 -0.00660 -0.00400 A2 0.03047 -0.00242 -0.00307 -0.00409 -0.00167 A3 -0.03566 0.00483 0.00553 0.00758 0.00929 A4 0.00486 0.00282 0.00004 0.00670 -0.02283 A5 0.10308 -0.01321 -0.01382 -0.10171 0.03822 D1 0.00278 -0.00113 -0.00094 -0.00457 0.02145 D2 0.00456 0.00110 0.00104 -0.03312 0.01732 D3 0.01199 0.00167 0.00078 -0.02605 -0.00210 D4 -0.00717 -0.00311 0.00054 -0.00549 -0.01328 A1 A2 A3 A4 A5 A1 0.10809 A2 -0.05542 0.10685 A3 -0.05042 -0.05033 0.09926 A4 0.00971 -0.01332 0.00587 0.29774 A5 -0.00729 -0.00599 0.01720 -0.01446 -0.00093 D1 -0.00258 0.01475 -0.01222 -0.00351 0.00148 D2 -0.00028 -0.00325 0.00588 0.00461 0.02129 D3 0.00056 0.00531 -0.00172 0.00729 0.01733 D4 -0.00498 -0.00058 0.00548 0.07883 0.02122 D1 D2 D3 D4 D1 0.02568 D2 0.01498 0.02792 D3 -0.00663 0.01183 0.01856 D4 -0.00071 0.00800 0.00754 0.08890 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13577 0.00880 0.02700 0.05730 0.12087 Eigenvalues --- 0.15657 0.16358 0.19114 0.32990 0.44323 Eigenvalues --- 0.44884 0.64352 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D4 1 0.69358 0.63009 -0.26765 -0.16476 -0.07717 A3 D2 D1 A2 D3 1 -0.06870 0.06749 0.03993 0.03913 0.03742 RFO step: Lambda0=1.879045392D-10 Lambda=-2.01792527D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00304817 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46048 -0.00007 0.00000 0.00029 0.00029 2.46077 R2 1.91729 0.00002 0.00000 -0.00006 -0.00006 1.91722 R3 1.92047 0.00002 0.00000 -0.00009 -0.00009 1.92037 R4 2.35955 0.00024 0.00000 0.00427 0.00427 2.36382 R5 1.72312 -0.00003 0.00000 -0.00244 -0.00244 1.72068 A1 2.10267 0.00003 0.00000 0.00036 0.00036 2.10303 A2 2.13274 0.00001 0.00000 -0.00017 -0.00018 2.13256 A3 2.03080 -0.00006 0.00000 0.00050 0.00050 2.03130 A4 1.94680 0.00003 0.00000 -0.00085 -0.00085 1.94595 A5 1.64213 -0.00025 0.00000 -0.00564 -0.00564 1.63648 D1 -2.03980 0.00005 0.00000 0.00244 0.00244 -2.03736 D2 0.89764 -0.00003 0.00000 0.00657 0.00657 0.90421 D3 2.94894 -0.00007 0.00000 0.00382 0.00382 2.95277 D4 1.63424 -0.00003 0.00000 0.00073 0.00073 1.63497 Item Value Threshold Converged? Maximum Force 0.000246 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006335 0.001800 NO RMS Displacement 0.003047 0.001200 NO Predicted change in Energy=-1.008868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001376 -0.000270 -0.008292 2 7 0 -0.006023 -0.001274 1.293868 3 1 0 0.878502 -0.000701 -0.518157 4 1 0 -0.838590 -0.169935 -0.554524 5 1 0 0.260393 -1.479882 1.828713 6 1 0 -0.533138 -1.040617 1.748426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302181 0.000000 3 H 1.014550 2.016388 0.000000 4 H 1.016218 2.034249 1.725794 0.000000 5 H 2.372958 1.594779 2.842153 2.933180 0.000000 6 H 2.110470 1.250882 2.865580 2.480921 0.910545 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663469 0.039392 0.007862 2 7 0 0.585332 -0.311056 -0.107711 3 1 0 -1.185551 -0.185153 0.848292 4 1 0 -1.107163 0.683652 -0.640801 5 1 0 1.505173 0.716855 0.692669 6 1 0 1.334502 0.686294 -0.201215 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4846618 25.7657541 24.6684482 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1193312697 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.03D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000281 0.000029 -0.000165 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787519080 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0038 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 0.000002527 0.000272339 0.000194059 2 7 0.000147508 0.000039287 -0.000170630 3 1 -0.000003436 -0.000081487 -0.000057344 4 1 0.000020016 -0.000111458 -0.000046927 5 1 0.000041129 0.000084263 -0.000067181 6 1 -0.000207744 -0.000202944 0.000148022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272339 RMS 0.000130974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197937 RMS 0.000089968 Search for a saddle point. Step number 11 out of a maximum of 24 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 6 7 8 9 10 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60924 R2 0.01699 0.44700 R3 0.01542 -0.00297 0.44388 R4 0.08617 -0.01285 -0.01186 0.02112 R5 0.03046 -0.00429 -0.00644 0.08445 0.14291 A1 0.01400 -0.00092 -0.00174 -0.00868 -0.00357 A2 0.03136 -0.00233 -0.00306 -0.00515 -0.00082 A3 -0.03536 0.00490 0.00557 0.01219 0.00807 A4 0.00502 0.00302 0.00019 0.00683 -0.02220 A5 0.09983 -0.01136 -0.01209 -0.08113 0.03672 D1 0.00297 -0.00195 -0.00164 -0.01210 0.02106 D2 0.01033 0.00023 -0.00005 -0.03355 0.01666 D3 0.01725 0.00151 0.00025 -0.02007 -0.00226 D4 -0.00501 -0.00327 0.00029 -0.00418 -0.01309 A1 A2 A3 A4 A5 A1 0.10777 A2 -0.05541 0.10718 A3 -0.05018 -0.05042 0.09884 A4 0.00966 -0.01313 0.00509 0.29723 A5 -0.00486 -0.00445 0.01133 -0.01397 -0.02318 D1 -0.00356 0.01381 -0.00969 -0.00338 0.00892 D2 -0.00146 -0.00410 0.00793 0.00175 0.01989 D3 0.00026 0.00574 -0.00225 0.00460 0.00986 D4 -0.00510 -0.00053 0.00555 0.07722 0.01854 D1 D2 D3 D4 D1 0.02464 D2 0.01881 0.03491 D3 -0.00265 0.01478 0.01782 D4 0.00182 0.01078 0.00797 0.08878 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13609 0.00832 0.02059 0.05597 0.11302 Eigenvalues --- 0.14236 0.16327 0.18699 0.32813 0.44310 Eigenvalues --- 0.44883 0.64357 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 0.69356 0.62876 -0.26929 -0.16429 0.07686 D4 A3 D3 A2 D1 1 -0.07238 -0.06663 0.04880 0.03901 0.03677 RFO step: Lambda0=1.045020681D-09 Lambda=-2.09220890D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00353796 RMS(Int)= 0.00001834 Iteration 2 RMS(Cart)= 0.00001357 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46077 -0.00009 0.00000 0.00026 0.00026 2.46102 R2 1.91722 0.00003 0.00000 0.00003 0.00003 1.91725 R3 1.92037 0.00003 0.00000 -0.00001 -0.00001 1.92036 R4 2.36382 0.00020 0.00000 0.00542 0.00542 2.36924 R5 1.72068 -0.00001 0.00000 -0.00294 -0.00294 1.71774 A1 2.10303 0.00003 0.00000 0.00045 0.00045 2.10348 A2 2.13256 0.00002 0.00000 -0.00029 -0.00029 2.13228 A3 2.03130 -0.00007 0.00000 -0.00013 -0.00013 2.03117 A4 1.94595 0.00003 0.00000 -0.00073 -0.00073 1.94522 A5 1.63648 -0.00019 0.00000 -0.00691 -0.00691 1.62957 D1 -2.03736 0.00003 0.00000 0.00502 0.00502 -2.03234 D2 0.90421 -0.00008 0.00000 0.00522 0.00522 0.90943 D3 2.95277 -0.00010 0.00000 0.00017 0.00017 2.95294 D4 1.63497 -0.00005 0.00000 0.00065 0.00065 1.63562 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007485 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-1.045582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001426 -0.000389 -0.008122 2 7 0 -0.007092 -0.001200 1.294167 3 1 0 0.878766 -0.003560 -0.517638 4 1 0 -0.838768 -0.167420 -0.554804 5 1 0 0.262090 -1.475921 1.827805 6 1 0 -0.533901 -1.044189 1.748627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302317 0.000000 3 H 1.014566 2.016777 0.000000 4 H 1.016211 2.034209 1.725733 0.000000 5 H 2.369762 1.591236 2.837119 2.932727 0.000000 6 H 2.112406 1.253749 2.866094 2.483437 0.908990 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663456 0.039153 0.007878 2 7 0 0.585602 -0.311035 -0.107237 3 1 0 -1.184704 -0.180754 0.850069 4 1 0 -1.108244 0.679210 -0.644177 5 1 0 1.502479 0.715409 0.691376 6 1 0 1.335446 0.689309 -0.201754 --------------------------------------------------------------------- Rotational constants (GHZ): 114.5213299 25.7614259 24.6771962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1169148788 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001267 0.000061 -0.000192 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787520561 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0038 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 -0.000026703 0.000258711 0.000127397 2 7 0.000135601 -0.000002041 -0.000106818 3 1 -0.000003654 -0.000060159 -0.000039213 4 1 0.000030278 -0.000122888 -0.000036696 5 1 0.000040094 0.000036935 -0.000050668 6 1 -0.000175616 -0.000110559 0.000105998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258711 RMS 0.000104363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137972 RMS 0.000067545 Search for a saddle point. Step number 12 out of a maximum of 24 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 6 7 8 9 10 11 12 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60761 R2 0.01737 0.44683 R3 0.01582 -0.00317 0.44367 R4 0.08906 -0.01398 -0.01293 0.00966 R5 0.03167 -0.00440 -0.00673 0.08435 0.14394 A1 0.01494 -0.00112 -0.00199 -0.01002 -0.00384 A2 0.03263 -0.00234 -0.00314 -0.00633 -0.00004 A3 -0.03707 0.00533 0.00605 0.01633 0.00773 A4 0.00570 0.00299 0.00009 0.00641 -0.02251 A5 0.09529 -0.00982 -0.01060 -0.06902 0.03746 D1 0.00421 -0.00262 -0.00222 -0.01632 0.02037 D2 0.01060 0.00077 0.00052 -0.02864 0.01638 D3 0.01661 0.00247 0.00110 -0.01203 -0.00183 D4 -0.00384 -0.00316 0.00034 -0.00198 -0.01270 A1 A2 A3 A4 A5 A1 0.10749 A2 -0.05548 0.10740 A3 -0.04961 -0.05021 0.09736 A4 0.00947 -0.01304 0.00517 0.29683 A5 -0.00314 -0.00280 0.00612 -0.01244 -0.03533 D1 -0.00429 0.01279 -0.00779 -0.00428 0.01173 D2 -0.00083 -0.00444 0.00645 0.00113 0.01198 D3 0.00137 0.00673 -0.00543 0.00479 0.00043 D4 -0.00501 -0.00044 0.00486 0.07607 0.01482 D1 D2 D3 D4 D1 0.02645 D2 0.02386 0.03487 D3 -0.00005 0.01037 0.01164 D4 0.00457 0.01084 0.00567 0.08819 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13580 0.00852 0.01414 0.05506 0.09973 Eigenvalues --- 0.13504 0.16317 0.18578 0.32710 0.44277 Eigenvalues --- 0.44882 0.64235 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 -0.69378 -0.62733 0.26994 0.16271 -0.08873 D4 A3 D3 A2 D1 1 0.06604 0.06410 -0.05818 -0.03885 -0.03840 RFO step: Lambda0=3.260742509D-10 Lambda=-1.54192157D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253395 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46102 -0.00005 0.00000 0.00020 0.00020 2.46122 R2 1.91725 0.00002 0.00000 0.00011 0.00011 1.91736 R3 1.92036 0.00001 0.00000 0.00006 0.00006 1.92042 R4 2.36924 0.00014 0.00000 0.00429 0.00429 2.37353 R5 1.71774 0.00001 0.00000 -0.00215 -0.00215 1.71559 A1 2.10348 0.00002 0.00000 0.00018 0.00017 2.10365 A2 2.13228 0.00003 0.00000 -0.00032 -0.00032 2.13196 A3 2.03117 -0.00006 0.00000 -0.00072 -0.00072 2.03045 A4 1.94522 0.00002 0.00000 -0.00031 -0.00031 1.94491 A5 1.62957 -0.00011 0.00000 -0.00475 -0.00475 1.62482 D1 -2.03234 0.00000 0.00000 0.00581 0.00581 -2.02653 D2 0.90943 -0.00011 0.00000 0.00054 0.00054 0.90998 D3 2.95294 -0.00009 0.00000 -0.00494 -0.00494 2.94800 D4 1.63562 -0.00005 0.00000 0.00028 0.00028 1.63591 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004848 0.001800 NO RMS Displacement 0.002533 0.001200 NO Predicted change in Energy=-7.708088D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001369 0.000776 -0.007842 2 7 0 -0.007715 -0.000753 1.294547 3 1 0 0.878868 -0.006104 -0.517166 4 1 0 -0.838664 -0.166584 -0.554723 5 1 0 0.263098 -1.473356 1.826550 6 1 0 -0.534435 -1.046659 1.748669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302422 0.000000 3 H 1.014624 2.017018 0.000000 4 H 1.016240 2.034152 1.725422 0.000000 5 H 2.367818 1.589002 2.832845 2.931210 0.000000 6 H 2.114128 1.256017 2.866041 2.484492 0.907852 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663582 0.038576 0.007505 2 7 0 0.585803 -0.311312 -0.106158 3 1 0 -1.183745 -0.174609 0.852162 4 1 0 -1.108350 0.676142 -0.647044 5 1 0 1.500364 0.716427 0.688988 6 1 0 1.336190 0.691193 -0.203539 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4953850 25.7600671 24.6805859 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1136944733 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001973 0.000064 -0.000120 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787521600 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0038 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 -0.000030635 0.000138853 0.000068821 2 7 0.000096004 -0.000002530 -0.000065638 3 1 -0.000003511 -0.000015209 -0.000017539 4 1 0.000025295 -0.000080178 -0.000021237 5 1 0.000023092 0.000001674 -0.000027416 6 1 -0.000110245 -0.000042610 0.000063009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138853 RMS 0.000060454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084586 RMS 0.000040719 Search for a saddle point. Step number 13 out of a maximum of 24 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 6 7 8 9 10 11 12 13 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60613 R2 0.01786 0.44671 R3 0.01631 -0.00331 0.44350 R4 0.09110 -0.01429 -0.01319 0.00382 R5 0.03343 -0.00466 -0.00713 0.08372 0.14498 A1 0.01584 -0.00122 -0.00216 -0.01024 -0.00423 A2 0.03384 -0.00236 -0.00320 -0.00719 0.00039 A3 -0.03898 0.00562 0.00635 0.01853 0.00790 A4 0.00715 0.00285 -0.00019 0.00619 -0.02286 A5 0.09261 -0.00948 -0.01032 -0.06468 0.03861 D1 0.00454 -0.00266 -0.00215 -0.01830 0.01999 D2 0.00795 0.00167 0.00146 -0.02424 0.01701 D3 0.01434 0.00324 0.00173 -0.00611 -0.00081 D4 -0.00392 -0.00298 0.00050 -0.00077 -0.01213 A1 A2 A3 A4 A5 A1 0.10734 A2 -0.05546 0.10742 A3 -0.04934 -0.04980 0.09612 A4 0.00916 -0.01286 0.00548 0.29601 A5 -0.00295 -0.00166 0.00398 -0.01151 -0.03729 D1 -0.00435 0.01203 -0.00758 -0.00514 0.01087 D2 0.00008 -0.00388 0.00374 0.00186 0.00671 D3 0.00216 0.00833 -0.00833 0.00619 -0.00371 D4 -0.00489 -0.00024 0.00395 0.07546 0.01273 D1 D2 D3 D4 D1 0.02981 D2 0.02556 0.02899 D3 -0.00188 0.00356 0.00717 D4 0.00613 0.00894 0.00245 0.08736 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13522 0.00906 0.00989 0.05428 0.08985 Eigenvalues --- 0.13298 0.16305 0.18546 0.32604 0.44252 Eigenvalues --- 0.44881 0.64157 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 -0.68732 -0.63301 0.27215 0.16138 -0.09519 A3 D4 D3 D1 A2 1 0.06418 0.06122 -0.05435 -0.04915 -0.03835 RFO step: Lambda0=3.183969713D-09 Lambda=-6.15974527D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00103168 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46122 -0.00003 0.00000 0.00002 0.00002 2.46124 R2 1.91736 0.00001 0.00000 0.00010 0.00010 1.91746 R3 1.92042 0.00000 0.00000 0.00007 0.00007 1.92049 R4 2.37353 0.00008 0.00000 0.00125 0.00125 2.37478 R5 1.71559 0.00002 0.00000 -0.00033 -0.00033 1.71526 A1 2.10365 0.00000 0.00000 -0.00009 -0.00009 2.10356 A2 2.13196 0.00002 0.00000 -0.00009 -0.00010 2.13186 A3 2.03045 -0.00003 0.00000 -0.00075 -0.00076 2.02970 A4 1.94491 0.00002 0.00000 0.00020 0.00020 1.94512 A5 1.62482 -0.00004 0.00000 -0.00095 -0.00095 1.62388 D1 -2.02653 -0.00003 0.00000 0.00261 0.00262 -2.02392 D2 0.90998 -0.00008 0.00000 -0.00299 -0.00299 0.90699 D3 2.94800 -0.00005 0.00000 -0.00522 -0.00522 2.94278 D4 1.63591 -0.00004 0.00000 -0.00021 -0.00021 1.63569 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002406 0.001800 NO RMS Displacement 0.001032 0.001200 YES Predicted change in Energy=-3.064046D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001300 0.002049 -0.007639 2 7 0 -0.007606 -0.000375 1.294761 3 1 0 0.878798 -0.006884 -0.517039 4 1 0 -0.838409 -0.167361 -0.554457 5 1 0 0.263079 -1.473121 1.825696 6 1 0 -0.534642 -1.046988 1.748712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302433 0.000000 3 H 1.014677 2.017021 0.000000 4 H 1.016278 2.034139 1.725094 0.000000 5 H 2.367651 1.588755 2.831495 2.929746 0.000000 6 H 2.114825 1.256677 2.865877 2.484070 0.907675 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663713 0.038117 0.007119 2 7 0 0.585844 -0.311520 -0.105540 3 1 0 -1.183355 -0.171763 0.852986 4 1 0 -1.107762 0.676348 -0.647328 5 1 0 1.499705 0.717785 0.687891 6 1 0 1.336490 0.691453 -0.204601 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4514293 25.7617323 24.6789008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1119573049 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000846 0.000043 -0.000004 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=19242797. 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) = -111.787521957 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0038 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 -0.000016726 0.000018308 0.000016650 2 7 0.000035509 0.000006757 -0.000025644 3 1 0.000000638 0.000008993 -0.000000087 4 1 0.000009589 -0.000019278 -0.000004364 5 1 0.000002736 -0.000005251 -0.000007853 6 1 -0.000031747 -0.000009529 0.000021297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035509 RMS 0.000016782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029053 RMS 0.000013757 Search for a saddle point. Step number 14 out of a maximum of 24 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 6 7 8 9 10 11 12 13 14 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60578 R2 0.01821 0.44669 R3 0.01668 -0.00334 0.44342 R4 0.09141 -0.01438 -0.01314 0.00269 R5 0.03530 -0.00470 -0.00725 0.08243 0.14528 A1 0.01658 -0.00123 -0.00225 -0.00993 -0.00434 A2 0.03462 -0.00232 -0.00313 -0.00773 0.00024 A3 -0.04012 0.00562 0.00630 0.01927 0.00831 A4 0.00878 0.00272 -0.00049 0.00664 -0.02316 A5 0.09188 -0.00963 -0.01060 -0.06421 0.03900 D1 0.00435 -0.00249 -0.00186 -0.01883 0.02124 D2 0.00596 0.00193 0.00157 -0.02119 0.01825 D3 0.01339 0.00328 0.00143 -0.00293 -0.00060 D4 -0.00416 -0.00285 0.00058 -0.00033 -0.01135 A1 A2 A3 A4 A5 A1 0.10723 A2 -0.05532 0.10714 A3 -0.04949 -0.04934 0.09565 A4 0.00882 -0.01260 0.00560 0.29510 A5 -0.00340 -0.00124 0.00392 -0.01152 -0.03644 D1 -0.00401 0.01240 -0.00889 -0.00559 0.00998 D2 0.00004 -0.00273 0.00223 0.00254 0.00602 D3 0.00175 0.00941 -0.00877 0.00717 -0.00379 D4 -0.00486 0.00027 0.00320 0.07507 0.01217 D1 D2 D3 D4 D1 0.03012 D2 0.02340 0.02411 D3 -0.00433 0.00107 0.00711 D4 0.00558 0.00676 0.00088 0.08612 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13406 0.00842 0.00984 0.05369 0.08412 Eigenvalues --- 0.13246 0.16287 0.18512 0.32494 0.44238 Eigenvalues --- 0.44881 0.64181 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 -0.68657 -0.63545 0.27115 0.16067 -0.08921 A3 D4 D1 D3 A2 1 0.06662 0.05919 -0.05790 -0.04094 -0.03798 RFO step: Lambda0=2.117824985D-09 Lambda=-5.20126185D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047581 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46124 -0.00001 0.00000 -0.00004 -0.00004 2.46120 R2 1.91746 0.00000 0.00000 0.00002 0.00002 1.91748 R3 1.92049 -0.00000 0.00000 0.00001 0.00001 1.92050 R4 2.37478 0.00003 0.00000 -0.00034 -0.00034 2.37443 R5 1.71526 0.00000 0.00000 0.00034 0.00034 1.71560 A1 2.10356 -0.00000 0.00000 -0.00009 -0.00009 2.10347 A2 2.13186 0.00001 0.00000 0.00007 0.00007 2.13193 A3 2.02970 -0.00001 0.00000 -0.00016 -0.00016 2.02954 A4 1.94512 0.00001 0.00000 0.00017 0.00017 1.94529 A5 1.62388 0.00000 0.00000 0.00049 0.00049 1.62437 D1 -2.02392 -0.00002 0.00000 -0.00035 -0.00035 -2.02427 D2 0.90699 -0.00003 0.00000 -0.00140 -0.00140 0.90559 D3 2.94278 -0.00001 0.00000 -0.00096 -0.00096 2.94182 D4 1.63569 -0.00001 0.00000 -0.00021 -0.00021 1.63549 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000971 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-2.494751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0147 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0163 -DE/DX = 0.0 ! ! R4 R(2,6) 1.2567 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.5251 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.1464 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2931 -DE/DX = 0.0 ! ! A4 A(1,2,6) 111.447 -DE/DX = 0.0 ! ! A5 A(2,6,5) 93.0412 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -115.962 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 51.9665 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 168.609 -DE/DX = 0.0 ! ! D4 D(1,2,6,5) 93.7184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001300 0.002049 -0.007639 2 7 0 -0.007606 -0.000375 1.294761 3 1 0 0.878798 -0.006884 -0.517039 4 1 0 -0.838409 -0.167361 -0.554457 5 1 0 0.263079 -1.473121 1.825696 6 1 0 -0.534642 -1.046988 1.748712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302433 0.000000 3 H 1.014677 2.017021 0.000000 4 H 1.016278 2.034139 1.725094 0.000000 5 H 2.367651 1.588755 2.831495 2.929746 0.000000 6 H 2.114825 1.256677 2.865877 2.484070 0.907675 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663713 0.038117 0.007119 2 7 0 0.585844 -0.311520 -0.105540 3 1 0 -1.183355 -0.171763 0.852986 4 1 0 -1.107762 0.676348 -0.647328 5 1 0 1.499705 0.717785 0.687891 6 1 0 1.336490 0.691453 -0.204601 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4514293 25.7617323 24.6789008 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37168 -14.35060 -1.00149 -0.72986 -0.55808 Alpha occ. eigenvalues -- -0.53653 -0.38646 -0.27364 -0.24179 Alpha virt. eigenvalues -- -0.04550 0.01061 0.05067 0.08834 0.10561 Alpha virt. eigenvalues -- 0.11449 0.12729 0.13529 0.15157 0.18152 Alpha virt. eigenvalues -- 0.22281 0.23053 0.30211 0.34073 0.45372 Alpha virt. eigenvalues -- 0.50990 0.56252 0.65347 0.69837 0.70678 Alpha virt. eigenvalues -- 0.73766 0.80222 0.83066 0.83537 0.86263 Alpha virt. eigenvalues -- 0.92420 1.01946 1.14085 1.23580 1.28004 Alpha virt. eigenvalues -- 1.32664 1.35663 1.40350 1.56230 1.63943 Alpha virt. eigenvalues -- 1.69796 1.75877 1.81712 1.85846 1.90200 Alpha virt. eigenvalues -- 1.98055 2.00186 2.18113 2.27234 2.39054 Alpha virt. eigenvalues -- 2.47605 2.58977 2.74912 2.77406 2.80407 Alpha virt. eigenvalues -- 2.92692 3.74111 3.92317 3.94461 4.19120 Alpha virt. eigenvalues -- 4.69694 4.74506 4.76326 4.78362 4.84950 Alpha virt. eigenvalues -- 4.92263 4.94555 4.96248 5.01739 5.19076 Alpha virt. eigenvalues -- 5.23418 5.68522 35.42506 35.56186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.601045 -0.172847 0.304252 0.354498 0.110538 0.059996 2 N -0.172847 7.900140 -0.003357 -0.027298 -0.312109 -0.116870 3 H 0.304252 -0.003357 0.566709 -0.079192 -0.025637 0.011734 4 H 0.354498 -0.027298 -0.079192 0.560879 0.008708 -0.029365 5 H 0.110538 -0.312109 -0.025637 0.008708 0.943371 0.296820 6 H 0.059996 -0.116870 0.011734 -0.029365 0.296820 0.668117 Mulliken charges: 1 1 N -0.257481 2 N -0.267659 3 H 0.225491 4 H 0.211770 5 H -0.021691 6 H 0.109570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.179780 2 N -0.179780 Electronic spatial extent (au): = 88.4137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2188 Y= 1.8115 Z= 0.2309 Tot= 2.8736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0479 YY= -14.9084 ZZ= -13.8302 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8809 YY= -0.9795 ZZ= 0.0986 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1017 YYY= 0.9403 ZZZ= 0.2656 XYY= -2.5109 XXY= 2.0246 XXZ= 0.0140 XZZ= -3.9343 YZZ= 0.5921 YYZ= -1.1218 XYZ= 1.0393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.0312 YYYY= -27.6185 ZZZZ= -22.7072 XXXY= -2.2023 XXXZ= -3.8200 YYYX= -1.5390 YYYZ= -1.6070 ZZZX= -2.1772 ZZZY= -1.8229 XXYY= -18.0442 XXZZ= -15.3742 YYZZ= -8.1289 XXYZ= -2.2339 YYXZ= -0.6440 ZZXY= -0.3422 N-N= 4.111195730495D+01 E-N=-3.434215890186D+02 KE= 1.113684872414D+02 B after Tr= 0.000926 -0.001150 0.005219 Rot= 0.999998 0.000004 -0.001619 0.001540 Ang= 0.26 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 Variables: B1=1.30243273 B2=1.01467702 B3=1.01627779 B4=1.58875548 B5=1.25667694 A1=120.52513241 A2=122.14643585 A3=109.55641637 A4=111.44700946 D1=167.9285009 D2=-78.79368452 D3=-115.96202903 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\FTS\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\H4N2 TS2 hydrazine formation\\0,1\N,0.0013004892,0.0020494633,-0.007639024 9\N,-0.0076062364,-0.0003747747,1.2947609924\H,0.8787978912,-0.0068844 874,-0.5170386116\H,-0.8384085812,-0.1673606316,-0.5544565911\H,0.2630 791042,-1.4731209908,1.8256960329\H,-0.5346415635,-1.0469878675,1.7487 122357\\Version=ES64L-G16RevC.01\State=1-A\HF=-111.787522\RMSD=1.303e- 09\RMSF=1.678e-05\Dipole=-0.1730782,-0.4116396,-1.0386431\Quadrupole=0 .5931669,-0.9943232,0.4011563,0.420573,-0.5453408,-0.5826535\PG=C01 [X (H4N2)]\\@ The archive entry for this job was punched. LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 5 minutes 31.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:18:44 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-1704971/395638/Gau-35664.chk" ---------------------------- H4N2 TS2 hydrazine formation ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0013004892,0.0020494633,-0.0076390249 N,0,-0.0076062364,-0.0003747747,1.2947609924 H,0,0.8787978912,-0.0068844874,-0.5170386116 H,0,-0.8384085812,-0.1673606316,-0.5544565911 H,0,0.2630791042,-1.4731209908,1.8256960329 H,0,-0.5346415635,-1.0469878675,1.7487122357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3024 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0147 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0163 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.2567 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9077 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.5251 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.1464 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.2931 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 111.447 calculate D2E/DX2 analytically ! ! A5 A(2,6,5) 93.0412 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -115.962 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 51.9665 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,4) 168.609 calculate D2E/DX2 analytically ! ! D4 D(1,2,6,5) 93.7184 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 0.001300 0.002049 -0.007639 2 7 0 -0.007606 -0.000375 1.294761 3 1 0 0.878798 -0.006884 -0.517039 4 1 0 -0.838409 -0.167361 -0.554457 5 1 0 0.263079 -1.473121 1.825696 6 1 0 -0.534642 -1.046988 1.748712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.302433 0.000000 3 H 1.014677 2.017021 0.000000 4 H 1.016278 2.034139 1.725094 0.000000 5 H 2.367651 1.588755 2.831495 2.929746 0.000000 6 H 2.114825 1.256677 2.865877 2.484070 0.907675 6 6 H 0.000000 Stoichiometry H4N2 Framework group C1[X(H4N2)] Deg. of freedom 12 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 -0.663713 0.038117 0.007119 2 7 0 0.585844 -0.311520 -0.105540 3 1 0 -1.183355 -0.171763 0.852986 4 1 0 -1.107762 0.676348 -0.647328 5 1 0 1.499705 0.717785 0.687891 6 1 0 1.336490 0.691453 -0.204601 --------------------------------------------------------------------- Rotational constants (GHZ): 114.4514293 25.7617323 24.6789008 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 82 symmetry adapted cartesian basis functions of A symmetry. There are 78 symmetry adapted basis functions of A symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1119573049 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 78 RedAO= T EigKep= 4.04D-04 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395638/Gau-35664.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=19242797. 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) = -111.787521957 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.25674670D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=19192318. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.96D-15 4.76D-09 XBig12= 4.85D+01 4.11D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.96D-15 4.76D-09 XBig12= 5.32D+00 7.25D-01. 18 vectors produced by pass 2 Test12= 2.96D-15 4.76D-09 XBig12= 3.39D-02 5.26D-02. 18 vectors produced by pass 3 Test12= 2.96D-15 4.76D-09 XBig12= 7.92D-05 2.72D-03. 18 vectors produced by pass 4 Test12= 2.96D-15 4.76D-09 XBig12= 1.19D-07 6.73D-05. 9 vectors produced by pass 5 Test12= 2.96D-15 4.76D-09 XBig12= 1.30D-10 2.91D-06. 3 vectors produced by pass 6 Test12= 2.96D-15 4.76D-09 XBig12= 1.92D-13 1.40D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 102 with 21 vectors. Isotropic polarizability for W= 0.000000 27.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37168 -14.35060 -1.00149 -0.72986 -0.55808 Alpha occ. eigenvalues -- -0.53653 -0.38646 -0.27364 -0.24179 Alpha virt. eigenvalues -- -0.04550 0.01061 0.05067 0.08834 0.10561 Alpha virt. eigenvalues -- 0.11449 0.12729 0.13529 0.15157 0.18152 Alpha virt. eigenvalues -- 0.22281 0.23053 0.30211 0.34073 0.45372 Alpha virt. eigenvalues -- 0.50990 0.56252 0.65347 0.69837 0.70678 Alpha virt. eigenvalues -- 0.73766 0.80222 0.83066 0.83537 0.86263 Alpha virt. eigenvalues -- 0.92420 1.01946 1.14085 1.23580 1.28004 Alpha virt. eigenvalues -- 1.32664 1.35663 1.40350 1.56230 1.63943 Alpha virt. eigenvalues -- 1.69796 1.75877 1.81712 1.85846 1.90200 Alpha virt. eigenvalues -- 1.98055 2.00186 2.18113 2.27234 2.39054 Alpha virt. eigenvalues -- 2.47605 2.58977 2.74912 2.77406 2.80407 Alpha virt. eigenvalues -- 2.92692 3.74111 3.92317 3.94461 4.19120 Alpha virt. eigenvalues -- 4.69694 4.74506 4.76326 4.78362 4.84950 Alpha virt. eigenvalues -- 4.92263 4.94555 4.96248 5.01739 5.19076 Alpha virt. eigenvalues -- 5.23418 5.68522 35.42506 35.56186 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.601045 -0.172847 0.304252 0.354498 0.110538 0.059996 2 N -0.172847 7.900140 -0.003357 -0.027298 -0.312109 -0.116870 3 H 0.304252 -0.003357 0.566709 -0.079192 -0.025637 0.011734 4 H 0.354498 -0.027298 -0.079192 0.560879 0.008708 -0.029365 5 H 0.110538 -0.312109 -0.025637 0.008708 0.943371 0.296820 6 H 0.059996 -0.116870 0.011734 -0.029365 0.296820 0.668117 Mulliken charges: 1 1 N -0.257481 2 N -0.267659 3 H 0.225491 4 H 0.211770 5 H -0.021691 6 H 0.109570 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.179780 2 N -0.179780 APT charges: 1 1 N -0.315474 2 N 0.203100 3 H 0.173799 4 H 0.114500 5 H -0.236554 6 H 0.060629 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.027175 2 N 0.027175 Electronic spatial extent (au): = 88.4137 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2188 Y= 1.8115 Z= 0.2309 Tot= 2.8736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.0479 YY= -14.9084 ZZ= -13.8302 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8809 YY= -0.9795 ZZ= 0.0986 XY= 0.4992 XZ= -0.7192 YZ= -1.0914 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1017 YYY= 0.9403 ZZZ= 0.2656 XYY= -2.5109 XXY= 2.0246 XXZ= 0.0140 XZZ= -3.9343 YZZ= 0.5921 YYZ= -1.1218 XYZ= 1.0393 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.0312 YYYY= -27.6185 ZZZZ= -22.7072 XXXY= -2.2023 XXXZ= -3.8200 YYYX= -1.5390 YYYZ= -1.6070 ZZZX= -2.1772 ZZZY= -1.8229 XXYY= -18.0442 XXZZ= -15.3742 YYZZ= -8.1289 XXYZ= -2.2339 YYXZ= -0.6440 ZZXY= -0.3422 N-N= 4.111195730495D+01 E-N=-3.434215888455D+02 KE= 1.113684871826D+02 Exact polarizability: 37.506 6.395 22.388 4.945 2.083 23.554 Approx polarizability: 58.983 14.253 34.199 10.315 6.338 33.086 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 ----1408.5161 -11.0911 -6.3652 -0.0003 0.0004 0.0008 Low frequencies --- 3.4642 386.9662 553.1742 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.7592647 15.2200294 20.7562136 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 -- -1408.5161 386.9662 553.1742 Red. masses -- 1.1979 1.0403 1.1966 Frc consts -- 1.4002 0.0918 0.2157 IR Inten -- 301.0697 153.3602 223.3081 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 -0.01 0.00 -0.00 -0.01 -0.03 -0.04 -0.10 -0.06 2 7 -0.09 -0.05 -0.03 -0.01 -0.00 0.04 0.02 0.00 0.00 3 1 -0.03 0.01 0.00 -0.10 -0.37 -0.18 0.23 0.62 0.31 4 1 -0.03 -0.06 -0.05 0.14 0.41 0.28 0.23 0.50 0.33 5 1 0.37 0.50 -0.08 0.30 0.49 -0.09 -0.11 0.09 0.04 6 1 0.43 0.40 0.49 -0.15 -0.39 -0.19 0.00 0.13 0.08 4 5 6 A A A Frequencies -- 887.8552 1065.8031 1283.4028 Red. masses -- 1.3353 1.0305 1.3349 Frc consts -- 0.6202 0.6897 1.2955 IR Inten -- 1.9840 8.9222 16.9321 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.07 -0.04 0.01 -0.01 0.02 0.01 -0.06 0.09 2 7 0.00 0.11 0.04 0.01 -0.03 0.02 -0.02 0.06 -0.09 3 1 -0.01 0.08 0.05 -0.31 0.02 -0.16 -0.43 0.33 -0.07 4 1 -0.11 -0.08 -0.03 0.33 0.12 -0.06 0.52 -0.14 -0.32 5 1 0.80 -0.44 -0.07 0.27 -0.21 -0.24 0.02 0.16 0.26 6 1 0.29 -0.14 -0.04 -0.51 0.56 -0.04 -0.02 -0.41 0.08 7 8 9 A A A Frequencies -- 1321.0508 1331.2339 1688.1550 Red. masses -- 4.1261 1.0944 1.1018 Frc consts -- 4.2426 1.1427 1.8500 IR Inten -- 50.3356 15.6928 5.8686 Atom AN X Y Z X Y Z X Y Z 1 7 -0.32 0.08 0.07 0.02 -0.04 0.02 -0.08 0.02 0.01 2 7 0.33 -0.12 -0.06 -0.04 0.04 0.03 -0.00 -0.00 0.00 3 1 -0.57 0.03 -0.11 -0.25 -0.16 -0.16 0.54 -0.37 0.25 4 1 -0.12 0.10 -0.00 0.26 0.19 0.08 0.58 0.01 -0.39 5 1 0.02 0.33 -0.05 -0.36 -0.19 -0.35 0.02 0.02 -0.01 6 1 0.51 0.15 0.07 0.62 0.15 -0.27 0.05 0.05 0.01 10 11 12 A A A Frequencies -- 2577.9967 3427.0639 3527.1954 Red. masses -- 1.0294 1.0367 1.1076 Frc consts -- 4.0307 7.1735 8.1191 IR Inten -- 199.9739 2.1450 5.1870 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 0.04 -0.08 2 7 -0.03 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.02 -0.01 -0.30 -0.15 0.53 -0.39 -0.17 0.66 4 1 -0.00 -0.02 0.01 -0.32 0.48 -0.52 0.26 -0.39 0.40 5 1 0.15 0.10 0.67 -0.01 -0.01 0.02 -0.00 0.00 0.01 6 1 0.15 0.32 -0.63 -0.01 -0.01 -0.03 -0.01 -0.01 -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 7 and mass 14.00307 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 15.768621 70.055118 73.128914 X 0.994742 0.101505 0.013572 Y -0.097735 0.980552 -0.170191 Z -0.030584 0.167970 0.985318 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.49280 1.23637 1.18440 Rotational constants (GHZ): 114.45143 25.76173 24.67890 1 imaginary frequencies ignored. Zero-point vibrational energy 107962.4 (Joules/Mol) 25.80362 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 556.76 795.89 1277.43 1533.45 1846.53 (Kelvin) 1900.70 1915.35 2428.88 3709.16 4930.78 5074.85 Zero-point correction= 0.041121 (Hartree/Particle) Thermal correction to Energy= 0.044583 Thermal correction to Enthalpy= 0.045527 Thermal correction to Gibbs Free Energy= 0.018346 Sum of electronic and zero-point Energies= -111.746401 Sum of electronic and thermal Energies= -111.742939 Sum of electronic and thermal Enthalpies= -111.741995 Sum of electronic and thermal Free Energies= -111.769176 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 27.976 9.887 57.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 19.030 Vibrational 26.199 3.926 1.851 Vibration 1 0.755 1.498 1.012 Vibration 2 0.909 1.133 0.538 Q Log10(Q) Ln(Q) Total Bot 0.364232D-08 -8.438622 -19.430646 Total V=0 0.298927D+11 10.475566 24.120882 Vib (Bot) 0.158829D-18 -18.799070 -43.286459 Vib (Bot) 1 0.464949D+00 -0.332594 -0.765827 Vib (Bot) 2 0.282829D+00 -0.548476 -1.262913 Vib (V=0) 0.130352D+01 0.115118 0.265069 Vib (V=0) 1 0.118277D+01 0.072901 0.167861 Vib (V=0) 2 0.107445D+01 0.031186 0.071808 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.321741D+04 3.507507 8.076333 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000016732 0.000018308 0.000016650 2 7 0.000035512 0.000006757 -0.000025649 3 1 0.000000638 0.000008992 -0.000000085 4 1 0.000009594 -0.000019277 -0.000004361 5 1 0.000002738 -0.000005254 -0.000007852 6 1 -0.000031750 -0.000009527 0.000021297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035512 RMS 0.000016783 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029054 RMS 0.000013758 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47241 R2 0.02983 0.43444 R3 0.03060 0.00293 0.42908 R4 0.09478 -0.01177 -0.00851 -0.00468 R5 -0.00399 0.00334 0.00036 0.07815 0.13202 A1 0.02223 -0.00490 -0.00630 -0.00169 0.00022 A2 0.01412 -0.00609 -0.00557 -0.00150 0.00134 A3 -0.03402 0.01152 0.01220 0.00263 -0.00162 A4 0.06034 -0.00247 -0.00549 0.00135 -0.01073 A5 0.09148 -0.00852 -0.00997 -0.06114 0.03860 D1 -0.00725 -0.00167 -0.00302 -0.01259 0.01940 D2 0.00221 0.00269 0.00028 -0.01548 0.01884 D3 0.01408 0.00219 0.00119 -0.00317 -0.00020 D4 0.00907 -0.00346 0.00025 0.00169 -0.00708 A1 A2 A3 A4 A5 A1 0.10653 A2 -0.06255 0.10290 A3 -0.04222 -0.04127 0.08287 A4 0.00627 -0.00247 -0.00263 0.27047 A5 -0.00210 0.00018 0.00136 -0.01143 -0.03731 D1 -0.00851 0.01053 -0.00290 -0.00073 0.00910 D2 -0.00296 0.00000 0.00329 0.00572 0.00606 D3 0.00150 0.00722 -0.00764 0.00602 -0.00298 D4 -0.00286 0.00301 0.00012 0.07002 0.01043 D1 D2 D3 D4 D1 0.02460 D2 0.01918 0.02148 D3 -0.00348 0.00184 0.00669 D4 0.00344 0.00500 0.00183 0.07878 ITU= 0 Eigenvalues --- -0.14135 0.00768 0.00916 0.05137 0.06797 Eigenvalues --- 0.12005 0.16353 0.17020 0.28126 0.42584 Eigenvalues --- 0.43090 0.53365 Eigenvectors required to have negative eigenvalues: A5 R4 R5 R1 D2 1 -0.67614 -0.63120 0.28609 0.21199 -0.06746 D4 A4 D3 A3 R2 1 0.05434 -0.04815 -0.04147 0.03936 -0.03609 Angle between quadratic step and forces= 57.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055827 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46124 -0.00001 0.00000 -0.00005 -0.00005 2.46119 R2 1.91746 0.00000 0.00000 0.00001 0.00001 1.91748 R3 1.92049 -0.00000 0.00000 0.00001 0.00001 1.92049 R4 2.37478 0.00003 0.00000 -0.00044 -0.00044 2.37434 R5 1.71526 0.00000 0.00000 0.00043 0.00043 1.71568 A1 2.10356 -0.00000 0.00000 -0.00012 -0.00012 2.10344 A2 2.13186 0.00001 0.00000 0.00009 0.00009 2.13195 A3 2.02970 -0.00001 0.00000 -0.00013 -0.00013 2.02957 A4 1.94512 0.00001 0.00000 0.00020 0.00020 1.94532 A5 1.62388 0.00000 0.00000 0.00057 0.00057 1.62445 D1 -2.02392 -0.00002 0.00000 -0.00059 -0.00059 -2.02451 D2 0.90699 -0.00003 0.00000 -0.00154 -0.00154 0.90544 D3 2.94278 -0.00001 0.00000 -0.00088 -0.00088 2.94190 D4 1.63569 -0.00001 0.00000 -0.00025 -0.00025 1.63544 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001098 0.001800 YES RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-2.859355D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3024 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0147 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0163 -DE/DX = 0.0 ! ! R4 R(2,6) 1.2567 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9077 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.5251 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.1464 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2931 -DE/DX = 0.0 ! ! A4 A(1,2,6) 111.447 -DE/DX = 0.0 ! ! A5 A(2,6,5) 93.0412 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -115.962 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 51.9665 -DE/DX = 0.0 ! ! D3 D(2,1,3,4) 168.609 -DE/DX = 0.0 ! ! D4 D(1,2,6,5) 93.7184 -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 0.113057D+01 0.287362D+01 0.958535D+01 x -0.173078D+00 -0.439921D+00 -0.146742D+01 y -0.411640D+00 -0.104628D+01 -0.349003D+01 z -0.103864D+01 -0.263997D+01 -0.880598D+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 0.278164D+02 0.412197D+01 0.458630D+01 aniso 0.205269D+02 0.304178D+01 0.338443D+01 xx 0.216892D+02 0.321401D+01 0.357607D+01 yx -0.182939D+01 -0.271088D+00 -0.301626D+00 yy 0.294924D+02 0.437033D+01 0.486264D+01 zx 0.822551D+00 0.121890D+00 0.135620D+00 zy -0.103124D+02 -0.152814D+01 -0.170029D+01 zz 0.322676D+02 0.478156D+01 0.532021D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00452499 -0.00878996 0.01147557 7 -0.38874895 0.89110096 -2.24534520 1 1.79035837 -0.29539241 0.64812099 1 -1.39541903 -0.13310686 1.32028083 1 0.04377732 3.86206490 -2.23207562 1 -1.44640558 3.01566681 -2.16084767 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.113057D+01 0.287362D+01 0.958535D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113057D+01 0.287362D+01 0.958535D+01 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 0.278164D+02 0.412197D+01 0.458630D+01 aniso 0.205269D+02 0.304178D+01 0.338443D+01 xx 0.217082D+02 0.321682D+01 0.357920D+01 yx 0.236735D+00 0.350805D-01 0.390323D-01 yy 0.369607D+02 0.547702D+01 0.609400D+01 zx 0.642912D+00 0.952697D-01 0.106002D+00 zy -0.865499D+01 -0.128254D+01 -0.142701D+01 zz 0.247803D+02 0.367206D+01 0.408571D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H4N2 TS2 hydrazine formation\\0,1\N,0.0013004892,0.0020494 633,-0.0076390249\N,-0.0076062364,-0.0003747747,1.2947609924\H,0.87879 78912,-0.0068844874,-0.5170386116\H,-0.8384085812,-0.1673606316,-0.554 4565911\H,0.2630791042,-1.4731209908,1.8256960329\H,-0.5346415635,-1.0 469878675,1.7487122357\\Version=ES64L-G16RevC.01\State=1-A\HF=-111.787 522\RMSD=8.059e-10\RMSF=1.678e-05\ZeroPoint=0.0411207\Thermal=0.044582 6\ETot=-111.7429394\HTot=-111.7419952\GTot=-111.7691758\Dipole=-0.1730 783,-0.4116396,-1.0386432\DipoleDeriv=0.1410439,0.0082008,-0.0025411,0 .0268411,-0.3957927,-0.0589579,0.0094292,0.5797707,-0.6916717,-0.42986 83,0.1249383,-0.0514085,0.1773881,0.1828189,-0.4165402,-0.0311786,-0.8 263125,0.8563498,0.1078448,0.016776,0.0408254,-0.0479735,0.3880738,-0. 0781593,0.0316878,0.0112863,0.0254769,0.0910269,-0.0621971,-0.0500566, 0.0099335,0.2505772,-0.0006731,-0.0558471,-0.0094273,0.0018944,-0.0504 644,0.0519589,-0.0069213,0.1160366,-0.4616405,0.3839876,-0.0140545,0.1 806095,-0.1975561,0.1404171,-0.1396768,0.0701022,-0.2822258,0.0359632, 0.1703429,0.0599631,0.0640732,0.0055066\Polar=21.6892008,-1.8293942,29 .4924195,0.8225515,-10.3124213,32.2675818\Quadrupole=0.5931669,-0.9943 233,0.4011563,0.420573,-0.5453408,-0.5826533\PG=C01 [X(H4N2)]\NImag=1\ \0.77109620,0.07345665,0.08282529,-0.01200493,0.02448056,0.66492642,-0 .10479336,-0.01009702,0.00480481,0.12037521,-0.02146550,-0.05887006,-0 .07636916,0.02917833,0.05390387,0.00439762,-0.03787849,-0.32742986,-0. 00882252,0.13934859,0.39070183,-0.34876586,-0.00609329,0.12709428,0.01 389211,-0.00419326,0.01624157,0.35079480,0.00513191,-0.01007761,-0.012 92222,0.01580369,-0.00174379,0.00530547,0.00043855,0.01377600,0.136633 94,0.00028575,-0.12985931,0.03215480,0.00750336,-0.04224531,-0.1525020 1,0.00142206,0.15733791,-0.32118872,-0.05563969,-0.12529879,0.01724368 ,0.00906942,-0.01690335,-0.01873949,-0.00541489,-0.01651135,0.32289419 ,-0.06391959,-0.02143722,-0.03551890,-0.01359409,-0.00157429,0.0038936 9,0.00279004,-0.00402085,-0.00029452,0.05942560,0.02331808,-0.13883393 ,-0.02722268,-0.14218756,-0.02849539,-0.00205565,-0.04241177,0.0142980 7,0.00277393,0.01295150,0.15423300,0.03238713,0.16812618,0.00585623,-0 .00494348,0.03459181,0.00023283,0.09045442,-0.05927162,0.00363512,-0.0 0874730,-0.00364434,-0.00353049,0.00906687,-0.00304560,0.07996380,-0.0 0408556,0.00964929,0.04295720,0.01146151,-0.02732189,-0.04612984,0.001 51263,0.00873214,-0.00100849,-0.00265337,-0.00612631,-0.00255337,-0.07 135341,0.04058939,-0.00939927,0.01918816,-0.02663407,0.00776903,-0.029 72270,0.01281812,-0.00238506,-0.00303168,0.00265270,0.00130939,0.00399 084,0.00030387,0.01576865,0.00138196,0.02562860,-0.00220449,0.00331684 ,-0.02918719,-0.04695047,-0.10304341,0.06435830,-0.00081667,-0.0072119 6,0.00386896,0.00332084,0.00623116,0.00184385,-0.08615749,0.06511820,- 0.01306275,0.13280828,0.01088209,-0.00208968,0.05737252,-0.03275243,0. 03560615,-0.06453942,0.00554533,-0.00666590,-0.00790815,-0.00478707,0. 00984058,-0.00332936,-0.01447709,-0.02552263,0.00819341,0.03558917,-0. 01116853,0.01920656,0.02114670,-0.03881563,-0.00741072,-0.03870445,0.0 0856699,-0.00274685,0.00645244,-0.00083748,0.00317109,-0.00445824,0.00 321778,0.01560110,0.00535255,-0.01476922,-0.02782118,0.01021100,0.0426 3756\\0.00001673,-0.00001831,-0.00001665,-0.00003551,-0.00000676,0.000 02565,-0.00000064,-0.00000899,0.00000009,-0.00000959,0.00001928,0.0000 0436,-0.00000274,0.00000525,0.00000785,0.00003175,0.00000953,-0.000021 30\\\@ The archive entry for this job was punched. WHERE THERE IS MUCH DESIRE TO LEARN, THERE OF NECESSITY WILL BE MUCH ARGUING, MUCH WRITING, MANY OPINIONS; FOR OPINION IN GOOD MEN IS BUT KNOWLEDGE IN THE MAKING. -- JOHN MILTON. Job cpu time: 0 days 0 hours 1 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 07:18:51 2026.