Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3732. 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 11-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3 )4\acc_methylamine_OPT_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- methylamine ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39319 0.75851 0. H -1.7883 1.80344 0. H -1.78852 0.23617 -0.90492 H -1.78858 0.23613 0.90486 H 0.50256 -0.28617 0.00006 H 0.5021 1.28114 0.90492 N 0.10706 0.75851 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1171 estimate D2E/DX2 ! ! R2 R(1,3) 1.1171 estimate D2E/DX2 ! ! R3 R(1,4) 1.1171 estimate D2E/DX2 ! ! R4 R(1,7) 1.5002 estimate D2E/DX2 ! ! R5 R(5,7) 1.117 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! A1 A(2,1,3) 108.191 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1922 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.7128 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.193 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.7248 estimate D2E/DX2 ! ! A6 A(4,1,7) 110.7282 estimate D2E/DX2 ! ! A7 A(1,7,5) 110.7359 estimate D2E/DX2 ! ! A8 A(1,7,6) 110.7081 estimate D2E/DX2 ! ! A9 A(5,7,6) 108.1957 estimate D2E/DX2 ! ! D1 D(2,1,7,5) 179.9967 estimate D2E/DX2 ! ! D2 D(2,1,7,6) 59.992 estimate D2E/DX2 ! ! D3 D(3,1,7,5) -60.0088 estimate D2E/DX2 ! ! D4 D(3,1,7,6) 179.9866 estimate D2E/DX2 ! ! D5 D(4,1,7,5) 59.9984 estimate D2E/DX2 ! ! D6 D(4,1,7,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393189 0.758514 0.000000 2 1 0 -1.788303 1.803445 0.000000 3 1 0 -1.788525 0.236172 -0.904922 4 1 0 -1.788584 0.236127 0.904863 5 1 0 0.502561 -0.286165 0.000060 6 1 0 0.502101 1.281138 0.904921 7 7 0 0.107061 0.758514 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117137 0.000000 3 H 1.117146 1.809759 0.000000 4 H 1.117140 1.809769 1.809785 0.000000 5 H 2.164537 3.100730 2.518115 2.518095 0.000000 6 H 2.164288 2.517466 3.100718 2.517794 1.809755 7 N 1.500250 2.164321 2.164479 2.164517 1.117038 6 7 6 H 0.000000 7 N 1.117173 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730282 -0.000022 0.016704 2 1 0 -1.176726 0.904859 -0.462749 3 1 0 -1.176966 -0.904901 -0.462549 4 1 0 -1.016802 0.000146 1.096476 5 1 0 1.208931 -0.904684 0.342686 6 1 0 1.208485 0.905071 0.342488 7 7 0 0.762110 -0.000052 -0.136654 --------------------------------------------------------------------- Rotational constants (GHZ): 93.7419384 21.5941060 20.5321040 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3924539257 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 9.85D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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. Keep R1 ints in memory in canonical form, NReq=2090747. 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) = -95.8474307592 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32524 -10.20847 -0.83816 -0.64118 -0.45946 Alpha occ. eigenvalues -- -0.41874 -0.39355 -0.35874 -0.22140 Alpha virt. eigenvalues -- 0.06280 0.12656 0.12801 0.17227 0.17650 Alpha virt. eigenvalues -- 0.21881 0.53936 0.55434 0.58188 0.71003 Alpha virt. eigenvalues -- 0.75830 0.77021 0.81014 0.83011 0.86900 Alpha virt. eigenvalues -- 0.90718 0.90840 1.03240 1.32153 1.37903 Alpha virt. eigenvalues -- 1.38529 1.70177 1.75220 1.88358 1.96616 Alpha virt. eigenvalues -- 2.01960 2.03959 2.03965 2.08297 2.19566 Alpha virt. eigenvalues -- 2.31697 2.34536 2.44641 2.55497 2.61403 Alpha virt. eigenvalues -- 2.69199 2.74461 2.82160 2.83101 3.07693 Alpha virt. eigenvalues -- 3.16750 3.30107 3.39925 3.45849 3.89774 Alpha virt. eigenvalues -- 4.43224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793342 0.387670 0.387660 0.376972 -0.036337 -0.036353 2 H 0.387670 0.600946 -0.027912 -0.041702 0.004862 -0.002911 3 H 0.387660 -0.027912 0.600944 -0.041702 -0.002903 0.004863 4 H 0.376972 -0.041702 -0.041702 0.676906 -0.004953 -0.004954 5 H -0.036337 0.004862 -0.002903 -0.004953 0.526977 -0.028555 6 H -0.036353 -0.002911 0.004863 -0.004954 -0.028555 0.527056 7 N 0.294414 -0.034416 -0.034405 -0.046433 0.314824 0.314815 7 1 C 0.294414 2 H -0.034416 3 H -0.034405 4 H -0.046433 5 H 0.314824 6 H 0.314815 7 N 6.788741 Mulliken charges: 1 1 C -0.167368 2 H 0.113463 3 H 0.113456 4 H 0.085866 5 H 0.226084 6 H 0.226039 7 N -0.597540 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.145417 7 N -0.145417 Electronic spatial extent (au): = 99.5270 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2534 Y= 0.0003 Z= 1.3649 Tot= 1.3882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5606 YY= -12.3724 ZZ= -15.4052 XY= -0.0001 XZ= 2.1228 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2188 YY= 1.4070 ZZ= -1.6258 XY= -0.0001 XZ= 2.1228 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8975 YYY= 0.0009 ZZZ= 1.3833 XYY= 2.1534 XXY= -0.0014 XXZ= 1.8614 XZZ= -0.5380 YZZ= 0.0001 YYZ= 0.3728 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.0230 YYYY= -24.8860 ZZZZ= -24.4322 XXXY= -0.0021 XXXZ= 3.9244 YYYX= 0.0005 YYYZ= 0.0000 ZZZX= 1.3080 ZZZY= -0.0003 XXYY= -14.4210 XXZZ= -18.0514 YYZZ= -8.2600 XXYZ= -0.0007 YYXZ= 2.0083 ZZXY= -0.0005 N-N= 4.039245392573D+01 E-N=-3.030690782912D+02 KE= 9.452371351420D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009624104 -0.006640962 0.011483678 2 1 0.008073536 -0.012716311 -0.000900490 3 1 0.008087036 0.007134721 0.010563448 4 1 -0.004254622 0.005713525 -0.009900513 5 1 -0.023833298 0.058172456 0.006750957 6 1 -0.023790940 -0.034977732 -0.047061815 7 7 0.026094185 -0.016685697 0.029064734 ------------------------------------------------------------------- Cartesian Forces: Max 0.058172456 RMS 0.022550403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062896065 RMS 0.021118900 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00366 0.03730 0.07062 0.07064 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31852 Eigenvalues --- 0.31855 0.31856 0.31856 0.31866 0.32351 RFO step: Lambda=-2.94601181D-02 EMin= 3.65664992D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.07956803 RMS(Int)= 0.00289368 Iteration 2 RMS(Cart)= 0.00157608 RMS(Int)= 0.00139918 Iteration 3 RMS(Cart)= 0.00001410 RMS(Int)= 0.00139914 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00139914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.01475 0.00000 -0.04237 -0.04237 2.06872 R2 2.11110 -0.01475 0.00000 -0.04238 -0.04238 2.06872 R3 2.11109 -0.00919 0.00000 -0.02638 -0.02638 2.08471 R4 2.83506 -0.02153 0.00000 -0.06097 -0.06097 2.77409 R5 2.11090 -0.06284 0.00000 -0.18045 -0.18045 1.93044 R6 2.11115 -0.06290 0.00000 -0.18068 -0.18068 1.93047 A1 1.88829 0.00235 0.00000 -0.00350 -0.00515 1.88313 A2 1.88831 -0.00218 0.00000 -0.00355 -0.00328 1.88503 A3 1.93230 -0.00636 0.00000 -0.03770 -0.03831 1.89400 A4 1.88832 -0.00218 0.00000 -0.00356 -0.00329 1.88503 A5 1.93251 -0.00638 0.00000 -0.03782 -0.03842 1.89409 A6 1.93257 0.01466 0.00000 0.08567 0.08596 2.01853 A7 1.93271 -0.00447 0.00000 -0.04444 -0.04629 1.88642 A8 1.93222 -0.00440 0.00000 -0.04406 -0.04591 1.88631 A9 1.88837 -0.00172 0.00000 -0.04897 -0.05330 1.83507 D1 3.14154 -0.00129 0.00000 -0.03275 -0.03231 3.10922 D2 1.04706 0.00669 0.00000 0.08665 0.08461 1.13167 D3 -1.04735 -0.00668 0.00000 -0.08662 -0.08457 -1.13192 D4 3.14136 0.00129 0.00000 0.03279 0.03234 -3.10948 D5 1.04717 -0.00399 0.00000 -0.05972 -0.05848 0.98869 D6 -1.04731 0.00398 0.00000 0.05968 0.05844 -0.98887 Item Value Threshold Converged? Maximum Force 0.062896 0.000450 NO RMS Force 0.021119 0.000300 NO Maximum Displacement 0.175839 0.001800 NO RMS Displacement 0.079993 0.001200 NO Predicted change in Energy=-1.632989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363543 0.743662 0.025773 2 1 0 -1.730727 1.774841 0.009888 3 1 0 -1.730756 0.241908 -0.875230 4 1 0 -1.804709 0.238073 0.901420 5 1 0 0.439777 -0.193115 0.026146 6 1 0 0.439609 1.212011 0.837282 7 7 0 0.103472 0.770365 -0.020358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094718 0.000000 3 H 1.094719 1.770118 0.000000 4 H 1.103179 1.778189 1.778192 0.000000 5 H 2.032121 2.929881 2.390175 2.447396 0.000000 6 H 2.032057 2.389920 2.929895 2.447373 1.622443 7 N 1.467984 2.091453 2.091522 2.184986 1.021546 6 7 6 H 0.000000 7 N 1.021561 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705932 -0.000007 0.017134 2 1 0 -1.106641 0.885110 -0.487253 3 1 0 -1.106758 -0.885008 -0.487366 4 1 0 -1.080573 -0.000046 1.054751 5 1 0 1.123959 -0.811188 0.367848 6 1 0 1.123861 0.811255 0.367804 7 7 0 0.754535 -0.000012 -0.131227 --------------------------------------------------------------------- Rotational constants (GHZ): 101.6507233 22.7594569 21.9307922 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8903177864 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 8.82D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)4\acc_methylamine_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.000082 0.011971 0.000010 Ang= -1.37 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2090747. 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) = -95.8634989964 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001604874 0.000980103 -0.001694674 2 1 -0.001654292 -0.000709507 -0.000419675 3 1 -0.001647814 0.000716699 0.000404161 4 1 -0.000352589 0.000221364 -0.000384399 5 1 0.001067741 0.002880786 -0.000652381 6 1 0.001072033 -0.000882434 -0.002832603 7 7 -0.000089954 -0.003207011 0.005579571 ------------------------------------------------------------------- Cartesian Forces: Max 0.005579571 RMS 0.001887030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003197617 RMS 0.001638737 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.61D-02 DEPred=-1.63D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 5.0454D-01 1.0126D+00 Trust test= 9.84D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.04763 0.06548 0.07485 0.15879 Eigenvalues --- 0.16000 0.16000 0.16000 0.16518 0.31399 Eigenvalues --- 0.31855 0.31856 0.31859 0.31883 0.33370 RFO step: Lambda=-3.75838542D-04 EMin= 3.65664992D-03 Quartic linear search produced a step of 0.00414. Iteration 1 RMS(Cart)= 0.01491229 RMS(Int)= 0.00029862 Iteration 2 RMS(Cart)= 0.00020915 RMS(Int)= 0.00022299 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06872 -0.00011 -0.00018 -0.00085 -0.00102 2.06769 R2 2.06872 -0.00011 -0.00018 -0.00085 -0.00103 2.06769 R3 2.08471 -0.00027 -0.00011 -0.00115 -0.00126 2.08344 R4 2.77409 0.00196 -0.00025 0.00535 0.00510 2.77918 R5 1.93044 -0.00240 -0.00075 -0.00972 -0.01046 1.91998 R6 1.93047 -0.00241 -0.00075 -0.00976 -0.01051 1.91996 A1 1.88313 -0.00202 -0.00002 -0.01318 -0.01327 1.86986 A2 1.88503 -0.00112 -0.00001 -0.00682 -0.00685 1.87818 A3 1.89400 0.00209 -0.00016 0.01261 0.01241 1.90640 A4 1.88503 -0.00111 -0.00001 -0.00683 -0.00686 1.87818 A5 1.89409 0.00208 -0.00016 0.01252 0.01232 1.90641 A6 2.01853 -0.00013 0.00036 0.00030 0.00065 2.01917 A7 1.88642 0.00318 -0.00019 0.02563 0.02509 1.91151 A8 1.88631 0.00320 -0.00019 0.02573 0.02520 1.91151 A9 1.83507 -0.00151 -0.00022 0.00454 0.00358 1.83865 D1 3.10922 0.00076 -0.00013 0.01641 0.01645 3.12568 D2 1.13167 -0.00065 0.00035 -0.01435 -0.01423 1.11744 D3 -1.13192 0.00065 -0.00035 0.01449 0.01437 -1.11755 D4 -3.10948 -0.00076 0.00013 -0.01626 -0.01631 -3.12579 D5 0.98869 0.00070 -0.00024 0.01541 0.01537 1.00406 D6 -0.98887 -0.00071 0.00024 -0.01535 -0.01531 -1.00418 Item Value Threshold Converged? Maximum Force 0.003198 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.032946 0.001800 NO RMS Displacement 0.014826 0.001200 NO Predicted change in Energy=-1.906134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366126 0.743684 0.025776 2 1 0 -1.740765 1.771536 0.006130 3 1 0 -1.740691 0.246781 -0.874228 4 1 0 -1.817496 0.240706 0.896872 5 1 0 0.457123 -0.188817 0.025273 6 1 0 0.457043 1.210571 0.833138 7 7 0 0.104035 0.763283 -0.008038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094176 0.000000 3 H 1.094175 1.760655 0.000000 4 H 1.102510 1.772780 1.772775 0.000000 5 H 2.047876 2.945177 2.414380 2.473473 0.000000 6 H 2.047868 2.414330 2.945170 2.473506 1.615838 7 N 1.470680 2.102394 2.102396 2.187288 1.016010 6 7 6 H 0.000000 7 N 1.016001 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708184 0.000000 0.017454 2 1 0 -1.119938 0.880365 -0.485175 3 1 0 -1.119950 -0.880291 -0.485295 4 1 0 -1.086163 -0.000073 1.053148 5 1 0 1.143767 -0.807926 0.351112 6 1 0 1.143761 0.807913 0.351130 7 7 0 0.755375 0.000002 -0.127092 --------------------------------------------------------------------- Rotational constants (GHZ): 103.1168517 22.5825556 21.7520060 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8563990263 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 8.98D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)4\acc_methylamine_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000012 -0.001336 -0.000001 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2090747. 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) = -95.8636572851 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003258987 -0.000098822 0.000171083 2 1 0.000105038 0.000321423 -0.000068332 3 1 0.000105069 -0.000101778 -0.000313275 4 1 -0.000128239 -0.000167413 0.000291190 5 1 0.000128805 -0.001400173 -0.000573460 6 1 0.000131241 0.001199468 0.000931884 7 7 -0.003600900 0.000247295 -0.000439090 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600900 RMS 0.001172677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003337193 RMS 0.000877598 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.58D-04 DEPred=-1.91D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 8.4853D-01 1.7797D-01 Trust test= 8.30D-01 RLast= 5.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.03920 0.06481 0.07359 0.15799 Eigenvalues --- 0.16000 0.16000 0.16085 0.16774 0.31737 Eigenvalues --- 0.31855 0.31857 0.31859 0.32550 0.43031 RFO step: Lambda=-3.85634259D-05 EMin= 3.65664897D-03 Quartic linear search produced a step of -0.12919. Iteration 1 RMS(Cart)= 0.00312189 RMS(Int)= 0.00002502 Iteration 2 RMS(Cart)= 0.00000656 RMS(Int)= 0.00002363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06769 0.00027 0.00013 0.00042 0.00055 2.06825 R2 2.06769 0.00027 0.00013 0.00042 0.00055 2.06825 R3 2.08344 0.00036 0.00016 0.00065 0.00081 2.08425 R4 2.77918 -0.00334 -0.00066 -0.00793 -0.00859 2.77059 R5 1.91998 0.00134 0.00135 0.00102 0.00237 1.92235 R6 1.91996 0.00135 0.00136 0.00103 0.00239 1.92235 A1 1.86986 0.00015 0.00171 -0.00266 -0.00094 1.86892 A2 1.87818 0.00015 0.00088 -0.00042 0.00047 1.87865 A3 1.90640 -0.00027 -0.00160 0.00092 -0.00068 1.90572 A4 1.87818 0.00015 0.00089 -0.00041 0.00047 1.87865 A5 1.90641 -0.00027 -0.00159 0.00090 -0.00069 1.90572 A6 2.01917 0.00012 -0.00008 0.00131 0.00122 2.02040 A7 1.91151 -0.00035 -0.00324 0.00488 0.00167 1.91318 A8 1.91151 -0.00035 -0.00325 0.00490 0.00168 1.91319 A9 1.83865 0.00066 -0.00046 0.00731 0.00692 1.84557 D1 3.12568 0.00026 -0.00213 0.00823 0.00609 3.13176 D2 1.11744 -0.00013 0.00184 -0.00598 -0.00411 1.11332 D3 -1.11755 0.00013 -0.00186 0.00607 0.00419 -1.11337 D4 -3.12579 -0.00026 0.00211 -0.00814 -0.00601 -3.13180 D5 1.00406 0.00020 -0.00199 0.00714 0.00514 1.00920 D6 -1.00418 -0.00020 0.00198 -0.00706 -0.00506 -1.00924 Item Value Threshold Converged? Maximum Force 0.003337 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.006783 0.001800 NO RMS Displacement 0.003123 0.001200 NO Predicted change in Energy=-2.295873D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.364642 0.743112 0.026772 2 1 0 -1.738474 1.771546 0.005961 3 1 0 -1.738386 0.246901 -0.874312 4 1 0 -1.817862 0.240324 0.897560 5 1 0 0.455782 -0.190630 0.022144 6 1 0 0.455712 1.214161 0.833176 7 7 0 0.100991 0.762331 -0.006378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094468 0.000000 3 H 1.094469 1.760518 0.000000 4 H 1.102940 1.773667 1.773666 0.000000 5 H 2.045932 2.943664 2.410278 2.474173 0.000000 6 H 2.045938 2.410273 2.943666 2.474195 1.622101 7 N 1.466134 2.098165 2.098162 2.184397 1.017264 6 7 6 H 0.000000 7 N 1.017264 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706086 0.000001 0.017617 2 1 0 -1.117214 0.880272 -0.486324 3 1 0 -1.117214 -0.880245 -0.486370 4 1 0 -1.085757 -0.000028 1.053149 5 1 0 1.142891 -0.811053 0.348242 6 1 0 1.142900 0.811047 0.348247 7 7 0 0.752987 0.000000 -0.126092 --------------------------------------------------------------------- Rotational constants (GHZ): 103.0039035 22.6919912 21.8397599 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9031125004 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 8.90D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)4\acc_methylamine_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000033 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2090747. 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) = -95.8636848148 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001149275 0.000033591 -0.000058300 2 1 -0.000096672 0.000158924 0.000022559 3 1 -0.000096898 -0.000098958 -0.000126305 4 1 -0.000198543 -0.000085805 0.000149071 5 1 0.000006394 -0.000047935 -0.000109879 6 1 0.000005512 0.000118851 -0.000013428 7 7 -0.000769067 -0.000078668 0.000136282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149275 RMS 0.000316949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757288 RMS 0.000189532 Search for a local minimum. Step number 4 out of a maximum of 31 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 1 2 3 4 DE= -2.75D-05 DEPred=-2.30D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2253D-02 Trust test= 1.20D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.03521 0.06472 0.07389 0.15411 Eigenvalues --- 0.16000 0.16000 0.16081 0.16744 0.30158 Eigenvalues --- 0.31855 0.31858 0.31859 0.32916 0.39887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.61105536D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25152 -0.25152 Iteration 1 RMS(Cart)= 0.00106784 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06825 0.00018 0.00014 0.00055 0.00069 2.06893 R2 2.06825 0.00018 0.00014 0.00055 0.00069 2.06894 R3 2.08425 0.00024 0.00020 0.00073 0.00094 2.08519 R4 2.77059 -0.00076 -0.00216 -0.00109 -0.00325 2.76734 R5 1.92235 0.00004 0.00060 -0.00083 -0.00024 1.92211 R6 1.92235 0.00004 0.00060 -0.00084 -0.00024 1.92211 A1 1.86892 -0.00002 -0.00024 -0.00037 -0.00061 1.86832 A2 1.87865 -0.00009 0.00012 -0.00101 -0.00089 1.87776 A3 1.90572 0.00002 -0.00017 0.00065 0.00048 1.90620 A4 1.87865 -0.00009 0.00012 -0.00101 -0.00089 1.87776 A5 1.90572 0.00002 -0.00017 0.00065 0.00048 1.90620 A6 2.02040 0.00014 0.00031 0.00096 0.00127 2.02167 A7 1.91318 0.00002 0.00042 0.00112 0.00154 1.91472 A8 1.91319 0.00002 0.00042 0.00111 0.00153 1.91472 A9 1.84557 0.00007 0.00174 0.00038 0.00212 1.84769 D1 3.13176 0.00005 0.00153 0.00074 0.00227 3.13403 D2 1.11332 -0.00005 -0.00103 -0.00099 -0.00203 1.11129 D3 -1.11337 0.00005 0.00105 0.00102 0.00208 -1.11129 D4 -3.13180 -0.00005 -0.00151 -0.00071 -0.00222 -3.13403 D5 1.00920 0.00005 0.00129 0.00088 0.00218 1.01137 D6 -1.00924 -0.00005 -0.00127 -0.00085 -0.00212 -1.01137 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.002223 0.001800 NO RMS Displacement 0.001068 0.001200 YES Predicted change in Energy=-2.045861D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363853 0.742920 0.027105 2 1 0 -1.738048 1.771606 0.006040 3 1 0 -1.737959 0.246789 -0.874316 4 1 0 -1.819038 0.240312 0.897600 5 1 0 0.456011 -0.190689 0.021143 6 1 0 0.455931 1.215037 0.832747 7 7 0 0.100080 0.761769 -0.005397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094833 0.000000 3 H 1.094833 1.760708 0.000000 4 H 1.103436 1.773781 1.773782 0.000000 5 H 2.045378 2.943591 2.409718 2.475841 0.000000 6 H 2.045377 2.409721 2.943590 2.475839 1.623197 7 N 1.464416 2.097288 2.097287 2.184110 1.017138 6 7 6 H 0.000000 7 N 1.017137 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705219 0.000000 0.017586 2 1 0 -1.116828 0.880351 -0.486616 3 1 0 -1.116825 -0.880356 -0.486610 4 1 0 -1.086683 0.000004 1.052988 5 1 0 1.143174 -0.811598 0.346707 6 1 0 1.143173 0.811598 0.346706 7 7 0 0.752186 0.000000 -0.125527 --------------------------------------------------------------------- Rotational constants (GHZ): 103.0335572 22.7264441 21.8663038 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.9206558288 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 55 RedAO= T EigKep= 8.88D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Ionic Liquids\N(CH3)4\acc_methylamine_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000024 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2090747. 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) = -95.8636868872 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050130 0.000037092 -0.000064584 2 1 -0.000019943 -0.000017883 0.000017759 3 1 -0.000020044 -0.000006381 0.000024569 4 1 -0.000038207 -0.000006576 0.000011242 5 1 0.000032038 -0.000040274 0.000008721 6 1 0.000032355 0.000012978 0.000039901 7 7 -0.000036330 0.000021043 -0.000037607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064584 RMS 0.000031227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049971 RMS 0.000024610 Search for a local minimum. Step number 5 out of a maximum of 31 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 1 2 3 4 5 DE= -2.07D-06 DEPred=-2.05D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-03 DXNew= 8.4853D-01 2.1944D-02 Trust test= 1.01D+00 RLast= 7.31D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.03528 0.06460 0.07411 0.14425 Eigenvalues --- 0.16000 0.16000 0.16054 0.16787 0.31271 Eigenvalues --- 0.31855 0.31859 0.32096 0.33899 0.38453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.66448924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02190 -0.02606 0.00416 Iteration 1 RMS(Cart)= 0.00015350 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06893 -0.00001 0.00001 -0.00004 -0.00003 2.06891 R2 2.06894 -0.00001 0.00001 -0.00004 -0.00003 2.06891 R3 2.08519 0.00003 0.00002 0.00008 0.00010 2.08529 R4 2.76734 0.00003 -0.00004 0.00003 -0.00001 2.76734 R5 1.92211 0.00005 -0.00002 0.00017 0.00015 1.92226 R6 1.92211 0.00005 -0.00002 0.00017 0.00016 1.92227 A1 1.86832 -0.00001 -0.00001 0.00001 0.00000 1.86831 A2 1.87776 -0.00003 -0.00002 -0.00024 -0.00026 1.87750 A3 1.90620 0.00003 0.00001 0.00016 0.00017 1.90637 A4 1.87776 -0.00003 -0.00002 -0.00024 -0.00026 1.87750 A5 1.90620 0.00003 0.00001 0.00016 0.00018 1.90637 A6 2.02167 0.00002 0.00002 0.00013 0.00015 2.02182 A7 1.91472 0.00002 0.00003 0.00010 0.00013 1.91485 A8 1.91472 0.00002 0.00003 0.00010 0.00013 1.91486 A9 1.84769 -0.00002 0.00002 -0.00010 -0.00008 1.84760 D1 3.13403 -0.00001 0.00002 -0.00010 -0.00008 3.13396 D2 1.11129 -0.00001 -0.00003 -0.00010 -0.00012 1.11117 D3 -1.11129 0.00001 0.00003 0.00009 0.00012 -1.11117 D4 -3.13403 0.00001 -0.00002 0.00010 0.00007 -3.13396 D5 1.01137 0.00000 0.00003 0.00000 0.00002 1.01140 D6 -1.01137 0.00000 -0.00003 0.00000 -0.00003 -1.01139 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.956811D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0948 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0948 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1034 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4644 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0171 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0171 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.0466 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5875 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2171 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5875 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.2171 -DE/DX = 0.0 ! ! A6 A(4,1,7) 115.8332 -DE/DX = 0.0 ! ! A7 A(1,7,5) 109.7056 -DE/DX = 0.0 ! ! A8 A(1,7,6) 109.7056 -DE/DX = 0.0 ! ! A9 A(5,7,6) 105.8647 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 179.5669 -DE/DX = 0.0 ! ! D2 D(2,1,7,6) 63.6725 -DE/DX = 0.0 ! ! D3 D(3,1,7,5) -63.6721 -DE/DX = 0.0 ! ! D4 D(3,1,7,6) -179.5665 -DE/DX = 0.0 ! ! D5 D(4,1,7,5) 57.9474 -DE/DX = 0.0 ! ! D6 D(4,1,7,6) -57.947 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.363853 0.742920 0.027105 2 1 0 -1.738048 1.771606 0.006040 3 1 0 -1.737959 0.246789 -0.874316 4 1 0 -1.819038 0.240312 0.897600 5 1 0 0.456011 -0.190689 0.021143 6 1 0 0.455931 1.215037 0.832747 7 7 0 0.100080 0.761769 -0.005397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094833 0.000000 3 H 1.094833 1.760708 0.000000 4 H 1.103436 1.773781 1.773782 0.000000 5 H 2.045378 2.943591 2.409718 2.475841 0.000000 6 H 2.045377 2.409721 2.943590 2.475839 1.623197 7 N 1.464416 2.097288 2.097287 2.184110 1.017138 6 7 6 H 0.000000 7 N 1.017137 0.000000 Stoichiometry CH5N Framework group C1[X(CH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705219 0.000000 0.017586 2 1 0 -1.116828 0.880351 -0.486616 3 1 0 -1.116825 -0.880356 -0.486610 4 1 0 -1.086683 0.000004 1.052988 5 1 0 1.143174 -0.811598 0.346707 6 1 0 1.143173 0.811598 0.346706 7 7 0 0.752186 0.000000 -0.125527 --------------------------------------------------------------------- Rotational constants (GHZ): 103.0335572 22.7264441 21.8663038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30824 -10.19837 -0.86806 -0.65416 -0.48166 Alpha occ. eigenvalues -- -0.43334 -0.39500 -0.36217 -0.22893 Alpha virt. eigenvalues -- 0.08545 0.14029 0.15441 0.17721 0.18436 Alpha virt. eigenvalues -- 0.23936 0.54158 0.55701 0.58436 0.72880 Alpha virt. eigenvalues -- 0.72930 0.78409 0.84067 0.87899 0.89790 Alpha virt. eigenvalues -- 0.90028 0.93944 1.04836 1.34553 1.36372 Alpha virt. eigenvalues -- 1.37792 1.72521 1.72649 1.93721 2.02378 Alpha virt. eigenvalues -- 2.05137 2.07064 2.07270 2.23339 2.26718 Alpha virt. eigenvalues -- 2.35617 2.37671 2.48019 2.65037 2.66747 Alpha virt. eigenvalues -- 2.75433 2.86513 2.91796 2.95540 3.16616 Alpha virt. eigenvalues -- 3.29692 3.37080 3.45352 3.56844 3.95177 Alpha virt. eigenvalues -- 4.44873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.782097 0.393687 0.393687 0.376741 -0.040918 -0.040919 2 H 0.393687 0.603164 -0.027907 -0.044883 0.006196 -0.004114 3 H 0.393687 -0.027907 0.603164 -0.044883 -0.004114 0.006196 4 H 0.376741 -0.044883 -0.044883 0.686610 -0.004811 -0.004811 5 H -0.040918 0.006196 -0.004114 -0.004811 0.500543 -0.035642 6 H -0.040919 -0.004114 0.006196 -0.004811 -0.035642 0.500543 7 N 0.317711 -0.039305 -0.039305 -0.044907 0.342616 0.342616 7 1 C 0.317711 2 H -0.039305 3 H -0.039305 4 H -0.044907 5 H 0.342616 6 H 0.342616 7 N 6.718011 Mulliken charges: 1 1 C -0.182086 2 H 0.113161 3 H 0.113161 4 H 0.080943 5 H 0.236129 6 H 0.236129 7 N -0.597437 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125180 7 N -0.125180 Electronic spatial extent (au): = 95.0256 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1903 Y= 0.0000 Z= 1.4093 Tot= 1.4221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5934 YY= -12.5122 ZZ= -15.0763 XY= 0.0000 XZ= 2.0856 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1339 YY= 1.2151 ZZ= -1.3490 XY= 0.0000 XZ= 2.0856 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0954 YYY= 0.0000 ZZZ= 1.4052 XYY= 1.9439 XXY= 0.0000 XXZ= 2.0467 XZZ= -0.2763 YZZ= 0.0000 YYZ= 0.3425 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.5235 YYYY= -23.0700 ZZZZ= -23.6729 XXXY= 0.0000 XXXZ= 3.6977 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5714 ZZZY= 0.0000 XXYY= -14.2418 XXZZ= -16.8791 YYZZ= -7.6844 XXYZ= 0.0000 YYXZ= 1.7896 ZZXY= 0.0000 N-N= 4.192065582884D+01 E-N=-3.063722123211D+02 KE= 9.493095727323D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|6-31G(d,p)|C1H5N1|ACC212|11 -Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||methylamine||0,1|C,-1.3638533857,0.742920204,0.0271047486|H,- 1.7380481774,1.7716059522,0.0060398766|H,-1.7379591965,0.2467894941,-0 .8743160617|H,-1.8190383151,0.2403121746,0.897600224|H,0.4560113942,-0 .1906894989,0.021143015|H,0.4559306502,1.2150369303,0.8327472181|N,0.1 000801502,0.7617691837,-0.0053970207||Version=EM64W-G09RevD.01|State=1 -A|HF=-95.8636869|RMSD=9.428e-009|RMSF=3.123e-005|Dipole=-0.1146755,-0 .2738147,0.4742445|Quadrupole=-0.1293665,0.4839502,-0.3545837,-0.80695 89,1.397576,0.7263665|PG=C01 [X(C1H5N1)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 11 15:03:36 2015.