Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- NPA_PH3AlH3_Opt --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.72845 1.49467 0. H -3.72867 -0.07261 -0.90492 H -3.72873 -0.07265 0.90486 H -1.43758 -0.59494 0.00006 H -1.43806 0.97228 -0.90498 H -1.43804 0.97236 0.90492 Al -1.83308 0.44974 0. P -3.33333 0.44974 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.728447 1.494666 0.000000 2 1 0 -3.728669 -0.072607 -0.904922 3 1 0 -3.728728 -0.072652 0.904863 4 1 0 -1.437583 -0.594944 0.000060 5 1 0 -1.438061 0.972277 -0.904978 6 1 0 -1.438043 0.972359 0.904921 7 13 0 -1.833083 0.449735 0.000000 8 15 0 -3.333333 0.449735 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 Al 2.164321 2.164479 2.164517 1.117038 1.117174 8 P 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 Al 1.117173 0.000000 8 P 2.164288 1.500250 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.101099 0.077256 1.042058 2 1 0 -1.101332 0.863820 -0.587834 3 1 0 -1.101389 -0.941015 -0.454066 4 1 0 1.189752 -0.077304 -1.041843 5 1 0 1.189282 0.941135 0.454171 6 1 0 1.189303 -0.863804 0.588074 7 13 0 0.794258 -0.000002 -0.000025 8 15 0 -0.705992 -0.000004 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501020 11.5636685 11.5635667 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6363431140 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 2.75D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.358289350 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 1.9917 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.04585 -55.83758 -6.59050 -4.75043 -4.74385 Alpha occ. eigenvalues -- -4.74385 -4.05558 -2.61632 -2.59573 -2.59573 Alpha occ. eigenvalues -- -0.80427 -0.53133 -0.53133 -0.48938 -0.29307 Alpha occ. eigenvalues -- -0.28814 -0.28811 Alpha virt. eigenvalues -- 0.02623 0.03647 0.03649 0.08296 0.08806 Alpha virt. eigenvalues -- 0.08808 0.12120 0.15809 0.15811 0.27665 Alpha virt. eigenvalues -- 0.29545 0.29546 0.38767 0.44599 0.44603 Alpha virt. eigenvalues -- 0.46482 0.54719 0.56087 0.56089 0.64678 Alpha virt. eigenvalues -- 0.64681 0.72739 0.94934 0.94936 1.10722 Alpha virt. eigenvalues -- 1.26618 1.44956 1.44960 1.74765 1.77007 Alpha virt. eigenvalues -- 1.77017 1.82505 1.96337 1.97924 2.05567 Alpha virt. eigenvalues -- 2.05575 2.23016 2.23028 2.36355 2.49900 Alpha virt. eigenvalues -- 2.49904 2.51034 2.60300 2.60306 2.85121 Alpha virt. eigenvalues -- 2.86796 2.86819 3.05234 3.26403 3.26405 Alpha virt. eigenvalues -- 3.48260 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.698610 -0.038415 -0.038411 0.007505 -0.011062 -0.011067 2 H -0.038415 0.698666 -0.038427 -0.011044 -0.011059 0.007509 3 H -0.038411 -0.038427 0.698662 -0.011041 0.007508 -0.011055 4 H 0.007505 -0.011044 -0.011041 0.720903 -0.018331 -0.018362 5 H -0.011062 -0.011059 0.007508 -0.018331 0.720821 -0.018339 6 H -0.011067 0.007509 -0.011055 -0.018362 -0.018339 0.720897 7 Al -0.024934 -0.024880 -0.024877 0.453629 0.453625 0.453608 8 P 0.389569 0.389490 0.389486 -0.061066 -0.061051 -0.061038 7 8 1 H -0.024934 0.389569 2 H -0.024880 0.389490 3 H -0.024877 0.389486 4 H 0.453629 -0.061066 5 H 0.453625 -0.061051 6 H 0.453608 -0.061038 7 Al 11.824784 0.121814 8 P 0.121814 13.558090 Mulliken charges: 1 1 H 0.028206 2 H 0.028160 3 H 0.028155 4 H -0.062192 5 H -0.062112 6 H -0.062153 7 Al -0.232769 8 P 0.334706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.419227 8 P 0.419227 Electronic spatial extent (au): = 170.8350 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1752 Y= 0.0002 Z= -0.0001 Tot= 4.1752 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.5722 YY= -27.7891 ZZ= -27.7893 XY= 0.0004 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1887 YY= 0.5945 ZZ= 0.5943 XY= 0.0004 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9189 YYY= -0.3845 ZZZ= 1.7022 XYY= -6.6387 XXY= 0.0005 XXZ= 0.0014 XZZ= -6.6406 YZZ= 0.3849 YYZ= -1.7042 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -160.5966 YYYY= -54.2060 ZZZZ= -54.2048 XXXY= 0.0015 XXXZ= 0.0033 YYYX= -0.2970 YYYZ= 0.0000 ZZZX= 1.3173 ZZZY= 0.0001 XXYY= -37.6580 XXZZ= -37.6601 YYZZ= -18.0688 XXYZ= -0.0001 YYXZ= -1.3175 ZZXY= 0.2979 N-N= 1.326363431140D+02 E-N=-1.665768787747D+03 KE= 5.912709347010D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.113038923 0.247992816 -0.000027394 2 1 -0.113054540 -0.123973531 -0.214758088 3 1 -0.113109983 -0.123972198 0.214751122 4 1 0.112506553 -0.332493399 0.000034118 5 1 0.112370552 0.166196215 -0.287858321 6 1 0.112348752 0.166232079 0.287841974 7 13 0.623554114 0.000039375 -0.000013419 8 15 -0.621576524 -0.000021358 0.000030008 ------------------------------------------------------------------- Cartesian Forces: Max 0.623554114 RMS 0.238697580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.960779969 RMS 0.232761679 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.12143 0.13427 0.13427 0.13428 0.13428 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.56743 0.56743 0.56749 0.56750 Eigenvalues --- 0.56751 0.56773 3.84201 RFO step: Lambda=-6.80966312D-01 EMin= 1.21426026D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.06688888 RMS(Int)= 0.00027699 Iteration 2 RMS(Cart)= 0.00025488 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.27194 0.00000 0.09982 0.09982 2.21091 R2 2.11110 0.27193 0.00000 0.09982 0.09982 2.21092 R3 2.11109 0.27196 0.00000 0.09983 0.09983 2.21092 R4 2.11090 0.35078 0.00000 0.12874 0.12874 2.23964 R5 2.11115 0.35066 0.00000 0.12873 0.12873 2.23988 R6 2.11115 0.35065 0.00000 0.12872 0.12872 2.23987 R7 2.83506 0.96078 0.00000 0.09735 0.09735 2.93241 A1 1.88840 0.01314 0.00000 0.00716 0.00714 1.89554 A2 1.88837 0.01315 0.00000 0.00717 0.00714 1.89552 A3 1.93271 -0.01263 0.00000 -0.00689 -0.00691 1.92580 A4 1.88842 0.01311 0.00000 0.00715 0.00712 1.89555 A5 1.93220 -0.01253 0.00000 -0.00683 -0.00685 1.92535 A6 1.93222 -0.01255 0.00000 -0.00684 -0.00686 1.92536 A7 1.88829 -0.01899 0.00000 -0.01035 -0.01039 1.87789 A8 1.88831 -0.01900 0.00000 -0.01035 -0.01040 1.87791 A9 1.93230 0.01822 0.00000 0.00993 0.00988 1.94218 A10 1.88832 -0.01899 0.00000 -0.01035 -0.01039 1.87793 A11 1.93251 0.01813 0.00000 0.00988 0.00983 1.94234 A12 1.93257 0.01817 0.00000 0.00990 0.00985 1.94243 D1 3.14154 0.00001 0.00000 0.00000 0.00000 3.14154 D2 -1.04735 0.00001 0.00000 0.00000 0.00000 -1.04735 D3 1.04717 -0.00001 0.00000 -0.00001 -0.00001 1.04716 D4 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 -3.14152 -0.00002 0.00000 -0.00001 -0.00001 -3.14153 D7 1.04706 0.00002 0.00000 0.00001 0.00001 1.04707 D8 3.14136 0.00002 0.00000 0.00001 0.00001 3.14137 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.960780 0.000450 NO RMS Force 0.232762 0.000300 NO Maximum Displacement 0.125819 0.001800 NO RMS Displacement 0.066886 0.001200 NO Predicted change in Energy=-2.712137D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.778812 1.539937 0.000002 2 1 0 -3.778991 -0.095246 -0.944132 3 1 0 -3.779071 -0.095292 0.944076 4 1 0 -1.390498 -0.661524 0.000060 5 1 0 -1.390957 1.005566 -0.962630 6 1 0 -1.390944 1.005653 0.962565 7 13 0 -1.802455 0.449742 -0.000002 8 15 0 -3.354221 0.449738 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.888177 0.000000 3 H 1.888187 1.888208 0.000000 4 H 3.248150 2.630033 2.630032 0.000000 5 H 2.629461 2.629608 3.248154 1.925088 0.000000 6 H 2.629430 3.248114 2.629748 1.925070 1.925196 7 Al 2.257103 2.257231 2.257290 1.185167 1.185295 8 P 1.169962 1.169971 1.169969 2.256349 2.256106 6 7 8 6 H 0.000000 7 Al 1.185291 0.000000 8 P 2.256108 1.551766 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.153672 0.091147 1.086369 2 1 0 -1.153860 0.895266 -0.622023 3 1 0 -1.153946 -0.986335 -0.464206 4 1 0 1.234626 -0.092974 -1.107396 5 1 0 1.234182 1.005723 0.473372 6 1 0 1.234189 -0.912726 0.634414 7 13 0 0.822678 -0.000003 -0.000023 8 15 0 -0.729089 -0.000004 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 68.9632041 10.7479155 10.7478306 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.3231089043 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 3.62D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004848 0.000000 0.000001 Ang= 0.56 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.631719314 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 1.9940 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.085889476 0.174857313 -0.000025363 2 1 -0.085886780 -0.087426340 -0.151450914 3 1 -0.085917862 -0.087405395 0.151429618 4 1 0.078626254 -0.245071946 0.000033680 5 1 0.078523986 0.122490948 -0.212167267 6 1 0.078505864 0.122530026 0.212177608 7 13 0.571599278 0.000041550 -0.000037377 8 15 -0.549561263 -0.000016156 0.000040014 ------------------------------------------------------------------- Cartesian Forces: Max 0.571599278 RMS 0.198034999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.807255381 RMS 0.185719715 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.73D-01 DEPred=-2.71D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 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)= 0.12061576 RMS(Int)= 0.01878891 Iteration 2 RMS(Cart)= 0.01864055 RMS(Int)= 0.00014217 Iteration 3 RMS(Cart)= 0.00001988 RMS(Int)= 0.00014153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21091 0.19410 0.19965 0.00000 0.19965 2.41056 R2 2.21092 0.19412 0.19965 0.00000 0.19965 2.41057 R3 2.21092 0.19411 0.19966 0.00000 0.19966 2.41058 R4 2.23964 0.25712 0.25749 0.00000 0.25749 2.49713 R5 2.23988 0.25702 0.25746 0.00000 0.25746 2.49734 R6 2.23987 0.25703 0.25745 0.00000 0.25745 2.49732 R7 2.93241 0.80726 0.19470 0.00000 0.19470 3.12712 A1 1.89554 0.01281 0.01428 0.00000 0.01413 1.90967 A2 1.89552 0.01281 0.01429 0.00000 0.01414 1.90966 A3 1.92580 -0.01246 -0.01382 0.00000 -0.01396 1.91183 A4 1.89555 0.01279 0.01425 0.00000 0.01410 1.90965 A5 1.92535 -0.01239 -0.01370 0.00000 -0.01385 1.91150 A6 1.92536 -0.01242 -0.01373 0.00000 -0.01387 1.91149 A7 1.87789 -0.01827 -0.02079 0.00000 -0.02104 1.85685 A8 1.87791 -0.01828 -0.02080 0.00000 -0.02106 1.85685 A9 1.94218 0.01720 0.01976 0.00000 0.01948 1.96166 A10 1.87793 -0.01826 -0.02079 0.00000 -0.02104 1.85689 A11 1.94234 0.01713 0.01966 0.00000 0.01938 1.96173 A12 1.94243 0.01715 0.01971 0.00000 0.01943 1.96185 D1 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D2 -1.04735 0.00000 0.00001 0.00000 0.00001 -1.04734 D3 1.04716 -0.00001 -0.00001 0.00000 -0.00001 1.04715 D4 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 -3.14153 -0.00001 -0.00002 0.00000 -0.00002 -3.14155 D7 1.04707 0.00002 0.00002 0.00000 0.00002 1.04709 D8 3.14137 0.00001 0.00002 0.00000 0.00002 3.14139 D9 -1.04731 0.00001 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.807255 0.000450 NO RMS Force 0.185720 0.000300 NO Maximum Displacement 0.253291 0.001800 NO RMS Displacement 0.133699 0.001200 NO Predicted change in Energy=-3.262417D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.879999 1.629147 0.000006 2 1 0 -3.880082 -0.139864 -1.021401 3 1 0 -3.880206 -0.139910 1.021352 4 1 0 -1.297221 -0.795560 0.000061 5 1 0 -1.297623 1.072581 -1.078690 6 1 0 -1.297620 1.072677 1.078609 7 13 0 -1.739200 0.449758 -0.000007 8 15 0 -3.393999 0.449745 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.042712 0.000000 3 H 2.042721 2.042753 0.000000 4 H 3.542591 2.853856 2.853897 0.000000 5 H 2.853422 2.853489 3.542605 2.157233 0.000000 6 H 2.853371 3.542514 2.853664 2.157215 2.157300 7 Al 2.444173 2.444233 2.444338 1.321424 1.321536 8 P 1.275611 1.275620 1.275625 2.438702 2.438508 6 7 8 6 H 0.000000 7 Al 1.321527 0.000000 8 P 2.438486 1.654799 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.260801 0.121937 1.173072 2 1 0 -1.260887 0.954994 -0.692053 3 1 0 -1.261040 -1.076819 -0.480922 4 1 0 1.321953 -0.128818 -1.238661 5 1 0 1.321585 1.137279 0.507952 6 1 0 1.321558 -1.008452 0.731065 7 13 0 0.879987 -0.000005 -0.000018 8 15 0 -0.774813 -0.000003 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 56.8126737 9.3545929 9.3545365 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 117.9250695452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 5.68D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.009930 0.000000 0.000003 Ang= 1.14 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -586.992140657 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.044188133 0.072144331 -0.000011254 2 1 -0.044170586 -0.036062496 -0.062481290 3 1 -0.044185344 -0.036060719 0.062479312 4 1 0.033882500 -0.124577589 0.000016450 5 1 0.033838406 0.062252709 -0.107832393 6 1 0.033843152 0.062278018 0.107845423 7 13 0.459191450 0.000053087 -0.000021707 8 15 -0.428211445 -0.000027341 0.000005459 ------------------------------------------------------------------- Cartesian Forces: Max 0.459191450 RMS 0.139293078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.560755509 RMS 0.117618433 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 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 1.68180. Iteration 1 RMS(Cart)= 0.12280127 RMS(Int)= 0.09128870 Iteration 2 RMS(Cart)= 0.09494169 RMS(Int)= 0.01069379 Iteration 3 RMS(Cart)= 0.01051485 RMS(Int)= 0.00040099 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00040099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41056 0.08354 0.33577 0.00000 0.33577 2.74632 R2 2.41057 0.08353 0.33577 0.00000 0.33577 2.74634 R3 2.41058 0.08354 0.33579 0.00000 0.33579 2.74637 R4 2.49713 0.12873 0.43304 0.00000 0.43304 2.93017 R5 2.49734 0.12866 0.43299 0.00000 0.43299 2.93034 R6 2.49732 0.12868 0.43298 0.00000 0.43298 2.93030 R7 3.12712 0.56076 0.32745 0.00000 0.32745 3.45457 A1 1.90967 0.01214 0.02377 0.00000 0.02328 1.93295 A2 1.90966 0.01214 0.02378 0.00000 0.02329 1.93295 A3 1.91183 -0.01214 -0.02348 0.00000 -0.02395 1.88788 A4 1.90965 0.01213 0.02371 0.00000 0.02323 1.93288 A5 1.91150 -0.01210 -0.02329 0.00000 -0.02375 1.88775 A6 1.91149 -0.01209 -0.02333 0.00000 -0.02379 1.88769 A7 1.85685 -0.01603 -0.03539 0.00000 -0.03606 1.82079 A8 1.85685 -0.01603 -0.03541 0.00000 -0.03608 1.82077 A9 1.96166 0.01457 0.03276 0.00000 0.03198 1.99364 A10 1.85689 -0.01601 -0.03539 0.00000 -0.03605 1.82083 A11 1.96173 0.01453 0.03260 0.00000 0.03182 1.99355 A12 1.96185 0.01453 0.03267 0.00000 0.03190 1.99375 D1 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D2 -1.04734 0.00000 0.00001 0.00000 0.00001 -1.04732 D3 1.04715 0.00000 -0.00002 0.00000 -0.00002 1.04712 D4 -1.04715 -0.00001 0.00000 0.00000 0.00000 -1.04715 D5 1.04715 -0.00001 0.00000 0.00000 0.00000 1.04715 D6 -3.14155 -0.00001 -0.00004 0.00000 -0.00004 -3.14159 D7 1.04709 0.00001 0.00003 0.00000 0.00003 1.04712 D8 3.14139 0.00001 0.00003 0.00000 0.00003 3.14142 D9 -1.04731 0.00001 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.560756 0.000450 NO RMS Force 0.117618 0.000300 NO Maximum Displacement 0.430706 0.001800 NO RMS Displacement 0.224474 0.001200 NO Predicted change in Energy=-1.375579D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.051276 1.775047 0.000016 2 1 0 -4.051162 -0.212847 -1.147784 3 1 0 -4.051370 -0.212889 1.147745 4 1 0 -1.143312 -1.023480 0.000058 5 1 0 -1.143556 1.186538 -1.276041 6 1 0 -1.143575 1.186649 1.275930 7 13 0 -1.626809 0.449793 -0.000016 8 15 0 -3.454889 0.449762 0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.295467 0.000000 3 H 2.295468 2.295529 0.000000 4 H 4.035840 3.229591 3.229713 0.000000 5 H 3.229474 3.229381 4.035904 2.551981 0.000000 6 H 3.229380 4.035720 3.229615 2.551964 2.551971 7 Al 2.763031 2.762960 2.763150 1.550581 1.550667 8 P 1.453292 1.453300 1.453319 2.741137 2.741071 6 7 8 6 H 0.000000 7 Al 1.550649 0.000000 8 P 2.741000 1.828080 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.446659 0.191268 1.311413 2 1 0 -1.446547 1.040215 -0.821298 3 1 0 -1.446829 -1.231297 -0.490108 4 1 0 1.461251 -0.212684 -1.457863 5 1 0 1.461091 1.368952 0.544894 6 1 0 1.460990 -1.156296 0.913238 7 13 0 0.977782 -0.000010 -0.000012 8 15 0 -0.850298 -0.000002 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 42.5617474 7.5531913 7.5531697 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 104.9886278126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 8.63D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020616 -0.000002 0.000005 Ang= 2.36 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.242786921 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001129857 -0.017745103 0.000001050 2 1 -0.001139884 0.008859976 0.015351242 3 1 -0.001129672 0.008871357 -0.015364344 4 1 -0.002027325 -0.017897336 0.000003429 5 1 -0.002025712 0.008938698 -0.015498735 6 1 -0.002022745 0.008945471 0.015490459 7 13 0.294821586 0.000020612 0.000009486 8 15 -0.285346391 0.000006325 0.000007414 ------------------------------------------------------------------- Cartesian Forces: Max 0.294821586 RMS 0.084227544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.288745804 RMS 0.055532350 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66252. Iteration 1 RMS(Cart)= 0.12124466 RMS(Int)= 0.02948362 Iteration 2 RMS(Cart)= 0.03070321 RMS(Int)= 0.00026464 Iteration 3 RMS(Cart)= 0.00002488 RMS(Int)= 0.00026423 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74632 -0.01572 0.22245 0.00000 0.22245 2.96878 R2 2.74634 -0.01570 0.22245 0.00000 0.22245 2.96879 R3 2.74637 -0.01571 0.22247 0.00000 0.22247 2.96884 R4 2.93017 0.01637 0.28690 0.00000 0.28690 3.21708 R5 2.93034 0.01637 0.28687 0.00000 0.28687 3.21720 R6 2.93030 0.01637 0.28686 0.00000 0.28686 3.21716 R7 3.45457 0.28875 0.21695 0.00000 0.21695 3.67152 A1 1.93295 0.01098 0.01542 0.00000 0.01504 1.94800 A2 1.93295 0.01098 0.01543 0.00000 0.01505 1.94800 A3 1.88788 -0.01156 -0.01587 0.00000 -0.01622 1.87167 A4 1.93288 0.01097 0.01539 0.00000 0.01501 1.94789 A5 1.88775 -0.01156 -0.01574 0.00000 -0.01608 1.87167 A6 1.88769 -0.01154 -0.01576 0.00000 -0.01611 1.87158 A7 1.82079 -0.01129 -0.02389 0.00000 -0.02429 1.79649 A8 1.82077 -0.01129 -0.02391 0.00000 -0.02431 1.79646 A9 1.99364 0.00975 0.02119 0.00000 0.02071 2.01435 A10 1.82083 -0.01129 -0.02389 0.00000 -0.02428 1.79655 A11 1.99355 0.00975 0.02108 0.00000 0.02061 2.01416 A12 1.99375 0.00974 0.02113 0.00000 0.02066 2.01441 D1 3.14156 0.00000 0.00001 0.00000 0.00001 3.14157 D2 -1.04732 0.00000 0.00001 0.00000 0.00001 -1.04731 D3 1.04712 0.00000 -0.00002 0.00000 -0.00002 1.04711 D4 -1.04715 -0.00001 0.00000 0.00000 0.00000 -1.04715 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 -3.14159 -0.00001 -0.00002 0.00000 -0.00002 3.14157 D7 1.04712 0.00000 0.00002 0.00000 0.00002 1.04715 D8 3.14142 0.00000 0.00002 0.00000 0.00002 3.14145 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04732 Item Value Threshold Converged? Maximum Force 0.288746 0.000450 NO RMS Force 0.055532 0.000300 NO Maximum Displacement 0.288399 0.001800 NO RMS Displacement 0.148332 0.001200 NO Predicted change in Energy=-5.023599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.165292 1.868748 0.000024 2 1 0 -4.165025 -0.259730 -1.228959 3 1 0 -4.165295 -0.259765 1.228928 4 1 0 -1.043625 -1.176094 0.000055 5 1 0 -1.043720 1.262847 -1.408185 6 1 0 -1.043758 1.262968 1.408054 7 13 0 -1.548177 0.449822 -0.000023 8 15 0 -3.491059 0.449776 0.000051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.457808 0.000000 3 H 2.457799 2.457887 0.000000 4 H 4.360719 3.477547 3.477730 0.000000 5 H 3.477698 3.477486 4.360842 2.816306 0.000000 6 H 3.477571 4.360592 3.477758 2.816289 2.816240 7 Al 2.977019 2.976851 2.977103 1.702403 1.702471 8 P 1.571010 1.571017 1.571045 2.938263 2.938313 6 7 8 6 H 0.000000 7 Al 1.702447 0.000000 8 P 2.938203 1.942882 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.573519 0.312965 1.384047 2 1 0 -1.573259 1.042332 -0.963046 3 1 0 -1.573637 -1.355058 -0.421077 4 1 0 1.548060 -0.358655 -1.585892 5 1 0 1.548098 1.552745 0.482471 6 1 0 1.547936 -1.194142 1.103615 7 13 0 1.043555 -0.000014 -0.000008 8 15 0 -0.899327 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 35.8890847 6.6318014 6.6317958 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.9153214072 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.89D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999248 0.038762 -0.000002 0.000004 Ang= 4.44 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.270077805 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015068955 -0.044793749 0.000002965 2 1 0.015056153 0.022390337 0.038795550 3 1 0.015073311 0.022398021 -0.038802034 4 1 -0.011812754 0.016690518 0.000002466 5 1 -0.011814304 -0.008351970 0.014458029 6 1 -0.011815037 -0.008354396 -0.014453212 7 13 0.213554002 0.000022055 -0.000004059 8 15 -0.223310326 -0.000000815 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.223310326 RMS 0.065647010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.178111907 RMS 0.038026514 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12143 0.13220 0.13220 0.13585 0.13585 Eigenvalues --- 0.15539 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.16998 0.56743 0.56749 0.56750 Eigenvalues --- 0.56760 0.56793 2.46833 RFO step: Lambda=-2.63294252D-02 EMin= 1.21426025D-01 Quartic linear search produced a step of -0.12531. Iteration 1 RMS(Cart)= 0.05635157 RMS(Int)= 0.00243593 Iteration 2 RMS(Cart)= 0.00277202 RMS(Int)= 0.00109081 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00109080 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96878 -0.04693 -0.02788 -0.06220 -0.09008 2.87870 R2 2.96879 -0.04692 -0.02788 -0.06219 -0.09007 2.87872 R3 2.96884 -0.04694 -0.02788 -0.06221 -0.09009 2.87875 R4 3.21708 -0.01944 -0.03595 -0.01190 -0.04785 3.16922 R5 3.21720 -0.01945 -0.03595 -0.01192 -0.04787 3.16933 R6 3.21716 -0.01945 -0.03595 -0.01192 -0.04787 3.16929 R7 3.67152 0.17811 -0.02719 0.06179 0.03460 3.70612 A1 1.94800 0.01015 -0.00189 0.05521 0.05072 1.99872 A2 1.94800 0.01015 -0.00189 0.05519 0.05070 1.99870 A3 1.87167 -0.01112 0.00203 -0.06047 -0.06043 1.81124 A4 1.94789 0.01016 -0.00188 0.05524 0.05076 1.99865 A5 1.87167 -0.01112 0.00202 -0.06046 -0.06043 1.81123 A6 1.87158 -0.01112 0.00202 -0.06045 -0.06041 1.81117 A7 1.79649 -0.00820 0.00304 -0.04664 -0.04398 1.75251 A8 1.79646 -0.00820 0.00305 -0.04664 -0.04398 1.75248 A9 2.01435 0.00688 -0.00260 0.03910 0.03602 2.05036 A10 1.79655 -0.00821 0.00304 -0.04667 -0.04402 1.75253 A11 2.01416 0.00689 -0.00258 0.03914 0.03607 2.05023 A12 2.01441 0.00687 -0.00259 0.03906 0.03599 2.05039 D1 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D2 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04730 D3 1.04711 0.00000 0.00000 -0.00001 -0.00001 1.04710 D4 -1.04715 -0.00001 0.00000 -0.00004 -0.00004 -1.04719 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14155 D7 1.04715 0.00000 0.00000 0.00000 0.00000 1.04714 D8 3.14145 0.00001 0.00000 0.00004 0.00004 3.14149 D9 -1.04732 0.00000 0.00000 0.00001 0.00001 -1.04730 Item Value Threshold Converged? Maximum Force 0.178112 0.000450 NO RMS Force 0.038027 0.000300 NO Maximum Displacement 0.127517 0.001800 NO RMS Displacement 0.057192 0.001200 NO Predicted change in Energy=-1.397760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.152933 1.801269 0.000023 2 1 0 -4.152731 -0.225993 -1.170505 3 1 0 -4.152902 -0.226027 1.170459 4 1 0 -1.089420 -1.178984 0.000075 5 1 0 -1.089525 1.264284 -1.410699 6 1 0 -1.089568 1.264398 1.410582 7 13 0 -1.488839 0.449840 -0.000019 8 15 0 -3.450031 0.449787 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.340924 0.000000 3 H 2.340907 2.340963 0.000000 4 H 4.273994 3.415014 3.415091 0.000000 5 H 3.415108 3.414945 4.274071 2.821319 0.000000 6 H 3.414984 4.273901 3.415118 2.821284 2.821281 7 Al 2.987266 2.987157 2.987313 1.677081 1.677138 8 P 1.523344 1.523355 1.523370 2.867992 2.868022 6 7 8 6 H 0.000000 7 Al 1.677115 0.000000 8 P 2.867933 1.961192 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.598996 0.508247 1.252297 2 1 0 -1.598824 0.830521 -1.066337 3 1 0 -1.599058 -1.338633 -0.186064 4 1 0 1.464426 -0.612619 -1.509246 5 1 0 1.464434 1.613383 0.224177 6 1 0 1.464314 -1.000779 1.285208 7 13 0 1.065057 -0.000009 -0.000003 8 15 0 -0.896135 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 37.3115768 6.6096248 6.6096162 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 98.3070168939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.73D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996673 0.081499 -0.000001 -0.000005 Ang= 9.35 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.294010942 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.014452220 -0.033460459 -0.000002852 2 1 0.014440110 0.016733141 0.028972152 3 1 0.014433204 0.016728582 -0.028967726 4 1 -0.006958018 0.014078593 -0.000005262 5 1 -0.006969414 -0.007048260 0.012201447 6 1 -0.006955737 -0.007049216 -0.012195959 7 13 0.187482105 0.000025545 0.000002360 8 15 -0.209924471 -0.000007926 -0.000004161 ------------------------------------------------------------------- Cartesian Forces: Max 0.209924471 RMS 0.059140386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166598936 RMS 0.034180179 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -2.39D-02 DEPred=-1.40D-02 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 8.4853D-01 7.3965D-01 Trust test= 1.71D+00 RLast= 2.47D-01 DXMaxT set to 7.40D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10164 0.12143 0.13133 0.13134 0.13736 Eigenvalues --- 0.13736 0.15662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16679 0.42124 0.56743 0.56749 Eigenvalues --- 0.56750 0.56763 1.17679 RFO step: Lambda=-2.37133542D-02 EMin= 1.01644186D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09647190 RMS(Int)= 0.01123489 Iteration 2 RMS(Cart)= 0.00672492 RMS(Int)= 0.00767917 Iteration 3 RMS(Cart)= 0.00019586 RMS(Int)= 0.00767872 Iteration 4 RMS(Cart)= 0.00001151 RMS(Int)= 0.00767871 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00767871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87870 -0.03635 -0.18015 -0.00863 -0.18878 2.68992 R2 2.87872 -0.03635 -0.18014 -0.00860 -0.18874 2.68999 R3 2.87875 -0.03634 -0.18018 -0.00850 -0.18868 2.69007 R4 3.16922 -0.01533 -0.09570 0.05579 -0.03992 3.12931 R5 3.16933 -0.01534 -0.09575 0.05569 -0.04005 3.12928 R6 3.16929 -0.01534 -0.09574 0.05572 -0.04002 3.12927 R7 3.70612 0.16660 0.06920 0.15311 0.22232 3.92843 A1 1.99872 0.00521 0.10145 -0.01082 0.06907 2.06779 A2 1.99870 0.00520 0.10141 -0.01083 0.06909 2.06779 A3 1.81124 -0.00682 -0.12085 0.01431 -0.11560 1.69564 A4 1.99865 0.00521 0.10152 -0.01078 0.06920 2.06785 A5 1.81123 -0.00685 -0.12087 0.01376 -0.11618 1.69505 A6 1.81117 -0.00681 -0.12083 0.01445 -0.11544 1.69573 A7 1.75251 -0.00368 -0.08797 0.03058 -0.05868 1.69383 A8 1.75248 -0.00368 -0.08796 0.03052 -0.05875 1.69373 A9 2.05036 0.00294 0.07203 -0.02467 0.04565 2.09602 A10 1.75253 -0.00369 -0.08804 0.03060 -0.05875 1.69378 A11 2.05023 0.00295 0.07214 -0.02464 0.04579 2.09602 A12 2.05039 0.00296 0.07197 -0.02413 0.04612 2.09652 D1 3.14155 0.00001 -0.00005 0.00024 0.00017 -3.14147 D2 -1.04730 0.00000 0.00004 -0.00005 -0.00004 -1.04734 D3 1.04710 0.00001 -0.00002 0.00017 0.00013 1.04723 D4 -1.04719 0.00000 -0.00008 0.00011 0.00004 -1.04715 D5 1.04715 -0.00001 0.00000 -0.00017 -0.00017 1.04698 D6 3.14155 0.00000 -0.00005 0.00005 0.00000 3.14155 D7 1.04714 0.00000 0.00000 0.00009 0.00010 1.04725 D8 3.14149 0.00000 0.00008 -0.00020 -0.00010 3.14138 D9 -1.04730 0.00000 0.00003 0.00002 0.00007 -1.04724 Item Value Threshold Converged? Maximum Force 0.166599 0.000450 NO RMS Force 0.034180 0.000300 NO Maximum Displacement 0.256098 0.001800 NO RMS Displacement 0.096299 0.001200 NO Predicted change in Energy=-3.918378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.145948 1.681271 -0.000095 2 1 0 -4.145828 -0.165959 -1.066657 3 1 0 -4.146523 -0.165935 1.066388 4 1 0 -1.147021 -1.193208 0.000108 5 1 0 -1.148097 1.271357 -1.422962 6 1 0 -1.147058 1.271466 1.422981 7 13 0 -1.353318 0.449850 0.000118 8 15 0 -3.432155 0.449730 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.133029 0.000000 3 H 2.132969 2.133046 0.000000 4 H 4.154058 3.344559 3.345035 0.000000 5 H 3.343605 3.343534 4.153701 2.845911 0.000000 6 H 3.344611 4.154168 3.345156 2.845907 2.845943 7 Al 3.052078 3.052104 3.052559 1.655959 1.655942 8 P 1.423445 1.423479 1.423523 2.814441 2.813714 6 7 8 6 H 0.000000 7 Al 1.655940 0.000000 8 P 2.814536 2.078837 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.647197 -0.294745 1.195749 2 1 0 -1.647216 1.182988 -0.342470 3 1 0 -1.647775 -0.888050 -0.853042 4 1 0 1.351620 0.393346 -1.595276 5 1 0 1.350547 1.185092 1.138284 6 1 0 1.351768 -1.578138 0.457146 7 13 0 1.145386 0.000017 0.000017 8 15 0 -0.933451 -0.000048 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6438089 6.1282422 6.1282203 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.6865144350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.42D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951222 -0.308506 0.000002 -0.000032 Ang= -35.94 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.337898008 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.004143490 -0.001985232 0.000001060 2 1 0.004152757 0.000997525 0.001734256 3 1 0.004166586 0.000999823 -0.001740048 4 1 0.000795013 0.012034675 -0.000005787 5 1 0.000805660 -0.006020771 0.010431066 6 1 0.000791548 -0.006012588 -0.010424304 7 13 0.100181811 0.000007000 -0.000004375 8 15 -0.115036866 -0.000020432 0.000008133 ------------------------------------------------------------------- Cartesian Forces: Max 0.115036866 RMS 0.031471043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102574033 RMS 0.019973364 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.39D-02 DEPred=-3.92D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 1.2439D+00 1.4458D+00 Trust test= 1.12D+00 RLast= 4.82D-01 DXMaxT set to 1.24D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12143 0.13028 0.13029 0.13971 0.13971 Eigenvalues --- 0.15164 0.15643 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16862 0.30897 0.56743 0.56749 Eigenvalues --- 0.56750 0.56763 0.87563 RFO step: Lambda=-1.07046622D-02 EMin= 1.21426026D-01 Quartic linear search produced a step of 0.49724. Iteration 1 RMS(Cart)= 0.04845487 RMS(Int)= 0.00362544 Iteration 2 RMS(Cart)= 0.00272036 RMS(Int)= 0.00309231 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00309231 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00309231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68992 -0.00379 -0.09387 0.02508 -0.06879 2.62114 R2 2.68999 -0.00381 -0.09385 0.02503 -0.06882 2.62116 R3 2.69007 -0.00383 -0.09382 0.02498 -0.06884 2.62123 R4 3.12931 -0.01184 -0.01985 0.02449 0.00464 3.13395 R5 3.12928 -0.01185 -0.01992 0.02443 0.00452 3.13379 R6 3.12927 -0.01184 -0.01990 0.02446 0.00456 3.13383 R7 3.92843 0.10257 0.11055 0.09946 0.21000 4.13844 A1 2.06779 -0.00256 0.03435 -0.02233 0.00322 2.07102 A2 2.06779 -0.00256 0.03435 -0.02227 0.00333 2.07112 A3 1.69564 0.00608 -0.05748 0.05292 -0.00803 1.68761 A4 2.06785 -0.00256 0.03441 -0.02234 0.00329 2.07114 A5 1.69505 0.00610 -0.05777 0.05321 -0.00803 1.68702 A6 1.69573 0.00607 -0.05740 0.05282 -0.00805 1.68768 A7 1.69383 0.00336 -0.02918 0.02486 -0.00458 1.68925 A8 1.69373 0.00337 -0.02921 0.02493 -0.00455 1.68918 A9 2.09602 -0.00256 0.02270 -0.01890 0.00346 2.09948 A10 1.69378 0.00336 -0.02921 0.02488 -0.00459 1.68919 A11 2.09602 -0.00256 0.02277 -0.01893 0.00349 2.09951 A12 2.09652 -0.00257 0.02293 -0.01910 0.00349 2.10001 D1 -3.14147 0.00000 0.00008 -0.00002 0.00005 -3.14142 D2 -1.04734 0.00000 -0.00002 0.00007 0.00003 -1.04731 D3 1.04723 0.00000 0.00006 -0.00003 0.00002 1.04725 D4 -1.04715 0.00000 0.00002 -0.00002 0.00000 -1.04715 D5 1.04698 0.00000 -0.00008 0.00006 -0.00002 1.04696 D6 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D7 1.04725 0.00000 0.00005 -0.00005 0.00001 1.04726 D8 3.14138 0.00000 -0.00005 0.00004 -0.00001 3.14137 D9 -1.04724 0.00000 0.00003 -0.00006 -0.00002 -1.04725 Item Value Threshold Converged? Maximum Force 0.102574 0.000450 NO RMS Force 0.019973 0.000300 NO Maximum Displacement 0.105829 0.001800 NO RMS Displacement 0.050870 0.001200 NO Predicted change in Energy=-1.145560D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.187851 1.647359 -0.000108 2 1 0 -4.187754 -0.148995 -1.037251 3 1 0 -4.188424 -0.148977 1.036992 4 1 0 -1.104793 -1.197235 0.000065 5 1 0 -1.105897 1.273330 -1.426404 6 1 0 -1.104882 1.273497 1.426452 7 13 0 -1.298191 0.449866 0.000129 8 15 0 -3.488157 0.449727 0.000069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.074260 0.000000 3 H 2.074223 2.074242 0.000000 4 H 4.194873 3.417526 3.418017 0.000000 5 H 3.416528 3.416474 4.194431 2.852807 0.000000 6 H 3.417535 4.194927 3.418090 2.852910 2.852856 7 Al 3.127959 3.127998 3.128441 1.658416 1.658332 8 P 1.387045 1.387060 1.387094 2.897052 2.896258 6 7 8 6 H 0.000000 7 Al 1.658353 0.000000 8 P 2.897096 2.189966 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.685495 -0.853378 0.840275 2 1 0 -1.685535 1.154334 0.319077 3 1 0 -1.686078 -0.300904 -1.159017 4 1 0 1.397447 1.173783 -1.155483 5 1 0 1.396357 0.414022 1.594294 6 1 0 1.397546 -1.587572 -0.438538 7 13 0 1.204116 -0.000001 0.000025 8 15 0 -0.985850 -0.000018 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3057671 5.6173321 5.6173050 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 94.1791641490 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.38D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.962224 -0.272258 -0.000001 0.000002 Ang= -31.60 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.353495097 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003054380 0.012442422 -0.000003837 2 1 -0.003055535 -0.006221747 -0.010783499 3 1 -0.003055385 -0.006219298 0.010771002 4 1 0.000685483 0.012943233 -0.000000819 5 1 0.000705615 -0.006452558 0.011174940 6 1 0.000689504 -0.006459363 -0.011185150 7 13 0.058614669 -0.000027481 0.000008350 8 15 -0.051529969 -0.000005209 0.000019014 ------------------------------------------------------------------- Cartesian Forces: Max 0.058614669 RMS 0.017182643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060695270 RMS 0.013157089 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.56D-02 DEPred=-1.15D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 2.0920D+00 7.2682D-01 Trust test= 1.36D+00 RLast= 2.42D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12143 0.13021 0.13022 0.13983 0.13983 Eigenvalues --- 0.15195 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16176 0.18309 0.21288 0.56743 0.56749 Eigenvalues --- 0.56750 0.56763 0.65514 RFO step: Lambda=-7.08024643D-03 EMin= 1.21426025D-01 Quartic linear search produced a step of 1.05124. Iteration 1 RMS(Cart)= 0.05550937 RMS(Int)= 0.01691942 Iteration 2 RMS(Cart)= 0.02383410 RMS(Int)= 0.00015448 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62114 0.01228 -0.07231 0.05741 -0.01491 2.60623 R2 2.62116 0.01229 -0.07235 0.05745 -0.01490 2.60627 R3 2.62123 0.01228 -0.07237 0.05742 -0.01494 2.60628 R4 3.13395 -0.01278 0.00488 0.00994 0.01482 3.14877 R5 3.13379 -0.01273 0.00475 0.01005 0.01480 3.14860 R6 3.13383 -0.01275 0.00479 0.01000 0.01479 3.14862 R7 4.13844 0.06070 0.22077 0.06873 0.28950 4.42794 A1 2.07102 -0.00235 0.00339 -0.00951 -0.00654 2.06448 A2 2.07112 -0.00235 0.00350 -0.00950 -0.00642 2.06470 A3 1.68761 0.00594 -0.00844 0.02394 0.01531 1.70293 A4 2.07114 -0.00235 0.00346 -0.00945 -0.00641 2.06473 A5 1.68702 0.00596 -0.00844 0.02410 0.01548 1.70250 A6 1.68768 0.00594 -0.00846 0.02396 0.01531 1.70300 A7 1.68925 0.00459 -0.00481 0.02730 0.02241 1.71166 A8 1.68918 0.00460 -0.00478 0.02733 0.02248 1.71166 A9 2.09948 -0.00349 0.00364 -0.02074 -0.01720 2.08228 A10 1.68919 0.00460 -0.00483 0.02734 0.02243 1.71163 A11 2.09951 -0.00349 0.00367 -0.02078 -0.01721 2.08230 A12 2.10001 -0.00349 0.00367 -0.02076 -0.01719 2.08282 D1 -3.14142 0.00000 0.00005 0.00003 0.00008 -3.14134 D2 -1.04731 0.00000 0.00003 0.00000 0.00003 -1.04727 D3 1.04725 0.00000 0.00003 -0.00001 0.00002 1.04727 D4 -1.04715 0.00000 0.00000 0.00000 0.00000 -1.04715 D5 1.04696 0.00000 -0.00002 -0.00003 -0.00005 1.04692 D6 3.14152 0.00000 -0.00003 -0.00003 -0.00006 3.14146 D7 1.04726 0.00000 0.00001 0.00004 0.00005 1.04731 D8 3.14137 0.00000 -0.00001 0.00002 0.00001 3.14138 D9 -1.04725 0.00000 -0.00002 0.00001 -0.00001 -1.04726 Item Value Threshold Converged? Maximum Force 0.060695 0.000450 NO RMS Force 0.013157 0.000300 NO Maximum Displacement 0.180807 0.001800 NO RMS Displacement 0.078940 0.001200 NO Predicted change in Energy=-7.092754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.258985 1.652324 -0.000111 2 1 0 -4.258875 -0.151496 -1.041525 3 1 0 -4.259521 -0.151491 1.041326 4 1 0 -1.021020 -1.201817 -0.000003 5 1 0 -1.021919 1.275607 -1.430419 6 1 0 -1.021121 1.275821 1.430445 7 13 0 -1.240672 0.449902 0.000128 8 15 0 -3.583836 0.449723 0.000103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.082861 0.000000 3 H 2.082869 2.082852 0.000000 4 H 4.316310 3.559725 3.560258 0.000000 5 H 3.558974 3.558897 4.316040 2.860720 0.000000 6 H 3.559776 4.316355 3.560319 2.860921 2.860864 7 Al 3.249004 3.249041 3.249495 1.666260 1.666165 8 P 1.379157 1.379178 1.379186 3.048870 3.048261 6 7 8 6 H 0.000000 7 Al 1.666179 0.000000 8 P 3.048905 2.343164 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.737511 -0.762520 0.929972 2 1 0 -1.737539 1.186597 0.195633 3 1 0 -1.738119 -0.423901 -1.125187 4 1 0 1.500287 1.047527 -1.277045 5 1 0 1.499487 0.582509 1.545627 6 1 0 1.500376 -1.629694 -0.268402 7 13 0 1.280731 -0.000012 0.000013 8 15 0 -1.062432 -0.000024 -0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0437403 4.9816156 4.9815830 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 90.4303953038 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 9.71D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998588 0.053125 -0.000010 0.000004 Ang= 6.09 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.364668846 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.005956398 0.014476457 0.000005566 2 1 -0.005954795 -0.007231930 -0.012532427 3 1 -0.005950719 -0.007230284 0.012533834 4 1 -0.001281614 0.014769402 0.000002773 5 1 -0.001263009 -0.007365928 0.012783779 6 1 -0.001278165 -0.007379623 -0.012780805 7 13 0.028301734 -0.000022929 -0.000005196 8 15 -0.006617033 -0.000015164 -0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.028301734 RMS 0.009656440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024478946 RMS 0.008491694 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.12D-02 DEPred=-7.09D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.0920D+00 8.9180D-01 Trust test= 1.58D+00 RLast= 2.97D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.12095 0.12143 0.13059 0.13060 0.13959 Eigenvalues --- 0.13959 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16237 0.16718 0.18459 0.56743 0.56749 Eigenvalues --- 0.56750 0.56763 0.61347 RFO step: Lambda=-2.95503377D-03 EMin= 1.20945477D-01 Quartic linear search produced a step of 1.03231. Iteration 1 RMS(Cart)= 0.05153457 RMS(Int)= 0.02095487 Iteration 2 RMS(Cart)= 0.02934537 RMS(Int)= 0.00019919 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60623 0.01554 -0.01539 0.02729 0.01190 2.61813 R2 2.60627 0.01553 -0.01538 0.02725 0.01188 2.61814 R3 2.60628 0.01553 -0.01543 0.02725 0.01183 2.61811 R4 3.14877 -0.01481 0.01530 -0.02755 -0.01225 3.13652 R5 3.14860 -0.01479 0.01528 -0.02759 -0.01231 3.13628 R6 3.14862 -0.01480 0.01527 -0.02758 -0.01232 3.13631 R7 4.42794 0.02448 0.29885 0.01201 0.31086 4.73880 A1 2.06448 -0.00079 -0.00675 0.00311 -0.00406 2.06042 A2 2.06470 -0.00079 -0.00662 0.00307 -0.00397 2.06073 A3 1.70293 0.00178 0.01581 -0.00692 0.00869 1.71161 A4 2.06473 -0.00080 -0.00662 0.00297 -0.00408 2.06065 A5 1.70250 0.00180 0.01598 -0.00667 0.00910 1.71160 A6 1.70300 0.00178 0.01581 -0.00698 0.00862 1.71162 A7 1.71166 0.00238 0.02313 0.00908 0.03197 1.74363 A8 1.71166 0.00239 0.02321 0.00914 0.03210 1.74376 A9 2.08228 -0.00184 -0.01775 -0.00703 -0.02508 2.05719 A10 1.71163 0.00239 0.02316 0.00916 0.03207 1.74370 A11 2.08230 -0.00184 -0.01776 -0.00690 -0.02497 2.05733 A12 2.08282 -0.00186 -0.01774 -0.00723 -0.02528 2.05754 D1 -3.14134 -0.00001 0.00008 -0.00011 -0.00002 -3.14136 D2 -1.04727 0.00000 0.00004 0.00000 0.00004 -1.04723 D3 1.04727 0.00000 0.00002 0.00002 0.00004 1.04731 D4 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D5 1.04692 0.00001 -0.00005 0.00010 0.00005 1.04697 D6 3.14146 0.00001 -0.00006 0.00012 0.00005 3.14151 D7 1.04731 -0.00001 0.00006 -0.00008 -0.00003 1.04729 D8 3.14138 0.00000 0.00001 0.00003 0.00004 3.14142 D9 -1.04726 0.00000 -0.00001 0.00005 0.00004 -1.04722 Item Value Threshold Converged? Maximum Force 0.024479 0.000450 NO RMS Force 0.008492 0.000300 NO Maximum Displacement 0.184549 0.001800 NO RMS Displacement 0.079768 0.001200 NO Predicted change in Energy=-1.714609D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.329235 1.674417 -0.000091 2 1 0 -4.329244 -0.162575 -1.060600 3 1 0 -4.329474 -0.162594 1.060585 4 1 0 -0.940720 -1.193386 -0.000080 5 1 0 -0.941007 1.271416 -1.423107 6 1 0 -0.940945 1.271654 1.423095 7 13 0 -1.173829 0.449938 0.000061 8 15 0 -3.681495 0.449703 0.000080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.121137 0.000000 3 H 2.121236 2.121185 0.000000 4 H 4.439181 3.697211 3.697458 0.000000 5 H 3.696954 3.697011 4.439236 2.846095 0.000000 6 H 3.697051 4.439181 3.697379 2.846375 2.846202 7 Al 3.384662 3.384792 3.384967 1.659775 1.659650 8 P 1.385457 1.385462 1.385444 3.195558 3.195457 6 7 8 6 H 0.000000 7 Al 1.659662 0.000000 8 P 3.195496 2.507666 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.791108 -0.942873 0.781670 2 1 0 -1.791263 1.148223 0.425949 3 1 0 -1.791508 -0.205352 -1.207225 4 1 0 1.597168 1.265328 -1.048565 5 1 0 1.597095 0.275679 1.619927 6 1 0 1.597138 -1.540749 -0.571296 7 13 0 1.364196 -0.000020 -0.000007 8 15 0 -1.143471 0.000000 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 39.7966983 4.4151240 4.4150972 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 86.8440621903 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.01D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995404 -0.095769 -0.000015 0.000005 Ang= -10.99 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.369794050 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.006479721 0.009880516 0.000000000 2 1 -0.006473083 -0.004945792 -0.008554610 3 1 -0.006488532 -0.004942554 0.008576417 4 1 -0.002456507 0.013798671 0.000005421 5 1 -0.002458736 -0.006883864 0.011933573 6 1 -0.002449202 -0.006887665 -0.011937217 7 13 0.011067229 -0.000029117 -0.000001355 8 15 0.015738551 0.000009806 -0.000022231 ------------------------------------------------------------------- Cartesian Forces: Max 0.015738551 RMS 0.007576396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014006627 RMS 0.006072227 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.13D-03 DEPred=-1.71D-03 R= 2.99D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 2.0920D+00 9.6172D-01 Trust test= 2.99D+00 RLast= 3.21D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06703 0.12143 0.13117 0.13117 0.13945 Eigenvalues --- 0.13945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16174 0.16331 0.19386 0.53396 0.56743 Eigenvalues --- 0.56749 0.56750 0.56763 RFO step: Lambda=-2.05955466D-03 EMin= 6.70281590D-02 Quartic linear search produced a step of 0.39716. Iteration 1 RMS(Cart)= 0.03364524 RMS(Int)= 0.00005309 Iteration 2 RMS(Cart)= 0.00004801 RMS(Int)= 0.00004603 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61813 0.01176 0.00473 0.00940 0.01413 2.63226 R2 2.61814 0.01176 0.00472 0.00940 0.01411 2.63226 R3 2.61811 0.01178 0.00470 0.00945 0.01414 2.63225 R4 3.13652 -0.01401 -0.00487 -0.03754 -0.04241 3.09411 R5 3.13628 -0.01399 -0.00489 -0.03752 -0.04241 3.09387 R6 3.13631 -0.01399 -0.00489 -0.03752 -0.04241 3.09389 R7 4.73880 0.00370 0.12346 0.00507 0.12853 4.86733 A1 2.06042 0.00061 -0.00161 0.00427 0.00258 2.06300 A2 2.06073 0.00060 -0.00158 0.00424 0.00258 2.06331 A3 1.71161 -0.00127 0.00345 -0.00895 -0.00553 1.70608 A4 2.06065 0.00060 -0.00162 0.00423 0.00253 2.06318 A5 1.71160 -0.00129 0.00361 -0.00913 -0.00555 1.70605 A6 1.71162 -0.00126 0.00343 -0.00889 -0.00550 1.70612 A7 1.74363 -0.00141 0.01270 -0.01106 0.00157 1.74521 A8 1.74376 -0.00142 0.01275 -0.01113 0.00155 1.74531 A9 2.05719 0.00113 -0.00996 0.00885 -0.00120 2.05600 A10 1.74370 -0.00141 0.01274 -0.01107 0.00160 1.74530 A11 2.05733 0.00111 -0.00992 0.00874 -0.00126 2.05607 A12 2.05754 0.00112 -0.01004 0.00884 -0.00129 2.05625 D1 -3.14136 0.00000 -0.00001 0.00002 0.00001 -3.14135 D2 -1.04723 0.00000 0.00002 0.00003 0.00005 -1.04719 D3 1.04731 0.00000 0.00002 0.00002 0.00004 1.04735 D4 -1.04716 0.00000 -0.00001 0.00003 0.00002 -1.04714 D5 1.04697 0.00001 0.00002 0.00004 0.00006 1.04703 D6 3.14151 0.00001 0.00002 0.00003 0.00005 3.14156 D7 1.04729 0.00000 -0.00001 0.00000 -0.00001 1.04727 D8 3.14142 0.00000 0.00001 0.00001 0.00002 3.14144 D9 -1.04722 0.00000 0.00002 0.00000 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.006072 0.000300 NO Maximum Displacement 0.074237 0.001800 NO RMS Displacement 0.033679 0.001200 NO Predicted change in Energy=-1.170578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.359972 1.681823 -0.000112 2 1 0 -4.359907 -0.166303 -1.067033 3 1 0 -4.360138 -0.166279 1.067031 4 1 0 -0.913580 -1.172427 -0.000091 5 1 0 -0.913846 1.260955 -1.404912 6 1 0 -0.913736 1.261163 1.404928 7 13 0 -1.134544 0.449927 0.000070 8 15 0 -3.710226 0.449713 0.000064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.133986 0.000000 3 H 2.134075 2.134064 0.000000 4 H 4.474859 3.745373 3.745643 0.000000 5 H 3.745180 3.745205 4.474866 2.809782 0.000000 6 H 3.745348 4.474857 3.745591 2.810060 2.809840 7 Al 3.452673 3.452740 3.452908 1.637333 1.637208 8 P 1.392934 1.392931 1.392929 3.233043 3.232926 6 7 8 6 H 0.000000 7 Al 1.637219 0.000000 8 P 3.233025 2.575682 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.823890 -0.989001 0.734888 2 1 0 -1.823966 1.130802 0.489261 3 1 0 -1.824192 -0.141819 -1.223826 4 1 0 1.622288 1.302423 -0.967344 5 1 0 1.622200 0.186781 1.611457 6 1 0 1.622318 -1.488971 -0.643994 7 13 0 1.401445 -0.000017 -0.000009 8 15 0 -1.174237 0.000000 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 40.2786916 4.2122190 4.2121939 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.6179693524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999647 -0.026571 0.000002 0.000000 Ang= -3.05 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.371892842 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 1 -0.005278474 0.006503822 -0.000001859 2 1 -0.005273229 -0.003246919 -0.005609472 3 1 -0.005282349 -0.003251444 0.005626554 4 1 -0.001887476 0.009423551 0.000009573 5 1 -0.001892585 -0.004699955 0.008151530 6 1 -0.001884889 -0.004711663 -0.008156783 7 13 0.004684402 -0.000014011 -0.000005160 8 15 0.016814600 -0.000003380 -0.000014383 ------------------------------------------------------------------- Cartesian Forces: Max 0.016814600 RMS 0.005742953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009592092 RMS 0.004263360 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.10D-03 DEPred=-1.17D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.0920D+00 4.5138D-01 Trust test= 1.79D+00 RLast= 1.50D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05033 0.12143 0.13120 0.13120 0.13954 Eigenvalues --- 0.13954 0.15703 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16347 0.19991 0.34070 0.56743 Eigenvalues --- 0.56749 0.56751 0.56763 RFO step: Lambda=-7.64950678D-04 EMin= 5.03294026D-02 Quartic linear search produced a step of 1.29666. Iteration 1 RMS(Cart)= 0.03834728 RMS(Int)= 0.00018295 Iteration 2 RMS(Cart)= 0.00022033 RMS(Int)= 0.00011633 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63226 0.00822 0.01832 0.00733 0.02565 2.65792 R2 2.63226 0.00819 0.01830 0.00726 0.02556 2.65782 R3 2.63225 0.00821 0.01834 0.00728 0.02562 2.65788 R4 3.09411 -0.00959 -0.05499 -0.01327 -0.06826 3.02585 R5 3.09387 -0.00958 -0.05499 -0.01326 -0.06825 3.02562 R6 3.09389 -0.00959 -0.05499 -0.01329 -0.06828 3.02561 R7 4.86733 -0.00098 0.16666 -0.04067 0.12599 4.99332 A1 2.06300 0.00071 0.00335 0.00324 0.00626 2.06925 A2 2.06331 0.00069 0.00335 0.00306 0.00609 2.06940 A3 1.70608 -0.00153 -0.00718 -0.00686 -0.01416 1.69192 A4 2.06318 0.00070 0.00328 0.00316 0.00611 2.06929 A5 1.70605 -0.00155 -0.00719 -0.00702 -0.01435 1.69170 A6 1.70612 -0.00153 -0.00713 -0.00692 -0.01419 1.69193 A7 1.74521 -0.00210 0.00204 -0.01585 -0.01385 1.73136 A8 1.74531 -0.00210 0.00201 -0.01580 -0.01383 1.73148 A9 2.05600 0.00167 -0.00155 0.01252 0.01092 2.06692 A10 1.74530 -0.00211 0.00207 -0.01599 -0.01395 1.73135 A11 2.05607 0.00167 -0.00164 0.01271 0.01103 2.06710 A12 2.05625 0.00168 -0.00167 0.01267 0.01096 2.06721 D1 -3.14135 0.00000 0.00002 -0.00004 -0.00003 -3.14138 D2 -1.04719 0.00000 0.00006 -0.00004 0.00002 -1.04717 D3 1.04735 -0.00001 0.00005 -0.00009 -0.00004 1.04731 D4 -1.04714 0.00000 0.00003 0.00004 0.00007 -1.04707 D5 1.04703 0.00001 0.00007 0.00005 0.00012 1.04714 D6 3.14156 0.00000 0.00006 0.00000 0.00006 -3.14157 D7 1.04727 0.00000 -0.00002 0.00003 0.00002 1.04729 D8 3.14144 0.00000 0.00003 0.00004 0.00006 3.14150 D9 -1.04721 0.00000 0.00002 -0.00001 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.009592 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 0.096586 0.001800 NO RMS Displacement 0.038496 0.001200 NO Predicted change in Energy=-1.202846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.395401 1.686596 -0.000174 2 1 0 -4.395442 -0.168684 -1.071078 3 1 0 -4.395641 -0.168644 1.071071 4 1 0 -0.889857 -1.139565 -0.000023 5 1 0 -0.890355 1.244587 -1.376401 6 1 0 -0.890037 1.244670 1.376451 7 13 0 -1.083433 0.449901 0.000073 8 15 0 -3.725785 0.449712 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.142172 0.000000 3 H 2.142307 2.142149 0.000000 4 H 4.502891 3.791952 3.792157 0.000000 5 H 3.791401 3.791596 4.502708 2.752926 0.000000 6 H 3.791829 4.502869 3.792093 2.753045 2.752852 7 Al 3.535328 3.535451 3.535584 1.601210 1.601089 8 P 1.406509 1.406456 1.406489 3.250891 3.250545 6 7 8 6 H 0.000000 7 Al 1.601086 0.000000 8 P 3.250842 2.642352 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.870966 -1.236377 0.036284 2 1 0 -1.871151 0.649386 1.052551 3 1 0 -1.871296 0.586788 -1.088683 4 1 0 1.634401 1.588797 -0.046320 5 1 0 1.634018 -0.754144 1.399096 6 1 0 1.634404 -0.834619 -1.352579 7 13 0 1.440924 -0.000006 -0.000002 8 15 0 -1.201428 0.000016 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2118304 4.0266961 4.0266719 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.5430293164 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953890 -0.300155 0.000007 0.000000 Ang= -34.93 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.373325111 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002177689 0.001511230 0.000007028 2 1 -0.002198425 -0.000780710 -0.001353147 3 1 -0.002192854 -0.000761732 0.001329054 4 1 -0.000540398 0.001416176 0.000004495 5 1 -0.000529402 -0.000691728 0.001200115 6 1 -0.000531580 -0.000694953 -0.001202915 7 13 -0.002130005 -0.000030988 -0.000003459 8 15 0.010300351 0.000032705 0.000018831 ------------------------------------------------------------------- Cartesian Forces: Max 0.010300351 RMS 0.002404863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003731385 RMS 0.001363158 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.43D-03 DEPred=-1.20D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 2.0920D+00 5.4894D-01 Trust test= 1.19D+00 RLast= 1.83D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05539 0.12143 0.13094 0.13095 0.13976 Eigenvalues --- 0.13976 0.15424 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16480 0.18794 0.29889 0.56743 Eigenvalues --- 0.56749 0.56751 0.56763 RFO step: Lambda=-2.52751977D-04 EMin= 5.53858656D-02 Quartic linear search produced a step of 0.06318. Iteration 1 RMS(Cart)= 0.00733077 RMS(Int)= 0.00002623 Iteration 2 RMS(Cart)= 0.00002494 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65792 0.00237 0.00162 0.00582 0.00744 2.66535 R2 2.65782 0.00242 0.00161 0.00593 0.00754 2.66536 R3 2.65788 0.00239 0.00162 0.00587 0.00749 2.66537 R4 3.02585 -0.00147 -0.00431 0.00087 -0.00344 3.02241 R5 3.02562 -0.00144 -0.00431 0.00093 -0.00338 3.02224 R6 3.02561 -0.00144 -0.00431 0.00093 -0.00339 3.02223 R7 4.99332 -0.00373 0.00796 -0.03890 -0.03094 4.96238 A1 2.06925 0.00039 0.00040 0.00097 0.00134 2.07059 A2 2.06940 0.00038 0.00038 0.00095 0.00130 2.07070 A3 1.69192 -0.00095 -0.00089 -0.00239 -0.00330 1.68862 A4 2.06929 0.00038 0.00039 0.00094 0.00129 2.07059 A5 1.69170 -0.00093 -0.00091 -0.00229 -0.00321 1.68849 A6 1.69193 -0.00093 -0.00090 -0.00231 -0.00322 1.68871 A7 1.73136 -0.00154 -0.00087 -0.00819 -0.00908 1.72228 A8 1.73148 -0.00155 -0.00087 -0.00829 -0.00918 1.72230 A9 2.06692 0.00122 0.00069 0.00649 0.00716 2.07409 A10 1.73135 -0.00154 -0.00088 -0.00820 -0.00909 1.72226 A11 2.06710 0.00120 0.00070 0.00639 0.00707 2.07417 A12 2.06721 0.00122 0.00069 0.00650 0.00717 2.07439 D1 -3.14138 0.00000 0.00000 -0.00004 -0.00004 -3.14142 D2 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04719 D3 1.04731 0.00000 0.00000 0.00000 -0.00001 1.04730 D4 -1.04707 0.00000 0.00000 -0.00002 -0.00002 -1.04708 D5 1.04714 0.00000 0.00001 0.00000 0.00000 1.04715 D6 -3.14157 0.00000 0.00000 0.00001 0.00002 -3.14155 D7 1.04729 0.00000 0.00000 -0.00002 -0.00002 1.04727 D8 3.14150 0.00000 0.00000 -0.00001 0.00000 3.14150 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.003731 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.026873 0.001800 NO RMS Displacement 0.007343 0.001200 NO Predicted change in Energy=-1.315540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.391925 1.685215 -0.000125 2 1 0 -4.391886 -0.168045 -1.069957 3 1 0 -4.392176 -0.167951 1.069915 4 1 0 -0.897466 -1.138379 -0.000012 5 1 0 -0.897836 1.244019 -1.375404 6 1 0 -0.897508 1.244093 1.375428 7 13 0 -1.085587 0.449907 0.000060 8 15 0 -3.711564 0.449714 0.000040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.139887 0.000000 3 H 2.139909 2.139873 0.000000 4 H 4.492653 3.781177 3.781465 0.000000 5 H 3.780833 3.780953 4.492623 2.750914 0.000000 6 H 3.781228 4.492740 3.781522 2.751001 2.750831 7 Al 3.529569 3.529648 3.529855 1.599388 1.599301 8 P 1.410444 1.410446 1.410453 3.231283 3.231073 6 7 8 6 H 0.000000 7 Al 1.599294 0.000000 8 P 3.231353 2.625978 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.872577 -1.211350 0.243283 2 1 0 -1.872683 0.816210 0.927475 3 1 0 -1.872942 0.394994 -1.170532 4 1 0 1.621685 1.557253 -0.312504 5 1 0 1.621461 -0.507881 1.504842 6 1 0 1.621828 -1.049312 -1.192180 7 13 0 1.433675 0.000000 -0.000003 8 15 0 -1.192303 0.000006 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 41.2833626 4.0707036 4.0706844 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 84.8116521368 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996437 0.084342 -0.000002 -0.000003 Ang= 9.68 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.373532076 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000863109 0.000457393 -0.000003380 2 1 -0.000861483 -0.000226537 -0.000387753 3 1 -0.000863365 -0.000221111 0.000392363 4 1 -0.000267152 0.000977320 0.000001546 5 1 -0.000264686 -0.000479659 0.000824645 6 1 -0.000263101 -0.000479305 -0.000823664 7 13 -0.001948173 -0.000023716 -0.000004379 8 15 0.005331071 -0.000004385 0.000000622 ------------------------------------------------------------------- Cartesian Forces: Max 0.005331071 RMS 0.001259077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002743113 RMS 0.000738762 Search for a local minimum. Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.07D-04 DEPred=-1.32D-04 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 2.0920D+00 1.1998D-01 Trust test= 1.57D+00 RLast= 4.00D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03765 0.11331 0.12143 0.13078 0.13078 Eigenvalues --- 0.13981 0.13981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16439 0.18352 0.28518 0.56743 Eigenvalues --- 0.56750 0.56751 0.56763 RFO step: Lambda=-5.07287117D-05 EMin= 3.76545592D-02 Quartic linear search produced a step of 1.10765. Iteration 1 RMS(Cart)= 0.01407074 RMS(Int)= 0.00002851 Iteration 2 RMS(Cart)= 0.00002338 RMS(Int)= 0.00001664 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66535 0.00082 0.00824 -0.00432 0.00392 2.66927 R2 2.66536 0.00081 0.00835 -0.00443 0.00392 2.66928 R3 2.66537 0.00081 0.00830 -0.00438 0.00392 2.66929 R4 3.02241 -0.00100 -0.00381 -0.00127 -0.00509 3.01732 R5 3.02224 -0.00098 -0.00374 -0.00124 -0.00498 3.01726 R6 3.02223 -0.00098 -0.00375 -0.00122 -0.00497 3.01726 R7 4.96238 -0.00274 -0.03427 -0.02618 -0.06046 4.90192 A1 2.07059 0.00016 0.00148 -0.00080 0.00066 2.07125 A2 2.07070 0.00015 0.00144 -0.00080 0.00062 2.07133 A3 1.68862 -0.00039 -0.00365 0.00204 -0.00163 1.68699 A4 2.07059 0.00016 0.00143 -0.00073 0.00069 2.07127 A5 1.68849 -0.00039 -0.00355 0.00187 -0.00170 1.68680 A6 1.68871 -0.00039 -0.00357 0.00193 -0.00165 1.68706 A7 1.72228 -0.00069 -0.01005 0.00075 -0.00933 1.71295 A8 1.72230 -0.00070 -0.01017 0.00082 -0.00937 1.71293 A9 2.07409 0.00054 0.00794 -0.00064 0.00726 2.08134 A10 1.72226 -0.00070 -0.01007 0.00076 -0.00934 1.71291 A11 2.07417 0.00054 0.00783 -0.00057 0.00723 2.08140 A12 2.07439 0.00054 0.00795 -0.00061 0.00730 2.08169 D1 -3.14142 0.00000 -0.00004 0.00006 0.00002 -3.14140 D2 -1.04719 0.00000 -0.00002 0.00002 0.00000 -1.04719 D3 1.04730 0.00000 -0.00001 0.00002 0.00002 1.04732 D4 -1.04708 0.00000 -0.00002 0.00004 0.00002 -1.04707 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 -3.14155 0.00000 0.00002 0.00000 0.00002 -3.14153 D7 1.04727 0.00000 -0.00002 0.00007 0.00004 1.04731 D8 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D9 -1.04720 0.00000 0.00001 0.00003 0.00004 -1.04716 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.039376 0.001800 NO RMS Displacement 0.014084 0.001200 NO Predicted change in Energy=-1.281742D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.381044 1.682056 -0.000133 2 1 0 -4.380983 -0.166478 -1.067225 3 1 0 -4.381354 -0.166334 1.067173 4 1 0 -0.911523 -1.136023 -0.000012 5 1 0 -0.911995 1.242855 -1.373414 6 1 0 -0.911579 1.242892 1.373447 7 13 0 -1.096743 0.449893 0.000057 8 15 0 -3.690728 0.449713 0.000049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.134424 0.000000 3 H 2.134406 2.134398 0.000000 4 H 4.469804 3.757141 3.757513 0.000000 5 H 3.756740 3.756840 4.469757 2.746870 0.000000 6 H 3.757230 4.469896 3.757534 2.746931 2.746861 7 Al 3.507829 3.507882 3.508153 1.596695 1.596666 8 P 1.412518 1.412522 1.412527 3.199771 3.199504 6 7 8 6 H 0.000000 7 Al 1.596663 0.000000 8 P 3.199847 2.593985 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.866346 -1.113224 0.528657 2 1 0 -1.866417 1.014322 0.699861 3 1 0 -1.866761 0.098823 -1.228225 4 1 0 1.602994 1.432708 -0.680086 5 1 0 1.602657 -0.127290 1.580821 6 1 0 1.603108 -1.305358 -0.900591 7 13 0 1.417876 0.000000 -0.000001 8 15 0 -1.176108 0.000001 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4388336 4.1605368 4.1605263 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.4117262382 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992497 0.122266 0.000001 0.000001 Ang= 14.05 deg. ExpMin= 5.57D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 103 IAlg= 4 N= 68 NDim= 68 NE2= 3906528 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -587.373664889 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000154994 0.000167948 -0.000000855 2 1 0.000156073 -0.000092576 -0.000163019 3 1 0.000163917 -0.000083024 0.000149602 4 1 0.000032148 0.000249117 0.000002016 5 1 0.000028236 -0.000122692 0.000213771 6 1 0.000031214 -0.000129232 -0.000218459 7 13 -0.000935044 0.000002135 0.000001578 8 15 0.000368463 0.000008324 0.000015366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935044 RMS 0.000238774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000843447 RMS 0.000223052 Search for a local minimum. Step number 14 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.33D-04 DEPred=-1.28D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.0920D+00 1.9458D-01 Trust test= 1.04D+00 RLast= 6.49D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03227 0.12085 0.12144 0.13061 0.13062 Eigenvalues --- 0.13984 0.13984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16360 0.20030 0.27105 0.56743 Eigenvalues --- 0.56750 0.56751 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-4.84309572D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22892 -0.22892 Iteration 1 RMS(Cart)= 0.00555705 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66927 0.00007 0.00090 -0.00076 0.00014 2.66941 R2 2.66928 0.00009 0.00090 -0.00071 0.00018 2.66946 R3 2.66929 0.00007 0.00090 -0.00076 0.00014 2.66943 R4 3.01732 -0.00024 -0.00116 0.00086 -0.00031 3.01701 R5 3.01726 -0.00024 -0.00114 0.00085 -0.00029 3.01697 R6 3.01726 -0.00025 -0.00114 0.00084 -0.00030 3.01695 R7 4.90192 -0.00084 -0.01384 -0.00938 -0.02322 4.87870 A1 2.07125 -0.00006 0.00015 -0.00064 -0.00049 2.07076 A2 2.07133 -0.00006 0.00014 -0.00067 -0.00053 2.07079 A3 1.68699 0.00016 -0.00037 0.00165 0.00128 1.68827 A4 2.07127 -0.00006 0.00016 -0.00064 -0.00048 2.07079 A5 1.68680 0.00015 -0.00039 0.00162 0.00123 1.68802 A6 1.68706 0.00016 -0.00038 0.00167 0.00129 1.68836 A7 1.71295 0.00029 -0.00214 0.00234 0.00020 1.71315 A8 1.71293 0.00029 -0.00215 0.00233 0.00018 1.71311 A9 2.08134 -0.00021 0.00166 -0.00175 -0.00009 2.08125 A10 1.71291 0.00030 -0.00214 0.00242 0.00027 1.71319 A11 2.08140 -0.00023 0.00165 -0.00189 -0.00024 2.08116 A12 2.08169 -0.00023 0.00167 -0.00185 -0.00019 2.08151 D1 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04732 0.00000 0.00000 -0.00001 -0.00001 1.04731 D4 -1.04707 0.00000 0.00000 0.00000 0.00001 -1.04706 D5 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D6 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D7 1.04731 0.00000 0.00001 0.00001 0.00002 1.04734 D8 3.14153 0.00000 0.00001 0.00001 0.00002 3.14154 D9 -1.04716 0.00000 0.00001 0.00001 0.00002 -1.04714 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.013141 0.001800 NO RMS Displacement 0.005558 0.001200 NO Predicted change in Energy=-1.041464D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.375621 1.682220 -0.000136 2 1 0 -4.375416 -0.166565 -1.067432 3 1 0 -4.375834 -0.166392 1.067349 4 1 0 -0.916490 -1.135632 0.000007 5 1 0 -0.917011 1.242654 -1.373081 6 1 0 -0.916487 1.242661 1.373118 7 13 0 -1.103697 0.449886 0.000062 8 15 0 -3.685393 0.449741 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.134742 0.000000 3 H 2.134687 2.134781 0.000000 4 H 4.461600 3.747357 3.747761 0.000000 5 H 3.747022 3.746983 4.461454 2.746200 0.000000 6 H 3.747618 4.461657 3.747800 2.746218 2.746200 7 Al 3.496302 3.496240 3.496539 1.596532 1.596514 8 P 1.412592 1.412620 1.412602 3.190648 3.190322 6 7 8 6 H 0.000000 7 Al 1.596504 0.000000 8 P 3.190746 2.581696 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.860683 -0.533871 1.110874 2 1 0 -1.860586 1.229068 -0.092940 3 1 0 -1.860972 -0.695007 -1.017723 4 1 0 1.598308 0.687016 -1.428948 5 1 0 1.597884 0.894088 1.309435 6 1 0 1.598450 -1.580965 0.119592 7 13 0 1.411180 0.000001 0.000005 8 15 0 -1.170516 -0.000023 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4468583 4.1960866 4.1960779 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.6450799327 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942848 0.333223 0.000003 0.000001 Ang= 38.93 deg. Keep R1 ints in memory in canonical form, NReq=3676171. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -587.373677632 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000206737 0.000142217 -0.000001587 2 1 0.000213951 -0.000065588 -0.000115475 3 1 0.000205734 -0.000083063 0.000136038 4 1 0.000040762 0.000164962 -0.000000616 5 1 0.000043340 -0.000087433 0.000147271 6 1 0.000034984 -0.000081775 -0.000143338 7 13 -0.000262280 0.000005487 -0.000004223 8 15 -0.000483227 0.000005193 -0.000018070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483227 RMS 0.000156172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330030 RMS 0.000157613 Search for a local minimum. Step number 15 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -1.27D-05 DEPred=-1.04D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 2.0920D+00 7.0064D-02 Trust test= 1.22D+00 RLast= 2.34D-02 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.02929 0.12143 0.12325 0.13062 0.13062 Eigenvalues --- 0.13982 0.13982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16249 0.19510 0.26409 0.56743 Eigenvalues --- 0.56751 0.56756 0.56763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-1.69008957D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76446 -0.95599 0.19153 Iteration 1 RMS(Cart)= 0.00218863 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66941 0.00002 -0.00064 0.00035 -0.00030 2.66912 R2 2.66946 0.00001 -0.00061 0.00028 -0.00033 2.66914 R3 2.66943 0.00004 -0.00064 0.00040 -0.00025 2.66918 R4 3.01701 -0.00016 0.00074 -0.00150 -0.00076 3.01624 R5 3.01697 -0.00017 0.00073 -0.00151 -0.00078 3.01619 R6 3.01695 -0.00016 0.00072 -0.00149 -0.00077 3.01619 R7 4.87870 -0.00014 -0.00617 0.00043 -0.00575 4.87295 A1 2.07076 -0.00006 -0.00050 -0.00008 -0.00058 2.07018 A2 2.07079 -0.00006 -0.00053 0.00001 -0.00053 2.07027 A3 1.68827 0.00015 0.00129 0.00007 0.00135 1.68962 A4 2.07079 -0.00006 -0.00050 -0.00002 -0.00053 2.07026 A5 1.68802 0.00017 0.00126 0.00024 0.00150 1.68953 A6 1.68836 0.00014 0.00131 -0.00007 0.00123 1.68959 A7 1.71315 0.00032 0.00194 0.00063 0.00257 1.71573 A8 1.71311 0.00033 0.00193 0.00072 0.00266 1.71576 A9 2.08125 -0.00025 -0.00146 -0.00052 -0.00198 2.07928 A10 1.71319 0.00033 0.00200 0.00064 0.00264 1.71583 A11 2.08116 -0.00025 -0.00156 -0.00043 -0.00200 2.07917 A12 2.08151 -0.00026 -0.00154 -0.00059 -0.00212 2.07938 D1 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D2 -1.04719 0.00000 -0.00001 0.00001 0.00000 -1.04719 D3 1.04731 0.00000 -0.00001 -0.00002 -0.00003 1.04728 D4 -1.04706 0.00000 0.00000 -0.00003 -0.00002 -1.04708 D5 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D6 -3.14153 0.00000 0.00000 -0.00003 -0.00004 -3.14157 D7 1.04734 0.00000 0.00001 -0.00002 -0.00001 1.04733 D8 3.14154 0.00000 0.00001 0.00000 0.00001 3.14155 D9 -1.04714 0.00000 0.00001 -0.00002 -0.00002 -1.04716 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.006200 0.001800 NO RMS Displacement 0.002190 0.001200 NO Predicted change in Energy=-1.947533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.373337 1.683475 -0.000123 2 1 0 -4.373126 -0.167155 -1.068486 3 1 0 -4.373383 -0.167062 1.068506 4 1 0 -0.917684 -1.134973 -0.000026 5 1 0 -0.917968 1.242292 -1.372533 6 1 0 -0.917841 1.242342 1.372532 7 13 0 -1.106978 0.449890 0.000024 8 15 0 -3.685633 0.449765 0.000049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.136874 0.000000 3 H 2.136927 2.136993 0.000000 4 H 4.459280 3.744110 3.744391 0.000000 5 H 3.744025 3.743943 4.459242 2.745026 0.000000 6 H 3.744226 4.459176 3.744278 2.745094 2.745064 7 Al 3.491537 3.491444 3.491659 1.596128 1.596101 8 P 1.412436 1.412447 1.412472 3.189504 3.189365 6 7 8 6 H 0.000000 7 Al 1.596098 0.000000 8 P 3.189444 2.578654 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.857150 -0.184455 1.219865 2 1 0 -1.857012 1.148807 -0.450059 3 1 0 -1.857282 -0.964138 -0.769745 4 1 0 1.598381 0.237200 -1.567013 5 1 0 1.598209 1.238521 0.988867 6 1 0 1.598318 -1.475643 0.578146 7 13 0 1.409155 -0.000007 0.000006 8 15 0 -1.169499 -0.000013 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4362832 4.2053552 4.2053448 Standard basis: 6-31G(d,p) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 146 primitive gaussians, 68 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 85.7085427425 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 1.02D-02 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3AlH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988926 0.148407 -0.000001 0.000007 Ang= 17.07 deg. Keep R1 ints in memory in canonical form, NReq=3676171. 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. DSYEVD-2 returned Info= 103 IAlg= 4 N= 68 NDim= 68 NE2= 3906528 trying DSYEV. SCF Done: E(RB3LYP) = -587.373681735 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000047992 0.000076174 0.000002687 2 1 0.000043328 -0.000029479 -0.000051288 3 1 0.000053891 -0.000032095 0.000047445 4 1 0.000006210 0.000042474 0.000003074 5 1 0.000012625 -0.000018069 0.000034074 6 1 0.000013129 -0.000016354 -0.000025961 7 13 -0.000049020 -0.000010064 -0.000009596 8 15 -0.000128155 -0.000012588 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128155 RMS 0.000042557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101221 RMS 0.000044966 Search for a local minimum. Step number 16 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -4.10D-06 DEPred=-1.95D-06 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-03 DXNew= 2.0920D+00 2.5918D-02 Trust test= 2.11D+00 RLast= 8.64D-03 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03245 0.09914 0.12143 0.13060 0.13067 Eigenvalues --- 0.13278 0.13980 0.13984 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16408 0.25335 0.56743 Eigenvalues --- 0.56751 0.56757 0.56769 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.75250588D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38200 -0.42931 0.04877 -0.00145 Iteration 1 RMS(Cart)= 0.00067528 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66912 0.00004 -0.00011 0.00017 0.00006 2.66918 R2 2.66914 0.00003 -0.00013 0.00016 0.00003 2.66917 R3 2.66918 0.00002 -0.00009 0.00012 0.00002 2.66921 R4 3.01624 -0.00004 -0.00028 0.00006 -0.00022 3.01602 R5 3.01619 -0.00004 -0.00029 0.00009 -0.00021 3.01599 R6 3.01619 -0.00003 -0.00029 0.00010 -0.00018 3.01600 R7 4.87295 -0.00002 -0.00118 -0.00001 -0.00119 4.87176 A1 2.07018 -0.00001 -0.00020 0.00005 -0.00015 2.07003 A2 2.07027 -0.00002 -0.00017 -0.00001 -0.00019 2.07008 A3 1.68962 0.00003 0.00045 -0.00007 0.00038 1.69000 A4 2.07026 -0.00002 -0.00018 -0.00001 -0.00019 2.07007 A5 1.68953 0.00004 0.00051 -0.00001 0.00050 1.69003 A6 1.68959 0.00004 0.00041 0.00002 0.00043 1.69002 A7 1.71573 0.00009 0.00096 0.00005 0.00101 1.71674 A8 1.71576 0.00010 0.00099 0.00008 0.00108 1.71684 A9 2.07928 -0.00008 -0.00074 -0.00010 -0.00084 2.07844 A10 1.71583 0.00009 0.00098 -0.00001 0.00097 1.71680 A11 2.07917 -0.00006 -0.00074 0.00005 -0.00069 2.07848 A12 2.07938 -0.00008 -0.00079 -0.00005 -0.00085 2.07854 D1 -3.14142 0.00000 -0.00001 -0.00005 -0.00005 -3.14147 D2 -1.04719 0.00000 0.00000 -0.00002 -0.00001 -1.04721 D3 1.04728 0.00000 -0.00001 -0.00002 -0.00003 1.04725 D4 -1.04708 0.00000 -0.00001 -0.00001 -0.00002 -1.04710 D5 1.04714 0.00000 0.00000 0.00002 0.00001 1.04716 D6 -3.14157 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D7 1.04733 0.00000 0.00000 -0.00002 -0.00003 1.04730 D8 3.14155 0.00000 0.00000 0.00001 0.00001 3.14156 D9 -1.04716 0.00000 -0.00001 0.00000 -0.00001 -1.04717 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.001765 0.001800 YES RMS Displacement 0.000675 0.001200 YES Predicted change in Energy=-2.856398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.4124 -DE/DX = 0.0 ! ! R2 R(2,8) 1.4124 -DE/DX = 0.0 ! ! R3 R(3,8) 1.4125 -DE/DX = 0.0 ! ! R4 R(4,7) 1.5961 -DE/DX = 0.0 ! ! R5 R(5,7) 1.5961 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5961 -DE/DX = 0.0 ! ! R7 R(7,8) 2.5787 -DE/DX = 0.0 ! ! A1 A(4,7,5) 118.6127 -DE/DX = 0.0 ! ! A2 A(4,7,6) 118.6176 -DE/DX = 0.0 ! ! A3 A(4,7,8) 96.8083 -DE/DX = 0.0 ! ! A4 A(5,7,6) 118.6172 -DE/DX = 0.0 ! ! A5 A(5,7,8) 96.8028 -DE/DX = 0.0 ! ! A6 A(6,7,8) 96.8064 -DE/DX = 0.0 ! ! A7 A(1,8,2) 98.3039 -DE/DX = 0.0001 ! ! A8 A(1,8,3) 98.306 -DE/DX = 0.0001 ! ! A9 A(1,8,7) 119.1337 -DE/DX = -0.0001 ! ! A10 A(2,8,3) 98.3096 -DE/DX = 0.0001 ! ! A11 A(2,8,7) 119.1274 -DE/DX = -0.0001 ! ! A12 A(3,8,7) 119.1397 -DE/DX = -0.0001 ! ! D1 D(4,7,8,1) -179.99 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9997 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0048 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9933 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9969 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9986 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0076 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 179.9978 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9977 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.373337 1.683475 -0.000123 2 1 0 -4.373126 -0.167155 -1.068486 3 1 0 -4.373383 -0.167062 1.068506 4 1 0 -0.917684 -1.134973 -0.000026 5 1 0 -0.917968 1.242292 -1.372533 6 1 0 -0.917841 1.242342 1.372532 7 13 0 -1.106978 0.449890 0.000024 8 15 0 -3.685633 0.449765 0.000049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.136874 0.000000 3 H 2.136927 2.136993 0.000000 4 H 4.459280 3.744110 3.744391 0.000000 5 H 3.744025 3.743943 4.459242 2.745026 0.000000 6 H 3.744226 4.459176 3.744278 2.745094 2.745064 7 Al 3.491537 3.491444 3.491659 1.596128 1.596101 8 P 1.412436 1.412447 1.412472 3.189504 3.189365 6 7 8 6 H 0.000000 7 Al 1.596098 0.000000 8 P 3.189444 2.578654 0.000000 Stoichiometry AlH6P Framework group C1[X(AlH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.857150 -0.184455 1.219865 2 1 0 -1.857012 1.148807 -0.450059 3 1 0 -1.857282 -0.964138 -0.769745 4 1 0 1.598381 0.237200 -1.567013 5 1 0 1.598209 1.238521 0.988867 6 1 0 1.598318 -1.475643 0.578146 7 13 0 1.409155 -0.000007 0.000006 8 15 0 -1.169499 -0.000013 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 41.4362832 4.2053552 4.2053448 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.13488 -56.00803 -6.60993 -4.77171 -4.77171 Alpha occ. eigenvalues -- -4.76791 -4.09808 -2.65478 -2.64863 -2.64863 Alpha occ. eigenvalues -- -0.69916 -0.44039 -0.44038 -0.41728 -0.31552 Alpha occ. eigenvalues -- -0.27662 -0.27661 Alpha virt. eigenvalues -- -0.00453 -0.00452 0.00017 0.07642 0.08735 Alpha virt. eigenvalues -- 0.08736 0.10605 0.15473 0.22136 0.22228 Alpha virt. eigenvalues -- 0.22229 0.25786 0.25787 0.25901 0.48548 Alpha virt. eigenvalues -- 0.49180 0.49181 0.55465 0.60173 0.60173 Alpha virt. eigenvalues -- 0.63659 0.63660 0.66068 0.66069 0.79638 Alpha virt. eigenvalues -- 0.93531 1.07083 1.07084 1.10877 1.13628 Alpha virt. eigenvalues -- 1.13628 1.91143 1.97628 1.97629 2.04435 Alpha virt. eigenvalues -- 2.08452 2.14488 2.14489 2.14693 2.16065 Alpha virt. eigenvalues -- 2.16066 2.21219 2.23284 2.23285 2.54445 Alpha virt. eigenvalues -- 2.55572 2.70305 2.70307 2.76070 2.76071 Alpha virt. eigenvalues -- 3.52098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.672953 -0.021240 -0.021240 0.000186 -0.000271 -0.000271 2 H -0.021240 0.672951 -0.021236 -0.000271 -0.000271 0.000186 3 H -0.021240 -0.021236 0.672958 -0.000271 0.000186 -0.000271 4 H 0.000186 -0.000271 -0.000271 0.778681 -0.008453 -0.008451 5 H -0.000271 -0.000271 0.000186 -0.008453 0.778694 -0.008451 6 H -0.000271 0.000186 -0.000271 -0.008451 -0.008451 0.778688 7 Al -0.002067 -0.002070 -0.002068 0.400068 0.400063 0.400069 8 P 0.341391 0.341391 0.341387 -0.011606 -0.011606 -0.011610 7 8 1 H -0.002067 0.341391 2 H -0.002070 0.341391 3 H -0.002068 0.341387 4 H 0.400068 -0.011606 5 H 0.400063 -0.011606 6 H 0.400069 -0.011610 7 Al 11.452545 0.078676 8 P 0.078676 13.848775 Mulliken charges: 1 1 H 0.030560 2 H 0.030560 3 H 0.030555 4 H -0.149883 5 H -0.149891 6 H -0.149889 7 Al 0.274785 8 P 0.083203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 Al -0.174878 8 P 0.174878 Electronic spatial extent (au): = 342.6748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2779 Y= -0.0001 Z= 0.0000 Tot= 4.2779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8222 YY= -32.4583 ZZ= -32.4584 XY= 0.0001 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4240 YY= -1.2120 ZZ= -1.2121 XY= 0.0001 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.3430 YYY= 1.3183 ZZZ= 2.7259 XYY= -11.9897 XXY= -0.0003 XXZ= 0.0011 XZZ= -11.9895 YZZ= -1.3187 YYZ= -2.7256 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.3878 YYYY= -91.3395 ZZZZ= -91.3385 XXXY= 0.0021 XXXZ= 0.0028 YYYX= 1.3243 YYYZ= 0.0000 ZZZX= 2.7382 ZZZY= 0.0003 XXYY= -85.8650 XXZZ= -85.8653 YYZZ= -30.4466 XXYZ= 0.0012 YYXZ= -2.7371 ZZXY= -1.3246 N-N= 8.570854274245D+01 E-N=-1.568014357489D+03 KE= 5.851531846149D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|Al1H6P1|NPA11| 13-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_PH3AlH3_O pt||0,1|H,-4.3733365831,1.6834745138,-0.0001229501|H,-4.3731264103,-0. 1671553143,-1.0684861868|H,-4.3733826482,-0.1670624185,1.0685063474|H, -0.917684191,-1.1349732048,-0.0000256085|H,-0.9179678088,1.2422919975, -1.3725326834|H,-0.9178411162,1.2423418181,1.3725316962|Al,-1.10697821 73,0.4498901832,0.0000239479|P,-3.6856325051,0.4497649451,0.0000494373 ||Version=EM64W-G09RevD.01|State=1-A|HF=-587.3736817|RMSD=1.663e-009|R MSF=4.256e-005|Dipole=-1.6830495,-0.0000482,0.0000447|Quadrupole=1.802 2178,-0.90117,-0.9010478,0.0003115,-0.000121,-0.0000814|PG=C01 [X(Al1H 6P1)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 5 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 11:01:24 2013.