Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378690/Gau-8161.inp" -scrdir="/scratch/webmo-13362/378690/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8162. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 27-Apr-2019 ****************************************** ---------------------------------------------------------------------- #N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity F REQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 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=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-13/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; --- TS2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H N 1 B1 H 2 B2 1 A1 N 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 3 D2 0 H 4 B5 2 A4 5 D3 0 Variables: B1 1.24245 B2 1.59782 B3 1.29548 B4 1.0178 B5 1.01603 A1 35.43001 A2 110.75459 A3 122.71249 A4 120.49783 D1 94.46197 D2 88.01695 D3 -167.94707 Add virtual bond connecting atoms H3 and H1 Dist= 1.75D+00. Add virtual bond connecting atoms N2 and H1 Dist= 2.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2424 estimate D2E/DX2 ! ! R2 R(1,3) 0.9282 estimate D2E/DX2 ! ! R3 R(2,4) 1.2955 estimate D2E/DX2 ! ! R4 R(4,5) 1.0178 estimate D2E/DX2 ! ! R5 R(4,6) 1.016 estimate D2E/DX2 ! ! A1 A(2,1,3) 93.675 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.7546 estimate D2E/DX2 ! ! A3 A(2,4,5) 122.7125 estimate D2E/DX2 ! ! A4 A(2,4,6) 120.4978 estimate D2E/DX2 ! ! A5 A(5,4,6) 115.7684 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 94.462 estimate D2E/DX2 ! ! D2 D(1,2,4,5) 50.2496 estimate D2E/DX2 ! ! D3 D(1,2,4,6) -117.6975 estimate D2E/DX2 ! ! D4 D(2,4,5,6) -168.4751 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.242450 3 1 0 0.926270 0.000000 -0.059493 4 7 0 -0.094245 1.207740 1.701524 5 1 0 -0.805769 1.862770 1.384375 6 1 0 0.652255 1.605001 2.264759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.242450 0.000000 3 H 0.928178 1.597821 0.000000 4 N 2.088708 1.295479 2.366699 0.000000 5 H 2.456760 2.034531 2.924829 1.017799 0.000000 6 H 2.851421 2.011612 2.837827 1.016028 1.722601 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 1 0 1.314335 0.690740 -0.203157 2 7 0 0.583835 -0.309968 -0.110234 3 1 0 1.498941 0.714283 0.706173 4 7 0 -0.658560 0.037868 0.006947 5 1 0 -1.106207 0.699879 -0.623344 6 1 0 -1.183998 -0.200203 0.843338 --------------------------------------------------------------------- Rotational constants (GHZ): 114.0737154 26.0297147 24.8787514 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2469149381 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= 38 RedAO= T EigKep= 8.38D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 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=1158825. 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(RPBE1PBE) = -111.597522664 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0084 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45301 -14.42784 -1.02339 -0.74392 -0.56714 Alpha occ. eigenvalues -- -0.54169 -0.38919 -0.27209 -0.23725 Alpha virt. eigenvalues -- -0.01341 0.08310 0.11365 0.18483 0.31644 Alpha virt. eigenvalues -- 0.60206 0.66004 0.68931 0.71677 0.75281 Alpha virt. eigenvalues -- 0.80645 0.86376 0.90013 0.93430 0.98710 Alpha virt. eigenvalues -- 1.02546 1.24173 1.49742 1.57494 1.75695 Alpha virt. eigenvalues -- 1.95268 2.04840 2.17086 2.26280 2.43279 Alpha virt. eigenvalues -- 2.61124 2.69216 3.53724 3.77435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.626051 0.045796 0.175147 -0.040373 -0.017748 0.006471 2 N 0.045796 7.229505 -0.064074 0.248679 -0.040243 -0.041018 3 H 0.175147 -0.064074 0.949658 -0.032355 0.005892 -0.011914 4 N -0.040373 0.248679 -0.032355 6.696379 0.311932 0.316002 5 H -0.017748 -0.040243 0.005892 0.311932 0.446837 -0.049270 6 H 0.006471 -0.041018 -0.011914 0.316002 -0.049270 0.425721 Mulliken charges: 1 1 H 0.204656 2 N -0.378645 3 H -0.022354 4 N -0.500264 5 H 0.342600 6 H 0.354007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.196343 4 N 0.196343 Electronic spatial extent (au): = 87.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3862 Y= 1.7751 Z= 0.1826 Tot= 2.9797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6726 YY= -14.2676 ZZ= -13.5769 XY= 0.3669 XZ= -0.9100 YZ= -1.1783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8331 YY= -0.7619 ZZ= -0.0712 XY= 0.3669 XZ= -0.9100 YZ= -1.1783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5580 YYY= 0.5961 ZZZ= -0.0160 XYY= -2.4950 XXY= 1.7974 XXZ= -0.1273 XZZ= -3.9628 YZZ= 0.1591 YYZ= -1.0652 XYZ= 0.8968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4692 YYYY= -24.1057 ZZZZ= -19.9669 XXXY= -2.4471 XXXZ= -4.0845 YYYX= -1.8975 YYYZ= -1.6661 ZZZX= -2.5524 ZZZY= -1.8335 XXYY= -16.2433 XXZZ= -14.4665 YYZZ= -7.1872 XXYZ= -2.2809 YYXZ= -0.6219 ZZXY= -0.7055 N-N= 4.124691493808D+01 E-N=-3.428898802759D+02 KE= 1.106695237874D+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 1 0.000000763 0.000003633 -0.000003057 2 7 -0.000002121 -0.000000803 -0.000001869 3 1 0.000000642 0.000001289 -0.000000593 4 7 -0.000000749 -0.000000269 0.000000617 5 1 0.000002287 0.000001255 0.000001125 6 1 -0.000000822 -0.000005104 0.000003777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005104 RMS 0.000002164 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000707 RMS 0.000000304 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 0.21809 R2 0.00000 0.21740 R3 0.00000 0.00000 0.68464 R4 0.00000 0.00000 0.00000 0.44691 R5 0.00000 0.00000 0.00000 0.00000 0.44978 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 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.10755 A4 0.00000 0.00000 -0.05317 0.10459 A5 0.00000 0.00000 -0.05299 -0.05247 0.10546 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00072 -0.00593 0.00619 D3 0.00000 0.00000 -0.00072 0.00593 -0.00619 D4 0.00000 0.00000 -0.00021 -0.00639 0.00486 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.01659 D3 0.00000 0.01018 0.01659 D4 0.00000 -0.00479 0.00479 0.01040 ITU= 0 Eigenvalues --- 0.00230 0.01557 0.02677 0.15883 0.16000 Eigenvalues --- 0.16000 0.16000 0.21740 0.21809 0.44691 Eigenvalues --- 0.44978 0.68464 Eigenvectors required to have negative eigenvalues: D1 D4 D3 D2 R3 1 -1.00000 0.00000 0.00000 0.00000 0.00000 R4 A2 A4 A3 R5 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.300010004D-03 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.06972883 RMS(Int)= 0.74920263 Iteration 2 RMS(Cart)= 0.07190991 RMS(Int)= 0.69579936 Iteration 3 RMS(Cart)= 0.07203472 RMS(Int)= 0.64236620 Iteration 4 RMS(Cart)= 0.07175662 RMS(Int)= 0.58893443 Iteration 5 RMS(Cart)= 0.07118431 RMS(Int)= 0.53550471 Iteration 6 RMS(Cart)= 0.07046890 RMS(Int)= 0.48207690 Iteration 7 RMS(Cart)= 0.06981234 RMS(Int)= 0.42865089 Iteration 8 RMS(Cart)= 0.06942245 RMS(Int)= 0.37522665 Iteration 9 RMS(Cart)= 0.06944962 RMS(Int)= 0.32180436 Iteration 10 RMS(Cart)= 0.06993272 RMS(Int)= 0.26838469 Iteration 11 RMS(Cart)= 0.07078346 RMS(Int)= 0.21496984 Iteration 12 RMS(Cart)= 0.07181820 RMS(Int)= 0.16156685 Iteration 13 RMS(Cart)= 0.07281737 RMS(Int)= 0.10819990 Iteration 14 RMS(Cart)= 0.07358256 RMS(Int)= 0.05499094 Iteration 15 RMS(Cart)= 0.07397267 RMS(Int)= 0.00748405 Iteration 16 RMS(Cart)= 0.00602211 RMS(Int)= 0.00001756 Iteration 17 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 18 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34789 0.00000 0.00000 0.00000 0.00000 2.34789 R2 1.75400 0.00000 0.00000 0.00000 0.00000 1.75400 R3 2.44810 0.00000 0.00000 0.00000 0.00000 2.44810 R4 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 R5 1.92001 0.00000 0.00000 0.00000 0.00000 1.92001 A1 1.63494 0.00000 0.00000 0.00000 0.00000 1.63494 A2 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A3 2.14174 0.00000 0.00000 0.00000 0.00000 2.14174 A4 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A5 2.02054 0.00000 0.00000 0.00000 0.00000 2.02054 D1 1.64867 0.00000 0.00000 -3.00000 -3.00000 -1.35133 D2 0.87702 0.00000 0.00000 0.00000 0.00000 0.87702 D3 -2.05421 0.00000 0.00000 0.00000 0.00000 -2.05421 D4 -2.94045 0.00000 0.00000 0.00000 0.00000 -2.94045 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 1.935234 0.001800 NO RMS Displacement 0.757087 0.001200 NO Predicted change in Energy= 1.035028D-02 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2424 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9282 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2955 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0178 -DE/DX = 0.0 ! ! R5 R(4,6) 1.016 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.675 -DE/DX = 0.0 ! ! A2 A(1,2,4) 110.7546 -DE/DX = 0.0 ! ! A3 A(2,4,5) 122.7125 -DE/DX = 0.0 ! ! A4 A(2,4,6) 120.4978 -DE/DX = 0.0 ! ! A5 A(5,4,6) 115.7684 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 94.462 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 50.2496 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) -117.6975 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) -168.4751 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.242450 3 1 0 0.926270 0.000000 -0.059493 4 7 0 -0.094245 1.207740 1.701524 5 1 0 -0.805769 1.862770 1.384375 6 1 0 0.652255 1.605001 2.264759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.242450 0.000000 3 H 0.928178 1.597821 0.000000 4 N 2.088708 1.295479 2.366699 0.000000 5 H 2.456760 2.034531 2.924829 1.017799 0.000000 6 H 2.851421 2.011612 2.837827 1.016028 1.722601 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 1 0 1.314335 0.690740 -0.203157 2 7 0 0.583835 -0.309968 -0.110234 3 1 0 1.498941 0.714283 0.706173 4 7 0 -0.658560 0.037868 0.006947 5 1 0 -1.106207 0.699879 -0.623344 6 1 0 -1.183998 -0.200203 0.843338 --------------------------------------------------------------------- Rotational constants (GHZ): 114.0737154 26.0297147 24.8787514 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: H N,1,B1 H,2,B2,1,A1 N,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,3,D2,0 H,4,B5,2,A4,5,D3,0 Variables: B1=1.24244977 B2=1.59782087 B3=1.2954793 B4=1.01779862 B5=1.01602795 A1=35.43000761 A2=110.7545904 A3=122.7124916 A4=120.4978331 D1=94.46197415 D2=88.01695414 D3=-167.9470669 1\1\GINC-COMPUTE-0-5\FTS\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\27-Apr-201 9\0\\#N PBE1PBE/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\TS2\\0,1\H,0.,0.,0.\N,0.,0.,1.242449772\H,0.9262695438,0.,-0 .0594934953\N,-0.0942447254,1.2077399636,1.7015235333\H,-0.8057686289, 1.862770083,1.3843748008\H,0.6522551866,1.6050009724,2.2647591585\\Ver sion=EM64L-G09RevD.01\State=1-A\HF=-111.5975227\RMSD=5.187e-09\RMSF=2. 164e-06\Dipole=-0.0991611,1.168084,-0.0051468\Quadrupole=-0.2082112,-0 .0615254,0.2697367,-0.0415777,0.9760159,0.7993469\PG=C01 [X(H4N2)]\\@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 27 11:52:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq ---------------------------------------------------------------------- 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-13,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378690/Gau-8162.chk" --- TS2 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,0.,0.,0. N,0,0.,0.,1.242449772 H,0,0.9262695438,0.,-0.0594934953 N,0,-0.0942447254,1.2077399636,1.7015235333 H,0,-0.8057686289,1.862770083,1.3843748008 H,0,0.6522551866,1.6050009724,2.2647591585 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2424 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9282 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.2955 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0178 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.016 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 93.675 calculate D2E/DX2 analytically ! ! A2 A(1,2,4) 110.7546 calculate D2E/DX2 analytically ! ! A3 A(2,4,5) 122.7125 calculate D2E/DX2 analytically ! ! A4 A(2,4,6) 120.4978 calculate D2E/DX2 analytically ! ! A5 A(5,4,6) 115.7684 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 94.462 calculate D2E/DX2 analytically ! ! D2 D(1,2,4,5) 50.2496 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,6) -117.6975 calculate D2E/DX2 analytically ! ! D4 D(2,4,5,6) -168.4751 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.242450 3 1 0 0.926270 0.000000 -0.059493 4 7 0 -0.094245 1.207740 1.701524 5 1 0 -0.805769 1.862770 1.384375 6 1 0 0.652255 1.605001 2.264759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 N 1.242450 0.000000 3 H 0.928178 1.597821 0.000000 4 N 2.088708 1.295479 2.366699 0.000000 5 H 2.456760 2.034531 2.924829 1.017799 0.000000 6 H 2.851421 2.011612 2.837827 1.016028 1.722601 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 1 0 1.314335 0.690740 -0.203157 2 7 0 0.583835 -0.309968 -0.110234 3 1 0 1.498941 0.714283 0.706173 4 7 0 -0.658560 0.037868 0.006947 5 1 0 -1.106207 0.699879 -0.623344 6 1 0 -1.183998 -0.200203 0.843338 --------------------------------------------------------------------- Rotational constants (GHZ): 114.0737154 26.0297147 24.8787514 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted cartesian basis functions of A symmetry. There are 38 symmetry adapted basis functions of A symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2469149381 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= 38 RedAO= T EigKep= 8.38D-03 NBF= 38 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/378690/Gau-8162.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=1158825. 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(RPBE1PBE) = -111.597522664 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 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=1135643. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 1.24D-15 4.76D-09 XBig12= 3.82D+01 3.84D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-15 4.76D-09 XBig12= 2.00D+00 3.94D-01. 18 vectors produced by pass 2 Test12= 1.24D-15 4.76D-09 XBig12= 6.90D-03 1.96D-02. 18 vectors produced by pass 3 Test12= 1.24D-15 4.76D-09 XBig12= 9.24D-06 7.41D-04. 18 vectors produced by pass 4 Test12= 1.24D-15 4.76D-09 XBig12= 6.70D-09 1.83D-05. 6 vectors produced by pass 5 Test12= 1.24D-15 4.76D-09 XBig12= 2.81D-12 3.63D-07. 2 vectors produced by pass 6 Test12= 1.24D-15 4.76D-09 XBig12= 1.35D-15 7.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 98 with 21 vectors. Isotropic polarizability for W= 0.000000 21.77 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.45301 -14.42784 -1.02339 -0.74392 -0.56714 Alpha occ. eigenvalues -- -0.54169 -0.38919 -0.27209 -0.23725 Alpha virt. eigenvalues -- -0.01341 0.08310 0.11365 0.18483 0.31644 Alpha virt. eigenvalues -- 0.60206 0.66004 0.68931 0.71677 0.75281 Alpha virt. eigenvalues -- 0.80645 0.86376 0.90013 0.93430 0.98710 Alpha virt. eigenvalues -- 1.02546 1.24173 1.49742 1.57494 1.75695 Alpha virt. eigenvalues -- 1.95268 2.04840 2.17086 2.26280 2.43279 Alpha virt. eigenvalues -- 2.61124 2.69216 3.53724 3.77435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.626051 0.045796 0.175147 -0.040373 -0.017748 0.006471 2 N 0.045796 7.229505 -0.064074 0.248679 -0.040243 -0.041018 3 H 0.175147 -0.064074 0.949658 -0.032355 0.005892 -0.011914 4 N -0.040373 0.248679 -0.032355 6.696380 0.311932 0.316002 5 H -0.017748 -0.040243 0.005892 0.311932 0.446837 -0.049270 6 H 0.006471 -0.041018 -0.011914 0.316002 -0.049270 0.425721 Mulliken charges: 1 1 H 0.204656 2 N -0.378644 3 H -0.022354 4 N -0.500265 5 H 0.342600 6 H 0.354007 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 N -0.196343 4 N 0.196343 APT charges: 1 1 H 0.088957 2 N 0.213404 3 H -0.280962 4 N -0.311284 5 H 0.110729 6 H 0.179156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 2 N 0.021399 4 N -0.021399 Electronic spatial extent (au): = 87.0704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3862 Y= 1.7751 Z= 0.1826 Tot= 2.9797 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.6726 YY= -14.2676 ZZ= -13.5769 XY= 0.3669 XZ= -0.9100 YZ= -1.1783 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8331 YY= -0.7619 ZZ= -0.0712 XY= 0.3669 XZ= -0.9100 YZ= -1.1783 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.5580 YYY= 0.5961 ZZZ= -0.0160 XYY= -2.4950 XXY= 1.7974 XXZ= -0.1273 XZZ= -3.9628 YZZ= 0.1591 YYZ= -1.0652 XYZ= 0.8968 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -68.4692 YYYY= -24.1057 ZZZZ= -19.9669 XXXY= -2.4471 XXXZ= -4.0845 YYYX= -1.8975 YYYZ= -1.6661 ZZZX= -2.5524 ZZZY= -1.8335 XXYY= -16.2433 XXZZ= -14.4665 YYZZ= -7.1872 XXYZ= -2.2809 YYXZ= -0.6219 ZZXY= -0.7055 N-N= 4.124691493808D+01 E-N=-3.428898805687D+02 KE= 1.106695239073D+02 Exact polarizability: 32.038 6.162 16.147 4.560 1.420 17.121 Approx polarizability: 49.166 12.813 25.292 9.632 5.634 23.837 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 ----1470.6763 -21.8590 -9.0483 -0.0009 0.0006 0.0009 Low frequencies --- 8.2695 392.6568 555.3039 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.2525079 18.1643136 23.4440123 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 -- -1470.6763 392.6565 555.3039 Red. masses -- 1.1825 1.0450 1.1961 Frc consts -- 1.5069 0.0949 0.2173 IR Inten -- 246.6619 188.0378 271.3414 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 0.39 0.53 -0.14 -0.37 -0.20 0.01 0.12 0.09 2 7 -0.09 -0.05 -0.03 -0.01 0.00 0.04 0.01 0.00 0.00 3 1 0.34 0.48 -0.10 0.33 0.49 -0.08 -0.13 0.08 0.04 4 7 0.04 -0.01 0.01 0.00 -0.01 -0.03 -0.04 -0.10 -0.06 5 1 -0.03 -0.06 -0.05 0.14 0.41 0.30 0.23 0.48 0.35 6 1 -0.04 0.02 0.01 -0.09 -0.36 -0.19 0.24 0.61 0.33 4 5 6 A A A Frequencies -- 914.9524 1115.1220 1330.7839 Red. masses -- 1.3345 1.0315 1.3391 Frc consts -- 0.6582 0.7558 1.3972 IR Inten -- 2.6503 15.8899 31.8127 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 -0.15 -0.03 -0.47 0.51 -0.02 -0.08 0.47 -0.05 2 7 0.00 0.11 0.04 0.02 -0.02 0.01 0.02 -0.07 0.09 3 1 0.79 -0.44 -0.06 0.26 -0.20 -0.24 0.02 -0.19 -0.30 4 7 -0.07 -0.07 -0.04 0.00 -0.02 0.03 -0.01 0.06 -0.09 5 1 -0.12 -0.09 -0.04 0.38 0.12 -0.09 -0.49 0.13 0.31 6 1 0.01 0.09 0.06 -0.38 0.07 -0.17 0.40 -0.31 0.05 7 8 9 A A A Frequencies -- 1391.5543 1410.1512 1726.3391 Red. masses -- 1.0985 3.9072 1.1155 Frc consts -- 1.2532 4.5777 1.9588 IR Inten -- 73.3111 13.8723 6.8730 Atom AN X Y Z X Y Z X Y Z 1 1 0.69 0.13 -0.20 -0.12 -0.06 0.29 -0.06 -0.06 -0.01 2 7 0.05 0.01 0.01 0.32 -0.14 -0.09 0.00 0.00 0.00 3 1 -0.34 -0.08 -0.34 0.33 0.45 0.30 -0.02 -0.02 0.02 4 7 -0.06 -0.01 0.03 -0.29 0.10 0.04 0.09 -0.02 -0.01 5 1 0.15 0.18 0.10 -0.37 -0.07 -0.06 -0.58 -0.03 0.40 6 1 -0.34 -0.14 -0.17 -0.28 0.20 0.05 -0.53 0.39 -0.24 10 11 12 A A A Frequencies -- 2441.7380 3469.6396 3570.6076 Red. masses -- 1.0346 1.0378 1.1071 Frc consts -- 3.6344 7.3606 8.3164 IR Inten -- 244.5944 1.5976 0.7965 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.39 0.61 -0.02 -0.01 -0.02 -0.01 -0.01 0.00 2 7 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.15 -0.09 -0.64 -0.01 -0.01 0.01 0.00 0.00 0.01 4 7 0.00 0.00 0.00 0.04 -0.02 0.00 0.01 0.04 -0.08 5 1 0.00 0.01 -0.01 -0.33 0.51 -0.51 0.25 -0.39 0.37 6 1 0.01 -0.01 0.01 -0.29 -0.16 0.50 -0.40 -0.19 0.66 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 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 -- 15.820833 69.333883 72.541470 X 0.994652 0.102189 0.015023 Y -0.098198 0.980677 -0.169201 Z -0.032023 0.166821 0.985467 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 5.47467 1.24923 1.19399 Rotational constants (GHZ): 114.07372 26.02971 24.87875 1 imaginary frequencies ignored. Zero-point vibrational energy 109571.0 (Joules/Mol) 26.18811 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 564.94 798.96 1316.41 1604.41 1914.70 (Kelvin) 2002.13 2028.89 2483.81 3513.11 4992.03 5137.30 Zero-point correction= 0.041733 (Hartree/Particle) Thermal correction to Energy= 0.045170 Thermal correction to Enthalpy= 0.046114 Thermal correction to Gibbs Free Energy= 0.018975 Sum of electronic and zero-point Energies= -111.555789 Sum of electronic and thermal Energies= -111.552353 Sum of electronic and thermal Enthalpies= -111.551408 Sum of electronic and thermal Free Energies= -111.578547 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.345 9.703 57.118 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 19.015 Vibrational 26.567 3.741 1.778 Vibration 1 0.760 1.486 0.990 Vibration 2 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.187024D-08 -8.728103 -20.097200 Total V=0 0.293691D+11 10.467891 24.103210 Vib (Bot) 0.821728D-19 -19.085272 -43.945463 Vib (Bot) 1 0.456351D+00 -0.340701 -0.784493 Vib (Bot) 2 0.281166D+00 -0.551037 -1.268810 Vib (V=0) 0.129039D+01 0.110722 0.254946 Vib (V=0) 1 0.117695D+01 0.070757 0.162923 Vib (V=0) 2 0.107363D+01 0.030856 0.071048 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.319321D+04 3.504227 8.068781 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000759 0.000003641 -0.000003058 2 7 -0.000002126 -0.000000851 -0.000001881 3 1 0.000000648 0.000001293 -0.000000587 4 7 -0.000000741 -0.000000255 0.000000620 5 1 0.000002280 0.000001267 0.000001123 6 1 -0.000000821 -0.000005096 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005096 RMS 0.000002166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000701 RMS 0.000000306 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 0.00245 R2 0.07787 0.11599 R3 0.09764 -0.00187 0.54327 R4 -0.00930 0.00042 0.03270 0.43912 R5 -0.01324 0.00351 0.03191 0.00304 0.44570 A1 -0.06398 0.04067 0.09745 -0.01113 -0.01002 A2 0.00274 -0.00999 0.06558 -0.00586 -0.00207 A3 -0.00204 0.00119 0.01668 -0.00596 -0.00539 A4 -0.00253 0.00099 0.02179 -0.00611 -0.00598 A5 0.00398 -0.00223 -0.03626 0.01237 0.01187 D1 0.00194 -0.00669 0.00826 0.00072 -0.00398 D2 -0.01749 0.02013 0.00193 0.00008 0.00260 D3 -0.01456 0.02066 -0.00675 -0.00304 -0.00171 D4 0.00350 0.00017 -0.01448 -0.00103 -0.00222 A1 A2 A3 A4 A5 A1 -0.03865 A2 -0.01231 0.28705 A3 -0.00093 -0.00278 0.11037 A4 -0.00216 0.00672 -0.06447 0.10674 A5 0.00249 -0.00280 -0.04425 -0.04307 0.08669 D1 0.01026 0.07300 0.00390 -0.00386 0.00028 D2 0.00608 0.00588 0.00771 -0.01075 0.00347 D3 0.00923 -0.00048 0.00377 -0.00148 -0.00299 D4 0.00351 -0.00716 -0.00037 -0.00820 0.00754 D1 D2 D3 D4 D1 0.08971 D2 0.00613 0.02352 D3 0.00429 0.02071 0.02518 D4 -0.00126 -0.00104 0.00415 0.00668 ITU= 0 Eigenvalues --- -0.14390 0.00791 0.00939 0.05916 0.07651 Eigenvalues --- 0.12577 0.15342 0.17524 0.29893 0.43721 Eigenvalues --- 0.44382 0.60035 Eigenvectors required to have negative eigenvalues: A1 R1 R2 R3 D2 1 -0.68699 -0.61443 0.30256 0.19742 -0.07453 D1 A2 A5 D4 R5 1 0.05353 -0.04618 0.04473 0.04295 -0.03859 Angle between quadratic step and forces= 75.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34789 0.00000 0.00000 0.00000 0.00000 2.34789 R2 1.75400 0.00000 0.00000 0.00000 0.00000 1.75400 R3 2.44810 0.00000 0.00000 0.00000 0.00000 2.44810 R4 1.92336 0.00000 0.00000 0.00000 0.00000 1.92336 R5 1.92001 0.00000 0.00000 0.00000 0.00000 1.92001 A1 1.63494 0.00000 0.00000 0.00000 0.00000 1.63493 A2 1.93303 0.00000 0.00000 0.00000 0.00000 1.93303 A3 2.14174 0.00000 0.00000 0.00000 0.00000 2.14174 A4 2.10308 0.00000 0.00000 0.00000 0.00000 2.10308 A5 2.02054 0.00000 0.00000 0.00000 0.00000 2.02054 D1 1.64867 0.00000 0.00000 0.00000 0.00000 1.64868 D2 0.87702 0.00000 0.00000 0.00000 0.00000 0.87702 D3 -2.05421 0.00000 0.00000 -0.00001 -0.00001 -2.05422 D4 -2.94045 0.00000 0.00000 -0.00001 -0.00001 -2.94045 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.691960D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2424 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9282 -DE/DX = 0.0 ! ! R3 R(2,4) 1.2955 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0178 -DE/DX = 0.0 ! ! R5 R(4,6) 1.016 -DE/DX = 0.0 ! ! A1 A(2,1,3) 93.675 -DE/DX = 0.0 ! ! A2 A(1,2,4) 110.7546 -DE/DX = 0.0 ! ! A3 A(2,4,5) 122.7125 -DE/DX = 0.0 ! ! A4 A(2,4,6) 120.4978 -DE/DX = 0.0 ! ! A5 A(5,4,6) 115.7684 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 94.462 -DE/DX = 0.0 ! ! D2 D(1,2,4,5) 50.2496 -DE/DX = 0.0 ! ! D3 D(1,2,4,6) -117.6975 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 27 11:52:45 2019.