Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2013 ****************************************** %chk=E:\3rdyearlab\sp_borazine_opthigh.chk Default route: MaxDisk=10GB ------------------------------------------------------ # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------ 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- borazine opthigh ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.2911 0.84654 0. H 1.87868 1.56088 -0.0001 H 0.41244 -2.40741 0.00009 N 0.24039 -1.40301 0.00004 N 1.09487 0.90969 -0.00005 N -1.33525 0.49333 0. B 1.37571 -0.50831 0. H 2.49646 -0.92237 0.00003 B -0.24764 1.44554 0.00004 H -0.44944 2.62318 0.00018 B -1.12807 -0.93724 -0.00003 H -2.04702 -1.70083 -0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.019 estimate D2E/DX2 ! ! R2 R(2,5) 1.019 estimate D2E/DX2 ! ! R3 R(3,4) 1.019 estimate D2E/DX2 ! ! R4 R(4,7) 1.4455 estimate D2E/DX2 ! ! R5 R(4,11) 1.4455 estimate D2E/DX2 ! ! R6 R(5,7) 1.4455 estimate D2E/DX2 ! ! R7 R(5,9) 1.4455 estimate D2E/DX2 ! ! R8 R(6,9) 1.4455 estimate D2E/DX2 ! ! R9 R(6,11) 1.4455 estimate D2E/DX2 ! ! R10 R(7,8) 1.1948 estimate D2E/DX2 ! ! R11 R(9,10) 1.1948 estimate D2E/DX2 ! ! R12 R(11,12) 1.1948 estimate D2E/DX2 ! ! A1 A(3,4,7) 118.5198 estimate D2E/DX2 ! ! A2 A(3,4,11) 118.5173 estimate D2E/DX2 ! ! A3 A(7,4,11) 122.9629 estimate D2E/DX2 ! ! A4 A(2,5,7) 118.517 estimate D2E/DX2 ! ! A5 A(2,5,9) 118.5211 estimate D2E/DX2 ! ! A6 A(7,5,9) 122.9619 estimate D2E/DX2 ! ! A7 A(1,6,9) 118.5177 estimate D2E/DX2 ! ! A8 A(1,6,11) 118.5207 estimate D2E/DX2 ! ! A9 A(9,6,11) 122.9617 estimate D2E/DX2 ! ! A10 A(4,7,5) 117.0376 estimate D2E/DX2 ! ! A11 A(4,7,8) 121.4829 estimate D2E/DX2 ! ! A12 A(5,7,8) 121.4795 estimate D2E/DX2 ! ! A13 A(5,9,6) 117.0385 estimate D2E/DX2 ! ! A14 A(5,9,10) 121.4825 estimate D2E/DX2 ! ! A15 A(6,9,10) 121.4789 estimate D2E/DX2 ! ! A16 A(4,11,6) 117.0375 estimate D2E/DX2 ! ! A17 A(4,11,12) 121.4792 estimate D2E/DX2 ! ! A18 A(6,11,12) 121.4833 estimate D2E/DX2 ! ! D1 D(3,4,7,5) -179.9989 estimate D2E/DX2 ! ! D2 D(3,4,7,8) 0.0006 estimate D2E/DX2 ! ! D3 D(11,4,7,5) 0.0023 estimate D2E/DX2 ! ! D4 D(11,4,7,8) -179.9982 estimate D2E/DX2 ! ! D5 D(3,4,11,6) 179.9955 estimate D2E/DX2 ! ! D6 D(3,4,11,12) -0.0063 estimate D2E/DX2 ! ! D7 D(7,4,11,6) -0.0057 estimate D2E/DX2 ! ! D8 D(7,4,11,12) 179.9925 estimate D2E/DX2 ! ! D9 D(2,5,7,4) -179.998 estimate D2E/DX2 ! ! D10 D(2,5,7,8) 0.0025 estimate D2E/DX2 ! ! D11 D(9,5,7,4) 0.0048 estimate D2E/DX2 ! ! D12 D(9,5,7,8) -179.9947 estimate D2E/DX2 ! ! D13 D(2,5,9,6) 179.9949 estimate D2E/DX2 ! ! D14 D(2,5,9,10) -0.0076 estimate D2E/DX2 ! ! D15 D(7,5,9,6) -0.0079 estimate D2E/DX2 ! ! D16 D(7,5,9,10) 179.9896 estimate D2E/DX2 ! ! D17 D(1,6,9,5) -179.9967 estimate D2E/DX2 ! ! D18 D(1,6,9,10) 0.0058 estimate D2E/DX2 ! ! D19 D(11,6,9,5) 0.0042 estimate D2E/DX2 ! ! D20 D(11,6,9,10) -179.9933 estimate D2E/DX2 ! ! D21 D(1,6,11,4) -179.9968 estimate D2E/DX2 ! ! D22 D(1,6,11,12) 0.005 estimate D2E/DX2 ! ! D23 D(9,6,11,4) 0.0023 estimate D2E/DX2 ! ! D24 D(9,6,11,12) -179.9959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.291104 0.846535 0.000001 2 1 0 1.878676 1.560878 -0.000102 3 1 0 0.412441 -2.407409 0.000089 4 7 0 0.240386 -1.403014 0.000036 5 7 0 1.094865 0.909688 -0.000047 6 7 0 -1.335252 0.493334 -0.000004 7 5 0 1.375707 -0.508309 0.000004 8 1 0 2.496464 -0.922372 0.000028 9 5 0 -0.247643 1.445542 0.000035 10 1 0 -0.449435 2.623178 0.000175 11 5 0 -1.128066 -0.937241 -0.000030 12 1 0 -2.047023 -1.700825 -0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.230526 0.000000 3 H 4.230521 4.230502 0.000000 4 N 3.386578 3.386540 1.019025 0.000000 5 N 3.386558 1.019023 3.386567 2.465507 0.000000 6 N 1.019021 3.386589 3.386553 2.465516 2.465526 7 B 3.909105 2.129440 2.129428 1.445493 1.445541 8 H 5.103904 2.558944 2.559001 2.306709 2.306713 9 B 2.129446 2.129445 3.909085 2.890059 1.445499 10 H 2.558946 2.559020 5.103884 4.084859 2.306710 11 B 2.129440 3.909104 2.129450 1.445547 2.890081 12 H 2.559027 5.103902 2.558950 2.306714 4.084879 6 7 8 9 10 6 N 0.000000 7 B 2.890084 0.000000 8 H 4.084883 1.194799 0.000000 9 B 1.445543 2.540236 3.624519 0.000000 10 H 2.306709 3.624549 4.609690 1.194800 0.000000 11 B 1.445500 2.540248 3.624560 2.540236 3.624517 12 H 2.306719 3.624524 4.609692 3.624554 4.609695 11 12 11 B 0.000000 12 H 1.194798 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 2.309508 -0.794954 0.000001 2 1 0 -1.843208 -1.602607 -0.000102 3 1 0 -0.466313 2.397557 0.000089 4 7 0 -0.271782 1.397272 0.000036 5 7 0 -1.074194 -0.934007 -0.000047 6 7 0 1.345977 -0.463273 -0.000004 7 5 0 -1.386758 0.477337 0.000004 8 1 0 -2.516517 0.866167 0.000028 9 5 0 0.279991 -1.439626 0.000035 10 1 0 0.508136 -2.612442 0.000175 11 5 0 1.106769 0.962298 -0.000030 12 1 0 2.008375 1.746293 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1671012 5.1670334 2.5835337 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8815660674 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 6.16D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=27367172. 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) = -242.683419597 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.31800 -14.31800 -14.31800 -6.75116 -6.75115 Alpha occ. eigenvalues -- -6.75115 -0.88193 -0.83040 -0.83040 -0.54531 Alpha occ. eigenvalues -- -0.52181 -0.52181 -0.43119 -0.43119 -0.42764 Alpha occ. eigenvalues -- -0.38846 -0.35650 -0.32081 -0.32081 -0.27355 Alpha occ. eigenvalues -- -0.27355 Alpha virt. eigenvalues -- 0.02169 0.02169 0.08702 0.11588 0.11588 Alpha virt. eigenvalues -- 0.12059 0.16838 0.19322 0.19322 0.24251 Alpha virt. eigenvalues -- 0.26846 0.26846 0.28654 0.33866 0.33867 Alpha virt. eigenvalues -- 0.42036 0.45334 0.45334 0.48002 0.48002 Alpha virt. eigenvalues -- 0.49652 0.54470 0.54470 0.62046 0.65256 Alpha virt. eigenvalues -- 0.76052 0.76053 0.78908 0.78908 0.83614 Alpha virt. eigenvalues -- 0.83615 0.87294 0.87747 0.88215 0.88638 Alpha virt. eigenvalues -- 0.88638 1.02276 1.06641 1.06641 1.09201 Alpha virt. eigenvalues -- 1.10220 1.13385 1.20470 1.20470 1.24233 Alpha virt. eigenvalues -- 1.24234 1.30521 1.30521 1.31191 1.41272 Alpha virt. eigenvalues -- 1.41273 1.49555 1.64455 1.72880 1.72881 Alpha virt. eigenvalues -- 1.78941 1.78942 1.84012 1.84013 1.90425 Alpha virt. eigenvalues -- 1.91680 1.91680 1.97249 2.13656 2.13657 Alpha virt. eigenvalues -- 2.29076 2.31291 2.31291 2.32403 2.34013 Alpha virt. eigenvalues -- 2.34603 2.34603 2.36590 2.36590 2.43374 Alpha virt. eigenvalues -- 2.44907 2.48693 2.48693 2.58673 2.58674 Alpha virt. eigenvalues -- 2.68511 2.68512 2.71633 2.87531 2.88532 Alpha virt. eigenvalues -- 2.88532 3.09202 3.13895 3.13895 3.14028 Alpha virt. eigenvalues -- 3.41873 3.41873 3.55827 3.61478 3.61478 Alpha virt. eigenvalues -- 3.98578 4.15169 4.15169 4.27496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456440 -0.000098 -0.000098 0.002132 0.002132 0.352640 2 H -0.000098 0.456444 -0.000098 0.002132 0.352640 0.002132 3 H -0.000098 -0.000098 0.456444 0.352640 0.002133 0.002132 4 N 0.002132 0.002132 0.352640 6.365650 -0.026390 -0.026390 5 N 0.002132 0.352640 0.002133 -0.026390 6.365647 -0.026382 6 N 0.352640 0.002132 0.002132 -0.026390 -0.026382 6.365667 7 B 0.000699 -0.029287 -0.029288 0.454292 0.454261 -0.015439 8 H 0.000007 -0.003178 -0.003178 -0.036671 -0.036675 -0.000042 9 B -0.029284 -0.029286 0.000699 -0.015437 0.454288 0.454254 10 H -0.003177 -0.003178 0.000007 -0.000042 -0.036673 -0.036676 11 B -0.029287 0.000699 -0.029285 0.454256 -0.015439 0.454288 12 H -0.003178 0.000007 -0.003178 -0.036675 -0.000042 -0.036672 7 8 9 10 11 12 1 H 0.000699 0.000007 -0.029284 -0.003177 -0.029287 -0.003178 2 H -0.029287 -0.003178 -0.029286 -0.003178 0.000699 0.000007 3 H -0.029288 -0.003178 0.000699 0.000007 -0.029285 -0.003178 4 N 0.454292 -0.036671 -0.015437 -0.000042 0.454256 -0.036675 5 N 0.454261 -0.036675 0.454288 -0.036673 -0.015439 -0.000042 6 N -0.015439 -0.000042 0.454254 -0.036676 0.454288 -0.036672 7 B 3.470052 0.382983 -0.008776 0.002701 -0.008776 0.002701 8 H 0.382983 0.777000 0.002701 -0.000092 0.002701 -0.000092 9 B -0.008776 0.002701 3.470028 0.382981 -0.008778 0.002701 10 H 0.002701 -0.000092 0.382981 0.776999 0.002701 -0.000092 11 B -0.008776 0.002701 -0.008778 0.002701 3.470042 0.382981 12 H 0.002701 -0.000092 0.002701 -0.000092 0.382981 0.777000 Mulliken charges: 1 1 H 0.251071 2 H 0.251070 3 H 0.251070 4 N -0.489498 5 N -0.489499 6 N -0.489514 7 B 0.323877 8 H -0.085463 9 B 0.323909 10 H -0.085459 11 B 0.323897 12 H -0.085461 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.238428 5 N -0.238429 6 N -0.238442 7 B 0.238414 9 B 0.238449 11 B 0.238436 Electronic spatial extent (au): = 483.7587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1454 YY= -33.1455 ZZ= -36.9980 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2842 YY= 1.2841 ZZ= -2.5684 XY= 0.0000 XZ= 0.0002 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8116 YYY= 12.0206 ZZZ= -0.0001 XYY= -7.8115 XXY= -12.0206 XXZ= -0.0003 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.9743 YYYY= -307.9724 ZZZZ= -36.9253 XXXY= 0.0001 XXXZ= 0.0019 YYYX= -0.0002 YYYZ= 0.0048 ZZZX= 0.0004 ZZZY= 0.0009 XXYY= -102.6576 XXZZ= -62.8916 YYZZ= -62.8910 XXYZ= 0.0015 YYXZ= 0.0006 ZZXY= 0.0000 N-N= 1.958815660674D+02 E-N=-9.556055782361D+02 KE= 2.401473853017D+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 0.007559149 -0.002794578 0.000000171 2 1 -0.006202253 -0.005148501 0.000002838 3 1 -0.001359576 0.007946556 -0.000001982 4 7 -0.000547337 0.003047381 0.000000037 5 7 -0.002388001 -0.001989629 0.000000719 6 7 0.002925249 -0.001058990 0.000000588 7 5 -0.010367233 0.003848464 -0.000000186 8 1 -0.000260094 0.000094749 -0.000000629 9 5 0.001853200 -0.010908336 0.000001015 10 1 0.000048288 -0.000272999 -0.000003392 11 5 0.008526814 0.007057847 -0.000001700 12 1 0.000211794 0.000178037 0.000002520 ------------------------------------------------------------------- Cartesian Forces: Max 0.010908336 RMS 0.004052823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011264650 RMS 0.004205538 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25049 0.25049 Eigenvalues --- 0.25049 0.36018 0.36019 0.38835 0.38838 Eigenvalues --- 0.38838 0.38841 0.44494 0.44494 0.44495 RFO step: Lambda=-2.38222177D-03 EMin= 1.61874283D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01626429 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92567 -0.00806 0.00000 -0.01802 -0.01802 1.90765 R2 1.92567 -0.00806 0.00000 -0.01802 -0.01802 1.90765 R3 1.92568 -0.00806 0.00000 -0.01802 -0.01802 1.90766 R4 2.73159 -0.01124 0.00000 -0.02875 -0.02875 2.70283 R5 2.73169 -0.01126 0.00000 -0.02883 -0.02883 2.70286 R6 2.73168 -0.01125 0.00000 -0.02879 -0.02879 2.70288 R7 2.73160 -0.01125 0.00000 -0.02879 -0.02879 2.70281 R8 2.73168 -0.01126 0.00000 -0.02883 -0.02883 2.70285 R9 2.73160 -0.01124 0.00000 -0.02876 -0.02876 2.70284 R10 2.25784 -0.00028 0.00000 -0.00109 -0.00109 2.25675 R11 2.25784 -0.00028 0.00000 -0.00110 -0.00110 2.25675 R12 2.25784 -0.00028 0.00000 -0.00109 -0.00109 2.25675 A1 2.06856 -0.00011 0.00000 -0.00049 -0.00049 2.06807 A2 2.06852 -0.00011 0.00000 -0.00047 -0.00047 2.06804 A3 2.14611 0.00021 0.00000 0.00096 0.00096 2.14707 A4 2.06851 -0.00011 0.00000 -0.00048 -0.00048 2.06803 A5 2.06858 -0.00011 0.00000 -0.00051 -0.00051 2.06807 A6 2.14609 0.00022 0.00000 0.00100 0.00100 2.14708 A7 2.06852 -0.00011 0.00000 -0.00049 -0.00049 2.06803 A8 2.06858 -0.00011 0.00000 -0.00050 -0.00050 2.06807 A9 2.14609 0.00022 0.00000 0.00100 0.00100 2.14708 A10 2.04269 -0.00022 0.00000 -0.00098 -0.00098 2.04171 A11 2.12028 0.00011 0.00000 0.00048 0.00048 2.12076 A12 2.12022 0.00011 0.00000 0.00050 0.00050 2.12072 A13 2.04271 -0.00022 0.00000 -0.00100 -0.00100 2.04171 A14 2.12027 0.00011 0.00000 0.00048 0.00048 2.12075 A15 2.12021 0.00011 0.00000 0.00051 0.00051 2.12072 A16 2.04269 -0.00022 0.00000 -0.00097 -0.00097 2.04172 A17 2.12021 0.00011 0.00000 0.00050 0.00050 2.12071 A18 2.12028 0.00011 0.00000 0.00047 0.00047 2.12076 D1 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D3 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D4 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D5 3.14151 0.00000 0.00000 0.00005 0.00005 3.14156 D6 -0.00011 0.00000 0.00000 0.00007 0.00007 -0.00004 D7 -0.00010 0.00000 0.00000 0.00005 0.00005 -0.00005 D8 3.14146 0.00000 0.00000 0.00008 0.00008 3.14154 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 D11 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00004 D12 -3.14150 0.00000 0.00000 -0.00005 -0.00005 -3.14155 D13 3.14150 0.00000 0.00000 0.00006 0.00006 3.14156 D14 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D15 -0.00014 0.00000 0.00000 0.00007 0.00007 -0.00006 D16 3.14141 0.00000 0.00000 0.00011 0.00011 3.14152 D17 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14157 D18 0.00010 0.00000 0.00000 -0.00007 -0.00007 0.00003 D19 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D20 -3.14148 0.00000 0.00000 -0.00008 -0.00008 -3.14155 D21 -3.14154 0.00000 0.00000 -0.00003 -0.00003 -3.14156 D22 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D23 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D24 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 Item Value Threshold Converged? Maximum Force 0.011265 0.000450 NO RMS Force 0.004206 0.000300 NO Maximum Displacement 0.046462 0.001800 NO RMS Displacement 0.016264 0.001200 NO Predicted change in Energy=-1.198210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.267676 0.837883 0.000004 2 1 0 1.859454 1.544939 -0.000020 3 1 0 0.408223 -2.382822 0.000024 4 7 0 0.237774 -1.387828 0.000010 5 7 0 1.082989 0.899828 -0.000011 6 7 0 -1.320764 0.487995 0.000000 7 5 0 1.361572 -0.503083 0.000004 8 1 0 2.481784 -0.916950 0.000013 9 5 0 -0.245107 1.430693 0.000027 10 1 0 -0.446788 2.607760 0.000086 11 5 0 -1.116458 -0.927618 -0.000021 12 1 0 -2.034987 -1.690811 -0.000066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.187258 0.000000 3 H 4.187287 4.187288 0.000000 4 N 3.351279 3.351264 1.009488 0.000000 5 N 3.351238 1.009487 3.351284 2.438804 0.000000 6 N 1.009487 3.351256 3.351266 2.438801 2.438777 7 B 3.869060 2.107672 2.107675 1.430278 1.430304 8 H 5.063280 2.539329 2.539377 2.292882 2.292882 9 B 2.107655 2.107659 3.869075 2.859587 1.430265 10 H 2.539310 2.539358 5.063295 4.053807 2.292869 11 B 2.107676 3.869055 2.107669 1.430293 2.859568 12 H 2.539377 5.063274 2.539321 2.292867 4.053787 6 7 8 9 10 6 N 0.000000 7 B 2.859573 0.000000 8 H 4.053793 1.194220 0.000000 9 B 1.430286 2.514142 3.598244 0.000000 10 H 2.292867 3.598265 4.582588 1.194220 0.000000 11 B 1.430280 2.514132 3.598257 2.514137 3.598243 12 H 2.292882 3.598237 4.582584 3.598258 4.582585 11 12 11 B 0.000000 12 H 1.194219 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 1.240192 2.075171 0.000002 2 1 0 1.177074 -2.111612 -0.000022 3 1 0 -2.417261 0.036442 0.000022 4 7 0 -1.407888 0.021213 0.000008 5 7 0 0.685576 -1.229855 -0.000013 6 7 0 0.722313 1.208645 -0.000002 7 5 0 -0.744637 -1.245986 0.000002 8 1 0 -1.357241 -2.271109 0.000011 9 5 0 1.451375 -0.021878 0.000025 10 1 0 2.645459 -0.039852 0.000084 11 5 0 -0.706741 1.267860 -0.000023 12 1 0 -1.288215 2.310955 -0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2723776 5.2722907 2.6361671 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8158705168 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\sp_borazine_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.776431 0.000003 0.000001 -0.630202 Ang= 78.13 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=27367172. 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) = -242.684592874 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0096 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 -0.000268614 0.000096614 -0.000000006 2 1 0.000219224 0.000182907 0.000000740 3 1 0.000049496 -0.000280597 -0.000000595 4 7 0.000139089 -0.000835745 -0.000000255 5 7 0.000681332 0.000527828 0.000000750 6 7 -0.000806873 0.000290447 0.000000301 7 5 -0.000862539 0.000328176 -0.000000155 8 1 0.000349920 -0.000130040 -0.000000184 9 5 0.000143851 -0.000891799 -0.000000188 10 1 -0.000062254 0.000368738 -0.000001002 11 5 0.000705879 0.000581147 -0.000000132 12 1 -0.000288511 -0.000237678 0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000891799 RMS 0.000385963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448300 RMS 0.000233113 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.20D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 5.0454D-01 2.3161D-01 Trust test= 9.79D-01 RLast= 7.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21986 0.22000 0.22000 0.25047 0.25049 Eigenvalues --- 0.25049 0.35968 0.35969 0.38837 0.38838 Eigenvalues --- 0.38838 0.39808 0.44494 0.44494 0.44992 RFO step: Lambda=-8.95902237D-06 EMin= 1.61874259D-02 Quartic linear search produced a step of -0.02751. Iteration 1 RMS(Cart)= 0.00085030 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90765 0.00029 0.00050 0.00004 0.00053 1.90819 R2 1.90765 0.00029 0.00050 0.00004 0.00053 1.90819 R3 1.90766 0.00028 0.00050 0.00004 0.00053 1.90819 R4 2.70283 0.00029 0.00079 -0.00022 0.00057 2.70340 R5 2.70286 0.00028 0.00079 -0.00024 0.00056 2.70342 R6 2.70288 0.00027 0.00079 -0.00026 0.00054 2.70342 R7 2.70281 0.00030 0.00079 -0.00018 0.00062 2.70342 R8 2.70285 0.00030 0.00079 -0.00020 0.00059 2.70344 R9 2.70284 0.00028 0.00079 -0.00023 0.00056 2.70340 R10 2.25675 0.00037 0.00003 0.00141 0.00144 2.25819 R11 2.25675 0.00037 0.00003 0.00142 0.00145 2.25819 R12 2.25675 0.00037 0.00003 0.00141 0.00144 2.25819 A1 2.06807 0.00022 0.00001 0.00095 0.00096 2.06903 A2 2.06804 0.00022 0.00001 0.00096 0.00098 2.06902 A3 2.14707 -0.00044 -0.00003 -0.00191 -0.00194 2.14513 A4 2.06803 0.00022 0.00001 0.00098 0.00099 2.06902 A5 2.06807 0.00022 0.00001 0.00097 0.00098 2.06905 A6 2.14708 -0.00045 -0.00003 -0.00195 -0.00197 2.14511 A7 2.06803 0.00023 0.00001 0.00098 0.00100 2.06903 A8 2.06807 0.00022 0.00001 0.00095 0.00096 2.06904 A9 2.14708 -0.00045 -0.00003 -0.00193 -0.00196 2.14512 A10 2.04171 0.00045 0.00003 0.00194 0.00196 2.04367 A11 2.12076 -0.00022 -0.00001 -0.00097 -0.00099 2.11977 A12 2.12072 -0.00022 -0.00001 -0.00096 -0.00098 2.11974 A13 2.04171 0.00044 0.00003 0.00193 0.00196 2.04367 A14 2.12075 -0.00022 -0.00001 -0.00097 -0.00098 2.11977 A15 2.12072 -0.00022 -0.00001 -0.00096 -0.00097 2.11975 A16 2.04172 0.00044 0.00003 0.00192 0.00195 2.04366 A17 2.12071 -0.00022 -0.00001 -0.00095 -0.00096 2.11975 A18 2.12076 -0.00022 -0.00001 -0.00097 -0.00098 2.11977 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D3 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D5 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D6 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D7 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D8 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D12 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D13 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D14 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D15 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D16 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D17 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D18 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D19 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D20 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D21 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D22 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000233 0.000300 YES Maximum Displacement 0.002613 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-5.477636D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.269028 0.838353 0.000004 2 1 0 1.860573 1.545843 0.000019 3 1 0 0.408470 -2.384205 -0.000010 4 7 0 0.237960 -1.388935 -0.000004 5 7 0 1.083889 0.900553 0.000010 6 7 0 -1.321844 0.488383 0.000002 7 5 0 1.361134 -0.502912 0.000004 8 1 0 2.482056 -0.917060 0.000007 9 5 0 -0.245030 1.430236 0.000018 10 1 0 -0.446835 2.608057 0.000044 11 5 0 -1.116106 -0.927323 -0.000011 12 1 0 -2.035224 -1.691003 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189766 0.000000 3 H 4.189734 4.189735 0.000000 4 N 3.353476 3.353475 1.009770 0.000000 5 N 3.353494 1.009770 3.353480 2.440769 0.000000 6 N 1.009770 3.353505 3.353468 2.440761 2.440786 7 B 3.870021 2.108752 2.108751 1.430579 1.430587 8 H 5.065004 2.540105 2.540133 2.293171 2.293161 9 B 2.108766 2.108773 3.870016 2.860246 1.430591 10 H 2.540126 2.540163 5.065000 4.055230 2.293183 11 B 2.108753 3.870034 2.108752 1.430588 2.860264 12 H 2.540139 5.065018 2.540112 2.293167 4.055248 6 7 8 9 10 6 N 0.000000 7 B 2.860251 0.000000 8 H 4.055234 1.194983 0.000000 9 B 1.430600 2.513329 3.598165 0.000000 10 H 2.293177 3.598177 4.583105 1.194984 0.000000 11 B 1.430577 2.513333 3.598176 2.513336 3.598171 12 H 2.293171 3.598167 4.583100 3.598184 4.583110 11 12 11 B 0.000000 12 H 1.194984 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -1.779750 1.638235 0.000001 2 1 0 2.308643 0.722168 0.000016 3 1 0 -0.528885 -2.360415 -0.000014 4 7 0 -0.308103 -1.375077 -0.000008 5 7 0 1.344920 0.420714 0.000006 6 7 0 -1.036814 0.954363 -0.000001 7 5 0 1.067625 -0.982741 0.000001 8 1 0 1.946842 -1.792039 0.000003 9 5 0 0.317269 1.415965 0.000015 10 1 0 0.578527 2.582040 0.000040 11 5 0 -1.384898 -0.433221 -0.000014 12 1 0 -2.525376 -0.790004 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691738 5.2691041 2.6345695 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7550216868 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\sp_borazine_opthigh.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.775859 0.000000 0.000001 -0.630907 Ang= -78.23 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684598908 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0096 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 0.000032109 -0.000011875 -0.000000032 2 1 -0.000028026 -0.000020050 0.000000020 3 1 -0.000005857 0.000033251 -0.000000060 4 7 0.000044406 -0.000257532 -0.000000037 5 7 0.000187138 0.000164968 0.000000286 6 7 -0.000234392 0.000113886 0.000000139 7 5 -0.000233480 0.000082298 -0.000000059 8 1 0.000049474 -0.000019466 -0.000000038 9 5 0.000041516 -0.000259714 0.000000364 10 1 -0.000008000 0.000051642 -0.000000390 11 5 0.000196378 0.000155632 -0.000000546 12 1 -0.000041265 -0.000033039 0.000000355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259714 RMS 0.000105874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114406 RMS 0.000047620 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-06 DEPred=-5.48D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 5.0454D-01 1.9799D-02 Trust test= 1.10D+00 RLast= 6.60D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.01619 Eigenvalues --- 0.01619 0.01619 0.01619 0.01619 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16756 0.22000 0.22004 0.24997 0.25049 Eigenvalues --- 0.25049 0.35969 0.35974 0.38835 0.38838 Eigenvalues --- 0.38838 0.40243 0.44494 0.44494 0.46766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.95738233D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24512 -0.24512 Iteration 1 RMS(Cart)= 0.00020597 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90819 -0.00003 0.00013 -0.00024 -0.00011 1.90808 R2 1.90819 -0.00003 0.00013 -0.00024 -0.00011 1.90808 R3 1.90819 -0.00003 0.00013 -0.00024 -0.00011 1.90808 R4 2.70340 0.00001 0.00014 -0.00015 -0.00001 2.70340 R5 2.70342 0.00001 0.00014 -0.00013 0.00001 2.70342 R6 2.70342 0.00001 0.00013 -0.00012 0.00001 2.70343 R7 2.70342 0.00000 0.00015 -0.00018 -0.00003 2.70339 R8 2.70344 -0.00001 0.00015 -0.00020 -0.00006 2.70339 R9 2.70340 0.00002 0.00014 -0.00011 0.00003 2.70343 R10 2.25819 0.00005 0.00035 -0.00006 0.00029 2.25848 R11 2.25819 0.00005 0.00035 -0.00007 0.00029 2.25848 R12 2.25819 0.00005 0.00035 -0.00007 0.00029 2.25848 A1 2.06903 0.00006 0.00024 0.00010 0.00033 2.06937 A2 2.06902 0.00006 0.00024 0.00011 0.00035 2.06937 A3 2.14513 -0.00011 -0.00047 -0.00020 -0.00068 2.14445 A4 2.06902 0.00006 0.00024 0.00010 0.00034 2.06936 A5 2.06905 0.00005 0.00024 0.00005 0.00029 2.06934 A6 2.14511 -0.00010 -0.00048 -0.00015 -0.00063 2.14448 A7 2.06903 0.00006 0.00024 0.00010 0.00035 2.06937 A8 2.06904 0.00006 0.00024 0.00009 0.00033 2.06937 A9 2.14512 -0.00011 -0.00048 -0.00020 -0.00068 2.14445 A10 2.04367 0.00011 0.00048 0.00016 0.00064 2.04432 A11 2.11977 -0.00005 -0.00024 -0.00008 -0.00032 2.11945 A12 2.11974 -0.00005 -0.00024 -0.00008 -0.00032 2.11942 A13 2.04367 0.00011 0.00048 0.00018 0.00066 2.04433 A14 2.11977 -0.00006 -0.00024 -0.00009 -0.00033 2.11944 A15 2.11975 -0.00006 -0.00024 -0.00009 -0.00033 2.11941 A16 2.04366 0.00011 0.00048 0.00020 0.00068 2.04434 A17 2.11975 -0.00006 -0.00024 -0.00010 -0.00034 2.11941 A18 2.11977 -0.00006 -0.00024 -0.00010 -0.00034 2.11943 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D6 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D7 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 D8 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D11 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D12 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D13 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D14 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D15 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D16 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 D19 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D20 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D21 -3.14159 0.00000 -0.00001 0.00000 0.00000 -3.14159 D22 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000558 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-3.585769D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,5) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.4306 -DE/DX = 0.0 ! ! R5 R(4,11) 1.4306 -DE/DX = 0.0 ! ! R6 R(5,7) 1.4306 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4306 -DE/DX = 0.0 ! ! R8 R(6,9) 1.4306 -DE/DX = 0.0 ! ! R9 R(6,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(7,8) 1.195 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.195 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.195 -DE/DX = 0.0001 ! ! A1 A(3,4,7) 118.5469 -DE/DX = 0.0001 ! ! A2 A(3,4,11) 118.5462 -DE/DX = 0.0001 ! ! A3 A(7,4,11) 122.907 -DE/DX = -0.0001 ! ! A4 A(2,5,7) 118.5463 -DE/DX = 0.0001 ! ! A5 A(2,5,9) 118.5479 -DE/DX = 0.0 ! ! A6 A(7,5,9) 122.9058 -DE/DX = -0.0001 ! ! A7 A(1,6,9) 118.5464 -DE/DX = 0.0001 ! ! A8 A(1,6,11) 118.5472 -DE/DX = 0.0001 ! ! A9 A(9,6,11) 122.9064 -DE/DX = -0.0001 ! ! A10 A(4,7,5) 117.0939 -DE/DX = 0.0001 ! ! A11 A(4,7,8) 121.4538 -DE/DX = -0.0001 ! ! A12 A(5,7,8) 121.4523 -DE/DX = -0.0001 ! ! A13 A(5,9,6) 117.0936 -DE/DX = 0.0001 ! ! A14 A(5,9,10) 121.4539 -DE/DX = -0.0001 ! ! A15 A(6,9,10) 121.4525 -DE/DX = -0.0001 ! ! A16 A(4,11,6) 117.0933 -DE/DX = 0.0001 ! ! A17 A(4,11,12) 121.4527 -DE/DX = -0.0001 ! ! A18 A(6,11,12) 121.454 -DE/DX = -0.0001 ! ! D1 D(3,4,7,5) 179.9999 -DE/DX = 0.0 ! ! D2 D(3,4,7,8) -0.0002 -DE/DX = 0.0 ! ! D3 D(11,4,7,5) 0.0002 -DE/DX = 0.0 ! ! D4 D(11,4,7,8) -179.9999 -DE/DX = 0.0 ! ! D5 D(3,4,11,6) 179.9998 -DE/DX = 0.0 ! ! D6 D(3,4,11,12) -0.0006 -DE/DX = 0.0 ! ! D7 D(7,4,11,6) -0.0005 -DE/DX = 0.0 ! ! D8 D(7,4,11,12) -180.0008 -DE/DX = 0.0 ! ! D9 D(2,5,7,4) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -0.0002 -DE/DX = 0.0 ! ! D11 D(9,5,7,4) 0.0005 -DE/DX = 0.0 ! ! D12 D(9,5,7,8) -179.9994 -DE/DX = 0.0 ! ! D13 D(2,5,9,6) 179.9999 -DE/DX = 0.0 ! ! D14 D(2,5,9,10) -0.0004 -DE/DX = 0.0 ! ! D15 D(7,5,9,6) -0.0008 -DE/DX = 0.0 ! ! D16 D(7,5,9,10) -180.0012 -DE/DX = 0.0 ! ! D17 D(1,6,9,5) -179.9998 -DE/DX = 0.0 ! ! D18 D(1,6,9,10) 0.0006 -DE/DX = 0.0 ! ! D19 D(11,6,9,5) 0.0005 -DE/DX = 0.0 ! ! D20 D(11,6,9,10) 180.0008 -DE/DX = 0.0 ! ! D21 D(1,6,11,4) -179.9996 -DE/DX = 0.0 ! ! D22 D(1,6,11,12) 0.0007 -DE/DX = 0.0 ! ! D23 D(9,6,11,4) 0.0001 -DE/DX = 0.0 ! ! D24 D(9,6,11,12) 180.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.269028 0.838353 0.000004 2 1 0 1.860573 1.545843 0.000019 3 1 0 0.408470 -2.384205 -0.000010 4 7 0 0.237960 -1.388935 -0.000004 5 7 0 1.083889 0.900553 0.000010 6 7 0 -1.321844 0.488383 0.000002 7 5 0 1.361134 -0.502912 0.000004 8 1 0 2.482056 -0.917060 0.000007 9 5 0 -0.245030 1.430236 0.000018 10 1 0 -0.446835 2.608057 0.000044 11 5 0 -1.116106 -0.927323 -0.000011 12 1 0 -2.035224 -1.691003 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.189766 0.000000 3 H 4.189734 4.189735 0.000000 4 N 3.353476 3.353475 1.009770 0.000000 5 N 3.353494 1.009770 3.353480 2.440769 0.000000 6 N 1.009770 3.353505 3.353468 2.440761 2.440786 7 B 3.870021 2.108752 2.108751 1.430579 1.430587 8 H 5.065004 2.540105 2.540133 2.293171 2.293161 9 B 2.108766 2.108773 3.870016 2.860246 1.430591 10 H 2.540126 2.540163 5.065000 4.055230 2.293183 11 B 2.108753 3.870034 2.108752 1.430588 2.860264 12 H 2.540139 5.065018 2.540112 2.293167 4.055248 6 7 8 9 10 6 N 0.000000 7 B 2.860251 0.000000 8 H 4.055234 1.194983 0.000000 9 B 1.430600 2.513329 3.598165 0.000000 10 H 2.293177 3.598177 4.583105 1.194984 0.000000 11 B 1.430577 2.513333 3.598176 2.513336 3.598171 12 H 2.293171 3.598167 4.583100 3.598184 4.583110 11 12 11 B 0.000000 12 H 1.194984 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 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 -1.779750 1.638235 0.000001 2 1 0 2.308643 0.722168 0.000016 3 1 0 -0.528885 -2.360415 -0.000014 4 7 0 -0.308103 -1.375077 -0.000008 5 7 0 1.344920 0.420714 0.000006 6 7 0 -1.036814 0.954363 -0.000001 7 5 0 1.067625 -0.982741 0.000001 8 1 0 1.946842 -1.792039 0.000003 9 5 0 0.317269 1.415965 0.000015 10 1 0 0.578527 2.582040 0.000040 11 5 0 -1.384898 -0.433221 -0.000014 12 1 0 -2.525376 -0.790004 -0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2691738 5.2691041 2.6345695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.31544 -14.31544 -14.31544 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88855 -0.83511 -0.83511 -0.55129 Alpha occ. eigenvalues -- -0.52457 -0.52457 -0.43393 -0.43392 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36132 -0.31999 -0.31999 -0.27590 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08955 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12498 0.16897 0.19640 0.19640 0.24247 Alpha virt. eigenvalues -- 0.27177 0.27177 0.28696 0.34576 0.34577 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50090 0.55303 0.55303 0.63683 0.67024 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79022 0.79022 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87416 0.88021 0.88498 0.88905 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07238 1.07238 1.09348 Alpha virt. eigenvalues -- 1.11048 1.12917 1.20949 1.20950 1.24715 Alpha virt. eigenvalues -- 1.24715 1.30871 1.30872 1.31032 1.42175 Alpha virt. eigenvalues -- 1.42176 1.49857 1.66288 1.74483 1.74484 Alpha virt. eigenvalues -- 1.80259 1.80260 1.84789 1.84790 1.91399 Alpha virt. eigenvalues -- 1.93280 1.93281 1.98894 2.14883 2.14883 Alpha virt. eigenvalues -- 2.29923 2.32515 2.33073 2.33073 2.34730 Alpha virt. eigenvalues -- 2.34730 2.35642 2.37699 2.37699 2.44106 Alpha virt. eigenvalues -- 2.47252 2.49639 2.49640 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71119 2.71120 2.73524 2.90066 2.90066 Alpha virt. eigenvalues -- 2.90143 3.11293 3.14820 3.14821 3.15235 Alpha virt. eigenvalues -- 3.44242 3.44243 3.56543 3.62927 3.62928 Alpha virt. eigenvalues -- 4.02026 4.16610 4.16611 4.31356 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455385 -0.000108 -0.000108 0.002246 0.002246 0.356160 2 H -0.000108 0.455385 -0.000108 0.002246 0.356159 0.002246 3 H -0.000108 -0.000108 0.455388 0.356160 0.002246 0.002246 4 N 0.002246 0.002246 0.356160 6.334943 -0.026707 -0.026707 5 N 0.002246 0.356159 0.002246 -0.026707 6.334967 -0.026702 6 N 0.356160 0.002246 0.002246 -0.026707 -0.026702 6.334952 7 B 0.000833 -0.030053 -0.030054 0.460224 0.460218 -0.017043 8 H 0.000008 -0.003447 -0.003448 -0.037298 -0.037300 -0.000062 9 B -0.030051 -0.030050 0.000833 -0.017042 0.460212 0.460213 10 H -0.003447 -0.003447 0.000008 -0.000062 -0.037299 -0.037299 11 B -0.030054 0.000833 -0.030052 0.460213 -0.017042 0.460227 12 H -0.003448 0.000008 -0.003447 -0.037300 -0.000062 -0.037298 7 8 9 10 11 12 1 H 0.000833 0.000008 -0.030051 -0.003447 -0.030054 -0.003448 2 H -0.030053 -0.003447 -0.030050 -0.003447 0.000833 0.000008 3 H -0.030054 -0.003448 0.000833 0.000008 -0.030052 -0.003447 4 N 0.460224 -0.037298 -0.017042 -0.000062 0.460213 -0.037300 5 N 0.460218 -0.037300 0.460212 -0.037299 -0.017042 -0.000062 6 N -0.017043 -0.000062 0.460213 -0.037299 0.460227 -0.037298 7 B 3.477750 0.383130 -0.009040 0.002905 -0.009037 0.002905 8 H 0.383130 0.779487 0.002905 -0.000098 0.002905 -0.000098 9 B -0.009040 0.002905 3.477725 0.383128 -0.009035 0.002905 10 H 0.002905 -0.000098 0.383128 0.779482 0.002905 -0.000098 11 B -0.009037 0.002905 -0.009035 0.002905 3.477743 0.383130 12 H 0.002905 -0.000098 0.002905 -0.000098 0.383130 0.779485 Mulliken charges: 1 1 H 0.250337 2 H 0.250336 3 H 0.250334 4 N -0.470917 5 N -0.470936 6 N -0.470932 7 B 0.307260 8 H -0.086684 9 B 0.307296 10 H -0.086677 11 B 0.307264 12 H -0.086682 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N -0.220582 5 N -0.220600 6 N -0.220596 7 B 0.220576 9 B 0.220619 11 B 0.220582 Electronic spatial extent (au): = 476.2105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2428 YY= -33.2428 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1928 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8326 YYY= -11.3503 ZZZ= 0.0000 XYY= -8.8325 XXY= 11.3507 XXZ= 0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8647 YYYY= -303.8627 ZZZZ= -36.6053 XXXY= -0.0001 XXXZ= -0.0010 YYYX= 0.0001 YYYZ= -0.0011 ZZZX= -0.0010 ZZZY= -0.0011 XXYY= -101.2882 XXZZ= -61.7506 YYZZ= -61.7499 XXYZ= -0.0003 YYXZ= -0.0004 ZZXY= 0.0001 N-N= 1.977550216868D+02 E-N=-9.595134002096D+02 KE= 2.403805390812D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|SJP211|14 -Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine||b orazine opthigh||0,1|H,-2.2690275689,0.8383528089,0.0000044632|H,1.860 5725829,1.5458431113,0.0000191432|H,0.4084695693,-2.3842051552,-0.0000 10403|N,0.2379604322,-1.3889352713,-0.000004442|N,1.0838894702,0.90055 29452,0.0000095269|N,-1.321844057,0.488382746,0.0000024548|B,1.3611339 877,-0.5029121598,0.0000039512|H,2.4820559808,-0.9170601192,0.00000669 05|B,-0.2450295221,1.4302358016,0.0000179956|H,-0.4468349807,2.6080568 642,0.0000437141|B,-1.1161058561,-0.9273231302,-0.0000106449|H,-2.0352 240384,-1.6910034415,-0.0000324497||Version=EM64W-G09RevD.01|State=1-A |HF=-242.6845989|RMSD=9.875e-009|RMSF=1.059e-004|Dipole=-0.0000098,0.0 00022,0.0000028|Quadrupole=0.8868264,0.8868715,-1.7736978,0.0000211,-0 .0000011,0.0000007|PG=C01 [X(B3H6N3)]||@ FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 14 16:44:43 2013.