Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3_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_PH3_Opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -0.82569 0.22936 0. H -0.3757 -1.04344 0. H -0.37568 0.86575 1.10227 H -0.37568 0.86575 -1.10227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.35 estimate D2E/DX2 ! ! R2 R(1,3) 1.35 estimate D2E/DX2 ! ! R3 R(1,4) 1.35 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.825688 0.229358 0.000000 2 1 0 -0.375704 -1.043440 0.000000 3 1 0 -0.375680 0.865748 1.102271 4 1 0 -0.375680 0.865748 -1.102271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.350000 0.000000 3 H 1.350000 2.204541 0.000000 4 H 1.350000 2.204541 2.204541 0.000000 Stoichiometry H3P Framework group C3[C3(P),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 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 15 0 0.000000 0.000000 0.075000 2 1 0 0.000000 1.272792 -0.375000 3 1 0 -1.102270 -0.636396 -0.375000 4 1 0 1.102270 -0.636396 -0.375000 --------------------------------------------------------------------- Rotational constants (GHZ): 168.0776497 168.0776497 103.1800631 Standard basis: 6-31G(d,p) (6D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 18.3593600157 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 34 RedAO= T EigKep= 1.14D-02 NBF= 34 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 34 ExpMin= 9.98D-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. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=1060014. 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) = -343.121799123 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) (A) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.06658 -6.54664 -4.70876 -4.70876 -4.70281 Alpha occ. eigenvalues -- -0.65816 -0.42252 -0.42252 -0.22995 Alpha virt. eigenvalues -- 0.05866 0.05866 0.08739 0.24573 0.27102 Alpha virt. eigenvalues -- 0.27102 0.32642 0.63092 0.63092 0.68770 Alpha virt. eigenvalues -- 0.68770 0.74540 0.93234 1.21785 1.21785 Alpha virt. eigenvalues -- 1.92147 2.03488 2.03488 2.18834 2.25122 Alpha virt. eigenvalues -- 2.25122 2.59955 2.90806 2.90806 3.53322 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.955193 0.367732 0.367732 0.367732 2 H 0.367732 0.653141 -0.020168 -0.020168 3 H 0.367732 -0.020168 0.653141 -0.020168 4 H 0.367732 -0.020168 -0.020168 0.653141 Mulliken charges: 1 1 P -0.058389 2 H 0.019463 3 H 0.019463 4 H 0.019463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 52.9649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2804 Tot= 1.2804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.6960 YY= -13.6960 ZZ= -18.0724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4588 YY= 1.4588 ZZ= -2.9176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.3711 ZZZ= -2.7313 XYY= 0.0000 XXY= -0.3711 XXZ= -0.7058 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7058 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.0038 YYYY= -28.0038 ZZZZ= -32.5508 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3768 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3346 XXZZ= -10.2499 YYZZ= -10.2499 XXYZ= 0.3768 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.835936001575D+01 E-N=-8.521341457784D+02 KE= 3.420973275915D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 15 -0.075934268 0.000001050 0.000000000 2 1 0.025311104 -0.020737156 -0.000000984 3 1 0.025311582 0.010367201 0.017959084 4 1 0.025311582 0.010368906 -0.017958100 ------------------------------------------------------------------- Cartesian Forces: Max 0.075934268 RMS 0.027352730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032593804 RMS 0.025376844 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25638 R2 0.00000 0.25638 R3 0.00000 0.00000 0.25638 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01162 ITU= 0 Eigenvalues --- 0.05728 0.16000 0.16000 0.25638 0.25638 Eigenvalues --- 0.25638 RFO step: Lambda=-2.92546759D-02 EMin= 5.72771566D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.902 Iteration 1 RMS(Cart)= 0.10169380 RMS(Int)= 0.05533645 Iteration 2 RMS(Cart)= 0.05197253 RMS(Int)= 0.02081235 Iteration 3 RMS(Cart)= 0.00276246 RMS(Int)= 0.02066139 Iteration 4 RMS(Cart)= 0.00013401 RMS(Int)= 0.02066117 Iteration 5 RMS(Cart)= 0.00000623 RMS(Int)= 0.02066117 Iteration 6 RMS(Cart)= 0.00000029 RMS(Int)= 0.02066117 ClnCor: largest displacement from symmetrization is 2.06D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55113 0.02799 0.00000 0.08836 0.09162 2.64275 R2 2.55113 0.02799 0.00000 0.08836 0.09162 2.64275 R3 2.55113 0.02799 0.00000 0.08836 0.09162 2.64275 A1 1.91063 -0.00333 0.00000 -0.11620 -0.16374 1.74690 A2 1.91063 -0.02329 0.00000 -0.16113 -0.16374 1.74690 A3 1.91063 -0.02329 0.00000 -0.16113 -0.16374 1.74690 D1 -2.09440 0.03259 0.00000 0.33965 0.30957 -1.78483 Item Value Threshold Converged? Maximum Force 0.032594 0.000450 NO RMS Force 0.025377 0.000300 NO Maximum Displacement 0.284192 0.001800 NO RMS Displacement 0.131674 0.001200 NO Predicted change in Energy=-1.573361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.976076 0.229360 0.000000 2 1 0 -0.325324 -1.008482 -0.005449 3 1 0 -0.325301 0.843549 1.074720 4 1 0 -0.325301 0.852988 -1.069271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.398485 0.000000 3 H 1.398485 2.144012 0.000000 4 H 1.398485 2.144012 2.144012 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(P1),X(H3)] New FWG=C03V [C3(P1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.108461 2 1 0 0.000000 1.237846 -0.542306 3 1 0 -1.072006 -0.618923 -0.542306 4 1 0 1.072006 -0.618923 -0.542306 --------------------------------------------------------------------- Rotational constants (GHZ): 145.1012780 145.1012780 109.0882074 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.7681461585 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 34 RedAO= T EigKep= 1.54D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) ExpMin= 9.98D-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 symmetry-blocked form, NReq=1061666. 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) = -343.141518922 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 15 -0.033435153 0.000000402 0.000000000 2 1 0.011145008 -0.003571581 -0.000015723 3 1 0.011145072 0.001771973 0.003100825 4 1 0.011145073 0.001799206 -0.003085102 ------------------------------------------------------------------- Cartesian Forces: Max 0.033435153 RMS 0.011287206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014679465 RMS 0.010714568 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.97D-02 DEPred=-1.57D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-01 DXNew= 5.0454D-01 1.3465D+00 Trust test= 1.25D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25620 R2 -0.00018 0.25620 R3 -0.00018 -0.00018 0.25620 A1 0.03248 0.03248 0.03248 0.12663 A2 0.01836 0.01836 0.01836 -0.03462 0.13157 A3 0.01836 0.01836 0.01836 -0.03462 -0.02843 D1 0.02433 0.02433 0.02433 0.00713 -0.00786 A3 D1 A3 0.13157 D1 -0.00786 0.04120 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05433 0.13522 0.16000 0.25638 0.25638 Eigenvalues --- 0.26187 RFO step: Lambda=-6.12515255D-04 EMin= 5.43301497D-02 Quartic linear search produced a step of 0.48100. Iteration 1 RMS(Cart)= 0.09059769 RMS(Int)= 0.01632613 Iteration 2 RMS(Cart)= 0.00768009 RMS(Int)= 0.01441951 Iteration 3 RMS(Cart)= 0.00008861 RMS(Int)= 0.01441940 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.01441940 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01441940 ClnCor: largest displacement from symmetrization is 2.69D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64275 0.00835 0.04407 -0.00850 0.04142 2.68417 R2 2.64275 0.00835 0.04407 -0.00850 0.04142 2.68417 R3 2.64275 0.00835 0.04407 -0.00850 0.04142 2.68417 A1 1.74690 -0.00506 -0.07876 0.01330 -0.10992 1.63698 A2 1.74690 -0.01468 -0.07876 -0.04347 -0.10992 1.63698 A3 1.74690 -0.01468 -0.07876 -0.04347 -0.10992 1.63698 D1 -1.78483 0.01175 0.14890 0.00537 0.14316 -1.64167 Item Value Threshold Converged? Maximum Force 0.014679 0.000450 NO RMS Force 0.010715 0.000300 NO Maximum Displacement 0.162130 0.001800 NO RMS Displacement 0.085981 0.001200 NO Predicted change in Energy=-4.624514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.061871 0.229361 0.000000 2 1 0 -0.297970 -0.968127 -0.005272 3 1 0 -0.297949 0.823525 1.039682 4 1 0 -0.297949 0.832656 -1.034410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.420404 0.000000 3 H 1.420404 2.074113 0.000000 4 H 1.420404 2.074113 2.074113 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.127319 2 1 0 0.000000 1.197490 -0.636596 3 1 0 -1.037056 -0.598745 -0.636596 4 1 0 1.037056 -0.598745 -0.636596 --------------------------------------------------------------------- Rotational constants (GHZ): 133.8649604 133.8649604 116.5647694 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.5303310152 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 34 RedAO= T EigKep= 1.40D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) ExpMin= 9.98D-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 symmetry-blocked form, NReq=1061666. 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) = -343.145048329 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 15 -0.003058791 0.000000037 0.000000000 2 1 0.001019587 -0.000851781 -0.000003750 3 1 0.001019602 0.000422625 0.000739529 4 1 0.001019602 0.000429120 -0.000735779 ------------------------------------------------------------------- Cartesian Forces: Max 0.003058791 RMS 0.001104970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001266457 RMS 0.000947132 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.53D-03 DEPred=-4.62D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4633D-01 Trust test= 7.63D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25329 R2 -0.00309 0.25329 R3 -0.00309 -0.00309 0.25329 A1 0.02913 0.02913 0.02913 0.12989 A2 0.01313 0.01313 0.01313 -0.02592 0.15264 A3 0.01313 0.01313 0.01313 -0.02592 -0.00736 D1 0.02049 0.02049 0.02049 0.00164 -0.01699 A3 D1 A3 0.15264 D1 -0.01699 0.03629 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07780 0.14674 0.16000 0.25484 0.25638 Eigenvalues --- 0.25638 RFO step: Lambda=-8.23017654D-06 EMin= 7.78019279D-02 Quartic linear search produced a step of 0.06551. Iteration 1 RMS(Cart)= 0.00451804 RMS(Int)= 0.00031136 Iteration 2 RMS(Cart)= 0.00002465 RMS(Int)= 0.00031058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031058 ClnCor: largest displacement from symmetrization is 4.12D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68417 0.00127 0.00271 0.00302 0.00582 2.69000 R2 2.68417 0.00127 0.00271 0.00302 0.00582 2.69000 R3 2.68417 0.00127 0.00271 0.00302 0.00582 2.69000 A1 1.63698 -0.00034 -0.00720 0.00190 -0.00614 1.63084 A2 1.63698 -0.00076 -0.00720 0.00089 -0.00614 1.63084 A3 1.63698 -0.00076 -0.00720 0.00089 -0.00614 1.63084 D1 -1.64167 0.00045 0.00938 -0.00203 0.00699 -1.63468 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.010015 0.001800 NO RMS Displacement 0.004483 0.001200 NO Predicted change in Energy=-1.928352D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.067171 0.229361 0.000000 2 1 0 -0.296227 -0.967271 -0.005268 3 1 0 -0.296205 0.823100 1.038940 4 1 0 -0.296205 0.832225 -1.033672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423485 0.000000 3 H 1.423485 2.072631 0.000000 4 H 1.423485 2.072631 2.072631 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128493 2 1 0 0.000000 1.196634 -0.642465 3 1 0 -1.036316 -0.598317 -0.642465 4 1 0 1.036316 -0.598317 -0.642465 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9255059 132.9255059 116.7314870 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 34 basis functions, 73 primitive gaussians, 34 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 17.4945908863 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 34 RedAO= T EigKep= 1.39D-02 NBF= 23 11 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 23 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) 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) Keep R1 ints in memory in symmetry-blocked form, NReq=1061666. 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) = -343.145067717 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 15 -0.000208007 0.000000003 0.000000000 2 1 0.000069334 -0.000122370 -0.000000539 3 1 0.000069337 0.000060717 0.000106244 4 1 0.000069337 0.000061650 -0.000105705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208007 RMS 0.000092472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140421 RMS 0.000092379 Search for a local minimum. Step number 4 out of a maximum of 20 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 2 3 4 DE= -1.94D-05 DEPred=-1.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.2552D+00 4.8714D-02 Trust test= 1.01D+00 RLast= 1.62D-02 DXMaxT set to 7.46D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.24586 R2 -0.01052 0.24586 R3 -0.01052 -0.01052 0.24586 A1 0.01684 0.01684 0.01684 0.13389 A2 0.01037 0.01037 0.01037 -0.01693 0.15914 A3 0.01037 0.01037 0.01037 -0.01693 -0.00086 D1 0.00681 0.00681 0.00681 -0.00376 -0.01245 A3 D1 A3 0.15914 D1 -0.01245 0.02328 ITU= 1 1 1 0 Eigenvalues --- 0.07984 0.15564 0.16000 0.23317 0.25638 Eigenvalues --- 0.25638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.25205017D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06274 -0.06274 Iteration 1 RMS(Cart)= 0.00035322 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 ClnCor: largest displacement from symmetrization is 1.63D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69000 0.00014 0.00037 0.00026 0.00063 2.69062 R2 2.69000 0.00014 0.00037 0.00026 0.00063 2.69062 R3 2.69000 0.00014 0.00037 0.00026 0.00063 2.69062 A1 1.63084 0.00001 -0.00039 0.00037 -0.00002 1.63082 A2 1.63084 0.00002 -0.00039 0.00037 -0.00002 1.63082 A3 1.63084 0.00002 -0.00039 0.00037 -0.00002 1.63082 D1 -1.63468 -0.00001 0.00044 -0.00041 0.00002 -1.63465 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.316361D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4235 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4235 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 93.4401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 93.4401 -DE/DX = 0.0 ! ! A3 A(3,1,4) 93.4401 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -93.66 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -1.067171 0.229361 0.000000 2 1 0 -0.296227 -0.967271 -0.005268 3 1 0 -0.296205 0.823100 1.038940 4 1 0 -0.296205 0.832225 -1.033672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 H 1.423485 0.000000 3 H 1.423485 2.072631 0.000000 4 H 1.423485 2.072631 2.072631 0.000000 Stoichiometry H3P Framework group C3V[C3(P),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.128493 2 1 0 0.000000 1.196634 -0.642465 3 1 0 -1.036316 -0.598317 -0.642465 4 1 0 1.036316 -0.598317 -0.642465 --------------------------------------------------------------------- Rotational constants (GHZ): 132.9255059 132.9255059 116.7314870 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -77.08208 -6.55595 -4.71778 -4.71778 -4.71349 Alpha occ. eigenvalues -- -0.64723 -0.38650 -0.38650 -0.27508 Alpha virt. eigenvalues -- 0.03268 0.03268 0.11624 0.28023 0.28023 Alpha virt. eigenvalues -- 0.29969 0.38088 0.63511 0.63511 0.66525 Alpha virt. eigenvalues -- 0.67590 0.67590 0.93518 1.13514 1.13514 Alpha virt. eigenvalues -- 1.96382 2.01529 2.01529 2.16493 2.16493 Alpha virt. eigenvalues -- 2.21994 2.62093 2.77280 2.77280 3.57949 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.984337 0.335329 0.335329 0.335329 2 H 0.335329 0.712737 -0.022420 -0.022420 3 H 0.335329 -0.022420 0.712737 -0.022420 4 H 0.335329 -0.022420 -0.022420 0.712737 Mulliken charges: 1 1 P 0.009677 2 H -0.003226 3 H -0.003226 4 H -0.003226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.000000 Electronic spatial extent (au): = 54.9068 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9605 Tot= 0.9605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5654 YY= -14.5654 ZZ= -16.9499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7948 YY= 0.7948 ZZ= -1.5897 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0715 ZZZ= -2.0142 XYY= 0.0000 XXY= 0.0715 XXZ= -0.3432 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3432 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9491 YYYY= -29.9491 ZZZZ= -34.5236 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3989 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.9830 XXZZ= -10.4254 YYZZ= -10.4254 XXYZ= 0.3989 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.749459088635D+01 E-N=-8.502539466079D+02 KE= 3.419041088864D+02 Symmetry A' KE= 3.103743913201D+02 Symmetry A" KE= 3.152971756631D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|H3P1|NPA11|12- Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_PH3_Opt||0,1 |P,-1.0671709974,0.2293606398,0.|H,-0.2962268189,-0.9672711742,-0.0052 679838|H,-0.2962052978,0.8231004381,1.0389395162|H,-0.2962051881,0.832 2248537,-1.0336715324||Version=EM64W-G09RevD.01|State=1-A1|HF=-343.145 0677|RMSD=9.285e-010|RMSF=9.247e-005|Dipole=0.3778959,-0.0000045,0.|Qu adrupole=-1.1818794,0.5909397,0.5909397,0.0000213,0.,0.|PG=C03V [C3(P1 ),3SGV(H1)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Oct 12 23:06:10 2013.