Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4644. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_ NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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; ---------------------------------------------------------------- JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9 ---------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.57773 -0.89574 -1.25397 H -0.38444 -1.40893 -1.24966 H 0.66698 -0.25432 -2.13222 H 1.3966 -1.61531 -1.22298 C 0.57728 -0.89552 1.25409 H 1.39611 -1.61516 1.22347 H 0.66631 -0.25396 2.13226 H -0.38493 -1.40863 1.24957 C 1.99844 0.74036 0.00017 H 2.04797 1.35872 -0.89757 H 2.04764 1.35891 0.8978 H 2.80676 0.00819 0.0004 C -0.47918 1.016 -0.00027 H -0.35786 1.63607 0.89327 H -0.35784 1.63562 -0.89411 N 0.66891 -0.01844 0. C -1.77138 0.35491 -0.0001 N -2.80613 -0.17602 0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0912 estimate D2E/DX2 ! ! R3 R(1,4) 1.0905 estimate D2E/DX2 ! ! R4 R(1,16) 1.5331 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0912 estimate D2E/DX2 ! ! R7 R(5,8) 1.0905 estimate D2E/DX2 ! ! R8 R(5,16) 1.5331 estimate D2E/DX2 ! ! R9 R(9,10) 1.0912 estimate D2E/DX2 ! ! R10 R(9,11) 1.0912 estimate D2E/DX2 ! ! R11 R(9,12) 1.0906 estimate D2E/DX2 ! ! R12 R(9,16) 1.5308 estimate D2E/DX2 ! ! R13 R(13,14) 1.0944 estimate D2E/DX2 ! ! R14 R(13,15) 1.0944 estimate D2E/DX2 ! ! R15 R(13,16) 1.5454 estimate D2E/DX2 ! ! R16 R(13,17) 1.4515 estimate D2E/DX2 ! ! R17 R(17,18) 1.163 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6084 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6037 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.575 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4452 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.4859 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.0394 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4453 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.6039 estimate D2E/DX2 ! ! A9 A(6,5,16) 108.0396 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.6084 estimate D2E/DX2 ! ! A11 A(7,5,16) 108.4859 estimate D2E/DX2 ! ! A12 A(8,5,16) 108.5744 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.7004 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.3009 estimate D2E/DX2 ! ! A15 A(10,9,16) 108.6762 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.3009 estimate D2E/DX2 ! ! A17 A(11,9,16) 108.6764 estimate D2E/DX2 ! ! A18 A(12,9,16) 108.1155 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4989 estimate D2E/DX2 ! ! A20 A(14,13,16) 107.2634 estimate D2E/DX2 ! ! A21 A(14,13,17) 110.8957 estimate D2E/DX2 ! ! A22 A(15,13,16) 107.2639 estimate D2E/DX2 ! ! A23 A(15,13,17) 110.8969 estimate D2E/DX2 ! ! A24 A(16,13,17) 110.8866 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.7636 estimate D2E/DX2 ! ! A26 A(1,16,9) 109.5964 estimate D2E/DX2 ! ! A27 A(1,16,13) 109.7985 estimate D2E/DX2 ! ! A28 A(5,16,9) 109.5966 estimate D2E/DX2 ! ! A29 A(5,16,13) 109.7971 estimate D2E/DX2 ! ! A30 A(9,16,13) 108.2663 estimate D2E/DX2 ! ! A31 L(13,17,18,2,-1) 179.9408 estimate D2E/DX2 ! ! A32 L(13,17,18,2,-2) 179.9663 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 60.9685 estimate D2E/DX2 ! ! D2 D(2,1,16,9) -178.6194 estimate D2E/DX2 ! ! D3 D(2,1,16,13) -59.8184 estimate D2E/DX2 ! ! D4 D(3,1,16,5) -178.7749 estimate D2E/DX2 ! ! D5 D(3,1,16,9) -58.3628 estimate D2E/DX2 ! ! D6 D(3,1,16,13) 60.4382 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -59.0235 estimate D2E/DX2 ! ! D8 D(4,1,16,9) 61.3886 estimate D2E/DX2 ! ! D9 D(4,1,16,13) -179.8104 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 59.0178 estimate D2E/DX2 ! ! D11 D(6,5,16,9) -61.3942 estimate D2E/DX2 ! ! D12 D(6,5,16,13) 179.8056 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 178.7695 estimate D2E/DX2 ! ! D14 D(7,5,16,9) 58.3575 estimate D2E/DX2 ! ! D15 D(7,5,16,13) -60.4427 estimate D2E/DX2 ! ! D16 D(8,5,16,1) -60.9742 estimate D2E/DX2 ! ! D17 D(8,5,16,9) 178.6138 estimate D2E/DX2 ! ! D18 D(8,5,16,13) 59.8136 estimate D2E/DX2 ! ! D19 D(10,9,16,1) 59.4724 estimate D2E/DX2 ! ! D20 D(10,9,16,5) 179.9861 estimate D2E/DX2 ! ! D21 D(10,9,16,13) -60.2716 estimate D2E/DX2 ! ! D22 D(11,9,16,1) -179.9884 estimate D2E/DX2 ! ! D23 D(11,9,16,5) -59.4747 estimate D2E/DX2 ! ! D24 D(11,9,16,13) 60.2676 estimate D2E/DX2 ! ! D25 D(12,9,16,1) -60.258 estimate D2E/DX2 ! ! D26 D(12,9,16,5) 60.2557 estimate D2E/DX2 ! ! D27 D(12,9,16,13) 179.9981 estimate D2E/DX2 ! ! D28 D(14,13,16,1) -178.381 estimate D2E/DX2 ! ! D29 D(14,13,16,5) 60.8523 estimate D2E/DX2 ! ! D30 D(14,13,16,9) -58.7641 estimate D2E/DX2 ! ! D31 D(15,13,16,1) -60.8259 estimate D2E/DX2 ! ! D32 D(15,13,16,5) 178.4074 estimate D2E/DX2 ! ! D33 D(15,13,16,9) 58.7911 estimate D2E/DX2 ! ! D34 D(17,13,16,1) 60.3974 estimate D2E/DX2 ! ! D35 D(17,13,16,5) -60.3692 estimate D2E/DX2 ! ! D36 D(17,13,16,9) -179.9856 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577725 -0.895743 -1.253968 2 1 0 -0.384440 -1.408930 -1.249659 3 1 0 0.666975 -0.254316 -2.132219 4 1 0 1.396603 -1.615310 -1.222977 5 6 0 0.577277 -0.895524 1.254089 6 1 0 1.396105 -1.615164 1.223468 7 1 0 0.666310 -0.253956 2.132260 8 1 0 -0.384932 -1.408630 1.249568 9 6 0 1.998437 0.740355 0.000171 10 1 0 2.047972 1.358718 -0.897572 11 1 0 2.047639 1.358907 0.897801 12 1 0 2.806757 0.008187 0.000398 13 6 0 -0.479183 1.015999 -0.000270 14 1 0 -0.357855 1.636065 0.893266 15 1 0 -0.357842 1.635624 -0.894110 16 7 0 0.668908 -0.018442 0.000002 17 6 0 -1.771377 0.354913 -0.000099 18 7 0 -2.806132 -0.176016 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090477 0.000000 3 H 1.091201 1.793744 0.000000 4 H 1.090550 1.793159 1.792033 0.000000 5 C 2.508057 2.730795 3.447648 2.706519 0.000000 6 H 2.706474 3.054379 3.693802 2.446445 1.090550 7 H 3.447648 3.724972 4.264479 3.693809 1.091201 8 H 2.730834 2.499227 3.724974 3.054515 1.090479 9 C 2.503618 3.443778 2.703562 2.721664 2.503619 10 H 2.715003 3.701414 2.456295 3.061864 3.445896 11 H 3.445897 4.264682 3.699965 3.710460 2.715026 12 H 2.712767 3.708720 3.032430 2.474050 2.712751 13 C 2.518645 2.729511 2.733603 3.455050 2.518620 14 H 3.449054 3.723551 3.711789 4.257704 2.722794 15 H 2.722609 3.065360 2.480935 3.708747 3.449046 16 N 1.533105 2.145845 2.145229 2.138973 1.533103 17 C 2.941872 2.568294 3.295854 3.925978 2.941557 18 N 3.679811 2.991052 4.076162 4.607635 3.679376 6 7 8 9 10 6 H 0.000000 7 H 1.792035 0.000000 8 H 1.793162 1.793747 0.000000 9 C 2.721714 2.703520 3.443774 0.000000 10 H 3.710487 3.699944 4.264674 1.091224 0.000000 11 H 3.061969 2.456275 3.701406 1.091223 1.795373 12 H 2.474087 3.032337 3.708730 1.090620 1.790541 13 C 3.455034 2.733610 2.729433 2.492906 2.703538 14 H 3.708895 2.481169 3.065592 2.674327 3.011980 15 H 4.257709 3.711915 3.723382 2.674565 2.421700 16 N 2.138973 2.145227 2.145837 1.530823 2.145699 17 C 3.925718 3.295451 2.567875 3.789467 4.049754 18 N 4.607249 4.075577 2.990466 4.891178 5.169470 11 12 13 14 15 11 H 0.000000 12 H 1.790541 0.000000 13 C 2.703506 3.437017 0.000000 14 H 2.421413 3.669056 1.094353 0.000000 15 H 3.012284 3.669248 1.094353 1.787376 0.000000 16 N 2.145701 2.138015 1.545374 2.142325 2.142332 17 C 4.049582 4.591245 1.451482 2.106536 2.106551 18 N 5.169243 5.615911 2.614496 3.174203 3.174217 16 17 18 16 N 0.000000 17 C 2.468681 0.000000 18 N 3.478611 1.163015 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.577725 -0.895743 -1.253968 2 1 0 -0.384440 -1.408930 -1.249659 3 1 0 0.666975 -0.254316 -2.132219 4 1 0 1.396603 -1.615310 -1.222977 5 6 0 0.577277 -0.895524 1.254089 6 1 0 1.396105 -1.615164 1.223468 7 1 0 0.666310 -0.253956 2.132260 8 1 0 -0.384932 -1.408630 1.249568 9 6 0 1.998437 0.740355 0.000171 10 1 0 2.047972 1.358718 -0.897572 11 1 0 2.047639 1.358907 0.897801 12 1 0 2.806757 0.008187 0.000398 13 6 0 -0.479183 1.015999 -0.000270 14 1 0 -0.357855 1.636065 0.893266 15 1 0 -0.357842 1.635624 -0.894110 16 7 0 0.668908 -0.018442 0.000002 17 6 0 -1.771377 0.354913 -0.000099 18 7 0 -2.806132 -0.176016 0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957414 1.7424272 1.7283485 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0941644911 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.392937689 A.U. after 15 cycles NFock= 15 Conv=0.55D-09 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66623 -14.51617 -10.47096 -10.43028 -10.42495 Alpha occ. eigenvalues -- -10.42494 -10.40342 -1.20174 -1.07772 -0.96953 Alpha occ. eigenvalues -- -0.93472 -0.93223 -0.83339 -0.74028 -0.71839 Alpha occ. eigenvalues -- -0.71315 -0.66632 -0.65131 -0.61615 -0.60723 Alpha occ. eigenvalues -- -0.59750 -0.59320 -0.59027 -0.59013 -0.52596 Alpha occ. eigenvalues -- -0.50803 -0.49972 Alpha virt. eigenvalues -- -0.18549 -0.14269 -0.12418 -0.08695 -0.07978 Alpha virt. eigenvalues -- -0.07373 -0.06291 -0.04292 -0.03790 -0.03765 Alpha virt. eigenvalues -- -0.02207 -0.02040 -0.01501 0.00345 0.00829 Alpha virt. eigenvalues -- 0.02328 0.03289 0.04044 0.16971 0.27738 Alpha virt. eigenvalues -- 0.27857 0.28667 0.29471 0.34624 0.35644 Alpha virt. eigenvalues -- 0.39494 0.42045 0.44159 0.46906 0.48662 Alpha virt. eigenvalues -- 0.51918 0.52736 0.54890 0.57640 0.58779 Alpha virt. eigenvalues -- 0.61023 0.61847 0.63167 0.64145 0.66989 Alpha virt. eigenvalues -- 0.67974 0.68317 0.69507 0.71580 0.72930 Alpha virt. eigenvalues -- 0.73461 0.74631 0.77620 0.77989 0.80216 Alpha virt. eigenvalues -- 0.81768 0.82404 1.00133 1.03066 1.09610 Alpha virt. eigenvalues -- 1.23739 1.24526 1.25043 1.25919 1.28591 Alpha virt. eigenvalues -- 1.30421 1.34307 1.37060 1.45043 1.52319 Alpha virt. eigenvalues -- 1.54055 1.58425 1.59254 1.60269 1.63535 Alpha virt. eigenvalues -- 1.64850 1.65541 1.67626 1.68391 1.76179 Alpha virt. eigenvalues -- 1.77198 1.81494 1.81934 1.82568 1.83695 Alpha virt. eigenvalues -- 1.85468 1.86034 1.88507 1.88840 1.90277 Alpha virt. eigenvalues -- 1.90590 1.91182 1.94085 1.97112 2.07375 Alpha virt. eigenvalues -- 2.10775 2.11765 2.17167 2.20465 2.21354 Alpha virt. eigenvalues -- 2.30809 2.38203 2.40288 2.43091 2.43124 Alpha virt. eigenvalues -- 2.44507 2.45610 2.47130 2.48793 2.52647 Alpha virt. eigenvalues -- 2.61336 2.65304 2.66554 2.66978 2.70067 Alpha virt. eigenvalues -- 2.70076 2.71643 2.75966 2.79365 2.94330 Alpha virt. eigenvalues -- 3.00000 3.03142 3.03452 3.14544 3.19454 Alpha virt. eigenvalues -- 3.20208 3.21868 3.22064 3.23041 3.28747 Alpha virt. eigenvalues -- 3.29951 3.88793 3.96169 4.09916 4.29614 Alpha virt. eigenvalues -- 4.31838 4.32987 4.54108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948190 0.387202 0.388064 0.389380 -0.041349 -0.003023 2 H 0.387202 0.469354 -0.021770 -0.020470 -0.002392 -0.000329 3 H 0.388064 -0.021770 0.497950 -0.022771 0.003395 0.000027 4 H 0.389380 -0.020470 -0.022771 0.490424 -0.003023 0.003204 5 C -0.041349 -0.002392 0.003395 -0.003023 4.948214 0.389377 6 H -0.003023 -0.000329 0.000027 0.003204 0.389377 0.490430 7 H 0.003395 0.000018 -0.000172 0.000027 0.388065 -0.022771 8 H -0.002391 0.002485 0.000018 -0.000329 0.387198 -0.020469 9 C -0.040724 0.003269 -0.002505 -0.002559 -0.040725 -0.002559 10 H -0.002698 0.000019 0.003044 -0.000359 0.003461 0.000016 11 H 0.003461 -0.000159 0.000012 0.000016 -0.002699 -0.000359 12 H -0.002662 -0.000014 -0.000358 0.002782 -0.002662 0.002782 13 C -0.040161 -0.006017 -0.001143 0.003603 -0.040167 0.003604 14 H 0.003341 0.000112 0.000005 -0.000133 -0.002596 -0.000051 15 H -0.002596 -0.000257 0.003039 -0.000051 0.003340 -0.000133 16 N 0.225976 -0.027793 -0.029234 -0.027575 0.225977 -0.027575 17 C -0.005984 0.010069 -0.001140 0.000174 -0.005987 0.000175 18 N -0.001678 0.002355 -0.000017 0.000026 -0.001682 0.000026 7 8 9 10 11 12 1 C 0.003395 -0.002391 -0.040724 -0.002698 0.003461 -0.002662 2 H 0.000018 0.002485 0.003269 0.000019 -0.000159 -0.000014 3 H -0.000172 0.000018 -0.002505 0.003044 0.000012 -0.000358 4 H 0.000027 -0.000329 -0.002559 -0.000359 0.000016 0.002782 5 C 0.388065 0.387198 -0.040725 0.003461 -0.002699 -0.002662 6 H -0.022771 -0.020469 -0.002559 0.000016 -0.000359 0.002782 7 H 0.497948 -0.021769 -0.002504 0.000012 0.003044 -0.000358 8 H -0.021769 0.469345 0.003269 -0.000159 0.000019 -0.000014 9 C -0.002504 0.003269 4.919317 0.388896 0.388897 0.391370 10 H 0.000012 -0.000159 0.388896 0.496162 -0.023072 -0.022308 11 H 0.003044 0.000019 0.388897 -0.023072 0.496160 -0.022307 12 H -0.000358 -0.000014 0.391370 -0.022308 -0.022307 0.488131 13 C -0.001140 -0.006022 -0.042536 -0.002859 -0.002861 0.003359 14 H 0.003038 -0.000257 -0.001932 -0.000430 0.003321 -0.000024 15 H 0.000005 0.000112 -0.001932 0.003319 -0.000430 -0.000025 16 N -0.029236 -0.027794 0.230193 -0.028233 -0.028233 -0.027507 17 C -0.001142 0.010077 0.003987 0.000110 0.000110 -0.000202 18 N -0.000017 0.002359 -0.000039 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.040161 0.003341 -0.002596 0.225976 -0.005984 -0.001678 2 H -0.006017 0.000112 -0.000257 -0.027793 0.010069 0.002355 3 H -0.001143 0.000005 0.003039 -0.029234 -0.001140 -0.000017 4 H 0.003603 -0.000133 -0.000051 -0.027575 0.000174 0.000026 5 C -0.040167 -0.002596 0.003340 0.225977 -0.005987 -0.001682 6 H 0.003604 -0.000051 -0.000133 -0.027575 0.000175 0.000026 7 H -0.001140 0.003038 0.000005 -0.029236 -0.001142 -0.000017 8 H -0.006022 -0.000257 0.000112 -0.027794 0.010077 0.002359 9 C -0.042536 -0.001932 -0.001932 0.230193 0.003987 -0.000039 10 H -0.002859 -0.000430 0.003319 -0.028233 0.000110 0.000001 11 H -0.002861 0.003321 -0.000430 -0.028233 0.000110 0.000001 12 H 0.003359 -0.000024 -0.000025 -0.027507 -0.000202 0.000000 13 C 5.051341 0.386276 0.386270 0.216212 0.259129 -0.080589 14 H 0.386276 0.471387 -0.020573 -0.030660 -0.029758 -0.000462 15 H 0.386270 -0.020573 0.471383 -0.030658 -0.029750 -0.000462 16 N 0.216212 -0.030660 -0.030658 6.876749 -0.037457 -0.001050 17 C 0.259129 -0.029758 -0.029750 -0.037457 4.683671 0.786459 18 N -0.080589 -0.000462 -0.000462 -0.001050 0.786459 6.691149 Mulliken charges: 1 1 C -0.205741 2 H 0.204318 3 H 0.183556 4 H 0.187635 5 C -0.205745 6 H 0.187630 7 H 0.183557 8 H 0.204323 9 C -0.191184 10 H 0.185079 11 H 0.185079 12 H 0.190019 13 C -0.086298 14 H 0.219397 15 H 0.219398 16 N -0.422101 17 C 0.357458 18 N -0.396380 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.369767 5 C 0.369765 9 C 0.368993 13 C 0.352498 16 N -0.422101 17 C 0.357458 18 N -0.396380 Electronic spatial extent (au): = 808.5795 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6563 Y= 1.0080 Z= -0.0003 Tot= 5.7454 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7719 YY= -33.6019 ZZ= -34.4917 XY= -1.8335 XZ= 0.0004 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4834 YY= 2.6866 ZZ= 1.7968 XY= -1.8335 XZ= 0.0004 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.1738 YYY= 1.2059 ZZZ= -0.0007 XYY= 5.6149 XXY= 5.2113 XXZ= -0.0006 XZZ= 5.8082 YZZ= -1.0442 YYZ= -0.0002 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.0378 YYYY= -191.5946 ZZZZ= -180.9915 XXXY= -9.3102 XXXZ= 0.0053 YYYX= -3.4756 YYYZ= 0.0025 ZZZX= -0.0028 ZZZY= -0.0016 XXYY= -127.5058 XXZZ= -135.6820 YYZZ= -56.6581 XXYZ= -0.0004 YYXZ= 0.0007 ZZXY= 0.0095 N-N= 3.140941644911D+02 E-N=-1.326452879543D+03 KE= 3.032719099125D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778685 0.004978634 0.007626857 2 1 0.000780864 0.000050653 -0.000193213 3 1 -0.000072132 -0.000478664 0.000474058 4 1 -0.000491701 0.000502173 -0.000070749 5 6 0.000784212 0.004973936 -0.007625452 6 1 -0.000491061 0.000502982 0.000070813 7 1 -0.000072549 -0.000479002 -0.000474144 8 1 0.000783951 0.000050143 0.000194712 9 6 -0.008417475 -0.004673024 -0.000002667 10 1 0.000137003 -0.000328836 0.000681666 11 1 0.000137423 -0.000329365 -0.000681090 12 1 -0.000489508 0.000575808 -0.000000420 13 6 0.011618051 -0.004873315 0.000002025 14 1 -0.000461140 0.000232941 -0.000954647 15 1 -0.000461015 0.000233833 0.000955056 16 7 0.001145591 -0.000605281 0.000001780 17 6 -0.012567018 -0.003325538 -0.000003947 18 7 0.007357819 0.002991921 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.012567018 RMS 0.003494901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009854485 RMS 0.002263669 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04603 Eigenvalues --- 0.04719 0.04827 0.04827 0.04882 0.05664 Eigenvalues --- 0.05857 0.05890 0.05890 0.05936 0.05949 Eigenvalues --- 0.05949 0.06346 0.14296 0.14470 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22605 0.28048 0.29138 0.29139 0.29348 Eigenvalues --- 0.34314 0.34314 0.34672 0.34672 0.34674 Eigenvalues --- 0.34674 0.34741 0.34749 0.34749 0.34757 Eigenvalues --- 0.34758 0.38051 1.25841 RFO step: Lambda=-1.41596633D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01655753 RMS(Int)= 0.00010300 Iteration 2 RMS(Cart)= 0.00013299 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 -0.00071 0.00000 -0.00205 -0.00205 2.05866 R2 2.06207 -0.00067 0.00000 -0.00192 -0.00192 2.06015 R3 2.06084 -0.00070 0.00000 -0.00201 -0.00201 2.05883 R4 2.89715 -0.00936 0.00000 -0.03197 -0.03197 2.86518 R5 2.06084 -0.00070 0.00000 -0.00201 -0.00201 2.05883 R6 2.06207 -0.00067 0.00000 -0.00192 -0.00192 2.06015 R7 2.06071 -0.00072 0.00000 -0.00205 -0.00205 2.05865 R8 2.89714 -0.00936 0.00000 -0.03195 -0.03195 2.86519 R9 2.06211 -0.00074 0.00000 -0.00213 -0.00213 2.05999 R10 2.06211 -0.00074 0.00000 -0.00213 -0.00213 2.05998 R11 2.06097 -0.00075 0.00000 -0.00215 -0.00215 2.05882 R12 2.89284 -0.00985 0.00000 -0.03342 -0.03342 2.85942 R13 2.06803 -0.00070 0.00000 -0.00203 -0.00203 2.06600 R14 2.06803 -0.00070 0.00000 -0.00203 -0.00203 2.06600 R15 2.92033 -0.00725 0.00000 -0.02572 -0.02572 2.89462 R16 2.74290 0.00479 0.00000 0.01254 0.01254 2.75545 R17 2.19778 -0.00791 0.00000 -0.00628 -0.00628 2.19150 A1 1.93048 -0.00018 0.00000 -0.00018 -0.00018 1.93030 A2 1.93040 -0.00021 0.00000 -0.00150 -0.00150 1.92890 A3 1.89499 0.00049 0.00000 0.00338 0.00338 1.89837 A4 1.92763 -0.00008 0.00000 -0.00123 -0.00123 1.92640 A5 1.89344 0.00010 0.00000 0.00071 0.00071 1.89415 A6 1.88564 -0.00010 0.00000 -0.00108 -0.00108 1.88457 A7 1.92763 -0.00008 0.00000 -0.00123 -0.00123 1.92640 A8 1.93040 -0.00021 0.00000 -0.00150 -0.00150 1.92890 A9 1.88565 -0.00010 0.00000 -0.00108 -0.00108 1.88456 A10 1.93048 -0.00018 0.00000 -0.00018 -0.00019 1.93030 A11 1.89344 0.00010 0.00000 0.00071 0.00071 1.89415 A12 1.89498 0.00049 0.00000 0.00340 0.00340 1.89838 A13 1.93209 -0.00023 0.00000 -0.00139 -0.00139 1.93070 A14 1.92511 -0.00015 0.00000 -0.00092 -0.00092 1.92419 A15 1.89676 0.00024 0.00000 0.00149 0.00149 1.89825 A16 1.92511 -0.00015 0.00000 -0.00092 -0.00092 1.92419 A17 1.89676 0.00024 0.00000 0.00149 0.00149 1.89825 A18 1.88697 0.00006 0.00000 0.00037 0.00037 1.88735 A19 1.91112 -0.00095 0.00000 -0.00956 -0.00956 1.90156 A20 1.87210 0.00042 0.00000 0.00285 0.00282 1.87492 A21 1.93550 -0.00133 0.00000 -0.00468 -0.00473 1.93077 A22 1.87211 0.00042 0.00000 0.00282 0.00280 1.87491 A23 1.93552 -0.00133 0.00000 -0.00474 -0.00478 1.93073 A24 1.93534 0.00286 0.00000 0.01360 0.01355 1.94889 A25 1.91574 -0.00043 0.00000 -0.00165 -0.00169 1.91404 A26 1.91282 0.00003 0.00000 -0.00297 -0.00297 1.90985 A27 1.91635 0.00048 0.00000 0.00643 0.00642 1.92276 A28 1.91282 0.00003 0.00000 -0.00298 -0.00298 1.90984 A29 1.91632 0.00048 0.00000 0.00650 0.00648 1.92280 A30 1.88960 -0.00060 0.00000 -0.00538 -0.00536 1.88424 A31 3.14056 -0.00133 0.00000 -0.02684 -0.02684 3.11372 A32 3.14100 -0.00075 0.00000 -0.01502 -0.01502 3.12598 D1 1.06410 0.00017 0.00000 -0.01035 -0.01036 1.05374 D2 -3.11750 -0.00004 0.00000 -0.01692 -0.01692 -3.13441 D3 -1.04403 -0.00046 0.00000 -0.02141 -0.02141 -1.06544 D4 -3.12021 0.00030 0.00000 -0.00818 -0.00819 -3.12840 D5 -1.01862 0.00009 0.00000 -0.01475 -0.01474 -1.03337 D6 1.05485 -0.00033 0.00000 -0.01924 -0.01924 1.03561 D7 -1.03015 0.00020 0.00000 -0.00987 -0.00987 -1.04002 D8 1.07143 -0.00001 0.00000 -0.01643 -0.01642 1.05501 D9 -3.13828 -0.00043 0.00000 -0.02092 -0.02092 3.12398 D10 1.03006 -0.00019 0.00000 0.01003 0.01004 1.04009 D11 -1.07153 0.00001 0.00000 0.01659 0.01659 -1.05494 D12 3.13820 0.00043 0.00000 0.02105 0.02105 -3.12394 D13 3.12012 -0.00030 0.00000 0.00834 0.00834 3.12846 D14 1.01853 -0.00009 0.00000 0.01490 0.01489 1.03342 D15 -1.05492 0.00033 0.00000 0.01935 0.01935 -1.03557 D16 -1.06420 -0.00017 0.00000 0.01052 0.01052 -1.05368 D17 3.11740 0.00004 0.00000 0.01708 0.01707 3.13447 D18 1.04394 0.00046 0.00000 0.02153 0.02153 1.06548 D19 1.03799 0.00024 0.00000 0.00287 0.00287 1.04086 D20 3.14135 -0.00025 0.00000 -0.00288 -0.00288 3.13847 D21 -1.05194 0.00000 0.00000 0.00003 0.00003 -1.05190 D22 -3.14139 0.00024 0.00000 0.00295 0.00296 -3.13843 D23 -1.03803 -0.00024 0.00000 -0.00280 -0.00280 -1.04083 D24 1.05187 0.00000 0.00000 0.00012 0.00012 1.05198 D25 -1.05170 0.00024 0.00000 0.00291 0.00291 -1.04879 D26 1.05166 -0.00024 0.00000 -0.00284 -0.00284 1.04882 D27 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14155 D28 -3.11334 0.00038 0.00000 0.00681 0.00685 -3.10649 D29 1.06207 0.00030 0.00000 0.00068 0.00067 1.06274 D30 -1.02563 0.00034 0.00000 0.00373 0.00374 -1.02188 D31 -1.06161 -0.00030 0.00000 -0.00142 -0.00142 -1.06303 D32 3.11380 -0.00038 0.00000 -0.00756 -0.00759 3.10621 D33 1.02610 -0.00034 0.00000 -0.00451 -0.00452 1.02158 D34 1.05413 0.00004 0.00000 0.00265 0.00267 1.05681 D35 -1.05364 -0.00004 0.00000 -0.00348 -0.00350 -1.05714 D36 -3.14134 0.00000 0.00000 -0.00043 -0.00043 3.14141 Item Value Threshold Converged? Maximum Force 0.009854 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.037140 0.001800 NO RMS Displacement 0.016574 0.001200 NO Predicted change in Energy=-7.154976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580425 -0.890446 -1.239305 2 1 0 -0.372079 -1.419093 -1.232186 3 1 0 0.656774 -0.249484 -2.117850 4 1 0 1.409427 -1.596832 -1.211931 5 6 0 0.580236 -0.890193 1.239603 6 1 0 1.409284 -1.596537 1.212532 7 1 0 0.656390 -0.249041 2.118026 8 1 0 -0.372233 -1.418898 1.232427 9 6 0 1.979587 0.728421 0.000091 10 1 0 2.030646 1.346650 -0.896290 11 1 0 2.030520 1.346808 0.896370 12 1 0 2.787103 -0.002940 0.000213 13 6 0 -0.466961 1.010590 -0.000166 14 1 0 -0.342417 1.633488 0.889636 15 1 0 -0.342059 1.633461 -0.889937 16 7 0 0.665176 -0.021189 0.000064 17 6 0 -1.777594 0.371566 -0.000448 18 7 0 -2.803279 -0.169594 -0.000668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089395 0.000000 3 H 1.090184 1.791905 0.000000 4 H 1.089484 1.790465 1.789559 0.000000 5 C 2.478908 2.701181 3.418897 2.682706 0.000000 6 H 2.682737 3.030080 3.670458 2.424462 1.089484 7 H 3.418895 3.694684 4.235876 3.670452 1.090185 8 H 2.701163 2.464613 3.694691 3.029993 1.089393 9 C 2.472749 3.414771 2.681754 2.683446 2.472749 10 H 2.688010 3.679028 2.434620 3.024836 3.416020 11 H 3.416019 4.237150 3.677070 3.673650 2.687993 12 H 2.682071 3.674878 3.014179 2.430592 2.682083 13 C 2.499284 2.725846 2.708349 3.433345 2.499325 14 H 3.428450 3.717696 3.686318 4.233262 2.709748 15 H 2.709822 3.071826 2.459861 3.688654 3.428468 16 N 1.516188 2.132715 2.130198 2.122614 1.516193 17 C 2.947489 2.588264 3.285611 3.936926 2.947732 18 N 3.674683 2.998102 4.057192 4.609887 3.675011 6 7 8 9 10 6 H 0.000000 7 H 1.789557 0.000000 8 H 1.790462 1.791902 0.000000 9 C 2.683410 2.681778 3.414775 0.000000 10 H 3.673632 3.677079 4.237159 1.090098 0.000000 11 H 3.024760 2.434628 3.679033 1.090097 1.792659 12 H 2.430566 3.014239 3.674873 1.089482 1.788110 13 C 3.433372 2.708381 2.725926 2.462766 2.674699 14 H 3.688602 2.459771 3.071719 2.646156 2.983829 15 H 4.233257 3.686266 3.717826 2.645994 2.389985 16 N 2.122615 2.130201 2.132728 1.513140 2.130479 17 C 3.937124 3.285934 2.588587 3.774090 4.031875 18 N 4.610174 4.057645 2.998544 4.866440 5.144703 11 12 13 14 15 11 H 0.000000 12 H 1.788110 0.000000 13 C 2.674739 3.408252 0.000000 14 H 2.390200 3.641822 1.093280 0.000000 15 H 2.983654 3.641679 1.093280 1.779573 0.000000 16 N 2.130480 2.122005 1.531765 2.131793 2.131781 17 C 4.032010 4.580035 1.458119 2.108182 2.108158 18 N 5.144877 5.592866 2.617483 3.177986 3.177957 16 17 18 16 N 0.000000 17 C 2.474143 0.000000 18 N 3.471629 1.159692 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586315 -0.887839 -1.239609 2 1 0 -0.362958 -1.422265 -1.232442 3 1 0 0.658580 -0.246167 -2.117980 4 1 0 1.419600 -1.589183 -1.212619 5 6 0 0.586657 -0.888315 1.239299 6 1 0 1.419976 -1.589600 1.211843 7 1 0 0.659103 -0.246970 2.117895 8 1 0 -0.362583 -1.422795 1.232171 9 6 0 1.975882 0.739136 -0.000033 10 1 0 2.022991 1.357926 -0.896243 11 1 0 2.023249 1.357558 0.896416 12 1 0 2.787827 0.012694 -0.000299 13 6 0 -0.472335 1.006435 0.000314 14 1 0 -0.351387 1.629817 0.890273 15 1 0 -0.351411 1.630313 -0.889300 16 7 0 0.666050 -0.018447 -0.000002 17 6 0 -1.779062 0.359459 0.000123 18 7 0 -2.801440 -0.187923 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4645100 1.7569353 1.7393988 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.7522359143 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000143 -0.000068 -0.002147 Ang= -0.25 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=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -306.393700439 A.U. after 13 cycles NFock= 13 Conv=0.44D-09 -V/T= 2.0099 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 -0.000096644 0.001597513 0.002177676 2 1 0.000047189 -0.000316280 -0.000595991 3 1 -0.000089746 -0.000554771 -0.000532123 4 1 -0.000139185 -0.000327112 -0.000597106 5 6 -0.000098446 0.001602453 -0.002179012 6 1 -0.000139821 -0.000327375 0.000596616 7 1 -0.000089643 -0.000554694 0.000531892 8 1 0.000044056 -0.000315939 0.000594420 9 6 -0.002270007 -0.001005320 0.000000045 10 1 0.000730850 0.000316916 0.000130887 11 1 0.000730381 0.000317602 -0.000130397 12 1 0.000567510 0.000532900 0.000000221 13 6 0.003092219 -0.001403890 0.000000402 14 1 -0.000443590 0.000364959 -0.000074158 15 1 -0.000442909 0.000365674 0.000073945 16 7 -0.000875430 0.000220235 -0.000001524 17 6 -0.000472916 -0.000834632 0.000004270 18 7 -0.000053866 0.000321760 -0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.003092219 RMS 0.000858755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040469 RMS 0.000469669 Search for a local minimum. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.63D-04 DEPred=-7.15D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 5.0454D-01 3.0584D-01 Trust test= 1.07D+00 RLast= 1.02D-01 DXMaxT set to 3.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04580 Eigenvalues --- 0.04762 0.04827 0.04906 0.05016 0.05551 Eigenvalues --- 0.05842 0.05866 0.05868 0.05928 0.05951 Eigenvalues --- 0.05952 0.06341 0.14100 0.14257 0.14744 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16094 Eigenvalues --- 0.22762 0.25993 0.29139 0.29185 0.30848 Eigenvalues --- 0.34314 0.34345 0.34672 0.34673 0.34674 Eigenvalues --- 0.34703 0.34743 0.34749 0.34753 0.34757 Eigenvalues --- 0.34956 0.37821 1.26041 RFO step: Lambda=-1.22050432D-04 EMin= 2.29999327D-03 Quartic linear search produced a step of 0.06609. Iteration 1 RMS(Cart)= 0.00402287 RMS(Int)= 0.00002297 Iteration 2 RMS(Cart)= 0.00002501 RMS(Int)= 0.00000813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05866 0.00011 -0.00014 0.00029 0.00015 2.05881 R2 2.06015 0.00010 -0.00013 0.00026 0.00013 2.06028 R3 2.05883 0.00009 -0.00013 0.00024 0.00011 2.05893 R4 2.86518 -0.00058 -0.00211 -0.00278 -0.00489 2.86029 R5 2.05883 0.00009 -0.00013 0.00024 0.00011 2.05893 R6 2.06015 0.00010 -0.00013 0.00026 0.00013 2.06028 R7 2.05865 0.00011 -0.00014 0.00030 0.00016 2.05882 R8 2.86519 -0.00059 -0.00211 -0.00280 -0.00491 2.86028 R9 2.05999 0.00011 -0.00014 0.00028 0.00014 2.06013 R10 2.05998 0.00011 -0.00014 0.00029 0.00015 2.06013 R11 2.05882 0.00006 -0.00014 0.00015 0.00001 2.05883 R12 2.85942 -0.00013 -0.00221 -0.00114 -0.00335 2.85607 R13 2.06600 0.00010 -0.00013 0.00026 0.00013 2.06613 R14 2.06600 0.00010 -0.00013 0.00026 0.00013 2.06613 R15 2.89462 -0.00204 -0.00170 -0.00827 -0.00997 2.88465 R16 2.75545 0.00070 0.00083 0.00222 0.00304 2.75849 R17 2.19150 -0.00010 -0.00042 -0.00022 -0.00064 2.19086 A1 1.93030 -0.00077 -0.00001 -0.00526 -0.00528 1.92501 A2 1.92890 -0.00068 -0.00010 -0.00464 -0.00475 1.92416 A3 1.89837 0.00068 0.00022 0.00446 0.00467 1.90303 A4 1.92640 -0.00073 -0.00008 -0.00469 -0.00479 1.92161 A5 1.89415 0.00086 0.00005 0.00577 0.00580 1.89995 A6 1.88457 0.00074 -0.00007 0.00497 0.00488 1.88945 A7 1.92640 -0.00073 -0.00008 -0.00469 -0.00478 1.92162 A8 1.92890 -0.00068 -0.00010 -0.00463 -0.00474 1.92416 A9 1.88456 0.00074 -0.00007 0.00497 0.00489 1.88945 A10 1.93030 -0.00076 -0.00001 -0.00525 -0.00528 1.92502 A11 1.89415 0.00086 0.00005 0.00577 0.00580 1.89995 A12 1.89838 0.00067 0.00022 0.00443 0.00464 1.90302 A13 1.93070 -0.00083 -0.00009 -0.00539 -0.00551 1.92519 A14 1.92419 -0.00081 -0.00006 -0.00548 -0.00555 1.91864 A15 1.89825 0.00086 0.00010 0.00577 0.00585 1.90410 A16 1.92419 -0.00081 -0.00006 -0.00548 -0.00555 1.91864 A17 1.89825 0.00086 0.00010 0.00576 0.00584 1.90409 A18 1.88735 0.00082 0.00002 0.00539 0.00540 1.89275 A19 1.90156 -0.00056 -0.00063 -0.00300 -0.00365 1.89791 A20 1.87492 0.00076 0.00019 0.00518 0.00536 1.88028 A21 1.93077 -0.00032 -0.00031 -0.00288 -0.00320 1.92757 A22 1.87491 0.00076 0.00018 0.00521 0.00539 1.88029 A23 1.93073 -0.00032 -0.00032 -0.00282 -0.00314 1.92760 A24 1.94889 -0.00028 0.00090 -0.00131 -0.00042 1.94846 A25 1.91404 -0.00002 -0.00011 -0.00012 -0.00024 1.91380 A26 1.90985 0.00012 -0.00020 0.00247 0.00228 1.91212 A27 1.92276 -0.00008 0.00042 -0.00211 -0.00169 1.92107 A28 1.90984 0.00012 -0.00020 0.00248 0.00228 1.91212 A29 1.92280 -0.00009 0.00043 -0.00219 -0.00176 1.92104 A30 1.88424 -0.00004 -0.00035 -0.00047 -0.00082 1.88342 A31 3.11372 0.00059 -0.00177 0.01274 0.01097 3.12468 A32 3.12598 0.00032 -0.00099 0.00692 0.00593 3.13191 D1 1.05374 -0.00012 -0.00068 -0.00002 -0.00071 1.05303 D2 -3.13441 0.00008 -0.00112 0.00447 0.00335 -3.13106 D3 -1.06544 0.00005 -0.00141 0.00414 0.00272 -1.06272 D4 -3.12840 -0.00014 -0.00054 -0.00035 -0.00089 -3.12929 D5 -1.03337 0.00006 -0.00097 0.00414 0.00317 -1.03020 D6 1.03561 0.00003 -0.00127 0.00381 0.00254 1.03814 D7 -1.04002 -0.00012 -0.00065 0.00012 -0.00053 -1.04055 D8 1.05501 0.00009 -0.00109 0.00462 0.00353 1.05854 D9 3.12398 0.00006 -0.00138 0.00428 0.00290 3.12688 D10 1.04009 0.00011 0.00066 -0.00033 0.00033 1.04043 D11 -1.05494 -0.00009 0.00110 -0.00482 -0.00372 -1.05867 D12 -3.12394 -0.00006 0.00139 -0.00444 -0.00305 -3.12699 D13 3.12846 0.00014 0.00055 0.00016 0.00071 3.12917 D14 1.03342 -0.00006 0.00098 -0.00433 -0.00334 1.03008 D15 -1.03557 -0.00003 0.00128 -0.00395 -0.00267 -1.03825 D16 -1.05368 0.00012 0.00070 -0.00018 0.00052 -1.05316 D17 3.13447 -0.00008 0.00113 -0.00467 -0.00354 3.13094 D18 1.06548 -0.00005 0.00142 -0.00429 -0.00286 1.06261 D19 1.04086 -0.00007 0.00019 -0.00167 -0.00148 1.03938 D20 3.13847 0.00005 -0.00019 0.00122 0.00103 3.13950 D21 -1.05190 -0.00001 0.00000 -0.00027 -0.00027 -1.05217 D22 -3.13843 -0.00005 0.00020 -0.00135 -0.00115 -3.13959 D23 -1.04083 0.00007 -0.00019 0.00154 0.00136 -1.03947 D24 1.05198 0.00001 0.00001 0.00005 0.00006 1.05205 D25 -1.04879 -0.00006 0.00019 -0.00151 -0.00132 -1.05010 D26 1.04882 0.00006 -0.00019 0.00138 0.00119 1.05001 D27 -3.14155 0.00000 0.00000 -0.00011 -0.00010 3.14153 D28 -3.10649 -0.00013 0.00045 -0.00187 -0.00142 -3.10791 D29 1.06274 0.00001 0.00004 0.00108 0.00112 1.06386 D30 -1.02188 -0.00006 0.00025 -0.00038 -0.00013 -1.02202 D31 -1.06303 0.00000 -0.00009 -0.00004 -0.00013 -1.06316 D32 3.10621 0.00013 -0.00050 0.00291 0.00241 3.10861 D33 1.02158 0.00006 -0.00030 0.00145 0.00116 1.02274 D34 1.05681 -0.00007 0.00018 -0.00091 -0.00073 1.05608 D35 -1.05714 0.00007 -0.00023 0.00204 0.00181 -1.05533 D36 3.14141 0.00000 -0.00003 0.00059 0.00056 -3.14121 Item Value Threshold Converged? Maximum Force 0.002040 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.013478 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-6.391235D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579641 -0.888772 -1.237201 2 1 0 -0.372875 -1.417604 -1.234187 3 1 0 0.656433 -0.253045 -2.119588 4 1 0 1.405393 -1.599208 -1.214539 5 6 0 0.579111 -0.888575 1.237256 6 1 0 1.404798 -1.599098 1.214995 7 1 0 0.655647 -0.252723 2.119575 8 1 0 -0.373462 -1.417307 1.233970 9 6 0 1.978110 0.729819 0.000202 10 1 0 2.034099 1.350128 -0.894539 11 1 0 2.033672 1.350338 0.894824 12 1 0 2.790786 0.004192 0.000480 13 6 0 -0.462625 1.006140 -0.000316 14 1 0 -0.343539 1.632115 0.888154 15 1 0 -0.343618 1.631539 -0.889204 16 7 0 0.666498 -0.021117 -0.000020 17 6 0 -1.773885 0.364729 -0.000027 18 7 0 -2.805237 -0.164815 0.000347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089477 0.000000 3 H 1.090253 1.788745 0.000000 4 H 1.089540 1.787625 1.786675 0.000000 5 C 2.474457 2.700774 3.417349 2.683103 0.000000 6 H 2.683042 3.031758 3.673057 2.429534 1.089540 7 H 3.417350 3.696285 4.239162 3.673072 1.090253 8 H 2.700822 2.468157 3.696287 3.031932 1.089478 9 C 2.471177 3.415007 2.684465 2.688487 2.471174 10 H 2.691754 3.683643 2.443127 3.032532 3.416625 11 H 3.416629 4.240950 3.681616 3.680213 2.691791 12 H 2.686708 3.681665 3.019324 2.442637 2.686663 13 C 2.491364 2.721217 2.707240 3.428070 2.491333 14 H 3.424072 3.715639 3.687856 4.233383 2.706849 15 H 2.706562 3.068735 2.462844 3.688171 3.424066 16 N 1.513600 2.133926 2.132242 2.124004 1.513596 17 C 2.939549 2.581218 3.283386 3.929363 2.939086 18 N 3.676008 3.001655 4.060181 4.611164 3.675266 6 7 8 9 10 6 H 0.000000 7 H 1.786677 0.000000 8 H 1.787628 1.788747 0.000000 9 C 2.688543 2.684407 3.415000 0.000000 10 H 3.680229 3.681595 4.240943 1.090174 0.000000 11 H 3.032683 2.443108 3.683636 1.090174 1.789363 12 H 2.442652 3.019170 3.681660 1.089485 1.784707 13 C 3.428048 2.707251 2.721122 2.456326 2.674245 14 H 3.688393 2.463206 3.069113 2.644362 2.985075 15 H 4.233394 3.688051 3.715403 2.644723 2.394317 16 N 2.123999 2.132239 2.133915 1.511367 2.133263 17 C 3.928984 3.282771 2.580617 3.769715 4.033844 18 N 4.610524 4.059135 3.000682 4.866290 5.149276 11 12 13 14 15 11 H 0.000000 12 H 1.784708 0.000000 13 C 2.674182 3.404201 0.000000 14 H 2.393863 3.641716 1.093346 0.000000 15 H 2.985521 3.642016 1.093347 1.777358 0.000000 16 N 2.133261 2.124439 1.526491 2.131245 2.131256 17 C 4.033569 4.578887 1.459730 2.107373 2.107393 18 N 5.148866 5.598575 2.618963 3.174447 3.174548 16 17 18 16 N 0.000000 17 C 2.470697 0.000000 18 N 3.474707 1.159355 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.584399 -0.887147 -1.237232 2 1 0 -0.365510 -1.420649 -1.234218 3 1 0 0.658069 -0.251051 -2.119618 4 1 0 1.413628 -1.593520 -1.214570 5 6 0 0.583867 -0.886952 1.237225 6 1 0 1.413033 -1.593413 1.214964 7 1 0 0.657281 -0.250733 2.119544 8 1 0 -0.366098 -1.420355 1.233939 9 6 0 1.974904 0.738290 0.000171 10 1 0 2.027847 1.358867 -0.894570 11 1 0 2.027420 1.359074 0.894793 12 1 0 2.791133 0.016661 0.000449 13 6 0 -0.467157 1.002625 -0.000347 14 1 0 -0.351147 1.629177 0.888124 15 1 0 -0.351223 1.628600 -0.889235 16 7 0 0.666994 -0.019076 -0.000051 17 6 0 -1.775253 0.354784 -0.000058 18 7 0 -2.803993 -0.179817 0.000316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4772221 1.7581622 1.7412461 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9864174031 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000052 0.000641 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393761600 A.U. after 11 cycles NFock= 11 Conv=0.29D-09 -V/T= 2.0099 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 0.000198030 -0.000022732 0.000045160 2 1 -0.000097722 -0.000067355 0.000007329 3 1 -0.000008115 0.000074052 -0.000114203 4 1 0.000097600 -0.000107081 -0.000059723 5 6 0.000202020 -0.000028473 -0.000042759 6 1 0.000098676 -0.000106165 0.000060531 7 1 -0.000008965 0.000074253 0.000114633 8 1 -0.000093555 -0.000067564 -0.000005488 9 6 0.000121691 -0.000226289 -0.000001094 10 1 -0.000044295 0.000049194 -0.000136692 11 1 -0.000043398 0.000047902 0.000136214 12 1 0.000148027 -0.000094827 -0.000000465 13 6 0.000197619 -0.000273655 -0.000004206 14 1 -0.000133143 0.000078116 0.000092432 15 1 -0.000130638 0.000079215 -0.000090973 16 7 -0.000286714 0.000364137 0.000001442 17 6 0.000304711 0.000534454 0.000002024 18 7 -0.000521827 -0.000307184 -0.000004162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534454 RMS 0.000165547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604920 RMS 0.000120779 Search for a local minimum. Step number 3 out of a maximum of 95 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 DE= -6.12D-05 DEPred=-6.39D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 3.27D-02 DXNew= 5.1435D-01 9.8206D-02 Trust test= 9.57D-01 RLast= 3.27D-02 DXMaxT set to 3.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04614 Eigenvalues --- 0.04750 0.04827 0.04909 0.05144 0.05533 Eigenvalues --- 0.05781 0.05812 0.05814 0.05869 0.05897 Eigenvalues --- 0.05898 0.06290 0.13024 0.14252 0.14544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16455 Eigenvalues --- 0.23321 0.27214 0.29139 0.29220 0.30790 Eigenvalues --- 0.34314 0.34349 0.34672 0.34673 0.34674 Eigenvalues --- 0.34704 0.34745 0.34749 0.34757 0.34758 Eigenvalues --- 0.35166 0.37731 1.26930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.26986363D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95853 0.04147 Iteration 1 RMS(Cart)= 0.00283909 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05881 0.00012 -0.00001 0.00034 0.00033 2.05914 R2 2.06028 0.00014 -0.00001 0.00038 0.00038 2.06066 R3 2.05893 0.00014 0.00000 0.00040 0.00040 2.05933 R4 2.86029 0.00016 0.00020 0.00018 0.00039 2.86068 R5 2.05893 0.00014 0.00000 0.00040 0.00040 2.05933 R6 2.06028 0.00014 -0.00001 0.00039 0.00038 2.06066 R7 2.05882 0.00011 -0.00001 0.00033 0.00032 2.05914 R8 2.86028 0.00017 0.00020 0.00020 0.00041 2.86069 R9 2.06013 0.00014 -0.00001 0.00039 0.00039 2.06052 R10 2.06013 0.00014 -0.00001 0.00039 0.00039 2.06052 R11 2.05883 0.00017 0.00000 0.00048 0.00048 2.05931 R12 2.85607 0.00005 0.00014 -0.00007 0.00007 2.85614 R13 2.06613 0.00011 -0.00001 0.00030 0.00030 2.06642 R14 2.06613 0.00010 -0.00001 0.00030 0.00030 2.06643 R15 2.88465 0.00028 0.00041 0.00024 0.00065 2.88530 R16 2.75849 0.00010 -0.00013 0.00046 0.00033 2.75882 R17 2.19086 0.00060 0.00003 0.00042 0.00045 2.19131 A1 1.92501 0.00000 0.00022 -0.00056 -0.00034 1.92468 A2 1.92416 -0.00003 0.00020 -0.00049 -0.00030 1.92386 A3 1.90303 -0.00002 -0.00019 0.00021 0.00001 1.90305 A4 1.92161 -0.00004 0.00020 -0.00051 -0.00031 1.92130 A5 1.89995 0.00000 -0.00024 0.00039 0.00015 1.90010 A6 1.88945 0.00010 -0.00020 0.00101 0.00081 1.89026 A7 1.92162 -0.00004 0.00020 -0.00052 -0.00032 1.92130 A8 1.92416 -0.00003 0.00020 -0.00050 -0.00030 1.92386 A9 1.88945 0.00010 -0.00020 0.00100 0.00080 1.89025 A10 1.92502 -0.00001 0.00022 -0.00056 -0.00034 1.92467 A11 1.89995 0.00000 -0.00024 0.00039 0.00015 1.90009 A12 1.90302 -0.00001 -0.00019 0.00023 0.00004 1.90306 A13 1.92519 0.00007 0.00023 -0.00010 0.00013 1.92532 A14 1.91864 0.00001 0.00023 -0.00028 -0.00005 1.91859 A15 1.90410 -0.00009 -0.00024 -0.00011 -0.00035 1.90374 A16 1.91864 0.00001 0.00023 -0.00028 -0.00005 1.91859 A17 1.90409 -0.00009 -0.00024 -0.00010 -0.00035 1.90375 A18 1.89275 0.00007 -0.00022 0.00089 0.00067 1.89342 A19 1.89791 -0.00008 0.00015 -0.00059 -0.00044 1.89746 A20 1.88028 0.00008 -0.00022 0.00106 0.00084 1.88112 A21 1.92757 -0.00027 0.00013 -0.00163 -0.00150 1.92607 A22 1.88029 0.00008 -0.00022 0.00102 0.00080 1.88109 A23 1.92760 -0.00027 0.00013 -0.00168 -0.00155 1.92604 A24 1.94846 0.00047 0.00002 0.00190 0.00192 1.95038 A25 1.91380 0.00003 0.00001 -0.00014 -0.00013 1.91367 A26 1.91212 -0.00008 -0.00009 -0.00111 -0.00120 1.91092 A27 1.92107 0.00002 0.00007 0.00073 0.00080 1.92188 A28 1.91212 -0.00008 -0.00009 -0.00111 -0.00121 1.91092 A29 1.92104 0.00003 0.00007 0.00082 0.00089 1.92193 A30 1.88342 0.00008 0.00003 0.00080 0.00083 1.88426 A31 3.12468 -0.00007 -0.00045 -0.00061 -0.00106 3.12362 A32 3.13191 -0.00003 -0.00025 -0.00012 -0.00037 3.13154 D1 1.05303 0.00007 0.00003 -0.00290 -0.00287 1.05016 D2 -3.13106 -0.00007 -0.00014 -0.00504 -0.00518 -3.13624 D3 -1.06272 0.00000 -0.00011 -0.00430 -0.00441 -1.06713 D4 -3.12929 0.00005 0.00004 -0.00322 -0.00318 -3.13247 D5 -1.03020 -0.00008 -0.00013 -0.00536 -0.00549 -1.03569 D6 1.03814 -0.00002 -0.00011 -0.00461 -0.00472 1.03342 D7 -1.04055 0.00006 0.00002 -0.00302 -0.00300 -1.04355 D8 1.05854 -0.00007 -0.00015 -0.00516 -0.00531 1.05323 D9 3.12688 -0.00001 -0.00012 -0.00441 -0.00454 3.12235 D10 1.04043 -0.00005 -0.00001 0.00335 0.00333 1.04376 D11 -1.05867 0.00008 0.00015 0.00549 0.00564 -1.05303 D12 -3.12699 0.00001 0.00013 0.00469 0.00482 -3.12217 D13 3.12917 -0.00004 -0.00003 0.00353 0.00350 3.13267 D14 1.03008 0.00008 0.00014 0.00567 0.00581 1.03589 D15 -1.03825 0.00002 0.00011 0.00488 0.00499 -1.03326 D16 -1.05316 -0.00006 -0.00002 0.00322 0.00320 -1.04996 D17 3.13094 0.00007 0.00015 0.00536 0.00551 3.13644 D18 1.06261 0.00000 0.00012 0.00457 0.00468 1.06730 D19 1.03938 0.00004 0.00006 0.00103 0.00109 1.04047 D20 3.13950 -0.00002 -0.00004 -0.00052 -0.00056 3.13894 D21 -1.05217 0.00001 0.00001 0.00031 0.00032 -1.05186 D22 -3.13959 0.00002 0.00005 0.00077 0.00082 -3.13876 D23 -1.03947 -0.00004 -0.00006 -0.00077 -0.00083 -1.04030 D24 1.05205 -0.00001 0.00000 0.00005 0.00005 1.05209 D25 -1.05010 0.00003 0.00005 0.00090 0.00096 -1.04915 D26 1.05001 -0.00003 -0.00005 -0.00064 -0.00069 1.04932 D27 3.14153 0.00000 0.00000 0.00018 0.00018 -3.14147 D28 -3.10791 0.00004 0.00006 -0.00065 -0.00059 -3.10850 D29 1.06386 -0.00003 -0.00005 -0.00148 -0.00152 1.06234 D30 -1.02202 0.00000 0.00001 -0.00108 -0.00108 -1.02310 D31 -1.06316 0.00003 0.00001 -0.00026 -0.00025 -1.06341 D32 3.10861 -0.00004 -0.00010 -0.00109 -0.00119 3.10743 D33 1.02274 0.00000 -0.00005 -0.00069 -0.00074 1.02200 D34 1.05608 0.00003 0.00003 -0.00050 -0.00047 1.05561 D35 -1.05533 -0.00004 -0.00008 -0.00133 -0.00140 -1.05673 D36 -3.14121 0.00000 -0.00002 -0.00093 -0.00096 3.14102 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.002839 0.001200 NO Predicted change in Energy=-2.906680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580095 -0.889158 -1.237117 2 1 0 -0.370554 -1.421686 -1.232352 3 1 0 0.652501 -0.253085 -2.119873 4 1 0 1.408535 -1.596855 -1.216866 5 6 0 0.580122 -0.888841 1.237571 6 1 0 1.408689 -1.596398 1.217587 7 1 0 0.652343 -0.252515 2.120160 8 1 0 -0.370430 -1.421537 1.232876 9 6 0 1.978429 0.728463 0.000005 10 1 0 2.034416 1.348867 -0.894920 11 1 0 2.034510 1.348962 0.894858 12 1 0 2.791022 0.002362 0.000001 13 6 0 -0.463161 1.006610 -0.000059 14 1 0 -0.345141 1.632505 0.888805 15 1 0 -0.344445 1.632934 -0.888528 16 7 0 0.666000 -0.021118 0.000111 17 6 0 -1.775940 0.367912 -0.000748 18 7 0 -2.808044 -0.160683 -0.001330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089652 0.000000 3 H 1.090454 1.788844 0.000000 4 H 1.089751 1.787758 1.786820 0.000000 5 C 2.474688 2.699672 3.417873 2.685481 0.000000 6 H 2.685578 3.032891 3.676268 2.434452 1.089752 7 H 3.417871 3.694945 4.240033 3.676250 1.090454 8 H 2.699591 2.465229 3.694942 3.032604 1.089649 9 C 2.470326 3.414611 2.686151 2.685639 2.470325 10 H 2.690893 3.684251 2.444677 3.028639 3.416113 11 H 3.416112 4.240972 3.683084 3.678187 2.690810 12 H 2.685790 3.679969 3.021985 2.439166 2.685871 13 C 2.492514 2.724655 2.706500 3.429561 2.492569 14 H 3.425549 3.718607 3.688209 4.235327 2.708308 15 H 2.708733 3.074020 2.463164 3.689482 3.425562 16 N 1.513805 2.134245 2.132680 2.124932 1.513811 17 C 2.942742 2.587396 3.282325 3.934480 2.943449 18 N 3.679311 3.007807 4.058588 4.617321 3.680320 6 7 8 9 10 6 H 0.000000 7 H 1.786818 0.000000 8 H 1.787756 1.788840 0.000000 9 C 2.685533 2.686239 3.414618 0.000000 10 H 3.678153 3.683105 4.240984 1.090379 0.000000 11 H 3.028358 2.444684 3.684244 1.090378 1.789779 12 H 2.439138 3.022248 3.679979 1.089739 1.785053 13 C 3.429596 2.706487 2.724817 2.457382 2.675034 14 H 3.689150 2.462622 3.073467 2.646929 2.987377 15 H 4.235302 3.687914 3.718982 2.646375 2.395770 16 N 2.124933 2.132683 2.134261 1.511405 2.133191 17 C 3.935062 3.283252 2.588324 3.771643 4.034926 18 N 4.618211 4.059979 3.009150 4.868358 5.150404 11 12 13 14 15 11 H 0.000000 12 H 1.785052 0.000000 13 C 2.675152 3.405616 0.000000 14 H 2.396491 3.644566 1.093505 0.000000 15 H 2.986726 3.644092 1.093505 1.777334 0.000000 16 N 2.133193 2.125152 1.526836 2.132288 2.132268 17 C 4.035356 4.581569 1.459906 2.106582 2.106564 18 N 5.150971 5.601440 2.619361 3.173918 3.173878 16 17 18 16 N 0.000000 17 C 2.472735 0.000000 18 N 3.476846 1.159591 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586425 -0.886819 -1.237358 2 1 0 -0.360604 -1.425756 -1.232308 3 1 0 0.654176 -0.250109 -2.120024 4 1 0 1.419633 -1.588909 -1.217575 5 6 0 0.587455 -0.886961 1.237330 6 1 0 1.420773 -1.588902 1.216877 7 1 0 0.655735 -0.250325 2.120009 8 1 0 -0.359479 -1.426063 1.232920 9 6 0 1.974306 0.739979 -0.000498 10 1 0 2.025738 1.360912 -0.895330 11 1 0 2.026558 1.360677 0.894449 12 1 0 2.791784 0.019382 -0.000967 13 6 0 -0.469106 1.001631 0.000478 14 1 0 -0.354955 1.628144 0.889412 15 1 0 -0.354983 1.628907 -0.887921 16 7 0 0.666969 -0.018449 -0.000002 17 6 0 -1.777543 0.354082 0.000200 18 7 0 -2.806054 -0.181470 -0.000063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761774 1.7559259 1.7390870 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8822164311 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000083 -0.000110 -0.000604 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763282 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0099 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 -0.000051493 -0.000052775 -0.000076667 2 1 -0.000028901 0.000020835 0.000006804 3 1 0.000002742 0.000025714 0.000012088 4 1 0.000002615 0.000015171 0.000046498 5 6 -0.000057721 -0.000043891 0.000073109 6 1 0.000000680 0.000013443 -0.000047088 7 1 0.000004022 0.000025177 -0.000012761 8 1 -0.000035187 0.000020988 -0.000009506 9 6 0.000112656 0.000119061 0.000001366 10 1 -0.000014712 0.000001537 -0.000007219 11 1 -0.000016202 0.000003704 0.000007812 12 1 -0.000049470 -0.000023312 0.000000867 13 6 0.000031110 -0.000069948 0.000001597 14 1 0.000043297 -0.000020844 0.000027492 15 1 0.000040098 -0.000022648 -0.000029062 16 7 -0.000070737 0.000069472 -0.000003074 17 6 0.000137454 -0.000073405 0.000006423 18 7 -0.000050251 -0.000008280 0.000001320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137454 RMS 0.000045246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281188 RMS 0.000047198 Search for a local minimum. Step number 4 out of a maximum of 95 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= -1.68D-06 DEPred=-2.91D-06 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.1435D-01 6.0686D-02 Trust test= 5.79D-01 RLast= 2.02D-02 DXMaxT set to 3.06D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00263 0.04644 Eigenvalues --- 0.04805 0.04827 0.04905 0.05409 0.05525 Eigenvalues --- 0.05785 0.05802 0.05811 0.05866 0.05891 Eigenvalues --- 0.05892 0.06254 0.13936 0.14274 0.14493 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16098 0.16349 Eigenvalues --- 0.23039 0.29123 0.29146 0.29550 0.32191 Eigenvalues --- 0.34197 0.34314 0.34559 0.34672 0.34673 Eigenvalues --- 0.34674 0.34722 0.34747 0.34749 0.34757 Eigenvalues --- 0.35239 0.37988 1.24762 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.74007134D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70733 0.28197 0.01070 Iteration 1 RMS(Cart)= 0.00138844 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00001 -0.00010 0.00015 0.00005 2.05919 R2 2.06066 0.00001 -0.00011 0.00014 0.00003 2.06069 R3 2.05933 -0.00001 -0.00012 0.00012 0.00001 2.05934 R4 2.86068 0.00001 -0.00006 0.00014 0.00008 2.86075 R5 2.05933 -0.00001 -0.00012 0.00012 0.00001 2.05934 R6 2.06066 0.00000 -0.00011 0.00014 0.00003 2.06069 R7 2.05914 0.00002 -0.00010 0.00015 0.00006 2.05919 R8 2.86069 0.00000 -0.00007 0.00012 0.00006 2.86075 R9 2.06052 0.00001 -0.00012 0.00015 0.00003 2.06055 R10 2.06052 0.00001 -0.00011 0.00015 0.00004 2.06055 R11 2.05931 -0.00002 -0.00014 0.00012 -0.00002 2.05929 R12 2.85614 0.00008 0.00002 0.00020 0.00021 2.85635 R13 2.06642 0.00001 -0.00009 0.00013 0.00005 2.06647 R14 2.06643 0.00001 -0.00009 0.00013 0.00004 2.06647 R15 2.88530 -0.00028 -0.00008 -0.00049 -0.00057 2.88473 R16 2.75882 -0.00004 -0.00013 0.00005 -0.00008 2.75874 R17 2.19131 0.00005 -0.00012 0.00018 0.00006 2.19137 A1 1.92468 0.00002 0.00015 -0.00005 0.00010 1.92478 A2 1.92386 0.00004 0.00014 0.00009 0.00022 1.92408 A3 1.90305 -0.00002 -0.00005 -0.00007 -0.00012 1.90293 A4 1.92130 0.00004 0.00014 0.00008 0.00022 1.92152 A5 1.90010 -0.00003 -0.00011 -0.00008 -0.00019 1.89991 A6 1.89026 -0.00006 -0.00029 0.00004 -0.00025 1.89001 A7 1.92130 0.00004 0.00014 0.00008 0.00022 1.92152 A8 1.92386 0.00004 0.00014 0.00009 0.00022 1.92408 A9 1.89025 -0.00006 -0.00029 0.00005 -0.00024 1.89001 A10 1.92467 0.00002 0.00016 -0.00005 0.00011 1.92478 A11 1.90009 -0.00003 -0.00010 -0.00008 -0.00018 1.89991 A12 1.90306 -0.00002 -0.00006 -0.00009 -0.00015 1.90291 A13 1.92532 0.00001 0.00002 0.00013 0.00015 1.92547 A14 1.91859 0.00003 0.00007 0.00012 0.00020 1.91879 A15 1.90374 -0.00001 0.00004 -0.00015 -0.00011 1.90364 A16 1.91859 0.00004 0.00007 0.00012 0.00020 1.91879 A17 1.90375 -0.00001 0.00004 -0.00015 -0.00011 1.90363 A18 1.89342 -0.00007 -0.00025 -0.00008 -0.00033 1.89309 A19 1.89746 0.00005 0.00017 0.00017 0.00034 1.89780 A20 1.88112 -0.00003 -0.00030 0.00011 -0.00020 1.88092 A21 1.92607 0.00010 0.00047 -0.00026 0.00021 1.92628 A22 1.88109 -0.00003 -0.00029 0.00014 -0.00015 1.88094 A23 1.92604 0.00010 0.00049 -0.00021 0.00028 1.92632 A24 1.95038 -0.00018 -0.00056 0.00008 -0.00048 1.94990 A25 1.91367 0.00001 0.00004 -0.00003 0.00002 1.91368 A26 1.91092 0.00002 0.00033 -0.00009 0.00024 1.91116 A27 1.92188 -0.00002 -0.00022 -0.00004 -0.00026 1.92162 A28 1.91092 0.00002 0.00033 -0.00008 0.00025 1.91117 A29 1.92193 -0.00003 -0.00024 -0.00011 -0.00036 1.92158 A30 1.88426 0.00001 -0.00024 0.00035 0.00012 1.88437 A31 3.12362 0.00003 0.00019 0.00005 0.00024 3.12386 A32 3.13154 0.00001 0.00004 0.00005 0.00009 3.13163 D1 1.05016 -0.00002 0.00085 0.00090 0.00174 1.05191 D2 -3.13624 0.00002 0.00148 0.00073 0.00221 -3.13403 D3 -1.06713 0.00003 0.00126 0.00108 0.00234 -1.06478 D4 -3.13247 -0.00002 0.00094 0.00074 0.00168 -3.13079 D5 -1.03569 0.00002 0.00157 0.00058 0.00215 -1.03354 D6 1.03342 0.00003 0.00135 0.00093 0.00228 1.03571 D7 -1.04355 -0.00002 0.00088 0.00081 0.00169 -1.04186 D8 1.05323 0.00002 0.00152 0.00064 0.00216 1.05539 D9 3.12235 0.00003 0.00130 0.00100 0.00229 3.12464 D10 1.04376 0.00002 -0.00098 -0.00108 -0.00206 1.04170 D11 -1.05303 -0.00002 -0.00161 -0.00091 -0.00252 -1.05554 D12 -3.12217 -0.00002 -0.00138 -0.00122 -0.00260 -3.12477 D13 3.13267 0.00002 -0.00103 -0.00100 -0.00203 3.13064 D14 1.03589 -0.00002 -0.00166 -0.00083 -0.00249 1.03340 D15 -1.03326 -0.00002 -0.00143 -0.00114 -0.00257 -1.03583 D16 -1.04996 0.00002 -0.00094 -0.00116 -0.00210 -1.05206 D17 3.13644 -0.00002 -0.00157 -0.00099 -0.00256 3.13388 D18 1.06730 -0.00003 -0.00134 -0.00130 -0.00264 1.06466 D19 1.04047 -0.00002 -0.00030 -0.00004 -0.00034 1.04013 D20 3.13894 0.00002 0.00015 -0.00017 -0.00002 3.13892 D21 -1.05186 -0.00001 -0.00009 -0.00015 -0.00024 -1.05209 D22 -3.13876 -0.00001 -0.00023 -0.00007 -0.00030 -3.13906 D23 -1.04030 0.00002 0.00023 -0.00020 0.00003 -1.04027 D24 1.05209 0.00000 -0.00002 -0.00018 -0.00019 1.05190 D25 -1.04915 -0.00002 -0.00027 -0.00005 -0.00032 -1.04946 D26 1.04932 0.00002 0.00019 -0.00019 0.00000 1.04932 D27 -3.14147 -0.00001 -0.00005 -0.00016 -0.00021 3.14150 D28 -3.10850 -0.00003 0.00019 0.00046 0.00064 -3.10786 D29 1.06234 0.00000 0.00043 0.00059 0.00102 1.06336 D30 -1.02310 -0.00001 0.00032 0.00054 0.00086 -1.02224 D31 -1.06341 0.00000 0.00007 0.00078 0.00086 -1.06255 D32 3.10743 0.00003 0.00032 0.00091 0.00124 3.10866 D33 1.02200 0.00002 0.00020 0.00086 0.00107 1.02306 D34 1.05561 -0.00001 0.00014 0.00066 0.00080 1.05642 D35 -1.05673 0.00002 0.00039 0.00079 0.00118 -1.05555 D36 3.14102 0.00001 0.00027 0.00074 0.00102 -3.14115 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004346 0.001800 NO RMS Displacement 0.001389 0.001200 NO Predicted change in Energy=-5.062925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580231 -0.888877 -1.237357 2 1 0 -0.371411 -1.419687 -1.233631 3 1 0 0.654801 -0.252788 -2.119942 4 1 0 1.407517 -1.597891 -1.215849 5 6 0 0.579689 -0.888688 1.237402 6 1 0 1.406892 -1.597811 1.216289 7 1 0 0.654020 -0.252484 2.119923 8 1 0 -0.372022 -1.419376 1.233404 9 6 0 1.978544 0.728937 0.000205 10 1 0 2.034603 1.349227 -0.894815 11 1 0 2.034149 1.349473 0.895085 12 1 0 2.791011 0.002708 0.000511 13 6 0 -0.463084 1.006285 -0.000312 14 1 0 -0.344727 1.632587 0.888251 15 1 0 -0.344871 1.631956 -0.889337 16 7 0 0.666143 -0.020919 -0.000022 17 6 0 -1.775338 0.366609 0.000054 18 7 0 -2.807200 -0.162523 0.000322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089677 0.000000 3 H 1.090470 1.788941 0.000000 4 H 1.089755 1.787920 1.786972 0.000000 5 C 2.474760 2.700474 3.417860 2.684532 0.000000 6 H 2.684462 3.032523 3.674937 2.432138 1.089755 7 H 3.417861 3.695971 4.239865 3.674950 1.090470 8 H 2.700533 2.467036 3.695974 3.032733 1.089679 9 C 2.470661 3.414854 2.685350 2.686818 2.470660 10 H 2.691031 3.683828 2.443613 3.030150 3.416342 11 H 3.416343 4.241038 3.682421 3.679085 2.691097 12 H 2.686036 3.680656 3.020760 2.440390 2.685969 13 C 2.492073 2.723017 2.706984 3.429054 2.492034 14 H 3.425133 3.717455 3.688213 4.234806 2.708003 15 H 2.707680 3.071118 2.462923 3.689090 3.425124 16 N 1.513846 2.134212 2.132592 2.124785 1.513842 17 C 2.942131 2.585313 3.283840 3.932969 2.941590 18 N 3.678876 3.006022 4.060679 4.615538 3.678138 6 7 8 9 10 6 H 0.000000 7 H 1.786974 0.000000 8 H 1.787923 1.788943 0.000000 9 C 2.686894 2.685285 3.414849 0.000000 10 H 3.679105 3.682409 4.241030 1.090396 0.000000 11 H 3.030364 2.443614 3.683836 1.090397 1.789900 12 H 2.440402 3.020556 3.680642 1.089729 1.785182 13 C 3.429029 2.706994 2.722899 2.457330 2.675105 14 H 3.689342 2.463332 3.071540 2.646280 2.986776 15 H 4.234823 3.688434 3.717176 2.646693 2.396218 16 N 2.124784 2.132590 2.134200 1.511517 2.133223 17 C 3.932525 3.283124 2.584607 3.771327 4.035094 18 N 4.614888 4.059661 3.005040 4.868064 5.150701 11 12 13 14 15 11 H 0.000000 12 H 1.785183 0.000000 13 C 2.675011 3.405334 0.000000 14 H 2.395674 3.643822 1.093529 0.000000 15 H 2.987255 3.644177 1.093529 1.777588 0.000000 16 N 2.133221 2.124999 1.526532 2.131893 2.131906 17 C 4.034761 4.580825 1.459861 2.106713 2.106740 18 N 5.150281 5.600648 2.619349 3.174052 3.174068 16 17 18 16 N 0.000000 17 C 2.472045 0.000000 18 N 3.476228 1.159621 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586247 -0.886960 -1.237393 2 1 0 -0.362189 -1.423478 -1.233667 3 1 0 0.656993 -0.250435 -2.119977 4 1 0 1.417778 -1.590991 -1.215884 5 6 0 0.585703 -0.886774 1.237367 6 1 0 1.417152 -1.590914 1.216254 7 1 0 0.656211 -0.250135 2.119888 8 1 0 -0.362802 -1.423171 1.233369 9 6 0 1.974815 0.739226 0.000170 10 1 0 2.027146 1.359842 -0.894850 11 1 0 2.026690 1.360085 0.895050 12 1 0 2.791629 0.017892 0.000475 13 6 0 -0.468436 1.001899 -0.000347 14 1 0 -0.353844 1.628901 0.888215 15 1 0 -0.353984 1.628269 -0.889372 16 7 0 0.666942 -0.018502 -0.000058 17 6 0 -1.776823 0.354351 0.000018 18 7 0 -2.805487 -0.180971 0.000286 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766978 1.7564664 1.7397067 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9070289370 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000110 0.000228 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763808 A.U. after 9 cycles NFock= 9 Conv=0.55D-09 -V/T= 2.0099 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 -0.000002121 -0.000026225 -0.000033573 2 1 0.000002878 0.000003456 0.000002833 3 1 -0.000002192 -0.000000189 0.000009142 4 1 -0.000008886 0.000010345 0.000005042 5 6 0.000002642 -0.000032497 0.000036202 6 1 -0.000007506 0.000011527 -0.000004546 7 1 -0.000003038 0.000000263 -0.000008593 8 1 0.000007552 0.000003144 -0.000000918 9 6 0.000043754 0.000031549 -0.000001007 10 1 -0.000003955 -0.000004345 0.000008290 11 1 -0.000002761 -0.000006012 -0.000008743 12 1 -0.000018607 -0.000000432 -0.000000702 13 6 0.000051630 -0.000020588 0.000001855 14 1 -0.000000964 0.000001503 -0.000002422 15 1 -0.000000621 0.000002222 0.000003335 16 7 -0.000051616 0.000031080 0.000002481 17 6 -0.000026377 -0.000021561 -0.000009410 18 7 0.000020190 0.000016759 0.000000733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051630 RMS 0.000017772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047667 RMS 0.000009206 Search for a local minimum. Step number 5 out of a maximum of 95 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= -5.26D-07 DEPred=-5.06D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.01D-02 DXMaxT set to 3.06D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00305 0.04687 Eigenvalues --- 0.04827 0.04829 0.04920 0.05361 0.05558 Eigenvalues --- 0.05788 0.05801 0.05813 0.05869 0.05894 Eigenvalues --- 0.05895 0.06262 0.13835 0.14296 0.14559 Eigenvalues --- 0.15828 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16018 0.16241 Eigenvalues --- 0.22695 0.28286 0.29140 0.30001 0.30351 Eigenvalues --- 0.34236 0.34314 0.34645 0.34672 0.34674 Eigenvalues --- 0.34679 0.34738 0.34749 0.34749 0.34775 Eigenvalues --- 0.34927 0.38073 1.25456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.56352090D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87657 0.07472 0.04579 0.00292 Iteration 1 RMS(Cart)= 0.00054209 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 -0.00002 0.00002 0.00000 2.05919 R2 2.06069 -0.00001 -0.00002 0.00001 -0.00001 2.06068 R3 2.05934 -0.00001 -0.00002 -0.00001 -0.00003 2.05931 R4 2.86075 0.00002 -0.00001 0.00009 0.00008 2.86083 R5 2.05934 -0.00001 -0.00002 -0.00001 -0.00003 2.05931 R6 2.06069 -0.00001 -0.00002 0.00001 -0.00001 2.06068 R7 2.05919 -0.00001 -0.00002 0.00001 -0.00001 2.05918 R8 2.86075 0.00003 -0.00001 0.00011 0.00010 2.86085 R9 2.06055 -0.00001 -0.00002 0.00001 -0.00002 2.06053 R10 2.06055 -0.00001 -0.00002 0.00000 -0.00002 2.06053 R11 2.05929 -0.00001 -0.00002 -0.00001 -0.00003 2.05926 R12 2.85635 0.00003 -0.00002 0.00012 0.00010 2.85646 R13 2.06647 0.00000 -0.00002 0.00002 0.00000 2.06647 R14 2.06647 0.00000 -0.00002 0.00002 0.00000 2.06647 R15 2.88473 -0.00005 0.00007 -0.00025 -0.00019 2.88454 R16 2.75874 0.00001 -0.00001 0.00003 0.00001 2.75875 R17 2.19137 -0.00003 -0.00003 0.00002 -0.00001 2.19136 A1 1.92478 0.00000 0.00002 0.00001 0.00003 1.92481 A2 1.92408 0.00000 0.00000 0.00004 0.00004 1.92412 A3 1.90293 0.00000 0.00000 -0.00003 -0.00003 1.90290 A4 1.92152 0.00001 0.00000 0.00005 0.00005 1.92157 A5 1.89991 -0.00001 0.00000 -0.00005 -0.00005 1.89986 A6 1.89001 -0.00001 -0.00002 -0.00003 -0.00005 1.88995 A7 1.92152 0.00001 0.00000 0.00004 0.00005 1.92157 A8 1.92408 0.00000 0.00000 0.00004 0.00004 1.92412 A9 1.89001 -0.00001 -0.00002 -0.00004 -0.00006 1.88995 A10 1.92478 0.00000 0.00002 0.00001 0.00002 1.92481 A11 1.89991 -0.00001 0.00000 -0.00005 -0.00005 1.89986 A12 1.90291 0.00000 0.00000 0.00000 0.00000 1.90292 A13 1.92547 0.00000 -0.00001 0.00004 0.00003 1.92550 A14 1.91879 0.00001 -0.00001 0.00007 0.00006 1.91885 A15 1.90364 0.00000 0.00001 -0.00003 -0.00002 1.90362 A16 1.91879 0.00001 -0.00001 0.00007 0.00006 1.91885 A17 1.90363 0.00000 0.00001 -0.00003 -0.00001 1.90362 A18 1.89309 -0.00002 -0.00001 -0.00011 -0.00012 1.89296 A19 1.89780 0.00000 -0.00001 0.00001 0.00000 1.89780 A20 1.88092 0.00000 -0.00003 0.00006 0.00003 1.88095 A21 1.92628 0.00000 0.00006 -0.00001 0.00005 1.92633 A22 1.88094 0.00000 -0.00004 0.00002 -0.00001 1.88092 A23 1.92632 0.00000 0.00005 -0.00009 -0.00004 1.92628 A24 1.94990 0.00000 -0.00003 0.00001 -0.00002 1.94988 A25 1.91368 0.00000 0.00001 0.00000 0.00001 1.91369 A26 1.91116 0.00001 0.00002 0.00000 0.00002 1.91118 A27 1.92162 0.00000 0.00000 -0.00004 -0.00004 1.92157 A28 1.91117 0.00000 0.00002 -0.00001 0.00001 1.91118 A29 1.92158 0.00001 0.00001 0.00004 0.00005 1.92163 A30 1.88437 -0.00001 -0.00005 0.00001 -0.00005 1.88433 A31 3.12386 0.00001 -0.00001 0.00020 0.00019 3.12405 A32 3.13163 0.00000 -0.00001 0.00008 0.00007 3.13170 D1 1.05191 0.00000 -0.00007 0.00003 -0.00005 1.05186 D2 -3.13403 0.00000 -0.00003 0.00002 -0.00001 -3.13404 D3 -1.06478 0.00000 -0.00008 0.00000 -0.00008 -1.06487 D4 -3.13079 0.00000 -0.00005 -0.00001 -0.00006 -3.13085 D5 -1.03354 0.00000 -0.00001 -0.00002 -0.00002 -1.03356 D6 1.03571 0.00000 -0.00006 -0.00003 -0.00009 1.03562 D7 -1.04186 0.00000 -0.00006 0.00001 -0.00005 -1.04191 D8 1.05539 0.00000 -0.00002 0.00000 -0.00002 1.05538 D9 3.12464 0.00000 -0.00007 -0.00002 -0.00009 3.12455 D10 1.04170 0.00000 0.00009 0.00030 0.00039 1.04209 D11 -1.05554 0.00000 0.00005 0.00030 0.00035 -1.05519 D12 -3.12477 0.00000 0.00009 0.00028 0.00037 -3.12440 D13 3.13064 0.00000 0.00008 0.00030 0.00038 3.13102 D14 1.03340 0.00000 0.00003 0.00031 0.00034 1.03374 D15 -1.03583 0.00000 0.00008 0.00028 0.00036 -1.03547 D16 -1.05206 0.00000 0.00010 0.00028 0.00038 -1.05168 D17 3.13388 0.00000 0.00006 0.00028 0.00034 3.13422 D18 1.06466 0.00000 0.00011 0.00025 0.00036 1.06502 D19 1.04013 0.00000 -0.00001 0.00014 0.00013 1.04026 D20 3.13892 0.00000 0.00003 0.00014 0.00016 3.13908 D21 -1.05209 0.00000 0.00001 0.00019 0.00020 -1.05189 D22 -3.13906 0.00000 0.00000 0.00015 0.00015 -3.13891 D23 -1.04027 0.00000 0.00003 0.00014 0.00018 -1.04009 D24 1.05190 0.00000 0.00002 0.00020 0.00022 1.05212 D25 -1.04946 0.00000 0.00000 0.00015 0.00014 -1.04932 D26 1.04932 0.00000 0.00003 0.00014 0.00017 1.04949 D27 3.14150 0.00000 0.00002 0.00019 0.00021 -3.14148 D28 -3.10786 0.00000 -0.00005 -0.00085 -0.00089 -3.10875 D29 1.06336 0.00000 -0.00006 -0.00085 -0.00091 1.06245 D30 -1.02224 0.00000 -0.00005 -0.00087 -0.00092 -1.02316 D31 -1.06255 0.00000 -0.00009 -0.00079 -0.00089 -1.06344 D32 3.10866 0.00000 -0.00010 -0.00080 -0.00090 3.10776 D33 1.02306 0.00000 -0.00010 -0.00082 -0.00091 1.02215 D34 1.05642 -0.00001 -0.00007 -0.00088 -0.00096 1.05546 D35 -1.05555 -0.00001 -0.00008 -0.00089 -0.00097 -1.05652 D36 -3.14115 -0.00001 -0.00008 -0.00090 -0.00098 3.14105 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002945 0.001800 NO RMS Displacement 0.000542 0.001200 YES Predicted change in Energy=-3.026961D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579927 -0.888969 -1.237204 2 1 0 -0.371709 -1.419781 -1.233196 3 1 0 0.654263 -0.252880 -2.119799 4 1 0 1.407239 -1.597932 -1.215817 5 6 0 0.579926 -0.888657 1.237640 6 1 0 1.407350 -1.597498 1.216525 7 1 0 0.654080 -0.252322 2.120073 8 1 0 -0.371625 -1.419619 1.233687 9 6 0 1.978565 0.728977 0.000015 10 1 0 2.034336 1.349327 -0.894971 11 1 0 2.034409 1.349421 0.894930 12 1 0 2.790943 0.002675 0.000020 13 6 0 -0.462995 1.006241 -0.000071 14 1 0 -0.345030 1.632036 0.888902 15 1 0 -0.344372 1.632418 -0.888687 16 7 0 0.666129 -0.020929 0.000105 17 6 0 -1.775261 0.366573 -0.000733 18 7 0 -2.807229 -0.162342 -0.001237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089674 0.000000 3 H 1.090463 1.788950 0.000000 4 H 1.089739 1.787931 1.786987 0.000000 5 C 2.474844 2.700506 3.417914 2.684580 0.000000 6 H 2.684666 3.032783 3.675078 2.432342 1.089739 7 H 3.417913 3.695892 4.239872 3.675062 1.090463 8 H 2.700434 2.466884 3.695889 3.032528 1.089672 9 C 2.470759 3.414932 2.685411 2.686851 2.470759 10 H 2.691170 3.683940 2.443742 3.030269 3.416418 11 H 3.416417 4.241086 3.682494 3.679060 2.691090 12 H 2.685953 3.680567 3.020653 2.440254 2.686033 13 C 2.491988 2.722960 2.706824 3.428926 2.492038 14 H 3.425104 3.717203 3.688330 4.234735 2.707592 15 H 2.707985 3.071702 2.463180 3.689216 3.425115 16 N 1.513889 2.134228 2.132589 2.124771 1.513894 17 C 2.941455 2.584567 3.282796 3.932432 2.942121 18 N 3.678102 3.005102 4.059364 4.614961 3.679017 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 H 1.787928 1.788947 0.000000 9 C 2.686758 2.685490 3.414938 0.000000 10 H 3.679036 3.682509 4.241096 1.090387 0.000000 11 H 3.030009 2.443740 3.683930 1.090386 1.789901 12 H 2.440239 3.020899 3.680583 1.089712 1.785199 13 C 3.428958 2.706815 2.723105 2.457253 2.674924 14 H 3.688910 2.462682 3.071185 2.646645 2.987224 15 H 4.234714 3.688060 3.717545 2.646136 2.395502 16 N 2.124772 2.132593 2.134243 1.511571 2.133249 17 C 3.932977 3.283679 2.585435 3.771280 4.034662 18 N 4.615766 4.060629 3.006318 4.868088 5.150209 11 12 13 14 15 11 H 0.000000 12 H 1.785198 0.000000 13 C 2.675039 3.405181 0.000000 14 H 2.396172 3.644071 1.093530 0.000000 15 H 2.986633 3.643633 1.093530 1.777589 0.000000 16 N 2.133251 2.124945 1.526434 2.131829 2.131811 17 C 4.035070 4.580681 1.459868 2.106753 2.106720 18 N 5.150729 5.600604 2.619355 3.174045 3.174019 16 17 18 16 N 0.000000 17 C 2.471952 0.000000 18 N 3.476236 1.159616 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.585475 -0.886774 -1.237478 2 1 0 -0.362947 -1.423307 -1.233230 3 1 0 0.655643 -0.250049 -2.119955 4 1 0 1.417048 -1.590749 -1.216569 5 6 0 0.586417 -0.887027 1.237366 6 1 0 1.418086 -1.590869 1.215774 7 1 0 0.657076 -0.250457 2.119917 8 1 0 -0.361921 -1.423706 1.233654 9 6 0 1.974821 0.739280 -0.000419 10 1 0 2.026514 1.360158 -0.895283 11 1 0 2.027270 1.359845 0.894618 12 1 0 2.791556 0.017882 -0.000890 13 6 0 -0.468365 1.001840 0.000488 14 1 0 -0.353829 1.628132 0.889560 15 1 0 -0.353853 1.628922 -0.888029 16 7 0 0.666923 -0.018513 -0.000001 17 6 0 -1.776756 0.354285 0.000178 18 7 0 -2.805522 -0.180833 -0.000054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766068 1.7564662 1.7397247 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9071592467 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000102 -0.000102 0.000004 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763821 A.U. after 9 cycles NFock= 9 Conv=0.19D-09 -V/T= 2.0099 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 0.000008795 -0.000012420 -0.000008860 2 1 0.000005922 0.000002490 -0.000000185 3 1 -0.000001080 -0.000001565 0.000002594 4 1 -0.000002179 0.000002535 -0.000000649 5 6 0.000002747 -0.000004456 0.000005612 6 1 -0.000003847 0.000001048 0.000000023 7 1 -0.000000014 -0.000002100 -0.000003275 8 1 0.000000160 0.000002847 -0.000002222 9 6 0.000014952 -0.000001426 0.000001220 10 1 -0.000000431 -0.000003916 0.000003766 11 1 -0.000001859 -0.000001892 -0.000003216 12 1 -0.000001433 0.000002555 0.000000874 13 6 0.000028158 -0.000013033 -0.000001510 14 1 -0.000005059 0.000003839 -0.000004555 15 1 -0.000005717 0.000003145 0.000003133 16 7 -0.000026130 0.000015985 -0.000002989 17 6 -0.000028174 -0.000000408 0.000010774 18 7 0.000015189 0.000006772 -0.000000534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028174 RMS 0.000008577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016162 RMS 0.000004611 Search for a local minimum. Step number 6 out of a maximum of 95 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 6 DE= -1.28D-08 DEPred=-3.03D-08 R= 4.24D-01 Trust test= 4.24D-01 RLast= 3.06D-03 DXMaxT set to 3.06D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00270 0.00472 0.04693 Eigenvalues --- 0.04727 0.04828 0.05000 0.05445 0.05749 Eigenvalues --- 0.05796 0.05812 0.05859 0.05871 0.05895 Eigenvalues --- 0.05956 0.06280 0.12761 0.14268 0.14736 Eigenvalues --- 0.14884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16087 0.16475 Eigenvalues --- 0.20708 0.27068 0.29267 0.29462 0.30898 Eigenvalues --- 0.34263 0.34315 0.34578 0.34672 0.34673 Eigenvalues --- 0.34676 0.34709 0.34746 0.34749 0.34785 Eigenvalues --- 0.34823 0.38300 1.26060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.81172539D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.66936 0.36171 -0.02238 -0.00908 0.00040 Iteration 1 RMS(Cart)= 0.00034937 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 -0.00001 0.00001 -0.00002 -0.00001 2.05917 R2 2.06068 0.00000 0.00001 -0.00002 -0.00001 2.06067 R3 2.05931 0.00000 0.00001 -0.00003 -0.00001 2.05929 R4 2.86083 0.00001 -0.00002 0.00007 0.00005 2.86088 R5 2.05931 0.00000 0.00001 -0.00003 -0.00001 2.05929 R6 2.06068 0.00000 0.00001 -0.00002 -0.00001 2.06067 R7 2.05918 0.00000 0.00001 -0.00002 -0.00001 2.05917 R8 2.86085 0.00000 -0.00003 0.00006 0.00003 2.86088 R9 2.06053 -0.00001 0.00001 -0.00002 -0.00001 2.06052 R10 2.06053 0.00000 0.00001 -0.00002 -0.00001 2.06052 R11 2.05926 0.00000 0.00001 -0.00003 -0.00002 2.05924 R12 2.85646 0.00001 -0.00003 0.00008 0.00005 2.85651 R13 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R14 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R15 2.88454 0.00000 0.00005 -0.00014 -0.00008 2.88446 R16 2.75875 0.00001 -0.00001 0.00003 0.00002 2.75878 R17 2.19136 -0.00002 0.00001 -0.00002 -0.00001 2.19135 A1 1.92481 0.00000 -0.00001 0.00001 0.00000 1.92481 A2 1.92412 0.00000 -0.00001 0.00002 0.00001 1.92414 A3 1.90290 0.00000 0.00000 0.00000 0.00000 1.90290 A4 1.92157 0.00000 -0.00001 0.00003 0.00001 1.92159 A5 1.89986 0.00000 0.00001 -0.00002 -0.00002 1.89985 A6 1.88995 0.00000 0.00002 -0.00003 -0.00002 1.88994 A7 1.92157 0.00000 -0.00001 0.00003 0.00002 1.92159 A8 1.92412 0.00000 -0.00001 0.00002 0.00001 1.92414 A9 1.88995 0.00000 0.00002 -0.00003 -0.00001 1.88994 A10 1.92481 0.00000 -0.00001 0.00001 0.00001 1.92481 A11 1.89986 0.00000 0.00001 -0.00002 -0.00001 1.89985 A12 1.90292 0.00000 -0.00001 -0.00001 -0.00002 1.90290 A13 1.92550 0.00000 0.00000 0.00001 0.00000 1.92550 A14 1.91885 0.00000 -0.00001 0.00003 0.00002 1.91887 A15 1.90362 0.00000 0.00000 -0.00001 -0.00001 1.90360 A16 1.91885 0.00000 -0.00001 0.00003 0.00002 1.91887 A17 1.90362 0.00000 0.00000 -0.00001 -0.00002 1.90360 A18 1.89296 0.00000 0.00003 -0.00006 -0.00002 1.89294 A19 1.89780 -0.00001 0.00001 -0.00005 -0.00004 1.89776 A20 1.88095 0.00001 -0.00001 0.00003 0.00002 1.88097 A21 1.92633 -0.00001 -0.00002 -0.00004 -0.00006 1.92627 A22 1.88092 0.00001 0.00000 0.00005 0.00005 1.88097 A23 1.92628 -0.00001 0.00001 -0.00002 -0.00001 1.92627 A24 1.94988 0.00001 0.00001 0.00003 0.00003 1.94992 A25 1.91369 0.00000 0.00000 -0.00001 -0.00001 1.91368 A26 1.91118 -0.00001 -0.00001 -0.00001 -0.00002 1.91116 A27 1.92157 0.00001 0.00001 0.00004 0.00006 1.92163 A28 1.91118 0.00000 -0.00001 -0.00001 -0.00002 1.91116 A29 1.92163 0.00000 -0.00002 0.00001 0.00000 1.92162 A30 1.88433 0.00000 0.00003 -0.00003 0.00000 1.88433 A31 3.12405 0.00000 -0.00007 0.00008 0.00001 3.12407 A32 3.13170 0.00000 -0.00003 0.00004 0.00001 3.13171 D1 1.05186 0.00000 0.00004 -0.00021 -0.00017 1.05169 D2 -3.13404 0.00000 0.00003 -0.00024 -0.00021 -3.13425 D3 -1.06487 0.00000 0.00006 -0.00025 -0.00019 -1.06506 D4 -3.13085 0.00000 0.00004 -0.00022 -0.00017 -3.13102 D5 -1.03356 0.00000 0.00003 -0.00024 -0.00021 -1.03378 D6 1.03562 0.00000 0.00006 -0.00026 -0.00020 1.03542 D7 -1.04191 0.00000 0.00004 -0.00022 -0.00017 -1.04208 D8 1.05538 0.00000 0.00003 -0.00024 -0.00021 1.05516 D9 3.12455 0.00000 0.00006 -0.00026 -0.00020 3.12436 D10 1.04209 -0.00001 -0.00016 0.00011 -0.00005 1.04204 D11 -1.05519 0.00000 -0.00014 0.00014 0.00000 -1.05520 D12 -3.12440 0.00000 -0.00016 0.00017 0.00001 -3.12439 D13 3.13102 0.00000 -0.00016 0.00012 -0.00004 3.13098 D14 1.03374 0.00000 -0.00014 0.00014 0.00001 1.03374 D15 -1.03547 0.00000 -0.00015 0.00018 0.00002 -1.03545 D16 -1.05168 -0.00001 -0.00016 0.00011 -0.00005 -1.05173 D17 3.13422 0.00000 -0.00014 0.00014 0.00000 3.13422 D18 1.06502 0.00000 -0.00016 0.00017 0.00001 1.06503 D19 1.04026 0.00000 -0.00004 -0.00003 -0.00008 1.04019 D20 3.13908 0.00000 -0.00006 -0.00005 -0.00011 3.13897 D21 -1.05189 0.00000 -0.00007 -0.00006 -0.00013 -1.05202 D22 -3.13891 0.00000 -0.00005 -0.00004 -0.00009 -3.13900 D23 -1.04009 0.00000 -0.00007 -0.00006 -0.00012 -1.04022 D24 1.05212 -0.00001 -0.00008 -0.00006 -0.00014 1.05198 D25 -1.04932 0.00000 -0.00005 -0.00003 -0.00008 -1.04940 D26 1.04949 0.00000 -0.00006 -0.00006 -0.00012 1.04937 D27 -3.14148 0.00000 -0.00007 -0.00006 -0.00014 3.14157 D28 -3.10875 0.00000 0.00031 0.00028 0.00059 -3.10816 D29 1.06245 0.00000 0.00032 0.00026 0.00057 1.06303 D30 -1.02316 0.00000 0.00032 0.00028 0.00060 -1.02256 D31 -1.06344 0.00000 0.00032 0.00027 0.00059 -1.06285 D32 3.10776 0.00000 0.00032 0.00025 0.00057 3.10833 D33 1.02215 0.00000 0.00033 0.00027 0.00059 1.02274 D34 1.05546 0.00001 0.00034 0.00030 0.00063 1.05609 D35 -1.05652 0.00001 0.00034 0.00027 0.00061 -1.05591 D36 3.14105 0.00001 0.00035 0.00029 0.00064 -3.14150 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001934 0.001800 NO RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-1.280783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580110 -0.888952 -1.237344 2 1 0 -0.371430 -1.419924 -1.233400 3 1 0 0.654375 -0.252806 -2.119899 4 1 0 1.407545 -1.597759 -1.215934 5 6 0 0.579754 -0.888719 1.237525 6 1 0 1.407174 -1.597555 1.216468 7 1 0 0.653800 -0.252412 2.119981 8 1 0 -0.371801 -1.419665 1.233422 9 6 0 1.978574 0.728977 0.000139 10 1 0 2.034507 1.349273 -0.894865 11 1 0 2.034238 1.349464 0.895028 12 1 0 2.790922 0.002655 0.000338 13 6 0 -0.462971 1.006227 -0.000229 14 1 0 -0.344769 1.632371 0.888466 15 1 0 -0.344631 1.632097 -0.889098 16 7 0 0.666107 -0.020928 0.000022 17 6 0 -1.775279 0.366618 -0.000227 18 7 0 -2.807279 -0.162224 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 H 1.090458 1.788944 0.000000 4 H 1.089732 1.787927 1.786986 0.000000 5 C 2.474869 2.700445 3.417930 2.684666 0.000000 6 H 2.684650 3.032629 3.675105 2.432401 1.089732 7 H 3.417930 3.695856 4.239880 3.675108 1.090458 8 H 2.700459 2.466823 3.695856 3.032677 1.089668 9 C 2.470781 3.414955 2.685509 2.686747 2.470782 10 H 2.691136 3.683965 2.443794 3.030044 3.416431 11 H 3.416431 4.241103 3.682536 3.678998 2.691150 12 H 2.685984 3.680532 3.020844 2.440159 2.685971 13 C 2.492023 2.723106 2.706774 3.428923 2.492013 14 H 3.425134 3.717464 3.688149 4.234719 2.707855 15 H 2.707786 3.071497 2.462872 3.689026 3.425132 16 N 1.513914 2.134245 2.132596 2.124776 1.513913 17 C 2.941900 2.585197 3.283278 3.932822 2.941783 18 N 3.678727 3.005981 4.060089 4.615569 3.678557 6 7 8 9 10 6 H 0.000000 7 H 1.786986 0.000000 8 H 1.787927 1.788945 0.000000 9 C 2.686764 2.685495 3.414954 0.000000 10 H 3.679004 3.682532 4.241101 1.090380 0.000000 11 H 3.030091 2.443793 3.683966 1.090380 1.789893 12 H 2.440164 3.020800 3.680530 1.089703 1.785199 13 C 3.428917 2.706776 2.723078 2.457236 2.674967 14 H 3.689080 2.462961 3.071587 2.646350 2.986866 15 H 4.234723 3.688197 3.717402 2.646441 2.395896 16 N 2.124776 2.132596 2.134242 1.511598 2.133259 17 C 3.932726 3.283125 2.585043 3.771302 4.034905 18 N 4.615420 4.059855 3.005755 4.868124 5.150526 11 12 13 14 15 11 H 0.000000 12 H 1.785199 0.000000 13 C 2.674948 3.405140 0.000000 14 H 2.395778 3.643804 1.093529 0.000000 15 H 2.986972 3.643881 1.093530 1.777565 0.000000 16 N 2.133259 2.124946 1.526390 2.131807 2.131811 17 C 4.034834 4.580684 1.459881 2.106720 2.106723 18 N 5.150431 5.600629 2.619362 3.174001 3.174010 16 17 18 16 N 0.000000 17 C 2.471954 0.000000 18 N 3.476259 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586165 -0.887031 -1.237314 2 1 0 -0.362144 -1.423753 -1.233370 3 1 0 0.656578 -0.250447 -2.119869 4 1 0 1.417875 -1.590817 -1.215904 5 6 0 0.585808 -0.886800 1.237555 6 1 0 1.417503 -1.590615 1.216498 7 1 0 0.656001 -0.250056 2.120011 8 1 0 -0.362516 -1.423495 1.233452 9 6 0 1.974811 0.739333 0.000169 10 1 0 2.026988 1.359956 -0.894835 11 1 0 2.026718 1.360145 0.895058 12 1 0 2.791540 0.017940 0.000368 13 6 0 -0.468368 1.001800 -0.000199 14 1 0 -0.353958 1.628648 0.888496 15 1 0 -0.353818 1.628375 -0.889068 16 7 0 0.666906 -0.018503 0.000052 17 6 0 -1.776781 0.354260 -0.000197 18 7 0 -2.805561 -0.180819 -0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765563 1.7564345 1.7396945 Standard basis: 6-31G(d,p) (6D, 7F) There are 160 symmetry adapted cartesian basis functions of A symmetry. There are 160 symmetry adapted basis functions of A symmetry. 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058486045 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NitrileFunctionalised\JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000107 0.000133 -0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137727. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -V/T= 2.0099 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 0.000002074 0.000002679 0.000003807 2 1 -0.000000606 0.000001414 0.000000726 3 1 0.000000457 -0.000001059 -0.000000082 4 1 -0.000000132 -0.000001842 -0.000000769 5 6 0.000003177 0.000001148 -0.000003187 6 1 0.000000171 -0.000001550 0.000000879 7 1 0.000000246 -0.000000966 0.000000213 8 1 0.000000435 0.000001329 -0.000000258 9 6 -0.000000555 -0.000008507 -0.000000238 10 1 -0.000000011 -0.000000616 -0.000000218 11 1 0.000000243 -0.000000964 0.000000131 12 1 0.000003638 0.000001046 -0.000000137 13 6 0.000006705 -0.000004440 -0.000000303 14 1 -0.000002535 0.000001832 -0.000001507 15 1 -0.000002028 0.000002081 0.000001802 16 7 -0.000005379 0.000003751 0.000000373 17 6 -0.000010563 0.000003809 -0.000000900 18 7 0.000004663 0.000000857 -0.000000332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010563 RMS 0.000002827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006022 RMS 0.000001968 Search for a local minimum. Step number 7 out of a maximum of 95 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 6 7 DE= -9.95D-09 DEPred=-1.28D-08 R= 7.77D-01 Trust test= 7.77D-01 RLast= 1.93D-03 DXMaxT set to 3.06D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00298 0.00530 0.04605 Eigenvalues --- 0.04823 0.04877 0.05013 0.05427 0.05759 Eigenvalues --- 0.05796 0.05813 0.05831 0.05870 0.05895 Eigenvalues --- 0.05941 0.06283 0.12216 0.14267 0.14621 Eigenvalues --- 0.14995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16076 0.16148 0.16577 Eigenvalues --- 0.20889 0.28502 0.29282 0.29413 0.30898 Eigenvalues --- 0.34277 0.34315 0.34596 0.34673 0.34676 Eigenvalues --- 0.34678 0.34734 0.34749 0.34762 0.34807 Eigenvalues --- 0.34901 0.38105 1.25673 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.05837976D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.80083 0.14508 0.06769 -0.00292 -0.01068 Iteration 1 RMS(Cart)= 0.00007691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00000 0.00001 -0.00001 0.00000 2.05917 R2 2.06067 0.00000 0.00001 -0.00001 0.00000 2.06067 R3 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05930 R4 2.86088 0.00000 -0.00001 0.00000 -0.00001 2.86087 R5 2.05929 0.00000 0.00001 -0.00001 0.00000 2.05930 R6 2.06067 0.00000 0.00001 -0.00001 0.00000 2.06067 R7 2.05917 0.00000 0.00001 -0.00001 0.00000 2.05917 R8 2.86088 0.00000 -0.00001 0.00000 -0.00001 2.86087 R9 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06052 R10 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06052 R11 2.05924 0.00000 0.00001 -0.00001 0.00000 2.05924 R12 2.85651 0.00000 -0.00001 0.00001 0.00000 2.85651 R13 2.06647 0.00000 0.00000 -0.00001 0.00000 2.06647 R14 2.06647 0.00000 0.00000 -0.00001 0.00000 2.06647 R15 2.88446 0.00000 0.00003 -0.00003 0.00000 2.88445 R16 2.75878 0.00000 0.00000 0.00002 0.00001 2.75879 R17 2.19135 0.00000 0.00001 -0.00001 0.00000 2.19134 A1 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A2 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A3 1.90290 0.00000 0.00000 -0.00001 -0.00001 1.90289 A4 1.92159 0.00000 -0.00001 0.00000 0.00000 1.92159 A5 1.89985 0.00000 0.00000 0.00000 0.00001 1.89985 A6 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A7 1.92159 0.00000 -0.00001 0.00000 0.00000 1.92159 A8 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A9 1.88994 0.00000 0.00001 0.00000 0.00001 1.88995 A10 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A11 1.89985 0.00000 0.00000 0.00000 0.00001 1.89985 A12 1.90290 0.00000 0.00000 -0.00001 -0.00001 1.90289 A13 1.92550 0.00000 0.00000 -0.00001 -0.00001 1.92549 A14 1.91887 0.00000 -0.00001 0.00000 -0.00001 1.91886 A15 1.90360 0.00000 0.00000 -0.00001 -0.00001 1.90360 A16 1.91887 0.00000 -0.00001 0.00000 -0.00001 1.91886 A17 1.90360 0.00000 0.00000 -0.00001 -0.00001 1.90360 A18 1.89294 0.00001 0.00001 0.00002 0.00003 1.89298 A19 1.89776 0.00000 0.00001 -0.00003 -0.00003 1.89774 A20 1.88097 0.00000 0.00000 0.00003 0.00003 1.88100 A21 1.92627 0.00000 0.00000 -0.00002 -0.00002 1.92625 A22 1.88097 0.00000 0.00000 0.00003 0.00002 1.88100 A23 1.92627 0.00000 -0.00001 -0.00002 -0.00002 1.92625 A24 1.94992 0.00001 0.00001 0.00001 0.00002 1.94994 A25 1.91368 0.00000 0.00000 -0.00002 -0.00001 1.91366 A26 1.91116 0.00000 -0.00001 -0.00001 -0.00002 1.91115 A27 1.92163 0.00000 0.00000 0.00001 0.00001 1.92164 A28 1.91116 0.00000 -0.00001 -0.00001 -0.00002 1.91115 A29 1.92162 0.00000 0.00000 0.00001 0.00002 1.92164 A30 1.88433 0.00000 0.00001 0.00001 0.00002 1.88435 A31 3.12407 0.00000 -0.00002 -0.00005 -0.00007 3.12399 A32 3.13171 0.00000 -0.00001 -0.00002 -0.00002 3.13169 D1 1.05169 0.00000 0.00003 0.00010 0.00013 1.05182 D2 -3.13425 0.00000 0.00002 0.00008 0.00009 -3.13416 D3 -1.06506 0.00000 0.00003 0.00009 0.00012 -1.06494 D4 -3.13102 0.00000 0.00003 0.00010 0.00013 -3.13089 D5 -1.03378 0.00000 0.00001 0.00007 0.00009 -1.03369 D6 1.03542 0.00000 0.00002 0.00009 0.00011 1.03553 D7 -1.04208 0.00000 0.00003 0.00011 0.00013 -1.04195 D8 1.05516 0.00000 0.00002 0.00008 0.00009 1.05526 D9 3.12436 0.00000 0.00003 0.00009 0.00012 3.12447 D10 1.04204 0.00000 0.00000 -0.00009 -0.00009 1.04195 D11 -1.05520 0.00000 0.00001 -0.00006 -0.00006 -1.05525 D12 -3.12439 0.00000 -0.00001 -0.00008 -0.00008 -3.12447 D13 3.13098 0.00000 0.00000 -0.00009 -0.00009 3.13089 D14 1.03374 0.00000 0.00001 -0.00006 -0.00005 1.03369 D15 -1.03545 0.00000 -0.00001 -0.00007 -0.00008 -1.03553 D16 -1.05173 0.00000 -0.00001 -0.00009 -0.00009 -1.05182 D17 3.13422 0.00000 0.00001 -0.00006 -0.00006 3.13416 D18 1.06503 0.00000 -0.00001 -0.00008 -0.00008 1.06495 D19 1.04019 0.00000 0.00001 0.00003 0.00004 1.04023 D20 3.13897 0.00000 0.00001 0.00000 0.00000 3.13897 D21 -1.05202 0.00000 0.00002 0.00001 0.00003 -1.05199 D22 -3.13900 0.00000 0.00001 0.00001 0.00002 -3.13897 D23 -1.04022 0.00000 0.00001 -0.00002 -0.00001 -1.04023 D24 1.05198 0.00000 0.00001 0.00000 0.00001 1.05199 D25 -1.04940 0.00000 0.00001 0.00002 0.00003 -1.04937 D26 1.04937 0.00000 0.00001 -0.00001 -0.00001 1.04937 D27 3.14157 0.00000 0.00001 0.00000 0.00002 3.14159 D28 -3.10816 0.00000 -0.00007 -0.00003 -0.00009 -3.10825 D29 1.06303 0.00000 -0.00007 -0.00002 -0.00009 1.06294 D30 -1.02256 0.00000 -0.00007 -0.00002 -0.00009 -1.02266 D31 -1.06285 0.00000 -0.00006 -0.00004 -0.00010 -1.06295 D32 3.10833 0.00000 -0.00006 -0.00003 -0.00009 3.10824 D33 1.02274 0.00000 -0.00006 -0.00003 -0.00010 1.02265 D34 1.05609 0.00000 -0.00007 -0.00003 -0.00010 1.05599 D35 -1.05591 0.00000 -0.00007 -0.00003 -0.00010 -1.05600 D36 -3.14150 0.00000 -0.00007 -0.00003 -0.00010 3.14159 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-1.464949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R8 R(5,16) 1.5139 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,16) 1.5116 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0935 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(13,16) 1.5264 -DE/DX = 0.0 ! ! R16 R(13,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2836 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2449 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.0282 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0989 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.8532 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.2853 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.099 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.2449 -DE/DX = 0.0 ! ! A9 A(6,5,16) 108.2854 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.2836 -DE/DX = 0.0 ! ! A11 A(7,5,16) 108.8532 -DE/DX = 0.0 ! ! A12 A(8,5,16) 109.028 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.323 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.9431 -DE/DX = 0.0 ! ! A15 A(10,9,16) 109.0685 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.9432 -DE/DX = 0.0 ! ! A17 A(11,9,16) 109.0684 -DE/DX = 0.0 ! ! A18 A(12,9,16) 108.4576 -DE/DX = 0.0 ! ! A19 A(14,13,15) 108.7339 -DE/DX = 0.0 ! ! A20 A(14,13,16) 107.7717 -DE/DX = 0.0 ! ! A21 A(14,13,17) 110.3669 -DE/DX = 0.0 ! ! A22 A(15,13,16) 107.7719 -DE/DX = 0.0 ! ! A23 A(15,13,17) 110.3672 -DE/DX = 0.0 ! ! A24 A(16,13,17) 111.722 -DE/DX = 0.0 ! ! A25 A(1,16,5) 109.6457 -DE/DX = 0.0 ! ! A26 A(1,16,9) 109.5015 -DE/DX = 0.0 ! ! A27 A(1,16,13) 110.1014 -DE/DX = 0.0 ! ! A28 A(5,16,9) 109.5015 -DE/DX = 0.0 ! ! A29 A(5,16,13) 110.1008 -DE/DX = 0.0 ! ! A30 A(9,16,13) 107.9639 -DE/DX = 0.0 ! ! A31 L(13,17,18,2,-1) 178.9958 -DE/DX = 0.0 ! ! A32 L(13,17,18,2,-2) 179.4339 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.2575 -DE/DX = 0.0 ! ! D2 D(2,1,16,9) -179.5795 -DE/DX = 0.0 ! ! D3 D(2,1,16,13) -61.0233 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.3941 -DE/DX = 0.0 ! ! D5 D(3,1,16,9) -59.231 -DE/DX = 0.0 ! ! D6 D(3,1,16,13) 59.3252 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -59.7068 -DE/DX = 0.0 ! ! D8 D(4,1,16,9) 60.4563 -DE/DX = 0.0 ! ! D9 D(4,1,16,13) 179.0124 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 59.7048 -DE/DX = 0.0 ! ! D11 D(6,5,16,9) -60.4583 -DE/DX = 0.0 ! ! D12 D(6,5,16,13) -179.0141 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 179.3921 -DE/DX = 0.0 ! ! D14 D(7,5,16,9) 59.2291 -DE/DX = 0.0 ! ! D15 D(7,5,16,13) -59.3267 -DE/DX = 0.0 ! ! D16 D(8,5,16,1) -60.2594 -DE/DX = 0.0 ! ! D17 D(8,5,16,9) 179.5775 -DE/DX = 0.0 ! ! D18 D(8,5,16,13) 61.0217 -DE/DX = 0.0 ! ! D19 D(10,9,16,1) 59.5985 -DE/DX = 0.0 ! ! D20 D(10,9,16,5) 179.8496 -DE/DX = 0.0 ! ! D21 D(10,9,16,13) -60.2763 -DE/DX = 0.0 ! ! D22 D(11,9,16,1) -179.8512 -DE/DX = 0.0 ! ! D23 D(11,9,16,5) -59.6001 -DE/DX = 0.0 ! ! D24 D(11,9,16,13) 60.274 -DE/DX = 0.0 ! ! D25 D(12,9,16,1) -60.1264 -DE/DX = 0.0 ! ! D26 D(12,9,16,5) 60.1248 -DE/DX = 0.0 ! ! D27 D(12,9,16,13) 179.9989 -DE/DX = 0.0 ! ! D28 D(14,13,16,1) -178.0844 -DE/DX = 0.0 ! ! D29 D(14,13,16,5) 60.907 -DE/DX = 0.0 ! ! D30 D(14,13,16,9) -58.5886 -DE/DX = 0.0 ! ! D31 D(15,13,16,1) -60.897 -DE/DX = 0.0 ! ! D32 D(15,13,16,5) 178.0945 -DE/DX = 0.0 ! ! D33 D(15,13,16,9) 58.5989 -DE/DX = 0.0 ! ! D34 D(17,13,16,1) 60.5096 -DE/DX = 0.0 ! ! D35 D(17,13,16,5) -60.499 -DE/DX = 0.0 ! ! D36 D(17,13,16,9) 180.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580110 -0.888952 -1.237344 2 1 0 -0.371430 -1.419924 -1.233400 3 1 0 0.654375 -0.252806 -2.119899 4 1 0 1.407545 -1.597759 -1.215934 5 6 0 0.579754 -0.888719 1.237525 6 1 0 1.407174 -1.597555 1.216468 7 1 0 0.653800 -0.252412 2.119981 8 1 0 -0.371801 -1.419665 1.233422 9 6 0 1.978574 0.728977 0.000139 10 1 0 2.034507 1.349273 -0.894865 11 1 0 2.034238 1.349464 0.895028 12 1 0 2.790922 0.002655 0.000338 13 6 0 -0.462971 1.006227 -0.000229 14 1 0 -0.344769 1.632371 0.888466 15 1 0 -0.344631 1.632097 -0.889098 16 7 0 0.666107 -0.020928 0.000022 17 6 0 -1.775279 0.366618 -0.000227 18 7 0 -2.807279 -0.162224 -0.000213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089668 0.000000 3 H 1.090458 1.788944 0.000000 4 H 1.089732 1.787927 1.786986 0.000000 5 C 2.474869 2.700445 3.417930 2.684666 0.000000 6 H 2.684650 3.032629 3.675105 2.432401 1.089732 7 H 3.417930 3.695856 4.239880 3.675108 1.090458 8 H 2.700459 2.466823 3.695856 3.032677 1.089668 9 C 2.470781 3.414955 2.685509 2.686747 2.470782 10 H 2.691136 3.683965 2.443794 3.030044 3.416431 11 H 3.416431 4.241103 3.682536 3.678998 2.691150 12 H 2.685984 3.680532 3.020844 2.440159 2.685971 13 C 2.492023 2.723106 2.706774 3.428923 2.492013 14 H 3.425134 3.717464 3.688149 4.234719 2.707855 15 H 2.707786 3.071497 2.462872 3.689026 3.425132 16 N 1.513914 2.134245 2.132596 2.124776 1.513913 17 C 2.941900 2.585197 3.283278 3.932822 2.941783 18 N 3.678727 3.005981 4.060089 4.615569 3.678557 6 7 8 9 10 6 H 0.000000 7 H 1.786986 0.000000 8 H 1.787927 1.788945 0.000000 9 C 2.686764 2.685495 3.414954 0.000000 10 H 3.679004 3.682532 4.241101 1.090380 0.000000 11 H 3.030091 2.443793 3.683966 1.090380 1.789893 12 H 2.440164 3.020800 3.680530 1.089703 1.785199 13 C 3.428917 2.706776 2.723078 2.457236 2.674967 14 H 3.689080 2.462961 3.071587 2.646350 2.986866 15 H 4.234723 3.688197 3.717402 2.646441 2.395896 16 N 2.124776 2.132596 2.134242 1.511598 2.133259 17 C 3.932726 3.283125 2.585043 3.771302 4.034905 18 N 4.615420 4.059855 3.005755 4.868124 5.150526 11 12 13 14 15 11 H 0.000000 12 H 1.785199 0.000000 13 C 2.674948 3.405140 0.000000 14 H 2.395778 3.643804 1.093529 0.000000 15 H 2.986972 3.643881 1.093530 1.777565 0.000000 16 N 2.133259 2.124946 1.526390 2.131807 2.131811 17 C 4.034834 4.580684 1.459881 2.106720 2.106723 18 N 5.150431 5.600629 2.619362 3.174001 3.174010 16 17 18 16 N 0.000000 17 C 2.471954 0.000000 18 N 3.476259 1.159611 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 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 0.586165 -0.887031 -1.237314 2 1 0 -0.362144 -1.423753 -1.233370 3 1 0 0.656578 -0.250447 -2.119869 4 1 0 1.417875 -1.590817 -1.215904 5 6 0 0.585808 -0.886800 1.237555 6 1 0 1.417503 -1.590615 1.216498 7 1 0 0.656001 -0.250056 2.120011 8 1 0 -0.362516 -1.423495 1.233452 9 6 0 1.974811 0.739333 0.000169 10 1 0 2.026988 1.359956 -0.894835 11 1 0 2.026718 1.360145 0.895058 12 1 0 2.791540 0.017940 0.000368 13 6 0 -0.468368 1.001800 -0.000199 14 1 0 -0.353958 1.628648 0.888496 15 1 0 -0.353818 1.628375 -0.889068 16 7 0 0.666906 -0.018503 0.000052 17 6 0 -1.776781 0.354260 -0.000197 18 7 0 -2.805561 -0.180819 -0.000183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765563 1.7564345 1.7396945 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66834 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08299 -0.07808 Alpha virt. eigenvalues -- -0.07108 -0.06115 -0.04149 -0.03693 -0.03557 Alpha virt. eigenvalues -- -0.02096 -0.02024 -0.01671 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39365 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57856 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63650 0.64204 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68246 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82388 0.99769 1.02748 1.09796 Alpha virt. eigenvalues -- 1.24653 1.25279 1.26100 1.26315 1.29061 Alpha virt. eigenvalues -- 1.30688 1.34489 1.37104 1.45173 1.52359 Alpha virt. eigenvalues -- 1.55027 1.60003 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68697 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83826 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94657 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16829 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38772 2.40795 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46555 2.47905 2.49433 2.53353 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67044 2.67452 2.71157 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94406 Alpha virt. eigenvalues -- 2.99816 3.03127 3.03352 3.15004 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22347 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09732 4.30694 Alpha virt. eigenvalues -- 4.32285 4.33551 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953231 0.387883 0.388589 0.389953 -0.044242 -0.003285 2 H 0.387883 0.469174 -0.021643 -0.020525 -0.002683 -0.000364 3 H 0.388589 -0.021643 0.497750 -0.022774 0.003663 0.000030 4 H 0.389953 -0.020525 -0.022774 0.490776 -0.003285 0.003274 5 C -0.044242 -0.002683 0.003663 -0.003285 4.953240 0.389952 6 H -0.003285 -0.000364 0.000030 0.003274 0.389952 0.490778 7 H 0.003663 0.000029 -0.000188 0.000030 0.388590 -0.022774 8 H -0.002683 0.002661 0.000029 -0.000363 0.387882 -0.020524 9 C -0.043507 0.003515 -0.002727 -0.002941 -0.043507 -0.002941 10 H -0.002931 0.000025 0.003106 -0.000404 0.003738 0.000032 11 H 0.003738 -0.000174 0.000011 0.000032 -0.002931 -0.000404 12 H -0.003011 -0.000007 -0.000379 0.002967 -0.003011 0.002967 13 C -0.042347 -0.006125 -0.001305 0.003877 -0.042349 0.003877 14 H 0.003579 0.000103 0.000016 -0.000144 -0.002918 -0.000047 15 H -0.002918 -0.000257 0.003120 -0.000047 0.003579 -0.000144 16 N 0.229811 -0.027983 -0.029743 -0.028148 0.229812 -0.028148 17 C -0.005725 0.009683 -0.001204 0.000176 -0.005726 0.000176 18 N -0.001583 0.002226 -0.000019 0.000025 -0.001584 0.000025 7 8 9 10 11 12 1 C 0.003663 -0.002683 -0.043507 -0.002931 0.003738 -0.003011 2 H 0.000029 0.002661 0.003515 0.000025 -0.000174 -0.000007 3 H -0.000188 0.000029 -0.002727 0.003106 0.000011 -0.000379 4 H 0.000030 -0.000363 -0.002941 -0.000404 0.000032 0.002967 5 C 0.388590 0.387882 -0.043507 0.003738 -0.002931 -0.003011 6 H -0.022774 -0.020524 -0.002941 0.000032 -0.000404 0.002967 7 H 0.497749 -0.021642 -0.002727 0.000011 0.003106 -0.000379 8 H -0.021642 0.469170 0.003515 -0.000174 0.000025 -0.000007 9 C -0.002727 0.003515 4.926301 0.389360 0.389360 0.391930 10 H 0.000011 -0.000174 0.389360 0.495958 -0.023096 -0.022244 11 H 0.003106 0.000025 0.389360 -0.023096 0.495957 -0.022244 12 H -0.000379 -0.000007 0.391930 -0.022244 -0.022244 0.488269 13 C -0.001304 -0.006127 -0.045882 -0.003098 -0.003099 0.003615 14 H 0.003120 -0.000257 -0.002247 -0.000471 0.003455 -0.000018 15 H 0.000016 0.000103 -0.002246 0.003455 -0.000470 -0.000018 16 N -0.029744 -0.027983 0.234963 -0.028730 -0.028730 -0.028044 17 C -0.001204 0.009686 0.004182 0.000126 0.000126 -0.000216 18 N -0.000019 0.002227 -0.000043 0.000001 0.000001 0.000000 13 14 15 16 17 18 1 C -0.042347 0.003579 -0.002918 0.229811 -0.005725 -0.001583 2 H -0.006125 0.000103 -0.000257 -0.027983 0.009683 0.002226 3 H -0.001305 0.000016 0.003120 -0.029743 -0.001204 -0.000019 4 H 0.003877 -0.000144 -0.000047 -0.028148 0.000176 0.000025 5 C -0.042349 -0.002918 0.003579 0.229812 -0.005726 -0.001584 6 H 0.003877 -0.000047 -0.000144 -0.028148 0.000176 0.000025 7 H -0.001304 0.003120 0.000016 -0.029744 -0.001204 -0.000019 8 H -0.006127 -0.000257 0.000103 -0.027983 0.009686 0.002227 9 C -0.045882 -0.002247 -0.002246 0.234963 0.004182 -0.000043 10 H -0.003098 -0.000471 0.003455 -0.028730 0.000126 0.000001 11 H -0.003099 0.003455 -0.000470 -0.028730 0.000126 0.000001 12 H 0.003615 -0.000018 -0.000018 -0.028044 -0.000216 0.000000 13 C 5.056424 0.386248 0.386245 0.221233 0.258826 -0.080166 14 H 0.386248 0.471657 -0.020930 -0.031024 -0.029260 -0.000375 15 H 0.386245 -0.020930 0.471656 -0.031024 -0.029257 -0.000374 16 N 0.221233 -0.031024 -0.031024 6.853272 -0.037546 -0.001096 17 C 0.258826 -0.029260 -0.029257 -0.037546 4.680696 0.792328 18 N -0.080166 -0.000375 -0.000374 -0.001096 0.792328 6.682902 Mulliken charges: 1 1 C -0.208216 2 H 0.204460 3 H 0.183667 4 H 0.187521 5 C -0.208217 6 H 0.187519 7 H 0.183668 8 H 0.204462 9 C -0.194358 10 H 0.185337 11 H 0.185337 12 H 0.189829 13 C -0.088544 14 H 0.219513 15 H 0.219513 16 N -0.411148 17 C 0.354133 18 N -0.394476 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367433 5 C 0.367432 9 C 0.366145 13 C 0.350481 16 N -0.411148 17 C 0.354133 18 N -0.394476 Electronic spatial extent (au): = 802.2013 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0108 Z= 0.0003 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9027 YY= -33.6705 ZZ= -34.6166 XY= -1.8537 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5061 YY= 2.7261 ZZ= 1.7800 XY= -1.8537 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0479 YYY= 1.2370 ZZZ= 0.0012 XYY= 5.5353 XXY= 5.1570 XXZ= 0.0021 XZZ= 5.7462 YZZ= -0.9983 YYZ= 0.0001 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2157 YYYY= -189.5973 ZZZZ= -178.0678 XXXY= -9.8135 XXXZ= -0.0171 YYYX= -3.0996 YYYZ= 0.0021 ZZZX= -0.0180 ZZZY= -0.0012 XXYY= -126.8878 XXZZ= -134.7303 YYZZ= -55.9446 XXYZ= -0.0013 YYXZ= -0.0049 ZZXY= -0.0609 N-N= 3.159058486045D+02 E-N=-1.330070680291D+03 KE= 3.033943348052D+02 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|JRH1 11|18-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||JakeHooton_NitrileFunctionalised_opt_631Gdp_ultrafine _scfconver9||1,1|C,0.5801099266,-0.8889518746,-1.2373444383|H,-0.37143 01108,-1.4199243892,-1.2334004443|H,0.6543750027,-0.2528059524,-2.1198 985901|H,1.4075448689,-1.5977594319,-1.2159335528|C,0.5797544651,-0.88 87190716,1.2375250165|H,1.407174312,-1.5975548187,1.2164676303|H,0.653 8001907,-0.2524118209,2.1199811943|H,-0.3718005806,-1.4196645445,1.233 4220475|C,1.9785742828,0.7289768781,0.0001389629|H,2.0345067815,1.3492 734564,-0.8948649647|H,2.0342376001,1.3494637759,0.8950279103|H,2.7909 221324,0.0026545352,0.0003382512|C,-0.4629708127,1.006227083,-0.000228 5222|H,-0.344768894,1.6323711262,0.8884663535|H,-0.3446308419,1.632096 8758,-0.8890982665|N,0.6661068631,-0.0209284346,0.0000217373|C,-1.7752 793043,0.3666180922,-0.0002272912|N,-2.8072788814,-0.1622244845,-0.000 2130336||Version=EM64W-G09RevD.01|State=1-A|HF=-306.3937638|RMSD=5.903 e-010|RMSF=2.827e-006|Dipole=2.2350466,0.3841454,0.0001028|Quadrupole= -3.3666517,2.0432573,1.3233944,-1.3455289,-0.0001535,-0.0001907|PG=C01 [X(C5H11N2)]||@ NOTHING MAKES A PERSON MORE PRODUCTIVE THAN THE LAST MINUTE. Job cpu time: 0 days 0 hours 11 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 18 13:16:13 2013.