Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1748. 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 23-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------ H2 optimised ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.3195 -0.5418 0. H -2.9195 -0.5418 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6 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 1 0 -1.319505 -0.541796 0.000000 2 1 0 -2.919505 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.800000 2 1 0 0.000000 0.000000 -0.800000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3307357554 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 3.15D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.04710316719 A.U. after 5 cycles NFock= 5 Conv=0.61D-09 -V/T= 2.2903 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGU) (SGG) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.32071 Alpha virt. eigenvalues -- -0.10250 0.77560 0.81087 1.79024 1.97221 Alpha virt. eigenvalues -- 1.97221 2.04237 2.04237 2.35535 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.32071 -0.10250 0.77560 0.81087 1.79024 1 1 H 1S 0.26361 0.28059 -0.90352 0.92456 -0.01142 2 2S 0.40588 0.68530 1.08058 -0.69620 0.06698 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00788 0.01171 0.01879 -0.01374 0.69055 6 2 H 1S 0.26361 -0.28059 0.90352 0.92456 -0.01142 7 2S 0.40588 -0.68530 -1.08058 -0.69620 0.06698 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00788 0.01171 0.01879 0.01374 -0.69055 6 7 8 9 10 (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.97221 1.97221 2.04237 2.04237 2.35535 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.10232 2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659 3 3PX 0.00000 0.70480 0.70943 0.00000 0.00000 4 3PY 0.70480 0.00000 0.00000 0.70943 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.74301 6 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.10232 7 2S 0.00000 0.00000 0.00000 0.00000 0.28659 8 3PX 0.00000 0.70480 -0.70943 0.00000 0.00000 9 3PY 0.70480 0.00000 0.00000 -0.70943 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.74301 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.13898 2 2S 0.21399 0.32948 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00416 -0.00640 0.00000 0.00000 0.00012 6 2 H 1S 0.13898 0.21399 0.00000 0.00000 -0.00416 7 2S 0.21399 0.32948 0.00000 0.00000 -0.00640 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00416 0.00640 0.00000 0.00000 -0.00012 6 7 8 9 10 6 2 H 1S 0.13898 7 2S 0.21399 0.32948 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00416 0.00640 0.00000 0.00000 0.00012 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.13898 2 2S 0.14087 0.32948 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 6 2 H 1S 0.00525 0.04243 0.00000 0.00000 0.00019 7 2S 0.04243 0.15764 0.00000 0.00000 0.00078 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00019 0.00078 0.00000 0.00000 0.00001 6 7 8 9 10 6 2 H 1S 0.13898 7 2S 0.14087 0.32948 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 Gross orbital populations: 1 1 1 H 1S 0.32771 2 2S 0.67119 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00110 6 2 H 1S 0.32771 7 2S 0.67119 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00110 Condensed to atoms (all electrons): 1 2 1 H 0.750313 0.249687 2 H 0.249687 0.750313 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 9.5817 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7176 YY= -2.7176 ZZ= -1.3044 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4711 YY= -0.4711 ZZ= 0.9422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2.9712 YYYY= -2.9712 ZZZZ= -9.4492 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.9904 XXZZ= -2.2423 YYZZ= -2.2423 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.307357553687D-01 E-N=-2.597289495832D+00 KE= 8.115070050724D-01 Symmetry AG KE= 8.115070050724D-01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.398067645943D-35 Symmetry B3G KE= 1.398067645943D-35 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-2.267613994226D-33 Symmetry B2U KE= 9.579127574509D-36 Symmetry B3U KE= 9.579127574509D-36 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.320706 0.405754 2 (SGU)--V -0.102495 0.587355 3 (SGU)--V 0.775595 1.826748 4 (SGG)--V 0.810866 1.897214 5 (SGG)--V 1.790239 2.527429 6 (PIU)--V 1.972205 2.714000 7 (PIU)--V 1.972205 2.714000 8 (PIG)--V 2.042374 2.786474 9 (PIG)--V 2.042374 2.786474 10 (SGU)--V 2.355353 3.119771 Total kinetic energy from orbitals= 8.115070050724D-01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2 optimised Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99987 -0.21046 2 H 1 S Ryd( 2S) 0.00000 0.79324 3 H 1 px Ryd( 2p) 0.00000 2.00729 4 H 1 py Ryd( 2p) 0.00000 2.00729 5 H 1 pz Ryd( 2p) 0.00013 2.07165 6 H 2 S Val( 1S) 0.99987 -0.21046 7 H 2 S Ryd( 2S) 0.00000 0.79324 8 H 2 px Ryd( 2p) 0.00000 2.00729 9 H 2 py Ryd( 2p) 0.00000 2.00729 10 H 2 pz Ryd( 2p) 0.00013 2.07165 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99987 0.00013 1.00000 H 2 0.00000 0.00000 0.99987 0.00013 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99974 0.00026 2.00000 Natural Population -------------------------------------------------------- Valence 1.99974 ( 99.9870% of 2) Natural Minimal Basis 1.99974 ( 99.9870% of 2) Natural Rydberg Basis 0.00026 ( 0.0130% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.00) H 2 1S( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0000 0.0000 0.0000 -0.0114 ( 50.00%) 0.7071* H 2 s( 99.99%)p 0.00( 0.01%) 0.9999 0.0000 0.0000 0.0000 0.0114 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.01%)p99.99( 99.99%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.01%)p99.99( 99.99%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.99%)p 0.00( 0.01%) ( 50.00%) -0.7071* H 2 s( 99.99%)p 0.00( 0.01%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD ( 1) H 1 - H 2 2.00000 -0.32071 2. RY*( 1) H 1 0.00000 0.79324 3. RY*( 2) H 1 0.00000 2.00729 4. RY*( 3) H 1 0.00000 2.00729 5. RY*( 4) H 1 0.00000 2.07121 6. RY*( 1) H 2 0.00000 0.79324 7. RY*( 2) H 2 0.00000 2.00729 8. RY*( 3) H 2 0.00000 2.00729 9. RY*( 4) H 2 0.00000 2.07121 10. BD*( 1) H 1 - H 2 0.00000 -0.09933 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 0.00000 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 1 -0.079452216 0.000000000 0.000000000 2 1 0.079452216 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.079452216 RMS 0.045871758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079452216 RMS 0.079452216 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 R1 0.04970 ITU= 0 Eigenvalues --- 0.04970 RFO step: Lambda=-5.83968320D-02 EMin= 4.97024340D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02356 -0.07945 0.00000 -0.30000 -0.30000 2.72356 Item Value Threshold Converged? Maximum Force 0.079452 0.000450 NO RMS Force 0.079452 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-2.159906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.398881 -0.541796 0.000000 2 1 0 -2.840128 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.720623 2 1 0 0.000000 0.000000 -0.720623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 482.8200691 482.8200691 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.3671662583 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 2.91D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 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=883589. 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) = -1.07233864493 A.U. after 5 cycles NFock= 5 Conv=0.28D-09 -V/T= 2.2923 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 1 -0.088621818 0.000000000 0.000000000 2 1 0.088621818 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.088621818 RMS 0.051165831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.088621818 RMS 0.088621818 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= -2.52D-02 DEPred=-2.16D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.17D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.03057 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.03057 RFO step: Lambda=-1.05212568D-01 EMin=-3.05653395D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72356 -0.08862 0.00000 -0.50454 -0.50454 2.21902 Item Value Threshold Converged? Maximum Force 0.088622 0.000450 NO RMS Force 0.088622 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-4.860339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.532376 -0.541796 0.000000 2 1 0 -2.706633 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.587128 2 1 0 0.000000 0.000000 -0.587128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 727.3372026 727.3372026 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.4506485808 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 2.41D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 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=883589. 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) = -1.11986063742 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.2552 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 1 -0.097336498 0.000000000 0.000000000 2 1 0.097336498 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.097336498 RMS 0.056197253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.097336498 RMS 0.097336498 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.75D-02 DEPred=-4.86D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.78D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.01727 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01727 RFO step: Lambda=-1.06355179D-01 EMin=-1.72725989D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.78D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21902 -0.09734 0.00000 -0.84853 -0.84853 1.37050 Item Value Threshold Converged? Maximum Force 0.097336 0.000450 NO RMS Force 0.097336 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-8.881089D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.756887 -0.541796 0.000000 2 1 0 -2.482122 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.362618 2 1 0 0.000000 0.000000 -0.362618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1906.7965260 1906.7965260 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7296629300 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.30D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 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=883589. 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) = -1.17832194334 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -V/T= 2.0166 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 1 0.013355185 0.000000000 0.000000000 2 1 -0.013355185 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013355185 RMS 0.007710619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013355185 RMS 0.013355185 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.85D-02 DEPred=-8.88D-02 R= 6.58D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 6.58D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.13045 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.13045 RFO step: Lambda= 0.00000000D+00 EMin= 1.30451399D-01 Quartic linear search produced a step of -0.04312. Iteration 1 RMS(Cart)= 0.02586964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.37050 0.01336 0.03659 0.00000 0.03659 1.40708 Item Value Threshold Converged? Maximum Force 0.013355 0.000450 NO RMS Force 0.013355 0.000300 NO Maximum Displacement 0.018293 0.001800 NO RMS Displacement 0.025870 0.001200 NO Predicted change in Energy=-4.012989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.747207 -0.541796 0.000000 2 1 0 -2.491802 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.372298 2 1 0 0.000000 0.000000 -0.372298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1808.9292338 1808.9292338 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7106911306 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17853716145 A.U. after 4 cycles NFock= 4 Conv=0.51D-09 -V/T= 2.0328 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 1 -0.001287396 0.000000000 0.000000000 2 1 0.001287396 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287396 RMS 0.000743278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001287396 RMS 0.001287396 Search for a local minimum. Step number 5 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 4 5 DE= -2.15D-04 DEPred=-4.01D-04 R= 5.36D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 2.4000D+00 1.0976D-01 Trust test= 5.36D-01 RLast= 3.66D-02 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.40023 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.40023 RFO step: Lambda= 0.00000000D+00 EMin= 4.00232426D-01 Quartic linear search produced a step of -0.09311. Iteration 1 RMS(Cart)= 0.00240873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40708 -0.00129 -0.00341 0.00000 -0.00341 1.40367 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.001703 0.001800 YES RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-2.063320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.748108 -0.541796 0.000000 2 1 0 -2.490901 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371396 2 1 0 0.000000 0.000000 -0.371396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.7197634 1817.7197634 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124158470 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17853935735 A.U. after 4 cycles NFock= 4 Conv=0.43D-11 -V/T= 2.0314 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 1 0.000000618 0.000000000 0.000000000 2 1 -0.000000618 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000618 RMS 0.000000357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000618 RMS 0.000000618 Search for a local minimum. Step number 6 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 5 6 DE= -2.20D-06 DEPred=-2.06D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-03 DXNew= 2.4000D+00 1.0219D-02 Trust test= 1.06D+00 RLast= 3.41D-03 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.37811 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.37811 RFO step: Lambda= 0.00000000D+00 EMin= 3.78109274D-01 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40367 0.00000 0.00000 0.00000 0.00000 1.40368 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.052518D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.748108 -0.541796 0.000000 2 1 0 -2.490901 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371396 2 1 0 0.000000 0.000000 -0.371396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.7197634 1817.7197634 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43158 Alpha virt. eigenvalues -- 0.10097 0.57700 1.03609 1.67471 1.67471 Alpha virt. eigenvalues -- 2.37888 2.61567 2.61567 4.15286 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43158 0.10097 0.57700 1.03609 1.67471 1 1 H 1S 0.32475 0.17234 0.74182 -0.90218 0.00000 2 2S 0.27048 1.63357 -0.67787 1.48128 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61122 5 3PZ -0.01536 0.01056 -0.04073 -0.24977 0.00000 6 2 H 1S 0.32475 -0.17234 0.74182 0.90218 0.00000 7 2S 0.27048 -1.63357 -0.67787 -1.48128 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61122 10 3PZ 0.01536 0.01056 0.04073 -0.24977 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67471 2.37888 2.61567 2.61567 4.15286 1 1 H 1S 0.00000 0.38957 0.00000 0.00000 -1.41476 2 2S 0.00000 -0.19261 0.00000 0.00000 -0.18976 3 3PX 0.61122 0.00000 0.86930 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.86930 0.00000 5 3PZ 0.00000 0.64659 0.00000 0.00000 1.57584 6 2 H 1S 0.00000 0.38957 0.00000 0.00000 1.41476 7 2S 0.00000 -0.19261 0.00000 0.00000 0.18976 8 3PX 0.61122 0.00000 -0.86930 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 -0.86930 0.00000 10 3PZ 0.00000 -0.64659 0.00000 0.00000 1.57584 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21092 2 2S 0.17568 0.14632 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21092 0.17568 0.00000 0.00000 -0.00998 7 2S 0.17568 0.14632 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21092 7 2S 0.17568 0.14632 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21092 2 2S 0.11565 0.14632 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09551 0.08926 0.00000 0.00000 0.00468 7 2S 0.08926 0.12483 0.00000 0.00000 0.00129 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21092 7 2S 0.11565 0.14632 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51601 2 2S 0.47735 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51601 7 2S 0.47735 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589017 0.410983 2 H 0.410983 0.589017 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0291 YY= -2.0291 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1738 YY= -0.1738 ZZ= 0.3477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8759 YYYY= -1.8759 ZZZZ= -2.7679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124158470401D-01 E-N=-3.645451887479D+00 KE= 1.142713559830D+00 Symmetry AG KE= 1.142713559830D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.251262813695D-34 Symmetry B3G KE= 2.251262813695D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 9.377822753247D-33 Symmetry B2U KE= 6.480162519717D-35 Symmetry B3U KE= 6.480162519717D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431577 0.571357 2 (SGU)--V 0.100967 0.493361 3 (SGG)--V 0.577004 1.407577 4 (SGU)--V 1.036093 2.257789 5 (PIU)--V 1.674709 2.448639 6 (PIU)--V 1.674709 2.448639 7 (SGG)--V 2.378877 3.275104 8 (PIG)--V 2.615666 3.359581 9 (PIG)--V 2.615666 3.359581 10 (SGU)--V 4.152865 5.416554 Total kinetic energy from orbitals= 1.142713559830D+00 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2 optimised Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03361 2 H 1 S Ryd( 2S) 0.00000 0.71748 3 H 1 px Ryd( 2p) 0.00000 2.14519 4 H 1 py Ryd( 2p) 0.00000 2.14519 5 H 1 pz Ryd( 2p) 0.00056 3.22325 6 H 2 S Val( 1S) 0.99944 -0.03361 7 H 2 S Ryd( 2S) 0.00000 0.71748 8 H 2 px Ryd( 2p) 0.00000 2.14519 9 H 2 py Ryd( 2p) 0.00000 2.14519 10 H 2 pz Ryd( 2p) 0.00056 3.22325 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.00) H 2 1S( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD ( 1) H 1 - H 2 2.00000 -0.43158 2. RY*( 1) H 1 0.00000 0.71748 3. RY*( 2) H 1 0.00000 2.14519 4. RY*( 3) H 1 0.00000 2.14519 5. RY*( 4) H 1 0.00000 3.21667 6. RY*( 1) H 2 0.00000 0.71748 7. RY*( 2) H 2 0.00000 2.14519 8. RY*( 3) H 2 0.00000 2.14519 9. RY*( 4) H 2 0.00000 3.21667 10. BD*( 1) H 1 - H 2 0.00000 0.37750 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|H2|YG1417|23-Mar -2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine pop=(full,nbo)||H2 optimised||0,1|H,-1.7481083375,-0.54179566 ,0.|H,-2.4909009225,-0.54179566,0.||Version=EM64W-G09RevD.01|State=1-S GG|HF=-1.1785394|RMSD=4.281e-012|RMSF=3.569e-007|Dipole=0.,0.,0.|Quadr upole=0.2584694,-0.1292347,-0.1292347,0.,0.,0.|PG=D*H [C*(H1.H1)]||@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 0 hours 2 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 11:52:20 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.chk" ------------ H2 optimised ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.7481083375,-0.54179566,0. H,0,-2.4909009225,-0.54179566,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.748108 -0.541796 0.000000 2 1 0 -2.490901 -0.541796 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371396 2 1 0 0.000000 0.000000 -0.371396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.7197634 1817.7197634 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124158470 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yg1417\Desktop\1st year computational lab\H2optimised.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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -1.17853935735 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0314 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.62D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.65D-02 2.14D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 8.46D-18 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 2.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43158 Alpha virt. eigenvalues -- 0.10097 0.57700 1.03609 1.67471 1.67471 Alpha virt. eigenvalues -- 2.37888 2.61567 2.61567 4.15286 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--V (SGG)--V (SGU)--V (PIU)--V Eigenvalues -- -0.43158 0.10097 0.57700 1.03609 1.67471 1 1 H 1S 0.32475 0.17234 0.74182 -0.90218 0.00000 2 2S 0.27048 1.63357 -0.67787 1.48128 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.61122 5 3PZ -0.01536 0.01056 -0.04073 -0.24977 0.00000 6 2 H 1S 0.32475 -0.17234 0.74182 0.90218 0.00000 7 2S 0.27048 -1.63357 -0.67787 -1.48128 0.00000 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.61122 10 3PZ 0.01536 0.01056 0.04073 -0.24977 0.00000 6 7 8 9 10 (PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 1.67471 2.37888 2.61567 2.61567 4.15286 1 1 H 1S 0.00000 0.38957 0.00000 0.00000 -1.41476 2 2S 0.00000 -0.19261 0.00000 0.00000 -0.18976 3 3PX 0.61122 0.00000 0.00000 0.86930 0.00000 4 3PY 0.00000 0.00000 0.86930 0.00000 0.00000 5 3PZ 0.00000 0.64659 0.00000 0.00000 1.57584 6 2 H 1S 0.00000 0.38957 0.00000 0.00000 1.41476 7 2S 0.00000 -0.19261 0.00000 0.00000 0.18976 8 3PX 0.61122 0.00000 0.00000 -0.86930 0.00000 9 3PY 0.00000 0.00000 -0.86930 0.00000 0.00000 10 3PZ 0.00000 -0.64659 0.00000 0.00000 1.57584 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21092 2 2S 0.17568 0.14632 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00998 -0.00831 0.00000 0.00000 0.00047 6 2 H 1S 0.21092 0.17568 0.00000 0.00000 -0.00998 7 2S 0.17568 0.14632 0.00000 0.00000 -0.00831 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 -0.00047 6 7 8 9 10 6 2 H 1S 0.21092 7 2S 0.17568 0.14632 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00998 0.00831 0.00000 0.00000 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21092 2 2S 0.11565 0.14632 3 3PX 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 6 2 H 1S 0.09551 0.08926 0.00000 0.00000 0.00468 7 2S 0.08926 0.12483 0.00000 0.00000 0.00129 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00468 0.00129 0.00000 0.00000 0.00019 6 7 8 9 10 6 2 H 1S 0.21092 7 2S 0.11565 0.14632 8 3PX 0.00000 0.00000 0.00000 9 3PY 0.00000 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 H 1S 0.51601 2 2S 0.47735 3 3PX 0.00000 4 3PY 0.00000 5 3PZ 0.00663 6 2 H 1S 0.51601 7 2S 0.47735 8 3PX 0.00000 9 3PY 0.00000 10 3PZ 0.00663 Condensed to atoms (all electrons): 1 2 1 H 0.589017 0.410983 2 H 0.410983 0.589017 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1232 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0291 YY= -2.0291 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1738 YY= -0.1738 ZZ= 0.3477 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1.8759 YYYY= -1.8759 ZZZZ= -2.7679 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124158470401D-01 E-N=-3.645451887479D+00 KE= 1.142713559830D+00 Symmetry AG KE= 1.142713559830D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.251262813695D-34 Symmetry B3G KE= 2.251262813695D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 5.807753943728D-33 Symmetry B2U KE= 6.480162519717D-35 Symmetry B3U KE= 6.480162519717D-35 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -0.431577 0.571357 2 (SGU)--V 0.100967 0.493361 3 (SGG)--V 0.577004 1.407577 4 (SGU)--V 1.036093 2.257789 5 (PIU)--V 1.674709 2.448639 6 (PIU)--V 1.674709 2.448639 7 (SGG)--V 2.378877 3.275104 8 (PIG)--V 2.615666 3.359581 9 (PIG)--V 2.615666 3.359581 10 (SGU)--V 4.152865 5.416554 Total kinetic energy from orbitals= 1.142713559830D+00 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.365 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.764 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: H2 optimised Storage needed: 370 in NPA, 439 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.99944 -0.03361 2 H 1 S Ryd( 2S) 0.00000 0.71748 3 H 1 px Ryd( 2p) 0.00000 2.14519 4 H 1 py Ryd( 2p) 0.00000 2.14519 5 H 1 pz Ryd( 2p) 0.00056 3.22325 6 H 2 S Val( 1S) 0.99944 -0.03361 7 H 2 S Ryd( 2S) 0.00000 0.71748 8 H 2 px Ryd( 2p) 0.00000 2.14519 9 H 2 py Ryd( 2p) 0.00000 2.14519 10 H 2 pz Ryd( 2p) 0.00056 3.22325 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.00000 0.00000 0.99944 0.00056 1.00000 H 2 0.00000 0.00000 0.99944 0.00056 1.00000 ======================================================================= * Total * 0.00000 0.00000 1.99888 0.00112 2.00000 Natural Population -------------------------------------------------------- Valence 1.99888 ( 99.9438% of 2) Natural Minimal Basis 1.99888 ( 99.9438% of 2) Natural Rydberg Basis 0.00112 ( 0.0562% of 2) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.00) H 2 1S( 1.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 2.00000 0.00000 0 1 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Valence Lewis 2.00000 (100.000% of 2) ================== ============================ Total Lewis 2.00000 (100.000% of 2) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 2) Rydberg non-Lewis 0.00000 ( 0.000% of 2) ================== ============================ Total non-Lewis 0.00000 ( 0.000% of 2) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 -0.0237 ( 50.00%) 0.7071* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0000 0.0000 0.0000 0.0237 2. (0.00000) RY*( 1) H 1 s(100.00%) 3. (0.00000) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 4. (0.00000) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 5. (0.00000) RY*( 4) H 1 s( 0.06%)p99.99( 99.94%) 6. (0.00000) RY*( 1) H 2 s(100.00%) 7. (0.00000) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) H 2 s( 0.06%)p99.99( 99.94%) 10. (0.00000) BD*( 1) H 1 - H 2 ( 50.00%) 0.7071* H 1 s( 99.94%)p 0.00( 0.06%) ( 50.00%) -0.7071* H 2 s( 99.94%)p 0.00( 0.06%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2) 1. BD ( 1) H 1 - H 2 2.00000 -0.43158 2. RY*( 1) H 1 0.00000 0.71748 3. RY*( 2) H 1 0.00000 2.14519 4. RY*( 3) H 1 0.00000 2.14519 5. RY*( 4) H 1 0.00000 3.21667 6. RY*( 1) H 2 0.00000 0.71748 7. RY*( 2) H 2 0.00000 2.14519 8. RY*( 3) H 2 0.00000 2.14519 9. RY*( 4) H 2 0.00000 3.21667 10. BD*( 1) H 1 - H 2 0.00000 0.37750 ------------------------------- Total Lewis 2.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 2.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8036 -4.8036 0.0001 0.0001 0.0001 4465.6888 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 4465.6888 Red. masses -- 1.0078 Frc consts -- 11.8417 IR Inten -- 0.0000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 0.99286 0.99286 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.23669 Rotational constant (GHZ): 1817.719763 Zero-point vibrational energy 26710.8 (Joules/Mol) 6.38402 (Kcal/Mol) Vibrational temperatures: 6425.12 (Kelvin) Zero-point correction= 0.010174 (Hartree/Particle) Thermal correction to Energy= 0.012534 Thermal correction to Enthalpy= 0.013478 Thermal correction to Gibbs Free Energy= -0.001314 Sum of electronic and zero-point Energies= -1.168366 Sum of electronic and thermal Energies= -1.166005 Sum of electronic and thermal Enthalpies= -1.165061 Sum of electronic and thermal Free Energies= -1.179853 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.865 4.968 31.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.052 Vibrational 6.384 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.402039D+01 0.604268 1.391379 Total V=0 0.192213D+06 5.283784 12.166361 Vib (Bot) 0.209163D-04 -4.679516 -10.774983 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170886D+01 0.232706 0.535825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000618 0.000000000 0.000000000 2 1 -0.000000618 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000618 RMS 0.000000357 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000618 RMS 0.000000618 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.38030 ITU= 0 Eigenvalues --- 0.38030 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-23 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40367 0.00000 0.00000 0.00000 0.00000 1.40368 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-5.023612D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|H2|YG1417|23-Mar -2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||H2 optimised||0,1|H,-1.7481083375,-0.54179566,0.|H,-2.49090 09225,-0.54179566,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.17853 94|RMSD=0.000e+000|RMSF=3.569e-007|ZeroPoint=0.0101736|Thermal=0.01253 41|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.|Polar=6.3650514,0.,0.581925,0.,0.,0.581925|PG=D*H [C*(H 1.H1)]|NImag=0||0.38029753,0.,-0.00000044,0.,0.,-0.00000044,-0.3802975 3,0.,0.,0.38029753,0.,0.00000044,0.,0.,-0.00000044,0.,0.,0.00000044,0. ,0.,-0.00000044||-0.00000062,0.,0.,0.00000062,0.,0.|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 11:53:02 2018.