Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6192. 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. 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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 09-May-2018 ****************************************** %chk=H:\Labs\Inorg Comp\MLN_nh3bh3_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=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; ------------------- NH3BH3 optimization ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.08886 0.73156 -0.63485 H 1.08814 0.18419 0.9498 H 1.08909 -0.91584 -0.31562 H -1.2552 -0.88421 0.76758 H -1.25551 1.10715 0.38183 H -1.25504 -0.22297 -1.14984 N 0.74401 0.00008 0.00019 B -0.94168 -0.00008 -0.00005 Add virtual bond connecting atoms B8 and N7 Dist= 3.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0282 estimate D2E/DX2 ! ! R2 R(2,7) 1.0267 estimate D2E/DX2 ! ! R3 R(3,7) 1.0285 estimate D2E/DX2 ! ! R4 R(4,8) 1.2121 estimate D2E/DX2 ! ! R5 R(5,8) 1.2126 estimate D2E/DX2 ! ! R6 R(6,8) 1.2124 estimate D2E/DX2 ! ! R7 R(7,8) 1.6857 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3452 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3519 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5944 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3449 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5931 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5971 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5561 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5565 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.9889 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5569 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9922 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9881 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9982 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9979 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0029 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0023 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9981 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9988 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.995 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9953 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0039 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 1 0 1.088856 0.731555 -0.634847 2 1 0 1.088136 0.184186 0.949800 3 1 0 1.089092 -0.915842 -0.315618 4 1 0 -1.255198 -0.884205 0.767579 5 1 0 -1.255514 1.107146 0.381834 6 1 0 -1.255035 -0.222970 -1.149839 7 7 0 0.744008 0.000079 0.000193 8 5 0 -0.941679 -0.000084 -0.000053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676520 0.000000 3 H 1.678042 1.676707 0.000000 4 H 3.173652 2.581836 2.582637 0.000000 5 H 2.582785 2.582080 3.174287 2.028368 0.000000 6 H 2.582665 3.172493 2.582814 2.028232 2.028603 7 N 1.028228 1.026681 1.028460 2.316822 2.317183 8 B 2.249740 2.248627 2.249939 1.212115 1.212554 6 7 8 6 H 0.000000 7 N 2.317002 0.000000 8 B 1.212385 1.685687 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088856 0.731726 0.634650 2 1 0 -1.088136 0.183931 -0.949850 3 1 0 -1.089092 -0.915757 0.315864 4 1 0 1.255198 -0.884412 -0.767341 5 1 0 1.255514 1.107043 -0.382132 6 1 0 1.255035 -0.222661 1.149899 7 7 0 -0.744008 0.000079 -0.000193 8 5 0 0.941679 -0.000084 0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3909570 17.2226384 17.2206867 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1307799509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2241415743 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41460 -6.67641 -0.94076 -0.54622 -0.54593 Alpha occ. eigenvalues -- -0.49791 -0.34586 -0.26675 -0.26671 Alpha virt. eigenvalues -- 0.02589 0.10370 0.10413 0.18150 0.22005 Alpha virt. eigenvalues -- 0.22011 0.24715 0.45527 0.45534 0.47664 Alpha virt. eigenvalues -- 0.65616 0.65647 0.66522 0.77382 0.79694 Alpha virt. eigenvalues -- 0.79756 0.88828 0.95500 0.95509 0.99781 Alpha virt. eigenvalues -- 1.18457 1.18459 1.43330 1.54790 1.54795 Alpha virt. eigenvalues -- 1.65002 1.76077 1.76109 1.99105 2.08690 Alpha virt. eigenvalues -- 2.15354 2.15567 2.27380 2.27416 2.29033 Alpha virt. eigenvalues -- 2.43997 2.44001 2.45298 2.67325 2.68911 Alpha virt. eigenvalues -- 2.68927 2.89127 2.89228 3.02957 3.15358 Alpha virt. eigenvalues -- 3.21137 3.21188 3.37857 3.37977 3.64057 Alpha virt. eigenvalues -- 4.10486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415254 -0.020351 -0.020317 0.003141 -0.001273 -0.001280 2 H -0.020351 0.414988 -0.020347 -0.001270 -0.001267 0.003142 3 H -0.020317 -0.020347 0.415311 -0.001275 0.003140 -0.001280 4 H 0.003141 -0.001270 -0.001275 0.764805 -0.020298 -0.020299 5 H -0.001273 -0.001267 0.003140 -0.020298 0.764947 -0.020286 6 H -0.001280 0.003142 -0.001280 -0.020299 -0.020286 0.764895 7 N 0.336892 0.337136 0.336849 -0.026716 -0.026701 -0.026704 8 B -0.017465 -0.017449 -0.017467 0.417147 0.417070 0.417115 7 8 1 H 0.336892 -0.017465 2 H 0.337136 -0.017449 3 H 0.336849 -0.017467 4 H -0.026716 0.417147 5 H -0.026701 0.417070 6 H -0.026704 0.417115 7 N 6.490423 0.180248 8 B 0.180248 3.589708 Mulliken charges: 1 1 H 0.305399 2 H 0.305417 3 H 0.305386 4 H -0.115235 5 H -0.115332 6 H -0.115303 7 N -0.601426 8 B 0.031093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314777 8 B -0.314777 Electronic spatial extent (au): = 119.1929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5125 Y= -0.0004 Z= 0.0000 Tot= 5.5125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3236 YY= -15.5134 ZZ= -15.5180 XY= 0.0000 XZ= -0.0022 YZ= 0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5386 YY= 0.2716 ZZ= 0.2670 XY= 0.0000 XZ= -0.0022 YZ= 0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.1235 YYY= -0.9080 ZZZ= -1.4048 XYY= -8.2028 XXY= -0.0023 XXZ= 0.0013 XZZ= -8.1960 YZZ= 0.9063 YYZ= 1.4031 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.9562 YYYY= -34.3719 ZZZZ= -34.3654 XXXY= -0.0022 XXXZ= -0.0042 YYYX= 0.4705 YYYZ= 0.0016 ZZZX= 0.7256 ZZZY= 0.0029 XXYY= -23.7876 XXZZ= -23.7935 YYZZ= -11.4554 XXYZ= 0.0021 YYXZ= -0.7321 ZZXY= -0.4724 N-N= 4.013077995087D+01 E-N=-2.723168974055D+02 KE= 8.229737957796D+01 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 -0.000458858 -0.007256011 0.006257243 2 1 -0.000048218 -0.001602319 -0.008251279 3 1 -0.000525234 0.009230980 0.003151252 4 1 0.001386928 0.000583229 -0.000503191 5 1 0.001442657 -0.000889087 -0.000309355 6 1 0.001406126 0.000172602 0.000866569 7 7 -0.002981404 -0.000361129 -0.001144852 8 5 -0.000221998 0.000121734 -0.000066386 ------------------------------------------------------------------- Cartesian Forces: Max 0.009230980 RMS 0.003395614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009364778 RMS 0.003333306 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 0.05692 0.05693 0.06533 0.06533 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18711 0.23771 0.23783 0.23802 Eigenvalues --- 0.43015 0.43051 0.43289 RFO step: Lambda=-9.93713213D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01248843 RMS(Int)= 0.00018920 Iteration 2 RMS(Cart)= 0.00020980 RMS(Int)= 0.00007266 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94307 -0.00918 0.00000 -0.02128 -0.02128 1.92179 R2 1.94015 -0.00794 0.00000 -0.01829 -0.01829 1.92186 R3 1.94351 -0.00936 0.00000 -0.02172 -0.02172 1.92179 R4 2.29057 -0.00110 0.00000 -0.00461 -0.00461 2.28595 R5 2.29140 -0.00128 0.00000 -0.00537 -0.00537 2.28602 R6 2.29108 -0.00122 0.00000 -0.00510 -0.00510 2.28598 R7 3.18549 -0.00401 0.00000 -0.02134 -0.02134 3.16415 A1 1.90843 -0.00269 0.00000 -0.01659 -0.01673 1.89170 A2 1.90855 -0.00272 0.00000 -0.01703 -0.01717 1.89138 A3 1.91278 0.00269 0.00000 0.01667 0.01653 1.92931 A4 1.90843 -0.00269 0.00000 -0.01663 -0.01677 1.89166 A5 1.91276 0.00268 0.00000 0.01672 0.01657 1.92933 A6 1.91283 0.00268 0.00000 0.01663 0.01649 1.92932 A7 1.98193 0.00129 0.00000 0.00795 0.00788 1.98981 A8 1.98194 0.00128 0.00000 0.00798 0.00791 1.98984 A9 1.83240 -0.00156 0.00000 -0.00971 -0.00977 1.82263 A10 1.98194 0.00128 0.00000 0.00791 0.00784 1.98978 A11 1.83246 -0.00159 0.00000 -0.00988 -0.00994 1.82252 A12 1.83239 -0.00154 0.00000 -0.00958 -0.00964 1.82275 D1 -3.14156 -0.00001 0.00000 -0.00011 -0.00011 3.14152 D2 -1.04716 -0.00001 0.00000 -0.00017 -0.00017 -1.04733 D3 1.04725 -0.00001 0.00000 -0.00021 -0.00022 1.04703 D4 -1.04724 0.00001 0.00000 0.00011 0.00011 -1.04712 D5 1.04716 0.00000 0.00000 0.00005 0.00005 1.04722 D6 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D7 1.04711 0.00001 0.00000 0.00027 0.00027 1.04738 D8 3.14151 0.00001 0.00000 0.00020 0.00021 -3.14147 D9 -1.04727 0.00001 0.00000 0.00016 0.00016 -1.04711 Item Value Threshold Converged? Maximum Force 0.009365 0.000450 NO RMS Force 0.003333 0.000300 NO Maximum Displacement 0.029673 0.001800 NO RMS Displacement 0.012582 0.001200 NO Predicted change in Energy=-4.988023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.086099 0.719045 -0.624453 2 1 0 1.085997 0.181275 0.934965 3 1 0 1.086210 -0.900140 -0.310603 4 1 0 -1.246583 -0.884656 0.767919 5 1 0 -1.246600 1.107418 0.381781 6 1 0 -1.246561 -0.223015 -1.150340 7 7 0 0.729250 0.000046 -0.000012 8 5 0 -0.945145 -0.000107 -0.000207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649540 0.000000 3 H 1.649321 1.649515 0.000000 4 H 3.154673 2.570027 2.570092 0.000000 5 H 2.569985 2.569973 3.154629 2.029153 0.000000 6 H 2.570085 3.154802 2.570112 2.029159 2.029149 7 N 1.016970 1.017002 1.016966 2.297027 2.296959 8 B 2.243393 2.243431 2.243392 1.209674 1.209711 6 7 8 6 H 0.000000 7 N 2.297138 0.000000 8 B 1.209689 1.674395 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.091780 -0.539113 0.785008 2 1 0 -1.091806 0.949444 0.074248 3 1 0 -1.091788 -0.410484 -0.859290 4 1 0 1.240883 0.663145 -0.965769 5 1 0 1.240773 0.504883 1.057203 6 1 0 1.241019 -1.167933 -0.091332 7 7 0 -0.734940 0.000009 -0.000002 8 5 0 0.939455 -0.000001 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3316712 17.4405669 17.4402865 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4098497944 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\Labs\Inorg Comp\MLN_nh3bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.745949 -0.666003 -0.000018 -0.000075 Ang= -83.52 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=2589627. 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) = -83.2246587945 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0104 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 0.001058471 0.000408867 -0.000326284 2 1 0.001054140 0.000095350 0.000478165 3 1 0.001061020 -0.000504006 -0.000153598 4 1 -0.000155099 0.000045352 -0.000041230 5 1 -0.000157430 -0.000071297 -0.000023616 6 1 -0.000144318 0.000010518 0.000065378 7 7 -0.004007904 -0.000007714 -0.000008131 8 5 0.001291121 0.000022929 0.000009315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007904 RMS 0.000956574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865495 RMS 0.000486848 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-04 DEPred=-4.99D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-02 DXNew= 5.0454D-01 1.8830D-01 Trust test= 1.04D+00 RLast= 6.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06632 Eigenvalues --- 0.13568 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16387 0.18414 0.23773 0.23785 0.23805 Eigenvalues --- 0.43033 0.43212 0.49017 RFO step: Lambda=-3.31867381D-05 EMin= 2.30000009D-03 Quartic linear search produced a step of 0.03180. Iteration 1 RMS(Cart)= 0.00219748 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000867 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92179 0.00086 -0.00068 0.00205 0.00137 1.92316 R2 1.92186 0.00083 -0.00058 0.00195 0.00137 1.92323 R3 1.92179 0.00087 -0.00069 0.00206 0.00137 1.92316 R4 2.28595 -0.00002 -0.00015 -0.00009 -0.00024 2.28571 R5 2.28602 -0.00003 -0.00017 -0.00015 -0.00032 2.28570 R6 2.28598 -0.00003 -0.00016 -0.00012 -0.00029 2.28569 R7 3.16415 -0.00083 -0.00068 -0.00460 -0.00528 3.15887 A1 1.89170 -0.00079 -0.00053 -0.00513 -0.00568 1.88602 A2 1.89138 -0.00077 -0.00055 -0.00482 -0.00539 1.88599 A3 1.92931 0.00075 0.00053 0.00483 0.00534 1.93465 A4 1.89166 -0.00078 -0.00053 -0.00509 -0.00565 1.88602 A5 1.92933 0.00075 0.00053 0.00479 0.00530 1.93464 A6 1.92932 0.00075 0.00052 0.00486 0.00537 1.93468 A7 1.98981 -0.00019 0.00025 -0.00118 -0.00093 1.98887 A8 1.98984 -0.00018 0.00025 -0.00120 -0.00095 1.98890 A9 1.82263 0.00023 -0.00031 0.00150 0.00119 1.82382 A10 1.98978 -0.00018 0.00025 -0.00116 -0.00092 1.98886 A11 1.82252 0.00025 -0.00032 0.00160 0.00128 1.82380 A12 1.82275 0.00021 -0.00031 0.00137 0.00106 1.82381 D1 3.14152 0.00000 0.00000 0.00009 0.00008 -3.14159 D2 -1.04733 0.00001 -0.00001 0.00014 0.00013 -1.04720 D3 1.04703 0.00001 -0.00001 0.00015 0.00015 1.04718 D4 -1.04712 0.00000 0.00000 -0.00008 -0.00007 -1.04720 D5 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04719 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 1.04738 -0.00001 0.00001 -0.00018 -0.00017 1.04721 D8 -3.14147 -0.00001 0.00001 -0.00012 -0.00012 -3.14158 D9 -1.04711 0.00000 0.00001 -0.00011 -0.00010 -1.04721 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.005470 0.001800 NO RMS Displacement 0.002198 0.001200 NO Predicted change in Energy=-1.720137D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.088534 0.718155 -0.623619 2 1 0 1.088454 0.181037 0.933685 3 1 0 1.088635 -0.899026 -0.310154 4 1 0 -1.248035 -0.884286 0.767601 5 1 0 -1.248104 1.106943 0.381629 6 1 0 -1.247929 -0.222908 -1.149841 7 7 0 0.726356 0.000025 -0.000066 8 5 0 -0.945246 -0.000075 -0.000185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647328 0.000000 3 H 1.647281 1.647323 0.000000 4 H 3.156401 2.573262 2.573286 0.000000 5 H 2.573239 2.573242 3.156394 2.028292 0.000000 6 H 2.573241 3.156413 2.573275 2.028301 2.028276 7 N 1.017694 1.017729 1.017690 2.295547 2.295529 8 B 2.245170 2.245184 2.245188 1.209548 1.209543 6 7 8 6 H 0.000000 7 N 2.295535 0.000000 8 B 1.209537 1.671602 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.095208 -0.715624 0.626428 2 1 0 -1.095210 0.900347 0.306543 3 1 0 -1.095237 -0.184702 -0.932949 4 1 0 1.241355 0.881138 -0.771315 5 1 0 1.241334 0.227412 1.148739 6 1 0 1.241348 -1.108546 -0.377407 7 7 0 -0.733033 -0.000003 -0.000003 8 5 0 0.938569 -0.000001 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4453856 17.4627888 17.4627202 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4215022069 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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: "H:\Labs\Inorg Comp\MLN_nh3bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992192 -0.124720 -0.000008 0.000011 Ang= -14.33 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246829134 A.U. after 7 cycles NFock= 7 Conv=0.13D-08 -V/T= 2.0104 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 0.000433107 0.000276136 -0.000236789 2 1 0.000424208 0.000063991 0.000329251 3 1 0.000433473 -0.000348726 -0.000118072 4 1 -0.000101947 -0.000023266 0.000019052 5 1 -0.000102856 0.000030876 0.000011169 6 1 -0.000103440 -0.000007739 -0.000033533 7 7 -0.001845673 0.000008527 0.000026366 8 5 0.000863128 0.000000201 0.000002555 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845673 RMS 0.000462012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554885 RMS 0.000231969 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.41D-05 DEPred=-1.72D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-02 DXNew= 5.0454D-01 4.4415D-02 Trust test= 1.40D+00 RLast= 1.48D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05461 0.06620 0.06620 Eigenvalues --- 0.08796 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16254 0.18591 0.23776 0.23795 0.23941 Eigenvalues --- 0.43033 0.43213 0.45797 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.90753442D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69650 -0.69650 Iteration 1 RMS(Cart)= 0.00122694 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92316 0.00049 0.00095 0.00053 0.00149 1.92465 R2 1.92323 0.00046 0.00096 0.00048 0.00143 1.92466 R3 1.92316 0.00050 0.00095 0.00054 0.00149 1.92465 R4 2.28571 0.00005 -0.00017 0.00043 0.00026 2.28598 R5 2.28570 0.00006 -0.00022 0.00048 0.00026 2.28596 R6 2.28569 0.00006 -0.00020 0.00048 0.00028 2.28597 R7 3.15887 -0.00055 -0.00368 -0.00209 -0.00577 3.15310 A1 1.88602 -0.00027 -0.00396 0.00046 -0.00351 1.88251 A2 1.88599 -0.00026 -0.00375 0.00031 -0.00345 1.88254 A3 1.93465 0.00025 0.00372 -0.00039 0.00332 1.93797 A4 1.88602 -0.00027 -0.00393 0.00044 -0.00350 1.88251 A5 1.93464 0.00025 0.00369 -0.00035 0.00333 1.93797 A6 1.93468 0.00025 0.00374 -0.00043 0.00330 1.93798 A7 1.98887 -0.00010 -0.00065 -0.00028 -0.00093 1.98794 A8 1.98890 -0.00010 -0.00066 -0.00029 -0.00095 1.98794 A9 1.82382 0.00013 0.00083 0.00034 0.00116 1.82498 A10 1.98886 -0.00010 -0.00064 -0.00028 -0.00092 1.98794 A11 1.82380 0.00013 0.00089 0.00029 0.00118 1.82498 A12 1.82381 0.00013 0.00074 0.00043 0.00117 1.82498 D1 -3.14159 0.00000 0.00006 -0.00006 -0.00001 -3.14159 D2 -1.04720 0.00000 0.00009 -0.00010 0.00000 -1.04720 D3 1.04718 0.00000 0.00010 -0.00008 0.00002 1.04720 D4 -1.04720 0.00000 -0.00005 0.00003 -0.00002 -1.04722 D5 1.04719 0.00000 -0.00002 0.00000 -0.00002 1.04718 D6 3.14157 0.00000 -0.00001 0.00001 0.00001 3.14158 D7 1.04721 0.00000 -0.00012 0.00008 -0.00004 1.04717 D8 -3.14158 0.00000 -0.00008 0.00004 -0.00004 3.14156 D9 -1.04721 0.00000 -0.00007 0.00006 -0.00001 -1.04722 Item Value Threshold Converged? Maximum Force 0.000555 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.004317 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-5.700423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.089687 0.717807 -0.623299 2 1 0 1.089606 0.180949 0.933192 3 1 0 1.089765 -0.898594 -0.309978 4 1 0 -1.248664 -0.884123 0.767445 5 1 0 -1.248752 1.106734 0.381568 6 1 0 -1.248569 -0.222871 -1.149630 7 7 0 0.724071 0.000029 -0.000064 8 5 0 -0.944477 -0.000067 -0.000185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646475 0.000000 3 H 1.646488 1.646477 0.000000 4 H 3.157251 2.574754 2.574742 0.000000 5 H 2.574746 2.574740 3.157252 2.027909 0.000000 6 H 2.574751 3.157259 2.574767 2.027913 2.027909 7 N 1.018480 1.018487 1.018480 2.294009 2.294008 8 B 2.245315 2.245318 2.245321 1.209686 1.209680 6 7 8 6 H 0.000000 7 N 2.294014 0.000000 8 B 1.209685 1.668549 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096949 -0.885718 -0.345162 2 1 0 -1.096954 0.143928 0.939637 3 1 0 -1.096957 0.741788 -0.594458 4 1 0 1.241390 1.090911 0.425122 5 1 0 1.241392 -0.913614 0.732196 6 1 0 1.241401 -0.177290 -1.157313 7 7 0 -0.731339 0.000000 -0.000004 8 5 0 0.937210 -0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4913896 17.4949295 17.4949162 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4354579938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 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: "H:\Labs\Inorg Comp\MLN_nh3bh3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.854962 -0.518690 0.000001 -0.000001 Ang= -62.49 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246888330 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0104 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 -0.000033622 0.000004892 -0.000007136 2 1 -0.000036706 0.000000693 0.000004379 3 1 -0.000033772 -0.000007918 -0.000004655 4 1 -0.000042546 -0.000010408 0.000009216 5 1 -0.000042876 0.000015545 0.000005309 6 1 -0.000042122 -0.000002643 -0.000014143 7 7 -0.000032703 0.000002935 0.000007376 8 5 0.000264347 -0.000003097 -0.000000345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264347 RMS 0.000058063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136802 RMS 0.000038059 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 1 2 3 4 DE= -5.92D-06 DEPred=-5.70D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2338D-02 Trust test= 1.04D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05426 0.06608 0.06608 Eigenvalues --- 0.08451 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16245 0.18675 0.23776 0.23793 0.23835 Eigenvalues --- 0.43033 0.43210 0.44696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.78782764D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30474 -0.51305 0.20831 Iteration 1 RMS(Cart)= 0.00022391 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 0.00000 0.00017 -0.00016 0.00001 1.92466 R2 1.92466 -0.00001 0.00015 -0.00016 -0.00001 1.92466 R3 1.92465 0.00000 0.00017 -0.00016 0.00001 1.92466 R4 2.28598 0.00002 0.00013 0.00000 0.00013 2.28610 R5 2.28596 0.00003 0.00015 -0.00001 0.00014 2.28610 R6 2.28597 0.00002 0.00014 -0.00002 0.00013 2.28610 R7 3.15310 -0.00014 -0.00066 -0.00043 -0.00109 3.15202 A1 1.88251 0.00003 0.00011 0.00004 0.00015 1.88266 A2 1.88254 0.00003 0.00007 0.00005 0.00012 1.88266 A3 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A4 1.88251 0.00003 0.00011 0.00004 0.00015 1.88266 A5 1.93797 -0.00003 -0.00009 -0.00005 -0.00013 1.93783 A6 1.93798 -0.00003 -0.00011 -0.00003 -0.00014 1.93784 A7 1.98794 -0.00004 -0.00009 -0.00027 -0.00036 1.98758 A8 1.98794 -0.00004 -0.00009 -0.00026 -0.00036 1.98759 A9 1.82498 0.00005 0.00011 0.00035 0.00045 1.82543 A10 1.98794 -0.00004 -0.00009 -0.00027 -0.00036 1.98759 A11 1.82498 0.00005 0.00009 0.00035 0.00045 1.82543 A12 1.82498 0.00005 0.00014 0.00031 0.00044 1.82543 D1 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D2 -1.04720 0.00000 -0.00003 0.00001 -0.00002 -1.04722 D3 1.04720 0.00000 -0.00002 0.00000 -0.00003 1.04717 D4 -1.04722 0.00000 0.00001 -0.00002 -0.00001 -1.04722 D5 1.04718 0.00000 0.00000 0.00000 -0.00001 1.04717 D6 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D7 1.04717 0.00000 0.00002 -0.00002 0.00000 1.04717 D8 3.14156 0.00000 0.00001 -0.00001 0.00000 3.14157 D9 -1.04722 0.00000 0.00002 -0.00002 0.00000 -1.04722 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001015 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.135505D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6685 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8599 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8616 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0374 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.86 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0373 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0379 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.9007 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.9007 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5636 -DE/DX = 0.0001 ! ! A10 A(5,8,6) 113.9008 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5638 -DE/DX = 0.0001 ! ! A12 A(6,8,7) 104.5639 -DE/DX = 0.0001 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0001 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9989 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9984 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9983 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.089687 0.717807 -0.623299 2 1 0 1.089606 0.180949 0.933192 3 1 0 1.089765 -0.898594 -0.309978 4 1 0 -1.248664 -0.884123 0.767445 5 1 0 -1.248752 1.106734 0.381568 6 1 0 -1.248569 -0.222871 -1.149630 7 7 0 0.724071 0.000029 -0.000064 8 5 0 -0.944477 -0.000067 -0.000185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646475 0.000000 3 H 1.646488 1.646477 0.000000 4 H 3.157251 2.574754 2.574742 0.000000 5 H 2.574746 2.574740 3.157252 2.027909 0.000000 6 H 2.574751 3.157259 2.574767 2.027913 2.027909 7 N 1.018480 1.018487 1.018480 2.294009 2.294008 8 B 2.245315 2.245318 2.245321 1.209686 1.209680 6 7 8 6 H 0.000000 7 N 2.294014 0.000000 8 B 1.209685 1.668549 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096949 -0.885718 -0.345162 2 1 0 -1.096954 0.143928 0.939637 3 1 0 -1.096957 0.741788 -0.594458 4 1 0 1.241390 1.090911 0.425122 5 1 0 1.241392 -0.913614 0.732196 6 1 0 1.241401 -0.177290 -1.157313 7 7 0 -0.731339 0.000000 -0.000004 8 5 0 0.937210 -0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4913896 17.4949295 17.4949162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80146 0.88740 0.95673 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44151 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27047 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04094 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21928 3.40208 3.40208 3.63681 Alpha virt. eigenvalues -- 4.11342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419003 -0.021366 -0.021364 0.003400 -0.001436 -0.001437 2 H -0.021366 0.419007 -0.021366 -0.001437 -0.001437 0.003400 3 H -0.021364 -0.021366 0.419003 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766675 -0.020045 -0.020045 5 H -0.001436 -0.001437 0.003400 -0.020045 0.766672 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766672 7 N 0.338500 0.338499 0.338500 -0.027559 -0.027559 -0.027558 8 B -0.017511 -0.017511 -0.017510 0.417387 0.417388 0.417388 7 8 1 H 0.338500 -0.017511 2 H 0.338499 -0.017511 3 H 0.338500 -0.017510 4 H -0.027559 0.417387 5 H -0.027559 0.417388 6 H -0.027558 0.417388 7 N 6.476213 0.182681 8 B 0.182681 3.581782 Mulliken charges: 1 1 H 0.302211 2 H 0.302210 3 H 0.302211 4 H -0.116941 5 H -0.116939 6 H -0.116939 7 N -0.591717 8 B 0.035905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314914 8 B -0.314914 Electronic spatial extent (au): = 117.9514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5626 Y= 0.0000 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1768 ZZ= 0.1767 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3871 YYY= -0.7004 ZZZ= 1.4279 XYY= -8.1055 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1054 YZZ= 0.7003 YYZ= -1.4279 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7158 YYYY= -34.2842 ZZZZ= -34.2842 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.3450 YYYZ= 0.0000 ZZZX= -0.7037 ZZZY= 0.0000 XXYY= -23.5215 XXZZ= -23.5216 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= 0.7036 ZZXY= -0.3451 N-N= 4.043545799384D+01 E-N=-2.729590555825D+02 KE= 8.236778792139D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|ML5816|09 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||NH3BH3 optimization||0,1|H,1.0896867114,0.7178072343,-0.62329 90702|H,1.0896061033,0.1809493233,0.9331921265|H,1.0897647861,-0.89859 41249,-0.3099775342|H,-1.2486637646,-0.8841232098,0.7674448493|H,-1.24 8752482,1.106734294,0.3815676788|H,-1.2485693453,-0.2228707785,-1.1496 302413|N,0.7240714714,0.0000287882,-0.0000641008|B,-0.9444774803,-0.00 00665266,-0.0001847081||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246 888|RMSD=2.918e-009|RMSF=5.806e-005|Dipole=2.1884895,0.0001359,0.00016 82|Quadrupole=-0.2628231,0.1314402,0.1313829,-0.0000335,-0.0000094,-0. 0000028|PG=C01 [X(B1H6N1)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 23:42:39 2018.