Entering Link 1 = C:\G09W\l1.exe PID= 3984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Feb-2010 ****************************************** %chk=D:\Yr3InorganicComputational\Project\ross_B3P3H6_opt.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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; --------------- ross_B3P3H6_opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -1.54001 0.05986 -0.00168 H -2.12983 1.08188 -0.00293 B 0.55247 -1.14857 0. H 1.73247 -1.14921 0.00101 B -1.54023 -2.35632 0. H -2.13045 -3.3781 0.00058 P -2.23761 -1.14835 -0.00068 H -3.01679 -1.14722 1.10176 P -0.14519 0.05994 -0.0012 H 0.2455 0.73372 -1.10387 P -0.14507 -2.35632 0. H 0.24435 -3.03149 -1.10227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,7) 1.3951 estimate D2E/DX2 ! ! R3 R(1,9) 1.3948 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,9) 1.3954 estimate D2E/DX2 ! ! R6 R(3,11) 1.3947 estimate D2E/DX2 ! ! R7 R(5,6) 1.18 estimate D2E/DX2 ! ! R8 R(5,7) 1.3948 estimate D2E/DX2 ! ! R9 R(5,11) 1.3952 estimate D2E/DX2 ! ! R10 R(7,8) 1.35 estimate D2E/DX2 ! ! R11 R(9,10) 1.35 estimate D2E/DX2 ! ! R12 R(11,12) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,7) 120.0088 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.9865 estimate D2E/DX2 ! ! A3 A(7,1,9) 120.0047 estimate D2E/DX2 ! ! A4 A(4,3,9) 120.0283 estimate D2E/DX2 ! ! A5 A(4,3,11) 119.9775 estimate D2E/DX2 ! ! A6 A(9,3,11) 119.9942 estimate D2E/DX2 ! ! A7 A(6,5,7) 119.989 estimate D2E/DX2 ! ! A8 A(6,5,11) 120.0125 estimate D2E/DX2 ! ! A9 A(7,5,11) 119.9985 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0 estimate D2E/DX2 ! ! A11 A(1,7,8) 106.7657 estimate D2E/DX2 ! ! A12 A(5,7,8) 106.7916 estimate D2E/DX2 ! ! A13 A(1,9,3) 119.994 estimate D2E/DX2 ! ! A14 A(1,9,10) 106.8067 estimate D2E/DX2 ! ! A15 A(3,9,10) 106.7538 estimate D2E/DX2 ! ! A16 A(3,11,5) 120.0086 estimate D2E/DX2 ! ! A17 A(3,11,12) 106.7869 estimate D2E/DX2 ! ! A18 A(5,11,12) 106.7659 estimate D2E/DX2 ! ! D1 D(2,1,7,5) 179.9624 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -58.5491 estimate D2E/DX2 ! ! D3 D(9,1,7,5) -0.0376 estimate D2E/DX2 ! ! D4 D(9,1,7,8) 121.4509 estimate D2E/DX2 ! ! D5 D(2,1,9,3) -179.9869 estimate D2E/DX2 ! ! D6 D(2,1,9,10) -58.5185 estimate D2E/DX2 ! ! D7 D(7,1,9,3) 0.0131 estimate D2E/DX2 ! ! D8 D(7,1,9,10) 121.4815 estimate D2E/DX2 ! ! D9 D(4,3,9,1) -179.9659 estimate D2E/DX2 ! ! D10 D(4,3,9,10) 58.5397 estimate D2E/DX2 ! ! D11 D(11,3,9,1) 0.0341 estimate D2E/DX2 ! ! D12 D(11,3,9,10) -121.4603 estimate D2E/DX2 ! ! D13 D(4,3,11,5) 179.9432 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -58.5787 estimate D2E/DX2 ! ! D15 D(9,3,11,5) -0.0568 estimate D2E/DX2 ! ! D16 D(9,3,11,12) 121.4213 estimate D2E/DX2 ! ! D17 D(6,5,7,1) -179.9851 estimate D2E/DX2 ! ! D18 D(6,5,7,8) 58.5391 estimate D2E/DX2 ! ! D19 D(11,5,7,1) 0.0149 estimate D2E/DX2 ! ! D20 D(11,5,7,8) -121.4609 estimate D2E/DX2 ! ! D21 D(6,5,11,3) -179.9677 estimate D2E/DX2 ! ! D22 D(6,5,11,12) 58.5439 estimate D2E/DX2 ! ! D23 D(7,5,11,3) 0.0323 estimate D2E/DX2 ! ! D24 D(7,5,11,12) -121.4561 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 5 0 -1.540011 0.059860 -0.001678 2 1 0 -2.129827 1.081875 -0.002926 3 5 0 0.552468 -1.148571 0.000000 4 1 0 1.732467 -1.149212 0.001014 5 5 0 -1.540230 -2.356322 0.000000 6 1 0 -2.130454 -3.378102 0.000577 7 15 0 -2.237612 -1.148346 -0.000682 8 1 0 -3.016787 -1.147223 1.101763 9 15 0 -0.145186 0.059938 -0.001199 10 1 0 0.245498 0.733721 -1.103870 11 15 0 -0.145070 -2.356322 0.000000 12 1 0 0.244354 -3.031488 -1.102270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416356 3.488496 0.000000 4 H 3.488693 4.460391 1.180000 0.000000 5 B 2.416183 3.488386 2.416205 3.488218 0.000000 6 H 3.488297 4.459979 3.488392 4.459833 1.180000 7 P 1.395138 2.232825 2.790080 3.970080 1.394829 8 H 2.203520 2.641196 3.735434 4.875148 2.203638 9 P 1.394825 2.232299 1.395427 2.233300 2.790065 10 H 2.203851 2.641110 2.203583 2.641454 3.735735 11 P 2.789946 3.969946 1.394712 2.232098 1.395160 12 H 3.735197 4.874941 2.203477 2.640962 2.203540 6 7 8 9 10 6 H 0.000000 7 P 2.232330 0.000000 8 H 2.641026 1.350000 0.000000 9 P 3.970065 2.416236 3.304521 0.000000 10 H 4.875658 3.305304 4.364089 1.350000 0.000000 11 P 2.232887 2.416183 3.304930 2.416260 3.304457 12 H 2.641236 3.304524 4.363858 3.304696 3.765209 11 12 11 P 0.000000 12 H 1.350000 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 0.697488 1.207828 0.029872 2 1 0 1.286412 2.229588 0.069570 3 5 0 -1.390867 0.000306 -0.109571 4 1 0 -2.568213 0.000178 -0.188655 5 5 0 0.696675 -1.208354 0.029562 6 1 0 1.285160 -2.230391 0.068609 7 15 0 1.393055 -0.000681 0.075709 8 1 0 2.243463 -0.000547 -0.972769 9 15 0 -0.694249 1.208512 -0.062892 10 1 0 -1.156714 1.883114 1.011138 11 15 0 -0.695428 -1.207748 -0.062745 12 1 0 -1.157247 -1.882095 1.011721 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5287907 3.5245290 1.8074156 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.8871433362 Hartrees. Warning! P atom 7 may be hypervalent but has no d functions. Warning! P atom 9 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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) (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=5774858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1095.43900854 A.U. after 15 cycles Convg = 0.7785D-08 -V/T = 1.9955 ********************************************************************** 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) (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 -- -76.47542 -76.47517 -76.46964 -6.65435 -6.63671 Alpha occ. eigenvalues -- -6.63630 -6.50669 -6.50665 -6.50043 -4.66734 Alpha occ. eigenvalues -- -4.66731 -4.66634 -4.66631 -4.66108 -4.66023 Alpha occ. eigenvalues -- -4.66009 -4.66008 -4.65382 -0.87468 -0.71710 Alpha occ. eigenvalues -- -0.71596 -0.53390 -0.52784 -0.52197 -0.46212 Alpha occ. eigenvalues -- -0.41069 -0.40500 -0.39863 -0.36385 -0.33752 Alpha occ. eigenvalues -- -0.29092 -0.25124 -0.22756 Alpha virt. eigenvalues -- -0.06597 -0.04944 -0.00005 0.11894 0.13484 Alpha virt. eigenvalues -- 0.16766 0.16855 0.17176 0.20503 0.23165 Alpha virt. eigenvalues -- 0.23738 0.25959 0.27483 0.27866 0.28065 Alpha virt. eigenvalues -- 0.35017 0.37697 0.40295 0.40541 0.42143 Alpha virt. eigenvalues -- 0.45553 0.47900 0.50378 0.50956 0.53512 Alpha virt. eigenvalues -- 0.54670 0.55870 0.59255 0.64203 0.64506 Alpha virt. eigenvalues -- 0.74919 0.75535 0.88862 0.90594 0.93994 Alpha virt. eigenvalues -- 1.01704 1.02689 1.03633 1.12576 1.19695 Alpha virt. eigenvalues -- 1.21122 1.21193 1.22784 1.22907 1.46944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 5.879607 0.349586 -0.031193 0.016789 -0.052189 0.016866 2 H 0.349586 0.512175 0.017572 -0.000006 0.016837 -0.000008 3 B -0.031193 0.017572 6.008392 0.346952 -0.031287 0.017552 4 H 0.016789 -0.000006 0.346952 0.507381 0.016826 -0.000006 5 B -0.052189 0.016837 -0.031287 0.016826 5.879369 0.349617 6 H 0.016866 -0.000008 0.017552 -0.000006 0.349617 0.512210 7 P 0.129148 -0.017158 -0.186486 -0.001516 0.129624 -0.017356 8 H -0.124461 -0.008871 -0.010665 0.000010 -0.124447 -0.008865 9 P 0.120474 -0.022141 0.009463 -0.016767 -0.218935 -0.001954 10 H -0.131174 -0.007810 -0.108612 -0.009932 -0.007142 0.000008 11 P -0.218860 -0.001950 0.009823 -0.017030 0.120302 -0.021962 12 H -0.007156 0.000008 -0.108719 -0.009934 -0.131275 -0.007826 7 8 9 10 11 12 1 B 0.129148 -0.124461 0.120474 -0.131174 -0.218860 -0.007156 2 H -0.017158 -0.008871 -0.022141 -0.007810 -0.001950 0.000008 3 B -0.186486 -0.010665 0.009463 -0.108612 0.009823 -0.108719 4 H -0.001516 0.000010 -0.016767 -0.009932 -0.017030 -0.009934 5 B 0.129624 -0.124447 -0.218935 -0.007142 0.120302 -0.131275 6 H -0.017356 -0.008865 -0.001954 0.000008 -0.021962 -0.007826 7 P 14.093103 0.365311 -0.145570 0.025332 -0.145800 0.025386 8 H 0.365311 0.835557 0.026698 -0.000231 0.026696 -0.000232 9 P -0.145570 0.026698 14.173578 0.378768 -0.068624 0.013257 10 H 0.025332 -0.000231 0.378768 0.815599 0.013271 0.000084 11 P -0.145800 0.026696 -0.068624 0.013271 14.173452 0.378794 12 H 0.025386 -0.000232 0.013257 0.000084 0.378794 0.815778 Mulliken atomic charges: 1 1 B -0.947436 2 H 0.161768 3 B -0.932790 4 H 0.167235 5 B -0.947301 6 H 0.161724 7 P 0.745981 8 H 0.023501 9 P 0.751754 10 H 0.031840 11 P 0.751889 12 H 0.031835 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.785667 3 B -0.765555 5 B -0.785577 7 P 0.769481 9 P 0.783594 11 P 0.783724 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 681.3153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5071 Y= 0.0002 Z= 0.2649 Tot= 0.5721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.7226 YY= -59.5908 ZZ= -56.1553 XY= -0.0007 XZ= -1.2755 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5664 YY= -1.4346 ZZ= 2.0009 XY= -0.0007 XZ= -1.2755 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1877 YYY= 0.0104 ZZZ= 0.7541 XYY= -5.1194 XXY= -0.0052 XXZ= -0.7562 XZZ= -0.7229 YZZ= -0.0009 YYZ= 1.9199 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -481.9572 YYYY= -484.8681 ZZZZ= -91.2470 XXXY= 0.0007 XXXZ= -1.6292 YYYX= -0.0055 YYYZ= 0.0021 ZZZX= -3.2251 ZZZY= -0.0018 XXYY= -161.7912 XXZZ= -95.2559 YYZZ= -95.6663 XXYZ= -0.0002 YYXZ= -2.2465 ZZXY= -0.0016 N-N= 4.598871433362D+02 E-N=-3.526234982791D+03 KE= 1.100373067535D+03 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 5 -0.270139683 0.469070976 0.000115036 2 1 -0.001396875 0.002194679 -0.004407603 3 5 0.545417735 0.001475691 0.019655258 4 1 0.002051768 0.000059322 -0.015028697 5 5 -0.269058118 -0.469686668 0.000949417 6 1 -0.001349303 -0.002230049 -0.004381320 7 15 -0.558627115 0.000729858 0.046140025 8 1 -0.061850677 0.000006932 0.014887372 9 15 0.271590295 0.493790068 -0.014691387 10 1 0.036819112 0.049649781 -0.014424424 11 15 0.269695210 -0.495373506 -0.014419115 12 1 0.036847653 -0.049687083 -0.014394562 ------------------------------------------------------------------- Cartesian Forces: Max 0.558627115 RMS 0.226482801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.587880450 RMS 0.195791096 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. Eigenvalues --- 0.07048 0.07050 0.07051 0.07051 0.07052 Eigenvalues --- 0.07053 0.08298 0.08300 0.08514 0.13078 Eigenvalues --- 0.13621 0.13622 0.16000 0.16000 0.16000 Eigenvalues --- 0.22692 0.22693 0.22697 0.25638 0.25638 Eigenvalues --- 0.25638 0.26185 0.26185 0.26185 1.09010 Eigenvalues --- 1.09074 1.25192 1.25349 1.25397 1.25511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.49173784D-01 EMin= 7.04841916D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.06083595 RMS(Int)= 0.00024381 Iteration 2 RMS(Cart)= 0.00024695 RMS(Int)= 0.00000907 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00260 0.00000 0.00097 0.00097 2.23085 R2 2.63643 0.58440 0.00000 0.12009 0.12009 2.75652 R3 2.63584 0.58163 0.00000 0.11943 0.11943 2.75526 R4 2.22988 0.00204 0.00000 0.00076 0.00076 2.23064 R5 2.63697 0.58605 0.00000 0.12056 0.12056 2.75754 R6 2.63562 0.58788 0.00000 0.12069 0.12070 2.75632 R7 2.22988 0.00260 0.00000 0.00097 0.00097 2.23085 R8 2.63584 0.58514 0.00000 0.12014 0.12014 2.75598 R9 2.63647 0.58079 0.00000 0.11938 0.11938 2.75585 R10 2.55113 0.04785 0.00000 0.01796 0.01796 2.56909 R11 2.55113 0.04721 0.00000 0.01772 0.01772 2.56885 R12 2.55113 0.04723 0.00000 0.01773 0.01773 2.56886 A1 2.09455 -0.01168 0.00000 -0.00443 -0.00442 2.09012 A2 2.09416 -0.01143 0.00000 -0.00433 -0.00432 2.08984 A3 2.09448 0.02310 0.00000 0.00875 0.00874 2.10322 A4 2.09489 -0.01357 0.00000 -0.00521 -0.00521 2.08968 A5 2.09400 -0.01342 0.00000 -0.00515 -0.00515 2.08885 A6 2.09429 0.02700 0.00000 0.01037 0.01036 2.10466 A7 2.09420 -0.01158 0.00000 -0.00440 -0.00440 2.08980 A8 2.09461 -0.01146 0.00000 -0.00435 -0.00435 2.09026 A9 2.09437 0.02305 0.00000 0.00876 0.00875 2.10312 A10 2.09440 -0.02083 0.00000 -0.00800 -0.00800 2.08639 A11 1.86341 0.02099 0.00000 0.00885 0.00886 1.87227 A12 1.86386 0.02097 0.00000 0.00884 0.00885 1.87271 A13 2.09429 -0.02608 0.00000 -0.00992 -0.00992 2.08437 A14 1.86413 0.03032 0.00000 0.01262 0.01264 1.87677 A15 1.86321 0.01124 0.00000 0.00469 0.00471 1.86791 A16 2.09455 -0.02625 0.00000 -0.00996 -0.00995 2.08459 A17 1.86378 0.01125 0.00000 0.00468 0.00470 1.86848 A18 1.86342 0.03042 0.00000 0.01265 0.01267 1.87609 D1 3.14094 -0.00831 0.00000 -0.00360 -0.00358 3.13735 D2 -1.02187 0.02345 0.00000 0.01034 0.01034 -1.01153 D3 -0.00066 -0.00808 0.00000 -0.00350 -0.00350 -0.00415 D4 2.11972 0.02368 0.00000 0.01043 0.01043 2.13015 D5 -3.14136 0.00039 0.00000 0.00017 0.00018 -3.14118 D6 -1.02134 0.02328 0.00000 0.01037 0.01036 -1.01098 D7 0.00023 0.00016 0.00000 0.00008 0.00010 0.00033 D8 2.12025 0.02305 0.00000 0.01027 0.01027 2.13052 D9 -3.14100 0.00891 0.00000 0.00384 0.00384 -3.13716 D10 1.02171 -0.02338 0.00000 -0.01026 -0.01026 1.01145 D11 0.00060 0.00779 0.00000 0.00336 0.00337 0.00396 D12 -2.11988 -0.02451 0.00000 -0.01074 -0.01073 -2.13062 D13 3.14060 -0.00890 0.00000 -0.00384 -0.00384 3.13676 D14 -1.02239 0.02342 0.00000 0.01028 0.01028 -1.01211 D15 -0.00099 -0.00778 0.00000 -0.00336 -0.00336 -0.00436 D16 2.11920 0.02454 0.00000 0.01076 0.01075 2.12995 D17 -3.14133 0.00830 0.00000 0.00359 0.00358 -3.13776 D18 1.02170 -0.02347 0.00000 -0.01035 -0.01035 1.01135 D19 0.00026 0.00808 0.00000 0.00350 0.00349 0.00375 D20 -2.11989 -0.02369 0.00000 -0.01044 -0.01044 -2.13033 D21 -3.14103 -0.00039 0.00000 -0.00016 -0.00018 -3.14121 D22 1.02178 -0.02327 0.00000 -0.01036 -0.01036 1.01143 D23 0.00056 -0.00017 0.00000 -0.00008 -0.00010 0.00047 D24 -2.11981 -0.02305 0.00000 -0.01027 -0.01027 -2.13008 Item Value Threshold Converged? Maximum Force 0.587880 0.000450 NO RMS Force 0.195791 0.000300 NO Maximum Displacement 0.145430 0.001800 NO RMS Displacement 0.060868 0.001200 NO Predicted change in Energy=-3.750732D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.569816 0.111980 0.003453 2 1 0 -2.160312 1.134196 0.005279 3 5 0 0.611128 -1.148571 -0.011029 4 1 0 1.791521 -1.149179 -0.015995 5 5 0 -1.570055 -2.408436 0.005196 6 1 0 -2.160954 -3.430415 0.008849 7 15 0 -2.304207 -1.148317 0.012876 8 1 0 -3.093745 -1.147190 1.119620 9 15 0 -0.111858 0.118956 -0.008314 10 1 0 0.285439 0.806098 -1.111901 11 15 0 -0.111790 -2.415391 -0.007067 12 1 0 0.284260 -3.103923 -1.110238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180515 0.000000 3 B 2.519071 3.590567 0.000000 4 H 3.590193 4.564125 1.180403 0.000000 5 B 2.520416 3.591469 2.518945 3.589759 0.000000 6 H 3.591383 4.564613 3.590494 4.563629 1.180515 7 P 1.458686 2.287057 2.915433 4.095830 1.458403 8 H 2.270175 2.705139 3.873558 5.015521 2.270312 9 P 1.458023 2.286277 1.459226 2.287154 2.917916 10 H 2.273277 2.708770 2.266875 2.700444 3.876079 11 P 2.917799 4.098312 1.458581 2.286037 1.458333 12 H 3.875556 5.018164 2.266827 2.700042 2.272967 6 7 8 9 10 6 H 0.000000 7 P 2.286594 0.000000 8 H 2.705000 1.359505 0.000000 9 P 4.098430 2.532356 3.430308 0.000000 10 H 5.018861 3.433821 4.495987 1.359379 0.000000 11 P 2.286832 2.532305 3.430716 2.534348 3.428767 12 H 2.708879 3.433066 4.495775 3.429008 3.910021 11 12 11 P 0.000000 12 H 1.359382 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -0.726279 -1.260577 0.030520 2 1 0 -1.314972 -2.283055 0.070442 3 5 0 1.449586 0.000936 -0.110597 4 1 0 2.627300 0.002066 -0.190216 5 5 0 -0.727666 1.259839 0.030193 6 1 0 -1.317723 2.281557 0.069450 7 15 0 -1.459969 -0.000603 0.074436 8 1 0 -2.326774 -0.001503 -0.972896 9 15 0 0.728779 -1.266911 -0.062205 10 1 0 1.204403 -1.954452 1.009700 11 15 0 0.727727 1.267436 -0.062054 12 1 0 1.201519 1.955568 1.010287 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2379286 3.2369744 1.6556822 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.2849437664 Hartrees. Warning! P atom 7 may be hypervalent but has no d functions. Warning! P atom 9 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5774858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1095.81085044 A.U. after 17 cycles Convg = 0.1263D-08 -V/T = 1.9975 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 5 -0.197575145 0.342649387 0.001204497 2 1 -0.002055608 0.003312906 -0.003689543 3 5 0.396459280 0.001010910 0.008620210 4 1 0.003528547 0.000050623 -0.013938560 5 5 -0.196834332 -0.343063746 0.001812185 6 1 -0.002012704 -0.003343250 -0.003667723 7 15 -0.409029744 0.000529864 0.042534816 8 1 -0.051966466 0.000001990 0.010395560 9 15 0.199510588 0.363548151 -0.012083211 10 1 0.030893119 0.041894239 -0.009669012 11 15 0.198156065 -0.364673662 -0.011880116 12 1 0.030926401 -0.041917414 -0.009639103 ------------------------------------------------------------------- Cartesian Forces: Max 0.409029744 RMS 0.166036282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.434866642 RMS 0.145056249 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= -3.72D-01 DEPred=-3.75D-01 R= 9.91D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.91D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10330618 RMS(Int)= 0.01330308 Iteration 2 RMS(Cart)= 0.01877647 RMS(Int)= 0.00005393 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00005235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23085 0.00389 0.00195 0.00000 0.00195 2.23280 R2 2.75652 0.43250 0.24018 0.00000 0.24017 2.99669 R3 2.75526 0.43031 0.23885 0.00000 0.23885 2.99412 R4 2.23064 0.00359 0.00152 0.00000 0.00152 2.23216 R5 2.75754 0.43359 0.24113 0.00000 0.24113 2.99867 R6 2.75632 0.43487 0.24139 0.00000 0.24140 2.99772 R7 2.23085 0.00389 0.00195 0.00000 0.00195 2.23280 R8 2.75598 0.43302 0.24028 0.00000 0.24027 2.99625 R9 2.75585 0.42973 0.23876 0.00000 0.23876 2.99461 R10 2.56909 0.03864 0.03592 0.00000 0.03592 2.60502 R11 2.56885 0.03805 0.03545 0.00000 0.03545 2.60430 R12 2.56886 0.03806 0.03546 0.00000 0.03546 2.60432 A1 2.09012 -0.00905 -0.00885 0.00000 -0.00883 2.08130 A2 2.08984 -0.00885 -0.00864 0.00000 -0.00862 2.08122 A3 2.10322 0.01790 0.01749 0.00000 0.01745 2.12067 A4 2.08968 -0.01112 -0.01043 0.00000 -0.01042 2.07926 A5 2.08885 -0.01099 -0.01030 0.00000 -0.01029 2.07856 A6 2.10466 0.02211 0.02073 0.00000 0.02071 2.12537 A7 2.08980 -0.00898 -0.00880 0.00000 -0.00878 2.08102 A8 2.09026 -0.00889 -0.00870 0.00000 -0.00868 2.08158 A9 2.10312 0.01787 0.01750 0.00000 0.01746 2.12058 A10 2.08639 -0.01594 -0.01601 0.00000 -0.01605 2.07034 A11 1.87227 0.01721 0.01772 0.00000 0.01776 1.89004 A12 1.87271 0.01718 0.01770 0.00000 0.01775 1.89046 A13 2.08437 -0.02093 -0.01984 0.00000 -0.01980 2.06458 A14 1.87677 0.02483 0.02528 0.00000 0.02541 1.90218 A15 1.86791 0.00961 0.00941 0.00000 0.00951 1.87742 A16 2.08459 -0.02105 -0.01990 0.00000 -0.01986 2.06474 A17 1.86848 0.00960 0.00940 0.00000 0.00950 1.87798 A18 1.87609 0.02491 0.02534 0.00000 0.02547 1.90156 D1 3.13735 -0.00616 -0.00717 0.00000 -0.00709 3.13026 D2 -1.01153 0.02055 0.02069 0.00000 0.02069 -0.99085 D3 -0.00415 -0.00583 -0.00699 0.00000 -0.00694 -0.01109 D4 2.13015 0.02088 0.02086 0.00000 0.02084 2.15099 D5 -3.14118 0.00114 0.00037 0.00000 0.00047 -3.14071 D6 -1.01098 0.02044 0.02072 0.00000 0.02070 -0.99029 D7 0.00033 0.00081 0.00019 0.00000 0.00032 0.00064 D8 2.13052 0.02011 0.02054 0.00000 0.02054 2.15107 D9 -3.13716 0.00670 0.00768 0.00000 0.00766 -3.12949 D10 1.01145 -0.02016 -0.02052 0.00000 -0.02051 0.99094 D11 0.00396 0.00442 0.00673 0.00000 0.00677 0.01073 D12 -2.13062 -0.02244 -0.02147 0.00000 -0.02141 -2.15202 D13 3.13676 -0.00669 -0.00767 0.00000 -0.00766 3.12911 D14 -1.01211 0.02019 0.02056 0.00000 0.02054 -0.99157 D15 -0.00436 -0.00441 -0.00673 0.00000 -0.00676 -0.01112 D16 2.12995 0.02247 0.02150 0.00000 0.02144 2.15139 D17 -3.13776 0.00615 0.00715 0.00000 0.00708 -3.13067 D18 1.01135 -0.02057 -0.02071 0.00000 -0.02071 0.99064 D19 0.00375 0.00582 0.00698 0.00000 0.00694 0.01069 D20 -2.13033 -0.02090 -0.02087 0.00000 -0.02085 -2.15118 D21 -3.14121 -0.00114 -0.00036 0.00000 -0.00046 3.14151 D22 1.01143 -0.02042 -0.02071 0.00000 -0.02069 0.99074 D23 0.00047 -0.00082 -0.00019 0.00000 -0.00032 0.00015 D24 -2.13008 -0.02010 -0.02054 0.00000 -0.02054 -2.15062 Item Value Threshold Converged? Maximum Force 0.434867 0.000450 NO RMS Force 0.145056 0.000300 NO Maximum Displacement 0.294354 0.001800 NO RMS Displacement 0.121910 0.001200 NO Predicted change in Energy=-4.153083D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.628901 0.215368 0.014085 2 1 0 -2.220711 1.237990 0.021384 3 5 0 0.726732 -1.148573 -0.034023 4 1 0 1.907838 -1.149113 -0.049557 5 5 0 -1.629177 -2.511812 0.015955 6 1 0 -2.221380 -3.534192 0.025088 7 15 0 -2.437880 -1.148255 0.041926 8 1 0 -3.249511 -1.147122 1.156179 9 15 0 -0.045091 0.237864 -0.023621 10 1 0 0.367029 0.951686 -1.128101 11 15 0 -0.045120 -2.534405 -0.022275 12 1 0 0.365782 -3.249630 -1.126312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.181545 0.000000 3 B 2.722435 3.792911 0.000000 4 H 3.791356 4.769509 1.181209 0.000000 5 B 2.727181 3.796176 2.722356 3.791005 0.000000 6 H 3.796097 4.772183 3.792892 4.769132 1.181545 7 P 1.585778 2.396195 3.165523 4.346682 1.585548 8 H 2.405646 2.834598 4.150553 5.296419 2.405821 9 P 1.584418 2.394912 1.586829 2.395477 3.173580 10 H 2.414641 2.845995 2.395304 2.819700 4.158067 11 P 3.173474 4.355005 1.586323 2.394541 1.584679 12 H 4.157581 5.305270 2.395375 2.819488 2.414334 6 7 8 9 10 6 H 0.000000 7 P 2.395798 0.000000 8 H 2.834524 1.378515 0.000000 9 P 4.355113 2.766056 3.684891 0.000000 10 H 5.305922 3.694081 4.764692 1.378137 0.000000 11 P 2.395396 2.766014 3.685299 2.772269 3.680428 12 H 2.846068 3.693384 4.764520 3.680674 4.201316 11 12 11 P 0.000000 12 H 1.378146 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -0.750366 -1.383607 0.032112 2 1 0 -1.314045 -2.421221 0.073011 3 5 0 1.565060 0.040947 -0.113154 4 1 0 2.743024 0.072095 -0.194919 5 5 0 -0.821530 1.342645 0.031749 6 1 0 -1.438792 2.349332 0.071959 7 15 0 -1.593987 -0.041435 0.071711 8 1 0 -2.494286 -0.065362 -0.971934 9 15 0 0.831221 -1.365025 -0.060724 10 1 0 1.351239 -2.066173 1.005688 11 15 0 0.759177 1.406308 -0.060562 12 1 0 1.240880 2.133694 1.006283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7586296 2.7497253 1.4035270 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.4077099711 Hartrees. Warning! P atom 7 may be hypervalent but has no d functions. Warning! P atom 9 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5774858. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.28017653 A.U. after 15 cycles Convg = 0.6357D-08 -V/T = 2.0003 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 5 -0.098504716 0.170851122 0.001456142 2 1 -0.002557477 0.004136898 -0.002479451 3 5 0.195457120 0.000425191 -0.003785272 4 1 0.004862843 0.000041686 -0.011556055 5 5 -0.098203594 -0.171070741 0.001784175 6 1 -0.002520016 -0.004162865 -0.002469114 7 15 -0.200402549 0.000279034 0.031768673 8 1 -0.034670888 -0.000003131 0.003660569 9 15 0.097870554 0.181117159 -0.006510925 10 1 0.020730723 0.028009664 -0.002740420 11 15 0.097133020 -0.181627503 -0.006412224 12 1 0.020804979 -0.027996515 -0.002716098 ------------------------------------------------------------------- Cartesian Forces: Max 0.200402549 RMS 0.082657807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.221944074 RMS 0.074258088 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 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68179. Iteration 1 RMS(Cart)= 0.11207735 RMS(Int)= 0.06774593 Iteration 2 RMS(Cart)= 0.09379978 RMS(Int)= 0.00124879 Iteration 3 RMS(Cart)= 0.00168920 RMS(Int)= 0.00014614 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23280 0.00485 0.00327 0.00000 0.00327 2.23607 R2 2.99669 0.22062 0.40391 0.00000 0.40390 3.40058 R3 2.99412 0.21905 0.40170 0.00000 0.40170 3.39581 R4 2.23216 0.00501 0.00256 0.00000 0.00256 2.23472 R5 2.99867 0.22135 0.40554 0.00000 0.40555 3.40423 R6 2.99772 0.22194 0.40598 0.00000 0.40600 3.40372 R7 2.23280 0.00485 0.00327 0.00000 0.00327 2.23607 R8 2.99625 0.22087 0.40408 0.00000 0.40407 3.40032 R9 2.99461 0.21878 0.40154 0.00000 0.40155 3.39616 R10 2.60502 0.02337 0.06042 0.00000 0.06042 2.66543 R11 2.60430 0.02290 0.05962 0.00000 0.05962 2.66392 R12 2.60432 0.02291 0.05963 0.00000 0.05963 2.66395 A1 2.08130 -0.00463 -0.01484 0.00000 -0.01479 2.06651 A2 2.08122 -0.00445 -0.01450 0.00000 -0.01444 2.06678 A3 2.12067 0.00907 0.02934 0.00000 0.02923 2.14990 A4 2.07926 -0.00653 -0.01752 0.00000 -0.01749 2.06177 A5 2.07856 -0.00642 -0.01731 0.00000 -0.01729 2.06127 A6 2.12537 0.01295 0.03483 0.00000 0.03478 2.16014 A7 2.08102 -0.00455 -0.01477 0.00000 -0.01471 2.06631 A8 2.08158 -0.00447 -0.01460 0.00000 -0.01455 2.06704 A9 2.12058 0.00901 0.02937 0.00000 0.02926 2.14984 A10 2.07034 -0.00750 -0.02699 0.00000 -0.02712 2.04322 A11 1.89004 0.01059 0.02988 0.00000 0.02996 1.91999 A12 1.89046 0.01058 0.02985 0.00000 0.02993 1.92039 A13 2.06458 -0.01178 -0.03329 0.00000 -0.03319 2.03138 A14 1.90218 0.01550 0.04274 0.00000 0.04309 1.94527 A15 1.87742 0.00615 0.01600 0.00000 0.01624 1.89366 A16 2.06474 -0.01178 -0.03340 0.00000 -0.03328 2.03145 A17 1.87798 0.00607 0.01598 0.00000 0.01622 1.89420 A18 1.90156 0.01559 0.04284 0.00000 0.04318 1.94474 D1 3.13026 -0.00300 -0.01193 0.00000 -0.01171 3.11855 D2 -0.99085 0.01509 0.03479 0.00000 0.03481 -0.95604 D3 -0.01109 -0.00256 -0.01168 0.00000 -0.01153 -0.02262 D4 2.15099 0.01553 0.03504 0.00000 0.03499 2.18597 D5 -3.14071 0.00205 0.00079 0.00000 0.00108 -3.13964 D6 -0.99029 0.01494 0.03480 0.00000 0.03476 -0.95553 D7 0.00064 0.00160 0.00053 0.00000 0.00090 0.00154 D8 2.15107 0.01449 0.03455 0.00000 0.03458 2.18565 D9 -3.12949 0.00321 0.01289 0.00000 0.01284 -3.11665 D10 0.99094 -0.01438 -0.03449 0.00000 -0.03445 0.95649 D11 0.01073 -0.00042 0.01138 0.00000 0.01148 0.02221 D12 -2.15202 -0.01800 -0.03600 0.00000 -0.03581 -2.18783 D13 3.12911 -0.00320 -0.01288 0.00000 -0.01283 3.11628 D14 -0.99157 0.01443 0.03455 0.00000 0.03450 -0.95707 D15 -0.01112 0.00042 -0.01137 0.00000 -0.01147 -0.02259 D16 2.15139 0.01805 0.03606 0.00000 0.03586 2.18726 D17 -3.13067 0.00300 0.01191 0.00000 0.01169 -3.11899 D18 0.99064 -0.01509 -0.03482 0.00000 -0.03484 0.95580 D19 0.01069 0.00255 0.01167 0.00000 0.01152 0.02221 D20 -2.15118 -0.01554 -0.03507 0.00000 -0.03501 -2.18620 D21 3.14151 -0.00206 -0.00078 0.00000 -0.00107 3.14044 D22 0.99074 -0.01492 -0.03479 0.00000 -0.03474 0.95600 D23 0.00015 -0.00161 -0.00053 0.00000 -0.00090 -0.00075 D24 -2.15062 -0.01447 -0.03455 0.00000 -0.03457 -2.18520 Item Value Threshold Converged? Maximum Force 0.221944 0.000450 NO RMS Force 0.074258 0.000300 NO Maximum Displacement 0.504124 0.001800 NO RMS Displacement 0.205425 0.001200 NO Predicted change in Energy=-1.105241D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.726620 0.386629 0.032889 2 1 0 -2.320570 1.409932 0.047699 3 5 0 0.916010 -1.148578 -0.075127 4 1 0 2.098200 -1.149003 -0.104927 5 5 0 -1.726954 -2.683040 0.034964 6 1 0 -2.321265 -3.706104 0.051618 7 15 0 -2.664007 -1.148143 0.096299 8 1 0 -3.516282 -1.147004 1.220175 9 15 0 0.067535 0.440370 -0.052450 10 1 0 0.508788 1.198826 -1.155741 11 15 0 0.067345 -2.737098 -0.050936 12 1 0 0.507431 -3.496979 -1.153735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.183277 0.000000 3 B 3.058108 4.127531 0.000000 4 H 4.123882 5.108519 1.182565 0.000000 5 B 3.069670 4.135814 3.058096 4.123668 0.000000 6 H 4.135749 5.116038 4.127585 5.108321 1.183277 7 P 1.799511 2.581484 3.584119 4.766456 1.799371 8 H 2.639046 3.056526 4.617686 5.768735 2.639285 9 P 1.796988 2.579365 1.801439 2.579236 3.603266 10 H 2.658863 3.081898 2.616078 3.023697 4.635213 11 P 3.603194 4.786410 1.801169 2.578629 1.797168 12 H 4.634811 5.789543 2.616356 3.023828 2.658567 6 7 8 9 10 6 H 0.000000 7 P 2.581208 0.000000 8 H 3.056564 1.410486 0.000000 9 P 4.786486 3.163356 4.121053 0.000000 10 H 5.790100 4.140349 5.229634 1.409684 0.000000 11 P 2.579720 3.163343 4.121469 3.177468 4.111807 12 H 3.081904 4.139763 5.229541 4.112063 4.695806 11 12 11 P 0.000000 12 H 1.409703 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.533634 0.886210 0.035635 2 1 0 -2.556073 1.480216 0.079427 3 5 0 -0.002292 -1.756354 -0.118874 4 1 0 -0.003583 -2.935646 -0.206784 5 5 0 1.536033 0.882161 0.035215 6 1 0 2.559961 1.473654 0.078281 7 15 0 0.002524 1.822961 0.066564 8 1 0 0.003361 2.782775 -0.966988 9 15 0 -1.590006 -0.907457 -0.057896 10 1 0 -2.349834 -1.455104 0.995648 11 15 0 1.587459 -0.911865 -0.057716 12 1 0 2.345969 -1.460571 0.996251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1592382 2.1420955 1.0910870 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 363.2672769994 Hartrees. Warning! P atom 7 may be hypervalent but has no d functions. Warning! P atom 9 may be hypervalent but has no d functions. Warning! P atom 11 may be hypervalent but has no d functions. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.56934688 A.U. after 15 cycles Convg = 0.9393D-08 -V/T = 2.0032 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 5 -0.016285273 0.029427834 -0.000066438 2 1 -0.002019162 0.003213979 -0.001155277 3 5 0.031896233 0.000061977 -0.012432386 4 1 0.004291467 0.000021346 -0.007333136 5 5 -0.016229211 -0.029440693 0.000005233 6 1 -0.001999368 -0.003226329 -0.001155135 7 15 -0.022667941 0.000074475 0.013177469 8 1 -0.012118251 -0.000012855 -0.003374417 9 15 0.009901917 0.024136550 0.002113046 10 1 0.007737315 0.009564741 0.004042121 11 15 0.009725646 -0.024274428 0.002119546 12 1 0.007766627 -0.009546597 0.004059376 ------------------------------------------------------------------- Cartesian Forces: Max 0.031896233 RMS 0.013008258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.038376458 RMS 0.013100695 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 Use linear search instead of GDIIS. Eigenvalues --- 0.07049 0.07051 0.07051 0.07051 0.07052 Eigenvalues --- 0.07060 0.08235 0.08274 0.08465 0.13020 Eigenvalues --- 0.13585 0.13618 0.16000 0.16000 0.16000 Eigenvalues --- 0.22544 0.22546 0.22709 0.25638 0.25638 Eigenvalues --- 0.25804 0.26185 0.26185 0.26185 0.45142 Eigenvalues --- 1.14587 1.14800 1.25306 1.25379 1.25400 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.18585927D-02 EMin= 7.04897673D-02 Quartic linear search produced a step of 0.44915. Iteration 1 RMS(Cart)= 0.12769852 RMS(Int)= 0.00326688 Iteration 2 RMS(Cart)= 0.00356780 RMS(Int)= 0.00046043 Iteration 3 RMS(Cart)= 0.00000832 RMS(Int)= 0.00046037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23607 0.00378 0.00147 0.01330 0.01477 2.25084 R2 3.40058 0.03717 0.18141 -0.00767 0.17389 3.57447 R3 3.39581 0.03582 0.18042 -0.00872 0.17171 3.56752 R4 2.23472 0.00447 0.00115 0.01644 0.01759 2.25231 R5 3.40423 0.03826 0.18215 -0.00638 0.17562 3.57985 R6 3.40372 0.03838 0.18235 -0.00643 0.17578 3.57949 R7 2.23607 0.00378 0.00147 0.01329 0.01476 2.25083 R8 3.40032 0.03722 0.18148 -0.00768 0.17395 3.57427 R9 3.39616 0.03576 0.18035 -0.00871 0.17165 3.56780 R10 2.66543 0.00463 0.02714 0.00936 0.03650 2.70193 R11 2.66392 0.00440 0.02678 0.00861 0.03538 2.69930 R12 2.66395 0.00439 0.02678 0.00855 0.03534 2.69929 A1 2.06651 0.00049 -0.00664 0.00639 -0.00035 2.06617 A2 2.06678 0.00066 -0.00649 0.00754 0.00096 2.06774 A3 2.14990 -0.00115 0.01313 -0.01394 -0.00064 2.14925 A4 2.06177 -0.00077 -0.00786 0.00011 -0.00818 2.05359 A5 2.06127 -0.00071 -0.00776 0.00045 -0.00775 2.05353 A6 2.16014 0.00147 0.01562 -0.00071 0.01385 2.17400 A7 2.06631 0.00052 -0.00661 0.00645 -0.00025 2.06606 A8 2.06704 0.00063 -0.00653 0.00730 0.00067 2.06771 A9 2.14984 -0.00114 0.01314 -0.01376 -0.00045 2.14939 A10 2.04322 0.00236 -0.01218 0.01863 0.00565 2.04888 A11 1.91999 0.00227 0.01346 0.02587 0.03758 1.95757 A12 1.92039 0.00225 0.01344 0.02566 0.03735 1.95774 A13 2.03138 -0.00070 -0.01491 0.00595 -0.00965 2.02174 A14 1.94527 0.00401 0.01935 0.02970 0.04877 1.99404 A15 1.89366 0.00096 0.00729 0.01053 0.01724 1.91091 A16 2.03145 -0.00071 -0.01495 0.00579 -0.00984 2.02161 A17 1.89420 0.00093 0.00728 0.01045 0.01716 1.91136 A18 1.94474 0.00405 0.01940 0.02983 0.04895 1.99370 D1 3.11855 0.00014 -0.00526 0.00925 0.00370 3.12225 D2 -0.95604 0.00730 0.01563 0.08406 0.10005 -0.85599 D3 -0.02262 0.00068 -0.00518 0.01724 0.01175 -0.01088 D4 2.18597 0.00785 0.01571 0.09205 0.10810 2.29407 D5 -3.13964 0.00276 0.00048 0.03960 0.03990 -3.09974 D6 -0.95553 0.00706 0.01561 0.08541 0.10126 -0.85427 D7 0.00154 0.00222 0.00040 0.03161 0.03184 0.03338 D8 2.18565 0.00651 0.01553 0.07743 0.09320 2.27885 D9 -3.11665 -0.00067 0.00577 -0.01890 -0.01320 -3.12985 D10 0.95649 -0.00643 -0.01547 -0.07325 -0.08868 0.86781 D11 0.02221 -0.00548 0.00516 -0.08658 -0.08144 -0.05922 D12 -2.18783 -0.01123 -0.01608 -0.14093 -0.15692 -2.34475 D13 3.11628 0.00068 -0.00576 0.01894 0.01323 3.12950 D14 -0.95707 0.00645 0.01550 0.07329 0.08874 -0.86833 D15 -0.02259 0.00548 -0.00515 0.08661 0.08146 0.05887 D16 2.18726 0.01125 0.01611 0.14095 0.15697 2.34423 D17 -3.11899 -0.00013 0.00525 -0.00915 -0.00361 -3.12259 D18 0.95580 -0.00731 -0.01565 -0.08408 -0.10008 0.85572 D19 0.02221 -0.00068 0.00517 -0.01720 -0.01171 0.01049 D20 -2.18620 -0.00786 -0.01573 -0.09213 -0.10818 -2.29438 D21 3.14044 -0.00277 -0.00048 -0.03973 -0.04002 3.10042 D22 0.95600 -0.00705 -0.01560 -0.08541 -0.10125 0.85475 D23 -0.00075 -0.00222 -0.00040 -0.03167 -0.03191 -0.03266 D24 -2.18520 -0.00650 -0.01553 -0.07736 -0.09314 -2.27833 Item Value Threshold Converged? Maximum Force 0.038376 0.000450 NO RMS Force 0.013101 0.000300 NO Maximum Displacement 0.367500 0.001800 NO RMS Displacement 0.126875 0.001200 NO Predicted change in Energy=-8.613985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.767372 0.468018 0.057428 2 1 0 -2.368151 1.496232 0.080736 3 5 0 0.990455 -1.148713 -0.167035 4 1 0 2.180525 -1.148907 -0.232555 5 5 0 -1.767730 -2.764219 0.059594 6 1 0 -2.368788 -3.792225 0.084646 7 15 0 -2.747661 -1.148006 0.130804 8 1 0 -3.710754 -1.147075 1.187582 9 15 0 0.115585 0.528394 -0.064257 10 1 0 0.609764 1.387458 -1.092917 11 15 0 0.115318 -2.825368 -0.062626 12 1 0 0.608419 -3.685780 -1.090671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.191093 0.000000 3 B 3.204655 4.282214 0.000000 4 H 4.276029 5.271182 1.191872 0.000000 5 B 3.232238 4.302604 3.204498 4.275898 0.000000 6 H 4.302571 5.288459 4.282057 5.271053 1.191090 7 P 1.891529 2.671802 3.749962 4.941563 1.891423 8 H 2.768124 3.164612 4.892480 6.060030 2.768186 9 P 1.887851 2.669584 1.894372 2.665640 3.795196 10 H 2.796326 3.202697 2.726600 3.104941 4.921096 11 P 3.795435 4.986422 1.894186 2.665423 1.888001 12 H 4.921032 6.089779 2.726860 3.105415 2.796153 6 7 8 9 10 6 H 0.000000 7 P 2.671624 0.000000 8 H 3.164516 1.429801 0.000000 9 P 4.986184 3.323634 4.360639 0.000000 10 H 6.089955 4.381594 5.503764 1.428407 0.000000 11 P 2.669698 3.323794 4.361023 3.353762 4.365076 12 H 3.202571 4.381275 5.503700 4.365280 5.073239 11 12 11 P 0.000000 12 H 1.428402 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.618846 0.924412 0.029762 2 1 0 -2.648688 1.521123 0.075181 3 5 0 0.005346 -1.836582 -0.063674 4 1 0 0.008768 -3.026283 -0.135492 5 5 0 1.613379 0.933686 0.029349 6 1 0 2.639749 1.536390 0.074149 7 15 0 -0.005484 1.910964 0.070494 8 1 0 -0.008813 2.989229 -0.868476 9 15 0 -1.674117 -0.960198 -0.066006 10 1 0 -2.532051 -1.571735 0.898523 11 15 0 1.679632 -0.950750 -0.065833 12 1 0 2.541165 -1.556534 0.899113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696728 1.9322040 0.9860038 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 346.7000634223 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.59435129 A.U. after 13 cycles Convg = 0.4795D-08 -V/T = 2.0040 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 5 -0.001107713 0.003041144 -0.001288403 2 1 0.000187398 -0.000781139 -0.000310164 3 5 0.002522589 0.000023559 -0.009650739 4 1 -0.000876132 0.000005912 -0.006078888 5 5 -0.001087105 -0.003055449 -0.001279389 6 1 0.000189968 0.000774397 -0.000315587 7 15 0.013416310 0.000027931 0.006951205 8 1 -0.001179569 -0.000010810 -0.006890659 9 15 -0.006954472 -0.010595784 0.002411910 10 1 0.000953866 0.001214639 0.007018160 11 15 -0.007041734 0.010550244 0.002412196 12 1 0.000976595 -0.001194643 0.007020358 ------------------------------------------------------------------- Cartesian Forces: Max 0.013416310 RMS 0.004934711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006739215 RMS 0.003575937 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.50D-02 DEPred=-8.61D-04 R= 2.90D+01 SS= 1.41D+00 RLast= 6.00D-01 DXNew= 8.4853D-01 1.7998D+00 Trust test= 2.90D+01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.05695 0.07051 0.07051 0.07052 0.07052 Eigenvalues --- 0.07058 0.07909 0.08089 0.08248 0.13216 Eigenvalues --- 0.13747 0.13870 0.15983 0.15999 0.16000 Eigenvalues --- 0.22352 0.22438 0.22512 0.25637 0.25638 Eigenvalues --- 0.25898 0.26183 0.26185 0.26267 0.28226 Eigenvalues --- 1.15190 1.15604 1.25302 1.25379 1.25399 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.97274112D-03 EMin= 5.69505388D-02 Quartic linear search produced a step of 0.03554. Iteration 1 RMS(Cart)= 0.04744141 RMS(Int)= 0.00122154 Iteration 2 RMS(Cart)= 0.00152578 RMS(Int)= 0.00033642 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00033642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25084 -0.00077 0.00052 -0.00271 -0.00218 2.24866 R2 3.57447 -0.00500 0.00618 -0.00727 -0.00094 3.57354 R3 3.56752 -0.00542 0.00610 -0.00756 -0.00145 3.56607 R4 2.25231 -0.00054 0.00063 -0.00180 -0.00117 2.25114 R5 3.57985 -0.00361 0.00624 -0.00605 0.00003 3.57987 R6 3.57949 -0.00356 0.00625 -0.00602 0.00007 3.57956 R7 2.25083 -0.00077 0.00052 -0.00269 -0.00217 2.24867 R8 3.57427 -0.00499 0.00618 -0.00726 -0.00092 3.57335 R9 3.56780 -0.00545 0.00610 -0.00758 -0.00148 3.56633 R10 2.70193 -0.00430 0.00130 -0.01555 -0.01426 2.68768 R11 2.69930 -0.00399 0.00126 -0.01439 -0.01313 2.68617 R12 2.69929 -0.00400 0.00126 -0.01440 -0.01314 2.68615 A1 2.06617 0.00204 -0.00001 0.00916 0.00924 2.07541 A2 2.06774 0.00247 0.00003 0.01186 0.01198 2.07972 A3 2.14925 -0.00451 -0.00002 -0.02106 -0.02127 2.12799 A4 2.05359 0.00211 -0.00029 0.00838 0.00805 2.06164 A5 2.05353 0.00213 -0.00028 0.00852 0.00820 2.06173 A6 2.17400 -0.00444 0.00049 -0.01976 -0.02035 2.15365 A7 2.06606 0.00205 -0.00001 0.00924 0.00932 2.07538 A8 2.06771 0.00247 0.00002 0.01184 0.01195 2.07966 A9 2.14939 -0.00453 -0.00002 -0.02111 -0.02132 2.12807 A10 2.04888 0.00506 0.00020 0.02222 0.02206 2.07093 A11 1.95757 -0.00109 0.00134 0.00353 0.00436 1.96193 A12 1.95774 -0.00110 0.00133 0.00343 0.00425 1.96200 A13 2.02174 0.00406 -0.00034 0.01784 0.01661 2.03835 A14 1.99404 -0.00180 0.00173 -0.00524 -0.00326 1.99078 A15 1.91091 -0.00043 0.00061 0.00471 0.00521 1.91611 A16 2.02161 0.00407 -0.00035 0.01790 0.01666 2.03828 A17 1.91136 -0.00046 0.00061 0.00450 0.00499 1.91635 A18 1.99370 -0.00178 0.00174 -0.00511 -0.00313 1.99057 D1 3.12225 0.00153 0.00013 0.02011 0.02061 -3.14032 D2 -0.85599 0.00384 0.00356 0.05166 0.05540 -0.80058 D3 -0.01088 0.00176 0.00042 0.02456 0.02516 0.01429 D4 2.29407 0.00407 0.00384 0.05611 0.05995 2.35402 D5 -3.09974 0.00223 0.00142 0.03134 0.03322 -3.06651 D6 -0.85427 0.00376 0.00360 0.05033 0.05402 -0.80025 D7 0.03338 0.00200 0.00113 0.02688 0.02865 0.06203 D8 2.27885 0.00352 0.00331 0.04587 0.04944 2.32829 D9 -3.12985 -0.00269 -0.00047 -0.03589 -0.03638 3.11695 D10 0.86781 -0.00334 -0.00315 -0.04876 -0.05189 0.81592 D11 -0.05922 -0.00608 -0.00289 -0.08446 -0.08701 -0.14623 D12 -2.34475 -0.00673 -0.00558 -0.09733 -0.10252 -2.44726 D13 3.12950 0.00270 0.00047 0.03590 0.03640 -3.11729 D14 -0.86833 0.00335 0.00315 0.04882 0.05195 -0.81638 D15 0.05887 0.00608 0.00290 0.08448 0.08703 0.14590 D16 2.34423 0.00674 0.00558 0.09740 0.10258 2.44681 D17 -3.12259 -0.00152 -0.00013 -0.02004 -0.02054 3.14005 D18 0.85572 -0.00384 -0.00356 -0.05164 -0.05538 0.80034 D19 0.01049 -0.00176 -0.00042 -0.02452 -0.02512 -0.01463 D20 -2.29438 -0.00407 -0.00384 -0.05612 -0.05996 -2.35434 D21 3.10042 -0.00224 -0.00142 -0.03144 -0.03332 3.06709 D22 0.85475 -0.00375 -0.00360 -0.05030 -0.05399 0.80076 D23 -0.03266 -0.00201 -0.00113 -0.02694 -0.02871 -0.06138 D24 -2.27833 -0.00351 -0.00331 -0.04580 -0.04938 -2.32771 Item Value Threshold Converged? Maximum Force 0.006739 0.000450 NO RMS Force 0.003576 0.000300 NO Maximum Displacement 0.182656 0.001800 NO RMS Displacement 0.047473 0.001200 NO Predicted change in Energy=-3.133450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.767279 0.478337 0.069654 2 1 0 -2.368691 1.504606 0.101762 3 5 0 0.996404 -1.148775 -0.224873 4 1 0 2.183078 -1.148929 -0.329213 5 5 0 -1.767730 -2.774535 0.071846 6 1 0 -2.369411 -3.800598 0.105617 7 15 0 -2.730826 -1.147988 0.121154 8 1 0 -3.742999 -1.147143 1.120313 9 15 0 0.115445 0.519353 -0.051794 10 1 0 0.613893 1.429778 -1.022991 11 15 0 0.115081 -2.816350 -0.050106 12 1 0 0.612647 -3.727947 -1.020640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.189939 0.000000 3 B 3.220588 4.297789 0.000000 4 H 4.290969 5.286359 1.191252 0.000000 5 B 3.252873 4.321238 3.220493 4.290959 0.000000 6 H 4.321244 5.305206 4.297686 5.286358 1.189944 7 P 1.891034 2.677270 3.743258 4.934500 1.890936 8 H 2.765780 3.155621 4.926609 6.100781 2.765750 9 P 1.887083 2.676796 1.894386 2.671186 3.796226 10 H 2.787310 3.188491 2.726214 3.097322 4.954497 11 P 3.796391 4.986266 1.894223 2.671106 1.887220 12 H 4.954353 6.125991 2.726287 3.097686 2.787241 6 7 8 9 10 6 H 0.000000 7 P 2.677163 0.000000 8 H 3.155499 1.422257 0.000000 9 P 4.986108 3.303211 4.363329 0.000000 10 H 6.126230 4.375054 5.496980 1.421459 0.000000 11 P 2.676882 3.303324 4.363590 3.335704 4.384623 12 H 3.188480 4.374779 5.496897 4.384681 5.157725 11 12 11 P 0.000000 12 H 1.421449 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.627755 0.931876 0.019389 2 1 0 -2.654736 1.531800 0.056220 3 5 0 0.002574 -1.845461 -0.005516 4 1 0 0.004118 -3.036253 -0.038562 5 5 0 1.625115 0.936325 0.019011 6 1 0 2.650465 1.539074 0.055322 7 15 0 -0.002572 1.896815 0.080095 8 1 0 -0.004239 3.017341 -0.795823 9 15 0 -1.666547 -0.952352 -0.076862 10 1 0 -2.576759 -1.560402 0.829966 11 15 0 1.669154 -0.947951 -0.076705 12 1 0 2.580961 -1.552949 0.830544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9836112 1.9388764 0.9901017 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 347.3301218174 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.59985576 A.U. after 13 cycles Convg = 0.7303D-08 -V/T = 2.0041 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 5 0.000052016 0.000020988 -0.001369113 2 1 0.000166827 -0.000612086 -0.000056346 3 5 -0.000368758 0.000029859 -0.005466672 4 1 -0.001160112 -0.000001868 -0.006169022 5 5 0.000075585 -0.000036872 -0.001371955 6 1 0.000169064 0.000611814 -0.000060104 7 15 0.013489227 0.000018075 0.005622034 8 1 -0.002716562 -0.000004155 -0.005028166 9 15 -0.006495782 -0.011446769 0.001814418 10 1 0.001665221 0.002504957 0.005133750 11 15 -0.006556417 0.011414571 0.001815402 12 1 0.001679691 -0.002498513 0.005135775 ------------------------------------------------------------------- Cartesian Forces: Max 0.013489227 RMS 0.004546568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006023650 RMS 0.003174520 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.50D-03 DEPred=-3.13D-03 R= 1.76D+00 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 1.4270D+00 8.3707D-01 Trust test= 1.76D+00 RLast= 2.79D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00866 0.07051 0.07052 0.07052 0.07053 Eigenvalues --- 0.07143 0.07882 0.08023 0.08204 0.13356 Eigenvalues --- 0.13800 0.14033 0.15947 0.15999 0.15999 Eigenvalues --- 0.21592 0.22392 0.22587 0.24129 0.25638 Eigenvalues --- 0.25638 0.26185 0.26186 0.26248 0.30216 Eigenvalues --- 1.15029 1.15517 1.25278 1.25380 1.25457 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70680117D-03 EMin= 8.66273600D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10976253 RMS(Int)= 0.01005378 Iteration 2 RMS(Cart)= 0.01227205 RMS(Int)= 0.00233778 Iteration 3 RMS(Cart)= 0.00013837 RMS(Int)= 0.00233459 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00233459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24866 -0.00061 -0.00436 -0.00154 -0.00590 2.24276 R2 3.57354 -0.00602 -0.00187 -0.02882 -0.02944 3.54409 R3 3.56607 -0.00574 -0.00290 -0.02745 -0.03035 3.53572 R4 2.25114 -0.00062 -0.00234 -0.00310 -0.00544 2.24570 R5 3.57987 -0.00486 0.00005 -0.02793 -0.02912 3.55075 R6 3.57956 -0.00482 0.00014 -0.02791 -0.02900 3.55056 R7 2.24867 -0.00061 -0.00433 -0.00158 -0.00591 2.24276 R8 3.57335 -0.00601 -0.00184 -0.02880 -0.02940 3.54395 R9 3.56633 -0.00576 -0.00295 -0.02747 -0.03042 3.53590 R10 2.68768 -0.00160 -0.02851 0.00902 -0.01950 2.66818 R11 2.68617 -0.00132 -0.02626 0.01015 -0.01611 2.67006 R12 2.68615 -0.00132 -0.02628 0.01020 -0.01608 2.67007 A1 2.07541 0.00126 0.01849 0.00122 0.02039 2.09579 A2 2.07972 0.00155 0.02396 0.00158 0.02614 2.10586 A3 2.12799 -0.00280 -0.04253 -0.00278 -0.04661 2.08137 A4 2.06164 0.00170 0.01609 0.00679 0.02299 2.08462 A5 2.06173 0.00170 0.01640 0.00661 0.02312 2.08485 A6 2.15365 -0.00364 -0.04070 -0.01277 -0.05966 2.09399 A7 2.07538 0.00126 0.01864 0.00118 0.02051 2.09589 A8 2.07966 0.00155 0.02390 0.00160 0.02611 2.10577 A9 2.12807 -0.00281 -0.04263 -0.00276 -0.04670 2.08138 A10 2.07093 0.00294 0.04411 -0.00014 0.04122 2.11215 A11 1.96193 -0.00040 0.00873 0.00725 0.01286 1.97480 A12 1.96200 -0.00040 0.00851 0.00738 0.01277 1.97477 A13 2.03835 0.00283 0.03323 0.00799 0.03466 2.07301 A14 1.99078 -0.00137 -0.00653 -0.00399 -0.00890 1.98187 A15 1.91611 0.00019 0.01041 0.01312 0.02294 1.93906 A16 2.03828 0.00284 0.03333 0.00797 0.03475 2.07302 A17 1.91635 0.00018 0.00998 0.01319 0.02258 1.93893 A18 1.99057 -0.00136 -0.00625 -0.00400 -0.00863 1.98194 D1 -3.14032 0.00155 0.04123 0.01217 0.05606 -3.08427 D2 -0.80058 0.00369 0.11080 0.03212 0.14409 -0.65650 D3 0.01429 0.00163 0.05033 0.01033 0.06197 0.07626 D4 2.35402 0.00377 0.11990 0.03028 0.15000 2.50403 D5 -3.06651 0.00181 0.06644 0.00244 0.07216 -2.99436 D6 -0.80025 0.00353 0.10804 0.02607 0.13464 -0.66562 D7 0.06203 0.00173 0.05729 0.00429 0.06616 0.12819 D8 2.32829 0.00345 0.09889 0.02791 0.12864 2.45693 D9 3.11695 -0.00264 -0.07276 -0.02529 -0.09797 3.01898 D10 0.81592 -0.00349 -0.10378 -0.04005 -0.14392 0.67200 D11 -0.14623 -0.00491 -0.17401 -0.01861 -0.18959 -0.33582 D12 -2.44726 -0.00576 -0.20503 -0.03337 -0.23554 -2.68280 D13 -3.11729 0.00264 0.07279 0.02532 0.09803 -3.01926 D14 -0.81638 0.00349 0.10389 0.04012 0.14408 -0.67230 D15 0.14590 0.00491 0.17406 0.01863 0.18967 0.33557 D16 2.44681 0.00577 0.20516 0.03343 0.23572 2.68253 D17 3.14005 -0.00155 -0.04107 -0.01221 -0.05595 3.08411 D18 0.80034 -0.00369 -0.11075 -0.03210 -0.14401 0.65633 D19 -0.01463 -0.00163 -0.05025 -0.01030 -0.06188 -0.07651 D20 -2.35434 -0.00377 -0.11993 -0.03020 -0.14994 -2.50429 D21 3.06709 -0.00181 -0.06665 -0.00243 -0.07234 2.99475 D22 0.80076 -0.00353 -0.10797 -0.02612 -0.13464 0.66612 D23 -0.06138 -0.00173 -0.05743 -0.00433 -0.06634 -0.12771 D24 -2.32771 -0.00345 -0.09875 -0.02803 -0.12863 -2.45634 Item Value Threshold Converged? Maximum Force 0.006024 0.000450 NO RMS Force 0.003175 0.000300 NO Maximum Displacement 0.444197 0.001800 NO RMS Displacement 0.114567 0.001200 NO Predicted change in Energy=-1.068392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.757773 0.484323 0.096797 2 1 0 -2.357195 1.506978 0.155101 3 5 0 0.988434 -1.148881 -0.358009 4 1 0 2.158771 -1.149061 -0.564272 5 5 0 -1.758361 -2.780511 0.098974 6 1 0 -2.358027 -3.802937 0.158802 7 15 0 -2.681320 -1.147971 0.098107 8 1 0 -3.808521 -1.147238 0.948395 9 15 0 0.109072 0.478503 -0.028011 10 1 0 0.623485 1.509567 -0.845731 11 15 0 0.108557 -2.775510 -0.026251 12 1 0 0.622488 -3.807454 -0.843173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.186815 0.000000 3 B 3.227360 4.302337 0.000000 4 H 4.294679 5.288287 1.188374 0.000000 5 B 3.264834 4.329471 3.227372 4.294815 0.000000 6 H 4.329520 5.309916 4.302314 5.288416 1.186816 7 P 1.875453 2.675268 3.697991 4.885205 1.875378 8 H 2.755499 3.127383 4.971667 6.156032 2.755404 9 P 1.871021 2.678388 1.878977 2.671667 3.758271 10 H 2.758600 3.144220 2.727344 3.082957 4.997042 11 P 3.758302 4.944949 1.878874 2.671736 1.871120 12 H 4.996852 6.173998 2.727144 3.083018 2.758748 6 7 8 9 10 6 H 0.000000 7 P 2.675265 0.000000 8 H 3.127319 1.411939 0.000000 9 P 4.944916 3.232276 4.352463 0.000000 10 H 6.174236 4.344545 5.469934 1.412933 0.000000 11 P 2.678411 3.232300 4.352552 3.254013 4.393015 12 H 3.144430 4.344422 5.469945 4.392893 5.317022 11 12 11 P 0.000000 12 H 1.412938 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.632501 0.936035 -0.005384 2 1 0 -2.655065 1.538327 0.006410 3 5 0 0.000172 -1.844820 0.125291 4 1 0 0.000119 -3.031266 0.192950 5 5 0 1.632333 0.936336 -0.005670 6 1 0 2.654852 1.538713 0.005770 7 15 0 -0.000116 1.853100 0.102473 8 1 0 -0.000254 3.072198 -0.609828 9 15 0 -1.626937 -0.932571 -0.100257 10 1 0 -2.658517 -1.539118 0.650958 11 15 0 1.627076 -0.932390 -0.100144 12 1 0 2.658504 -1.538704 0.651477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0403343 1.9943073 1.0178632 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 351.3789412128 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61050709 A.U. after 13 cycles Convg = 0.7705D-08 -V/T = 2.0040 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 5 -0.000206715 -0.002256709 -0.001137700 2 1 -0.000020420 0.000087517 0.000353182 3 5 -0.001363079 0.000033671 0.002273561 4 1 -0.001077561 -0.000009480 -0.005577006 5 5 -0.000177731 0.002243106 -0.001150972 6 1 -0.000022971 -0.000084691 0.000351580 7 15 0.007307619 0.000009157 0.005186277 8 1 -0.004836209 0.000000890 -0.002936590 9 15 -0.002298105 -0.005997375 -0.001556881 10 1 0.002507587 0.003822244 0.002872063 11 15 -0.002314662 0.005977260 -0.001558632 12 1 0.002502248 -0.003825591 0.002881117 ------------------------------------------------------------------- Cartesian Forces: Max 0.007307619 RMS 0.002935498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003599587 RMS 0.001880143 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.07D-02 DEPred=-1.07D-02 R= 9.97D-01 SS= 1.41D+00 RLast= 6.75D-01 DXNew= 1.4270D+00 2.0252D+00 Trust test= 9.97D-01 RLast= 6.75D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00952 0.07051 0.07054 0.07057 0.07061 Eigenvalues --- 0.07175 0.07760 0.07860 0.08084 0.13677 Eigenvalues --- 0.13986 0.14403 0.15820 0.15998 0.16000 Eigenvalues --- 0.21337 0.22172 0.22684 0.23474 0.25638 Eigenvalues --- 0.25638 0.26185 0.26186 0.26245 0.30250 Eigenvalues --- 1.14450 1.14988 1.25044 1.25378 1.25522 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81376331D-03 EMin= 9.52496090D-03 Quartic linear search produced a step of 1.05896. Iteration 1 RMS(Cart)= 0.13515864 RMS(Int)= 0.02018326 Iteration 2 RMS(Cart)= 0.02619472 RMS(Int)= 0.00369651 Iteration 3 RMS(Cart)= 0.00060054 RMS(Int)= 0.00365833 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00365833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24276 0.00010 -0.00625 0.00214 -0.00411 2.23865 R2 3.54409 -0.00275 -0.03118 0.00731 -0.02153 3.52256 R3 3.53572 -0.00099 -0.03214 0.00960 -0.02262 3.51310 R4 2.24570 -0.00009 -0.00576 0.00110 -0.00466 2.24104 R5 3.55075 -0.00191 -0.03084 0.00814 -0.02495 3.52580 R6 3.55056 -0.00189 -0.03071 0.00817 -0.02480 3.52576 R7 2.24276 0.00010 -0.00626 0.00215 -0.00411 2.23865 R8 3.54395 -0.00274 -0.03113 0.00733 -0.02147 3.52248 R9 3.53590 -0.00101 -0.03222 0.00958 -0.02271 3.51319 R10 2.66818 0.00209 -0.02065 0.01719 -0.00346 2.66472 R11 2.67006 0.00204 -0.01706 0.01610 -0.00096 2.66909 R12 2.67007 0.00204 -0.01703 0.01607 -0.00096 2.66910 A1 2.09579 -0.00025 0.02159 -0.00346 0.01920 2.11500 A2 2.10586 -0.00036 0.02768 -0.00566 0.02296 2.12882 A3 2.08137 0.00061 -0.04936 0.00912 -0.04224 2.03913 A4 2.08462 0.00040 0.02434 0.00052 0.02594 2.11057 A5 2.08485 0.00039 0.02448 0.00039 0.02595 2.11080 A6 2.09399 -0.00080 -0.06317 0.00212 -0.07003 2.02396 A7 2.09589 -0.00025 0.02171 -0.00352 0.01927 2.11515 A8 2.10577 -0.00036 0.02764 -0.00564 0.02294 2.12871 A9 2.08138 0.00061 -0.04945 0.00916 -0.04229 2.03909 A10 2.11215 -0.00085 0.04365 -0.01151 0.02665 2.13880 A11 1.97480 0.00111 0.01362 0.01858 0.02635 2.00114 A12 1.97477 0.00111 0.01352 0.01862 0.02628 2.00105 A13 2.07301 -0.00013 0.03670 -0.00615 0.01906 2.09206 A14 1.98187 0.00009 -0.00943 0.01101 0.00341 1.98528 A15 1.93906 0.00137 0.02430 0.01962 0.04320 1.98226 A16 2.07302 -0.00013 0.03680 -0.00619 0.01910 2.09212 A17 1.93893 0.00138 0.02391 0.01980 0.04298 1.98192 A18 1.98194 0.00008 -0.00914 0.01087 0.00356 1.98550 D1 -3.08427 0.00085 0.05936 0.00609 0.06872 -3.01555 D2 -0.65650 0.00325 0.15258 0.04999 0.20421 -0.45229 D3 0.07626 0.00082 0.06563 0.00569 0.07277 0.14902 D4 2.50403 0.00322 0.15884 0.04960 0.20826 2.71229 D5 -2.99436 0.00062 0.07641 0.00101 0.08160 -2.91275 D6 -0.66562 0.00277 0.14257 0.03837 0.18164 -0.48398 D7 0.12819 0.00065 0.07006 0.00144 0.07747 0.20566 D8 2.45693 0.00280 0.13622 0.03879 0.17750 2.63443 D9 3.01898 -0.00199 -0.10375 -0.02654 -0.12968 2.88931 D10 0.67200 -0.00356 -0.15240 -0.05974 -0.21261 0.45939 D11 -0.33582 -0.00203 -0.20077 -0.01032 -0.20599 -0.54181 D12 -2.68280 -0.00360 -0.24942 -0.04351 -0.28892 -2.97172 D13 -3.01926 0.00199 0.10381 0.02659 0.12979 -2.88946 D14 -0.67230 0.00356 0.15257 0.05971 0.21274 -0.45956 D15 0.33557 0.00203 0.20085 0.01035 0.20612 0.54169 D16 2.68253 0.00360 0.24962 0.04347 0.28907 2.97160 D17 3.08411 -0.00085 -0.05925 -0.00611 -0.06862 3.01549 D18 0.65633 -0.00325 -0.15250 -0.04999 -0.20413 0.45220 D19 -0.07651 -0.00082 -0.06552 -0.00566 -0.07264 -0.14914 D20 -2.50429 -0.00321 -0.15878 -0.04955 -0.20815 -2.71243 D21 2.99475 -0.00062 -0.07661 -0.00103 -0.08181 2.91294 D22 0.66612 -0.00278 -0.14258 -0.03845 -0.18173 0.48439 D23 -0.12771 -0.00066 -0.07025 -0.00150 -0.07771 -0.20542 D24 -2.45634 -0.00281 -0.13621 -0.03892 -0.17763 -2.63397 Item Value Threshold Converged? Maximum Force 0.003600 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.578152 0.001800 NO RMS Displacement 0.149683 0.001200 NO Predicted change in Energy=-6.753919D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.744101 0.486520 0.131761 2 1 0 -2.336827 1.507813 0.226694 3 5 0 0.955091 -1.148969 -0.524952 4 1 0 2.089623 -1.149251 -0.870217 5 5 0 -1.744757 -2.782673 0.133872 6 1 0 -2.337716 -3.803702 0.230183 7 15 0 -2.639077 -1.147952 0.084531 8 1 0 -3.898845 -1.147367 0.718081 9 15 0 0.108399 0.433447 -0.014880 10 1 0 0.665431 1.588428 -0.607060 11 15 0 0.107794 -2.730443 -0.013044 12 1 0 0.664596 -3.886043 -0.604240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184642 0.000000 3 B 3.223621 4.296532 0.000000 4 H 4.286857 5.277941 1.185905 0.000000 5 B 3.269194 4.332140 3.223695 4.287042 0.000000 6 H 4.332213 5.311516 4.296558 5.278098 1.184642 7 P 1.864058 2.676687 3.645478 4.824122 1.864016 8 H 2.766999 3.119510 5.010572 6.195518 2.766880 9 P 1.859053 2.681744 1.865771 2.676151 3.714800 10 H 2.750618 3.116921 2.753904 3.097169 5.046237 11 P 3.714745 4.898618 1.865749 2.676296 1.859100 12 H 5.046070 6.228377 2.753588 3.097011 2.750857 6 7 8 9 10 6 H 0.000000 7 P 2.676759 0.000000 8 H 3.119501 1.410107 0.000000 9 P 4.898670 3.171645 4.369693 0.000000 10 H 6.228557 4.345785 5.483903 1.412424 0.000000 11 P 2.681708 3.171608 4.369648 3.163890 4.395049 12 H 3.117197 4.345780 5.483965 4.394849 5.474471 11 12 11 P 0.000000 12 H 1.412429 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.633802 0.937016 -0.036062 2 1 0 -2.654424 1.538095 -0.056402 3 5 0 -0.001529 -1.825067 0.277486 4 1 0 -0.002647 -2.993970 0.477573 5 5 0 1.635390 0.934335 -0.036218 6 1 0 2.657091 1.533570 -0.056739 7 15 0 0.001548 1.817182 0.124091 8 1 0 0.002693 3.146526 -0.346275 9 15 0 -1.582722 -0.919293 -0.123141 10 1 0 -2.738685 -1.544997 0.393759 11 15 0 1.581167 -0.921943 -0.123091 12 1 0 2.735784 -1.549837 0.394173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0859111 2.0537478 1.0472875 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 355.0686219040 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61663309 A.U. after 13 cycles Convg = 0.6487D-08 -V/T = 2.0039 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 5 -0.001430211 -0.003396144 -0.000955087 2 1 -0.000037391 0.000384437 0.000765168 3 5 0.001327494 0.000024040 0.008592697 4 1 -0.000724975 -0.000010990 -0.003411664 5 5 -0.001405206 0.003384468 -0.000970010 6 1 -0.000043196 -0.000379120 0.000764655 7 15 0.000505075 0.000001927 0.004951136 8 1 -0.003293857 0.000003230 -0.001960345 9 15 0.001130563 0.001835691 -0.004665636 10 1 0.001419414 0.002063904 0.000773867 11 15 0.001148362 -0.001837410 -0.004669132 12 1 0.001403929 -0.002074033 0.000784352 ------------------------------------------------------------------- Cartesian Forces: Max 0.008592697 RMS 0.002495681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002895791 RMS 0.001488469 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.13D-03 DEPred=-6.75D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 8.61D-01 DXNew= 2.4000D+00 2.5843D+00 Trust test= 9.07D-01 RLast= 8.61D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01161 0.07051 0.07055 0.07068 0.07076 Eigenvalues --- 0.07207 0.07596 0.07661 0.08045 0.14026 Eigenvalues --- 0.14301 0.14863 0.15636 0.15997 0.15999 Eigenvalues --- 0.21403 0.21721 0.22826 0.23420 0.25638 Eigenvalues --- 0.25638 0.26185 0.26186 0.26250 0.29707 Eigenvalues --- 1.13522 1.14220 1.24493 1.25377 1.25511 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.96429315D-04 EMin= 1.16113962D-02 Quartic linear search produced a step of 0.12068. Iteration 1 RMS(Cart)= 0.02696415 RMS(Int)= 0.00059286 Iteration 2 RMS(Cart)= 0.00049413 RMS(Int)= 0.00029294 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23865 0.00041 -0.00050 0.00117 0.00067 2.23932 R2 3.52256 -0.00037 -0.00260 0.00455 0.00212 3.52468 R3 3.51310 0.00290 -0.00273 0.00705 0.00432 3.51742 R4 2.24104 0.00030 -0.00056 0.00102 0.00046 2.24150 R5 3.52580 0.00115 -0.00301 0.00588 0.00271 3.52851 R6 3.52576 0.00115 -0.00299 0.00589 0.00274 3.52849 R7 2.23865 0.00041 -0.00050 0.00117 0.00067 2.23932 R8 3.52248 -0.00036 -0.00259 0.00456 0.00213 3.52461 R9 3.51319 0.00289 -0.00274 0.00704 0.00430 3.51749 R10 2.66472 0.00206 -0.00042 0.00506 0.00465 2.66936 R11 2.66909 0.00192 -0.00012 0.00468 0.00456 2.67366 R12 2.66910 0.00192 -0.00012 0.00467 0.00456 2.67366 A1 2.11500 -0.00105 0.00232 -0.00286 -0.00054 2.11446 A2 2.12882 -0.00137 0.00277 -0.00450 -0.00174 2.12708 A3 2.03913 0.00242 -0.00510 0.00738 0.00229 2.04142 A4 2.11057 -0.00044 0.00313 0.00052 0.00362 2.11418 A5 2.11080 -0.00047 0.00313 0.00042 0.00353 2.11433 A6 2.02396 0.00168 -0.00845 0.00878 -0.00030 2.02365 A7 2.11515 -0.00106 0.00233 -0.00291 -0.00059 2.11456 A8 2.12871 -0.00137 0.00277 -0.00447 -0.00171 2.12699 A9 2.03909 0.00243 -0.00510 0.00741 0.00232 2.04140 A10 2.13880 -0.00208 0.00322 -0.00570 -0.00309 2.13571 A11 2.00114 0.00158 0.00318 0.01211 0.01437 2.01551 A12 2.00105 0.00159 0.00317 0.01215 0.01441 2.01546 A13 2.09206 -0.00169 0.00230 -0.00342 -0.00190 2.09016 A14 1.98528 0.00110 0.00041 0.00833 0.00857 1.99385 A15 1.98226 0.00145 0.00521 0.00980 0.01477 1.99702 A16 2.09212 -0.00170 0.00230 -0.00345 -0.00193 2.09019 A17 1.98192 0.00148 0.00519 0.00995 0.01489 1.99681 A18 1.98550 0.00108 0.00043 0.00821 0.00847 1.99397 D1 -3.01555 -0.00078 0.00829 -0.00682 0.00158 -3.01397 D2 -0.45229 0.00185 0.02464 0.03185 0.05665 -0.39564 D3 0.14902 -0.00082 0.00878 -0.00785 0.00094 0.14997 D4 2.71229 0.00181 0.02513 0.03082 0.05601 2.76830 D5 -2.91275 -0.00110 0.00985 -0.00904 0.00101 -2.91174 D6 -0.48398 0.00073 0.02192 0.01525 0.03722 -0.44677 D7 0.20566 -0.00105 0.00935 -0.00798 0.00167 0.20733 D8 2.63443 0.00077 0.02142 0.01632 0.03787 2.67230 D9 2.88931 -0.00087 -0.01565 -0.01663 -0.03218 2.85712 D10 0.45939 -0.00256 -0.02566 -0.04034 -0.06609 0.39330 D11 -0.54181 0.00194 -0.02486 0.01971 -0.00482 -0.54663 D12 -2.97172 0.00025 -0.03487 -0.00400 -0.03873 -3.01046 D13 -2.88946 0.00088 0.01566 0.01667 0.03224 -2.85723 D14 -0.45956 0.00256 0.02567 0.04032 0.06609 -0.39347 D15 0.54169 -0.00194 0.02488 -0.01969 0.00486 0.54655 D16 2.97160 -0.00026 0.03489 0.00397 0.03871 3.01031 D17 3.01549 0.00078 -0.00828 0.00680 -0.00158 3.01391 D18 0.45220 -0.00185 -0.02464 -0.03185 -0.05664 0.39556 D19 -0.14914 0.00082 -0.00877 0.00788 -0.00090 -0.15005 D20 -2.71243 -0.00181 -0.02512 -0.03078 -0.05596 -2.76839 D21 2.91294 0.00110 -0.00987 0.00903 -0.00105 2.91189 D22 0.48439 -0.00073 -0.02193 -0.01532 -0.03729 0.44710 D23 -0.20542 0.00105 -0.00938 0.00793 -0.00174 -0.20717 D24 -2.63397 -0.00078 -0.02144 -0.01642 -0.03799 -2.67196 Item Value Threshold Converged? Maximum Force 0.002896 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.103718 0.001800 NO RMS Displacement 0.026913 0.001200 NO Predicted change in Energy=-5.592097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.742008 0.486127 0.139135 2 1 0 -2.333214 1.508207 0.239381 3 5 0 0.953533 -1.148948 -0.540274 4 1 0 2.075520 -1.149289 -0.925102 5 5 0 -1.742616 -2.782263 0.141190 6 1 0 -2.334076 -3.804064 0.242785 7 15 0 -2.640300 -1.147947 0.097140 8 1 0 -3.930023 -1.147393 0.673295 9 15 0 0.111781 0.434528 -0.020167 10 1 0 0.680348 1.607338 -0.570638 11 15 0 0.111216 -2.731504 -0.018313 12 1 0 0.679451 -3.904983 -0.567703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184999 0.000000 3 B 3.225059 4.297794 0.000000 4 H 4.287273 5.277807 1.186148 0.000000 5 B 3.268391 4.332042 3.225110 4.287394 0.000000 6 H 4.332092 5.312272 4.297813 5.277909 1.184999 7 P 1.865178 2.677627 3.649922 4.825343 1.865145 8 H 2.782287 3.128944 5.032084 6.214614 2.782209 9 P 1.861336 2.682937 1.867205 2.680235 3.716527 10 H 2.762010 3.122101 2.769958 3.109847 5.064194 11 P 3.716501 4.900694 1.867198 2.680329 1.861374 12 H 5.064082 6.247412 2.769766 3.109757 2.762144 6 7 8 9 10 6 H 0.000000 7 P 2.677675 0.000000 8 H 3.128943 1.412565 0.000000 9 P 4.900717 3.176781 4.395400 0.000000 10 H 6.247534 4.366260 5.512843 1.414840 0.000000 11 P 2.682911 3.176763 4.395378 3.166033 4.410729 12 H 3.122246 4.366236 5.512861 4.410601 5.512322 11 12 11 P 0.000000 12 H 1.414840 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.633665 0.936880 -0.038596 2 1 0 -2.655242 1.536944 -0.061530 3 5 0 -0.001031 -1.825544 0.284707 4 1 0 -0.001773 -2.988110 0.520055 5 5 0 1.634726 0.935079 -0.038701 6 1 0 2.657029 1.533899 -0.061782 7 15 0 0.001042 1.820705 0.121018 8 1 0 0.001823 3.174507 -0.282168 9 15 0 -1.583539 -0.921903 -0.122179 10 1 0 -2.757135 -1.556391 0.348848 11 15 0 1.582494 -0.923689 -0.122149 12 1 0 2.755186 -1.559627 0.349178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0787811 2.0508441 1.0445338 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 354.6459124053 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61746467 A.U. after 12 cycles Convg = 0.6669D-08 -V/T = 2.0040 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 5 -0.001625991 -0.003035918 -0.000893644 2 1 0.000058480 0.000257448 0.000696620 3 5 0.001631080 0.000014001 0.007571378 4 1 -0.000612103 -0.000006589 -0.002113148 5 5 -0.001607609 0.003027205 -0.000903026 6 1 0.000054108 -0.000253531 0.000695278 7 15 0.001873155 0.000002898 0.004591542 8 1 -0.001511846 0.000001357 -0.001905765 9 15 0.000304773 0.000820358 -0.004353817 10 1 0.000564924 0.000634148 0.000482565 11 15 0.000314282 -0.000820411 -0.004356213 12 1 0.000556748 -0.000640968 0.000488228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571378 RMS 0.002128165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002251805 RMS 0.000980208 Search for a local minimum. Step number 9 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 8 9 DE= -8.32D-04 DEPred=-5.59D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 4.0363D+00 5.4822D-01 Trust test= 1.49D+00 RLast= 1.83D-01 DXMaxT set to 2.40D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.04114 0.07051 0.07059 0.07068 Eigenvalues --- 0.07077 0.07233 0.07602 0.07623 0.14156 Eigenvalues --- 0.14367 0.15021 0.15696 0.15989 0.15998 Eigenvalues --- 0.21435 0.21671 0.22483 0.25137 0.25638 Eigenvalues --- 0.25640 0.26185 0.26186 0.26240 0.29216 Eigenvalues --- 1.13295 1.14156 1.24461 1.24754 1.25378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.95765740D-04 EMin= 9.78282146D-03 Quartic linear search produced a step of 1.36852. Iteration 1 RMS(Cart)= 0.03223027 RMS(Int)= 0.00151756 Iteration 2 RMS(Cart)= 0.00119701 RMS(Int)= 0.00084489 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00084489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23932 0.00025 0.00092 0.00094 0.00187 2.24119 R2 3.52468 -0.00165 0.00290 -0.00824 -0.00529 3.51938 R3 3.51742 0.00145 0.00591 -0.00432 0.00158 3.51900 R4 2.24150 0.00011 0.00063 0.00008 0.00071 2.24221 R5 3.52851 -0.00017 0.00371 -0.00619 -0.00253 3.52598 R6 3.52849 -0.00017 0.00375 -0.00620 -0.00250 3.52600 R7 2.23932 0.00025 0.00092 0.00094 0.00187 2.24119 R8 3.52461 -0.00164 0.00292 -0.00823 -0.00526 3.51935 R9 3.51749 0.00144 0.00588 -0.00432 0.00155 3.51904 R10 2.66936 0.00060 0.00636 -0.00279 0.00357 2.67293 R11 2.67366 0.00056 0.00625 -0.00272 0.00353 2.67719 R12 2.67366 0.00057 0.00624 -0.00271 0.00353 2.67719 A1 2.11446 -0.00038 -0.00074 0.00056 -0.00060 2.11385 A2 2.12708 -0.00073 -0.00238 -0.00295 -0.00576 2.12133 A3 2.04142 0.00111 0.00314 0.00247 0.00645 2.04788 A4 2.11418 -0.00005 0.00495 0.00228 0.00543 2.11961 A5 2.11433 -0.00006 0.00483 0.00222 0.00523 2.11956 A6 2.02365 0.00075 -0.00042 0.00860 0.00739 2.03104 A7 2.11456 -0.00039 -0.00081 0.00051 -0.00072 2.11384 A8 2.12699 -0.00073 -0.00234 -0.00291 -0.00568 2.12132 A9 2.04140 0.00112 0.00317 0.00249 0.00649 2.04790 A10 2.13571 -0.00064 -0.00423 0.00228 -0.00352 2.13219 A11 2.01551 0.00079 0.01966 0.00841 0.02505 2.04057 A12 2.01546 0.00080 0.01971 0.00845 0.02514 2.04059 A13 2.09016 -0.00055 -0.00260 0.00612 0.00332 2.09348 A14 1.99385 0.00070 0.01173 0.00579 0.01612 2.00997 A15 1.99702 0.00058 0.02021 0.00227 0.02113 2.01816 A16 2.09019 -0.00056 -0.00264 0.00610 0.00326 2.09345 A17 1.99681 0.00059 0.02038 0.00237 0.02141 2.01822 A18 1.99397 0.00069 0.01159 0.00572 0.01590 2.00987 D1 -3.01397 -0.00079 0.00216 -0.01649 -0.01446 -3.02844 D2 -0.39564 0.00145 0.07752 0.02583 0.10362 -0.29202 D3 0.14997 -0.00093 0.00129 -0.02086 -0.01974 0.13023 D4 2.76830 0.00130 0.07665 0.02145 0.09834 2.86664 D5 -2.91174 -0.00099 0.00138 -0.01992 -0.01854 -2.93028 D6 -0.44677 0.00033 0.05093 0.00155 0.05261 -0.39415 D7 0.20733 -0.00084 0.00228 -0.01546 -0.01316 0.19416 D8 2.67230 0.00048 0.05183 0.00601 0.05799 2.73029 D9 2.85712 -0.00039 -0.04404 -0.00456 -0.04847 2.80866 D10 0.39330 -0.00175 -0.09045 -0.02734 -0.11807 0.27523 D11 -0.54663 0.00225 -0.00660 0.05002 0.04365 -0.50298 D12 -3.01046 0.00089 -0.05300 0.02723 -0.02596 -3.03641 D13 -2.85723 0.00039 0.04412 0.00459 0.04857 -2.80866 D14 -0.39347 0.00174 0.09045 0.02735 0.11807 -0.27539 D15 0.54655 -0.00225 0.00665 -0.04999 -0.04358 0.50298 D16 3.01031 -0.00090 0.05298 -0.02724 0.02593 3.03624 D17 3.01391 0.00079 -0.00216 0.01648 0.01446 3.02837 D18 0.39556 -0.00145 -0.07751 -0.02582 -0.10360 0.29196 D19 -0.15005 0.00093 -0.00124 0.02089 0.01982 -0.13023 D20 -2.76839 -0.00130 -0.07658 -0.02141 -0.09824 -2.86663 D21 2.91189 0.00099 -0.00143 0.01990 0.01846 2.93035 D22 0.44710 -0.00033 -0.05103 -0.00160 -0.05276 0.39434 D23 -0.20717 0.00083 -0.00239 0.01541 0.01300 -0.19416 D24 -2.67196 -0.00048 -0.05199 -0.00609 -0.05822 -2.73018 Item Value Threshold Converged? Maximum Force 0.002252 0.000450 NO RMS Force 0.000980 0.000300 NO Maximum Displacement 0.115212 0.001800 NO RMS Displacement 0.031960 0.001200 NO Predicted change in Energy=-7.446283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.739554 0.482110 0.148287 2 1 0 -2.327819 1.506548 0.253342 3 5 0 0.960487 -1.148886 -0.535693 4 1 0 2.059487 -1.149345 -0.982948 5 5 0 -1.740061 -2.778226 0.150222 6 1 0 -2.328643 -3.802350 0.256564 7 15 0 -2.640241 -1.147935 0.135483 8 1 0 -3.971895 -1.147430 0.612327 9 15 0 0.112710 0.437062 -0.038199 10 1 0 0.696954 1.627091 -0.537751 11 15 0 0.112240 -2.734003 -0.036314 12 1 0 0.695945 -3.924827 -0.534592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.185987 0.000000 3 B 3.227724 4.299635 0.000000 4 H 4.286497 5.275474 1.186524 0.000000 5 B 3.260337 4.326128 3.227721 4.286478 0.000000 6 H 4.326123 5.308899 4.299641 5.275463 1.185987 7 P 1.862377 2.675402 3.662747 4.830976 1.862362 8 H 2.802512 3.142523 5.064221 6.238788 2.802520 9 P 1.862174 2.680481 1.865867 2.683129 3.715689 10 H 2.778165 3.128835 2.788459 3.124627 5.081257 11 P 3.715724 4.901026 1.865877 2.683101 1.862195 12 H 5.081248 6.266085 2.788518 3.124672 2.778091 6 7 8 9 10 6 H 0.000000 7 P 2.675382 0.000000 8 H 3.142522 1.414455 0.000000 9 P 4.900990 3.181371 4.429198 0.000000 10 H 6.266099 4.392139 5.551467 1.416708 0.000000 11 P 2.680494 3.181395 4.429233 3.171066 4.428597 12 H 3.128748 4.392069 5.551404 4.428617 5.551919 11 12 11 P 0.000000 12 H 1.416706 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.630489 0.935503 -0.035271 2 1 0 -2.654972 1.532619 -0.056520 3 5 0 0.000603 -1.834043 0.260284 4 1 0 0.001009 -2.985315 0.547360 5 5 0 1.629848 0.936588 -0.035274 6 1 0 2.653927 1.534395 -0.056595 7 15 0 -0.000608 1.825449 0.105904 8 1 0 -0.001085 3.211219 -0.177510 9 15 0 -1.585221 -0.924497 -0.113006 10 1 0 -2.775421 -1.573722 0.298082 11 15 0 1.585845 -0.923464 -0.113014 12 1 0 2.776498 -1.571750 0.298233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0716414 2.0513448 1.0408499 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 354.3847247235 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61847999 A.U. after 12 cycles Convg = 0.7082D-08 -V/T = 2.0040 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 5 -0.002190871 -0.000840271 -0.000518913 2 1 0.000242201 -0.000101307 0.000363511 3 5 0.001733446 -0.000004020 0.003256839 4 1 -0.000032631 0.000002468 0.000483855 5 5 -0.002186031 0.000838485 -0.000515955 6 1 0.000242214 0.000101309 0.000360622 7 15 0.003692484 0.000005272 0.003700007 8 1 0.000457103 -0.000001173 -0.001425142 9 15 -0.000648497 -0.000917016 -0.003057638 10 1 -0.000327477 -0.000800391 0.000205716 11 15 -0.000660513 0.000914538 -0.003057261 12 1 -0.000321429 0.000802105 0.000204360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700007 RMS 0.001473314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002244765 RMS 0.000907626 Search for a local minimum. Step number 10 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 8 9 10 DE= -1.02D-03 DEPred=-7.45D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 4.0363D+00 9.3028D-01 Trust test= 1.36D+00 RLast= 3.10D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00736 0.03023 0.07051 0.07057 0.07063 Eigenvalues --- 0.07073 0.07332 0.07490 0.07494 0.14458 Eigenvalues --- 0.14602 0.15358 0.15867 0.15987 0.15999 Eigenvalues --- 0.21677 0.21807 0.23146 0.25637 0.25638 Eigenvalues --- 0.26185 0.26185 0.26204 0.27409 0.32936 Eigenvalues --- 1.13219 1.14109 1.24433 1.24615 1.25378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.38147788D-04. DIIS coeffs: 1.57332 -0.57332 Iteration 1 RMS(Cart)= 0.01829922 RMS(Int)= 0.00108190 Iteration 2 RMS(Cart)= 0.00070232 RMS(Int)= 0.00088884 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00088884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.24119 -0.00018 0.00107 -0.00068 0.00039 2.24158 R2 3.51938 -0.00224 -0.00303 -0.00641 -0.00936 3.51002 R3 3.51900 -0.00002 0.00091 -0.00356 -0.00265 3.51634 R4 2.24221 -0.00021 0.00041 -0.00080 -0.00039 2.24181 R5 3.52598 -0.00118 -0.00145 -0.00498 -0.00651 3.51947 R6 3.52600 -0.00118 -0.00143 -0.00498 -0.00649 3.51950 R7 2.24119 -0.00018 0.00107 -0.00068 0.00039 2.24158 R8 3.51935 -0.00224 -0.00302 -0.00641 -0.00933 3.51002 R9 3.51904 -0.00002 0.00089 -0.00356 -0.00268 3.51636 R10 2.67293 -0.00091 0.00205 -0.00268 -0.00064 2.67230 R11 2.67719 -0.00088 0.00202 -0.00271 -0.00069 2.67650 R12 2.67719 -0.00088 0.00202 -0.00271 -0.00069 2.67650 A1 2.11385 0.00067 -0.00035 0.00331 0.00259 2.11644 A2 2.12133 0.00036 -0.00330 0.00059 -0.00309 2.11824 A3 2.04788 -0.00103 0.00370 -0.00381 0.00060 2.04848 A4 2.11961 0.00049 0.00311 0.00184 0.00305 2.12267 A5 2.11956 0.00050 0.00300 0.00185 0.00296 2.12252 A6 2.03104 -0.00079 0.00423 0.00045 0.00333 2.03437 A7 2.11384 0.00067 -0.00041 0.00331 0.00252 2.11636 A8 2.12132 0.00036 -0.00325 0.00060 -0.00304 2.11828 A9 2.04790 -0.00103 0.00372 -0.00382 0.00062 2.04852 A10 2.13219 0.00155 -0.00202 0.00723 0.00337 2.13557 A11 2.04057 -0.00047 0.01436 0.00287 0.01407 2.05463 A12 2.04059 -0.00047 0.01441 0.00288 0.01412 2.05471 A13 2.09348 0.00116 0.00190 0.00921 0.01058 2.10406 A14 2.00997 0.00008 0.00924 0.00355 0.01142 2.02139 A15 2.01816 -0.00063 0.01212 -0.00024 0.01053 2.02868 A16 2.09345 0.00116 0.00187 0.00921 0.01055 2.10400 A17 2.01822 -0.00064 0.01227 -0.00027 0.01066 2.02887 A18 2.00987 0.00008 0.00911 0.00358 0.01132 2.02119 D1 -3.02844 -0.00063 -0.00829 -0.01295 -0.02139 -3.04983 D2 -0.29202 0.00093 0.05941 0.02357 0.08319 -0.20884 D3 0.13023 -0.00097 -0.01132 -0.01866 -0.03014 0.10008 D4 2.86664 0.00059 0.05638 0.01786 0.07443 2.94108 D5 -2.93028 -0.00060 -0.01063 -0.01352 -0.02425 -2.95453 D6 -0.39415 0.00017 0.03016 0.00726 0.03758 -0.35657 D7 0.19416 -0.00026 -0.00755 -0.00776 -0.01543 0.17874 D8 2.73029 0.00051 0.03324 0.01303 0.04640 2.77669 D9 2.80866 0.00074 -0.02779 0.00859 -0.01908 2.78958 D10 0.27523 -0.00028 -0.06769 -0.01356 -0.08144 0.19378 D11 -0.50298 0.00206 0.02502 0.03567 0.06084 -0.44215 D12 -3.03641 0.00104 -0.01488 0.01352 -0.00153 -3.03794 D13 -2.80866 -0.00074 0.02785 -0.00858 0.01914 -2.78952 D14 -0.27539 0.00028 0.06769 0.01359 0.08148 -0.19392 D15 0.50298 -0.00206 -0.02498 -0.03565 -0.06077 0.44220 D16 3.03624 -0.00104 0.01487 -0.01349 0.00156 3.03780 D17 3.02837 0.00063 0.00829 0.01297 0.02141 3.04978 D18 0.29196 -0.00093 -0.05940 -0.02355 -0.08316 0.20880 D19 -0.13023 0.00097 0.01136 0.01867 0.03021 -0.10002 D20 -2.86663 -0.00059 -0.05632 -0.01784 -0.07436 -2.94100 D21 2.93035 0.00060 0.01058 0.01349 0.02416 2.95452 D22 0.39434 -0.00017 -0.03025 -0.00729 -0.03769 0.35665 D23 -0.19416 0.00026 0.00746 0.00773 0.01530 -0.17886 D24 -2.73018 -0.00051 -0.03338 -0.01305 -0.04656 -2.77673 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000908 0.000300 NO Maximum Displacement 0.074661 0.001800 NO RMS Displacement 0.018182 0.001200 NO Predicted change in Energy=-3.797778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.740349 0.479295 0.151686 2 1 0 -2.325560 1.505519 0.258678 3 5 0 0.971020 -1.148851 -0.520692 4 1 0 2.056821 -1.149368 -0.998583 5 5 0 -1.740807 -2.775408 0.153538 6 1 0 -2.326383 -3.801297 0.261755 7 15 0 -2.635702 -1.147919 0.174991 8 1 0 -3.990691 -1.147438 0.579632 9 15 0 0.107867 0.435771 -0.059656 10 1 0 0.703490 1.632359 -0.528098 11 15 0 0.107445 -2.732708 -0.057745 12 1 0 0.702460 -3.930146 -0.524779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.186194 0.000000 3 B 3.233337 4.303549 0.000000 4 H 4.288842 5.275831 1.186316 0.000000 5 B 3.254703 4.321959 3.233308 4.288749 0.000000 6 H 4.321923 5.306818 4.303552 5.275762 1.186195 7 P 1.857424 2.672812 3.673202 4.837050 1.857422 8 H 2.809526 3.148628 5.082252 6.250054 2.809594 9 P 1.860769 2.677175 1.862421 2.681916 3.711431 10 H 2.786398 3.132132 2.794057 3.129036 5.086023 11 P 3.711491 4.897163 1.862441 2.681830 1.860779 12 H 5.086068 6.271297 2.794234 3.129139 2.786232 6 7 8 9 10 6 H 0.000000 7 P 2.672756 0.000000 8 H 3.148640 1.414118 0.000000 9 P 4.897104 3.176523 4.439980 0.000000 10 H 6.271254 4.401645 5.566837 1.416343 0.000000 11 P 2.677215 3.176566 4.440050 3.168479 4.430610 12 H 3.131953 4.401567 5.566763 4.430701 5.562506 11 12 11 P 0.000000 12 H 1.416341 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.628550 0.934997 -0.027032 2 1 0 -2.655379 1.528631 -0.043665 3 5 0 0.002329 -1.845697 0.222853 4 1 0 0.003858 -2.991903 0.528720 5 5 0 1.626151 0.939096 -0.026957 6 1 0 2.651434 1.535399 -0.043588 7 15 0 -0.002320 1.825028 0.088053 8 1 0 -0.004139 3.226018 -0.104181 9 15 0 -1.583064 -0.923730 -0.101368 10 1 0 -2.779178 -1.585336 0.269597 11 15 0 1.585413 -0.919746 -0.101406 12 1 0 2.783323 -1.578062 0.269612 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0729632 2.0592623 1.0409013 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 354.7221108934 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61905931 A.U. after 12 cycles Convg = 0.6546D-08 -V/T = 2.0040 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 5 -0.002039037 0.000864643 -0.000091231 2 1 0.000219202 -0.000242922 0.000021392 3 5 0.001059122 -0.000013193 -0.000247127 4 1 0.000681820 0.000006877 0.002156372 5 5 -0.002043069 -0.000862025 -0.000081831 6 1 0.000222214 0.000240525 0.000018364 7 15 0.003558189 0.000005575 0.003078751 8 1 0.000967043 -0.000002173 -0.001007159 9 15 -0.000752598 -0.001298224 -0.002132660 10 1 -0.000555079 -0.001027829 0.000210101 11 15 -0.000774645 0.001294893 -0.002130643 12 1 -0.000543161 0.001033855 0.000205670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003558189 RMS 0.001256879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002232652 RMS 0.000988872 Search for a local minimum. Step number 11 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 9 10 11 DE= -5.79D-04 DEPred=-3.80D-04 R= 1.53D+00 SS= 1.41D+00 RLast= 2.44D-01 DXNew= 4.0363D+00 7.3051D-01 Trust test= 1.53D+00 RLast= 2.44D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00482 0.02257 0.07051 0.07055 0.07060 Eigenvalues --- 0.07069 0.07356 0.07399 0.08145 0.14734 Eigenvalues --- 0.14825 0.15628 0.15962 0.15990 0.16000 Eigenvalues --- 0.21723 0.21811 0.23949 0.25637 0.25638 Eigenvalues --- 0.26185 0.26186 0.26188 0.27105 0.35247 Eigenvalues --- 1.13238 1.14096 1.24195 1.24774 1.25378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-1.49235210D-04. DIIS coeffs: 3.06505 -2.63374 0.56869 Iteration 1 RMS(Cart)= 0.03149292 RMS(Int)= 0.00241650 Iteration 2 RMS(Cart)= 0.00221090 RMS(Int)= 0.00173077 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00173077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.24158 -0.00032 -0.00025 -0.00071 -0.00096 2.24062 R2 3.51002 -0.00146 -0.01632 -0.00043 -0.01628 3.49374 R3 3.51634 -0.00030 -0.00638 0.00136 -0.00503 3.51131 R4 2.24181 -0.00024 -0.00122 -0.00021 -0.00143 2.24038 R5 3.51947 -0.00091 -0.01201 0.00038 -0.01208 3.50738 R6 3.51950 -0.00092 -0.01199 0.00038 -0.01206 3.50744 R7 2.24158 -0.00032 -0.00025 -0.00071 -0.00096 2.24063 R8 3.51002 -0.00146 -0.01628 -0.00043 -0.01624 3.49378 R9 3.51636 -0.00031 -0.00641 0.00136 -0.00506 3.51130 R10 2.67230 -0.00121 -0.00334 -0.00072 -0.00406 2.66823 R11 2.67650 -0.00117 -0.00343 -0.00076 -0.00419 2.67231 R12 2.67650 -0.00117 -0.00343 -0.00076 -0.00418 2.67231 A1 2.11644 0.00097 0.00569 0.00300 0.00824 2.12468 A2 2.11824 0.00082 -0.00311 0.00220 -0.00137 2.11687 A3 2.04848 -0.00179 -0.00243 -0.00516 -0.00691 2.04157 A4 2.12267 0.00061 0.00322 0.00092 0.00291 2.12558 A5 2.12252 0.00062 0.00313 0.00097 0.00287 2.12539 A6 2.03437 -0.00122 0.00267 -0.00158 -0.00244 2.03193 A7 2.11636 0.00098 0.00561 0.00304 0.00820 2.12456 A8 2.11828 0.00082 -0.00304 0.00218 -0.00132 2.11696 A9 2.04852 -0.00180 -0.00241 -0.00518 -0.00692 2.04160 A10 2.13557 0.00223 0.00897 0.00784 0.01264 2.14821 A11 2.05463 -0.00093 0.01480 0.00187 0.01041 2.06504 A12 2.05471 -0.00093 0.01487 0.00187 0.01048 2.06519 A13 2.10406 0.00164 0.01997 0.00856 0.02559 2.12965 A14 2.02139 -0.00020 0.01442 0.00430 0.01627 2.03767 A15 2.02868 -0.00090 0.00972 0.00313 0.01062 2.03930 A16 2.10400 0.00164 0.01994 0.00858 0.02559 2.12959 A17 2.02887 -0.00092 0.00983 0.00305 0.01066 2.03953 A18 2.02119 -0.00019 0.01434 0.00437 0.01626 2.03745 D1 -3.04983 -0.00057 -0.03595 -0.01374 -0.05048 -3.10031 D2 -0.20884 0.00065 0.11285 0.03087 0.14375 -0.06509 D3 0.10008 -0.00093 -0.05102 -0.01965 -0.07124 0.02884 D4 2.94108 0.00029 0.09778 0.02496 0.12299 3.06406 D5 -2.95453 -0.00037 -0.03953 -0.00975 -0.05020 -3.00473 D6 -0.35657 0.00035 0.04769 0.02197 0.06981 -0.28677 D7 0.17874 0.00000 -0.02437 -0.00383 -0.02950 0.14924 D8 2.77669 0.00072 0.06284 0.02789 0.09052 2.86721 D9 2.78958 0.00155 -0.01183 0.02468 0.01305 2.80263 D10 0.19378 0.00062 -0.10104 -0.00752 -0.10875 0.08503 D11 -0.44215 0.00159 0.10081 0.02851 0.12898 -0.31317 D12 -3.03794 0.00066 0.01160 -0.00369 0.00718 -3.03076 D13 -2.78952 -0.00155 0.01191 -0.02467 -0.01296 -2.80247 D14 -0.19392 -0.00062 0.10110 0.00757 0.10885 -0.08506 D15 0.44220 -0.00159 -0.10072 -0.02850 -0.12888 0.31333 D16 3.03780 -0.00065 -0.01153 0.00373 -0.00707 3.03073 D17 3.04978 0.00057 0.03600 0.01376 0.05055 3.10033 D18 0.20880 -0.00065 -0.11281 -0.03085 -0.14368 0.06512 D19 -0.10002 0.00093 0.05111 0.01966 0.07133 -0.02869 D20 -2.94100 -0.00029 -0.09769 -0.02495 -0.12290 -3.06390 D21 2.95452 0.00036 0.03940 0.00972 0.05004 3.00455 D22 0.35665 -0.00035 -0.04783 -0.02199 -0.06997 0.28667 D23 -0.17886 0.00000 0.02420 0.00381 0.02931 -0.14956 D24 -2.77673 -0.00071 -0.06303 -0.02789 -0.09070 -2.86744 Item Value Threshold Converged? Maximum Force 0.002233 0.000450 NO RMS Force 0.000989 0.000300 NO Maximum Displacement 0.149366 0.001800 NO RMS Displacement 0.031219 0.001200 NO Predicted change in Energy=-3.813933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.746472 0.477348 0.152000 2 1 0 -2.326275 1.505908 0.260373 3 5 0 0.991041 -1.148824 -0.493034 4 1 0 2.070115 -1.149374 -0.984107 5 5 0 -1.746920 -2.773477 0.153754 6 1 0 -2.327140 -3.801687 0.263233 7 15 0 -2.621868 -1.147878 0.254032 8 1 0 -4.003206 -1.147420 0.546542 9 15 0 0.092634 0.429126 -0.108621 10 1 0 0.708217 1.632166 -0.525159 11 15 0 0.092229 -2.726102 -0.106663 12 1 0 0.707254 -3.929975 -0.521621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.185685 0.000000 3 B 3.248767 4.315068 0.000000 4 H 4.301547 5.284647 1.185561 0.000000 5 B 3.250826 4.319740 3.248733 4.301419 0.000000 6 H 4.319687 5.307596 4.315083 5.284551 1.185688 7 P 1.848807 2.670205 3.689339 4.852597 1.848827 8 H 2.808626 3.151846 5.101296 6.263235 2.808766 9 P 1.858107 2.673338 1.856027 2.677418 3.702630 10 H 2.796006 3.137060 2.795519 3.130873 5.089039 11 P 3.702678 4.888127 1.856058 2.677315 1.858099 12 H 5.089110 6.273965 2.795738 3.130979 2.795817 6 7 8 9 10 6 H 0.000000 7 P 2.670141 0.000000 8 H 3.151919 1.411969 0.000000 9 P 4.888083 3.160218 4.437413 0.000000 10 H 6.273891 4.407408 5.574239 1.414126 0.000000 11 P 2.673397 3.160256 4.437511 3.155228 4.421434 12 H 3.136878 4.407352 5.574228 4.421548 5.562142 11 12 11 P 0.000000 12 H 1.414127 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.631985 0.929483 -0.006086 2 1 0 -2.664515 1.512330 -0.010462 3 5 0 0.013101 -1.867955 0.143997 4 1 0 0.021273 -3.017001 0.435853 5 5 0 1.618762 0.952266 -0.005904 6 1 0 2.642949 1.549659 -0.010138 7 15 0 -0.012788 1.820088 0.049709 8 1 0 -0.022787 3.231372 0.006888 9 15 0 -1.571144 -0.926318 -0.075829 10 1 0 -2.769719 -1.614169 0.224221 11 15 0 1.584007 -0.904188 -0.075909 12 1 0 2.792284 -1.574899 0.224039 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0804812 2.0791427 1.0439182 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 355.6847846790 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.61986784 A.U. after 13 cycles Convg = 0.7044D-08 -V/T = 2.0040 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 5 -0.000328318 0.002704065 0.000735164 2 1 -0.000041425 -0.000279898 -0.000589082 3 5 -0.000711728 -0.000020101 -0.004642122 4 1 0.001638384 0.000008513 0.003921701 5 5 -0.000341842 -0.002698268 0.000747142 6 1 -0.000036409 0.000275101 -0.000590473 7 15 0.001304911 0.000001952 0.001762640 8 1 0.000687363 -0.000002195 -0.000114259 9 15 -0.000628820 -0.000664424 -0.001070612 10 1 -0.000451219 -0.000565098 0.000456340 11 15 -0.000646964 0.000666119 -0.001061169 12 1 -0.000443934 0.000574233 0.000444729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004642122 RMS 0.001370437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002491642 RMS 0.000900899 Search for a local minimum. Step number 12 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 11 12 DE= -8.09D-04 DEPred=-3.81D-04 R= 2.12D+00 SS= 1.41D+00 RLast= 4.25D-01 DXNew= 4.0363D+00 1.2754D+00 Trust test= 2.12D+00 RLast= 4.25D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00384 0.01869 0.07051 0.07052 0.07058 Eigenvalues --- 0.07062 0.07208 0.07254 0.08068 0.15214 Eigenvalues --- 0.15225 0.15951 0.15997 0.15999 0.16003 Eigenvalues --- 0.21820 0.21822 0.23173 0.25634 0.25638 Eigenvalues --- 0.26182 0.26185 0.26207 0.26885 0.30438 Eigenvalues --- 1.13654 1.14094 1.24595 1.25073 1.25380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.40774860D-04. DIIS coeffs: 4.30184 -10.73449 9.24241 -1.80977 Matrix for removal 3 Erem= -1096.61905931004 Crem=-0.107D+02 En-DIIS coeffs: 4.30184 -10.73449 9.24241 -1.80977 Iteration 1 RMS(Cart)= 0.04038902 RMS(Int)= 0.00468974 Iteration 2 RMS(Cart)= 0.00166081 RMS(Int)= 0.00448192 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00448192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.24062 -0.00028 -0.00270 0.00061 -0.00209 2.23853 R2 3.49374 0.00078 0.00622 0.00027 0.00546 3.49920 R3 3.51131 -0.00045 0.00598 -0.00066 0.00536 3.51668 R4 2.24038 -0.00013 -0.00050 -0.00029 -0.00080 2.23959 R5 3.50738 0.00015 0.00392 -0.00028 0.00463 3.51201 R6 3.50744 0.00014 0.00392 -0.00030 0.00461 3.51206 R7 2.24063 -0.00028 -0.00271 0.00063 -0.00208 2.23855 R8 3.49378 0.00077 0.00622 0.00026 0.00544 3.49922 R9 3.51130 -0.00045 0.00598 -0.00066 0.00535 3.51665 R10 2.66823 -0.00070 -0.00222 0.00181 -0.00041 2.66782 R11 2.67231 -0.00081 -0.00232 -0.00077 -0.00309 2.66922 R12 2.67231 -0.00081 -0.00231 -0.00080 -0.00311 2.66920 A1 2.12468 0.00070 0.00688 -0.00299 0.00527 2.12994 A2 2.11687 0.00094 0.00803 -0.00170 0.00774 2.12461 A3 2.04157 -0.00165 -0.01561 0.00470 -0.01323 2.02834 A4 2.12558 0.00037 -0.00328 -0.00369 0.00065 2.12623 A5 2.12539 0.00038 -0.00305 -0.00375 0.00082 2.12621 A6 2.03193 -0.00071 -0.01941 0.00737 -0.00128 2.03065 A7 2.12456 0.00071 0.00705 -0.00299 0.00545 2.13001 A8 2.11696 0.00094 0.00794 -0.00167 0.00769 2.12465 A9 2.04160 -0.00166 -0.01569 0.00466 -0.01336 2.02824 A10 2.14821 0.00178 0.01031 -0.00369 0.01733 2.16554 A11 2.06504 -0.00086 -0.02483 0.00218 -0.00636 2.05868 A12 2.06519 -0.00086 -0.02489 0.00219 -0.00642 2.05877 A13 2.12965 0.00121 0.01183 -0.00152 0.01571 2.14536 A14 2.03767 -0.00032 -0.00199 0.00475 0.00804 2.04570 A15 2.03930 -0.00050 -0.00493 0.00398 0.00418 2.04348 A16 2.12959 0.00122 0.01193 -0.00147 0.01586 2.14545 A17 2.03953 -0.00052 -0.00529 0.00405 0.00388 2.04341 A18 2.03745 -0.00031 -0.00171 0.00456 0.00814 2.04559 D1 -3.10031 -0.00045 -0.03384 -0.01285 -0.04578 3.13710 D2 -0.06509 0.00010 0.04387 -0.00515 0.03875 -0.02634 D3 0.02884 -0.00064 -0.04689 -0.01277 -0.05892 -0.03008 D4 3.06406 -0.00010 0.03083 -0.00507 0.02560 3.08967 D5 -3.00473 -0.00008 -0.01910 -0.01241 -0.03012 -3.03485 D6 -0.28677 0.00082 0.04639 0.00755 0.05344 -0.23333 D7 0.14924 0.00011 -0.00656 -0.01248 -0.01700 0.13224 D8 2.86721 0.00101 0.05893 0.00748 0.06656 2.93376 D9 2.80263 0.00249 0.09716 0.03142 0.12840 2.93103 D10 0.08503 0.00155 0.03260 0.01127 0.04407 0.12911 D11 -0.31317 0.00062 0.05267 0.03452 0.08776 -0.22541 D12 -3.03076 -0.00033 -0.01189 0.01437 0.00343 -3.02733 D13 -2.80247 -0.00249 -0.09716 -0.03143 -0.12842 -2.93089 D14 -0.08506 -0.00155 -0.03248 -0.01151 -0.04422 -0.12928 D15 0.31333 -0.00062 -0.05267 -0.03453 -0.08778 0.22555 D16 3.03073 0.00032 0.01201 -0.01461 -0.00357 3.02716 D17 3.10033 0.00046 0.03393 0.01286 0.04585 -3.13700 D18 0.06512 -0.00009 -0.04383 0.00516 -0.03868 0.02644 D19 -0.02869 0.00064 0.04686 0.01275 0.05888 0.03019 D20 -3.06390 0.00009 -0.03089 0.00505 -0.02566 -3.08956 D21 3.00455 0.00008 0.01903 0.01242 0.03007 3.03462 D22 0.28667 -0.00082 -0.04638 -0.00736 -0.05326 0.23341 D23 -0.14956 -0.00011 0.00659 0.01252 0.01707 -0.13248 D24 -2.86744 -0.00100 -0.05882 -0.00727 -0.06626 -2.93370 Item Value Threshold Converged? Maximum Force 0.002492 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.182010 0.001800 NO RMS Displacement 0.040224 0.001200 NO Predicted change in Energy=-5.247359D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.757305 0.487428 0.139625 2 1 0 -2.339774 1.513449 0.245629 3 5 0 0.998781 -1.148865 -0.495028 4 1 0 2.116945 -1.149315 -0.887792 5 5 0 -1.757874 -2.783635 0.141532 6 1 0 -2.340659 -3.809374 0.248627 7 15 0 -2.610433 -1.147853 0.303343 8 1 0 -3.991788 -1.147374 0.594710 9 15 0 0.078545 0.430563 -0.159600 10 1 0 0.708069 1.635470 -0.543043 11 15 0 0.078006 -2.727573 -0.157573 12 1 0 0.707100 -3.933113 -0.539701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184579 0.000000 3 B 3.267453 4.333872 0.000000 4 H 4.329472 5.313879 1.185139 0.000000 5 B 3.271063 4.337554 3.267542 4.329519 0.000000 6 H 4.337590 5.322824 4.333957 5.313905 1.184587 7 P 1.851695 2.675653 3.696460 4.875131 1.851708 8 H 2.805814 3.151347 5.108161 6.286051 2.805903 9 P 1.860945 2.680508 1.858478 2.679804 3.714052 10 H 2.803945 3.150594 2.799882 3.139874 5.106663 11 P 3.713883 4.898419 1.858500 2.679812 1.860931 12 H 5.106462 6.290089 2.799840 3.139802 2.803832 6 7 8 9 10 6 H 0.000000 7 P 2.675718 0.000000 8 H 3.151547 1.411750 0.000000 9 P 4.898598 3.152192 4.430179 0.000000 10 H 6.290294 4.413129 5.579190 1.412490 0.000000 11 P 2.680528 3.152089 4.430145 3.158137 4.425123 12 H 3.150493 4.412983 5.579138 4.425067 5.568584 11 12 11 P 0.000000 12 H 1.412482 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.628857 0.958599 0.013351 2 1 0 -2.650576 1.557944 0.023466 3 5 0 -0.013099 -1.880248 0.094117 4 1 0 -0.021232 -3.053813 0.259142 5 5 0 1.642128 0.935875 0.013459 6 1 0 2.672119 1.520904 0.023738 7 15 0 0.012659 1.815413 0.021666 8 1 0 0.022398 3.227062 0.007852 9 15 0 -1.585399 -0.900599 -0.054545 10 1 0 -2.795427 -1.584540 0.196819 11 15 0 1.572662 -0.922512 -0.054625 12 1 0 2.773022 -1.623207 0.196909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0836499 2.0737515 1.0412171 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 355.4329433630 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62085731 A.U. after 12 cycles Convg = 0.6699D-08 -V/T = 2.0040 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 5 0.002078204 0.000037639 0.000707287 2 1 -0.000204704 -0.000064072 -0.000498726 3 5 -0.001575779 0.000001106 -0.001273344 4 1 0.000433070 -0.000000845 0.001617814 5 5 0.002069312 -0.000024562 0.000710395 6 1 -0.000200647 0.000069573 -0.000496959 7 15 0.000170573 0.000003049 0.000809783 8 1 0.000391923 -0.000004568 -0.000259007 9 15 -0.001555164 -0.001583032 -0.001375421 10 1 -0.000034979 -0.000131092 0.000722162 11 15 -0.001546413 0.001567400 -0.001391383 12 1 -0.000025396 0.000129405 0.000727399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002078204 RMS 0.000953014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002041318 RMS 0.000624356 Search for a local minimum. Step number 13 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 12 13 DE= -9.89D-04 DEPred=-5.25D-04 R= 1.89D+00 SS= 1.41D+00 RLast= 2.94D-01 DXNew= 4.0363D+00 8.8195D-01 Trust test= 1.89D+00 RLast= 2.94D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00336 0.01409 0.02781 0.07051 0.07052 Eigenvalues --- 0.07059 0.07077 0.07178 0.07221 0.15446 Eigenvalues --- 0.15487 0.15962 0.15996 0.15998 0.15999 Eigenvalues --- 0.21847 0.21871 0.23166 0.25633 0.25638 Eigenvalues --- 0.26184 0.26185 0.26234 0.27556 0.30316 Eigenvalues --- 1.13339 1.14222 1.23777 1.25210 1.25381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.75128976D-05. DIIS coeffs: 0.98465 2.89588 -9.51514 8.43427 -1.79965 Matrix for removal 2 Erem= -1096.61847998680 Crem= 0.000D+00 En-DIIS coeffs: 0.88292 0.00000 0.00000 0.00000 0.11708 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.04336491 RMS(Int)= 0.00205384 Iteration 2 RMS(Cart)= 0.00286752 RMS(Int)= 0.00066462 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00066461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23853 0.00000 0.00009 -0.00222 -0.00213 2.23640 R2 3.49920 -0.00039 0.00298 -0.01410 -0.01105 3.48814 R3 3.51668 -0.00204 0.00009 -0.00816 -0.00808 3.50860 R4 2.23959 -0.00013 0.00022 -0.00241 -0.00218 2.23740 R5 3.51201 -0.00152 0.00193 -0.01415 -0.01229 3.49972 R6 3.51206 -0.00152 0.00192 -0.01415 -0.01229 3.49977 R7 2.23855 -0.00001 0.00009 -0.00225 -0.00216 2.23639 R8 3.49922 -0.00039 0.00297 -0.01408 -0.01104 3.48818 R9 3.51665 -0.00203 0.00010 -0.00820 -0.00810 3.50855 R10 2.66782 -0.00044 0.00018 -0.00481 -0.00463 2.66319 R11 2.66922 -0.00032 0.00052 -0.00669 -0.00617 2.66305 R12 2.66920 -0.00032 0.00052 -0.00667 -0.00615 2.66305 A1 2.12994 0.00000 -0.00181 0.00904 0.00726 2.13720 A2 2.12461 0.00031 0.00029 0.00764 0.00792 2.13253 A3 2.02834 -0.00031 0.00153 -0.01720 -0.01571 2.01263 A4 2.12623 0.00014 -0.00141 0.00600 0.00586 2.13209 A5 2.12621 0.00014 -0.00139 0.00603 0.00591 2.13212 A6 2.03065 -0.00029 -0.00082 -0.01160 -0.01174 2.01891 A7 2.13001 0.00000 -0.00181 0.00910 0.00733 2.13734 A8 2.12465 0.00030 0.00027 0.00758 0.00785 2.13250 A9 2.02824 -0.00030 0.00154 -0.01720 -0.01570 2.01253 A10 2.16554 -0.00008 -0.00349 0.01757 0.01347 2.17900 A11 2.05868 0.00005 -0.00505 -0.00652 -0.01208 2.04660 A12 2.05877 0.00004 -0.00507 -0.00662 -0.01219 2.04658 A13 2.14536 0.00053 -0.00646 0.02999 0.02171 2.16707 A14 2.04570 -0.00015 -0.00607 0.01497 0.00733 2.05303 A15 2.04348 -0.00013 -0.00544 0.01296 0.00607 2.04955 A16 2.14545 0.00051 -0.00647 0.03000 0.02171 2.16716 A17 2.04341 -0.00013 -0.00546 0.01278 0.00588 2.04929 A18 2.04559 -0.00014 -0.00604 0.01517 0.00756 2.05315 D1 3.13710 -0.00019 0.01547 -0.08086 -0.06591 3.07119 D2 -0.02634 0.00004 -0.04324 0.16303 0.11964 0.09330 D3 -0.03008 -0.00007 0.02108 -0.10374 -0.08291 -0.11299 D4 3.08967 0.00016 -0.03762 0.14014 0.10264 -3.09088 D5 -3.03485 0.00003 0.01441 -0.06210 -0.04818 -3.08303 D6 -0.23333 0.00082 -0.02499 0.13612 0.11096 -0.12236 D7 0.13224 -0.00009 0.00879 -0.03931 -0.03122 0.10103 D8 2.93376 0.00070 -0.03061 0.15891 0.12793 3.06169 D9 2.93103 0.00119 -0.00865 0.13936 0.13086 3.06189 D10 0.12911 0.00040 0.03093 -0.05899 -0.02821 0.10089 D11 -0.22541 0.00030 -0.03761 0.17156 0.13364 -0.09177 D12 -3.02733 -0.00049 0.00198 -0.02679 -0.02543 -3.05277 D13 -2.93089 -0.00119 0.00862 -0.13932 -0.13085 -3.06175 D14 -0.12928 -0.00040 -0.03093 0.05901 0.02822 -0.10106 D15 0.22555 -0.00030 0.03758 -0.17152 -0.13363 0.09191 D16 3.02716 0.00049 -0.00197 0.02681 0.02544 3.05260 D17 -3.13700 0.00019 -0.01549 0.08094 0.06597 -3.07104 D18 0.02644 -0.00004 0.04322 -0.16296 -0.11959 -0.09315 D19 0.03019 0.00007 -0.02110 0.10377 0.08292 0.11311 D20 -3.08956 -0.00016 0.03760 -0.14012 -0.10263 3.09100 D21 3.03462 -0.00002 -0.01437 0.06196 0.04811 3.08273 D22 0.23341 -0.00082 0.02502 -0.13617 -0.11099 0.12241 D23 -0.13248 0.00009 -0.00874 0.03923 0.03120 -0.10129 D24 -2.93370 -0.00070 0.03064 -0.15890 -0.12790 -3.06160 Item Value Threshold Converged? Maximum Force 0.002041 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.153572 0.001800 NO RMS Displacement 0.043239 0.001200 NO Predicted change in Energy=-4.486246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.764708 0.488069 0.130977 2 1 0 -2.347961 1.512298 0.237435 3 5 0 1.003231 -1.148911 -0.499680 4 1 0 2.146271 -1.149305 -0.808348 5 5 0 -1.765329 -2.784251 0.132902 6 1 0 -2.348877 -3.808195 0.240382 7 15 0 -2.581304 -1.147777 0.384610 8 1 0 -3.973753 -1.147396 0.601898 9 15 0 0.054437 0.419210 -0.233981 10 1 0 0.707279 1.631662 -0.533435 11 15 0 0.053850 -2.716354 -0.231930 12 1 0 0.706474 -3.929241 -0.530100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.183454 0.000000 3 B 3.277029 4.342333 0.000000 4 H 4.342704 5.326904 1.183983 0.000000 5 B 3.272320 4.337132 3.277105 4.342765 0.000000 6 H 4.337177 5.320493 4.342362 5.326901 1.183444 7 P 1.845846 2.674342 3.692000 4.875768 1.845866 8 H 2.788618 3.138471 5.097435 6.280405 2.788618 9 P 1.856670 2.681155 1.851975 2.676921 3.702474 10 H 2.803563 3.153249 2.796482 3.143255 5.104711 11 P 3.702321 4.885744 1.851997 2.676961 1.856643 12 H 5.104546 6.287212 2.796288 3.143005 2.803637 6 7 8 9 10 6 H 0.000000 7 P 2.674443 0.000000 8 H 3.138593 1.409300 0.000000 9 P 4.885887 3.128136 4.402189 0.000000 10 H 6.287362 4.402597 5.560953 1.409224 0.000000 11 P 2.681099 3.128034 4.402100 3.135565 4.407167 12 H 3.153326 4.402582 5.560990 4.407025 5.560904 11 12 11 P 0.000000 12 H 1.409226 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.626028 0.967773 0.037063 2 1 0 -2.643799 1.571005 0.065613 3 5 0 -0.019884 -1.888621 0.021901 4 1 0 -0.032329 -3.071852 0.062225 5 5 0 1.646111 0.933372 0.037181 6 1 0 2.676398 1.514940 0.065961 7 15 0 0.018993 1.802900 -0.023067 8 1 0 0.033774 3.208173 0.082373 9 15 0 -1.577227 -0.887326 -0.021693 10 1 0 -2.797312 -1.578025 0.120578 11 15 0 1.558166 -0.920250 -0.021783 12 1 0 2.763283 -1.636714 0.120658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1014674 2.0954126 1.0497772 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.8391438143 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62128842 A.U. after 13 cycles Convg = 0.5794D-08 -V/T = 2.0040 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 5 0.004219937 0.000197491 0.000859451 2 1 -0.000345070 0.000164301 -0.000589140 3 5 -0.001424277 0.000007730 0.000025431 4 1 0.000105177 -0.000003803 0.000021908 5 5 0.004215181 -0.000182710 0.000857010 6 1 -0.000349505 -0.000163489 -0.000582376 7 15 -0.004870298 -0.000000342 -0.000328424 8 1 -0.000864164 -0.000003344 0.000588776 9 15 -0.000929213 0.001263695 -0.001027978 10 1 0.000573015 0.000844657 0.000606106 11 15 -0.000895094 -0.001280320 -0.001033767 12 1 0.000564312 -0.000843866 0.000603004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004870298 RMS 0.001442353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002595784 RMS 0.000919811 Search for a local minimum. Step number 14 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 13 14 DE= -4.31D-04 DEPred=-4.49D-04 R= 9.61D-01 SS= 1.41D+00 RLast= 4.61D-01 DXNew= 4.0363D+00 1.3821D+00 Trust test= 9.61D-01 RLast= 4.61D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00441 0.01399 0.02761 0.07053 0.07056 Eigenvalues --- 0.07057 0.07076 0.07085 0.07228 0.15775 Eigenvalues --- 0.15845 0.15897 0.15955 0.15991 0.15999 Eigenvalues --- 0.21889 0.21919 0.23651 0.25634 0.25638 Eigenvalues --- 0.26185 0.26188 0.26235 0.28684 0.32636 Eigenvalues --- 1.13373 1.14133 1.23948 1.25313 1.25363 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.50069820D-05. DIIS coeffs: 1.26905 -0.14663 -1.93315 4.15507 -2.34433 Iteration 1 RMS(Cart)= 0.01309837 RMS(Int)= 0.00194999 Iteration 2 RMS(Cart)= 0.00019751 RMS(Int)= 0.00194426 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00194426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23640 0.00026 0.00183 -0.00016 0.00167 2.23807 R2 3.48814 0.00260 0.00524 0.00046 0.00524 3.49338 R3 3.50860 -0.00095 0.00137 -0.00152 -0.00013 3.50846 R4 2.23740 0.00010 0.00098 -0.00043 0.00055 2.23795 R5 3.49972 0.00050 0.00388 -0.00096 0.00336 3.50308 R6 3.49977 0.00050 0.00388 -0.00096 0.00335 3.50312 R7 2.23639 0.00026 0.00182 -0.00016 0.00167 2.23805 R8 3.48818 0.00259 0.00523 0.00046 0.00523 3.49341 R9 3.50855 -0.00094 0.00137 -0.00151 -0.00012 3.50843 R10 2.66319 0.00094 0.00457 -0.00128 0.00329 2.66648 R11 2.66305 0.00086 0.00393 -0.00052 0.00341 2.66645 R12 2.66305 0.00086 0.00392 -0.00053 0.00339 2.66645 A1 2.13720 -0.00092 -0.00625 -0.00035 -0.00752 2.12968 A2 2.13253 -0.00070 -0.00169 -0.00116 -0.00369 2.12884 A3 2.01263 0.00164 0.00807 0.00166 0.01167 2.02430 A4 2.13209 -0.00069 0.00355 0.00044 -0.00353 2.12856 A5 2.13212 -0.00070 0.00344 0.00047 -0.00361 2.12851 A6 2.01891 0.00138 0.00890 -0.00089 0.00662 2.02553 A7 2.13734 -0.00094 -0.00630 -0.00043 -0.00765 2.12968 A8 2.13250 -0.00070 -0.00168 -0.00118 -0.00371 2.12879 A9 2.01253 0.00165 0.00812 0.00177 0.01182 2.02435 A10 2.17900 -0.00246 -0.00924 -0.00304 -0.01259 2.16641 A11 2.04660 0.00127 0.01009 0.00178 0.00922 2.05582 A12 2.04658 0.00126 0.01007 0.00169 0.00911 2.05568 A13 2.16707 -0.00107 -0.01376 0.00068 -0.00915 2.15792 A14 2.05303 0.00050 0.00026 0.00232 0.00202 2.05505 A15 2.04955 0.00063 0.00759 -0.00247 0.00429 2.05385 A16 2.16716 -0.00109 -0.01380 0.00056 -0.00930 2.15786 A17 2.04929 0.00065 0.00775 -0.00246 0.00446 2.05376 A18 2.05315 0.00051 0.00013 0.00244 0.00201 2.05515 D1 3.07119 0.00018 0.01792 -0.00191 0.01761 3.08880 D2 0.09330 -0.00044 -0.02834 -0.00531 -0.03334 0.05996 D3 -0.11299 0.00061 0.02880 0.00214 0.03178 -0.08122 D4 -3.09088 -0.00001 -0.01745 -0.00127 -0.01917 -3.11005 D5 -3.08303 0.00024 0.01742 -0.00032 0.01868 -3.06435 D6 -0.12236 0.00074 -0.00190 0.00293 0.00138 -0.12099 D7 0.10103 -0.00018 0.00677 -0.00437 0.00462 0.10564 D8 3.06169 0.00032 -0.01255 -0.00112 -0.01268 3.04901 D9 3.06189 0.00026 -0.01742 0.00528 -0.01219 3.04970 D10 0.10089 -0.00023 0.00379 0.00158 0.00531 0.10620 D11 -0.09177 -0.00006 -0.04422 0.00675 -0.03617 -0.12794 D12 -3.05277 -0.00055 -0.02301 0.00305 -0.01867 -3.07143 D13 -3.06175 -0.00027 0.01741 -0.00532 0.01213 -3.04961 D14 -0.10106 0.00022 -0.00392 -0.00153 -0.00535 -0.10641 D15 0.09191 0.00005 0.04418 -0.00679 0.03611 0.12802 D16 3.05260 0.00054 0.02285 -0.00300 0.01862 3.07122 D17 -3.07104 -0.00018 -0.01797 0.00188 -0.01766 -3.08870 D18 -0.09315 0.00044 0.02831 0.00530 0.03329 -0.05986 D19 0.11311 -0.00061 -0.02882 -0.00216 -0.03181 0.08130 D20 3.09100 0.00001 0.01746 0.00126 0.01914 3.11014 D21 3.08273 -0.00024 -0.01733 0.00038 -0.01856 3.06417 D22 0.12241 -0.00074 0.00196 -0.00295 -0.00129 0.12112 D23 -0.10129 0.00019 -0.00672 0.00443 -0.00453 -0.10581 D24 -3.06160 -0.00032 0.01257 0.00110 0.01274 -3.04886 Item Value Threshold Converged? Maximum Force 0.002596 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.043082 0.001800 NO RMS Displacement 0.013148 0.001200 NO Predicted change in Energy=-4.125581D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.760040 0.485157 0.134674 2 1 0 -2.344481 1.509897 0.239500 3 5 0 0.997649 -1.148914 -0.514551 4 1 0 2.138820 -1.149323 -0.831146 5 5 0 -1.760562 -2.781231 0.136604 6 1 0 -2.345355 -3.805644 0.242547 7 15 0 -2.595518 -1.147760 0.364773 8 1 0 -3.986684 -1.147495 0.600775 9 15 0 0.060488 0.423949 -0.224338 10 1 0 0.713074 1.639681 -0.519507 11 15 0 0.059999 -2.721141 -0.222344 12 1 0 0.712221 -3.937366 -0.516257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184335 0.000000 3 B 3.270556 4.336785 0.000000 4 H 4.336525 5.321439 1.184273 0.000000 5 B 3.266389 4.331896 3.270503 4.336455 0.000000 6 H 4.331883 5.315542 4.336714 5.321342 1.184326 7 P 1.848618 2.672425 3.699197 4.883050 1.848632 8 H 2.800134 3.144691 5.107596 6.290644 2.800030 9 P 1.856599 2.679236 1.853751 2.676353 3.704009 10 H 2.806630 3.153027 2.803082 3.147763 5.108211 11 P 3.704099 4.888405 1.853772 2.676331 1.856581 12 H 5.108278 6.291842 2.803023 3.147622 2.806694 6 7 8 9 10 6 H 0.000000 7 P 2.672427 0.000000 8 H 3.144526 1.411043 0.000000 9 P 4.888305 3.141925 4.419260 0.000000 10 H 6.291762 4.415717 5.577733 1.411026 0.000000 11 P 2.679178 3.141974 4.419223 3.145091 4.419455 12 H 3.153079 4.415796 5.577711 4.419394 5.577048 11 12 11 P 0.000000 12 H 1.411022 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.660817 0.897704 0.026790 2 1 0 -2.702691 1.460203 0.054064 3 5 0 0.056442 -1.885666 0.047023 4 1 0 0.091862 -3.068143 0.101751 5 5 0 1.604111 0.995394 0.026861 6 1 0 2.610473 1.619183 0.054277 7 15 0 -0.054239 1.811424 -0.010713 8 1 0 -0.096278 3.219600 0.068760 9 15 0 -1.544666 -0.954441 -0.028263 10 1 0 -2.739152 -1.692051 0.113610 11 15 0 1.599018 -0.860360 -0.028330 12 1 0 2.835402 -1.525301 0.113767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900983 2.0885944 1.0452717 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.2099293792 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62143356 A.U. after 12 cycles Convg = 0.5021D-08 -V/T = 2.0040 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 5 0.002111900 0.000927333 0.000677987 2 1 -0.000026138 0.000042609 -0.000290695 3 5 -0.000194686 -0.000013361 0.001191150 4 1 0.000083070 0.000004836 -0.000135342 5 5 0.002118368 -0.000939658 0.000673405 6 1 -0.000033991 -0.000050140 -0.000290044 7 15 -0.001605616 -0.000025048 -0.000472769 8 1 0.000127688 0.000013924 0.000239020 9 15 -0.001377592 -0.000322778 -0.001248261 10 1 0.000089495 0.000033943 0.000448482 11 15 -0.001380252 0.000379355 -0.001259476 12 1 0.000087753 -0.000051014 0.000466542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002118368 RMS 0.000812575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001267742 RMS 0.000390909 Search for a local minimum. Step number 15 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 13 14 15 DE= -1.45D-04 DEPred=-4.13D-06 R= 3.52D+01 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 4.0363D+00 3.2124D-01 Trust test= 3.52D+01 RLast= 1.07D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00376 0.01417 0.02130 0.05174 0.07052 Eigenvalues --- 0.07055 0.07056 0.07092 0.07107 0.15766 Eigenvalues --- 0.15817 0.15947 0.15987 0.15994 0.15996 Eigenvalues --- 0.18391 0.21911 0.21934 0.25634 0.25638 Eigenvalues --- 0.26185 0.26188 0.26233 0.28253 0.29249 Eigenvalues --- 1.10976 1.14122 1.20612 1.25296 1.25374 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.10886455D-05. DIIS coeffs: 1.95624 -0.45684 -0.46775 0.22057 -0.25222 Iteration 1 RMS(Cart)= 0.02378444 RMS(Int)= 0.00286042 Iteration 2 RMS(Cart)= 0.00104192 RMS(Int)= 0.00273755 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00273755 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23807 0.00002 0.00022 0.00003 0.00025 2.23832 R2 3.49338 0.00116 -0.00445 0.00229 -0.00152 3.49186 R3 3.50846 -0.00127 -0.00526 -0.00080 -0.00608 3.50238 R4 2.23795 0.00012 -0.00095 0.00104 0.00008 2.23804 R5 3.50308 -0.00035 -0.00583 0.00036 -0.00607 3.49701 R6 3.50312 -0.00035 -0.00583 0.00036 -0.00608 3.49704 R7 2.23805 0.00003 0.00021 0.00012 0.00032 2.23838 R8 3.49341 0.00115 -0.00444 0.00227 -0.00153 3.49188 R9 3.50843 -0.00127 -0.00527 -0.00081 -0.00610 3.50233 R10 2.66648 -0.00009 -0.00020 -0.00034 -0.00054 2.66594 R11 2.66645 -0.00002 -0.00098 -0.00018 -0.00116 2.66530 R12 2.66645 -0.00001 -0.00098 -0.00010 -0.00108 2.66537 A1 2.12968 0.00007 -0.00132 0.00105 -0.00102 2.12866 A2 2.12884 -0.00005 0.00033 -0.00082 -0.00128 2.12756 A3 2.02430 0.00000 0.00115 -0.00012 0.00240 2.02670 A4 2.12856 -0.00007 0.00031 0.00028 0.00112 2.12968 A5 2.12851 -0.00006 0.00024 0.00043 0.00120 2.12970 A6 2.02553 0.00014 -0.00019 -0.00050 -0.00199 2.02355 A7 2.12968 0.00007 -0.00142 0.00114 -0.00103 2.12865 A8 2.12879 -0.00004 0.00029 -0.00064 -0.00114 2.12765 A9 2.02435 -0.00003 0.00129 -0.00040 0.00226 2.02661 A10 2.16641 -0.00044 -0.00158 -0.00032 -0.00694 2.15947 A11 2.05582 0.00022 0.00521 -0.00001 -0.00296 2.05286 A12 2.05568 0.00025 0.00506 0.00049 -0.00262 2.05307 A13 2.15792 0.00018 0.00905 0.00137 0.00405 2.16198 A14 2.05505 -0.00008 0.00995 0.00010 0.00399 2.05905 A15 2.05385 -0.00002 0.00995 0.00135 0.00534 2.05918 A16 2.15786 0.00021 0.00890 0.00166 0.00420 2.16206 A17 2.05376 -0.00001 0.01001 0.00147 0.00552 2.05928 A18 2.05515 -0.00011 0.01005 -0.00029 0.00370 2.05886 D1 3.08880 0.00004 -0.03026 -0.00025 -0.03111 3.05768 D2 0.05996 -0.00026 0.06535 -0.00202 0.06280 0.12276 D3 -0.08122 0.00025 -0.03085 0.00396 -0.02713 -0.10835 D4 -3.11005 -0.00004 0.06476 0.00219 0.06678 -3.04327 D5 -3.06435 -0.00011 -0.01982 -0.00431 -0.02505 -3.08940 D6 -0.12099 0.00043 0.07603 0.01267 0.08848 -0.03250 D7 0.10564 -0.00033 -0.01915 -0.00855 -0.02903 0.07661 D8 3.04901 0.00022 0.07670 0.00844 0.08450 3.13351 D9 3.04970 0.00022 0.06105 0.00602 0.06730 3.11700 D10 0.10620 -0.00032 -0.03505 -0.01083 -0.04610 0.06010 D11 -0.12794 0.00041 0.06746 0.01271 0.07958 -0.04836 D12 -3.07143 -0.00012 -0.02863 -0.00414 -0.03382 -3.10525 D13 -3.04961 -0.00021 -0.06108 -0.00590 -0.06720 -3.11682 D14 -0.10641 0.00033 0.03503 0.01101 0.04628 -0.06014 D15 0.12802 -0.00041 -0.06749 -0.01258 -0.07948 0.04854 D16 3.07122 0.00013 0.02862 0.00433 0.03400 3.10522 D17 -3.08870 -0.00004 0.03026 0.00022 0.03109 -3.05761 D18 -0.05986 0.00025 -0.06535 0.00197 -0.06285 -0.12271 D19 0.08130 -0.00025 0.03085 -0.00388 0.02721 0.10851 D20 3.11014 0.00004 -0.06476 -0.00214 -0.06674 3.04340 D21 3.06417 0.00011 0.01985 0.00422 0.02498 3.08915 D22 0.12112 -0.00044 -0.07600 -0.01289 -0.08867 0.03245 D23 -0.10581 0.00032 0.01918 0.00835 0.02886 -0.07695 D24 -3.04886 -0.00023 -0.07667 -0.00876 -0.08479 -3.13365 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.088264 0.001800 NO RMS Displacement 0.023724 0.001200 NO Predicted change in Energy=-5.133824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.759609 0.481358 0.133786 2 1 0 -2.343703 1.506648 0.236653 3 5 0 0.996077 -1.148860 -0.522845 4 1 0 2.146347 -1.149201 -0.804782 5 5 0 -1.760147 -2.777575 0.135584 6 1 0 -2.344628 -3.802569 0.239517 7 15 0 -2.587648 -1.147818 0.406835 8 1 0 -3.985605 -1.147337 0.596438 9 15 0 0.047986 0.420281 -0.271046 10 1 0 0.717003 1.641204 -0.496948 11 15 0 0.047497 -2.717407 -0.269049 12 1 0 0.716039 -3.938915 -0.493413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184469 0.000000 3 B 3.268422 4.333901 0.000000 4 H 4.335450 5.319650 1.184318 0.000000 5 B 3.258933 4.324965 3.268488 4.335502 0.000000 6 H 4.324981 5.309219 4.334014 5.319754 1.184498 7 P 1.847815 2.671079 3.702350 4.886586 1.847821 8 H 2.796739 3.141484 5.105874 6.290012 2.796914 9 P 1.853381 2.675468 1.850537 2.674186 3.696076 10 H 2.806542 3.150270 2.804106 3.150262 5.105093 11 P 3.695944 4.880186 1.850555 2.674219 1.853355 12 H 5.105001 6.288814 2.804228 3.150434 2.806394 6 7 8 9 10 6 H 0.000000 7 P 2.671097 0.000000 8 H 3.141729 1.410756 0.000000 9 P 4.880343 3.140864 4.413593 0.000000 10 H 6.288930 4.417713 5.575480 1.410414 0.000000 11 P 2.675534 3.140767 4.413626 3.137689 4.415616 12 H 3.150152 4.417581 5.575495 4.415692 5.580121 11 12 11 P 0.000000 12 H 1.410451 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -0.931649 -1.637032 0.032725 2 1 0 -1.515324 -2.666934 0.072613 3 5 0 1.888264 0.015275 0.009068 4 1 0 3.072540 0.024867 0.006437 5 5 0 -0.958056 1.621795 0.032906 6 1 0 -1.558377 2.642110 0.072983 7 15 0 -1.813731 -0.014659 -0.032523 8 1 0 -3.216253 -0.026179 0.119237 9 15 0 0.919733 -1.561470 -0.008477 10 1 0 1.632941 -2.776892 0.049429 11 15 0 0.894272 1.576116 -0.008567 12 1 0 1.587573 2.803045 0.049307 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0977239 2.0900875 1.0473409 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.5835241839 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62152323 A.U. after 15 cycles Convg = 0.4959D-08 -V/T = 2.0040 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 5 0.001451586 0.001839564 0.000406770 2 1 0.000048420 0.000027480 -0.000071453 3 5 0.000900280 -0.000005812 0.001223854 4 1 -0.000121466 -0.000001497 -0.000551052 5 5 0.001430319 -0.001842294 0.000418872 6 1 0.000060086 -0.000018084 -0.000073355 7 15 -0.001812586 -0.000000086 -0.001325466 8 1 -0.000027886 0.000000470 0.000680701 9 15 -0.001032428 0.000359613 -0.000503157 10 1 0.000061704 0.000100319 0.000152202 11 15 -0.001017105 -0.000376215 -0.000517309 12 1 0.000059073 -0.000083457 0.000159392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842294 RMS 0.000788592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001896679 RMS 0.000446120 Search for a local minimum. Step number 16 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 14 15 16 DE= -8.97D-05 DEPred=-5.13D-05 R= 1.75D+00 SS= 1.41D+00 RLast= 2.86D-01 DXNew= 4.0363D+00 8.5798D-01 Trust test= 1.75D+00 RLast= 2.86D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00357 0.01394 0.02205 0.04492 0.07052 Eigenvalues --- 0.07053 0.07057 0.07058 0.07164 0.15821 Eigenvalues --- 0.15874 0.15966 0.15990 0.15997 0.15997 Eigenvalues --- 0.20899 0.21947 0.21982 0.25634 0.25638 Eigenvalues --- 0.26185 0.26190 0.26231 0.28581 0.29266 Eigenvalues --- 1.07774 1.14025 1.20395 1.25332 1.25356 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.02881539D-05. DIIS coeffs: 1.21897 -0.38274 -0.26283 0.57274 -0.14614 Iteration 1 RMS(Cart)= 0.00780371 RMS(Int)= 0.00070185 Iteration 2 RMS(Cart)= 0.00010770 RMS(Int)= 0.00069705 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23832 -0.00001 0.00038 0.00001 0.00039 2.23871 R2 3.49186 0.00190 0.00432 0.00112 0.00539 3.49725 R3 3.50238 -0.00056 0.00292 -0.00141 0.00151 3.50389 R4 2.23804 0.00001 0.00074 -0.00033 0.00042 2.23845 R5 3.49701 0.00066 0.00404 -0.00025 0.00384 3.50085 R6 3.49704 0.00065 0.00404 -0.00026 0.00383 3.50087 R7 2.23838 -0.00002 0.00042 -0.00009 0.00033 2.23871 R8 3.49188 0.00190 0.00431 0.00112 0.00538 3.49726 R9 3.50233 -0.00055 0.00292 -0.00140 0.00152 3.50386 R10 2.66594 0.00012 0.00126 -0.00026 0.00100 2.66694 R11 2.66530 0.00009 0.00137 -0.00012 0.00125 2.66655 R12 2.66537 0.00007 0.00138 -0.00020 0.00118 2.66655 A1 2.12866 0.00020 -0.00132 0.00055 -0.00052 2.12814 A2 2.12756 0.00004 -0.00193 0.00080 -0.00088 2.12668 A3 2.02670 -0.00023 0.00338 -0.00130 0.00152 2.02821 A4 2.12968 -0.00012 -0.00158 0.00031 -0.00117 2.12851 A5 2.12970 -0.00012 -0.00155 0.00025 -0.00120 2.12851 A6 2.02355 0.00024 0.00330 -0.00060 0.00232 2.02586 A7 2.12865 0.00020 -0.00130 0.00056 -0.00049 2.12815 A8 2.12765 0.00003 -0.00187 0.00069 -0.00093 2.12673 A9 2.02661 -0.00023 0.00331 -0.00120 0.00154 2.02815 A10 2.15947 -0.00002 -0.00267 0.00138 -0.00059 2.15888 A11 2.05286 0.00007 0.00206 0.00029 0.00396 2.05682 A12 2.05307 0.00007 0.00220 0.00018 0.00399 2.05706 A13 2.16198 0.00014 -0.00458 0.00122 -0.00199 2.15999 A14 2.05905 -0.00011 -0.00141 -0.00102 -0.00045 2.05860 A15 2.05918 -0.00002 -0.00151 0.00023 0.00069 2.05987 A16 2.16206 0.00014 -0.00450 0.00112 -0.00201 2.16004 A17 2.05928 -0.00002 -0.00146 0.00018 0.00069 2.05997 A18 2.05886 -0.00010 -0.00155 -0.00086 -0.00042 2.05843 D1 3.05768 0.00025 0.01173 0.00370 0.01541 3.07309 D2 0.12276 -0.00046 -0.02617 -0.00692 -0.03303 0.08973 D3 -0.10835 0.00037 0.01561 0.00611 0.02170 -0.08665 D4 -3.04327 -0.00034 -0.02228 -0.00452 -0.02675 -3.07002 D5 -3.08940 -0.00017 0.00761 -0.00114 0.00649 -3.08291 D6 -0.03250 0.00006 -0.02038 0.00494 -0.01543 -0.04794 D7 0.07661 -0.00029 0.00372 -0.00354 0.00021 0.07682 D8 3.13351 -0.00006 -0.02427 0.00254 -0.02172 3.11179 D9 3.11700 -0.00016 -0.02033 0.00303 -0.01739 3.09961 D10 0.06010 -0.00038 0.00751 -0.00299 0.00460 0.06471 D11 -0.04836 0.00022 -0.02084 0.00120 -0.01970 -0.06806 D12 -3.10525 -0.00001 0.00700 -0.00482 0.00229 -3.10296 D13 -3.11682 0.00015 0.02035 -0.00307 0.01737 -3.09945 D14 -0.06014 0.00039 -0.00749 0.00305 -0.00453 -0.06467 D15 0.04854 -0.00022 0.02086 -0.00124 0.01968 0.06822 D16 3.10522 0.00001 -0.00698 0.00488 -0.00222 3.10300 D17 -3.05761 -0.00025 -0.01174 -0.00371 -0.01543 -3.07304 D18 -0.12271 0.00046 0.02615 0.00692 0.03302 -0.08969 D19 0.10851 -0.00037 -0.01560 -0.00614 -0.02171 0.08679 D20 3.04340 0.00034 0.02229 0.00450 0.02673 3.07014 D21 3.08915 0.00017 -0.00762 0.00119 -0.00645 3.08269 D22 0.03245 -0.00007 0.02036 -0.00497 0.01537 0.04782 D23 -0.07695 0.00029 -0.00375 0.00361 -0.00017 -0.07712 D24 -3.13365 0.00006 0.02423 -0.00255 0.02166 -3.11199 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.036595 0.001800 NO RMS Displacement 0.007785 0.001200 NO Predicted change in Energy=-3.121665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.758869 0.483619 0.134539 2 1 0 -2.342221 1.509510 0.238014 3 5 0 0.996154 -1.148871 -0.523028 4 1 0 2.144010 -1.149228 -0.815530 5 5 0 -1.759403 -2.779827 0.136331 6 1 0 -2.343092 -3.805411 0.240875 7 15 0 -2.595156 -1.147827 0.387470 8 1 0 -3.989949 -1.147315 0.602593 9 15 0 0.051650 0.423132 -0.260871 10 1 0 0.718141 1.644235 -0.497155 11 15 0 0.051163 -2.720269 -0.258914 12 1 0 0.717184 -3.941938 -0.493595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184677 0.000000 3 B 3.269184 4.334849 0.000000 4 H 4.336044 5.320255 1.184539 0.000000 5 B 3.263446 4.329945 3.269229 4.336072 0.000000 6 H 4.329943 5.314922 4.334895 5.320280 1.184672 7 P 1.850667 2.673528 3.704931 4.889469 1.850669 8 H 2.802988 3.147482 5.111580 6.295755 2.803182 9 P 1.854181 2.675766 1.852568 2.675431 3.700896 10 H 2.807427 3.150308 2.807028 3.152444 5.109976 11 P 3.700800 4.885310 1.852581 2.675443 1.854162 12 H 5.109887 6.293925 2.807118 3.152571 2.807275 6 7 8 9 10 6 H 0.000000 7 P 2.673533 0.000000 8 H 3.147770 1.411285 0.000000 9 P 4.885399 3.145448 4.421131 0.000000 10 H 6.294004 4.422230 5.582859 1.411075 0.000000 11 P 2.675777 3.145377 4.421196 3.143402 4.421597 12 H 3.150139 4.422095 5.582889 4.421644 5.586175 11 12 11 P 0.000000 12 H 1.411075 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -0.929816 -1.640111 0.026413 2 1 0 -1.512233 -2.671123 0.061971 3 5 0 1.888288 0.016941 0.020907 4 1 0 3.072679 0.027586 0.036259 5 5 0 -0.959123 1.623203 0.026579 6 1 0 -1.559950 2.643584 0.062297 7 15 0 -1.816239 -0.016282 -0.022595 8 1 0 -3.222545 -0.029084 0.095148 9 15 0 0.922352 -1.563500 -0.013458 10 1 0 1.636245 -2.778483 0.059383 11 15 0 0.894096 1.579775 -0.013530 12 1 0 1.585921 2.807465 0.059197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0910945 2.0863665 1.0446731 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.1811568101 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62157749 A.U. after 11 cycles Convg = 0.5438D-08 -V/T = 2.0040 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 5 0.000857234 0.001088814 0.000399065 2 1 0.000066625 -0.000072188 0.000009172 3 5 0.000625687 -0.000005628 0.001288791 4 1 -0.000146480 0.000000010 -0.000353780 5 5 0.000847372 -0.001082811 0.000408378 6 1 0.000067465 0.000068045 0.000008939 7 15 -0.000302118 0.000001451 -0.001238761 8 1 0.000295418 -0.000001500 0.000433404 9 15 -0.001119403 -0.000533871 -0.000676148 10 1 -0.000039879 -0.000175122 0.000201668 11 15 -0.001115949 0.000534956 -0.000688255 12 1 -0.000035971 0.000177846 0.000207525 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288791 RMS 0.000587020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000883758 RMS 0.000312666 Search for a local minimum. Step number 17 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 13 14 15 16 17 DE= -5.43D-05 DEPred=-3.12D-05 R= 1.74D+00 SS= 1.41D+00 RLast= 9.01D-02 DXNew= 4.0363D+00 2.7021D-01 Trust test= 1.74D+00 RLast= 9.01D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00364 0.01231 0.01410 0.03054 0.07051 Eigenvalues --- 0.07052 0.07054 0.07063 0.07065 0.15864 Eigenvalues --- 0.15892 0.15948 0.15979 0.15997 0.15998 Eigenvalues --- 0.20616 0.21950 0.22007 0.25635 0.25638 Eigenvalues --- 0.26185 0.26188 0.26233 0.28387 0.37496 Eigenvalues --- 0.99823 1.14066 1.19187 1.25327 1.25367 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.39775287D-05. DIIS coeffs: 2.46902 -0.79999 -1.09332 0.28459 0.13970 Iteration 1 RMS(Cart)= 0.00848312 RMS(Int)= 0.00014295 Iteration 2 RMS(Cart)= 0.00011716 RMS(Int)= 0.00008622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008622 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23871 -0.00009 0.00034 -0.00039 -0.00006 2.23866 R2 3.49725 0.00052 0.00622 0.00040 0.00663 3.50388 R3 3.50389 -0.00088 -0.00066 -0.00278 -0.00344 3.50045 R4 2.23845 -0.00005 0.00074 -0.00078 -0.00004 2.23841 R5 3.50085 -0.00023 0.00187 -0.00134 0.00052 3.50137 R6 3.50087 -0.00024 0.00185 -0.00135 0.00049 3.50136 R7 2.23871 -0.00009 0.00029 -0.00039 -0.00010 2.23861 R8 3.49726 0.00052 0.00621 0.00040 0.00661 3.50387 R9 3.50386 -0.00088 -0.00066 -0.00276 -0.00342 3.50044 R10 2.66694 -0.00023 0.00036 -0.00022 0.00013 2.66708 R11 2.66655 -0.00020 0.00048 -0.00034 0.00014 2.66668 R12 2.66655 -0.00021 0.00043 -0.00038 0.00005 2.66659 A1 2.12814 0.00028 0.00073 -0.00029 0.00042 2.12857 A2 2.12668 0.00024 -0.00169 0.00169 -0.00001 2.12667 A3 2.02821 -0.00052 0.00108 -0.00135 -0.00028 2.02793 A4 2.12851 0.00011 -0.00030 0.00044 0.00011 2.12862 A5 2.12851 0.00011 -0.00025 0.00036 0.00009 2.12859 A6 2.02586 -0.00021 0.00091 -0.00086 0.00002 2.02588 A7 2.12815 0.00029 0.00081 -0.00031 0.00048 2.12863 A8 2.12673 0.00024 -0.00165 0.00156 -0.00011 2.12662 A9 2.02815 -0.00052 0.00096 -0.00119 -0.00024 2.02791 A10 2.15888 0.00038 -0.00205 0.00133 -0.00081 2.15807 A11 2.05682 -0.00015 0.00161 0.00086 0.00236 2.05918 A12 2.05706 -0.00016 0.00195 0.00052 0.00236 2.05941 A13 2.15999 0.00046 0.00064 0.00158 0.00197 2.16196 A14 2.05860 -0.00020 0.00013 -0.00064 -0.00075 2.05785 A15 2.05987 -0.00022 0.00191 -0.00013 0.00154 2.06141 A16 2.16004 0.00046 0.00076 0.00142 0.00194 2.16198 A17 2.05997 -0.00023 0.00199 -0.00020 0.00154 2.06151 A18 2.05843 -0.00020 -0.00005 -0.00040 -0.00070 2.05774 D1 3.07309 0.00019 0.00356 0.00745 0.01103 3.08412 D2 0.08973 -0.00031 -0.00908 -0.01304 -0.02213 0.06760 D3 -0.08665 0.00023 0.01182 0.01051 0.02235 -0.06430 D4 -3.07002 -0.00026 -0.00082 -0.00998 -0.01081 -3.08083 D5 -3.08291 -0.00024 -0.00841 -0.00314 -0.01153 -3.09444 D6 -0.04794 0.00007 0.02044 0.00587 0.02631 -0.02163 D7 0.07682 -0.00029 -0.01671 -0.00617 -0.02284 0.05398 D8 3.11179 0.00003 0.01214 0.00284 0.01500 3.12679 D9 3.09961 -0.00002 0.00637 0.00486 0.01124 3.11085 D10 0.06471 -0.00034 -0.02239 -0.00414 -0.02654 0.03817 D11 -0.06806 0.00032 0.02097 0.00236 0.02337 -0.04469 D12 -3.10296 0.00001 -0.00779 -0.00663 -0.01441 -3.11737 D13 -3.09945 0.00002 -0.00632 -0.00496 -0.01130 -3.11075 D14 -0.06467 0.00034 0.02263 0.00412 0.02677 -0.03789 D15 0.06822 -0.00032 -0.02092 -0.00247 -0.02342 0.04480 D16 3.10300 0.00000 0.00803 0.00662 0.01465 3.11765 D17 -3.07304 -0.00019 -0.00359 -0.00746 -0.01106 -3.08410 D18 -0.08969 0.00031 0.00904 0.01306 0.02210 -0.06759 D19 0.08679 -0.00023 -0.01179 -0.01059 -0.02239 0.06440 D20 3.07014 0.00026 0.00084 0.00993 0.01077 3.08090 D21 3.08269 0.00024 0.00838 0.00325 0.01161 3.09431 D22 0.04782 -0.00008 -0.02068 -0.00584 -0.02651 0.02131 D23 -0.07712 0.00029 0.01663 0.00636 0.02294 -0.05418 D24 -3.11199 -0.00003 -0.01244 -0.00273 -0.01518 -3.12717 Item Value Threshold Converged? Maximum Force 0.000884 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.025236 0.001800 NO RMS Displacement 0.008470 0.001200 NO Predicted change in Energy=-2.929908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.757919 0.486368 0.133417 2 1 0 -2.339285 1.513051 0.239831 3 5 0 0.995804 -1.148889 -0.524490 4 1 0 2.144296 -1.149258 -0.814397 5 5 0 -1.758463 -2.782546 0.135180 6 1 0 -2.340096 -3.808935 0.242655 7 15 0 -2.599666 -1.147822 0.375992 8 1 0 -3.990840 -1.147302 0.613811 9 15 0 0.047954 0.423347 -0.274118 10 1 0 0.720646 1.645908 -0.484273 11 15 0 0.047459 -2.720529 -0.272268 12 1 0 0.719719 -3.943583 -0.480611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184647 0.000000 3 B 3.269540 4.335081 0.000000 4 H 4.336001 5.319942 1.184518 0.000000 5 B 3.268914 4.335949 3.269554 4.335995 0.000000 6 H 4.335953 5.321987 4.335041 5.319870 1.184619 7 P 1.854173 2.677048 3.706517 4.891033 1.854166 8 H 2.808130 3.153566 5.114914 6.299181 2.808312 9 P 1.852359 2.674043 1.852844 2.675750 3.702487 10 H 2.805237 3.147245 2.808598 3.154159 5.112818 11 P 3.702453 4.886920 1.852842 2.675728 1.852353 12 H 5.112747 6.296936 2.808641 3.154217 2.805101 6 7 8 9 10 6 H 0.000000 7 P 2.677065 0.000000 8 H 3.153887 1.411356 0.000000 9 P 4.886926 3.146602 4.423485 0.000000 10 H 6.296974 4.423738 5.586225 1.411147 0.000000 11 P 2.673984 3.146572 4.423578 3.143876 4.423110 12 H 3.147016 4.423614 5.586261 4.423120 5.589493 11 12 11 P 0.000000 12 H 1.411100 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -0.935873 -1.638479 0.018999 2 1 0 -1.521860 -2.667534 0.051460 3 5 0 1.888773 0.008103 0.013107 4 1 0 3.073216 0.013208 0.025372 5 5 0 -0.949903 1.630405 0.019134 6 1 0 -1.544619 2.654404 0.051707 7 15 0 -1.817576 -0.007786 -0.018387 8 1 0 -3.225695 -0.013994 0.076937 9 15 0 0.914939 -1.568033 -0.008644 10 1 0 1.623054 -2.787794 0.037120 11 15 0 0.901437 1.575814 -0.008671 12 1 0 1.598915 2.801647 0.036721 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0887885 2.0858598 1.0438299 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.0627287771 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62165424 A.U. after 11 cycles Convg = 0.5436D-08 -V/T = 2.0040 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 5 -0.000395266 -0.000096526 0.000268585 2 1 0.000042364 -0.000121611 0.000215753 3 5 0.000402137 -0.000003200 0.000878270 4 1 -0.000110874 0.000001564 -0.000134255 5 5 -0.000392052 0.000105324 0.000274207 6 1 0.000033222 0.000110708 0.000218375 7 15 0.001048546 0.000004933 -0.001264332 8 1 0.000369859 -0.000004488 0.000307616 9 15 -0.000467120 -0.000679213 -0.000456469 10 1 -0.000031781 -0.000261755 0.000076929 11 15 -0.000478790 0.000696214 -0.000456529 12 1 -0.000020246 0.000248050 0.000071850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264332 RMS 0.000423200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000870836 RMS 0.000312719 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -7.68D-05 DEPred=-2.93D-05 R= 2.62D+00 SS= 1.41D+00 RLast= 9.46D-02 DXNew= 4.0363D+00 2.8384D-01 Trust test= 2.62D+00 RLast= 9.46D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00358 0.00637 0.01416 0.02755 0.07044 Eigenvalues --- 0.07051 0.07052 0.07056 0.07261 0.15885 Eigenvalues --- 0.15932 0.15976 0.15999 0.15999 0.16010 Eigenvalues --- 0.19142 0.21973 0.21981 0.25635 0.25638 Eigenvalues --- 0.26184 0.26186 0.26234 0.28230 0.43727 Eigenvalues --- 1.07900 1.14075 1.20046 1.25335 1.25372 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.21521282D-05. DIIS coeffs: 2.88887 -4.01682 1.29244 1.05017 -0.21466 Iteration 1 RMS(Cart)= 0.00943678 RMS(Int)= 0.00045572 Iteration 2 RMS(Cart)= 0.00017443 RMS(Int)= 0.00041980 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041980 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23866 -0.00011 -0.00080 0.00021 -0.00059 2.23807 R2 3.50388 -0.00087 0.00344 -0.00025 0.00320 3.50708 R3 3.50045 -0.00033 -0.00467 0.00009 -0.00458 3.49587 R4 2.23841 -0.00007 -0.00091 0.00058 -0.00034 2.23808 R5 3.50137 -0.00049 -0.00139 0.00008 -0.00131 3.50006 R6 3.50136 -0.00049 -0.00141 0.00008 -0.00134 3.50003 R7 2.23861 -0.00009 -0.00080 0.00027 -0.00053 2.23808 R8 3.50387 -0.00087 0.00343 -0.00025 0.00319 3.50705 R9 3.50044 -0.00033 -0.00463 0.00009 -0.00454 3.49590 R10 2.66708 -0.00031 -0.00072 -0.00019 -0.00091 2.66617 R11 2.66668 -0.00025 -0.00070 0.00021 -0.00050 2.66619 R12 2.66659 -0.00024 -0.00079 0.00037 -0.00042 2.66617 A1 2.12857 0.00016 0.00114 -0.00088 0.00034 2.12890 A2 2.12667 0.00031 0.00212 0.00060 0.00280 2.12946 A3 2.02793 -0.00048 -0.00326 0.00028 -0.00311 2.02482 A4 2.12862 0.00021 0.00102 -0.00047 0.00062 2.12924 A5 2.12859 0.00021 0.00093 -0.00037 0.00063 2.12923 A6 2.02588 -0.00042 -0.00182 0.00082 -0.00117 2.02471 A7 2.12863 0.00016 0.00117 -0.00091 0.00034 2.12897 A8 2.12662 0.00032 0.00192 0.00076 0.00276 2.12938 A9 2.02791 -0.00048 -0.00309 0.00014 -0.00308 2.02483 A10 2.15807 0.00064 0.00283 0.00021 0.00300 2.16108 A11 2.05918 -0.00029 0.00049 0.00031 0.00095 2.06013 A12 2.05941 -0.00030 0.00010 0.00048 0.00073 2.06014 A13 2.16196 0.00037 0.00261 -0.00061 0.00308 2.16503 A14 2.05785 -0.00007 -0.00336 0.00170 -0.00035 2.05750 A15 2.06141 -0.00029 -0.00209 -0.00078 -0.00156 2.05985 A16 2.16198 0.00038 0.00244 -0.00047 0.00305 2.16503 A17 2.06151 -0.00030 -0.00221 -0.00076 -0.00166 2.05985 A18 2.05774 -0.00006 -0.00308 0.00154 -0.00021 2.05752 D1 3.08412 0.00023 0.01782 0.00317 0.02108 3.10520 D2 0.06760 -0.00018 -0.03112 -0.00644 -0.03754 0.03006 D3 -0.06430 0.00013 0.02554 0.00230 0.02787 -0.03643 D4 -3.08083 -0.00027 -0.02340 -0.00732 -0.03075 -3.11158 D5 -3.09444 -0.00029 -0.01067 -0.00537 -0.01599 -3.11043 D6 -0.02163 -0.00007 0.00889 0.00002 0.00897 -0.01266 D7 0.05398 -0.00020 -0.01834 -0.00450 -0.02277 0.03120 D8 3.12679 0.00003 0.00122 0.00089 0.00219 3.12898 D9 3.11085 0.00004 -0.00061 0.00794 0.00728 3.11813 D10 0.03817 -0.00019 -0.02027 0.00245 -0.01776 0.02041 D11 -0.04469 0.00024 0.01182 0.00640 0.01823 -0.02646 D12 -3.11737 0.00001 -0.00784 0.00091 -0.00681 -3.12418 D13 -3.11075 -0.00004 0.00046 -0.00794 -0.00741 -3.11816 D14 -0.03789 0.00019 0.02040 -0.00245 0.01788 -0.02002 D15 0.04480 -0.00024 -0.01196 -0.00639 -0.01836 0.02643 D16 3.11765 -0.00001 0.00798 -0.00091 0.00693 3.12457 D17 -3.08410 -0.00023 -0.01783 -0.00317 -0.02109 -3.10518 D18 -0.06759 0.00018 0.03115 0.00643 0.03755 -0.03004 D19 0.06440 -0.00013 -0.02565 -0.00230 -0.02799 0.03641 D20 3.08090 0.00027 0.02332 0.00731 0.03065 3.11155 D21 3.09431 0.00030 0.01081 0.00537 0.01613 3.11044 D22 0.02131 0.00007 -0.00898 -0.00002 -0.00907 0.01225 D23 -0.05418 0.00020 0.01860 0.00449 0.02303 -0.03115 D24 -3.12717 -0.00003 -0.00120 -0.00090 -0.00218 -3.12935 Item Value Threshold Converged? Maximum Force 0.000871 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.043118 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-2.055259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.757944 0.489203 0.129429 2 1 0 -2.337957 1.515410 0.244053 3 5 0 0.995475 -1.148911 -0.522243 4 1 0 2.144598 -1.149279 -0.808909 5 5 0 -1.758511 -2.785318 0.131273 6 1 0 -2.338812 -3.811242 0.247018 7 15 0 -2.603179 -1.147795 0.353175 8 1 0 -3.986153 -1.147392 0.632366 9 15 0 0.044154 0.422165 -0.283144 10 1 0 0.722585 1.643912 -0.477210 11 15 0 0.043612 -2.719376 -0.281418 12 1 0 0.721741 -3.941570 -0.473660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184337 0.000000 3 B 3.269466 4.335619 0.000000 4 H 4.335313 5.320019 1.184340 0.000000 5 B 3.274522 4.341053 3.269458 4.335301 0.000000 6 H 4.341090 5.326653 4.335579 5.319962 1.184341 7 P 1.855868 2.678602 3.703602 4.887926 1.855852 8 H 2.810037 3.155606 5.113682 6.297887 2.810033 9 P 1.849937 2.673495 1.852150 2.675394 3.702606 10 H 2.802568 3.147007 2.806484 3.151834 5.113137 11 P 3.702618 4.886861 1.852134 2.675368 1.849949 12 H 5.113150 6.297261 2.806463 3.151793 2.802591 6 7 8 9 10 6 H 0.000000 7 P 2.678640 0.000000 8 H 3.155681 1.410874 0.000000 9 P 4.886853 3.142936 4.420977 0.000000 10 H 6.297250 4.420845 5.585226 1.410885 0.000000 11 P 2.673455 3.142941 4.420989 3.141542 4.420138 12 H 3.146959 4.420852 5.585248 4.420136 5.585483 11 12 11 P 0.000000 12 H 1.410877 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.643356 0.931171 0.010804 2 1 0 -2.673220 1.515579 0.033255 3 5 0 0.012281 -1.888095 0.007186 4 1 0 0.019990 -3.072344 0.019622 5 5 0 1.631097 0.952465 0.010809 6 1 0 2.653321 1.550141 0.033280 7 15 0 -0.011801 1.815389 -0.010048 8 1 0 -0.020976 3.225380 0.039005 9 15 0 -1.564843 -0.917025 -0.005638 10 1 0 -2.782209 -1.629530 0.025226 11 15 0 1.576633 -0.896610 -0.005594 12 1 0 2.803156 -1.593237 0.024812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0901738 2.0892066 1.0449029 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.2251228659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62171482 A.U. after 15 cycles Convg = 0.4944D-08 -V/T = 2.0040 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 5 -0.001360823 -0.001158845 0.000306719 2 1 0.000019934 -0.000043536 0.000249663 3 5 0.000072108 0.000000296 0.000282250 4 1 -0.000018812 0.000001852 0.000066135 5 5 -0.001353886 0.001147939 0.000304174 6 1 0.000016729 0.000046494 0.000252069 7 15 0.001430782 -0.000002697 -0.000829353 8 1 0.000139509 0.000002301 0.000102826 9 15 0.000514132 -0.000184151 -0.000420077 10 1 0.000016623 -0.000126017 0.000052015 11 15 0.000511000 0.000192597 -0.000418704 12 1 0.000012703 0.000123767 0.000052284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430782 RMS 0.000540130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001484103 RMS 0.000333080 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -6.06D-05 DEPred=-2.06D-05 R= 2.95D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 4.0363D+00 3.0793D-01 Trust test= 2.95D+00 RLast= 1.03D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00374 0.00466 0.01422 0.02536 0.06912 Eigenvalues --- 0.07051 0.07051 0.07053 0.07156 0.15893 Eigenvalues --- 0.15979 0.15989 0.16000 0.16000 0.16031 Eigenvalues --- 0.16733 0.21993 0.22029 0.25637 0.25638 Eigenvalues --- 0.26184 0.26186 0.26235 0.28170 0.33499 Eigenvalues --- 1.14086 1.15010 1.25336 1.25378 1.26966 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.77962541D-06. DIIS coeffs: 2.18833 -2.16434 1.54477 -0.19167 -0.37708 Iteration 1 RMS(Cart)= 0.00767703 RMS(Int)= 0.00026538 Iteration 2 RMS(Cart)= 0.00008839 RMS(Int)= 0.00025117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23807 -0.00002 -0.00032 0.00009 -0.00023 2.23785 R2 3.50708 -0.00148 -0.00017 -0.00079 -0.00098 3.50610 R3 3.49587 0.00058 -0.00351 0.00061 -0.00290 3.49297 R4 2.23808 -0.00003 -0.00009 -0.00017 -0.00027 2.23781 R5 3.50006 -0.00025 -0.00217 0.00011 -0.00205 3.49800 R6 3.50003 -0.00025 -0.00219 0.00011 -0.00206 3.49796 R7 2.23808 -0.00002 -0.00022 -0.00001 -0.00023 2.23785 R8 3.50705 -0.00148 -0.00018 -0.00079 -0.00099 3.50607 R9 3.49590 0.00058 -0.00350 0.00061 -0.00288 3.49301 R10 2.66617 -0.00012 -0.00085 0.00022 -0.00063 2.66554 R11 2.66619 -0.00011 -0.00045 -0.00010 -0.00055 2.66564 R12 2.66617 -0.00011 -0.00028 -0.00026 -0.00054 2.66563 A1 2.12890 -0.00004 -0.00069 0.00008 -0.00065 2.12825 A2 2.12946 0.00009 0.00235 -0.00033 0.00198 2.13145 A3 2.02482 -0.00005 -0.00165 0.00025 -0.00134 2.02348 A4 2.12924 0.00014 0.00038 -0.00010 0.00022 2.12946 A5 2.12923 0.00014 0.00044 -0.00011 0.00027 2.12949 A6 2.02471 -0.00028 -0.00084 0.00022 -0.00049 2.02423 A7 2.12897 -0.00004 -0.00073 0.00009 -0.00067 2.12830 A8 2.12938 0.00009 0.00243 -0.00034 0.00205 2.13144 A9 2.02483 -0.00005 -0.00170 0.00025 -0.00138 2.02345 A10 2.16108 0.00040 0.00140 0.00013 0.00156 2.16264 A11 2.06013 -0.00020 -0.00004 0.00000 -0.00009 2.06005 A12 2.06014 -0.00019 -0.00015 0.00011 -0.00009 2.06006 A13 2.16503 -0.00001 0.00213 -0.00035 0.00115 2.16618 A14 2.05750 0.00010 0.00157 0.00012 0.00089 2.05840 A15 2.05985 -0.00008 -0.00095 0.00039 -0.00135 2.05850 A16 2.16503 -0.00001 0.00217 -0.00034 0.00119 2.16622 A17 2.05985 -0.00008 -0.00100 0.00046 -0.00135 2.05851 A18 2.05752 0.00009 0.00158 0.00006 0.00084 2.05836 D1 3.10520 0.00021 0.01131 0.00398 0.01527 3.12047 D2 0.03006 -0.00002 -0.01813 -0.00027 -0.01840 0.01165 D3 -0.03643 0.00009 0.01341 0.00353 0.01692 -0.01951 D4 -3.11158 -0.00014 -0.01603 -0.00073 -0.01675 -3.12832 D5 -3.11043 -0.00022 -0.01350 -0.00316 -0.01667 -3.12710 D6 -0.01266 -0.00006 0.00957 0.00151 0.01108 -0.00158 D7 0.03120 -0.00010 -0.01560 -0.00270 -0.01833 0.01287 D8 3.12898 0.00006 0.00747 0.00196 0.00942 3.13839 D9 3.11813 0.00011 0.01316 0.00016 0.01333 3.13146 D10 0.02041 -0.00005 -0.00997 -0.00450 -0.01447 0.00594 D11 -0.02646 0.00010 0.01765 0.00195 0.01959 -0.00687 D12 -3.12418 -0.00006 -0.00547 -0.00271 -0.00821 -3.13239 D13 -3.11816 -0.00011 -0.01324 -0.00015 -0.01341 -3.13157 D14 -0.02002 0.00005 0.00999 0.00454 0.01454 -0.00548 D15 0.02643 -0.00010 -0.01774 -0.00195 -0.01967 0.00676 D16 3.12457 0.00006 0.00549 0.00275 0.00827 3.13285 D17 -3.10518 -0.00021 -0.01132 -0.00399 -0.01529 -3.12047 D18 -0.03004 0.00002 0.01812 0.00026 0.01839 -0.01166 D19 0.03641 -0.00009 -0.01349 -0.00352 -0.01700 0.01941 D20 3.11155 0.00014 0.01595 0.00073 0.01668 3.12823 D21 3.11044 0.00022 0.01359 0.00317 0.01677 3.12721 D22 0.01225 0.00006 -0.00959 -0.00153 -0.01112 0.00113 D23 -0.03115 0.00010 0.01576 0.00269 0.01848 -0.01267 D24 -3.12935 -0.00006 -0.00742 -0.00201 -0.00941 -3.13876 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.025600 0.001800 NO RMS Displacement 0.007682 0.001200 NO Predicted change in Energy=-1.148514D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.758312 0.489405 0.125512 2 1 0 -2.337546 1.514878 0.249054 3 5 0 0.994407 -1.148904 -0.521985 4 1 0 2.145286 -1.149242 -0.800917 5 5 0 -1.758887 -2.785562 0.127399 6 1 0 -2.338433 -3.810720 0.252114 7 15 0 -2.604468 -1.147818 0.339628 8 1 0 -3.981643 -1.147396 0.644621 9 15 0 0.040475 0.421010 -0.294337 10 1 0 0.724858 1.641802 -0.470585 11 15 0 0.039906 -2.718206 -0.292686 12 1 0 0.723968 -3.939438 -0.467090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184217 0.000000 3 B 3.268145 4.334991 0.000000 4 H 4.333765 5.319376 1.184199 0.000000 5 B 3.274968 4.340902 3.268176 4.333806 0.000000 6 H 4.340927 5.325599 4.335010 5.319405 1.184220 7 P 1.855351 2.677574 3.700578 4.884773 1.855331 8 H 2.809234 3.153923 5.110973 6.295144 2.809226 9 P 1.848401 2.673351 1.851064 2.674424 3.701036 10 H 2.801693 3.148382 2.804165 3.149073 5.111568 11 P 3.700979 4.885158 1.851042 2.674428 1.848422 12 H 5.111511 6.295657 2.804145 3.149091 2.801680 6 7 8 9 10 6 H 0.000000 7 P 2.677588 0.000000 8 H 3.153965 1.410543 0.000000 9 P 4.885217 3.139881 4.418028 0.000000 10 H 6.295716 4.418465 5.583410 1.410595 0.000000 11 P 2.673367 3.139849 4.418014 3.139216 4.417066 12 H 3.148352 4.418418 5.583383 4.417070 5.581241 11 12 11 P 0.000000 12 H 1.410590 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.628142 0.957316 0.005868 2 1 0 -2.647575 1.559770 0.019144 3 5 0 -0.018545 -1.886965 -0.000092 4 1 0 -0.030199 -3.071095 0.005073 5 5 0 1.646668 0.925153 0.005795 6 1 0 2.677767 1.507420 0.019024 7 15 0 0.017839 1.813430 -0.005908 8 1 0 0.031686 3.223736 0.015916 9 15 0 -1.578448 -0.890401 -0.001701 10 1 0 -2.806338 -1.584596 0.010859 11 15 0 1.560616 -0.921250 -0.001612 12 1 0 2.774633 -1.639430 0.010444 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0937209 2.0913672 1.0462855 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.4433847101 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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= 1.23D-01 ExpMax= 1.05D+03 ExpMxC= 1.05D+03 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=5775296. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1096.62173778 A.U. after 11 cycles Convg = 0.4940D-08 -V/T = 2.0040 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 5 -0.001773302 -0.001192996 0.000361697 2 1 0.000050172 0.000020810 0.000181808 3 5 0.000127089 0.000009671 -0.000127705 4 1 0.000042241 -0.000002172 0.000099589 5 5 -0.001763544 0.001195135 0.000355100 6 1 0.000052067 -0.000016732 0.000184156 7 15 0.001180465 0.000010109 -0.000518857 8 1 -0.000027299 -0.000003716 0.000014649 9 15 0.001046066 0.000247674 -0.000293969 10 1 0.000011917 0.000023806 0.000017231 11 15 0.001034736 -0.000264589 -0.000282425 12 1 0.000019392 -0.000027000 0.000008725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001773302 RMS 0.000614835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001237697 RMS 0.000341742 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -2.30D-05 DEPred=-1.15D-05 R= 2.00D+00 SS= 1.41D+00 RLast= 7.53D-02 DXNew= 4.0363D+00 2.2599D-01 Trust test= 2.00D+00 RLast= 7.53D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00377 0.00403 0.01408 0.02502 0.05987 Eigenvalues --- 0.07051 0.07051 0.07051 0.07077 0.15801 Eigenvalues --- 0.15963 0.15995 0.15998 0.16000 0.16000 Eigenvalues --- 0.17382 0.21997 0.22058 0.25636 0.25638 Eigenvalues --- 0.26184 0.26186 0.26236 0.28266 0.29407 Eigenvalues --- 1.08073 1.14084 1.21156 1.25339 1.25380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-6.61425375D-06. DIIS coeffs: 2.16859 -1.67466 0.14072 0.74241 -0.37705 Iteration 1 RMS(Cart)= 0.00325110 RMS(Int)= 0.00016472 Iteration 2 RMS(Cart)= 0.00001948 RMS(Int)= 0.00016395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23785 0.00001 0.00020 -0.00014 0.00006 2.23791 R2 3.50610 -0.00124 -0.00315 -0.00016 -0.00328 3.50283 R3 3.49297 0.00117 0.00075 0.00119 0.00194 3.49491 R4 2.23781 0.00002 0.00003 0.00008 0.00011 2.23792 R5 3.49800 0.00019 -0.00048 0.00066 0.00015 3.49816 R6 3.49796 0.00019 -0.00047 0.00066 0.00016 3.49812 R7 2.23785 0.00001 0.00016 -0.00013 0.00003 2.23788 R8 3.50607 -0.00123 -0.00315 -0.00014 -0.00326 3.50281 R9 3.49301 0.00117 0.00075 0.00118 0.00193 3.49495 R10 2.66554 0.00003 0.00006 -0.00014 -0.00008 2.66546 R11 2.66564 0.00002 0.00003 -0.00007 -0.00004 2.66560 R12 2.66563 0.00003 0.00001 0.00003 0.00003 2.66566 A1 2.12825 -0.00005 -0.00128 0.00096 -0.00033 2.12793 A2 2.13145 -0.00009 0.00058 -0.00031 0.00026 2.13171 A3 2.02348 0.00014 0.00069 -0.00065 0.00006 2.02355 A4 2.12946 0.00008 -0.00054 0.00027 -0.00017 2.12928 A5 2.12949 0.00007 -0.00049 0.00017 -0.00021 2.12928 A6 2.02423 -0.00015 0.00089 -0.00044 0.00039 2.02462 A7 2.12830 -0.00006 -0.00132 0.00091 -0.00042 2.12788 A8 2.13144 -0.00009 0.00069 -0.00041 0.00028 2.13171 A9 2.02345 0.00015 0.00062 -0.00050 0.00014 2.02359 A10 2.16264 0.00025 0.00038 0.00093 0.00127 2.16391 A11 2.06005 -0.00012 0.00005 -0.00033 -0.00041 2.05964 A12 2.06006 -0.00013 0.00017 -0.00055 -0.00051 2.05955 A13 2.16618 -0.00019 -0.00169 0.00043 -0.00085 2.16533 A14 2.05840 0.00009 0.00133 -0.00078 0.00105 2.05944 A15 2.05850 0.00010 -0.00109 0.00039 -0.00019 2.05831 A16 2.16622 -0.00020 -0.00162 0.00027 -0.00093 2.16529 A17 2.05851 0.00010 -0.00104 0.00029 -0.00023 2.05827 A18 2.05836 0.00010 0.00118 -0.00053 0.00117 2.05953 D1 3.12047 0.00016 0.00896 0.00212 0.01108 3.13155 D2 0.01165 0.00003 -0.00688 0.00009 -0.00679 0.00486 D3 -0.01951 0.00008 0.00569 0.00198 0.00768 -0.01183 D4 -3.12832 -0.00005 -0.01015 -0.00005 -0.01020 -3.13852 D5 -3.12710 -0.00011 -0.00473 -0.00172 -0.00645 -3.13355 D6 -0.00158 -0.00005 -0.00703 0.00115 -0.00588 -0.00747 D7 0.01287 -0.00003 -0.00147 -0.00158 -0.00304 0.00984 D8 3.13839 0.00003 -0.00377 0.00129 -0.00247 3.13592 D9 3.13146 0.00008 0.00123 0.00101 0.00224 3.13370 D10 0.00594 0.00002 0.00350 -0.00184 0.00166 0.00760 D11 -0.00687 -0.00002 -0.00230 0.00122 -0.00108 -0.00795 D12 -3.13239 -0.00008 -0.00002 -0.00164 -0.00165 -3.13404 D13 -3.13157 -0.00008 -0.00124 -0.00103 -0.00227 -3.13383 D14 -0.00548 -0.00002 -0.00355 0.00177 -0.00177 -0.00725 D15 0.00676 0.00002 0.00228 -0.00123 0.00105 0.00781 D16 3.13285 0.00008 -0.00002 0.00157 0.00154 3.13439 D17 -3.12047 -0.00016 -0.00897 -0.00213 -0.01110 -3.13158 D18 -0.01166 -0.00003 0.00686 -0.00009 0.00677 -0.00488 D19 0.01941 -0.00008 -0.00570 -0.00199 -0.00771 0.01171 D20 3.12823 0.00005 0.01012 0.00005 0.01017 3.13840 D21 3.12721 0.00011 0.00476 0.00174 0.00650 3.13371 D22 0.00113 0.00006 0.00708 -0.00107 0.00601 0.00714 D23 -0.01267 0.00003 0.00150 0.00160 0.00309 -0.00958 D24 -3.13876 -0.00003 0.00382 -0.00121 0.00261 -3.13615 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.016351 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-3.816813D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.759489 0.488461 0.123654 2 1 0 -2.338139 1.513471 0.253908 3 5 0 0.994228 -1.148921 -0.523174 4 1 0 2.145865 -1.149267 -0.799200 5 5 0 -1.760025 -2.784561 0.125583 6 1 0 -2.339039 -3.809192 0.257075 7 15 0 -2.605405 -1.147796 0.330975 8 1 0 -3.979978 -1.147452 0.647302 9 15 0 0.040599 0.421242 -0.295323 10 1 0 0.725868 1.641759 -0.469869 11 15 0 0.040061 -2.718495 -0.293674 12 1 0 0.725066 -3.939439 -0.466529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184250 0.000000 3 B 3.268388 4.335534 0.000000 4 H 4.334236 5.320291 1.184255 0.000000 5 B 3.273022 4.338636 3.268350 4.334211 0.000000 6 H 4.338606 5.322664 4.335493 5.320271 1.184236 7 P 1.853616 2.675764 3.699584 4.883837 1.853605 8 H 2.807310 3.151334 5.110063 6.294309 2.807225 9 P 1.849426 2.674511 1.851144 2.674423 3.700890 10 H 2.803456 3.150944 2.804060 3.148758 5.111413 11 P 3.700961 4.885204 1.851126 2.674405 1.849446 12 H 5.111519 6.295751 2.804041 3.148714 2.803572 6 7 8 9 10 6 H 0.000000 7 P 2.675713 0.000000 8 H 3.151162 1.410502 0.000000 9 P 4.885120 3.139342 4.417509 0.000000 10 H 6.295631 4.418184 5.583257 1.410575 0.000000 11 P 2.674521 3.139390 4.417503 3.139738 4.417374 12 H 3.151080 4.418293 5.583301 4.417391 5.581199 11 12 11 P 0.000000 12 H 1.410608 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 -1.650385 0.917817 0.003933 2 1 0 -2.683948 1.495886 0.009621 3 5 0 0.028117 -1.886640 0.001487 4 1 0 0.045750 -3.070757 0.005488 5 5 0 1.622274 0.966563 0.003821 6 1 0 2.638126 1.575193 0.009416 7 15 0 -0.027014 1.812531 -0.002633 8 1 0 -0.047953 3.222855 0.005373 9 15 0 -1.556190 -0.929199 -0.001917 10 1 0 -2.766262 -1.653982 0.009875 11 15 0 1.583200 -0.882461 -0.001823 12 1 0 2.814320 -1.570957 0.009609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0940581 2.0916899 1.0464419 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.4715139570 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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=5775296. SCF Done: E(RB3LYP) = -1096.62175367 A.U. after 9 cycles Convg = 0.5348D-08 -V/T = 2.0040 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 5 -0.001132878 -0.000642234 0.000391470 2 1 0.000070454 0.000030760 0.000021987 3 5 0.000175009 -0.000001199 -0.000045399 4 1 0.000007440 0.000002153 0.000034895 5 5 -0.001123790 0.000637296 0.000384746 6 1 0.000066825 -0.000040518 0.000023750 7 15 0.000643693 -0.000009831 -0.000303459 8 1 -0.000056697 0.000007885 -0.000015697 9 15 0.000691525 0.000176501 -0.000292302 10 1 -0.000009725 0.000046159 0.000042409 11 15 0.000697976 -0.000173815 -0.000291329 12 1 -0.000029832 -0.000033158 0.000048929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132878 RMS 0.000388328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000804485 RMS 0.000207569 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -1.59D-05 DEPred=-3.82D-06 R= 4.16D+00 SS= 1.41D+00 RLast= 3.02D-02 DXNew= 4.0363D+00 9.0468D-02 Trust test= 4.16D+00 RLast= 3.02D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00350 0.00439 0.01426 0.02644 0.03695 Eigenvalues --- 0.07050 0.07051 0.07051 0.07061 0.15840 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16324 Eigenvalues --- 0.17780 0.21620 0.22011 0.25635 0.25643 Eigenvalues --- 0.26184 0.26186 0.26237 0.28225 0.31812 Eigenvalues --- 0.46209 1.14083 1.18238 1.25339 1.25381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.37296984D-06. DIIS coeffs: 2.08868 -0.70359 -0.89488 0.93020 -0.42041 Iteration 1 RMS(Cart)= 0.00474391 RMS(Int)= 0.00009265 Iteration 2 RMS(Cart)= 0.00002935 RMS(Int)= 0.00008858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23791 -0.00001 0.00025 -0.00024 0.00002 2.23793 R2 3.50283 -0.00063 -0.00279 -0.00030 -0.00311 3.49971 R3 3.49491 0.00080 0.00188 0.00075 0.00263 3.49754 R4 2.23792 0.00000 0.00017 -0.00014 0.00003 2.23794 R5 3.49816 0.00018 0.00026 0.00025 0.00054 3.49869 R6 3.49812 0.00018 0.00027 0.00026 0.00055 3.49867 R7 2.23788 0.00001 0.00017 -0.00010 0.00007 2.23795 R8 3.50281 -0.00063 -0.00278 -0.00030 -0.00310 3.49970 R9 3.49495 0.00080 0.00187 0.00074 0.00262 3.49756 R10 2.66546 0.00005 0.00019 0.00000 0.00020 2.66566 R11 2.66560 0.00003 0.00006 -0.00001 0.00005 2.66565 R12 2.66566 0.00001 0.00006 -0.00013 -0.00007 2.66559 A1 2.12793 0.00003 -0.00060 0.00099 0.00038 2.12831 A2 2.13171 -0.00013 -0.00038 -0.00056 -0.00095 2.13077 A3 2.02355 0.00011 0.00102 -0.00043 0.00056 2.02410 A4 2.12928 0.00006 -0.00037 0.00035 -0.00008 2.12920 A5 2.12928 0.00006 -0.00041 0.00043 -0.00004 2.12924 A6 2.02462 -0.00012 0.00084 -0.00077 0.00012 2.02474 A7 2.12788 0.00004 -0.00068 0.00110 0.00040 2.12829 A8 2.13171 -0.00013 -0.00036 -0.00051 -0.00088 2.13084 A9 2.02359 0.00009 0.00109 -0.00059 0.00047 2.02406 A10 2.16391 0.00011 0.00012 0.00062 0.00067 2.16458 A11 2.05964 -0.00007 0.00003 -0.00042 -0.00039 2.05925 A12 2.05955 -0.00005 0.00003 -0.00022 -0.00019 2.05936 A13 2.16533 -0.00010 -0.00122 0.00052 -0.00091 2.16442 A14 2.05944 0.00000 0.00135 -0.00068 0.00039 2.05983 A15 2.05831 0.00010 0.00071 0.00019 0.00062 2.05893 A16 2.16529 -0.00008 -0.00129 0.00068 -0.00082 2.16447 A17 2.05827 0.00011 0.00072 0.00028 0.00072 2.05899 A18 2.05953 -0.00003 0.00141 -0.00094 0.00019 2.05972 D1 3.13155 0.00007 0.01184 0.00014 0.01196 -3.13967 D2 0.00486 0.00001 -0.00464 0.00127 -0.00337 0.00149 D3 -0.01183 0.00008 0.01007 0.00081 0.01086 -0.00096 D4 -3.13852 0.00002 -0.00642 0.00194 -0.00447 3.14019 D5 -3.13355 -0.00003 -0.01014 -0.00048 -0.01062 3.13901 D6 -0.00747 0.00003 0.00435 0.00154 0.00587 -0.00160 D7 0.00984 -0.00004 -0.00836 -0.00115 -0.00952 0.00031 D8 3.13592 0.00001 0.00613 0.00087 0.00697 -3.14029 D9 3.13370 0.00004 0.00859 0.00006 0.00866 -3.14083 D10 0.00760 -0.00001 -0.00587 -0.00195 -0.00783 -0.00023 D11 -0.00795 0.00001 0.00691 0.00143 0.00833 0.00038 D12 -3.13404 -0.00005 -0.00755 -0.00058 -0.00815 3.14099 D13 -3.13383 -0.00004 -0.00860 -0.00004 -0.00865 3.14070 D14 -0.00725 0.00001 0.00581 0.00196 0.00778 0.00053 D15 0.00781 0.00000 -0.00692 -0.00141 -0.00833 -0.00052 D16 3.13439 0.00005 0.00749 0.00059 0.00811 -3.14069 D17 -3.13158 -0.00007 -0.01188 -0.00015 -0.01200 3.13961 D18 -0.00488 -0.00001 0.00460 -0.00128 0.00333 -0.00155 D19 0.01171 -0.00008 -0.01008 -0.00079 -0.01086 0.00085 D20 3.13840 -0.00002 0.00640 -0.00192 0.00447 -3.14031 D21 3.13371 0.00003 0.01019 0.00046 0.01066 -3.13882 D22 0.00714 -0.00003 -0.00426 -0.00154 -0.00578 0.00136 D23 -0.00958 0.00004 0.00839 0.00111 0.00952 -0.00006 D24 -3.13615 -0.00001 -0.00606 -0.00090 -0.00693 3.14011 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.014394 0.001800 NO RMS Displacement 0.004743 0.001200 NO Predicted change in Energy=-6.908448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.760699 0.487249 0.122189 2 1 0 -2.337466 1.512325 0.260141 3 5 0 0.994183 -1.148891 -0.526284 4 1 0 2.147014 -1.149214 -0.797343 5 5 0 -1.761230 -2.783450 0.124117 6 1 0 -2.338346 -3.808174 0.263346 7 15 0 -2.606735 -1.147848 0.323359 8 1 0 -3.979284 -1.147361 0.648818 9 15 0 0.039588 0.421574 -0.302280 10 1 0 0.727258 1.642535 -0.464024 11 15 0 0.039044 -2.718773 -0.300622 12 1 0 0.726282 -3.940164 -0.460688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184260 0.000000 3 B 3.269074 4.335945 0.000000 4 H 4.335178 5.320961 1.184268 0.000000 5 B 3.270699 4.336385 3.269114 4.335226 0.000000 6 H 4.336387 5.320500 4.336018 5.321051 1.184275 7 P 1.851968 2.674513 3.699799 4.884067 1.851964 8 H 2.805602 3.149692 5.110405 6.294673 2.805684 9 P 1.850817 2.675153 1.851429 2.674641 3.700938 10 H 2.805043 3.151810 2.804850 3.149709 5.111539 11 P 3.700867 4.885125 1.851417 2.674656 1.850830 12 H 5.111438 6.295695 2.804867 3.149797 2.804942 6 7 8 9 10 6 H 0.000000 7 P 2.674504 0.000000 8 H 3.149793 1.410607 0.000000 9 P 4.885210 3.139672 4.417859 0.000000 10 H 6.295810 4.418339 5.583321 1.410601 0.000000 11 P 2.675226 3.139634 4.417887 3.140348 4.418297 12 H 3.151760 4.418231 5.583288 4.418303 5.582700 11 12 11 P 0.000000 12 H 1.410572 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 1.611069 0.984276 -0.000579 2 1 0 2.620717 1.603208 0.001698 3 5 0 0.047498 -1.886629 0.000353 4 1 0 0.077319 -3.070521 0.001386 5 5 0 -1.658595 0.901983 -0.000469 6 1 0 -2.698099 1.469372 0.001939 7 15 0 -0.045633 1.811997 0.000027 8 1 0 -0.081053 3.222159 0.001464 9 15 0 1.592497 -0.866448 -0.000145 10 1 0 2.831043 -1.541576 0.001032 11 15 0 -1.546856 -0.945471 -0.000235 12 1 0 -2.749892 -1.681961 0.001245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0933171 2.0919386 1.0463139 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.4557205128 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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=5775296. SCF Done: E(RB3LYP) = -1096.62176209 A.U. after 13 cycles Convg = 0.3743D-08 -V/T = 2.0040 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 5 -0.000378885 -0.000067710 0.000249844 2 1 0.000037193 0.000034240 -0.000087302 3 5 0.000144341 0.000012074 -0.000035007 4 1 -0.000000833 -0.000003936 -0.000005268 5 5 -0.000385137 0.000078116 0.000249829 6 1 0.000047164 -0.000025098 -0.000090223 7 15 0.000131391 0.000019382 -0.000098401 8 1 -0.000010330 -0.000010815 -0.000008012 9 15 0.000249791 -0.000005844 -0.000094167 10 1 -0.000043500 0.000019246 0.000004978 11 15 0.000226502 -0.000016622 -0.000084459 12 1 -0.000017696 -0.000033031 -0.000001812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385137 RMS 0.000132512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000297820 RMS 0.000071742 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -8.42D-06 DEPred=-6.91D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 4.0363D+00 1.2514D-01 Trust test= 1.22D+00 RLast= 4.17D-02 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00355 0.00420 0.01421 0.02603 0.03827 Eigenvalues --- 0.07027 0.07051 0.07051 0.07051 0.15700 Eigenvalues --- 0.15975 0.16000 0.16000 0.16005 0.16020 Eigenvalues --- 0.17554 0.21687 0.22020 0.25634 0.25649 Eigenvalues --- 0.26184 0.26187 0.26239 0.28214 0.31270 Eigenvalues --- 0.38656 1.14079 1.18143 1.25339 1.25381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.25098052D-07. DIIS coeffs: 1.30176 -0.41776 -0.15880 0.37976 -0.10497 Iteration 1 RMS(Cart)= 0.00068880 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000914 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23793 0.00000 0.00000 0.00001 0.00001 2.23794 R2 3.49971 -0.00009 0.00005 -0.00025 -0.00021 3.49951 R3 3.49754 0.00030 0.00089 0.00021 0.00109 3.49863 R4 2.23794 0.00000 0.00003 -0.00003 0.00001 2.23795 R5 3.49869 0.00008 0.00057 -0.00004 0.00053 3.49923 R6 3.49867 0.00008 0.00057 -0.00003 0.00054 3.49921 R7 2.23795 -0.00001 0.00003 -0.00007 -0.00005 2.23791 R8 3.49970 -0.00008 0.00005 -0.00024 -0.00019 3.49951 R9 3.49756 0.00030 0.00088 0.00021 0.00109 3.49865 R10 2.66566 0.00001 0.00015 -0.00005 0.00009 2.66575 R11 2.66565 -0.00001 0.00012 -0.00011 0.00001 2.66566 R12 2.66559 0.00002 0.00008 0.00004 0.00012 2.66572 A1 2.12831 0.00008 0.00037 0.00041 0.00077 2.12908 A2 2.13077 -0.00007 -0.00057 -0.00016 -0.00073 2.13004 A3 2.02410 -0.00001 0.00020 -0.00025 -0.00004 2.02406 A4 2.12920 0.00005 0.00000 0.00023 0.00023 2.12944 A5 2.12924 0.00004 0.00000 0.00016 0.00017 2.12941 A6 2.02474 -0.00009 0.00000 -0.00039 -0.00040 2.02434 A7 2.12829 0.00007 0.00039 0.00036 0.00075 2.12903 A8 2.13084 -0.00008 -0.00057 -0.00026 -0.00083 2.13001 A9 2.02406 0.00001 0.00018 -0.00010 0.00008 2.02414 A10 2.16458 0.00003 -0.00006 0.00017 0.00009 2.16467 A11 2.05925 0.00000 0.00005 0.00004 0.00006 2.05931 A12 2.05936 -0.00003 0.00010 -0.00022 -0.00015 2.05921 A13 2.16442 0.00004 -0.00017 0.00036 0.00020 2.16462 A14 2.05983 -0.00008 -0.00029 -0.00039 -0.00066 2.05917 A15 2.05893 0.00004 0.00042 0.00002 0.00046 2.05939 A16 2.16447 0.00002 -0.00015 0.00021 0.00007 2.16454 A17 2.05899 0.00003 0.00044 -0.00009 0.00036 2.05936 A18 2.05972 -0.00005 -0.00033 -0.00012 -0.00043 2.05929 D1 -3.13967 -0.00003 0.00034 -0.00061 -0.00027 -3.13994 D2 0.00149 -0.00003 0.00089 -0.00010 0.00079 0.00228 D3 -0.00096 0.00004 0.00066 -0.00009 0.00057 -0.00040 D4 3.14019 0.00004 0.00121 0.00042 0.00163 -3.14137 D5 3.13901 0.00005 0.00045 0.00036 0.00081 3.13982 D6 -0.00160 0.00004 0.00035 0.00004 0.00039 -0.00121 D7 0.00031 -0.00002 0.00012 -0.00016 -0.00003 0.00028 D8 -3.14029 -0.00003 0.00003 -0.00048 -0.00045 -3.14075 D9 -3.14083 -0.00001 -0.00055 0.00009 -0.00046 -3.14129 D10 -0.00023 0.00000 -0.00044 0.00041 -0.00004 -0.00026 D11 0.00038 0.00001 -0.00083 0.00037 -0.00046 -0.00008 D12 3.14099 0.00002 -0.00073 0.00069 -0.00004 3.14095 D13 3.14070 0.00001 0.00056 -0.00008 0.00048 3.14118 D14 0.00053 0.00000 0.00044 -0.00042 0.00001 0.00054 D15 -0.00052 0.00000 0.00084 -0.00036 0.00048 -0.00004 D16 -3.14069 -0.00002 0.00072 -0.00071 0.00002 -3.14067 D17 3.13961 0.00003 -0.00035 0.00062 0.00027 3.13988 D18 -0.00155 0.00003 -0.00089 0.00011 -0.00078 -0.00233 D19 0.00085 -0.00004 -0.00065 0.00010 -0.00055 0.00030 D20 -3.14031 -0.00004 -0.00120 -0.00041 -0.00161 3.14127 D21 -3.13882 -0.00005 -0.00045 -0.00038 -0.00083 -3.13965 D22 0.00136 -0.00004 -0.00034 -0.00003 -0.00037 0.00099 D23 -0.00006 0.00002 -0.00015 0.00014 -0.00001 -0.00007 D24 3.14011 0.00003 -0.00004 0.00049 0.00046 3.14057 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-4.288800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.760936 0.487256 0.122897 2 1 0 -2.337096 1.512767 0.260220 3 5 0 0.994778 -1.148926 -0.526636 4 1 0 2.147464 -1.149280 -0.798326 5 5 0 -1.761454 -2.783333 0.124812 6 1 0 -2.337962 -3.808457 0.263401 7 15 0 -2.606915 -1.147786 0.323743 8 1 0 -3.979925 -1.147453 0.647462 9 15 0 0.039841 0.421574 -0.302009 10 1 0 0.726643 1.643008 -0.463904 11 15 0 0.039323 -2.718861 -0.300333 12 1 0 0.725849 -3.940700 -0.460599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184268 0.000000 3 B 3.270008 4.336490 0.000000 4 H 4.336184 5.321493 1.184271 0.000000 5 B 3.270590 4.336609 3.269936 4.336121 0.000000 6 H 4.336572 5.321226 4.336407 5.321422 1.184251 7 P 1.851860 2.674955 3.700722 4.884993 1.851862 8 H 2.805594 3.150495 5.111378 6.295649 2.805509 9 P 1.851394 2.675189 1.851711 2.675067 3.701117 10 H 2.805022 3.150844 2.805482 3.150784 5.111723 11 P 3.701249 4.885516 1.851703 2.675040 1.851405 12 H 5.111885 6.296151 2.805474 3.150726 2.805152 6 7 8 9 10 6 H 0.000000 7 P 2.674911 0.000000 8 H 3.150315 1.410656 0.000000 9 P 4.885366 3.140028 4.418355 0.000000 10 H 6.295972 4.418318 5.583332 1.410606 0.000000 11 P 2.675164 3.140116 4.418370 3.140435 4.418718 12 H 3.150969 4.418470 5.583398 4.418732 5.583709 11 12 11 P 0.000000 12 H 1.410636 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 1.715406 0.789006 -0.000260 2 1 0 2.791024 1.284520 0.001518 3 5 0 -0.174124 -1.879820 -0.000038 4 1 0 -0.283346 -3.059043 0.000405 5 5 0 -1.541248 1.090611 -0.000171 6 1 0 -2.507524 1.775268 0.001722 7 15 0 0.167219 1.805127 -0.000004 8 1 0 0.297233 3.209778 -0.000435 9 15 0 1.479910 -1.047350 -0.000049 10 1 0 2.631304 -1.862273 0.000818 11 15 0 -1.647145 -0.757764 -0.000128 12 1 0 -2.928620 -1.347437 0.001025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0924947 2.0918115 1.0460766 Standard basis: 3-21G (6D, 7F) There are 78 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 78 basis functions, 144 primitive gaussians, 78 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 356.4159585718 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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) (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=5775296. SCF Done: E(RB3LYP) = -1096.62175669 A.U. after 10 cycles Convg = 0.2654D-08 -V/T = 2.0040 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 5 -0.000140132 -0.000048261 0.000138633 2 1 0.000013288 0.000001733 -0.000066749 3 5 0.000032732 -0.000005588 -0.000000601 4 1 -0.000004221 -0.000000463 -0.000001394 5 5 -0.000087490 0.000056017 0.000125379 6 1 0.000000183 -0.000018207 -0.000063860 7 15 0.000055253 -0.000007257 -0.000062447 8 1 0.000029132 -0.000006044 0.000005806 9 15 0.000027482 -0.000019322 -0.000030651 10 1 0.000029175 0.000000638 -0.000009488 11 15 0.000042268 0.000016995 -0.000028484 12 1 0.000002331 0.000029759 -0.000006144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140132 RMS 0.000050721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000088210 RMS 0.000027443 Search for a local minimum. Step number 23 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 14 15 16 17 18 19 20 21 22 23 DE= 5.40D-06 DEPred=-4.29D-07 R=-1.26D+01 Trust test=-1.26D+01 RLast= 4.11D-03 DXMaxT set to 1.20D+00 Eigenvalues --- 0.00361 0.00402 0.01422 0.02538 0.04312 Eigenvalues --- 0.05433 0.07051 0.07051 0.07051 0.12933 Eigenvalues --- 0.15859 0.15988 0.16000 0.16000 0.16151 Eigenvalues --- 0.17019 0.21586 0.22065 0.25557 0.25650 Eigenvalues --- 0.26160 0.26184 0.26239 0.27882 0.29077 Eigenvalues --- 0.36330 1.14176 1.17587 1.25339 1.25380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.06166955D-07. DIIS coeffs: 1.40964 -0.46769 0.07543 0.01407 -0.03146 Iteration 1 RMS(Cart)= 0.00030908 RMS(Int)= 0.00000407 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.23794 -0.00001 0.00000 -0.00007 -0.00007 2.23788 R2 3.49951 -0.00006 0.00001 -0.00009 -0.00008 3.49942 R3 3.49863 0.00009 0.00024 0.00013 0.00036 3.49899 R4 2.23795 0.00000 -0.00001 -0.00001 -0.00002 2.23793 R5 3.49923 -0.00001 0.00012 0.00001 0.00013 3.49936 R6 3.49921 -0.00003 0.00013 -0.00001 0.00012 3.49933 R7 2.23791 0.00001 -0.00003 0.00006 0.00003 2.23794 R8 3.49951 -0.00006 0.00001 -0.00010 -0.00009 3.49942 R9 3.49865 0.00006 0.00024 0.00009 0.00032 3.49897 R10 2.66575 -0.00003 0.00000 -0.00010 -0.00009 2.66566 R11 2.66566 0.00002 -0.00002 0.00014 0.00012 2.66578 R12 2.66572 -0.00002 0.00004 -0.00011 -0.00008 2.66564 A1 2.12908 0.00004 0.00027 0.00021 0.00047 2.12956 A2 2.13004 -0.00002 -0.00018 -0.00021 -0.00039 2.12965 A3 2.02406 -0.00001 -0.00009 0.00000 -0.00009 2.02398 A4 2.12944 0.00002 0.00010 0.00004 0.00015 2.12958 A5 2.12941 0.00001 0.00008 -0.00001 0.00006 2.12947 A6 2.02434 -0.00003 -0.00018 -0.00003 -0.00021 2.02413 A7 2.12903 0.00003 0.00026 0.00013 0.00038 2.12942 A8 2.13001 -0.00002 -0.00022 -0.00008 -0.00030 2.12971 A9 2.02414 -0.00001 -0.00003 -0.00005 -0.00008 2.02406 A10 2.16467 0.00002 0.00007 0.00006 0.00011 2.16478 A11 2.05931 -0.00001 0.00004 -0.00003 -0.00001 2.05930 A12 2.05921 -0.00001 -0.00006 -0.00003 -0.00011 2.05910 A13 2.16462 0.00001 0.00016 -0.00003 0.00012 2.16475 A14 2.05917 0.00003 -0.00025 0.00043 0.00017 2.05935 A15 2.05939 -0.00005 0.00011 -0.00040 -0.00030 2.05909 A16 2.16454 0.00002 0.00010 0.00005 0.00014 2.16468 A17 2.05936 -0.00003 0.00006 -0.00022 -0.00016 2.05920 A18 2.05929 0.00001 -0.00014 0.00017 0.00002 2.05931 D1 -3.13994 -0.00003 -0.00013 -0.00034 -0.00047 -3.14041 D2 0.00228 -0.00003 -0.00018 -0.00068 -0.00086 0.00142 D3 -0.00040 0.00001 0.00027 0.00028 0.00055 0.00015 D4 -3.14137 0.00001 0.00022 -0.00006 0.00016 -3.14120 D5 3.13982 0.00003 0.00031 0.00041 0.00072 3.14054 D6 -0.00121 0.00003 0.00007 0.00023 0.00030 -0.00091 D7 0.00028 -0.00001 -0.00009 -0.00021 -0.00030 -0.00002 D8 -3.14075 -0.00002 -0.00034 -0.00039 -0.00072 -3.14147 D9 -3.14129 0.00000 -0.00023 0.00010 -0.00013 -3.14142 D10 -0.00026 0.00000 0.00001 0.00028 0.00030 0.00003 D11 -0.00008 0.00001 -0.00007 0.00014 0.00007 -0.00001 D12 3.14095 0.00001 0.00017 0.00032 0.00049 3.14144 D13 3.14118 0.00000 0.00024 -0.00010 0.00014 3.14132 D14 0.00054 0.00000 -0.00002 -0.00031 -0.00034 0.00021 D15 -0.00004 -0.00001 0.00008 -0.00013 -0.00005 -0.00009 D16 -3.14067 -0.00002 -0.00018 -0.00035 -0.00053 -3.14120 D17 3.13988 0.00003 0.00014 0.00035 0.00048 3.14036 D18 -0.00233 0.00003 0.00018 0.00069 0.00087 -0.00147 D19 0.00030 -0.00001 -0.00026 -0.00027 -0.00054 -0.00024 D20 3.14127 -0.00001 -0.00022 0.00006 -0.00015 3.14112 D21 -3.13965 -0.00003 -0.00032 -0.00042 -0.00074 -3.14039 D22 0.00099 -0.00003 -0.00006 -0.00021 -0.00027 0.00072 D23 -0.00007 0.00001 0.00008 0.00020 0.00028 0.00021 D24 3.14057 0.00002 0.00034 0.00042 0.00075 3.14132 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.687123D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1843 -DE/DX = 0.0 ! ! R2 R(1,7) 1.8519 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.8514 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1843 -DE/DX = 0.0 ! ! R5 R(3,9) 1.8517 -DE/DX = 0.0 ! ! R6 R(3,11) 1.8517 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1843 -DE/DX = 0.0 ! ! R8 R(5,7) 1.8519 -DE/DX = -0.0001 ! ! R9 R(5,11) 1.8514 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.4107 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4106 -DE/DX = 0.0 ! ! R12 R(11,12) 1.4106 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.9873 -DE/DX = 0.0 ! ! A2 A(2,1,9) 122.0422 -DE/DX = 0.0 ! ! A3 A(7,1,9) 115.9703 -DE/DX = 0.0 ! ! A4 A(4,3,9) 122.0078 -DE/DX = 0.0 ! ! A5 A(4,3,11) 122.0061 -DE/DX = 0.0 ! ! A6 A(9,3,11) 115.9861 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.9847 -DE/DX = 0.0 ! ! A8 A(6,5,11) 122.0405 -DE/DX = 0.0 ! ! A9 A(7,5,11) 115.9747 -DE/DX = 0.0 ! ! A10 A(1,7,5) 124.0262 -DE/DX = 0.0 ! ! A11 A(1,7,8) 117.9899 -DE/DX = 0.0 ! ! A12 A(5,7,8) 117.9839 -DE/DX = 0.0 ! ! A13 A(1,9,3) 124.0238 -DE/DX = 0.0 ! ! A14 A(1,9,10) 117.982 -DE/DX = 0.0 ! ! A15 A(3,9,10) 117.9943 -DE/DX = 0.0 ! ! A16 A(3,11,5) 124.0189 -DE/DX = 0.0 ! ! A17 A(3,11,12) 117.9925 -DE/DX = 0.0 ! ! A18 A(5,11,12) 117.9886 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) -179.9052 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.1304 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) -0.0227 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) -179.9871 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) 179.8984 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) -0.0691 -DE/DX = 0.0 ! ! D7 D(7,1,9,3) 0.0159 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) -179.9516 -DE/DX = 0.0 ! ! D9 D(4,3,9,1) -179.9826 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) -0.0151 -DE/DX = 0.0 ! ! D11 D(11,3,9,1) -0.0043 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 179.9632 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) 179.9762 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.031 -DE/DX = 0.0 ! ! D15 D(9,3,11,5) -0.002 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) -179.9472 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) 179.9019 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) -0.1338 -DE/DX = 0.0 ! ! D19 D(11,5,7,1) 0.0171 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 179.9814 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) -179.8887 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) 0.0565 -DE/DX = 0.0 ! ! D23 D(7,5,11,3) -0.004 -DE/DX = 0.0 ! ! D24 D(7,5,11,12) 179.9413 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.760936 0.487256 0.122897 2 1 0 -2.337096 1.512767 0.260220 3 5 0 0.994778 -1.148926 -0.526636 4 1 0 2.147464 -1.149280 -0.798326 5 5 0 -1.761454 -2.783333 0.124812 6 1 0 -2.337962 -3.808457 0.263401 7 15 0 -2.606915 -1.147786 0.323743 8 1 0 -3.979925 -1.147453 0.647462 9 15 0 0.039841 0.421574 -0.302009 10 1 0 0.726643 1.643008 -0.463904 11 15 0 0.039323 -2.718861 -0.300333 12 1 0 0.725849 -3.940700 -0.460599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.184268 0.000000 3 B 3.270008 4.336490 0.000000 4 H 4.336184 5.321493 1.184271 0.000000 5 B 3.270590 4.336609 3.269936 4.336121 0.000000 6 H 4.336572 5.321226 4.336407 5.321422 1.184251 7 P 1.851860 2.674955 3.700722 4.884993 1.851862 8 H 2.805594 3.150495 5.111378 6.295649 2.805509 9 P 1.851394 2.675189 1.851711 2.675067 3.701117 10 H 2.805022 3.150844 2.805482 3.150784 5.111723 11 P 3.701249 4.885516 1.851703 2.675040 1.851405 12 H 5.111885 6.296151 2.805474 3.150726 2.805152 6 7 8 9 10 6 H 0.000000 7 P 2.674911 0.000000 8 H 3.150315 1.410656 0.000000 9 P 4.885366 3.140028 4.418355 0.000000 10 H 6.295972 4.418318 5.583332 1.410606 0.000000 11 P 2.675164 3.140116 4.418370 3.140435 4.418718 12 H 3.150969 4.418470 5.583398 4.418732 5.583709 11 12 11 P 0.000000 12 H 1.410636 0.000000 Stoichiometry B3H6P3 Framework group C1[X(B3H6P3)] 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 5 0 1.715406 0.789006 -0.000260 2 1 0 2.791024 1.284520 0.001518 3 5 0 -0.174124 -1.879820 -0.000038 4 1 0 -0.283346 -3.059043 0.000405 5 5 0 -1.541248 1.090611 -0.000171 6 1 0 -2.507524 1.775268 0.001722 7 15 0 0.167219 1.805127 -0.000004 8 1 0 0.297233 3.209778 -0.000435 9 15 0 1.479910 -1.047350 -0.000049 10 1 0 2.631304 -1.862273 0.000818 11 15 0 -1.647145 -0.757764 -0.000128 12 1 0 -2.928620 -1.347437 0.001025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0924947 2.0918115 1.0460766 ********************************************************************** 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) (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 -- -76.52843 -76.52842 -76.52841 -6.73540 -6.73510 Alpha occ. eigenvalues -- -6.73507 -6.51727 -6.51725 -6.51675 -4.68190 Alpha occ. eigenvalues -- -4.68188 -4.68184 -4.67970 -4.67969 -4.67954 Alpha occ. eigenvalues -- -4.67590 -4.67588 -4.67583 -0.70499 -0.65241 Alpha occ. eigenvalues -- -0.65235 -0.50815 -0.50813 -0.47676 -0.41903 Alpha occ. eigenvalues -- -0.39362 -0.39355 -0.36652 -0.33120 -0.33114 Alpha occ. eigenvalues -- -0.30585 -0.23957 -0.23952 Alpha virt. eigenvalues -- -0.04994 -0.04991 0.00900 0.04945 0.04953 Alpha virt. eigenvalues -- 0.05084 0.09350 0.09357 0.12305 0.15742 Alpha virt. eigenvalues -- 0.15746 0.26269 0.26276 0.28826 0.34833 Alpha virt. eigenvalues -- 0.37816 0.38945 0.41723 0.42112 0.42112 Alpha virt. eigenvalues -- 0.44869 0.44872 0.45526 0.47712 0.47713 Alpha virt. eigenvalues -- 0.50929 0.50932 0.55748 0.55942 0.61281 Alpha virt. eigenvalues -- 0.61286 0.68954 0.68955 0.70858 0.74511 Alpha virt. eigenvalues -- 0.74519 0.98778 0.98786 0.99304 1.07038 Alpha virt. eigenvalues -- 1.07043 1.16594 1.18520 1.18521 1.46162 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.263072 0.423186 -0.032193 0.001704 -0.032196 0.001701 2 H 0.423186 0.584522 0.001702 0.000000 0.001701 0.000000 3 B -0.032193 0.001702 4.262841 0.423182 -0.032197 0.001702 4 H 0.001704 0.000000 0.423182 0.584566 0.001704 0.000000 5 B -0.032196 0.001701 -0.032197 0.001704 4.263082 0.423186 6 H 0.001701 0.000000 0.001702 0.000000 0.423186 0.584515 7 P 0.394976 -0.019173 -0.009893 -0.000173 0.395028 -0.019170 8 H -0.029491 -0.001093 -0.000061 0.000000 -0.029496 -0.001094 9 P 0.394949 -0.019152 0.395051 -0.019175 -0.009872 -0.000173 10 H -0.029529 -0.001094 -0.029500 -0.001094 -0.000061 0.000000 11 P -0.009872 -0.000173 0.395041 -0.019177 0.394907 -0.019159 12 H -0.000061 0.000000 -0.029502 -0.001093 -0.029522 -0.001093 7 8 9 10 11 12 1 B 0.394976 -0.029491 0.394949 -0.029529 -0.009872 -0.000061 2 H -0.019173 -0.001093 -0.019152 -0.001094 -0.000173 0.000000 3 B -0.009893 -0.000061 0.395051 -0.029500 0.395041 -0.029502 4 H -0.000173 0.000000 -0.019175 -0.001094 -0.019177 -0.001093 5 B 0.395028 -0.029496 -0.009872 -0.000061 0.394907 -0.029522 6 H -0.019170 -0.001094 -0.000173 0.000000 -0.019159 -0.001093 7 P 13.807268 0.342735 -0.088607 0.001362 -0.088605 0.001361 8 H 0.342735 0.682326 0.001361 -0.000002 0.001361 -0.000002 9 P -0.088607 0.001361 13.806747 0.342754 -0.088551 0.001360 10 H 0.001362 -0.000002 0.342754 0.682332 0.001360 -0.000002 11 P -0.088605 0.001361 -0.088551 0.001360 13.806762 0.342746 12 H 0.001361 -0.000002 0.001360 -0.000002 0.342746 0.682334 Mulliken atomic charges: 1 1 B -0.346245 2 H 0.029576 3 B -0.346174 4 H 0.029557 5 B -0.346264 6 H 0.029585 7 P 0.282892 8 H 0.033455 9 P 0.283309 10 H 0.033475 11 P 0.283360 12 H 0.033474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.316669 3 B -0.316617 5 B -0.316679 7 P 0.316347 9 P 0.316784 11 P 0.316834 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1064.9235 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0016 Z= 0.0003 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.7504 YY= -56.7535 ZZ= -65.8195 XY= -0.0003 XZ= -0.0010 YZ= -0.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0241 YY= 3.0209 ZZ= -6.0450 XY= -0.0003 XZ= -0.0010 YZ= -0.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3936 YYY= 11.9194 ZZZ= 0.0037 XYY= 3.3907 XXY= -11.9290 XXZ= 0.0131 XZZ= -0.0009 YZZ= -0.0024 YYZ= 0.0030 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.3541 YYYY= -752.1717 ZZZZ= -99.5889 XXXY= 0.0013 XXXZ= -0.0071 YYYX= -0.0017 YYYZ= -0.0153 ZZZX= -0.0006 ZZZY= -0.0037 XXYY= -250.7508 XXZZ= -157.6094 YYZZ= -157.5782 XXYZ= -0.0140 YYXZ= 0.0002 ZZXY= -0.0007 N-N= 3.564159585718D+02 E-N=-3.314090913739D+03 KE= 1.092264572319D+03 1|1|UNPC-CH-LAPTOP-03|FOpt|RB3LYP|3-21G|B3H6P3|RW507|06-Feb-2010|0||# opt b3lyp/3-21g geom=connectivity||ross_B3P3H6_opt||0,1|B,-1.760935991 5,0.48725636,0.1228974264|H,-2.3370960573,1.5127673347,0.2602196728|B, 0.994778291,-1.1489262535,-0.526636496|H,2.1474635078,-1.1492800727,-0 .7983260581|B,-1.761453564,-2.7833328874,0.1248119675|H,-2.3379622784, -3.8084573519,0.2634014692|P,-2.6069154649,-1.1477862602,0.3237433412| H,-3.9799248967,-1.1474532756,0.6474622941|P,0.0398414172,0.4215738219 ,-0.3020087795|H,0.7266433045,1.6430083608,-0.4639041162|P,0.039323252 5,-2.71886096,-0.3003331355|H,0.7258494399,-3.940700006,-0.460598626|| Version=IA32W-G09RevA.02|State=1-A|HF=-1096.6217567|RMSD=2.654e-009|RM SF=5.072e-005|Dipole=0.0006619,-0.0000393,-0.0000336|Quadrupole=1.8915 424,2.2483456,-4.139888,-0.0009032,-1.5044517,-0.0037797|PG=C01 [X(B3H 6P3)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 19 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 06 14:07:33 2010.