Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66003/Gau-16243.inp -scrdir=/home/scan-user-1/run/66003/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2947866.cx1b/rwf ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Borazine OPT ahl10 6-31G ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.73294 0.06466 -0.0012 H 1.02204 0.56393 -0.81799 N 0.73306 -2.3516 0. H 1.02167 -2.85164 -0.8165 N -1.35948 -1.14362 -0.00068 H -1.93665 -1.143 0.81594 B -0.66188 0.06458 -0.00168 H -1.2517 1.0866 -0.00293 B -0.6621 -2.3516 0. H -1.25232 -3.37338 0.00058 B 1.4306 -1.14385 0. H 2.6106 -1.14449 0.00101 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(1,7) 1.3948 estimate D2E/DX2 ! ! R3 R(1,11) 1.3954 estimate D2E/DX2 ! ! R4 R(3,4) 1.0 estimate D2E/DX2 ! ! R5 R(3,9) 1.3952 estimate D2E/DX2 ! ! R6 R(3,11) 1.3947 estimate D2E/DX2 ! ! R7 R(5,6) 1.0 estimate D2E/DX2 ! ! R8 R(5,7) 1.3951 estimate D2E/DX2 ! ! R9 R(5,9) 1.3948 estimate D2E/DX2 ! ! R10 R(7,8) 1.18 estimate D2E/DX2 ! ! R11 R(9,10) 1.18 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,7) 106.7886 estimate D2E/DX2 ! ! A2 A(2,1,11) 106.7719 estimate D2E/DX2 ! ! A3 A(7,1,11) 119.994 estimate D2E/DX2 ! ! A4 A(4,3,9) 106.7746 estimate D2E/DX2 ! ! A5 A(4,3,11) 106.7782 estimate D2E/DX2 ! ! A6 A(9,3,11) 120.0086 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.7765 estimate D2E/DX2 ! ! A8 A(6,5,9) 106.7808 estimate D2E/DX2 ! ! A9 A(7,5,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0047 estimate D2E/DX2 ! ! A11 A(1,7,8) 119.9865 estimate D2E/DX2 ! ! A12 A(5,7,8) 120.0088 estimate D2E/DX2 ! ! A13 A(3,9,5) 119.9985 estimate D2E/DX2 ! ! A14 A(3,9,10) 120.0125 estimate D2E/DX2 ! ! A15 A(5,9,10) 119.989 estimate D2E/DX2 ! ! A16 A(1,11,3) 119.9942 estimate D2E/DX2 ! ! A17 A(1,11,12) 120.0283 estimate D2E/DX2 ! ! A18 A(3,11,12) 119.9775 estimate D2E/DX2 ! ! D1 D(2,1,7,5) 121.4904 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -58.5096 estimate D2E/DX2 ! ! D3 D(11,1,7,5) 0.0131 estimate D2E/DX2 ! ! D4 D(11,1,7,8) -179.9869 estimate D2E/DX2 ! ! D5 D(2,1,11,3) -121.4514 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 58.5486 estimate D2E/DX2 ! ! D7 D(7,1,11,3) 0.0341 estimate D2E/DX2 ! ! D8 D(7,1,11,12) -179.9659 estimate D2E/DX2 ! ! D9 D(4,3,9,5) -121.4518 estimate D2E/DX2 ! ! D10 D(4,3,9,10) 58.5482 estimate D2E/DX2 ! ! D11 D(11,3,9,5) 0.0323 estimate D2E/DX2 ! ! D12 D(11,3,9,10) -179.9677 estimate D2E/DX2 ! ! D13 D(4,3,11,1) 121.4256 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -58.5744 estimate D2E/DX2 ! ! D15 D(9,3,11,1) -0.0568 estimate D2E/DX2 ! ! D16 D(9,3,11,12) 179.9432 estimate D2E/DX2 ! ! D17 D(6,5,7,1) 121.4456 estimate D2E/DX2 ! ! D18 D(6,5,7,8) -58.5544 estimate D2E/DX2 ! ! D19 D(9,5,7,1) -0.0376 estimate D2E/DX2 ! ! D20 D(9,5,7,8) 179.9624 estimate D2E/DX2 ! ! D21 D(6,5,9,3) -121.4662 estimate D2E/DX2 ! ! D22 D(6,5,9,10) 58.5338 estimate D2E/DX2 ! ! D23 D(7,5,9,3) 0.0149 estimate D2E/DX2 ! ! D24 D(7,5,9,10) -179.9851 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.732944 0.064662 -0.001199 2 1 0 1.022037 0.563934 -0.817993 3 7 0 0.733060 -2.351598 0.000000 4 1 0 1.021667 -2.851637 -0.816497 5 7 0 -1.359482 -1.143622 -0.000682 6 1 0 -1.936649 -1.142997 0.815944 7 5 0 -0.661881 0.064584 -0.001678 8 1 0 -1.251698 1.086599 -0.002926 9 5 0 -0.662100 -2.351598 0.000000 10 1 0 -1.252324 -3.373379 0.000577 11 5 0 1.430598 -1.143847 0.000000 12 1 0 2.610597 -1.144488 0.001014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 N 2.416260 3.041866 0.000000 4 H 3.041853 3.415572 1.000000 0.000000 5 N 2.416236 3.042266 2.416183 3.041832 0.000000 6 H 3.041856 3.786448 3.042010 3.786284 1.000000 7 B 1.394825 1.936828 2.789946 3.464478 1.395138 8 H 2.232299 2.471312 3.969946 4.619501 2.232825 9 B 2.790065 3.464933 1.395160 1.936951 1.394829 10 H 3.970065 4.620087 2.232887 2.472016 2.232330 11 B 1.395427 1.937150 1.394712 1.936604 2.790080 12 H 2.233300 2.472449 2.232098 2.471311 3.970080 6 7 8 9 10 6 H 0.000000 7 B 1.936954 0.000000 8 H 2.472004 1.180000 0.000000 9 B 1.936738 2.416183 3.488386 0.000000 10 H 2.471382 3.488297 4.459979 1.180000 0.000000 11 B 3.464696 2.416356 3.488496 2.416205 3.488392 12 H 4.619693 3.488693 4.460391 3.488218 4.459833 11 12 11 B 0.000000 12 H 1.180000 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.688656 -1.211650 -0.065073 2 1 0 1.027972 -1.713106 0.730795 3 7 0 0.700749 1.204581 -0.064806 4 1 0 1.044549 1.702425 0.731405 5 7 0 -1.393283 0.006955 0.071787 6 1 0 -2.022539 0.009943 -0.705406 7 5 0 -0.703143 -1.204683 0.026490 8 1 0 -1.296712 -2.223773 0.065629 9 5 0 -0.691416 1.211472 0.026301 10 1 0 -1.275312 2.236155 0.064890 11 5 0 1.390764 -0.006601 -0.111092 12 1 0 2.568167 -0.011787 -0.189160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5656343 5.5580609 2.8399395 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5520031018 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=3460798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.486183897 A.U. after 14 cycles Convg = 0.3973D-08 -V/T = 2.0010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30633 -14.30630 -14.30623 -6.75830 -6.75377 Alpha occ. eigenvalues -- -6.75373 -0.93794 -0.87373 -0.87359 -0.55128 Alpha occ. eigenvalues -- -0.54560 -0.54306 -0.47640 -0.45955 -0.45150 Alpha occ. eigenvalues -- -0.40567 -0.35748 -0.34034 -0.31219 -0.28502 Alpha occ. eigenvalues -- -0.26223 Alpha virt. eigenvalues -- -0.00649 -0.00328 0.06812 0.08027 0.10228 Alpha virt. eigenvalues -- 0.11103 0.19006 0.20996 0.21362 0.25286 Alpha virt. eigenvalues -- 0.25438 0.25891 0.30167 0.36218 0.36297 Alpha virt. eigenvalues -- 0.42914 0.45153 0.45950 0.48871 0.49088 Alpha virt. eigenvalues -- 0.55499 0.62152 0.64176 0.72225 0.74999 Alpha virt. eigenvalues -- 0.81375 0.81395 0.85025 0.86893 0.86948 Alpha virt. eigenvalues -- 0.91927 0.93214 0.93652 0.95095 0.95217 Alpha virt. eigenvalues -- 0.97385 1.02096 1.07838 1.08935 1.17669 Alpha virt. eigenvalues -- 1.17967 1.17979 1.56130 1.62320 1.63285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.787850 0.317544 -0.076506 0.003177 -0.067057 0.004521 2 H 0.317544 0.427481 0.003171 -0.000172 0.005028 -0.000200 3 N -0.076506 0.003171 6.787533 0.317558 -0.067099 0.004527 4 H 0.003177 -0.000172 0.317558 0.427464 0.005027 -0.000201 5 N -0.067057 0.005028 -0.067099 0.005027 6.782806 0.313245 6 H 0.004521 -0.000200 0.004527 -0.000201 0.313245 0.431616 7 B 0.400086 -0.025609 -0.015824 0.000193 0.397680 -0.026205 8 H -0.055852 -0.002758 -0.000375 0.000024 -0.055738 -0.003516 9 B -0.015831 0.000194 0.399907 -0.025601 0.397876 -0.026214 10 H -0.000375 0.000024 -0.055785 -0.002754 -0.055790 -0.003523 11 B 0.393587 -0.024950 0.393954 -0.024971 -0.015413 0.001097 12 H -0.053982 -0.004950 -0.054089 -0.004972 -0.000219 0.000036 7 8 9 10 11 12 1 N 0.400086 -0.055852 -0.015831 -0.000375 0.393587 -0.053982 2 H -0.025609 -0.002758 0.000194 0.000024 -0.024950 -0.004950 3 N -0.015824 -0.000375 0.399907 -0.055785 0.393954 -0.054089 4 H 0.000193 0.000024 -0.025601 -0.002754 -0.024971 -0.004972 5 N 0.397680 -0.055738 0.397876 -0.055790 -0.015413 -0.000219 6 H -0.026205 -0.003516 -0.026214 -0.003523 0.001097 0.000036 7 B 3.497977 0.401572 -0.009508 0.002681 -0.007011 0.003077 8 H 0.401572 0.760601 0.002678 -0.000089 0.002809 -0.000089 9 B -0.009508 0.002678 3.498013 0.401567 -0.007042 0.003087 10 H 0.002681 -0.000089 0.401567 0.760578 0.002806 -0.000089 11 B -0.007011 0.002809 -0.007042 0.002806 3.503854 0.403628 12 H 0.003077 -0.000089 0.003087 -0.000089 0.403628 0.750223 Mulliken atomic charges: 1 1 N -0.637162 2 H 0.305199 3 N -0.636972 4 H 0.305227 5 N -0.640346 6 H 0.304817 7 B 0.380891 8 H -0.049267 9 B 0.380874 10 H -0.049251 11 B 0.377652 12 H -0.041662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.331963 3 N -0.331746 5 N -0.335529 7 B 0.331624 9 B 0.331623 11 B 0.335990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 452.7080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1935 Y= -0.0006 Z= 1.1287 Tot= 1.1452 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5057 YY= -39.5960 ZZ= -33.1775 XY= -0.0065 XZ= 6.0986 YZ= -0.0289 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4126 YY= -2.5029 ZZ= 3.9155 XY= -0.0065 XZ= 6.0986 YZ= -0.0289 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0289 YYY= -0.0857 ZZZ= 1.3520 XYY= 5.6418 XXY= 0.0768 XXZ= -3.4445 XZZ= 0.4290 YZZ= 0.0017 YYZ= 9.3780 XYZ= 0.0611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -320.0386 YYYY= -326.0551 ZZZZ= -38.4841 XXXY= -0.0172 XXXZ= 19.9577 YYYX= -0.0332 YYYZ= -0.1618 ZZZX= 7.4096 ZZZY= -0.0315 XXYY= -107.4129 XXZZ= -53.2759 YYZZ= -53.6994 XXYZ= 0.0160 YYXZ= 11.3725 ZZXY= -0.0009 N-N= 2.035520031018D+02 E-N=-9.719169080572D+02 KE= 2.422377123588D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003781961 0.011100544 -0.030435118 2 1 0.026612424 0.041875864 0.006030221 3 7 0.003251981 -0.011624469 -0.030456180 4 1 0.026625655 -0.041888313 0.006060205 5 7 -0.009496281 0.000221120 0.047674518 6 1 -0.050456483 -0.000002731 -0.005399114 7 5 -0.021275753 0.037736547 0.000638114 8 1 -0.004380171 0.007455329 -0.001281446 9 5 -0.021029640 -0.037845048 0.000699754 10 1 -0.004328340 -0.007483887 -0.001256283 11 5 0.042368483 0.000394042 0.017466719 12 1 0.008326164 0.000061001 -0.009741391 ------------------------------------------------------------------- Cartesian Forces: Max 0.050456483 RMS 0.022511129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.056857574 RMS 0.022255511 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04187 0.04508 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22683 0.22686 0.26185 0.26185 Eigenvalues --- 0.26185 0.42690 0.42707 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-8.43083910D-02 EMin= 2.28471444D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.08902761 RMS(Int)= 0.00443663 Iteration 2 RMS(Cart)= 0.00357655 RMS(Int)= 0.00156008 Iteration 3 RMS(Cart)= 0.00000824 RMS(Int)= 0.00156006 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00156006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02367 0.00000 0.03661 0.03661 1.92634 R2 2.63584 0.05559 0.00000 0.08785 0.08785 2.72369 R3 2.63697 0.05595 0.00000 0.08857 0.08854 2.72551 R4 1.88973 0.02368 0.00000 0.03663 0.03663 1.92635 R5 2.63647 0.05538 0.00000 0.08763 0.08763 2.72410 R6 2.63562 0.05649 0.00000 0.08924 0.08920 2.72483 R7 1.88973 0.02471 0.00000 0.03821 0.03821 1.92794 R8 2.63643 0.05665 0.00000 0.08965 0.08968 2.72611 R9 2.63584 0.05686 0.00000 0.08989 0.08993 2.72577 R10 2.22988 0.00865 0.00000 0.02169 0.02169 2.25156 R11 2.22988 0.00865 0.00000 0.02168 0.02168 2.25156 R12 2.22988 0.00832 0.00000 0.02086 0.02086 2.25073 A1 1.86381 0.01568 0.00000 0.08756 0.08414 1.94795 A2 1.86352 0.00870 0.00000 0.06252 0.05798 1.92150 A3 2.09429 -0.00475 0.00000 -0.00690 -0.00825 2.08604 A4 1.86357 0.01571 0.00000 0.08759 0.08417 1.94774 A5 1.86363 0.00873 0.00000 0.06260 0.05806 1.92169 A6 2.09455 -0.00483 0.00000 -0.00707 -0.00842 2.08613 A7 1.86360 0.01184 0.00000 0.07510 0.07060 1.93420 A8 1.86368 0.01185 0.00000 0.07513 0.07063 1.93431 A9 2.09440 -0.00323 0.00000 -0.00219 -0.00370 2.09070 A10 2.09448 0.00363 0.00000 0.00356 0.00477 2.09925 A11 2.09416 -0.00174 0.00000 -0.00152 -0.00213 2.09203 A12 2.09455 -0.00189 0.00000 -0.00204 -0.00265 2.09190 A13 2.09437 0.00363 0.00000 0.00362 0.00483 2.09920 A14 2.09461 -0.00181 0.00000 -0.00178 -0.00239 2.09222 A15 2.09420 -0.00182 0.00000 -0.00184 -0.00245 2.09175 A16 2.09429 0.00554 0.00000 0.00894 0.00997 2.10426 A17 2.09489 -0.00285 0.00000 -0.00474 -0.00529 2.08960 A18 2.09400 -0.00269 0.00000 -0.00420 -0.00475 2.08925 D1 2.12041 0.02094 0.00000 0.15235 0.15389 2.27430 D2 -1.02119 0.02013 0.00000 0.14816 0.14941 -0.87178 D3 0.00023 -0.00099 0.00000 -0.00285 -0.00295 -0.00272 D4 -3.14136 -0.00181 0.00000 -0.00704 -0.00744 3.13439 D5 -2.11973 -0.01850 0.00000 -0.13573 -0.13557 -2.25530 D6 1.02187 -0.01738 0.00000 -0.12180 -0.12223 0.89964 D7 0.00060 0.00686 0.00000 0.03179 0.03280 0.03340 D8 -3.14100 0.00799 0.00000 0.04572 0.04615 -3.09485 D9 -2.11973 -0.02094 0.00000 -0.15239 -0.15392 -2.27366 D10 1.02186 -0.02012 0.00000 -0.14816 -0.14941 0.87245 D11 0.00056 0.00100 0.00000 0.00287 0.00296 0.00353 D12 -3.14103 0.00182 0.00000 0.00709 0.00748 -3.13355 D13 2.11928 0.01851 0.00000 0.13576 0.13561 2.25488 D14 -1.02232 0.01739 0.00000 0.12184 0.12226 -0.90005 D15 -0.00099 -0.00687 0.00000 -0.03180 -0.03280 -0.03380 D16 3.14060 -0.00799 0.00000 -0.04572 -0.04615 3.09445 D17 2.11963 0.01909 0.00000 0.13880 0.13952 2.25914 D18 -1.02197 0.01990 0.00000 0.14300 0.14400 -0.87797 D19 -0.00066 -0.00487 0.00000 -0.02607 -0.02651 -0.02717 D20 3.14094 -0.00406 0.00000 -0.02188 -0.02203 3.11891 D21 -2.11999 -0.01909 0.00000 -0.13880 -0.13952 -2.25950 D22 1.02161 -0.01991 0.00000 -0.14302 -0.14403 0.87758 D23 0.00026 0.00487 0.00000 0.02607 0.02651 0.02677 D24 -3.14133 0.00405 0.00000 0.02184 0.02199 -3.11934 Item Value Threshold Converged? Maximum Force 0.056858 0.000450 NO RMS Force 0.022256 0.000300 NO Maximum Displacement 0.286228 0.001800 NO RMS Displacement 0.087302 0.001200 NO Predicted change in Energy=-5.563999D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.755974 0.108833 -0.041626 2 1 0 1.104945 0.712664 -0.785086 3 7 0 0.755910 -2.396035 -0.040434 4 1 0 1.104364 -3.000633 -0.783522 5 7 0 -1.407060 -1.143507 0.048342 6 1 0 -2.088114 -1.142887 0.807958 7 5 0 -0.684534 0.104405 0.006418 8 1 0 -1.281010 1.135781 0.016161 9 5 0 -0.684797 -2.391419 0.008113 10 1 0 -1.281545 -3.422614 0.019707 11 5 0 1.470814 -1.143830 -0.044089 12 1 0 2.661819 -1.144147 -0.035382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019375 0.000000 3 N 2.504869 3.215641 0.000000 4 H 3.215675 3.713297 1.019381 0.000000 5 N 2.501033 3.232667 2.501029 3.232362 0.000000 6 H 3.221403 4.022000 3.221587 4.021933 1.020222 7 B 1.441316 2.049071 2.886048 3.669526 1.442597 8 H 2.281944 2.552216 4.077496 4.841428 2.282997 9 B 2.886097 3.669833 1.441532 2.049128 1.442417 10 H 4.077544 4.841854 2.282258 2.552608 2.282740 11 B 1.442278 2.032119 1.441915 2.031936 2.879358 12 H 2.280843 2.536466 2.280294 2.536123 4.069740 6 7 8 9 10 6 H 0.000000 7 B 2.041627 0.000000 8 H 2.543754 1.191476 0.000000 9 B 2.041540 2.495825 3.577244 0.000000 10 H 2.543433 3.577214 4.558396 1.191472 0.000000 11 B 3.659502 2.491218 3.573905 2.491157 3.573851 12 H 4.824219 3.571933 4.554847 3.571753 4.554621 11 12 11 B 0.000000 12 H 1.191037 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.716590 -1.254083 -0.051488 2 1 0 1.129822 -1.859294 0.657091 3 7 0 0.722291 1.250779 -0.051220 4 1 0 1.137809 1.853994 0.657733 5 7 0 -1.442793 0.003262 0.054871 6 1 0 -2.189629 0.004796 -0.640173 7 5 0 -0.722361 -1.246328 0.030687 8 1 0 -1.319699 -2.276332 0.074225 9 5 0 -0.716924 1.249491 0.030466 10 1 0 -1.309863 2.282054 0.073379 11 5 0 1.431669 -0.003057 -0.112831 12 1 0 2.617025 -0.005452 -0.229001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2077281 5.1992507 2.6443189 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.9795748387 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3460798. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.538891223 A.U. after 12 cycles Convg = 0.4414D-08 -V/T = 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.011073291 -0.014698964 -0.035041652 2 1 0.012864238 0.020731485 0.021156022 3 7 -0.011299036 0.014476012 -0.035062688 4 1 0.012883996 -0.020715055 0.021178866 5 7 0.020323131 0.000106556 0.048268516 6 1 -0.024433952 -0.000016078 -0.020257897 7 5 -0.005396043 0.010470254 0.000336790 8 1 -0.001071836 0.001656603 -0.000929275 9 5 -0.005298221 -0.010499511 0.000349129 10 1 -0.001049650 -0.001671587 -0.000927127 11 5 0.011407282 0.000136424 0.009534066 12 1 0.002143381 0.000023861 -0.008604751 ------------------------------------------------------------------- Cartesian Forces: Max 0.048268516 RMS 0.016292891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015800731 RMS 0.007974299 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.27D-02 DEPred=-5.56D-02 R= 9.47D-01 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 5.0454D-01 1.7288D+00 Trust test= 9.47D-01 RLast= 5.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02251 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02290 0.03695 0.03846 0.03975 0.12170 Eigenvalues --- 0.12921 0.12931 0.15999 0.16000 0.16000 Eigenvalues --- 0.22464 0.22467 0.22669 0.26184 0.26185 Eigenvalues --- 0.26232 0.42712 0.42754 0.46382 0.46451 Eigenvalues --- 0.46461 0.46929 0.47688 0.47688 0.51956 RFO step: Lambda=-4.43507796D-02 EMin= 2.25052133D-02 Quartic linear search produced a step of 1.04192. Iteration 1 RMS(Cart)= 0.08141939 RMS(Int)= 0.05352399 Iteration 2 RMS(Cart)= 0.03958439 RMS(Int)= 0.00998781 Iteration 3 RMS(Cart)= 0.00211032 RMS(Int)= 0.00973133 Iteration 4 RMS(Cart)= 0.00000388 RMS(Int)= 0.00973133 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00973133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92634 0.00125 0.03815 -0.03758 0.00057 1.92691 R2 2.72369 0.00895 0.09154 -0.06943 0.02211 2.74581 R3 2.72551 0.01059 0.09225 -0.06433 0.02788 2.75339 R4 1.92635 0.00125 0.03816 -0.03760 0.00056 1.92691 R5 2.72410 0.00886 0.09130 -0.06943 0.02187 2.74597 R6 2.72483 0.01079 0.09294 -0.06449 0.02841 2.75323 R7 1.92794 0.00122 0.03982 -0.03950 0.00031 1.92825 R8 2.72611 0.00990 0.09344 -0.06828 0.02520 2.75131 R9 2.72577 0.00998 0.09370 -0.06833 0.02541 2.75118 R10 2.25156 0.00196 0.02260 -0.01348 0.00911 2.26068 R11 2.25156 0.00196 0.02259 -0.01347 0.00912 2.26067 R12 2.25073 0.00208 0.02173 -0.01186 0.00987 2.26061 A1 1.94795 0.00777 0.08767 0.04608 0.10931 2.05726 A2 1.92150 0.00499 0.06041 0.05673 0.08975 2.01125 A3 2.08604 0.00009 -0.00860 0.02648 0.00825 2.09429 A4 1.94774 0.00779 0.08770 0.04607 0.10935 2.05709 A5 1.92169 0.00499 0.06050 0.05664 0.08977 2.01146 A6 2.08613 0.00006 -0.00877 0.02651 0.00813 2.09425 A7 1.93420 0.00578 0.07356 0.04988 0.09605 2.03025 A8 1.93431 0.00577 0.07359 0.04983 0.09603 2.03034 A9 2.09070 0.00149 -0.00385 0.02982 0.01559 2.10629 A10 2.09925 -0.00091 0.00497 -0.02773 -0.01310 2.08614 A11 2.09203 0.00056 -0.00222 0.01448 0.00743 2.09947 A12 2.09190 0.00035 -0.00276 0.01326 0.00564 2.09754 A13 2.09920 -0.00090 0.00503 -0.02772 -0.01303 2.08617 A14 2.09222 0.00053 -0.00249 0.01448 0.00717 2.09939 A15 2.09175 0.00037 -0.00255 0.01324 0.00583 2.09758 A16 2.10426 0.00001 0.01039 -0.02658 -0.00723 2.09703 A17 2.08960 -0.00005 -0.00552 0.01312 0.00259 2.09218 A18 2.08925 0.00002 -0.00495 0.01304 0.00307 2.09233 D1 2.27430 0.01580 0.16034 0.17384 0.34022 2.61452 D2 -0.87178 0.01528 0.15567 0.17513 0.33572 -0.53605 D3 -0.00272 -0.00031 -0.00308 0.01084 0.00697 0.00425 D4 3.13439 -0.00083 -0.00775 0.01213 0.00248 3.13686 D5 -2.25530 -0.01402 -0.14126 -0.18179 -0.32233 -2.57763 D6 0.89964 -0.01279 -0.12735 -0.14492 -0.27390 0.62574 D7 0.03340 0.00314 0.03418 -0.02545 0.01255 0.04595 D8 -3.09485 0.00438 0.04808 0.01142 0.06098 -3.03387 D9 -2.27366 -0.01580 -0.16037 -0.17386 -0.34027 -2.61392 D10 0.87245 -0.01528 -0.15567 -0.17520 -0.33580 0.53665 D11 0.00353 0.00031 0.00309 -0.01097 -0.00709 -0.00357 D12 -3.13355 0.00083 0.00779 -0.01232 -0.00263 -3.13618 D13 2.25488 0.01403 0.14129 0.18180 0.32238 2.57726 D14 -0.90005 0.01280 0.12739 0.14493 0.27394 -0.62611 D15 -0.03380 -0.00314 -0.03418 0.02551 -0.01250 -0.04630 D16 3.09445 -0.00438 -0.04808 -0.01135 -0.06093 3.03352 D17 2.25914 0.01407 0.14537 0.16226 0.31017 2.56932 D18 -0.87797 0.01460 0.15004 0.16097 0.31466 -0.56330 D19 -0.02717 -0.00253 -0.02762 0.00200 -0.02741 -0.05457 D20 3.11891 -0.00201 -0.02295 0.00071 -0.02292 3.09599 D21 -2.25950 -0.01408 -0.14537 -0.16222 -0.31013 -2.56963 D22 0.87758 -0.01460 -0.15007 -0.16087 -0.31459 0.56299 D23 0.02677 0.00253 0.02762 -0.00193 0.02747 0.05423 D24 -3.11934 0.00201 0.02292 -0.00058 0.02301 -3.09633 Item Value Threshold Converged? Maximum Force 0.015801 0.000450 NO RMS Force 0.007974 0.000300 NO Maximum Displacement 0.324738 0.001800 NO RMS Displacement 0.116269 0.001200 NO Predicted change in Energy=-3.969465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.755599 0.119018 -0.116202 2 1 0 1.186930 0.884367 -0.633822 3 7 0 0.755362 -2.406480 -0.114959 4 1 0 1.186188 -3.172477 -0.632045 5 7 0 -1.404341 -1.143375 0.122996 6 1 0 -2.245794 -1.142862 0.700184 7 5 0 -0.690977 0.121668 0.020437 8 1 0 -1.291635 1.155566 0.057806 9 5 0 -0.691263 -2.408634 0.022124 10 1 0 -1.292043 -3.442395 0.061213 11 5 0 1.481240 -1.143868 -0.155090 12 1 0 2.677500 -1.143914 -0.156082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019675 0.000000 3 N 2.525498 3.359337 0.000000 4 H 3.359380 4.056844 1.019676 0.000000 5 N 2.513204 3.376270 2.513240 3.376119 0.000000 6 H 3.356663 4.203906 3.356803 4.203887 1.020386 7 B 1.453018 2.129859 2.915778 3.847189 1.455933 8 H 2.301278 2.587505 4.111960 5.034625 2.302625 9 B 2.915745 3.847302 1.453107 2.129838 1.455863 10 H 4.111931 5.034804 2.301310 2.587487 2.302590 11 B 1.457034 2.104648 1.456948 2.104708 2.898950 12 H 2.300063 2.562023 2.300082 2.562346 4.091371 6 7 8 9 10 6 H 0.000000 7 B 2.116258 0.000000 8 H 2.570183 1.196300 0.000000 9 B 2.116249 2.530302 3.614588 0.000000 10 H 2.570170 3.614621 4.597962 1.196297 0.000000 11 B 3.823908 2.520102 3.608539 2.520080 3.608478 12 H 4.997201 3.602707 4.592101 3.602754 4.592113 11 12 11 B 0.000000 12 H 1.196261 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.262781 -0.723499 -0.025515 2 1 0 -2.028498 -1.218877 0.430571 3 7 0 1.262717 -0.723674 -0.025303 4 1 0 2.028346 -1.218829 0.431176 5 7 0 0.000079 1.448863 0.021627 6 1 0 0.000031 2.358808 -0.440097 7 5 0 -1.265132 0.728496 0.028938 8 1 0 -2.298917 1.329096 0.070170 9 5 0 1.265171 0.728426 0.028719 10 1 0 2.299045 1.328904 0.069419 11 5 0 -0.000028 -1.448251 -0.081521 12 1 0 -0.000164 -2.634288 -0.237586 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1182378 5.0752882 2.5672294 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 194.8283354599 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3461674. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.584222548 A.U. after 15 cycles Convg = 0.2630D-08 -V/T = 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.011927209 -0.021080537 -0.023915593 2 1 0.002302995 0.004667225 0.018913922 3 7 -0.011989568 0.021030144 -0.023930069 4 1 0.002324422 -0.004646567 0.018926879 5 7 0.025120463 0.000036596 0.028353223 6 1 -0.005734718 -0.000014796 -0.017878947 7 5 -0.000860924 0.001731602 0.000467211 8 1 0.000333264 -0.000704754 -0.000359895 9 5 -0.000826356 -0.001744228 0.000459453 10 1 0.000330609 0.000703873 -0.000366934 11 5 0.001564032 0.000028654 0.007364268 12 1 -0.000637010 -0.000007213 -0.008033518 ------------------------------------------------------------------- Cartesian Forces: Max 0.028353223 RMS 0.011791938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008971188 RMS 0.005307796 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.53D-02 DEPred=-3.97D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3931D+00 Trust test= 1.14D+00 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01730 0.02287 0.02287 0.02288 0.02289 Eigenvalues --- 0.02319 0.02756 0.02814 0.02902 0.14054 Eigenvalues --- 0.14514 0.14536 0.15976 0.15999 0.15999 Eigenvalues --- 0.22153 0.22167 0.22700 0.26184 0.26185 Eigenvalues --- 0.26227 0.42497 0.42579 0.46433 0.46456 Eigenvalues --- 0.46461 0.47172 0.47688 0.47688 0.55123 RFO step: Lambda=-1.88029544D-02 EMin= 1.73038409D-02 Quartic linear search produced a step of 1.22690. Iteration 1 RMS(Cart)= 0.07075635 RMS(Int)= 0.12584994 Iteration 2 RMS(Cart)= 0.06844340 RMS(Int)= 0.03634630 Iteration 3 RMS(Cart)= 0.02005330 RMS(Int)= 0.02427648 Iteration 4 RMS(Cart)= 0.00062398 RMS(Int)= 0.02426278 Iteration 5 RMS(Cart)= 0.00000756 RMS(Int)= 0.02426278 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.02426278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92691 -0.00512 0.00069 -0.02016 -0.01947 1.90744 R2 2.74581 -0.00861 0.02713 -0.05174 -0.02460 2.72121 R3 2.75339 -0.00852 0.03421 -0.05644 -0.02207 2.73133 R4 1.92691 -0.00513 0.00068 -0.02016 -0.01947 1.90743 R5 2.74597 -0.00864 0.02684 -0.05169 -0.02485 2.72112 R6 2.75323 -0.00849 0.03485 -0.05666 -0.02165 2.73158 R7 1.92825 -0.00538 0.00038 -0.02095 -0.02057 1.90768 R8 2.75131 -0.00897 0.03092 -0.05590 -0.02514 2.72617 R9 2.75118 -0.00895 0.03117 -0.05595 -0.02495 2.72623 R10 2.26068 -0.00079 0.01118 -0.01171 -0.00053 2.26015 R11 2.26067 -0.00079 0.01119 -0.01170 -0.00052 2.26016 R12 2.26061 -0.00063 0.01211 -0.01131 0.00080 2.26141 A1 2.05726 -0.00129 0.13411 -0.03422 0.03318 2.09044 A2 2.01125 0.00103 0.11012 0.01408 0.05743 2.06868 A3 2.09429 0.00463 0.01013 0.04440 0.02781 2.12209 A4 2.05709 -0.00128 0.13416 -0.03423 0.03328 2.09037 A5 2.01146 0.00102 0.11014 0.01393 0.05735 2.06882 A6 2.09425 0.00463 0.00997 0.04449 0.02776 2.12202 A7 2.03025 -0.00008 0.11784 -0.00769 0.04428 2.07453 A8 2.03034 -0.00009 0.11782 -0.00772 0.04422 2.07456 A9 2.10629 0.00421 0.01913 0.03324 0.02583 2.13212 A10 2.08614 -0.00426 -0.01608 -0.03562 -0.02543 2.06071 A11 2.09947 0.00221 0.00912 0.01801 0.01398 2.11344 A12 2.09754 0.00205 0.00692 0.01772 0.01149 2.10903 A13 2.08617 -0.00426 -0.01598 -0.03567 -0.02541 2.06076 A14 2.09939 0.00221 0.00880 0.01822 0.01388 2.11327 A15 2.09758 0.00205 0.00715 0.01756 0.01157 2.10916 A16 2.09703 -0.00499 -0.00887 -0.04661 -0.02924 2.06778 A17 2.09218 0.00250 0.00317 0.02417 0.01339 2.10557 A18 2.09233 0.00249 0.00377 0.02373 0.01355 2.10588 D1 2.61452 0.00890 0.41742 0.05590 0.47495 3.08947 D2 -0.53605 0.00884 0.41190 0.06977 0.48269 -0.05336 D3 0.00425 -0.00025 0.00856 0.00289 0.01214 0.01639 D4 3.13686 -0.00032 0.00304 0.01677 0.01987 -3.12645 D5 -2.57763 -0.00788 -0.39546 -0.09096 -0.48625 -3.06387 D6 0.62574 -0.00801 -0.33605 -0.11585 -0.45328 0.17245 D7 0.04595 0.00033 0.01540 -0.05365 -0.03591 0.01004 D8 -3.03387 0.00020 0.07482 -0.07855 -0.00295 -3.03682 D9 -2.61392 -0.00891 -0.41747 -0.05599 -0.47511 -3.08904 D10 0.53665 -0.00884 -0.41199 -0.06990 -0.48293 0.05372 D11 -0.00357 0.00024 -0.00870 -0.00316 -0.01255 -0.01611 D12 -3.13618 0.00031 -0.00322 -0.01708 -0.02036 3.12665 D13 2.57726 0.00789 0.39552 0.09096 0.48630 3.06356 D14 -0.62611 0.00802 0.33610 0.11588 0.45333 -0.17278 D15 -0.04630 -0.00033 -0.01533 0.05378 0.03611 -0.01018 D16 3.03352 -0.00020 -0.07476 0.07869 0.00314 3.03666 D17 2.56932 0.00799 0.38055 0.07845 0.45963 3.02895 D18 -0.56330 0.00806 0.38606 0.06458 0.45191 -0.11140 D19 -0.05457 -0.00023 -0.03362 0.04464 0.01020 -0.04437 D20 3.09599 -0.00017 -0.02812 0.03078 0.00247 3.09846 D21 -2.56963 -0.00799 -0.38050 -0.07831 -0.45945 -3.02908 D22 0.56299 -0.00806 -0.38597 -0.06441 -0.45164 0.11135 D23 0.05423 0.00024 0.03370 -0.04449 -0.00999 0.04424 D24 -3.09633 0.00017 0.02823 -0.03059 -0.00219 -3.09852 Item Value Threshold Converged? Maximum Force 0.008971 0.000450 NO RMS Force 0.005308 0.000300 NO Maximum Displacement 0.541108 0.001800 NO RMS Displacement 0.156423 0.001200 NO Predicted change in Energy=-2.450155D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.736280 0.098228 -0.197536 2 1 0 1.232017 0.964530 -0.347873 3 7 0 0.735928 -2.385866 -0.196110 4 1 0 1.231289 -3.252508 -0.345703 5 7 0 -1.365856 -1.143277 0.189120 6 1 0 -2.339401 -1.142973 0.456150 7 5 0 -0.683112 0.119287 0.044301 8 1 0 -1.280720 1.152195 0.124491 9 5 0 -0.683396 -2.406216 0.045917 10 1 0 -1.281115 -3.438956 0.127465 11 5 0 1.465938 -1.143912 -0.314765 12 1 0 2.658916 -1.143919 -0.408897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009374 0.000000 3 N 2.484095 3.390323 0.000000 4 H 3.390342 4.217039 1.009371 0.000000 5 N 2.471803 3.388238 2.471826 3.388222 0.000000 6 H 3.380487 4.224103 3.380513 4.224089 1.009502 7 B 1.440001 2.129779 2.889163 3.896926 1.442629 8 H 2.298442 2.563629 4.085037 5.092414 2.297959 9 B 2.889115 3.896896 1.439955 2.129693 1.442661 10 H 4.084995 5.092393 2.298295 2.563362 2.298070 11 B 1.445357 2.121636 1.445492 2.121838 2.876275 12 H 2.298724 2.546629 2.299043 2.547207 4.068957 6 7 8 9 10 6 H 0.000000 7 B 2.122784 0.000000 8 H 2.549235 1.196020 0.000000 9 B 2.122834 2.525503 3.609052 0.000000 10 H 2.549419 3.609102 4.591152 1.196024 0.000000 11 B 3.882643 2.518535 3.606824 2.518559 3.606813 12 H 5.072620 3.601421 4.591010 3.601569 4.591158 11 12 11 B 0.000000 12 H 1.196686 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.242817 -0.711230 0.002717 2 1 0 -2.109849 -1.224385 0.064076 3 7 0 1.241276 -0.713994 0.002777 4 1 0 2.107187 -1.228992 0.064447 5 7 0 0.001585 1.424434 -0.011829 6 1 0 0.002693 2.429579 -0.105512 7 5 0 -1.261934 0.728618 0.011355 8 1 0 -2.294041 1.332461 0.035716 9 5 0 1.263567 0.725763 0.011239 10 1 0 2.297108 1.327160 0.035449 11 5 0 -0.001672 -1.451837 -0.008011 12 1 0 -0.003211 -2.643008 -0.122747 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2040030 5.1600781 2.5921150 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.2443041701 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3461674. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.612803004 A.U. after 13 cycles Convg = 0.7994D-08 -V/T = 2.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.004269333 -0.013303669 -0.004916151 2 1 0.000319820 0.001666436 0.002686684 3 7 -0.004206873 0.013370553 -0.004945893 4 1 0.000333617 -0.001659578 0.002697011 5 7 0.011940259 -0.000012721 0.001564212 6 1 -0.002143534 -0.000004005 -0.003226112 7 5 -0.002067388 0.001993411 0.000703835 8 1 0.000649441 -0.000781823 0.000488146 9 5 -0.002084637 -0.001993386 0.000699585 10 1 0.000635917 0.000790577 0.000488111 11 5 0.002427623 -0.000046116 0.008391844 12 1 -0.001534913 -0.000019680 -0.004631273 ------------------------------------------------------------------- Cartesian Forces: Max 0.013370553 RMS 0.004536228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006435744 RMS 0.002378675 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.86D-02 DEPred=-2.45D-02 R= 1.17D+00 SS= 1.41D+00 RLast= 1.63D+00 DXNew= 1.4270D+00 4.8916D+00 Trust test= 1.17D+00 RLast= 1.63D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01479 0.02287 0.02287 0.02288 0.02290 Eigenvalues --- 0.02295 0.02300 0.02333 0.02522 0.15919 Eigenvalues --- 0.15965 0.15975 0.16000 0.16000 0.16018 Eigenvalues --- 0.21997 0.22007 0.22537 0.26185 0.26185 Eigenvalues --- 0.26228 0.42324 0.42381 0.46441 0.46459 Eigenvalues --- 0.46471 0.47226 0.47688 0.47688 0.55438 RFO step: Lambda=-1.61010861D-03 EMin= 1.47947725D-02 Quartic linear search produced a step of 0.19781. Iteration 1 RMS(Cart)= 0.04022678 RMS(Int)= 0.00383934 Iteration 2 RMS(Cart)= 0.00163322 RMS(Int)= 0.00342872 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00342872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90744 0.00119 -0.00385 0.00598 0.00212 1.90956 R2 2.72121 -0.00331 -0.00487 -0.00322 -0.00808 2.71313 R3 2.73133 -0.00635 -0.00436 -0.01153 -0.01569 2.71564 R4 1.90743 0.00119 -0.00385 0.00598 0.00213 1.90956 R5 2.72112 -0.00328 -0.00492 -0.00315 -0.00806 2.71306 R6 2.73158 -0.00644 -0.00428 -0.01172 -0.01580 2.71578 R7 1.90768 0.00121 -0.00407 0.00619 0.00212 1.90981 R8 2.72617 -0.00497 -0.00497 -0.00698 -0.01217 2.71401 R9 2.72623 -0.00498 -0.00493 -0.00702 -0.01216 2.71407 R10 2.26015 -0.00097 -0.00010 -0.00334 -0.00345 2.25671 R11 2.26016 -0.00097 -0.00010 -0.00334 -0.00345 2.25671 R12 2.26141 -0.00117 0.00016 -0.00441 -0.00425 2.25715 A1 2.09044 -0.00288 0.00656 -0.01280 -0.01561 2.07482 A2 2.06868 -0.00099 0.01136 -0.00263 -0.00069 2.06799 A3 2.12209 0.00394 0.00550 0.01576 0.01796 2.14005 A4 2.09037 -0.00288 0.00658 -0.01274 -0.01553 2.07484 A5 2.06882 -0.00100 0.01134 -0.00271 -0.00079 2.06803 A6 2.12202 0.00395 0.00549 0.01579 0.01798 2.14000 A7 2.07453 -0.00104 0.00876 -0.00402 -0.00427 2.07026 A8 2.07456 -0.00104 0.00875 -0.00404 -0.00430 2.07026 A9 2.13212 0.00216 0.00511 0.00885 0.01004 2.14217 A10 2.06071 -0.00305 -0.00503 -0.01185 -0.01328 2.04743 A11 2.11344 0.00143 0.00276 0.00513 0.00606 2.11950 A12 2.10903 0.00161 0.00227 0.00673 0.00716 2.11619 A13 2.06076 -0.00305 -0.00503 -0.01186 -0.01329 2.04747 A14 2.11327 0.00145 0.00275 0.00526 0.00618 2.11945 A15 2.10916 0.00160 0.00229 0.00661 0.00706 2.11621 A16 2.06778 -0.00395 -0.00578 -0.01633 -0.01949 2.04830 A17 2.10557 0.00209 0.00265 0.01300 0.01180 2.11737 A18 2.10588 0.00205 0.00268 0.01275 0.01157 2.11745 D1 3.08947 0.00061 0.09395 -0.02219 0.07087 -3.12284 D2 -0.05336 0.00086 0.09548 -0.01159 0.08316 0.02980 D3 0.01639 -0.00060 0.00240 -0.02790 -0.02547 -0.00908 D4 -3.12645 -0.00035 0.00393 -0.01730 -0.01318 -3.13963 D5 -3.06387 -0.00048 -0.09618 0.03164 -0.06541 -3.12928 D6 0.17245 -0.00282 -0.08966 -0.08176 -0.17197 0.00048 D7 0.01004 0.00064 -0.00710 0.03688 0.03000 0.04004 D8 -3.03682 -0.00170 -0.00058 -0.07652 -0.07656 -3.11338 D9 -3.08904 -0.00061 -0.09398 0.02202 -0.07108 3.12307 D10 0.05372 -0.00086 -0.09553 0.01153 -0.08327 -0.02955 D11 -0.01611 0.00060 -0.00248 0.02776 0.02525 0.00914 D12 3.12665 0.00035 -0.00403 0.01727 0.01306 3.13970 D13 3.06356 0.00048 0.09620 -0.03154 0.06552 3.12908 D14 -0.17278 0.00283 0.08967 0.08190 0.17210 -0.00068 D15 -0.01018 -0.00064 0.00714 -0.03681 -0.02989 -0.04007 D16 3.03666 0.00171 0.00062 0.07663 0.07669 3.11335 D17 3.02895 0.00168 0.09092 0.03156 0.12249 -3.13174 D18 -0.11140 0.00143 0.08939 0.02099 0.11023 -0.00117 D19 -0.04437 0.00044 0.00202 0.01812 0.01992 -0.02446 D20 3.09846 0.00020 0.00049 0.00755 0.00765 3.10612 D21 -3.02908 -0.00167 -0.09088 -0.03149 -0.12239 3.13171 D22 0.11135 -0.00143 -0.08934 -0.02102 -0.11022 0.00113 D23 0.04424 -0.00044 -0.00198 -0.01805 -0.01981 0.02443 D24 -3.09852 -0.00020 -0.00043 -0.00759 -0.00764 -3.10616 Item Value Threshold Converged? Maximum Force 0.006436 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 0.177145 0.001800 NO RMS Displacement 0.040326 0.001200 NO Predicted change in Energy=-1.674384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.730737 0.083866 -0.203344 2 1 0 1.231713 0.957140 -0.290074 3 7 0 0.730432 -2.371468 -0.201883 4 1 0 1.231153 -3.244972 -0.287750 5 7 0 -1.354725 -1.143279 0.197845 6 1 0 -2.350039 -1.143057 0.373101 7 5 0 -0.680724 0.117133 0.057384 8 1 0 -1.274183 1.149902 0.142826 9 5 0 -0.680997 -2.404044 0.058912 10 1 0 -1.274667 -3.436588 0.145649 11 5 0 1.469353 -1.143914 -0.313467 12 1 0 2.648713 -1.144105 -0.502638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010498 0.000000 3 N 2.455334 3.367298 0.000000 4 H 3.367299 4.202113 1.010497 0.000000 5 N 2.452751 3.367415 2.452776 3.367444 0.000000 6 H 3.365830 4.204709 3.365844 4.204725 1.010626 7 B 1.435725 2.117488 2.872579 3.883058 1.436191 8 H 2.296948 2.550309 4.066614 5.077108 2.295254 9 B 2.872537 3.883016 1.435690 2.117464 1.436224 10 H 4.066576 5.077070 2.296885 2.550233 2.295299 11 B 1.437054 2.114580 1.437131 2.114674 2.869992 12 H 2.296981 2.543286 2.297102 2.543481 4.064258 6 7 8 9 10 6 H 0.000000 7 B 2.115270 0.000000 8 H 2.543256 1.194197 0.000000 9 B 2.115303 2.521177 3.604087 0.000000 10 H 2.543314 3.604094 4.586491 1.194200 0.000000 11 B 3.880610 2.520040 3.605106 2.520040 3.605106 12 H 5.074884 3.604094 4.590012 3.604130 4.590062 11 12 11 B 0.000000 12 H 1.194435 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.225564 -0.711432 0.009091 2 1 0 -2.097453 -1.222215 0.005016 3 7 0 1.229760 -0.704209 0.009095 4 1 0 2.104642 -1.209848 0.005202 5 7 0 -0.004172 1.415449 -0.014814 6 1 0 -0.007140 2.426062 -0.010595 7 5 0 -1.262722 0.723800 0.003053 8 1 0 -2.297125 1.320197 0.023738 9 5 0 1.258444 0.731182 0.003022 10 1 0 2.289346 1.333621 0.023636 11 5 0 0.004250 -1.454531 -0.012963 12 1 0 0.007695 -2.648735 -0.036160 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2330462 5.2258499 2.6149922 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0595342127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3461674. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.614406974 A.U. after 11 cycles Convg = 0.5558D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000228095 -0.002343554 0.001961155 2 1 0.000026654 0.000800135 -0.000314352 3 7 0.000257810 0.002394094 0.001943414 4 1 0.000029704 -0.000799322 -0.000306463 5 7 0.001450113 -0.000014240 -0.001417520 6 1 -0.000570753 -0.000001258 0.000393934 7 5 -0.001173694 0.001302846 -0.000668044 8 1 0.000367542 -0.000198532 0.000498033 9 5 -0.001192815 -0.001303752 -0.000661108 10 1 0.000363002 0.000202599 0.000496422 11 5 0.000655617 -0.000033781 -0.001966857 12 1 -0.000441276 -0.000005236 0.000041388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002394094 RMS 0.001019952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000740625 RMS 0.000419472 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.60D-03 DEPred=-1.67D-03 R= 9.58D-01 SS= 1.41D+00 RLast= 4.07D-01 DXNew= 2.4000D+00 1.2204D+00 Trust test= 9.58D-01 RLast= 4.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01427 0.02276 0.02287 0.02287 0.02288 Eigenvalues --- 0.02288 0.02291 0.02474 0.02718 0.15981 Eigenvalues --- 0.15991 0.15994 0.15999 0.15999 0.16011 Eigenvalues --- 0.21838 0.21996 0.22045 0.26174 0.26185 Eigenvalues --- 0.26194 0.42268 0.42323 0.46265 0.46447 Eigenvalues --- 0.46461 0.46939 0.47688 0.47689 0.56333 RFO step: Lambda=-1.34871171D-04 EMin= 1.42740533D-02 Quartic linear search produced a step of -0.02132. Iteration 1 RMS(Cart)= 0.00832954 RMS(Int)= 0.00006380 Iteration 2 RMS(Cart)= 0.00006707 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90956 0.00073 -0.00005 0.00216 0.00211 1.91168 R2 2.71313 0.00026 0.00017 0.00119 0.00136 2.71449 R3 2.71564 -0.00050 0.00033 -0.00086 -0.00055 2.71509 R4 1.90956 0.00073 -0.00005 0.00216 0.00211 1.91167 R5 2.71306 0.00027 0.00017 0.00122 0.00139 2.71446 R6 2.71578 -0.00055 0.00034 -0.00095 -0.00064 2.71515 R7 1.90981 0.00063 -0.00005 0.00198 0.00193 1.91174 R8 2.71401 0.00002 0.00026 0.00052 0.00080 2.71481 R9 2.71407 0.00000 0.00026 0.00048 0.00076 2.71483 R10 2.25671 -0.00032 0.00007 -0.00116 -0.00108 2.25562 R11 2.25671 -0.00032 0.00007 -0.00116 -0.00109 2.25562 R12 2.25715 -0.00044 0.00009 -0.00168 -0.00159 2.25556 A1 2.07482 -0.00067 0.00033 -0.00388 -0.00350 2.07132 A2 2.06799 -0.00005 0.00001 0.00017 0.00023 2.06821 A3 2.14005 0.00073 -0.00038 0.00396 0.00351 2.14356 A4 2.07484 -0.00068 0.00033 -0.00389 -0.00351 2.07132 A5 2.06803 -0.00005 0.00002 0.00013 0.00019 2.06822 A6 2.14000 0.00074 -0.00038 0.00401 0.00355 2.14355 A7 2.07026 -0.00019 0.00009 -0.00096 -0.00087 2.06939 A8 2.07026 -0.00020 0.00009 -0.00098 -0.00089 2.06937 A9 2.14217 0.00040 -0.00021 0.00236 0.00213 2.14430 A10 2.04743 -0.00062 0.00028 -0.00291 -0.00268 2.04475 A11 2.11950 0.00016 -0.00013 0.00057 0.00043 2.11994 A12 2.11619 0.00046 -0.00015 0.00246 0.00230 2.11850 A13 2.04747 -0.00062 0.00028 -0.00294 -0.00271 2.04476 A14 2.11945 0.00017 -0.00013 0.00063 0.00049 2.11994 A15 2.11621 0.00045 -0.00015 0.00243 0.00228 2.11849 A16 2.04830 -0.00060 0.00042 -0.00330 -0.00299 2.04530 A17 2.11737 0.00031 -0.00025 0.00177 0.00156 2.11893 A18 2.11745 0.00030 -0.00025 0.00169 0.00148 2.11894 D1 -3.12284 -0.00018 -0.00151 -0.00177 -0.00324 -3.12608 D2 0.02980 -0.00047 -0.00177 -0.01387 -0.01561 0.01419 D3 -0.00908 0.00025 0.00054 0.00908 0.00966 0.00058 D4 -3.13963 -0.00004 0.00028 -0.00302 -0.00271 3.14084 D5 -3.12928 -0.00032 0.00139 -0.01659 -0.01515 3.13875 D6 0.00048 0.00019 0.00367 -0.00075 0.00293 0.00341 D7 0.04004 -0.00074 -0.00064 -0.02735 -0.02797 0.01207 D8 -3.11338 -0.00022 0.00163 -0.01151 -0.00989 -3.12327 D9 3.12307 0.00018 0.00152 0.00166 0.00314 3.12620 D10 -0.02955 0.00046 0.00178 0.01374 0.01548 -0.01407 D11 0.00914 -0.00025 -0.00054 -0.00909 -0.00966 -0.00052 D12 3.13970 0.00004 -0.00028 0.00299 0.00269 -3.14080 D13 3.12908 0.00032 -0.00140 0.01670 0.01526 -3.13885 D14 -0.00068 -0.00019 -0.00367 0.00086 -0.00283 -0.00351 D15 -0.04007 0.00074 0.00064 0.02735 0.02797 -0.01210 D16 3.11335 0.00022 -0.00164 0.01151 0.00989 3.12324 D17 -3.13174 -0.00026 -0.00261 -0.00414 -0.00677 -3.13851 D18 -0.00117 0.00002 -0.00235 0.00792 0.00558 0.00441 D19 -0.02446 0.00025 -0.00042 0.01053 0.01013 -0.01433 D20 3.10612 0.00054 -0.00016 0.02259 0.02247 3.12859 D21 3.13171 0.00026 0.00261 0.00415 0.00677 3.13848 D22 0.00113 -0.00002 0.00235 -0.00789 -0.00555 -0.00443 D23 0.02443 -0.00025 0.00042 -0.01053 -0.01013 0.01430 D24 -3.10616 -0.00054 0.00016 -0.02257 -0.02245 -3.12861 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.023803 0.001800 NO RMS Displacement 0.008326 0.001200 NO Predicted change in Energy=-6.848438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.731476 0.082504 -0.198642 2 1 0 1.232146 0.957652 -0.281177 3 7 0 0.731177 -2.370059 -0.197198 4 1 0 1.231628 -3.245419 -0.278786 5 7 0 -1.356747 -1.143299 0.185643 6 1 0 -2.352945 -1.143087 0.361771 7 5 0 -0.681960 0.118222 0.054938 8 1 0 -1.271175 1.151509 0.154336 9 5 0 -0.682242 -2.405143 0.056454 10 1 0 -1.271696 -3.438173 0.157116 11 5 0 1.469576 -1.143924 -0.322660 12 1 0 2.647530 -1.144171 -0.515234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011616 0.000000 3 N 2.452563 3.366256 0.000000 4 H 3.366251 4.203072 1.011615 0.000000 5 N 2.451723 3.366643 2.451721 3.366644 0.000000 6 H 3.365976 4.204684 3.365965 4.204674 1.011648 7 B 1.436447 2.116935 2.872642 3.884234 1.436614 8 H 2.297385 2.548307 4.066255 5.077853 2.296616 9 B 2.872640 3.884233 1.436428 2.116920 1.436626 10 H 4.066254 5.077854 2.297370 2.548293 2.296626 11 B 1.436766 2.115352 1.436794 2.115378 2.871667 12 H 2.297003 2.544750 2.297032 2.544785 4.065153 6 7 8 9 10 6 H 0.000000 7 B 2.115949 0.000000 8 H 2.545275 1.193623 0.000000 9 B 2.115952 2.523365 3.606410 0.000000 10 H 2.545271 3.606407 4.589682 1.193625 0.000000 11 B 3.883312 2.522835 3.606696 2.522840 3.606707 12 H 5.076800 3.606138 4.590721 3.606142 4.590734 11 12 11 B 0.000000 12 H 1.193592 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.232057 -0.697587 0.003931 2 1 0 -2.111455 -1.197562 -0.003242 3 7 0 1.220423 -0.717749 0.003941 4 1 0 2.091475 -1.232124 -0.003140 5 7 0 0.011638 1.415243 -0.006940 6 1 0 0.019967 2.426856 -0.005370 7 5 0 -1.255648 0.738666 0.002512 8 1 0 -2.283855 1.344884 0.007561 9 5 0 1.267632 0.717902 0.002488 10 1 0 2.305672 1.307128 0.007496 11 5 0 -0.011989 -1.456324 -0.002921 12 1 0 -0.021811 -2.649750 -0.020222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2295312 5.2271337 2.6142168 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0309077376 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3461674. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.614489435 A.U. after 10 cycles Convg = 0.6995D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000166374 -0.000512464 0.000469038 2 1 -0.000259228 -0.000042154 -0.000279325 3 7 0.000192561 0.000515091 0.000459951 4 1 -0.000256446 0.000042601 -0.000276059 5 7 0.000132141 -0.000002793 -0.001082964 6 1 0.000192255 0.000001413 0.000110562 7 5 -0.000125937 0.000102175 0.000241870 8 1 0.000127188 -0.000077080 0.000072751 9 5 -0.000136334 -0.000092297 0.000242303 10 1 0.000126054 0.000077656 0.000072019 11 5 -0.000000723 -0.000010658 0.000283077 12 1 -0.000157905 -0.000001491 -0.000313222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001082964 RMS 0.000287853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000361480 RMS 0.000164968 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -8.25D-05 DEPred=-6.85D-05 R= 1.20D+00 SS= 1.41D+00 RLast= 6.66D-02 DXNew= 2.4000D+00 1.9968D-01 Trust test= 1.20D+00 RLast= 6.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01394 0.01690 0.02287 0.02287 0.02287 Eigenvalues --- 0.02290 0.02302 0.02328 0.03239 0.15688 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16009 Eigenvalues --- 0.21370 0.22000 0.22040 0.26086 0.26185 Eigenvalues --- 0.26190 0.42216 0.42324 0.46092 0.46449 Eigenvalues --- 0.46461 0.47028 0.47688 0.47688 0.56989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.97062135D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26437 -0.26437 Iteration 1 RMS(Cart)= 0.00532751 RMS(Int)= 0.00003113 Iteration 2 RMS(Cart)= 0.00003247 RMS(Int)= 0.00001843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001843 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91168 -0.00014 0.00056 -0.00006 0.00050 1.91217 R2 2.71449 -0.00019 0.00036 0.00013 0.00049 2.71498 R3 2.71509 -0.00034 -0.00014 -0.00027 -0.00042 2.71468 R4 1.91167 -0.00014 0.00056 -0.00006 0.00050 1.91217 R5 2.71446 -0.00017 0.00037 0.00017 0.00054 2.71500 R6 2.71515 -0.00036 -0.00017 -0.00031 -0.00048 2.71467 R7 1.91174 -0.00017 0.00051 -0.00011 0.00040 1.91214 R8 2.71481 -0.00027 0.00021 -0.00005 0.00017 2.71497 R9 2.71483 -0.00027 0.00020 -0.00004 0.00016 2.71499 R10 2.25562 -0.00012 -0.00029 -0.00042 -0.00071 2.25491 R11 2.25562 -0.00012 -0.00029 -0.00042 -0.00071 2.25492 R12 2.25556 -0.00011 -0.00042 -0.00033 -0.00075 2.25481 A1 2.07132 -0.00023 -0.00093 -0.00118 -0.00212 2.06920 A2 2.06821 0.00006 0.00006 0.00063 0.00067 2.06889 A3 2.14356 0.00017 0.00093 0.00066 0.00154 2.14510 A4 2.07132 -0.00023 -0.00093 -0.00113 -0.00208 2.06924 A5 2.06822 0.00007 0.00005 0.00064 0.00067 2.06889 A6 2.14355 0.00016 0.00094 0.00061 0.00150 2.14505 A7 2.06939 -0.00004 -0.00023 -0.00008 -0.00035 2.06904 A8 2.06937 -0.00004 -0.00024 -0.00006 -0.00033 2.06904 A9 2.14430 0.00008 0.00056 0.00029 0.00080 2.14510 A10 2.04475 -0.00013 -0.00071 -0.00041 -0.00113 2.04362 A11 2.11994 0.00000 0.00011 -0.00028 -0.00017 2.11977 A12 2.11850 0.00013 0.00061 0.00070 0.00131 2.11980 A13 2.04476 -0.00012 -0.00072 -0.00036 -0.00110 2.04365 A14 2.11994 0.00000 0.00013 -0.00030 -0.00017 2.11977 A15 2.11849 0.00013 0.00060 0.00067 0.00127 2.11976 A16 2.04530 -0.00016 -0.00079 -0.00062 -0.00145 2.04385 A17 2.11893 0.00008 0.00041 0.00035 0.00075 2.11968 A18 2.11894 0.00008 0.00039 0.00033 0.00072 2.11965 D1 -3.12608 -0.00028 -0.00086 -0.01318 -0.01402 -3.14010 D2 0.01419 -0.00019 -0.00413 -0.00782 -0.01193 0.00225 D3 0.00058 -0.00005 0.00255 -0.00393 -0.00137 -0.00079 D4 3.14084 0.00004 -0.00072 0.00143 0.00072 3.14157 D5 3.13875 0.00011 -0.00400 0.00659 0.00261 3.14137 D6 0.00341 -0.00005 0.00078 -0.00361 -0.00283 0.00058 D7 0.01207 -0.00011 -0.00740 -0.00263 -0.01002 0.00205 D8 -3.12327 -0.00027 -0.00262 -0.01283 -0.01546 -3.13873 D9 3.12620 0.00028 0.00083 0.01310 0.01390 3.14011 D10 -0.01407 0.00019 0.00409 0.00776 0.01184 -0.00223 D11 -0.00052 0.00005 -0.00255 0.00389 0.00132 0.00080 D12 -3.14080 -0.00004 0.00071 -0.00145 -0.00075 -3.14154 D13 -3.13885 -0.00011 0.00403 -0.00652 -0.00252 -3.14137 D14 -0.00351 0.00005 -0.00075 0.00368 0.00292 -0.00058 D15 -0.01210 0.00011 0.00740 0.00265 0.01004 -0.00206 D16 3.12324 0.00027 0.00261 0.01286 0.01548 3.13872 D17 -3.13851 -0.00001 -0.00179 0.00097 -0.00082 -3.13933 D18 0.00441 -0.00011 0.00147 -0.00439 -0.00291 0.00150 D19 -0.01433 0.00023 0.00268 0.01106 0.01374 -0.00059 D20 3.12859 0.00014 0.00594 0.00570 0.01166 3.14024 D21 3.13848 0.00001 0.00179 -0.00095 0.00084 3.13932 D22 -0.00443 0.00011 -0.00147 0.00438 0.00291 -0.00152 D23 0.01430 -0.00023 -0.00268 -0.01103 -0.01372 0.00058 D24 -3.12861 -0.00014 -0.00594 -0.00570 -0.01166 -3.14026 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.020993 0.001800 NO RMS Displacement 0.005326 0.001200 NO Predicted change in Energy=-1.857679D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.732425 0.081752 -0.192898 2 1 0 1.231116 0.957842 -0.280487 3 7 0 0.732167 -2.369315 -0.191465 4 1 0 1.230670 -3.245613 -0.278029 5 7 0 -1.358041 -1.143300 0.177818 6 1 0 -2.354791 -1.143086 0.352037 7 5 0 -0.681871 0.118584 0.057170 8 1 0 -1.269396 1.152125 0.159395 9 5 0 -0.682146 -2.405484 0.058654 10 1 0 -1.269935 -3.438753 0.162124 11 5 0 1.470551 -1.143938 -0.321414 12 1 0 2.646015 -1.144202 -0.526343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011878 0.000000 3 N 2.451068 3.365539 0.000000 4 H 3.365540 4.203456 1.011878 0.000000 5 N 2.451170 3.365795 2.451215 3.365849 0.000000 6 H 3.365723 4.203893 3.365760 4.203943 1.011861 7 B 1.436707 2.116102 2.872449 3.884327 1.436702 8 H 2.297193 2.546331 4.065698 5.077576 2.297210 9 B 2.872392 3.884270 1.436715 2.116138 1.436713 10 H 4.065642 5.077520 2.297201 2.546382 2.297197 11 B 1.436546 2.115770 1.436540 2.115765 2.872310 12 H 2.296949 2.545775 2.296924 2.545740 4.065502 6 7 8 9 10 6 H 0.000000 7 B 2.115991 0.000000 8 H 2.546211 1.193249 0.000000 9 B 2.116002 2.524069 3.607159 0.000000 10 H 2.546186 3.607143 4.590879 1.193250 0.000000 11 B 3.884170 2.523928 3.606992 2.523897 3.606972 12 H 5.077363 3.606930 4.590620 3.606898 4.590601 11 12 11 B 0.000000 12 H 1.193194 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.050495 -1.414239 0.000603 2 1 0 0.086792 -2.425466 -0.000236 3 7 0 1.199605 0.750774 0.000609 4 1 0 2.057454 1.287422 -0.000227 5 7 0 -1.250053 0.663453 -0.000744 6 1 0 -2.143826 1.137827 0.000788 7 5 0 -1.235257 -0.773173 -0.000066 8 1 0 -2.246684 -1.406305 0.000719 9 5 0 -0.051932 1.456326 -0.000067 10 1 0 -0.094443 2.648818 0.000695 11 5 0 1.287063 -0.683101 -0.000337 12 1 0 2.341011 -1.242475 -0.002664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2286294 5.2284555 2.6142720 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0332097140 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3461674. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.614508625 A.U. after 13 cycles Convg = 0.5553D-08 -V/T = 2.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000047756 0.000229871 0.000118184 2 1 -0.000186626 -0.000271971 0.000000318 3 7 0.000068920 -0.000251493 0.000113911 4 1 -0.000190025 0.000268672 0.000000967 5 7 -0.000149372 0.000008842 -0.000083660 6 1 0.000317326 0.000000210 0.000021995 7 5 0.000234212 -0.000426446 -0.000127562 8 1 -0.000008762 0.000017536 0.000028822 9 5 0.000233360 0.000427759 -0.000126274 10 1 -0.000007171 -0.000020761 0.000027779 11 5 -0.000407472 0.000014682 0.000087664 12 1 0.000047851 0.000003098 -0.000062144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427759 RMS 0.000181556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000336185 RMS 0.000127874 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.92D-05 DEPred=-1.86D-05 R= 1.03D+00 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 2.4000D+00 1.3686D-01 Trust test= 1.03D+00 RLast= 4.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01338 0.01543 0.02287 0.02287 0.02287 Eigenvalues --- 0.02290 0.02307 0.02359 0.03287 0.15654 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.21925 0.22000 0.22552 0.26170 0.26185 Eigenvalues --- 0.26201 0.42293 0.42341 0.46078 0.46450 Eigenvalues --- 0.46462 0.47013 0.47688 0.47691 0.57434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.28781822D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06035 -0.05259 -0.00776 Iteration 1 RMS(Cart)= 0.00068281 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91217 -0.00033 0.00005 -0.00059 -0.00054 1.91163 R2 2.71498 -0.00034 0.00004 -0.00059 -0.00055 2.71443 R3 2.71468 -0.00021 -0.00003 -0.00033 -0.00036 2.71432 R4 1.91217 -0.00033 0.00005 -0.00059 -0.00054 1.91163 R5 2.71500 -0.00032 0.00004 -0.00056 -0.00051 2.71448 R6 2.71467 -0.00019 -0.00003 -0.00030 -0.00033 2.71433 R7 1.91214 -0.00031 0.00004 -0.00055 -0.00051 1.91163 R8 2.71497 -0.00032 0.00002 -0.00058 -0.00057 2.71441 R9 2.71499 -0.00031 0.00002 -0.00055 -0.00053 2.71446 R10 2.25491 0.00002 -0.00005 0.00010 0.00005 2.25497 R11 2.25492 0.00002 -0.00005 0.00011 0.00006 2.25498 R12 2.25481 0.00006 -0.00006 0.00023 0.00017 2.25498 A1 2.06920 0.00002 -0.00016 0.00006 -0.00009 2.06910 A2 2.06889 0.00006 0.00004 0.00031 0.00035 2.06924 A3 2.14510 -0.00008 0.00012 -0.00037 -0.00025 2.14485 A4 2.06924 0.00002 -0.00015 0.00005 -0.00010 2.06914 A5 2.06889 0.00008 0.00004 0.00039 0.00043 2.06932 A6 2.14505 -0.00010 0.00012 -0.00044 -0.00032 2.14473 A7 2.06904 0.00002 -0.00003 0.00014 0.00011 2.06915 A8 2.06904 0.00002 -0.00003 0.00016 0.00013 2.06917 A9 2.14510 -0.00005 0.00006 -0.00030 -0.00024 2.14486 A10 2.04362 0.00008 -0.00009 0.00037 0.00028 2.04389 A11 2.11977 -0.00004 -0.00001 -0.00018 -0.00019 2.11958 A12 2.11980 -0.00004 0.00010 -0.00018 -0.00009 2.11971 A13 2.04365 0.00009 -0.00009 0.00041 0.00032 2.04397 A14 2.11977 -0.00004 -0.00001 -0.00021 -0.00022 2.11955 A15 2.11976 -0.00004 0.00009 -0.00020 -0.00010 2.11966 A16 2.04385 0.00005 -0.00011 0.00033 0.00022 2.04407 A17 2.11968 -0.00003 0.00006 -0.00018 -0.00012 2.11956 A18 2.11965 -0.00002 0.00005 -0.00015 -0.00010 2.11956 D1 -3.14010 -0.00002 -0.00087 -0.00020 -0.00107 -3.14117 D2 0.00225 -0.00004 -0.00084 -0.00171 -0.00255 -0.00030 D3 -0.00079 0.00002 -0.00001 0.00075 0.00074 -0.00005 D4 3.14157 -0.00001 0.00002 -0.00077 -0.00074 3.14082 D5 3.14137 0.00001 0.00004 0.00003 0.00007 3.14144 D6 0.00058 -0.00001 -0.00015 -0.00036 -0.00051 0.00008 D7 0.00205 -0.00003 -0.00082 -0.00091 -0.00173 0.00032 D8 -3.13873 -0.00004 -0.00101 -0.00130 -0.00232 -3.14104 D9 3.14011 0.00002 0.00086 0.00020 0.00106 3.14117 D10 -0.00223 0.00004 0.00083 0.00169 0.00252 0.00029 D11 0.00080 -0.00002 0.00000 -0.00073 -0.00073 0.00007 D12 -3.14154 0.00001 -0.00002 0.00075 0.00073 -3.14081 D13 -3.14137 -0.00001 -0.00003 -0.00003 -0.00007 -3.14143 D14 -0.00058 0.00001 0.00015 0.00036 0.00052 -0.00007 D15 -0.00206 0.00003 0.00082 0.00091 0.00173 -0.00033 D16 3.13872 0.00004 0.00101 0.00130 0.00231 3.14103 D17 -3.13933 -0.00004 -0.00010 -0.00193 -0.00203 -3.14136 D18 0.00150 -0.00002 -0.00013 -0.00042 -0.00055 0.00095 D19 -0.00059 0.00000 0.00091 -0.00056 0.00035 -0.00024 D20 3.14024 0.00002 0.00088 0.00095 0.00183 -3.14111 D21 3.13932 0.00004 0.00010 0.00192 0.00203 3.14135 D22 -0.00152 0.00002 0.00013 0.00044 0.00057 -0.00095 D23 0.00058 0.00000 -0.00091 0.00055 -0.00035 0.00023 D24 -3.14026 -0.00002 -0.00088 -0.00094 -0.00181 3.14111 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-1.220031D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.732462 0.081661 -0.192209 2 1 0 1.230722 0.957633 -0.280123 3 7 0 0.732241 -2.369260 -0.190783 4 1 0 1.230279 -3.245462 -0.277658 5 7 0 -1.358059 -1.143289 0.176566 6 1 0 -2.354376 -1.143070 0.351711 7 5 0 -0.681755 0.118252 0.056671 8 1 0 -1.269056 1.151836 0.160071 9 5 0 -0.682011 -2.405140 0.058156 10 1 0 -1.269591 -3.438447 0.162789 11 5 0 1.470296 -1.143938 -0.321168 12 1 0 2.645615 -1.144165 -0.527461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011591 0.000000 3 N 2.450922 3.365217 0.000000 4 H 3.365245 4.203096 1.011592 0.000000 5 N 2.450873 3.365148 2.450981 3.365256 0.000000 6 H 3.365172 4.202986 3.365270 4.203083 1.011594 7 B 1.436416 2.115551 2.871992 3.883584 1.436401 8 H 2.296835 2.545658 4.065269 5.076861 2.296910 9 B 2.871863 3.883454 1.436443 2.115601 1.436430 10 H 4.065145 5.076736 2.296847 2.545700 2.296904 11 B 1.436357 2.115580 1.436364 2.115634 2.871817 12 H 2.296780 2.545713 2.296783 2.545786 4.065103 6 7 8 9 10 6 H 0.000000 7 B 2.115572 0.000000 8 H 2.545828 1.193277 0.000000 9 B 2.115608 2.523393 3.606534 0.000000 10 H 2.545821 3.606512 4.590285 1.193282 0.000000 11 B 3.883411 2.523333 3.606413 2.523280 3.606379 12 H 5.076697 3.606425 4.590095 3.606397 4.590100 11 12 11 B 0.000000 12 H 1.193286 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813682 -1.157660 0.000120 2 1 0 -1.395412 -1.985251 -0.000143 3 7 0 1.409480 -0.125878 0.000127 4 1 0 2.417069 -0.215786 -0.000140 5 7 0 -0.595750 1.283505 -0.000067 6 1 0 -1.021632 2.201081 0.000115 7 5 0 -1.451130 0.129566 0.000093 8 1 0 -2.639687 0.235594 -0.000533 9 5 0 0.837755 1.191884 0.000087 10 1 0 1.523976 2.168112 -0.000546 11 5 0 0.613313 -1.321395 -0.000064 12 1 0 1.115659 -2.403790 -0.000594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2304170 5.2299939 2.6151028 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0648088160 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=3461674. SCF Done: E(RB3LYP) = -242.614504106 A.U. after 10 cycles Convg = 0.4722D-08 -V/T = 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000048426 0.000094435 -0.000006996 2 1 -0.000035836 -0.000078099 0.000001852 3 7 -0.000044236 -0.000074894 0.000010581 4 1 -0.000039067 0.000076568 0.000002059 5 7 -0.000082947 -0.000040904 -0.000044839 6 1 0.000090419 -0.000013353 0.000002127 7 5 0.000115623 -0.000187371 0.000035088 8 1 -0.000017759 0.000018050 -0.000024187 9 5 0.000085979 0.000222970 0.000039172 10 1 -0.000017772 -0.000014770 -0.000024106 11 5 -0.000123832 -0.000002100 0.000022714 12 1 0.000021001 -0.000000533 -0.000013465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222970 RMS 0.000070683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164684 RMS 0.000044008 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 4.52D-06 DEPred=-1.22D-06 R=-3.70D+00 Trust test=-3.70D+00 RLast= 7.31D-03 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.01345 0.01563 0.02272 0.02287 0.02287 Eigenvalues --- 0.02287 0.02291 0.02535 0.03402 0.15731 Eigenvalues --- 0.15994 0.16000 0.16000 0.16002 0.16070 Eigenvalues --- 0.20620 0.21950 0.22211 0.26081 0.26185 Eigenvalues --- 0.26200 0.41566 0.42378 0.44331 0.46311 Eigenvalues --- 0.46455 0.46989 0.47688 0.47689 0.48836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.94602467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27183 -0.25322 -0.05065 0.03203 Iteration 1 RMS(Cart)= 0.00026578 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91163 -0.00009 -0.00021 -0.00003 -0.00023 1.91140 R2 2.71443 -0.00007 -0.00018 0.00001 -0.00017 2.71426 R3 2.71432 -0.00008 -0.00009 -0.00011 -0.00020 2.71412 R4 1.91163 -0.00009 -0.00021 -0.00003 -0.00023 1.91140 R5 2.71448 -0.00011 -0.00017 -0.00012 -0.00030 2.71418 R6 2.71433 -0.00005 -0.00008 -0.00006 -0.00014 2.71420 R7 1.91163 -0.00009 -0.00019 -0.00004 -0.00024 1.91140 R8 2.71441 -0.00008 -0.00018 -0.00005 -0.00023 2.71418 R9 2.71446 -0.00016 -0.00017 -0.00029 -0.00046 2.71400 R10 2.25497 0.00002 0.00004 0.00008 0.00011 2.25508 R11 2.25498 0.00002 0.00004 0.00006 0.00010 2.25508 R12 2.25498 0.00002 0.00008 0.00004 0.00012 2.25511 A1 2.06910 0.00003 0.00005 0.00011 0.00016 2.06926 A2 2.06924 0.00003 0.00010 0.00006 0.00016 2.06939 A3 2.14485 -0.00006 -0.00015 -0.00017 -0.00032 2.14453 A4 2.06914 0.00001 0.00005 0.00003 0.00008 2.06922 A5 2.06932 0.00000 0.00012 -0.00011 0.00001 2.06932 A6 2.14473 -0.00001 -0.00017 0.00008 -0.00009 2.14464 A7 2.06915 0.00004 0.00005 0.00025 0.00030 2.06945 A8 2.06917 0.00001 0.00006 -0.00003 0.00003 2.06921 A9 2.14486 -0.00005 -0.00012 -0.00022 -0.00033 2.14453 A10 2.04389 0.00006 0.00014 0.00025 0.00039 2.04429 A11 2.11958 -0.00002 -0.00007 -0.00008 -0.00015 2.11943 A12 2.11971 -0.00004 -0.00007 -0.00017 -0.00025 2.11947 A13 2.04397 0.00005 0.00015 0.00010 0.00026 2.04423 A14 2.11955 -0.00002 -0.00008 -0.00007 -0.00015 2.11940 A15 2.11966 -0.00002 -0.00008 -0.00003 -0.00011 2.11955 A16 2.04407 0.00001 0.00013 -0.00005 0.00009 2.04416 A17 2.11956 -0.00001 -0.00007 -0.00001 -0.00008 2.11948 A18 2.11956 0.00000 -0.00006 0.00006 0.00000 2.11955 D1 -3.14117 -0.00001 -0.00045 -0.00013 -0.00058 3.14143 D2 -0.00030 0.00001 -0.00042 0.00057 0.00015 -0.00014 D3 -0.00005 0.00000 -0.00013 0.00008 -0.00006 -0.00011 D4 3.14082 0.00002 -0.00010 0.00078 0.00068 3.14150 D5 3.14144 0.00001 0.00055 -0.00046 0.00009 3.14153 D6 0.00008 0.00000 -0.00028 0.00031 0.00003 0.00010 D7 0.00032 0.00000 0.00024 -0.00067 -0.00044 -0.00012 D8 -3.14104 -0.00001 -0.00060 0.00010 -0.00050 -3.14154 D9 3.14117 0.00001 0.00045 0.00013 0.00058 -3.14144 D10 0.00029 -0.00001 0.00041 -0.00056 -0.00015 0.00014 D11 0.00007 0.00000 0.00014 -0.00010 0.00004 0.00011 D12 -3.14081 -0.00002 0.00010 -0.00079 -0.00069 -3.14150 D13 -3.14143 -0.00001 -0.00055 0.00045 -0.00010 -3.14153 D14 -0.00007 0.00000 0.00029 -0.00032 -0.00003 -0.00010 D15 -0.00033 0.00000 -0.00024 0.00069 0.00045 0.00012 D16 3.14103 0.00001 0.00060 -0.00009 0.00051 3.14154 D17 -3.14136 0.00000 -0.00035 0.00022 -0.00013 -3.14149 D18 0.00095 -0.00002 -0.00038 -0.00048 -0.00086 0.00008 D19 -0.00024 0.00001 0.00003 0.00056 0.00058 0.00035 D20 -3.14111 -0.00001 0.00000 -0.00014 -0.00015 -3.14126 D21 3.14135 0.00000 0.00035 -0.00021 0.00014 3.14149 D22 -0.00095 0.00002 0.00039 0.00048 0.00086 -0.00009 D23 0.00023 -0.00001 -0.00003 -0.00055 -0.00057 -0.00035 D24 3.14111 0.00001 0.00001 0.00014 0.00015 3.14126 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-2.148067D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0116 -DE/DX = -0.0001 ! ! R2 R(1,7) 1.4364 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.4364 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.0116 -DE/DX = -0.0001 ! ! R5 R(3,9) 1.4364 -DE/DX = -0.0001 ! ! R6 R(3,11) 1.4364 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.0116 -DE/DX = -0.0001 ! ! R8 R(5,7) 1.4364 -DE/DX = -0.0001 ! ! R9 R(5,9) 1.4364 -DE/DX = -0.0002 ! ! R10 R(7,8) 1.1933 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1933 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.5508 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.5586 -DE/DX = 0.0 ! ! A3 A(7,1,11) 122.8907 -DE/DX = -0.0001 ! ! A4 A(4,3,9) 118.5531 -DE/DX = 0.0 ! ! A5 A(4,3,11) 118.563 -DE/DX = 0.0 ! ! A6 A(9,3,11) 122.8838 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.5538 -DE/DX = 0.0 ! ! A8 A(6,5,9) 118.5548 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.8914 -DE/DX = 0.0 ! ! A10 A(1,7,5) 117.1065 -DE/DX = 0.0001 ! ! A11 A(1,7,8) 121.4428 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.4507 -DE/DX = 0.0 ! ! A13 A(3,9,5) 117.1111 -DE/DX = 0.0 ! ! A14 A(3,9,10) 121.4413 -DE/DX = 0.0 ! ! A15 A(5,9,10) 121.4475 -DE/DX = 0.0 ! ! A16 A(1,11,3) 117.1165 -DE/DX = 0.0 ! ! A17 A(1,11,12) 121.4419 -DE/DX = 0.0 ! ! A18 A(3,11,12) 121.4416 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 180.0242 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.017 -DE/DX = 0.0 ! ! D3 D(11,1,7,5) -0.0029 -DE/DX = 0.0 ! ! D4 D(11,1,7,8) 179.956 -DE/DX = 0.0 ! ! D5 D(2,1,11,3) 179.9913 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) 0.0044 -DE/DX = 0.0 ! ! D7 D(7,1,11,3) 0.0184 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) -179.9686 -DE/DX = 0.0 ! ! D9 D(4,3,9,5) -180.0242 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) 0.0166 -DE/DX = 0.0 ! ! D11 D(11,3,9,5) 0.004 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) -179.9552 -DE/DX = 0.0 ! ! D13 D(4,3,11,1) -179.9908 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -0.0038 -DE/DX = 0.0 ! ! D15 D(9,3,11,1) -0.019 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) 179.968 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -179.9868 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 0.0544 -DE/DX = 0.0 ! ! D19 D(9,5,7,1) -0.0135 -DE/DX = 0.0 ! ! D20 D(9,5,7,8) -179.9723 -DE/DX = 0.0 ! ! D21 D(6,5,9,3) 179.9862 -DE/DX = 0.0 ! ! D22 D(6,5,9,10) -0.0546 -DE/DX = 0.0 ! ! D23 D(7,5,9,3) 0.013 -DE/DX = 0.0 ! ! D24 D(7,5,9,10) 179.9722 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.732462 0.081661 -0.192209 2 1 0 1.230722 0.957633 -0.280123 3 7 0 0.732241 -2.369260 -0.190783 4 1 0 1.230279 -3.245462 -0.277658 5 7 0 -1.358059 -1.143289 0.176566 6 1 0 -2.354376 -1.143070 0.351711 7 5 0 -0.681755 0.118252 0.056671 8 1 0 -1.269056 1.151836 0.160071 9 5 0 -0.682011 -2.405140 0.058156 10 1 0 -1.269591 -3.438447 0.162789 11 5 0 1.470296 -1.143938 -0.321168 12 1 0 2.645615 -1.144165 -0.527461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011591 0.000000 3 N 2.450922 3.365217 0.000000 4 H 3.365245 4.203096 1.011592 0.000000 5 N 2.450873 3.365148 2.450981 3.365256 0.000000 6 H 3.365172 4.202986 3.365270 4.203083 1.011594 7 B 1.436416 2.115551 2.871992 3.883584 1.436401 8 H 2.296835 2.545658 4.065269 5.076861 2.296910 9 B 2.871863 3.883454 1.436443 2.115601 1.436430 10 H 4.065145 5.076736 2.296847 2.545700 2.296904 11 B 1.436357 2.115580 1.436364 2.115634 2.871817 12 H 2.296780 2.545713 2.296783 2.545786 4.065103 6 7 8 9 10 6 H 0.000000 7 B 2.115572 0.000000 8 H 2.545828 1.193277 0.000000 9 B 2.115608 2.523393 3.606534 0.000000 10 H 2.545821 3.606512 4.590285 1.193282 0.000000 11 B 3.883411 2.523333 3.606413 2.523280 3.606379 12 H 5.076697 3.606425 4.590095 3.606397 4.590100 11 12 11 B 0.000000 12 H 1.193286 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813682 -1.157660 0.000120 2 1 0 -1.395412 -1.985251 -0.000143 3 7 0 1.409480 -0.125878 0.000127 4 1 0 2.417069 -0.215786 -0.000140 5 7 0 -0.595750 1.283505 -0.000067 6 1 0 -1.021632 2.201081 0.000115 7 5 0 -1.451130 0.129566 0.000093 8 1 0 -2.639687 0.235594 -0.000533 9 5 0 0.837755 1.191884 0.000087 10 1 0 1.523976 2.168112 -0.000546 11 5 0 0.613313 -1.321395 -0.000064 12 1 0 1.115659 -2.403790 -0.000594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2304170 5.2299939 2.6151028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31052 -14.31051 -14.31050 -6.75172 -6.75169 Alpha occ. eigenvalues -- -6.75168 -0.89106 -0.83748 -0.83747 -0.55575 Alpha occ. eigenvalues -- -0.52939 -0.52938 -0.43765 -0.43763 -0.43585 Alpha occ. eigenvalues -- -0.38993 -0.36136 -0.32256 -0.32253 -0.27585 Alpha occ. eigenvalues -- -0.27584 Alpha virt. eigenvalues -- 0.02371 0.02373 0.08828 0.11726 0.11726 Alpha virt. eigenvalues -- 0.12295 0.17163 0.19600 0.19601 0.24691 Alpha virt. eigenvalues -- 0.27199 0.27200 0.29292 0.34756 0.34758 Alpha virt. eigenvalues -- 0.42068 0.46642 0.46643 0.48537 0.48540 Alpha virt. eigenvalues -- 0.52245 0.58027 0.58029 0.65471 0.69875 Alpha virt. eigenvalues -- 0.79237 0.79237 0.81066 0.81075 0.88929 Alpha virt. eigenvalues -- 0.91242 0.94015 0.94016 0.94794 0.94795 Alpha virt. eigenvalues -- 1.00281 1.15580 1.15582 1.16847 1.19148 Alpha virt. eigenvalues -- 1.36364 1.36366 1.48377 1.58373 1.58379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.807642 0.325775 -0.046697 0.002141 -0.046713 0.002142 2 H 0.325775 0.406754 0.002142 -0.000074 0.002142 -0.000074 3 N -0.046697 0.002142 6.807644 0.325771 -0.046667 0.002141 4 H 0.002141 -0.000074 0.325771 0.406750 0.002142 -0.000074 5 N -0.046713 0.002142 -0.046667 0.002142 6.807831 0.325759 6 H 0.002142 -0.000074 0.002141 -0.000074 0.325759 0.406780 7 B 0.394734 -0.019292 -0.000153 0.000248 0.394713 -0.019298 8 H -0.044933 -0.002076 0.000055 0.000001 -0.044928 -0.002073 9 B -0.000141 0.000247 0.394724 -0.019289 0.394654 -0.019285 10 H 0.000055 0.000001 -0.044939 -0.002075 -0.044940 -0.002073 11 B 0.394731 -0.019292 0.394735 -0.019291 -0.000150 0.000247 12 H -0.044937 -0.002076 -0.044939 -0.002075 0.000055 0.000001 7 8 9 10 11 12 1 N 0.394734 -0.044933 -0.000141 0.000055 0.394731 -0.044937 2 H -0.019292 -0.002076 0.000247 0.000001 -0.019292 -0.002076 3 N -0.000153 0.000055 0.394724 -0.044939 0.394735 -0.044939 4 H 0.000248 0.000001 -0.019289 -0.002075 -0.019291 -0.002075 5 N 0.394713 -0.044928 0.394654 -0.044940 -0.000150 0.000055 6 H -0.019298 -0.002073 -0.019285 -0.002073 0.000247 0.000001 7 B 3.357171 0.391263 0.000978 0.001620 0.000990 0.001620 8 H 0.391263 0.757037 0.001618 -0.000089 0.001620 -0.000089 9 B 0.000978 0.001618 3.357084 0.391256 0.000986 0.001621 10 H 0.001620 -0.000089 0.391256 0.757068 0.001621 -0.000089 11 B 0.000990 0.001620 0.000986 0.001621 3.357162 0.391274 12 H 0.001620 -0.000089 0.001621 -0.000089 0.391274 0.757075 Mulliken atomic charges: 1 1 N -0.743799 2 H 0.305823 3 N -0.743817 4 H 0.305827 5 N -0.743899 6 H 0.305808 7 B 0.495406 8 H -0.057405 9 B 0.495547 10 H -0.057415 11 B 0.495366 12 H -0.057442 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.437975 3 N -0.437990 5 N -0.438091 7 B 0.438001 9 B 0.438131 11 B 0.437924 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 479.4002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0005 Z= 0.0005 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3074 YY= -33.3089 ZZ= -37.2536 XY= 0.0009 XZ= -0.0011 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3159 YY= 1.3144 ZZ= -2.6302 XY= 0.0009 XZ= -0.0011 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.1389 YYY= 3.8716 ZZZ= 0.0008 XYY= -14.1385 XXY= -3.8688 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0003 YYZ= 0.0029 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.1222 YYYY= -305.1150 ZZZZ= -36.9692 XXXY= 0.0018 XXXZ= -0.0067 YYYX= 0.0029 YYYZ= 0.0044 ZZZX= -0.0005 ZZZY= 0.0012 XXYY= -101.7069 XXZZ= -62.4635 YYZZ= -62.4595 XXYZ= 0.0030 YYXZ= 0.0034 ZZXY= 0.0003 N-N= 1.970648088160D+02 E-N=-9.587576318774D+02 KE= 2.412277177310D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G\B3H6N3\SCAN-USER-1\19-Nov-2012\ 0\\# opt b3lyp/6-31g geom=connectivity\\Borazine OPT ahl10 6-31G\\0,1\ N,0.7324620685,0.0816613917,-0.1922093824\H,1.2307216396,0.9576327453, -0.280123108\N,0.7322408671,-2.3692603421,-0.1907831112\H,1.2302792475 ,-3.2454622362,-0.2776579414\N,-1.3580594582,-1.1432887401,0.176565978 3\H,-2.3543755379,-1.1430700757,0.3517112434\B,-0.6817548741,0.1182524 998,0.0566705177\H,-1.2690559532,1.1518364654,0.1600710187\B,-0.682011 1928,-2.4051397609,0.058156359\H,-1.2695908742,-3.4384472267,0.1627891 165\B,1.4702958168,-1.1439375555,-0.3211684412\H,2.645615021,-1.144164 7852,-0.5274612594\\Version=EM64L-G09RevC.01\State=1-A\HF=-242.6145041 \RMSD=4.722e-09\RMSF=7.068e-05\Dipole=-0.0002278,-0.0000575,-0.0001477 \Quadrupole=0.8894322,0.9786366,-1.8680688,-0.0002952,-0.4988094,-0.00 16269\PG=C01 [X(B3H6N3)]\\@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 59.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 12:41:55 2012.