Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86106/Gau-10019.inp" -scrdir="/home/scan-user-1/run/86106/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6329359.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity nosymm int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.56119 -0.34653 0. H -0.89452 0.59627 0.00048 H -0.89452 -0.81752 -0.81674 B 1.01881 -0.34653 0. H 1.41215 -1.30892 0.55812 H 1.41215 -0.34869 -1.11251 H 1.41215 0.61801 0.55439 H -0.89452 -0.81836 0.81626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,8) 1.0 estimate D2E/DX2 ! ! R5 R(4,5) 1.18 estimate D2E/DX2 ! ! R6 R(4,6) 1.18 estimate D2E/DX2 ! ! R7 R(4,7) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 149.8596 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -90.1404 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 29.8596 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -90.1404 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 29.8596 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 149.8596 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 29.8596 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 149.8596 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -90.1404 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.561188 -0.346535 0.000000 2 1 0 -0.894521 0.596274 0.000482 3 1 0 -0.894521 -0.817522 -0.816738 4 5 0 1.018812 -0.346535 0.000000 5 1 0 1.412145 -1.308920 0.558125 6 1 0 1.412145 -0.348692 -1.112513 7 1 0 1.412145 0.618008 0.554388 8 1 0 -0.894521 -0.818357 0.816255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 B 1.580000 2.133010 2.133010 0.000000 5 H 2.265333 3.043262 2.729914 1.180000 0.000000 6 H 2.265333 2.729914 2.372340 1.180000 1.926932 7 H 2.265333 2.372340 3.043262 1.180000 1.926932 8 H 1.000000 1.632993 1.632993 2.133010 2.372340 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 H 3.043262 2.729914 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Rotational constants (GHZ): 78.6012632 18.9135390 18.9135390 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7571243512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2169790028 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41479 -6.65390 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10419 0.10419 0.21537 0.23229 Alpha virt. eigenvalues -- 0.23229 0.26895 0.45768 0.45768 0.47918 Alpha virt. eigenvalues -- 0.66553 0.67500 0.67500 0.80608 0.80810 Alpha virt. eigenvalues -- 0.80810 0.88566 0.94494 0.94494 1.05443 Alpha virt. eigenvalues -- 1.16913 1.16913 1.46982 1.57082 1.57082 Alpha virt. eigenvalues -- 1.70505 1.83993 1.83993 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20198 2.20198 2.26458 2.26458 2.32678 Alpha virt. eigenvalues -- 2.50429 2.50429 2.58023 2.70261 2.74085 Alpha virt. eigenvalues -- 2.74085 2.96979 2.96979 3.11149 3.22140 Alpha virt. eigenvalues -- 3.27901 3.27901 3.41833 3.41833 3.63752 Alpha virt. eigenvalues -- 4.15336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.393584 0.348333 0.348333 0.203144 -0.028831 -0.028831 2 H 0.348333 0.403488 -0.019981 -0.020732 0.003751 0.000514 3 H 0.348333 -0.019981 0.403488 -0.020732 0.000514 -0.004198 4 B 0.203144 -0.020732 -0.020732 3.635218 0.422677 0.422677 5 H -0.028831 0.003751 0.000514 0.422677 0.754370 -0.019644 6 H -0.028831 0.000514 -0.004198 0.422677 -0.019644 0.754370 7 H -0.028831 -0.004198 0.003751 0.422677 -0.019644 -0.019644 8 H 0.348333 -0.019981 -0.019981 -0.020732 -0.004198 0.003751 7 8 1 N -0.028831 0.348333 2 H -0.004198 -0.019981 3 H 0.003751 -0.019981 4 B 0.422677 -0.020732 5 H -0.019644 -0.004198 6 H -0.019644 0.003751 7 H 0.754369 0.000514 8 H 0.000514 0.403488 Mulliken charges: 1 1 N -0.555233 2 H 0.308806 3 H 0.308806 4 B -0.044197 5 H -0.108997 6 H -0.108996 7 H -0.108996 8 H 0.308806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.371185 4 B -0.371185 Electronic spatial extent (au): = 123.1242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7548 Y= 0.0000 Z= 0.0000 Tot= 5.7548 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0822 YY= -15.3583 ZZ= -15.3583 XY= 1.9942 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8159 YY= 0.9080 ZZ= 0.9080 XY= 1.9942 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4992 YYY= 17.0807 ZZZ= 0.4912 XYY= -10.9642 XXY= 6.2661 XXZ= 0.0000 XZZ= -10.2731 YZZ= 4.2081 YYZ= -0.4912 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.0331 YYYY= -45.0962 ZZZZ= -32.4860 XXXY= 8.8364 XXXZ= 0.0000 YYYX= 9.9137 YYYZ= 0.5107 ZZZX= 0.4931 ZZZY= -0.1702 XXYY= -27.1275 XXZZ= -24.9561 YYZZ= -11.9008 XXYZ= 0.0000 YYXZ= -0.4931 ZZXY= 4.5658 N-N= 4.175712435123D+01 E-N=-2.757197323960D+02 KE= 8.261192332303D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001598026 0.000000585 -0.000000541 2 1 -0.008623649 0.013375661 -0.001083220 3 1 -0.008624829 -0.007625958 -0.011041911 4 5 0.026926536 -0.000000311 0.000000647 5 1 -0.000883735 -0.014563176 0.007378242 6 1 -0.000883296 0.000891687 -0.016301506 7 1 -0.000884079 0.013671471 0.008923230 8 1 -0.008624975 -0.005749959 0.012125058 ------------------------------------------------------------------- Cartesian Forces: Max 0.026926536 RMS 0.009774353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024275427 RMS 0.009179032 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.76005867D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04540428 RMS(Int)= 0.00151406 Iteration 2 RMS(Cart)= 0.00149344 RMS(Int)= 0.00046690 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01548 0.00000 0.03188 0.03188 1.92161 R2 1.88973 0.01548 0.00000 0.03189 0.03189 1.92161 R3 2.98577 0.02428 0.00000 0.09292 0.09292 3.07868 R4 1.88973 0.01549 0.00000 0.03189 0.03189 1.92161 R5 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R6 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R7 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 A1 1.91063 -0.00347 0.00000 -0.02056 -0.02077 1.88986 A2 1.91063 0.00347 0.00000 0.02056 0.02034 1.93097 A3 1.91063 -0.00347 0.00000 -0.02056 -0.02077 1.88986 A4 1.91063 0.00347 0.00000 0.02057 0.02035 1.93098 A5 1.91063 -0.00347 0.00000 -0.02057 -0.02078 1.88986 A6 1.91063 0.00347 0.00000 0.02057 0.02035 1.93098 A7 1.91063 -0.00699 0.00000 -0.04140 -0.04233 1.86830 A8 1.91063 -0.00699 0.00000 -0.04140 -0.04233 1.86830 A9 1.91063 -0.00699 0.00000 -0.04140 -0.04234 1.86829 A10 1.91063 0.00699 0.00000 0.04140 0.04037 1.95100 A11 1.91063 0.00699 0.00000 0.04140 0.04037 1.95100 A12 1.91063 0.00699 0.00000 0.04140 0.04037 1.95100 D1 2.61554 0.00065 0.00000 0.05852 0.05852 2.67406 D2 -1.57325 0.00065 0.00000 0.05852 0.05852 -1.51473 D3 0.52115 0.00065 0.00000 0.05852 0.05852 0.57967 D4 -1.57325 0.00065 0.00000 0.05852 0.05852 -1.51473 D5 0.52115 0.00065 0.00000 0.05852 0.05852 0.57967 D6 2.61554 0.00065 0.00000 0.05852 0.05852 2.67406 D7 0.52115 0.00065 0.00000 0.05852 0.05852 0.57967 D8 2.61554 0.00065 0.00000 0.05852 0.05852 2.67407 D9 -1.57325 0.00065 0.00000 0.05852 0.05852 -1.51473 Item Value Threshold Converged? Maximum Force 0.024275 0.000015 NO RMS Force 0.009179 0.000010 NO Maximum Displacement 0.097453 0.000060 NO RMS Displacement 0.045240 0.000040 NO Predicted change in Energy=-4.662533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.561828 -0.346536 0.000000 2 1 0 -0.920212 0.604541 -0.032321 3 1 0 -0.920222 -0.850063 -0.807493 4 5 0 1.067341 -0.346536 0.000000 5 1 0 1.421882 -1.360490 0.555901 6 1 0 1.421880 -0.320981 -1.156063 7 1 0 1.421873 0.641869 0.600161 8 1 0 -0.920220 -0.794081 0.839815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016873 0.000000 3 H 1.016873 1.648261 0.000000 4 B 1.629169 2.203624 2.203632 0.000000 5 H 2.296135 3.113319 2.757686 1.209475 0.000000 6 H 2.296134 2.757677 2.426288 1.209476 2.002848 7 H 2.296128 2.426270 3.113320 1.209475 2.002848 8 H 1.016873 1.648261 1.648259 2.203630 2.426287 6 7 8 6 H 0.000000 7 H 2.002849 0.000000 8 H 3.113324 2.757677 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.5307493 17.9936358 17.9936329 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7972485483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.019977 -0.000001 -0.000003 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2224565612 A.U. after 11 cycles NFock= 11 Conv=0.47D-09 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004549078 -0.000000569 0.000000084 2 1 -0.001469500 0.000381589 -0.001005544 3 1 -0.001469547 -0.001061213 0.000172418 4 5 0.016825066 -0.000000124 -0.000000359 5 1 -0.002622230 -0.001665289 -0.000017714 6 1 -0.002622732 0.000848049 -0.001432643 7 1 -0.002622101 0.000817155 0.001450945 8 1 -0.001469878 0.000680402 0.000832813 ------------------------------------------------------------------- Cartesian Forces: Max 0.016825066 RMS 0.003778635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008958002 RMS 0.002457690 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.48D-03 DEPred=-4.66D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6259D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05499 0.05499 0.06163 0.06163 Eigenvalues --- 0.12409 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16031 0.22904 0.26185 0.26185 0.28312 Eigenvalues --- 0.47688 0.47688 0.49507 RFO step: Lambda=-1.99743522D-03 EMin= 2.27347724D-03 Quartic linear search produced a step of 0.40674. Iteration 1 RMS(Cart)= 0.09247444 RMS(Int)= 0.00974166 Iteration 2 RMS(Cart)= 0.00840409 RMS(Int)= 0.00058327 Iteration 3 RMS(Cart)= 0.00004447 RMS(Int)= 0.00058139 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92161 0.00091 0.01297 -0.00770 0.00527 1.92688 R2 1.92161 0.00091 0.01297 -0.00770 0.00527 1.92688 R3 3.07868 0.00896 0.03779 0.01860 0.05639 3.13508 R4 1.92161 0.00091 0.01297 -0.00770 0.00527 1.92688 R5 2.28558 0.00062 0.02266 -0.01464 0.00801 2.29359 R6 2.28558 0.00062 0.02266 -0.01465 0.00801 2.29359 R7 2.28558 0.00062 0.02266 -0.01464 0.00801 2.29359 A1 1.88986 -0.00118 -0.00845 -0.00335 -0.01194 1.87792 A2 1.93097 0.00113 0.00827 0.00321 0.01133 1.94230 A3 1.88986 -0.00118 -0.00845 -0.00335 -0.01194 1.87792 A4 1.93098 0.00113 0.00828 0.00321 0.01134 1.94232 A5 1.88986 -0.00118 -0.00845 -0.00335 -0.01194 1.87791 A6 1.93098 0.00113 0.00828 0.00322 0.01134 1.94232 A7 1.86830 -0.00368 -0.01722 -0.01749 -0.03582 1.83248 A8 1.86830 -0.00368 -0.01722 -0.01750 -0.03583 1.83247 A9 1.86829 -0.00368 -0.01722 -0.01749 -0.03582 1.83247 A10 1.95100 0.00334 0.01642 0.01584 0.03089 1.98189 A11 1.95100 0.00333 0.01642 0.01584 0.03089 1.98189 A12 1.95100 0.00333 0.01642 0.01583 0.03089 1.98189 D1 2.67406 0.00059 0.02380 0.18934 0.21315 2.88721 D2 -1.51473 0.00059 0.02380 0.18934 0.21315 -1.30158 D3 0.57967 0.00059 0.02380 0.18934 0.21314 0.79281 D4 -1.51473 0.00059 0.02380 0.18934 0.21314 -1.30158 D5 0.57967 0.00059 0.02380 0.18934 0.21314 0.79281 D6 2.67406 0.00059 0.02380 0.18934 0.21314 2.88720 D7 0.57967 0.00059 0.02380 0.18934 0.21315 0.79282 D8 2.67407 0.00059 0.02380 0.18934 0.21315 2.88721 D9 -1.51473 0.00059 0.02380 0.18934 0.21314 -1.30158 Item Value Threshold Converged? Maximum Force 0.008958 0.000015 NO RMS Force 0.002458 0.000010 NO Maximum Displacement 0.228107 0.000060 NO RMS Displacement 0.098517 0.000040 NO Predicted change in Energy=-1.341713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.557126 -0.346537 0.000000 2 1 0 -0.927285 0.591160 -0.153030 3 1 0 -0.927297 -0.947908 -0.735552 4 5 0 1.101885 -0.346537 0.000001 5 1 0 1.415881 -1.418868 0.473938 6 1 0 1.415869 -0.220809 -1.165636 7 1 0 1.415869 0.600075 0.691699 8 1 0 -0.927301 -0.682854 0.888579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019662 0.000000 3 H 1.019662 1.645619 0.000000 4 B 1.659012 2.240586 2.240595 0.000000 5 H 2.295054 3.150195 2.678648 1.213715 0.000000 6 H 2.295044 2.678625 2.490797 1.213714 2.030652 7 H 2.295045 2.490786 3.150194 1.213716 2.030653 8 H 1.019662 1.645618 1.645617 2.240597 2.490813 6 7 8 6 H 0.000000 7 H 2.030651 0.000000 8 H 3.150195 2.678640 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4022219 17.5898646 17.5898594 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4675635069 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.017468 -0.000001 0.000096 Rot= 1.000000 -0.000072 0.000000 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2241594648 A.U. after 11 cycles NFock= 11 Conv=0.28D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003894995 -0.000000122 0.000000482 2 1 0.000627086 -0.000793509 -0.000551924 3 1 0.000627374 -0.000081204 0.000963225 4 5 0.004183185 -0.000000104 0.000000043 5 1 -0.000723441 0.001141609 -0.001100379 6 1 -0.000723220 0.000382479 0.001538376 7 1 -0.000723164 -0.001523925 -0.000438317 8 1 0.000627175 0.000874776 -0.000411506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183185 RMS 0.001380886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002013359 RMS 0.000784621 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.70D-03 DEPred=-1.34D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.48D-01 DXNew= 8.4853D-01 1.9439D+00 Trust test= 1.27D+00 RLast= 6.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.05379 0.05379 0.06533 0.06533 Eigenvalues --- 0.12942 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16144 0.22468 0.26185 0.26185 0.28781 Eigenvalues --- 0.47688 0.47688 0.49962 RFO step: Lambda=-4.04612940D-04 EMin= 1.50877903D-03 Quartic linear search produced a step of 0.48774. Iteration 1 RMS(Cart)= 0.09142793 RMS(Int)= 0.00756667 Iteration 2 RMS(Cart)= 0.00679902 RMS(Int)= 0.00024150 Iteration 3 RMS(Cart)= 0.00002915 RMS(Int)= 0.00023942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92688 -0.00087 0.00257 -0.00305 -0.00048 1.92640 R2 1.92688 -0.00087 0.00257 -0.00305 -0.00048 1.92640 R3 3.13508 0.00201 0.02751 -0.00357 0.02394 3.15902 R4 1.92688 -0.00087 0.00257 -0.00305 -0.00048 1.92640 R5 2.29359 -0.00163 0.00391 -0.00906 -0.00515 2.28844 R6 2.29359 -0.00162 0.00391 -0.00905 -0.00515 2.28844 R7 2.29359 -0.00163 0.00391 -0.00906 -0.00515 2.28844 A1 1.87792 0.00032 -0.00583 0.00592 0.00007 1.87799 A2 1.94230 -0.00030 0.00553 -0.00556 -0.00007 1.94224 A3 1.87792 0.00032 -0.00582 0.00593 0.00007 1.87799 A4 1.94232 -0.00030 0.00553 -0.00557 -0.00007 1.94225 A5 1.87791 0.00032 -0.00582 0.00592 0.00007 1.87798 A6 1.94232 -0.00030 0.00553 -0.00556 -0.00006 1.94226 A7 1.83248 -0.00043 -0.01747 0.00649 -0.01143 1.82105 A8 1.83247 -0.00043 -0.01748 0.00650 -0.01143 1.82104 A9 1.83247 -0.00043 -0.01747 0.00650 -0.01143 1.82104 A10 1.98189 0.00035 0.01507 -0.00531 0.00918 1.99107 A11 1.98189 0.00035 0.01507 -0.00531 0.00918 1.99107 A12 1.98189 0.00035 0.01507 -0.00531 0.00918 1.99107 D1 2.88721 0.00040 0.10396 0.10567 0.20963 3.09684 D2 -1.30158 0.00040 0.10396 0.10567 0.20963 -1.09195 D3 0.79281 0.00040 0.10396 0.10567 0.20963 1.00244 D4 -1.30158 0.00040 0.10396 0.10567 0.20963 -1.09196 D5 0.79281 0.00040 0.10396 0.10567 0.20963 1.00244 D6 2.88720 0.00040 0.10396 0.10567 0.20963 3.09683 D7 0.79282 0.00040 0.10396 0.10567 0.20963 1.00244 D8 2.88721 0.00040 0.10396 0.10567 0.20963 3.09684 D9 -1.30158 0.00040 0.10396 0.10567 0.20963 -1.09195 Item Value Threshold Converged? Maximum Force 0.002013 0.000015 NO RMS Force 0.000785 0.000010 NO Maximum Displacement 0.221040 0.000060 NO RMS Displacement 0.095779 0.000040 NO Predicted change in Energy=-5.294853D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.558232 -0.346537 0.000001 2 1 0 -0.928236 0.564172 -0.270000 3 1 0 -0.928244 -1.035712 -0.653696 4 5 0 1.113448 -0.346536 0.000001 5 1 0 1.413344 -1.455364 0.383487 6 1 0 1.413332 -0.124225 -1.152017 7 1 0 1.413336 0.539988 0.768532 8 1 0 -0.928253 -0.568063 0.923691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019408 0.000000 3 H 1.019408 1.645251 0.000000 4 B 1.671680 2.251835 2.251841 0.000000 5 H 2.294269 3.160469 2.595167 1.210990 0.000000 6 H 2.294261 2.595147 2.561662 1.210991 2.032166 7 H 2.294263 2.561658 3.160468 1.210991 2.032164 8 H 1.019408 1.645251 1.645249 2.251848 2.561680 6 7 8 6 H 0.000000 7 H 2.032163 0.000000 8 H 3.160471 2.595167 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.3492366 17.4398192 17.4398124 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3837757397 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.004159 0.000000 0.000140 Rot= 1.000000 -0.000106 0.000000 0.000000 Ang= -0.01 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246554891 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001454632 0.000000300 -0.000000830 2 1 0.000689625 -0.000419461 -0.000008065 3 1 0.000689918 0.000202367 0.000367127 4 5 -0.001213661 0.000000285 0.000000321 5 1 0.000199446 0.000599828 -0.000316554 6 1 0.000199654 -0.000026121 0.000677499 7 1 0.000199572 -0.000574037 -0.000361152 8 1 0.000690079 0.000216838 -0.000358346 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454632 RMS 0.000541718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000622897 RMS 0.000431679 Search for a local minimum. Step number 4 out of a maximum of 38 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 3 4 DE= -4.96D-04 DEPred=-5.29D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 1.4270D+00 1.8898D+00 Trust test= 9.37D-01 RLast= 6.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.05380 0.05380 0.06648 0.06648 Eigenvalues --- 0.13699 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16058 0.22498 0.26185 0.26185 0.28113 Eigenvalues --- 0.47688 0.47688 0.49505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.25479643D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14809 -0.14809 Iteration 1 RMS(Cart)= 0.01947334 RMS(Int)= 0.00021646 Iteration 2 RMS(Cart)= 0.00022124 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92640 -0.00062 -0.00007 -0.00133 -0.00140 1.92500 R2 1.92640 -0.00062 -0.00007 -0.00133 -0.00140 1.92500 R3 3.15902 -0.00061 0.00354 -0.00551 -0.00196 3.15706 R4 1.92640 -0.00062 -0.00007 -0.00133 -0.00140 1.92500 R5 2.28844 -0.00060 -0.00076 -0.00170 -0.00246 2.28598 R6 2.28844 -0.00060 -0.00076 -0.00170 -0.00246 2.28598 R7 2.28844 -0.00060 -0.00076 -0.00170 -0.00246 2.28598 A1 1.87799 0.00048 0.00001 0.00326 0.00327 1.88126 A2 1.94224 -0.00045 -0.00001 -0.00306 -0.00308 1.93916 A3 1.87799 0.00048 0.00001 0.00326 0.00327 1.88125 A4 1.94225 -0.00045 -0.00001 -0.00306 -0.00308 1.93917 A5 1.87798 0.00048 0.00001 0.00326 0.00327 1.88125 A6 1.94226 -0.00045 -0.00001 -0.00307 -0.00308 1.93917 A7 1.82105 0.00051 -0.00169 0.00484 0.00312 1.82417 A8 1.82104 0.00051 -0.00169 0.00484 0.00313 1.82416 A9 1.82104 0.00051 -0.00169 0.00484 0.00313 1.82417 A10 1.99107 -0.00040 0.00136 -0.00382 -0.00248 1.98860 A11 1.99107 -0.00040 0.00136 -0.00381 -0.00248 1.98859 A12 1.99107 -0.00040 0.00136 -0.00381 -0.00248 1.98859 D1 3.09684 0.00008 0.03104 0.01137 0.04241 3.13925 D2 -1.09195 0.00008 0.03104 0.01137 0.04241 -1.04954 D3 1.00244 0.00008 0.03104 0.01137 0.04241 1.04486 D4 -1.09196 0.00008 0.03104 0.01137 0.04242 -1.04954 D5 1.00244 0.00008 0.03104 0.01137 0.04241 1.04486 D6 3.09683 0.00008 0.03104 0.01137 0.04242 3.13925 D7 1.00244 0.00008 0.03104 0.01137 0.04242 1.04486 D8 3.09684 0.00008 0.03104 0.01137 0.04241 3.13926 D9 -1.09195 0.00008 0.03104 0.01137 0.04242 -1.04954 Item Value Threshold Converged? Maximum Force 0.000623 0.000015 NO RMS Force 0.000432 0.000010 NO Maximum Displacement 0.044637 0.000060 NO RMS Displacement 0.019472 0.000040 NO Predicted change in Energy=-2.693266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560164 -0.346536 0.000000 2 1 0 -0.926978 0.557384 -0.293355 3 1 0 -0.926982 -1.052547 -0.636140 4 5 0 1.110479 -0.346535 0.000001 5 1 0 1.413712 -1.459563 0.364099 6 1 0 1.413706 -0.105337 -1.145960 7 1 0 1.413707 0.525298 0.781863 8 1 0 -0.926987 -0.544442 0.929492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018666 0.000000 3 H 1.018667 1.646019 0.000000 4 B 1.670642 2.248190 2.248193 0.000000 5 H 2.295122 3.158979 2.577788 1.209689 0.000000 6 H 2.295118 2.577778 2.576032 1.209690 2.028351 7 H 2.295119 2.576030 3.158980 1.209690 2.028349 8 H 1.018667 1.646018 1.646018 2.248197 2.576042 6 7 8 6 H 0.000000 7 H 2.028350 0.000000 8 H 3.158981 2.577788 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4885529 17.4591733 17.4591719 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4114726166 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.002464 0.000001 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= 0.00 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246862893 A.U. after 10 cycles NFock= 10 Conv=0.13D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000073664 0.000000111 -0.000000241 2 1 0.000216607 -0.000049876 0.000009255 3 1 0.000216746 0.000032981 0.000038638 4 5 -0.000737840 0.000000210 0.000000108 5 1 0.000053716 0.000018698 -0.000011970 6 1 0.000053707 0.000000767 0.000022200 7 1 0.000053667 -0.000019771 -0.000010393 8 1 0.000217060 0.000016880 -0.000047597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737840 RMS 0.000171839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576750 RMS 0.000145063 Search for a local minimum. Step number 5 out of a maximum of 38 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 4 5 DE= -3.08D-05 DEPred=-2.69D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8333D-01 Trust test= 1.14D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.05412 0.05413 0.06616 0.06616 Eigenvalues --- 0.11545 0.15412 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22656 0.26185 0.26185 0.28503 Eigenvalues --- 0.47688 0.47688 0.49088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.52994896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31466 -0.37583 0.06117 Iteration 1 RMS(Cart)= 0.00152248 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92500 -0.00012 -0.00041 -0.00002 -0.00043 1.92457 R2 1.92500 -0.00013 -0.00041 -0.00002 -0.00043 1.92457 R3 3.15706 -0.00058 -0.00208 -0.00175 -0.00384 3.15322 R4 1.92500 -0.00012 -0.00041 -0.00002 -0.00043 1.92457 R5 2.28598 -0.00001 -0.00046 0.00036 -0.00009 2.28589 R6 2.28598 -0.00001 -0.00046 0.00036 -0.00010 2.28589 R7 2.28598 -0.00001 -0.00046 0.00036 -0.00010 2.28589 A1 1.88126 0.00018 0.00102 0.00055 0.00157 1.88282 A2 1.93916 -0.00017 -0.00096 -0.00051 -0.00148 1.93768 A3 1.88125 0.00018 0.00102 0.00055 0.00157 1.88282 A4 1.93917 -0.00017 -0.00096 -0.00052 -0.00148 1.93769 A5 1.88125 0.00018 0.00102 0.00055 0.00157 1.88282 A6 1.93917 -0.00017 -0.00097 -0.00052 -0.00149 1.93769 A7 1.82417 0.00008 0.00168 -0.00056 0.00112 1.82529 A8 1.82416 0.00008 0.00168 -0.00056 0.00112 1.82528 A9 1.82417 0.00008 0.00168 -0.00056 0.00112 1.82528 A10 1.98860 -0.00006 -0.00134 0.00045 -0.00089 1.98770 A11 1.98859 -0.00006 -0.00134 0.00045 -0.00089 1.98770 A12 1.98859 -0.00006 -0.00134 0.00045 -0.00089 1.98770 D1 3.13925 0.00000 0.00052 0.00123 0.00175 3.14100 D2 -1.04954 0.00000 0.00052 0.00123 0.00175 -1.04779 D3 1.04486 0.00000 0.00052 0.00123 0.00175 1.04661 D4 -1.04954 0.00000 0.00052 0.00123 0.00175 -1.04778 D5 1.04486 0.00000 0.00052 0.00123 0.00175 1.04661 D6 3.13925 0.00000 0.00052 0.00123 0.00175 3.14101 D7 1.04486 0.00000 0.00052 0.00123 0.00175 1.04661 D8 3.13926 0.00000 0.00052 0.00123 0.00175 3.14101 D9 -1.04954 0.00000 0.00052 0.00123 0.00175 -1.04778 Item Value Threshold Converged? Maximum Force 0.000577 0.000015 NO RMS Force 0.000145 0.000010 NO Maximum Displacement 0.003894 0.000060 NO RMS Displacement 0.001523 0.000040 NO Predicted change in Energy=-2.071276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560194 -0.346535 -0.000001 2 1 0 -0.925520 0.557390 -0.294412 3 1 0 -0.925522 -1.053465 -0.635616 4 5 0 1.108418 -0.346535 0.000001 5 1 0 1.412948 -1.459446 0.363204 6 1 0 1.412945 -0.104621 -1.145411 7 1 0 1.412944 0.524464 0.782211 8 1 0 -0.925524 -0.543529 0.930026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018441 0.000000 3 H 1.018441 1.646594 0.000000 4 B 1.668612 2.245142 2.245144 0.000000 5 H 2.294293 3.157296 2.575054 1.209639 0.000000 6 H 2.294291 2.575049 2.574612 1.209640 2.027676 7 H 2.294291 2.574610 3.157296 1.209639 2.027675 8 H 1.018441 1.646594 1.646594 2.245144 2.574615 6 7 8 6 H 0.000000 7 H 2.027677 0.000000 8 H 3.157296 2.575051 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4975803 17.4936666 17.4936646 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353822988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000885 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246888832 A.U. after 8 cycles NFock= 8 Conv=0.20D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000169647 0.000000031 -0.000000008 2 1 0.000000466 0.000016057 -0.000006902 3 1 0.000000486 -0.000014076 -0.000010389 4 5 -0.000217128 0.000000061 -0.000000037 5 1 0.000015284 -0.000041400 0.000011944 6 1 0.000015259 0.000010261 -0.000041847 7 1 0.000015304 0.000031058 0.000029787 8 1 0.000000683 -0.000001992 0.000017452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217128 RMS 0.000058847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171281 RMS 0.000036216 Search for a local minimum. Step number 6 out of a maximum of 38 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 4 5 6 DE= -2.59D-06 DEPred=-2.07D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 2.4000D+00 2.3819D-02 Trust test= 1.25D+00 RLast= 7.94D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09652 0.15395 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21025 0.26185 0.26185 0.28860 Eigenvalues --- 0.47688 0.47688 0.50039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.97255851D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30527 -0.35312 0.05431 -0.00646 Iteration 1 RMS(Cart)= 0.00036868 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92457 0.00002 -0.00007 0.00006 -0.00001 1.92456 R2 1.92457 0.00002 -0.00007 0.00006 -0.00001 1.92456 R3 3.15322 -0.00017 -0.00092 -0.00035 -0.00128 3.15194 R4 1.92457 0.00002 -0.00007 0.00006 -0.00001 1.92456 R5 2.28589 0.00005 0.00006 0.00013 0.00018 2.28607 R6 2.28589 0.00005 0.00006 0.00013 0.00018 2.28607 R7 2.28589 0.00005 0.00006 0.00013 0.00018 2.28607 A1 1.88282 0.00001 0.00032 -0.00015 0.00017 1.88299 A2 1.93768 -0.00001 -0.00031 0.00015 -0.00016 1.93752 A3 1.88282 0.00001 0.00032 -0.00015 0.00017 1.88299 A4 1.93769 -0.00001 -0.00031 0.00015 -0.00016 1.93753 A5 1.88282 0.00001 0.00032 -0.00015 0.00017 1.88299 A6 1.93769 -0.00001 -0.00031 0.00014 -0.00016 1.93752 A7 1.82529 0.00001 0.00012 0.00009 0.00021 1.82550 A8 1.82528 0.00001 0.00012 0.00009 0.00021 1.82550 A9 1.82528 0.00001 0.00012 0.00009 0.00021 1.82549 A10 1.98770 0.00000 -0.00010 -0.00007 -0.00017 1.98753 A11 1.98770 0.00000 -0.00009 -0.00007 -0.00017 1.98753 A12 1.98770 0.00000 -0.00009 -0.00007 -0.00017 1.98753 D1 3.14100 0.00000 -0.00014 0.00056 0.00042 3.14142 D2 -1.04779 0.00000 -0.00014 0.00056 0.00042 -1.04737 D3 1.04661 0.00000 -0.00014 0.00056 0.00042 1.04703 D4 -1.04778 0.00000 -0.00014 0.00056 0.00042 -1.04736 D5 1.04661 0.00000 -0.00014 0.00056 0.00042 1.04703 D6 3.14101 0.00000 -0.00014 0.00056 0.00042 3.14143 D7 1.04661 0.00000 -0.00014 0.00056 0.00042 1.04703 D8 3.14101 0.00000 -0.00014 0.00056 0.00042 3.14143 D9 -1.04778 0.00000 -0.00014 0.00056 0.00042 -1.04736 Item Value Threshold Converged? Maximum Force 0.000171 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.000940 0.000060 NO RMS Displacement 0.000369 0.000040 NO Predicted change in Energy=-1.214226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560016 -0.346535 -0.000001 2 1 0 -0.925188 0.557366 -0.294658 3 1 0 -0.925189 -1.053666 -0.635473 4 5 0 1.107920 -0.346535 0.000001 5 1 0 1.412721 -1.459534 0.363027 6 1 0 1.412720 -0.104424 -1.145399 7 1 0 1.412717 0.524355 0.782375 8 1 0 -0.925190 -0.543304 0.930128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018435 0.000000 3 H 1.018435 1.646687 0.000000 4 B 1.667936 2.244413 2.244415 0.000000 5 H 2.293959 3.156937 2.574404 1.209735 0.000000 6 H 2.293957 2.574401 2.574277 1.209736 2.027725 7 H 2.293956 2.574275 3.156937 1.209735 2.027725 8 H 1.018436 1.646687 1.646687 2.244414 2.574278 6 7 8 6 H 0.000000 7 H 2.027727 0.000000 8 H 3.156937 2.574399 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4921263 17.5042616 17.5042594 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4414925310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000096 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=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890325 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000106710 0.000000012 0.000000008 2 1 -0.000023746 0.000010479 -0.000003835 3 1 -0.000023748 -0.000008605 -0.000007077 4 5 -0.000052037 0.000000005 -0.000000049 5 1 0.000005497 -0.000011455 0.000003204 6 1 0.000005442 0.000002903 -0.000011579 7 1 0.000005517 0.000008537 0.000008242 8 1 -0.000023636 -0.000001877 0.000011086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106710 RMS 0.000026356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035580 RMS 0.000012844 Search for a local minimum. Step number 7 out of a maximum of 38 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 4 5 6 7 DE= -1.49D-07 DEPred=-1.21D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.92D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.05430 0.05430 0.06603 0.06603 Eigenvalues --- 0.08659 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17061 0.18000 0.26185 0.26185 0.27799 Eigenvalues --- 0.47688 0.47688 0.49445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.05193806D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.84087 -1.11208 0.31132 -0.04740 0.00730 Iteration 1 RMS(Cart)= 0.00006744 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92456 0.00002 0.00005 0.00000 0.00006 1.92462 R2 1.92456 0.00002 0.00005 0.00000 0.00006 1.92462 R3 3.15194 -0.00004 -0.00029 -0.00006 -0.00035 3.15160 R4 1.92456 0.00002 0.00005 0.00000 0.00006 1.92462 R5 2.28607 0.00001 0.00012 -0.00004 0.00007 2.28614 R6 2.28607 0.00001 0.00012 -0.00004 0.00007 2.28614 R7 2.28607 0.00001 0.00012 -0.00004 0.00007 2.28614 A1 1.88299 -0.00002 -0.00015 -0.00003 -0.00018 1.88281 A2 1.93752 0.00002 0.00014 0.00002 0.00017 1.93769 A3 1.88299 -0.00002 -0.00015 -0.00003 -0.00018 1.88281 A4 1.93753 0.00002 0.00014 0.00002 0.00017 1.93769 A5 1.88299 -0.00002 -0.00015 -0.00003 -0.00018 1.88281 A6 1.93752 0.00002 0.00014 0.00002 0.00017 1.93769 A7 1.82550 0.00000 0.00008 -0.00001 0.00007 1.82557 A8 1.82550 0.00000 0.00008 -0.00001 0.00007 1.82557 A9 1.82549 0.00000 0.00008 -0.00001 0.00007 1.82557 A10 1.98753 0.00000 -0.00007 0.00001 -0.00006 1.98747 A11 1.98753 0.00000 -0.00007 0.00001 -0.00006 1.98747 A12 1.98753 0.00000 -0.00007 0.00001 -0.00006 1.98748 D1 3.14142 0.00000 0.00005 -0.00001 0.00004 3.14146 D2 -1.04737 0.00000 0.00005 -0.00001 0.00004 -1.04733 D3 1.04703 0.00000 0.00005 -0.00001 0.00004 1.04707 D4 -1.04736 0.00000 0.00005 -0.00001 0.00004 -1.04733 D5 1.04703 0.00000 0.00005 -0.00001 0.00004 1.04707 D6 3.14143 0.00000 0.00005 -0.00001 0.00004 3.14146 D7 1.04703 0.00000 0.00005 -0.00001 0.00004 1.04707 D8 3.14143 0.00000 0.00005 -0.00001 0.00004 3.14146 D9 -1.04736 0.00000 0.00005 -0.00001 0.00004 -1.04733 Item Value Threshold Converged? Maximum Force 0.000036 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000227 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-9.574704D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.559896 -0.346535 -0.000001 2 1 0 -0.925240 0.557328 -0.294667 3 1 0 -0.925241 -1.053655 -0.635436 4 5 0 1.107858 -0.346535 0.000001 5 1 0 1.412753 -1.459554 0.363016 6 1 0 1.412753 -0.104404 -1.145411 7 1 0 1.412749 0.524355 0.782399 8 1 0 -0.925241 -0.543277 0.930101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018466 0.000000 3 H 1.018466 1.646630 0.000000 4 B 1.667753 2.244390 2.244391 0.000000 5 H 2.293891 3.156988 2.574466 1.209774 0.000000 6 H 2.293890 2.574464 2.574368 1.209775 2.027753 7 H 2.293889 2.574365 3.156987 1.209775 2.027752 8 H 1.018467 1.646630 1.646630 2.244389 2.574367 6 7 8 6 H 0.000000 7 H 2.027754 0.000000 8 H 3.156987 2.574461 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4929474 17.5062237 17.5062214 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423228567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000049 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=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890536 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000017280 0.000000006 0.000000031 2 1 -0.000002451 0.000000617 -0.000000508 3 1 -0.000002466 -0.000000801 -0.000000203 4 5 -0.000005313 -0.000000001 -0.000000040 5 1 -0.000001541 0.000001796 -0.000001032 6 1 -0.000001605 -0.000000048 0.000001994 7 1 -0.000001518 -0.000001747 -0.000001116 8 1 -0.000002386 0.000000179 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017280 RMS 0.000003908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009977 RMS 0.000002349 Search for a local minimum. Step number 8 out of a maximum of 38 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 4 5 6 7 8 DE= -2.11D-08 DEPred=-9.57D-09 R= 2.20D+00 Trust test= 2.20D+00 RLast= 6.04D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08164 0.11069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18605 0.26185 0.26185 0.28897 Eigenvalues --- 0.47377 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.18522675D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.08593 -0.01050 -0.09098 0.01859 -0.00304 Iteration 1 RMS(Cart)= 0.00006855 RMS(Int)= 0.00000001 Iteration 2 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 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R2 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R3 3.15160 -0.00001 -0.00007 -0.00002 -0.00009 3.15151 R4 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R5 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 R6 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 R7 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 A1 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 A2 1.93769 0.00000 0.00002 0.00001 0.00002 1.93772 A3 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 A4 1.93769 0.00000 0.00002 0.00001 0.00002 1.93772 A5 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 A6 1.93769 0.00000 0.00002 0.00001 0.00002 1.93771 A7 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A8 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A9 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A10 1.98747 0.00000 -0.00001 0.00001 0.00000 1.98747 A11 1.98747 0.00000 -0.00001 0.00001 0.00000 1.98747 A12 1.98748 0.00000 -0.00001 0.00001 0.00000 1.98747 D1 3.14146 0.00000 0.00014 0.00001 0.00015 -3.14158 D2 -1.04733 0.00000 0.00014 0.00001 0.00015 -1.04718 D3 1.04707 0.00000 0.00014 0.00001 0.00015 1.04721 D4 -1.04733 0.00000 0.00014 0.00001 0.00015 -1.04718 D5 1.04707 0.00000 0.00014 0.00001 0.00015 1.04721 D6 3.14146 0.00000 0.00014 0.00001 0.00015 -3.14158 D7 1.04707 0.00000 0.00014 0.00001 0.00015 1.04721 D8 3.14146 0.00000 0.00014 0.00001 0.00015 -3.14158 D9 -1.04733 0.00000 0.00014 0.00001 0.00015 -1.04718 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000156 0.000060 NO RMS Displacement 0.000069 0.000040 NO Predicted change in Energy=-7.676660D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.559864 -0.346535 -0.000001 2 1 0 -0.925231 0.557299 -0.294745 3 1 0 -0.925232 -1.053708 -0.635371 4 5 0 1.107841 -0.346535 0.000001 5 1 0 1.412739 -1.459573 0.362951 6 1 0 1.412738 -0.104338 -1.145395 7 1 0 1.412735 0.524308 0.782448 8 1 0 -0.925231 -0.543195 0.930114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018470 0.000000 3 H 1.018470 1.646623 0.000000 4 B 1.667705 2.244364 2.244365 0.000000 5 H 2.293851 3.156967 2.574389 1.209773 0.000000 6 H 2.293850 2.574387 2.574399 1.209773 2.027749 7 H 2.293848 2.574396 3.156966 1.209773 2.027749 8 H 1.018471 1.646623 1.646622 2.244364 2.574398 6 7 8 6 H 0.000000 7 H 2.027751 0.000000 8 H 3.156966 2.574384 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4933627 17.5069434 17.5069410 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427547104 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000013 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=2589541. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890543 A.U. after 6 cycles NFock= 6 Conv=0.59D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000361 0.000000001 0.000000037 2 1 -0.000000144 -0.000000481 0.000000286 3 1 -0.000000158 0.000000442 0.000000353 4 5 0.000000664 -0.000000001 -0.000000040 5 1 -0.000000196 0.000001116 -0.000000455 6 1 -0.000000264 -0.000000208 0.000001115 7 1 -0.000000177 -0.000000906 -0.000000817 8 1 -0.000000086 0.000000038 -0.000000479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001116 RMS 0.000000494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001201 RMS 0.000000444 Search for a local minimum. Step number 9 out of a maximum of 38 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 4 5 6 7 8 9 DE= -7.61D-10 DEPred=-7.68D-10 R= 9.91D-01 Trust test= 9.91D-01 RLast= 4.50D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.07702 0.10303 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18973 0.26185 0.26185 0.27954 Eigenvalues --- 0.47688 0.47688 0.47857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.04169235D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06157 -0.03944 -0.04861 0.03141 -0.00493 Iteration 1 RMS(Cart)= 0.00000399 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A3 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A4 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A5 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14159 D2 -1.04718 0.00000 0.00001 -0.00001 -0.00001 -1.04719 D3 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04720 D4 -1.04718 0.00000 0.00001 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04721 D6 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D7 1.04721 0.00000 0.00001 -0.00001 -0.00001 1.04721 D8 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D9 -1.04718 0.00000 0.00001 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.077821D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.876 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0229 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.023 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8759 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0228 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5976 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5975 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8737 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8739 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9992 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 60.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.9991 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.0009 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -179.999 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 60.0009 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -179.9991 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.559864 -0.346535 -0.000001 2 1 0 -0.925231 0.557299 -0.294745 3 1 0 -0.925232 -1.053708 -0.635371 4 5 0 1.107841 -0.346535 0.000001 5 1 0 1.412739 -1.459573 0.362951 6 1 0 1.412738 -0.104338 -1.145395 7 1 0 1.412735 0.524308 0.782448 8 1 0 -0.925231 -0.543195 0.930114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018470 0.000000 3 H 1.018470 1.646623 0.000000 4 B 1.667705 2.244364 2.244365 0.000000 5 H 2.293851 3.156967 2.574389 1.209773 0.000000 6 H 2.293850 2.574387 2.574399 1.209773 2.027749 7 H 2.293848 2.574396 3.156966 1.209773 2.027749 8 H 1.018471 1.646623 1.646622 2.244364 2.574398 6 7 8 6 H 0.000000 7 H 2.027751 0.000000 8 H 3.156966 2.574384 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4933627 17.5069434 17.5069410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475567 0.338532 0.338532 0.182976 -0.027571 -0.027571 2 H 0.338532 0.418939 -0.021357 -0.017554 0.003405 -0.001442 3 H 0.338532 -0.021357 0.418939 -0.017554 -0.001442 -0.001442 4 B 0.182976 -0.017554 -0.017554 3.582089 0.417380 0.417380 5 H -0.027571 0.003405 -0.001442 0.417380 0.766687 -0.020034 6 H -0.027571 -0.001442 -0.001442 0.417380 -0.020034 0.766688 7 H -0.027571 -0.001442 0.003405 0.417380 -0.020034 -0.020034 8 H 0.338532 -0.021357 -0.021357 -0.017554 -0.001442 0.003405 7 8 1 N -0.027571 0.338532 2 H -0.001442 -0.021357 3 H 0.003405 -0.021357 4 B 0.417380 -0.017554 5 H -0.020034 -0.001442 6 H -0.020034 0.003405 7 H 0.766688 -0.001442 8 H -0.001442 0.418940 Mulliken charges: 1 1 N -0.591427 2 H 0.302274 3 H 0.302274 4 B 0.035455 5 H -0.116950 6 H -0.116950 7 H -0.116950 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315395 4 B -0.315395 Electronic spatial extent (au): = 128.9376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0146 YY= -15.5735 ZZ= -15.5735 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6274 YY= 0.8137 ZZ= 0.8137 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1511 YYY= 17.1216 ZZZ= 1.2906 XYY= -11.4415 XXY= 6.2427 XXZ= 0.0000 XZZ= -10.7733 YZZ= 4.4654 YYZ= -1.2906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.2172 YYYY= -46.7968 ZZZZ= -34.2848 XXXY= 9.4088 XXXZ= 0.0000 YYYX= 11.1324 YYYZ= 1.3417 ZZZX= -0.4145 ZZZY= -0.4472 XXYY= -28.9106 XXZZ= -26.7473 YYZZ= -12.6529 XXYZ= 0.0000 YYXZ= 0.4145 ZZXY= 4.0324 N-N= 4.044275471044D+01 E-N=-2.729732313246D+02 KE= 8.236807892045D+01 1\1\GINC-CX1-29-9-1\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\23-Jan-2 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity nosymm int=ultra fine scf=conver=9\\Title Card Required\\0,1\N,-0.5598642201,-0.3465348 025,-0.0000014985\H,-0.9252309608,0.5572985675,-0.2947453314\H,-0.9252 318162,-1.0537079776,-0.6353707887\B,1.1078410751,-0.3465345975,0.0000 005555\H,1.4127385789,-1.4595733085,0.3629505067\H,1.4127384084,-0.104 3384506,-1.1453947736\H,1.4127345931,0.524308407,0.7824475592\H,-0.925 2308884,-0.5431950379,0.9301137807\\Version=ES64L-G09RevD.01\HF=-83.22 46891\RMSD=5.927e-10\RMSF=4.941e-07\Dipole=-2.1892957,-0.0000007,-0.00 0001\Quadrupole=-1.2099122,0.6049586,0.6049536,1.4336722,0.0000023,0.0 000006\PG=C01 [X(B1H6N1)]\\@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 3 minutes 31.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 15:37:25 2014.