Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3236. 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 04-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine sc f=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.32543 1.2658 -0.04877 H -3.65947 2.3013 -0.11139 H -3.68693 0.69954 -0.90791 H -3.67992 0.81056 0.87556 C -1.33619 -0.19832 0.02893 C -1.29059 2.00124 1.15281 H -0.24577 -0.21163 0.03465 H -1.71789 -0.64264 0.9481 H -1.7171 -0.74466 -0.83409 H -1.68194 1.53286 2.05589 H -0.2012 1.95987 1.15097 H -1.62992 3.03508 1.08847 N -1.81166 1.23472 -0.0441 C -1.27112 1.84483 -1.33432 H -0.18032 1.77303 -1.30718 H -1.64326 1.24285 -2.16799 C -1.68211 3.23511 -1.48936 N -2.00927 4.34185 -1.61278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 estimate D2E/DX2 ! ! R2 R(1,3) 1.0906 estimate D2E/DX2 ! ! R3 R(1,4) 1.0896 estimate D2E/DX2 ! ! R4 R(1,13) 1.5141 estimate D2E/DX2 ! ! R5 R(5,7) 1.0905 estimate D2E/DX2 ! ! R6 R(5,8) 1.0899 estimate D2E/DX2 ! ! R7 R(5,9) 1.0901 estimate D2E/DX2 ! ! R8 R(5,13) 1.5116 estimate D2E/DX2 ! ! R9 R(6,10) 1.09 estimate D2E/DX2 ! ! R10 R(6,11) 1.0902 estimate D2E/DX2 ! ! R11 R(6,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,13) 1.5138 estimate D2E/DX2 ! ! R13 R(13,14) 1.5261 estimate D2E/DX2 ! ! R14 R(14,15) 1.0935 estimate D2E/DX2 ! ! R15 R(14,16) 1.0936 estimate D2E/DX2 ! ! R16 R(14,17) 1.458 estimate D2E/DX2 ! ! R17 R(17,18) 1.1607 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.2711 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2415 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.0331 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0903 estimate D2E/DX2 ! ! A5 A(3,1,13) 108.8545 estimate D2E/DX2 ! ! A6 A(4,1,13) 108.3045 estimate D2E/DX2 ! ! A7 A(7,5,8) 109.9239 estimate D2E/DX2 ! ! A8 A(7,5,9) 110.3294 estimate D2E/DX2 ! ! A9 A(7,5,13) 109.0467 estimate D2E/DX2 ! ! A10 A(8,5,9) 109.9351 estimate D2E/DX2 ! ! A11 A(8,5,13) 108.4852 estimate D2E/DX2 ! ! A12 A(9,5,13) 109.0842 estimate D2E/DX2 ! ! A13 A(10,6,11) 110.1133 estimate D2E/DX2 ! ! A14 A(10,6,12) 110.164 estimate D2E/DX2 ! ! A15 A(10,6,13) 108.2946 estimate D2E/DX2 ! ! A16 A(11,6,12) 110.3023 estimate D2E/DX2 ! ! A17 A(11,6,13) 108.8691 estimate D2E/DX2 ! ! A18 A(12,6,13) 109.0521 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.5165 estimate D2E/DX2 ! ! A20 A(1,13,6) 109.6442 estimate D2E/DX2 ! ! A21 A(1,13,14) 110.0779 estimate D2E/DX2 ! ! A22 A(5,13,6) 109.4848 estimate D2E/DX2 ! ! A23 A(5,13,14) 107.9649 estimate D2E/DX2 ! ! A24 A(6,13,14) 110.1266 estimate D2E/DX2 ! ! A25 A(13,14,15) 107.8234 estimate D2E/DX2 ! ! A26 A(13,14,16) 107.6921 estimate D2E/DX2 ! ! A27 A(13,14,17) 111.7935 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.798 estimate D2E/DX2 ! ! A29 A(15,14,17) 110.269 estimate D2E/DX2 ! ! A30 A(16,14,17) 110.3601 estimate D2E/DX2 ! ! A31 L(14,17,18,2,-1) 180.0 estimate D2E/DX2 ! ! A32 L(14,17,18,2,-2) 179.9999 estimate D2E/DX2 ! ! D1 D(2,1,13,5) -179.4521 estimate D2E/DX2 ! ! D2 D(2,1,13,6) 60.3971 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.8997 estimate D2E/DX2 ! ! D4 D(3,1,13,5) -59.1151 estimate D2E/DX2 ! ! D5 D(3,1,13,6) -179.2659 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.4373 estimate D2E/DX2 ! ! D7 D(4,1,13,5) 60.5736 estimate D2E/DX2 ! ! D8 D(4,1,13,6) -59.5772 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.126 estimate D2E/DX2 ! ! D10 D(7,5,13,1) -179.8444 estimate D2E/DX2 ! ! D11 D(7,5,13,6) -59.5963 estimate D2E/DX2 ! ! D12 D(7,5,13,14) 60.3 estimate D2E/DX2 ! ! D13 D(8,5,13,1) -60.1393 estimate D2E/DX2 ! ! D14 D(8,5,13,6) 60.1089 estimate D2E/DX2 ! ! D15 D(8,5,13,14) -179.9949 estimate D2E/DX2 ! ! D16 D(9,5,13,1) 59.6012 estimate D2E/DX2 ! ! D17 D(9,5,13,6) 179.8494 estimate D2E/DX2 ! ! D18 D(9,5,13,14) -60.2544 estimate D2E/DX2 ! ! D19 D(10,6,13,1) 59.5539 estimate D2E/DX2 ! ! D20 D(10,6,13,5) -60.6163 estimate D2E/DX2 ! ! D21 D(10,6,13,14) -179.1787 estimate D2E/DX2 ! ! D22 D(11,6,13,1) 179.2729 estimate D2E/DX2 ! ! D23 D(11,6,13,5) 59.1028 estimate D2E/DX2 ! ! D24 D(11,6,13,14) -59.4597 estimate D2E/DX2 ! ! D25 D(12,6,13,1) -60.3321 estimate D2E/DX2 ! ! D26 D(12,6,13,5) 179.4977 estimate D2E/DX2 ! ! D27 D(12,6,13,14) 60.9353 estimate D2E/DX2 ! ! D28 D(1,13,14,15) -178.1164 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.8684 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 60.5206 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -58.6153 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 58.6326 estimate D2E/DX2 ! ! D33 D(5,13,14,17) -179.9784 estimate D2E/DX2 ! ! D34 D(6,13,14,15) 60.8755 estimate D2E/DX2 ! ! D35 D(6,13,14,16) 178.1235 estimate D2E/DX2 ! ! D36 D(6,13,14,17) -60.4875 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 -3.325427 1.265795 -0.048774 2 1 0 -3.659470 2.301303 -0.111394 3 1 0 -3.686927 0.699535 -0.907912 4 1 0 -3.679917 0.810564 0.875564 5 6 0 -1.336193 -0.198320 0.028933 6 6 0 -1.290592 2.001239 1.152814 7 1 0 -0.245767 -0.211633 0.034645 8 1 0 -1.717887 -0.642644 0.948097 9 1 0 -1.717104 -0.744656 -0.834087 10 1 0 -1.681943 1.532855 2.055887 11 1 0 -0.201198 1.959873 1.150971 12 1 0 -1.629919 3.035077 1.088468 13 7 0 -1.811658 1.234719 -0.044102 14 6 0 -1.271122 1.844830 -1.334320 15 1 0 -0.180321 1.773033 -1.307183 16 1 0 -1.643256 1.242848 -2.167988 17 6 0 -1.682106 3.235113 -1.489359 18 7 0 -2.009269 4.341845 -1.612776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089854 0.000000 3 H 1.090619 1.789093 0.000000 4 H 1.089633 1.787962 1.786942 0.000000 5 C 2.471178 3.415468 2.685102 2.688433 0.000000 6 C 2.474923 2.701822 3.418106 2.683924 2.470475 7 H 3.416732 4.241408 3.682421 3.680410 1.090522 8 H 2.687020 3.682267 3.020485 2.442670 1.089943 9 H 2.691716 3.684147 2.443633 3.032202 1.090128 10 H 2.683647 3.032859 3.674029 2.430384 2.687946 11 H 3.417885 3.697267 4.240019 3.673996 2.684209 12 H 2.701560 2.469245 3.697509 3.032537 3.415223 13 N 1.514095 2.134605 2.132891 2.125108 1.511622 14 C 2.491602 2.721787 2.707330 3.428642 2.457062 15 H 3.425285 3.716646 3.688916 4.235316 2.647164 16 H 2.705789 3.068391 2.461620 3.687556 2.645319 17 C 2.941769 2.584716 3.284287 3.932245 3.770057 18 N 3.693299 3.023429 4.071583 4.631722 4.874560 6 7 8 9 10 6 C 0.000000 7 H 2.690495 0.000000 8 H 2.686002 1.785302 0.000000 9 H 3.416084 1.789872 1.785101 0.000000 10 H 1.089991 3.031709 2.441575 3.679707 0.000000 11 H 1.090181 2.442050 3.019039 3.681427 1.787127 12 H 1.090002 3.683415 3.681450 4.241486 1.787534 13 N 1.513826 2.133108 2.125498 2.133294 2.125009 14 C 2.492123 2.674782 3.405371 2.674803 3.429228 15 H 2.708572 2.396599 3.644982 2.987353 3.690907 16 H 3.424508 2.986651 3.642888 2.394769 4.233996 17 C 2.942245 4.033078 4.580335 4.033506 3.932741 18 N 3.693700 5.153455 5.611426 5.154048 4.632133 11 12 13 14 15 11 H 0.000000 12 H 1.789194 0.000000 13 N 2.132517 2.134721 0.000000 14 C 2.708255 2.723109 1.526131 0.000000 15 H 2.465333 3.071357 2.132233 1.093498 0.000000 16 H 3.689057 3.717091 2.130567 1.093558 1.778274 17 C 3.284915 2.586103 2.471260 1.458023 2.103859 18 N 4.072003 3.024610 3.486262 2.618680 3.168159 16 17 18 16 H 0.000000 17 C 2.105034 0.000000 18 N 3.169544 1.160656 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4807517 1.7514736 1.7355109 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.8116334766 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393742121 A.U. after 15 cycles NFock= 15 Conv=0.44D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66833 -14.51532 -10.47121 -10.42987 -10.42470 Alpha occ. eigenvalues -- -10.42467 -10.40299 -1.21473 -1.07828 -0.97259 Alpha occ. eigenvalues -- -0.94008 -0.93743 -0.83546 -0.74417 -0.72370 Alpha occ. eigenvalues -- -0.71795 -0.66921 -0.65234 -0.61724 -0.60860 Alpha occ. eigenvalues -- -0.60041 -0.59335 -0.59178 -0.59123 -0.52538 Alpha occ. eigenvalues -- -0.50865 -0.50004 Alpha virt. eigenvalues -- -0.18226 -0.14149 -0.12303 -0.08303 -0.07809 Alpha virt. eigenvalues -- -0.07097 -0.06174 -0.04170 -0.03733 -0.03572 Alpha virt. eigenvalues -- -0.02124 -0.02027 -0.01690 0.00436 0.01376 Alpha virt. eigenvalues -- 0.02375 0.03360 0.03925 0.17119 0.27880 Alpha virt. eigenvalues -- 0.27955 0.28831 0.29393 0.34965 0.36015 Alpha virt. eigenvalues -- 0.39413 0.41915 0.44323 0.47159 0.49027 Alpha virt. eigenvalues -- 0.51917 0.52630 0.54761 0.57788 0.58957 Alpha virt. eigenvalues -- 0.61011 0.61910 0.63672 0.64260 0.66865 Alpha virt. eigenvalues -- 0.68210 0.68298 0.69564 0.71475 0.72643 Alpha virt. eigenvalues -- 0.73237 0.74528 0.77584 0.77771 0.80165 Alpha virt. eigenvalues -- 0.81763 0.82389 0.99917 1.02738 1.09773 Alpha virt. eigenvalues -- 1.24652 1.25150 1.26048 1.26296 1.29052 Alpha virt. eigenvalues -- 1.30867 1.34535 1.37085 1.45552 1.52395 Alpha virt. eigenvalues -- 1.54988 1.59950 1.60900 1.61352 1.63376 Alpha virt. eigenvalues -- 1.65626 1.66578 1.68688 1.68777 1.76445 Alpha virt. eigenvalues -- 1.77135 1.81547 1.81908 1.82625 1.83853 Alpha virt. eigenvalues -- 1.86039 1.86817 1.88985 1.89069 1.90607 Alpha virt. eigenvalues -- 1.90879 1.92019 1.94605 1.97544 2.07493 Alpha virt. eigenvalues -- 2.10264 2.11264 2.16717 2.20428 2.21334 Alpha virt. eigenvalues -- 2.31462 2.38750 2.40798 2.43334 2.43658 Alpha virt. eigenvalues -- 2.45517 2.46550 2.47900 2.49479 2.53400 Alpha virt. eigenvalues -- 2.61605 2.65542 2.67013 2.67430 2.71149 Alpha virt. eigenvalues -- 2.71254 2.73158 2.76865 2.80009 2.94437 Alpha virt. eigenvalues -- 2.99832 3.03099 3.03308 3.14968 3.19404 Alpha virt. eigenvalues -- 3.20229 3.21987 3.22323 3.23303 3.29876 Alpha virt. eigenvalues -- 3.31084 3.90544 3.97251 4.10038 4.30684 Alpha virt. eigenvalues -- 4.32280 4.33464 4.54541 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953168 0.387871 0.388554 0.389987 -0.043441 -0.044263 2 H 0.387871 0.469406 -0.021660 -0.020540 0.003511 -0.002664 3 H 0.388554 -0.021660 0.497684 -0.022761 -0.002724 0.003661 4 H 0.389987 -0.020540 -0.022761 0.490585 -0.002926 -0.003291 5 C -0.043441 0.003511 -0.002724 -0.002926 4.926346 -0.043520 6 C -0.044263 -0.002664 0.003661 -0.003291 -0.043520 4.953107 7 H 0.003736 -0.000174 0.000012 0.000030 0.389355 -0.002948 8 H -0.002988 -0.000006 -0.000378 0.002955 0.391861 -0.002987 9 H -0.002935 0.000025 0.003105 -0.000401 0.389390 0.003737 10 H -0.003299 -0.000363 0.000031 0.003287 -0.002947 0.389940 11 H 0.003661 0.000028 -0.000188 0.000031 -0.002724 0.388643 12 H -0.002658 0.002656 0.000028 -0.000364 0.003515 0.387866 13 N 0.229875 -0.027990 -0.029740 -0.028114 0.234824 0.229854 14 C -0.042312 -0.006213 -0.001262 0.003874 -0.045823 -0.042258 15 H 0.003571 0.000103 0.000015 -0.000144 -0.002225 -0.002903 16 H -0.002920 -0.000255 0.003132 -0.000047 -0.002230 0.003583 17 C -0.005812 0.009762 -0.001229 0.000174 0.004195 -0.005779 18 N -0.001503 0.002131 -0.000022 0.000024 -0.000044 -0.001497 7 8 9 10 11 12 1 C 0.003736 -0.002988 -0.002935 -0.003299 0.003661 -0.002658 2 H -0.000174 -0.000006 0.000025 -0.000363 0.000028 0.002656 3 H 0.000012 -0.000378 0.003105 0.000031 -0.000188 0.000028 4 H 0.000030 0.002955 -0.000401 0.003287 0.000031 -0.000364 5 C 0.389355 0.391861 0.389390 -0.002947 -0.002724 0.003515 6 C -0.002948 -0.002987 0.003737 0.389940 0.388643 0.387866 7 H 0.496009 -0.022254 -0.023083 -0.000403 0.003116 0.000025 8 H -0.022254 0.488302 -0.022253 0.002960 -0.000380 -0.000006 9 H -0.023083 -0.022253 0.495896 0.000031 0.000012 -0.000174 10 H -0.000403 0.002960 0.000031 0.490779 -0.022743 -0.020606 11 H 0.003116 -0.000380 0.000012 -0.022743 0.497511 -0.021630 12 H 0.000025 -0.000006 -0.000174 -0.020606 -0.021630 0.469516 13 N -0.028736 -0.028027 -0.028708 -0.028127 -0.029751 -0.027983 14 C -0.003099 0.003615 -0.003101 0.003876 -0.001254 -0.006203 15 H 0.003447 -0.000016 -0.000470 -0.000046 0.003106 -0.000251 16 H -0.000472 -0.000017 0.003461 -0.000145 0.000014 0.000103 17 C 0.000123 -0.000214 0.000124 0.000173 -0.001225 0.009735 18 N 0.000001 0.000000 0.000001 0.000024 -0.000022 0.002121 13 14 15 16 17 18 1 C 0.229875 -0.042312 0.003571 -0.002920 -0.005812 -0.001503 2 H -0.027990 -0.006213 0.000103 -0.000255 0.009762 0.002131 3 H -0.029740 -0.001262 0.000015 0.003132 -0.001229 -0.000022 4 H -0.028114 0.003874 -0.000144 -0.000047 0.000174 0.000024 5 C 0.234824 -0.045823 -0.002225 -0.002230 0.004195 -0.000044 6 C 0.229854 -0.042258 -0.002903 0.003583 -0.005779 -0.001497 7 H -0.028736 -0.003099 0.003447 -0.000472 0.000123 0.000001 8 H -0.028027 0.003615 -0.000016 -0.000017 -0.000214 0.000000 9 H -0.028708 -0.003101 -0.000470 0.003461 0.000124 0.000001 10 H -0.028127 0.003876 -0.000046 -0.000145 0.000173 0.000024 11 H -0.029751 -0.001254 0.003106 0.000014 -0.001225 -0.000022 12 H -0.027983 -0.006203 -0.000251 0.000103 0.009735 0.002121 13 N 6.854418 0.219478 -0.031007 -0.031169 -0.036741 -0.000927 14 C 0.219478 5.058379 0.386932 0.386952 0.256701 -0.080244 15 H -0.031007 0.386932 0.471300 -0.020842 -0.029888 -0.000478 16 H -0.031169 0.386952 -0.020842 0.471510 -0.029820 -0.000481 17 C -0.036741 0.256701 -0.029888 -0.029820 4.682883 0.793009 18 N -0.000927 -0.080244 -0.000478 -0.000481 0.793009 6.682671 Mulliken charges: 1 1 C -0.208292 2 H 0.204373 3 H 0.183741 4 H 0.187642 5 C -0.194392 6 C -0.208279 7 H 0.185315 8 H 0.189833 9 H 0.185341 10 H 0.187578 11 H 0.183794 12 H 0.204310 13 N -0.411429 14 C -0.088039 15 H 0.219796 16 H 0.219643 17 C 0.353829 18 N -0.394765 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367465 5 C 0.366096 6 C 0.367404 13 N -0.411429 14 C 0.351400 17 C 0.353829 18 N -0.394765 Electronic spatial extent (au): = 2122.8211 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -8.0090 Y= 3.3480 Z= 0.1943 Tot= 8.6828 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1396 YY= -44.1842 ZZ= -35.1485 XY= -3.8534 XZ= -1.5807 YZ= 4.4965 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3512 YY= -10.6934 ZZ= -1.6578 XY= -3.8534 XZ= -1.5807 YZ= 4.4965 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 165.9047 YYY= -284.2330 ZZZ= 48.7792 XYY= 89.5887 XXY= -64.7213 XXZ= 20.7972 XZZ= 66.7329 YZZ= -74.4718 YYZ= 43.8974 XYZ= -11.9297 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -822.4267 YYYY= -1717.2963 ZZZZ= -319.3890 XXXY= 378.0022 XXXZ= -102.6309 YYYX= 557.6489 YYYZ= 322.4018 ZZZX= -95.1617 ZZZY= 191.2849 XXYY= -429.0614 XXZZ= -212.3098 YYZZ= -309.9656 XXYZ= 88.2048 YYXZ= -93.8426 ZZXY= 149.5129 N-N= 3.158116334766D+02 E-N=-1.329880273998D+03 KE= 3.033919735619D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016209 0.000044398 -0.000168720 2 1 0.000057519 -0.000085617 0.000017605 3 1 0.000045774 0.000064194 0.000069664 4 1 0.000007882 -0.000032325 0.000062125 5 6 0.000097092 -0.000003383 0.000314126 6 6 -0.000376633 0.000188928 0.000195091 7 1 -0.000094793 -0.000016886 -0.000022390 8 1 0.000027190 0.000094726 -0.000119583 9 1 -0.000059980 -0.000058588 -0.000142617 10 1 0.000112102 -0.000002075 -0.000146840 11 1 0.000169270 0.000013736 -0.000015384 12 1 0.000092995 -0.000165573 -0.000083290 13 7 -0.000050829 -0.000155813 0.000191593 14 6 -0.000036010 -0.000931734 0.000497675 15 1 0.000047474 -0.000180352 0.000024801 16 1 0.000119671 0.000050387 -0.000098117 17 6 -0.000601402 0.003616617 -0.001370507 18 7 0.000426469 -0.002440641 0.000794767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003616617 RMS 0.000665018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002531773 RMS 0.000343689 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04557 Eigenvalues --- 0.04745 0.04858 0.04858 0.04903 0.05516 Eigenvalues --- 0.05785 0.05809 0.05813 0.05867 0.05891 Eigenvalues --- 0.05892 0.06261 0.14256 0.14509 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 --- 0.22527 0.29784 0.30942 0.30969 0.31188 Eigenvalues --- 0.34405 0.34411 0.34741 0.34752 0.34792 Eigenvalues --- 0.34798 0.34812 0.34814 0.34819 0.34829 Eigenvalues --- 0.34855 0.37213 1.27365 RFO step: Lambda=-4.68467094D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00582106 RMS(Int)= 0.00007527 Iteration 2 RMS(Cart)= 0.00007367 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05953 -0.00010 0.00000 -0.00029 -0.00029 2.05924 R2 2.06097 -0.00010 0.00000 -0.00030 -0.00030 2.06067 R3 2.05911 0.00006 0.00000 0.00018 0.00018 2.05929 R4 2.86123 -0.00013 0.00000 -0.00041 -0.00041 2.86081 R5 2.06079 -0.00009 0.00000 -0.00027 -0.00027 2.06052 R6 2.05969 -0.00015 0.00000 -0.00043 -0.00043 2.05927 R7 2.06004 0.00016 0.00000 0.00047 0.00047 2.06051 R8 2.85655 -0.00002 0.00000 -0.00007 -0.00007 2.85648 R9 2.05978 -0.00016 0.00000 -0.00046 -0.00046 2.05932 R10 2.06014 0.00017 0.00000 0.00048 0.00048 2.06063 R11 2.05981 -0.00018 0.00000 -0.00052 -0.00052 2.05928 R12 2.86072 -0.00002 0.00000 -0.00007 -0.00007 2.86064 R13 2.88397 0.00016 0.00000 0.00053 0.00053 2.88450 R14 2.06641 0.00006 0.00000 0.00017 0.00017 2.06659 R15 2.06652 0.00001 0.00000 0.00002 0.00002 2.06654 R16 2.75526 0.00123 0.00000 0.00331 0.00331 2.75858 R17 2.19332 -0.00253 0.00000 -0.00199 -0.00199 2.19133 A1 1.92459 0.00002 0.00000 0.00014 0.00014 1.92473 A2 1.92408 0.00003 0.00000 0.00010 0.00010 1.92417 A3 1.90299 -0.00004 0.00000 -0.00025 -0.00025 1.90274 A4 1.92144 0.00003 0.00000 0.00022 0.00022 1.92166 A5 1.89987 0.00000 0.00000 0.00002 0.00002 1.89989 A6 1.89027 -0.00004 0.00000 -0.00024 -0.00024 1.89003 A7 1.91853 0.00002 0.00000 0.00025 0.00025 1.91879 A8 1.92561 -0.00001 0.00000 -0.00006 -0.00006 1.92555 A9 1.90322 0.00004 0.00000 0.00031 0.00031 1.90353 A10 1.91873 0.00004 0.00000 0.00013 0.00013 1.91885 A11 1.89342 -0.00006 0.00000 -0.00035 -0.00035 1.89307 A12 1.90388 -0.00004 0.00000 -0.00029 -0.00029 1.90359 A13 1.92184 0.00000 0.00000 -0.00009 -0.00009 1.92175 A14 1.92273 0.00009 0.00000 0.00100 0.00100 1.92372 A15 1.89010 -0.00002 0.00000 0.00006 0.00006 1.89016 A16 1.92514 0.00000 0.00000 -0.00030 -0.00030 1.92484 A17 1.90012 0.00000 0.00000 -0.00021 -0.00021 1.89991 A18 1.90332 -0.00008 0.00000 -0.00046 -0.00046 1.90285 A19 1.91142 -0.00004 0.00000 -0.00014 -0.00014 1.91129 A20 1.91365 0.00002 0.00000 -0.00006 -0.00006 1.91359 A21 1.92122 0.00001 0.00000 -0.00008 -0.00008 1.92114 A22 1.91087 0.00003 0.00000 0.00033 0.00033 1.91120 A23 1.88434 0.00005 0.00000 0.00060 0.00060 1.88495 A24 1.92207 -0.00007 0.00000 -0.00064 -0.00064 1.92143 A25 1.88187 -0.00018 0.00000 -0.00122 -0.00122 1.88066 A26 1.87958 0.00023 0.00000 0.00131 0.00131 1.88089 A27 1.95116 0.00000 0.00000 0.00017 0.00017 1.95134 A28 1.89888 -0.00009 0.00000 -0.00111 -0.00111 1.89778 A29 1.92456 0.00012 0.00000 0.00104 0.00104 1.92560 A30 1.92615 -0.00009 0.00000 -0.00026 -0.00026 1.92588 A31 3.14159 -0.00114 0.00000 -0.02340 -0.02340 3.11819 A32 3.14159 -0.00065 0.00000 -0.01335 -0.01335 3.12824 D1 -3.13203 -0.00002 0.00000 -0.00287 -0.00287 -3.13490 D2 1.05413 -0.00004 0.00000 -0.00316 -0.00316 1.05097 D3 -1.06290 0.00003 0.00000 -0.00226 -0.00226 -1.06516 D4 -1.03175 -0.00002 0.00000 -0.00284 -0.00284 -1.03459 D5 -3.12878 -0.00004 0.00000 -0.00312 -0.00312 -3.13191 D6 1.03738 0.00003 0.00000 -0.00223 -0.00223 1.03514 D7 1.05721 -0.00001 0.00000 -0.00270 -0.00270 1.05451 D8 -1.03982 -0.00003 0.00000 -0.00299 -0.00299 -1.04281 D9 3.12634 0.00004 0.00000 -0.00210 -0.00210 3.12424 D10 -3.13888 -0.00001 0.00000 -0.00054 -0.00054 -3.13942 D11 -1.04015 0.00001 0.00000 -0.00050 -0.00050 -1.04065 D12 1.05243 -0.00002 0.00000 -0.00072 -0.00072 1.05171 D13 -1.04963 0.00001 0.00000 -0.00027 -0.00027 -1.04989 D14 1.04910 0.00003 0.00000 -0.00022 -0.00022 1.04888 D15 -3.14150 -0.00001 0.00000 -0.00044 -0.00044 3.14124 D16 1.04024 -0.00001 0.00000 -0.00049 -0.00049 1.03975 D17 3.13896 0.00001 0.00000 -0.00044 -0.00044 3.13852 D18 -1.05164 -0.00002 0.00000 -0.00067 -0.00067 -1.05231 D19 1.03941 0.00003 0.00000 0.00350 0.00350 1.04291 D20 -1.05795 0.00005 0.00000 0.00350 0.00350 -1.05445 D21 -3.12726 0.00001 0.00000 0.00295 0.00295 -3.12431 D22 3.12890 0.00002 0.00000 0.00330 0.00330 3.13221 D23 1.03154 0.00004 0.00000 0.00330 0.00330 1.03484 D24 -1.03777 0.00000 0.00000 0.00275 0.00275 -1.03502 D25 -1.05299 -0.00003 0.00000 0.00253 0.00253 -1.05046 D26 3.13283 -0.00001 0.00000 0.00253 0.00253 3.13536 D27 1.06352 -0.00005 0.00000 0.00198 0.00198 1.06550 D28 -3.10872 0.00004 0.00000 0.00062 0.00062 -3.10810 D29 -1.06235 -0.00004 0.00000 -0.00063 -0.00063 -1.06298 D30 1.05628 0.00000 0.00000 0.00002 0.00002 1.05631 D31 -1.02303 0.00002 0.00000 0.00077 0.00077 -1.02226 D32 1.02333 -0.00005 0.00000 -0.00048 -0.00048 1.02285 D33 -3.14122 -0.00001 0.00000 0.00017 0.00017 -3.14104 D34 1.06248 0.00005 0.00000 0.00116 0.00116 1.06364 D35 3.10884 -0.00003 0.00000 -0.00008 -0.00008 3.10876 D36 -1.05571 0.00001 0.00000 0.00057 0.00057 -1.05514 Item Value Threshold Converged? Maximum Force 0.002532 0.000015 NO RMS Force 0.000344 0.000010 NO Maximum Displacement 0.040536 0.000060 NO RMS Displacement 0.005824 0.000040 NO Predicted change in Energy=-2.344456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324624 1.266958 -0.050896 2 1 0 -3.657392 2.302769 -0.112654 3 1 0 -3.686017 0.701982 -0.910724 4 1 0 -3.679932 0.811150 0.872957 5 6 0 -1.337195 -0.198838 0.030705 6 6 0 -1.290174 2.003091 1.150379 7 1 0 -0.246933 -0.213644 0.036580 8 1 0 -1.719793 -0.640585 0.950467 9 1 0 -1.718781 -0.746332 -0.831596 10 1 0 -1.679512 1.534933 2.054144 11 1 0 -0.200461 1.963476 1.147277 12 1 0 -1.630859 3.036098 1.084550 13 7 0 -1.811105 1.234523 -0.045232 14 6 0 -1.269225 1.842709 -1.336127 15 1 0 -0.178512 1.768830 -1.307387 16 1 0 -1.640203 1.240501 -2.170159 17 6 0 -1.679258 3.234851 -1.493475 18 7 0 -2.020102 4.338904 -1.591325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089702 0.000000 3 H 1.090462 1.788925 0.000000 4 H 1.089729 1.787977 1.787029 0.000000 5 C 2.470849 3.414953 2.686026 2.686612 0.000000 6 C 2.474660 2.699774 3.417762 2.684890 2.470703 7 H 3.416433 4.240971 3.682806 3.679024 1.090378 8 H 2.686435 3.680740 3.022012 2.440428 1.089717 9 H 2.691015 3.684034 2.444155 3.029417 1.090377 10 H 2.685032 3.032588 3.675638 2.433259 2.686531 11 H 3.417770 3.694986 4.239792 3.675572 2.685982 12 H 2.699617 2.465341 3.694982 3.032139 3.414914 13 N 1.513877 2.134120 2.132598 2.124813 1.511583 14 C 2.491580 2.722477 2.706125 3.428655 2.457797 15 H 3.424714 3.716865 3.687560 4.234501 2.646650 16 H 2.707259 3.070960 2.462019 3.688549 2.647133 17 C 2.942934 2.586206 3.283612 3.934085 3.772314 18 N 3.675806 3.002172 4.057794 4.612242 4.867078 6 7 8 9 10 6 C 0.000000 7 H 2.691248 0.000000 8 H 2.685807 1.785156 0.000000 9 H 3.416322 1.789923 1.785198 0.000000 10 H 1.089746 3.029913 2.439797 3.678751 0.000000 11 H 1.090437 2.444516 3.021298 3.682974 1.787079 12 H 1.089727 3.684334 3.680202 4.241005 1.787729 13 N 1.513787 2.133194 2.125038 2.133232 2.124840 14 C 2.491761 2.675442 3.405623 2.675777 3.428848 15 H 2.707634 2.396066 3.643999 2.987448 3.688848 16 H 3.424915 2.987547 3.644602 2.396962 4.234734 17 C 2.942547 4.035435 4.581866 4.036020 3.933868 18 N 3.675019 5.149747 5.598768 5.150495 4.611692 11 12 13 14 15 11 H 0.000000 12 H 1.788992 0.000000 13 N 2.132516 2.134143 0.000000 14 C 2.706314 2.722982 1.526412 0.000000 15 H 2.462467 3.071911 2.131638 1.093590 0.000000 16 H 3.687944 3.717175 2.131797 1.093567 1.777653 17 C 3.282804 2.586128 2.473075 1.459775 2.106201 18 N 4.056315 3.001520 3.474372 2.619147 3.174484 16 17 18 16 H 0.000000 17 C 2.106385 0.000000 18 N 3.174818 1.159604 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4762813 1.7572249 1.7403329 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9207924156 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= 0.001768 0.001075 -0.003770 Rot= 1.000000 -0.000718 -0.000224 -0.000396 Ang= -0.10 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393758956 A.U. after 12 cycles NFock= 12 Conv=0.89D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045184 0.000015857 0.000018462 2 1 0.000002244 -0.000033182 0.000002137 3 1 0.000000796 -0.000012325 0.000009363 4 1 -0.000004511 0.000001038 0.000002159 5 6 0.000040533 0.000019333 -0.000076960 6 6 -0.000033593 0.000089717 0.000075097 7 1 0.000003170 -0.000001518 -0.000008472 8 1 -0.000015084 0.000027882 -0.000002056 9 1 0.000005336 -0.000001809 -0.000005212 10 1 0.000013831 -0.000026186 -0.000014611 11 1 0.000012091 -0.000011034 0.000011793 12 1 0.000035524 -0.000033316 -0.000012258 13 7 -0.000143846 0.000233515 -0.000016603 14 6 0.000322330 -0.000184363 -0.000306201 15 1 -0.000024974 -0.000062670 -0.000031320 16 1 0.000044484 -0.000034591 0.000028976 17 6 -0.000304949 -0.000039548 0.000523456 18 7 0.000091804 0.000053198 -0.000197749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523456 RMS 0.000119222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419619 RMS 0.000078660 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.68D-05 DEPred=-2.34D-05 R= 7.18D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 5.0454D-01 9.0144D-02 Trust test= 7.18D-01 RLast= 3.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04554 Eigenvalues --- 0.04736 0.04858 0.04899 0.05506 0.05785 Eigenvalues --- 0.05808 0.05814 0.05866 0.05875 0.05893 Eigenvalues --- 0.06249 0.06451 0.14245 0.14568 0.15913 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.22903 0.29827 0.30947 0.30995 0.31186 Eigenvalues --- 0.34403 0.34416 0.34616 0.34744 0.34756 Eigenvalues --- 0.34794 0.34803 0.34815 0.34819 0.34830 Eigenvalues --- 0.34855 0.36469 1.24766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.45135223D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77938 0.22062 Iteration 1 RMS(Cart)= 0.00125534 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05924 -0.00003 0.00006 -0.00015 -0.00008 2.05916 R2 2.06067 0.00000 0.00007 -0.00008 -0.00001 2.06066 R3 2.05929 0.00000 -0.00004 0.00005 0.00001 2.05930 R4 2.86081 0.00005 0.00009 0.00001 0.00010 2.86091 R5 2.06052 0.00000 0.00006 -0.00006 0.00000 2.06051 R6 2.05927 -0.00001 0.00009 -0.00013 -0.00003 2.05923 R7 2.06051 0.00000 -0.00010 0.00013 0.00002 2.06054 R8 2.85648 -0.00004 0.00002 -0.00011 -0.00009 2.85639 R9 2.05932 -0.00001 0.00010 -0.00013 -0.00003 2.05929 R10 2.06063 0.00001 -0.00011 0.00015 0.00004 2.06067 R11 2.05928 -0.00004 0.00011 -0.00023 -0.00011 2.05917 R12 2.86064 0.00007 0.00002 0.00015 0.00017 2.86081 R13 2.88450 -0.00008 -0.00012 -0.00006 -0.00018 2.88432 R14 2.06659 -0.00002 -0.00004 0.00000 -0.00004 2.06654 R15 2.06654 -0.00002 0.00000 -0.00004 -0.00004 2.06650 R16 2.75858 0.00004 -0.00073 0.00092 0.00019 2.75877 R17 2.19133 0.00004 0.00044 -0.00048 -0.00004 2.19129 A1 1.92473 0.00000 -0.00003 0.00008 0.00005 1.92478 A2 1.92417 -0.00001 -0.00002 0.00000 -0.00002 1.92415 A3 1.90274 0.00001 0.00005 0.00003 0.00008 1.90282 A4 1.92166 -0.00001 -0.00005 -0.00001 -0.00006 1.92159 A5 1.89989 0.00000 0.00000 -0.00002 -0.00002 1.89987 A6 1.89003 0.00000 0.00005 -0.00007 -0.00002 1.89001 A7 1.91879 0.00002 -0.00006 0.00016 0.00011 1.91889 A8 1.92555 -0.00001 0.00001 -0.00003 -0.00002 1.92554 A9 1.90353 0.00001 -0.00007 0.00013 0.00006 1.90359 A10 1.91885 0.00002 -0.00003 0.00009 0.00006 1.91891 A11 1.89307 -0.00005 0.00008 -0.00032 -0.00024 1.89283 A12 1.90359 0.00001 0.00006 -0.00004 0.00003 1.90362 A13 1.92175 0.00000 0.00002 -0.00015 -0.00013 1.92161 A14 1.92372 0.00003 -0.00022 0.00048 0.00026 1.92399 A15 1.89016 -0.00003 -0.00001 -0.00013 -0.00014 1.89001 A16 1.92484 -0.00001 0.00007 -0.00010 -0.00003 1.92481 A17 1.89991 0.00000 0.00005 -0.00009 -0.00004 1.89987 A18 1.90285 0.00001 0.00010 -0.00002 0.00008 1.90293 A19 1.91129 0.00001 0.00003 -0.00009 -0.00006 1.91123 A20 1.91359 -0.00003 0.00001 0.00012 0.00013 1.91372 A21 1.92114 0.00005 0.00002 0.00039 0.00041 1.92154 A22 1.91120 0.00002 -0.00007 0.00006 -0.00002 1.91119 A23 1.88495 -0.00008 -0.00013 -0.00056 -0.00069 1.88425 A24 1.92143 0.00003 0.00014 0.00008 0.00022 1.92165 A25 1.88066 0.00008 0.00027 0.00001 0.00028 1.88093 A26 1.88089 0.00004 -0.00029 0.00036 0.00008 1.88097 A27 1.95134 -0.00042 -0.00004 -0.00140 -0.00143 1.94990 A28 1.89778 -0.00003 0.00024 -0.00042 -0.00018 1.89760 A29 1.92560 0.00017 -0.00023 0.00099 0.00076 1.92636 A30 1.92588 0.00017 0.00006 0.00044 0.00050 1.92638 A31 3.11819 0.00042 0.00516 0.00073 0.00589 3.12408 A32 3.12824 0.00024 0.00295 0.00043 0.00337 3.13161 D1 -3.13490 0.00003 0.00063 0.00068 0.00131 -3.13358 D2 1.05097 0.00001 0.00070 0.00059 0.00129 1.05226 D3 -1.06516 -0.00003 0.00050 0.00018 0.00068 -1.06449 D4 -1.03459 0.00003 0.00063 0.00078 0.00141 -1.03318 D5 -3.13191 0.00002 0.00069 0.00069 0.00138 -3.13052 D6 1.03514 -0.00003 0.00049 0.00027 0.00077 1.03591 D7 1.05451 0.00003 0.00060 0.00071 0.00131 1.05582 D8 -1.04281 0.00001 0.00066 0.00062 0.00128 -1.04152 D9 3.12424 -0.00003 0.00046 0.00021 0.00067 3.12491 D10 -3.13942 0.00001 0.00012 0.00006 0.00019 -3.13924 D11 -1.04065 0.00000 0.00011 0.00019 0.00030 -1.04035 D12 1.05171 -0.00001 0.00016 -0.00002 0.00014 1.05185 D13 -1.04989 0.00001 0.00006 0.00015 0.00021 -1.04969 D14 1.04888 0.00000 0.00005 0.00027 0.00032 1.04920 D15 3.14124 0.00000 0.00010 0.00007 0.00016 3.14140 D16 1.03975 0.00001 0.00011 0.00005 0.00015 1.03990 D17 3.13852 -0.00001 0.00010 0.00017 0.00027 3.13879 D18 -1.05231 -0.00001 0.00015 -0.00004 0.00011 -1.05220 D19 1.04291 -0.00001 -0.00077 -0.00036 -0.00114 1.04178 D20 -1.05445 -0.00002 -0.00077 -0.00036 -0.00113 -1.05558 D21 -3.12431 0.00005 -0.00065 0.00024 -0.00041 -3.12472 D22 3.13221 -0.00003 -0.00073 -0.00067 -0.00140 3.13081 D23 1.03484 -0.00004 -0.00073 -0.00067 -0.00140 1.03344 D24 -1.03502 0.00003 -0.00061 -0.00007 -0.00067 -1.03569 D25 -1.05046 -0.00003 -0.00056 -0.00086 -0.00141 -1.05188 D26 3.13536 -0.00003 -0.00056 -0.00085 -0.00141 3.13395 D27 1.06550 0.00003 -0.00044 -0.00025 -0.00069 1.06481 D28 -3.10810 0.00000 -0.00014 -0.00013 -0.00027 -3.10837 D29 -1.06298 0.00002 0.00014 -0.00043 -0.00029 -1.06328 D30 1.05631 -0.00001 0.00000 -0.00051 -0.00051 1.05579 D31 -1.02226 -0.00001 -0.00017 -0.00035 -0.00052 -1.02279 D32 1.02285 0.00001 0.00011 -0.00066 -0.00055 1.02230 D33 -3.14104 -0.00001 -0.00004 -0.00073 -0.00077 3.14137 D34 1.06364 -0.00001 -0.00026 -0.00058 -0.00083 1.06281 D35 3.10876 0.00001 0.00002 -0.00088 -0.00086 3.10790 D36 -1.05514 -0.00002 -0.00013 -0.00095 -0.00108 -1.05622 Item Value Threshold Converged? Maximum Force 0.000420 0.000015 NO RMS Force 0.000079 0.000010 NO Maximum Displacement 0.007940 0.000060 NO RMS Displacement 0.001255 0.000040 NO Predicted change in Energy=-2.265112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324831 1.266893 -0.050473 2 1 0 -3.657900 2.302518 -0.112947 3 1 0 -3.686215 0.701120 -0.909771 4 1 0 -3.679883 0.811685 0.873783 5 6 0 -1.337120 -0.198499 0.030044 6 6 0 -1.290121 2.002819 1.150961 7 1 0 -0.246858 -0.213191 0.035971 8 1 0 -1.719824 -0.640660 0.949542 9 1 0 -1.718587 -0.745555 -0.832603 10 1 0 -1.680188 1.534714 2.054420 11 1 0 -0.200422 1.962135 1.148338 12 1 0 -1.629713 3.036122 1.085106 13 7 0 -1.811251 1.234785 -0.045017 14 6 0 -1.269135 1.842855 -1.335755 15 1 0 -0.178419 1.769407 -1.306909 16 1 0 -1.639605 1.240450 -2.169842 17 6 0 -1.680822 3.234759 -1.491836 18 7 0 -2.019182 4.339019 -1.595527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 H 1.090455 1.788912 0.000000 4 H 1.089736 1.787932 1.786990 0.000000 5 C 2.470800 3.414901 2.685296 2.687174 0.000000 6 C 2.474889 2.700678 3.417939 2.684509 2.470721 7 H 3.416437 4.241011 3.682332 3.679396 1.090377 8 H 2.686045 3.680668 3.020615 2.440672 1.089699 9 H 2.691040 3.683692 2.443437 3.030418 1.090389 10 H 2.684615 3.032878 3.674977 2.432171 2.686972 11 H 3.417958 3.696059 4.239897 3.674991 2.685331 12 H 2.700581 2.467195 3.696075 3.032486 3.414899 13 N 1.513931 2.134193 2.132625 2.124851 1.511535 14 C 2.491900 2.722635 2.706898 3.428859 2.457062 15 H 3.425064 3.717061 3.688305 4.234726 2.646259 16 H 2.707843 3.071208 2.463183 3.689205 2.646048 17 C 2.941562 2.584423 3.283249 3.932389 3.771141 18 N 3.678297 3.005125 4.059996 4.614922 4.867931 6 7 8 9 10 6 C 0.000000 7 H 2.691152 0.000000 8 H 2.685740 1.785208 0.000000 9 H 3.416383 1.789921 1.785230 0.000000 10 H 1.089731 3.030469 2.440201 3.679132 0.000000 11 H 1.090461 2.443678 3.020371 3.682464 1.787003 12 H 1.089667 3.683885 3.680384 4.241060 1.787832 13 N 1.513875 2.133195 2.124807 2.133220 2.124800 14 C 2.491943 2.674697 3.404930 2.674890 3.428877 15 H 2.707672 2.395560 3.643615 2.986992 3.689028 16 H 3.425067 2.986373 3.643565 2.395551 4.234694 17 C 2.941886 4.034700 4.580471 4.034714 3.932694 18 N 3.678662 5.150294 5.600375 5.150272 4.615318 11 12 13 14 15 11 H 0.000000 12 H 1.788944 0.000000 13 N 2.132581 2.134233 0.000000 14 C 2.706860 2.722952 1.526316 0.000000 15 H 2.462898 3.071247 2.131744 1.093567 0.000000 16 H 3.688143 3.717422 2.131754 1.093546 1.777502 17 C 3.283546 2.585091 2.471880 1.459878 2.106815 18 N 4.060328 3.005831 3.476145 2.619329 3.174053 16 17 18 16 H 0.000000 17 C 2.106813 0.000000 18 N 3.174122 1.159581 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765673 1.7565604 1.7398311 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9127452830 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= -0.000168 0.000229 0.000549 Rot= 1.000000 0.000136 0.000006 0.000008 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761141 A.U. after 10 cycles NFock= 10 Conv=0.18D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001802 -0.000003112 0.000009182 2 1 -0.000002825 0.000001035 0.000004505 3 1 0.000001076 -0.000001806 -0.000003099 4 1 0.000004888 -0.000000918 -0.000001343 5 6 -0.000012199 -0.000020639 0.000024275 6 6 -0.000001570 0.000015411 0.000018242 7 1 0.000000781 -0.000001456 -0.000000567 8 1 0.000005421 -0.000021011 0.000002036 9 1 0.000002491 0.000000852 0.000008571 10 1 0.000003271 -0.000010985 -0.000001643 11 1 -0.000002579 -0.000001595 -0.000000051 12 1 0.000000083 0.000002461 -0.000006091 13 7 -0.000020752 0.000011791 -0.000023033 14 6 0.000027981 -0.000006905 -0.000013951 15 1 -0.000018130 0.000015485 -0.000005060 16 1 -0.000004837 0.000016758 0.000002976 17 6 0.000038268 -0.000058736 -0.000008571 18 7 -0.000023169 0.000063370 -0.000006378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063370 RMS 0.000016812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067902 RMS 0.000012584 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= -2.19D-06 DEPred=-2.27D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-03 DXNew= 5.0454D-01 2.6568D-02 Trust test= 9.65D-01 RLast= 8.86D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00235 0.04533 Eigenvalues --- 0.04747 0.04856 0.04901 0.05515 0.05777 Eigenvalues --- 0.05805 0.05814 0.05866 0.05876 0.05893 Eigenvalues --- 0.06194 0.06420 0.14215 0.14601 0.15918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16137 Eigenvalues --- 0.23589 0.30086 0.30931 0.30966 0.31444 Eigenvalues --- 0.34381 0.34410 0.34669 0.34744 0.34758 Eigenvalues --- 0.34796 0.34801 0.34815 0.34820 0.34828 Eigenvalues --- 0.34855 0.36433 1.25550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.42726225D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89861 0.07754 0.02385 Iteration 1 RMS(Cart)= 0.00044782 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00002 -0.00001 0.00000 2.05916 R2 2.06066 0.00000 0.00001 0.00000 0.00001 2.06067 R3 2.05930 0.00000 -0.00001 0.00000 -0.00001 2.05930 R4 2.86091 -0.00001 0.00000 -0.00001 -0.00001 2.86090 R5 2.06051 0.00000 0.00001 0.00000 0.00000 2.06052 R6 2.05923 0.00001 0.00001 0.00001 0.00002 2.05925 R7 2.06054 -0.00001 -0.00001 -0.00001 -0.00002 2.06052 R8 2.85639 0.00004 0.00001 0.00011 0.00012 2.85650 R9 2.05929 0.00000 0.00001 -0.00001 0.00001 2.05930 R10 2.06067 0.00000 -0.00002 0.00001 -0.00001 2.06067 R11 2.05917 0.00000 0.00002 -0.00002 0.00001 2.05918 R12 2.86081 0.00001 -0.00001 0.00005 0.00003 2.86084 R13 2.88432 0.00004 0.00001 0.00013 0.00013 2.88445 R14 2.06654 -0.00002 0.00000 -0.00005 -0.00005 2.06649 R15 2.06650 -0.00001 0.00000 -0.00003 -0.00003 2.06648 R16 2.75877 0.00000 -0.00010 0.00010 0.00000 2.75877 R17 2.19129 0.00007 0.00005 0.00000 0.00005 2.19134 A1 1.92478 0.00000 -0.00001 0.00004 0.00003 1.92480 A2 1.92415 0.00000 0.00000 -0.00001 -0.00001 1.92414 A3 1.90282 0.00001 0.00000 0.00004 0.00004 1.90286 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89987 0.00000 0.00000 -0.00001 -0.00001 1.89986 A6 1.89001 -0.00001 0.00001 -0.00006 -0.00006 1.88996 A7 1.91889 -0.00001 -0.00002 -0.00002 -0.00004 1.91885 A8 1.92554 0.00000 0.00000 -0.00005 -0.00004 1.92549 A9 1.90359 0.00000 -0.00001 -0.00001 -0.00002 1.90357 A10 1.91891 -0.00001 -0.00001 -0.00005 -0.00006 1.91885 A11 1.89283 0.00003 0.00003 0.00015 0.00018 1.89302 A12 1.90362 0.00000 0.00000 -0.00002 -0.00001 1.90360 A13 1.92161 0.00000 0.00002 -0.00004 -0.00002 1.92159 A14 1.92399 0.00001 -0.00005 0.00013 0.00008 1.92407 A15 1.89001 -0.00001 0.00001 -0.00007 -0.00005 1.88996 A16 1.92481 0.00000 0.00001 0.00000 0.00001 1.92482 A17 1.89987 0.00000 0.00001 -0.00003 -0.00002 1.89985 A18 1.90293 0.00000 0.00000 -0.00001 0.00000 1.90293 A19 1.91123 -0.00001 0.00001 -0.00009 -0.00008 1.91114 A20 1.91372 0.00000 -0.00001 -0.00005 -0.00006 1.91366 A21 1.92154 0.00001 -0.00004 0.00014 0.00010 1.92165 A22 1.91119 0.00000 -0.00001 -0.00007 -0.00007 1.91111 A23 1.88425 0.00001 0.00006 0.00005 0.00011 1.88436 A24 1.92165 0.00000 -0.00001 0.00001 0.00001 1.92165 A25 1.88093 0.00001 0.00000 0.00008 0.00008 1.88101 A26 1.88097 0.00000 -0.00004 0.00007 0.00003 1.88100 A27 1.94990 0.00003 0.00014 -0.00006 0.00008 1.94998 A28 1.89760 0.00000 0.00004 0.00000 0.00004 1.89764 A29 1.92636 -0.00002 -0.00010 -0.00002 -0.00013 1.92624 A30 1.92638 -0.00002 -0.00004 -0.00005 -0.00010 1.92629 A31 3.12408 -0.00001 -0.00004 0.00004 0.00000 3.12408 A32 3.13161 0.00000 -0.00002 0.00018 0.00015 3.13177 D1 -3.13358 -0.00001 -0.00006 -0.00060 -0.00066 -3.13424 D2 1.05226 0.00000 -0.00006 -0.00043 -0.00048 1.05178 D3 -1.06449 0.00000 -0.00001 -0.00050 -0.00052 -1.06500 D4 -1.03318 -0.00001 -0.00007 -0.00053 -0.00061 -1.03379 D5 -3.13052 0.00000 -0.00007 -0.00036 -0.00043 -3.13095 D6 1.03591 0.00000 -0.00002 -0.00044 -0.00046 1.03545 D7 1.05582 -0.00001 -0.00007 -0.00058 -0.00064 1.05517 D8 -1.04152 0.00000 -0.00006 -0.00041 -0.00047 -1.04199 D9 3.12491 0.00000 -0.00002 -0.00048 -0.00050 3.12441 D10 -3.13924 0.00000 -0.00001 -0.00011 -0.00012 -3.13935 D11 -1.04035 -0.00001 -0.00002 -0.00027 -0.00029 -1.04064 D12 1.05185 -0.00001 0.00000 -0.00026 -0.00026 1.05159 D13 -1.04969 0.00001 -0.00001 -0.00006 -0.00007 -1.04976 D14 1.04920 0.00000 -0.00003 -0.00021 -0.00024 1.04896 D15 3.14140 0.00000 -0.00001 -0.00021 -0.00021 3.14119 D16 1.03990 0.00001 0.00000 -0.00004 -0.00004 1.03986 D17 3.13879 0.00000 -0.00002 -0.00020 -0.00021 3.13858 D18 -1.05220 0.00000 0.00000 -0.00019 -0.00018 -1.05238 D19 1.04178 0.00000 0.00003 0.00028 0.00031 1.04209 D20 -1.05558 0.00001 0.00003 0.00046 0.00049 -1.05509 D21 -3.12472 0.00000 -0.00003 0.00043 0.00040 -3.12432 D22 3.13081 -0.00001 0.00006 0.00017 0.00024 3.13104 D23 1.03344 0.00001 0.00006 0.00036 0.00042 1.03386 D24 -1.03569 0.00000 0.00000 0.00033 0.00033 -1.03536 D25 -1.05188 -0.00001 0.00008 0.00016 0.00024 -1.05163 D26 3.13395 0.00001 0.00008 0.00034 0.00043 3.13437 D27 1.06481 0.00000 0.00002 0.00031 0.00033 1.06515 D28 -3.10837 0.00000 0.00001 0.00060 0.00061 -3.10776 D29 -1.06328 0.00000 0.00004 0.00067 0.00071 -1.06256 D30 1.05579 0.00000 0.00005 0.00061 0.00067 1.05646 D31 -1.02279 0.00000 0.00003 0.00060 0.00063 -1.02215 D32 1.02230 0.00000 0.00007 0.00067 0.00074 1.02304 D33 3.14137 0.00000 0.00007 0.00062 0.00069 -3.14112 D34 1.06281 0.00000 0.00006 0.00056 0.00061 1.06342 D35 3.10790 0.00000 0.00009 0.00063 0.00072 3.10862 D36 -1.05622 0.00000 0.00010 0.00058 0.00067 -1.05555 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.001965 0.000060 NO RMS Displacement 0.000448 0.000040 NO Predicted change in Energy=-3.587987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324906 1.266687 -0.050453 2 1 0 -3.658169 2.302280 -0.112444 3 1 0 -3.686244 0.701199 -0.909963 4 1 0 -3.679788 0.811020 0.873639 5 6 0 -1.337089 -0.198506 0.030251 6 6 0 -1.290314 2.002966 1.150874 7 1 0 -0.246823 -0.213113 0.035993 8 1 0 -1.719566 -0.640653 0.949863 9 1 0 -1.718613 -0.745759 -0.832233 10 1 0 -1.680064 1.534591 2.054335 11 1 0 -0.200604 1.962666 1.148092 12 1 0 -1.630295 3.036150 1.085112 13 7 0 -1.811327 1.234793 -0.045087 14 6 0 -1.269204 1.842855 -1.335908 15 1 0 -0.178536 1.768984 -1.307379 16 1 0 -1.640170 1.240821 -2.170025 17 6 0 -1.680221 3.234984 -1.491760 18 7 0 -2.018142 4.339409 -1.595423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089660 0.000000 3 H 1.090459 1.788934 0.000000 4 H 1.089733 1.787927 1.786991 0.000000 5 C 2.470773 3.414924 2.685517 2.686761 0.000000 6 C 2.474845 2.700426 3.417914 2.684620 2.470722 7 H 3.416412 4.241051 3.682447 3.679096 1.090379 8 H 2.686204 3.680697 3.021150 2.440417 1.089710 9 H 2.690966 3.683818 2.443625 3.029813 1.090378 10 H 2.684661 3.032684 3.675101 2.432385 2.686666 11 H 3.417917 3.695814 4.239879 3.675097 2.685486 12 H 2.700409 2.466775 3.695842 3.032548 3.414923 13 N 1.513924 2.134219 2.132615 2.124803 1.511596 14 C 2.492042 2.723066 2.706822 3.428949 2.457265 15 H 3.425173 3.717542 3.688105 4.234773 2.646227 16 H 2.707691 3.071263 2.462796 3.688991 2.646645 17 C 2.942201 2.585484 3.283700 3.933063 3.771355 18 N 3.679156 3.006462 4.060664 4.615936 4.868195 6 7 8 9 10 6 C 0.000000 7 H 2.691252 0.000000 8 H 2.685775 1.785194 0.000000 9 H 3.416379 1.789887 1.785193 0.000000 10 H 1.089734 3.030239 2.439899 3.678825 0.000000 11 H 1.090458 2.443955 3.020564 3.682609 1.786987 12 H 1.089670 3.684067 3.680372 4.241090 1.787889 13 N 1.513892 2.133231 2.125004 2.133256 2.124778 14 C 2.492021 2.674767 3.405200 2.675179 3.428932 15 H 2.708100 2.395417 3.643661 2.986895 3.689261 16 H 3.425148 2.986947 3.644166 2.396318 4.234750 17 C 2.941669 4.034605 4.580790 4.035192 3.932700 18 N 3.678430 5.150199 5.600772 5.150837 4.615412 11 12 13 14 15 11 H 0.000000 12 H 1.788952 0.000000 13 N 2.132582 2.134247 0.000000 14 C 2.706754 2.723174 1.526386 0.000000 15 H 2.463197 3.072023 2.131842 1.093540 0.000000 16 H 3.688267 3.717421 2.131828 1.093532 1.777495 17 C 3.282816 2.585014 2.472007 1.459880 2.106706 18 N 4.059461 3.005691 3.476343 2.619359 3.173989 16 17 18 16 H 0.000000 17 C 2.106736 0.000000 18 N 3.174001 1.159608 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4766111 1.7563683 1.7396257 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9040750764 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= -0.000173 -0.000271 0.000231 Rot= 1.000000 -0.000011 0.000042 0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761161 A.U. after 8 cycles NFock= 8 Conv=0.65D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006313 0.000002014 -0.000006391 2 1 0.000000134 0.000002764 -0.000002481 3 1 -0.000001189 -0.000000229 0.000000739 4 1 0.000000230 0.000001870 0.000000433 5 6 0.000004166 -0.000005440 -0.000003537 6 6 0.000001582 0.000007417 0.000010148 7 1 0.000000635 0.000000504 0.000000601 8 1 -0.000002181 0.000003237 -0.000000580 9 1 -0.000000377 0.000000243 -0.000001959 10 1 0.000001017 -0.000001991 -0.000001455 11 1 0.000000613 -0.000000079 0.000000883 12 1 0.000002645 -0.000001316 -0.000002112 13 7 -0.000005103 -0.000000460 -0.000001908 14 6 0.000005139 -0.000006815 0.000003773 15 1 -0.000001680 0.000000786 0.000005879 16 1 -0.000003932 0.000000336 0.000001501 17 6 -0.000006643 -0.000006785 -0.000006049 18 7 -0.000001371 0.000003943 0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010148 RMS 0.000003574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013186 RMS 0.000003308 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= -2.02D-08 DEPred=-3.59D-08 R= 5.64D-01 Trust test= 5.64D-01 RLast= 2.90D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00230 0.00348 0.04552 Eigenvalues --- 0.04769 0.04857 0.04995 0.05559 0.05751 Eigenvalues --- 0.05801 0.05821 0.05852 0.05870 0.05903 Eigenvalues --- 0.06114 0.06556 0.14396 0.14587 0.15613 Eigenvalues --- 0.15940 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16622 Eigenvalues --- 0.23612 0.29659 0.30710 0.30980 0.31938 Eigenvalues --- 0.34207 0.34404 0.34613 0.34744 0.34761 Eigenvalues --- 0.34794 0.34799 0.34812 0.34817 0.34854 Eigenvalues --- 0.34910 0.36319 1.23189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.82140893D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.65878 0.31286 0.02307 0.00529 Iteration 1 RMS(Cart)= 0.00033167 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00000 0.00001 2.05916 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86090 -0.00001 0.00000 -0.00002 -0.00001 2.86089 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85650 0.00000 -0.00004 0.00006 0.00002 2.85652 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05918 0.00000 0.00000 -0.00001 0.00000 2.05917 R12 2.86084 0.00001 -0.00002 0.00004 0.00003 2.86087 R13 2.88445 -0.00001 -0.00004 0.00003 -0.00001 2.88444 R14 2.06649 0.00000 0.00002 -0.00003 -0.00001 2.06648 R15 2.06648 0.00000 0.00001 -0.00001 0.00000 2.06647 R16 2.75877 0.00000 -0.00002 0.00003 0.00000 2.75878 R17 2.19134 0.00000 -0.00001 0.00001 0.00001 2.19135 A1 1.92480 0.00000 -0.00001 0.00001 0.00000 1.92480 A2 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A3 1.90286 0.00000 -0.00002 0.00001 0.00000 1.90286 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92160 A5 1.89986 0.00000 0.00000 0.00000 0.00001 1.89987 A6 1.88996 0.00000 0.00002 -0.00003 -0.00001 1.88995 A7 1.91885 0.00000 0.00001 0.00000 0.00000 1.91886 A8 1.92549 0.00000 0.00002 -0.00002 0.00000 1.92549 A9 1.90357 0.00000 0.00001 -0.00001 0.00000 1.90357 A10 1.91885 0.00000 0.00002 -0.00002 0.00000 1.91885 A11 1.89302 0.00000 -0.00005 0.00006 0.00001 1.89302 A12 1.90360 0.00000 0.00001 -0.00001 -0.00001 1.90360 A13 1.92159 0.00000 0.00001 -0.00002 -0.00001 1.92158 A14 1.92407 0.00000 -0.00004 0.00007 0.00003 1.92410 A15 1.88996 0.00000 0.00002 -0.00004 -0.00002 1.88994 A16 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A17 1.89985 0.00000 0.00001 -0.00001 0.00000 1.89985 A18 1.90293 0.00000 0.00000 0.00000 0.00000 1.90293 A19 1.91114 0.00000 0.00003 -0.00002 0.00001 1.91116 A20 1.91366 0.00000 0.00002 -0.00001 0.00001 1.91367 A21 1.92165 -0.00001 -0.00005 0.00001 -0.00004 1.92161 A22 1.91111 0.00000 0.00002 -0.00002 0.00000 1.91112 A23 1.88436 0.00000 -0.00002 0.00002 0.00000 1.88437 A24 1.92165 0.00000 0.00000 0.00002 0.00001 1.92167 A25 1.88101 0.00000 -0.00003 0.00004 0.00001 1.88102 A26 1.88100 0.00000 -0.00002 0.00000 -0.00002 1.88098 A27 1.94998 -0.00001 0.00001 -0.00003 -0.00002 1.94997 A28 1.89764 0.00001 0.00000 0.00005 0.00004 1.89768 A29 1.92624 0.00001 0.00002 0.00001 0.00002 1.92626 A30 1.92629 0.00000 0.00002 -0.00006 -0.00004 1.92624 A31 3.12408 0.00000 -0.00004 -0.00002 -0.00007 3.12401 A32 3.13177 -0.00001 -0.00008 0.00002 -0.00006 3.13171 D1 -3.13424 0.00000 0.00020 0.00000 0.00020 -3.13404 D2 1.05178 0.00000 0.00014 0.00004 0.00019 1.05197 D3 -1.06500 0.00000 0.00017 0.00002 0.00019 -1.06481 D4 -1.03379 0.00000 0.00018 0.00002 0.00020 -1.03359 D5 -3.13095 0.00000 0.00012 0.00007 0.00019 -3.13076 D6 1.03545 0.00000 0.00015 0.00005 0.00019 1.03564 D7 1.05517 0.00000 0.00020 0.00001 0.00021 1.05538 D8 -1.04199 0.00000 0.00014 0.00006 0.00019 -1.04179 D9 3.12441 0.00000 0.00016 0.00004 0.00020 3.12461 D10 -3.13935 0.00000 0.00004 0.00006 0.00010 -3.13926 D11 -1.04064 0.00000 0.00009 0.00002 0.00011 -1.04052 D12 1.05159 0.00000 0.00009 0.00005 0.00013 1.05173 D13 -1.04976 0.00000 0.00002 0.00009 0.00011 -1.04965 D14 1.04896 0.00000 0.00007 0.00005 0.00012 1.04908 D15 3.14119 0.00000 0.00007 0.00007 0.00014 3.14133 D16 1.03986 0.00000 0.00001 0.00009 0.00010 1.03996 D17 3.13858 0.00000 0.00007 0.00005 0.00012 3.13870 D18 -1.05238 0.00000 0.00006 0.00008 0.00014 -1.05224 D19 1.04209 0.00000 -0.00009 0.00011 0.00002 1.04211 D20 -1.05509 0.00000 -0.00015 0.00016 0.00000 -1.05509 D21 -3.12432 0.00000 -0.00014 0.00013 -0.00001 -3.12433 D22 3.13104 0.00000 -0.00006 0.00006 0.00000 3.13104 D23 1.03386 0.00000 -0.00012 0.00010 -0.00002 1.03384 D24 -1.03536 0.00000 -0.00011 0.00007 -0.00004 -1.03540 D25 -1.05163 0.00000 -0.00006 0.00005 -0.00001 -1.05164 D26 3.13437 0.00000 -0.00012 0.00009 -0.00003 3.13435 D27 1.06515 0.00000 -0.00011 0.00006 -0.00004 1.06511 D28 -3.10776 0.00000 -0.00020 -0.00037 -0.00057 -3.10833 D29 -1.06256 0.00000 -0.00023 -0.00029 -0.00052 -1.06309 D30 1.05646 -0.00001 -0.00021 -0.00039 -0.00060 1.05586 D31 -1.02215 0.00000 -0.00021 -0.00037 -0.00058 -1.02273 D32 1.02304 0.00000 -0.00023 -0.00029 -0.00053 1.02251 D33 -3.14112 0.00000 -0.00022 -0.00039 -0.00060 3.14146 D34 1.06342 0.00000 -0.00019 -0.00037 -0.00056 1.06286 D35 3.10862 0.00000 -0.00022 -0.00029 -0.00051 3.10810 D36 -1.05555 -0.00001 -0.00020 -0.00039 -0.00059 -1.05613 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001639 0.000060 NO RMS Displacement 0.000332 0.000040 NO Predicted change in Energy=-9.004798D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324828 1.266886 -0.050464 2 1 0 -3.657961 2.302515 -0.112596 3 1 0 -3.686222 0.701332 -0.909909 4 1 0 -3.679780 0.811385 0.873681 5 6 0 -1.337176 -0.198557 0.030189 6 6 0 -1.290177 2.002853 1.150976 7 1 0 -0.246912 -0.213276 0.036063 8 1 0 -1.719815 -0.640770 0.949703 9 1 0 -1.718650 -0.745673 -0.832404 10 1 0 -1.679999 1.534447 2.054388 11 1 0 -0.200473 1.962415 1.148218 12 1 0 -1.630022 3.036083 1.085264 13 7 0 -1.811261 1.234809 -0.045056 14 6 0 -1.269081 1.842897 -1.335835 15 1 0 -0.178397 1.769449 -1.307061 16 1 0 -1.639680 1.240627 -2.169943 17 6 0 -1.680633 3.234838 -1.491969 18 7 0 -2.019009 4.339116 -1.595761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089663 0.000000 3 H 1.090460 1.788936 0.000000 4 H 1.089732 1.787928 1.786993 0.000000 5 C 2.470787 3.414937 2.685442 2.686866 0.000000 6 C 2.474855 2.700521 3.417928 2.684528 2.470745 7 H 3.416421 4.241056 3.682421 3.679146 1.090379 8 H 2.686178 3.680735 3.020951 2.440490 1.089711 9 H 2.691028 3.683816 2.443598 3.030047 1.090378 10 H 2.684670 3.032834 3.675060 2.432285 2.686673 11 H 3.417922 3.695882 4.239889 3.675026 2.685495 12 H 2.700426 2.466886 3.695907 3.032418 3.414943 13 N 1.513917 2.134212 2.132615 2.124790 1.511607 14 C 2.491999 2.722923 2.706871 3.428913 2.457274 15 H 3.425148 3.717294 3.688285 4.234762 2.646518 16 H 2.707878 3.071440 2.463099 3.689160 2.646382 17 C 2.941794 2.584904 3.283266 3.932686 3.771357 18 N 3.678546 3.005609 4.059984 4.615322 4.868171 6 7 8 9 10 6 C 0.000000 7 H 2.691219 0.000000 8 H 2.685860 1.785198 0.000000 9 H 3.416399 1.789887 1.785192 0.000000 10 H 1.089734 3.030166 2.439976 3.678860 0.000000 11 H 1.090458 2.443906 3.020659 3.682589 1.786981 12 H 1.089668 3.684040 3.680446 4.241106 1.787907 13 N 1.513906 2.133241 2.125019 2.133261 2.124777 14 C 2.492040 2.674842 3.405208 2.675116 3.428937 15 H 2.707855 2.395804 3.643914 2.987226 3.689089 16 H 3.425148 2.986653 3.643935 2.395962 4.234729 17 C 2.942006 4.034839 4.580790 4.034965 3.932936 18 N 3.678843 5.150481 5.600729 5.150535 4.615700 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 N 2.132592 2.134258 0.000000 14 C 2.706793 2.723177 1.526381 0.000000 15 H 2.462949 3.071611 2.131840 1.093534 0.000000 16 H 3.688154 3.717543 2.131810 1.093530 1.777517 17 C 3.283370 2.585381 2.471990 1.459881 2.106720 18 N 4.060197 3.006176 3.476286 2.619364 3.174018 16 17 18 16 H 0.000000 17 C 2.106704 0.000000 18 N 3.173990 1.159613 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765937 1.7563980 1.7396571 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9046657807 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= 0.000128 0.000247 -0.000112 Rot= 1.000000 0.000025 -0.000029 -0.000041 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761167 A.U. after 8 cycles NFock= 8 Conv=0.72D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000966 -0.000000706 0.000000105 2 1 -0.000000246 -0.000001135 -0.000000609 3 1 -0.000000490 0.000000424 0.000000026 4 1 -0.000001074 0.000000064 -0.000000140 5 6 0.000004432 -0.000000422 -0.000003331 6 6 0.000001373 0.000002658 0.000001493 7 1 0.000000372 0.000001058 -0.000000191 8 1 -0.000001498 0.000004650 0.000000263 9 1 -0.000001004 0.000000192 -0.000000827 10 1 -0.000000130 0.000001090 -0.000000632 11 1 0.000000266 -0.000000370 0.000000099 12 1 -0.000000125 0.000000301 -0.000001861 13 7 -0.000003914 -0.000001818 -0.000001030 14 6 -0.000000078 -0.000004355 0.000001520 15 1 0.000001289 -0.000001889 0.000002573 16 1 -0.000001446 -0.000001639 -0.000000137 17 6 -0.000001368 0.000008723 0.000001778 18 7 0.000002674 -0.000006826 0.000000902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008723 RMS 0.000002246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007944 RMS 0.000002054 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= -5.55D-09 DEPred=-9.00D-09 R= 6.16D-01 Trust test= 6.16D-01 RLast= 1.84D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00244 0.00509 0.04549 Eigenvalues --- 0.04841 0.04946 0.05046 0.05549 0.05795 Eigenvalues --- 0.05809 0.05833 0.05855 0.05870 0.05921 Eigenvalues --- 0.06050 0.06376 0.14574 0.14906 0.15409 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16021 0.16168 0.17029 Eigenvalues --- 0.23680 0.29369 0.30662 0.30994 0.32713 Eigenvalues --- 0.34235 0.34404 0.34689 0.34744 0.34770 Eigenvalues --- 0.34799 0.34807 0.34817 0.34854 0.34867 Eigenvalues --- 0.35010 0.36333 1.24254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.53926747D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.58050 0.29202 0.12547 0.00276 -0.00075 Iteration 1 RMS(Cart)= 0.00012416 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00001 -0.00001 0.00000 2.86089 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85652 0.00000 -0.00002 0.00002 -0.00001 2.85652 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 2.86087 0.00000 -0.00002 0.00002 0.00001 2.86087 R13 2.88444 -0.00001 -0.00001 -0.00001 -0.00002 2.88442 R14 2.06648 0.00000 0.00001 -0.00001 0.00000 2.06648 R15 2.06647 0.00000 0.00001 0.00000 0.00000 2.06647 R16 2.75878 0.00000 0.00000 0.00000 0.00000 2.75878 R17 2.19135 -0.00001 -0.00001 0.00001 0.00000 2.19135 A1 1.92480 0.00000 0.00000 0.00000 -0.00001 1.92480 A2 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A3 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A4 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A5 1.89987 0.00000 0.00000 0.00001 0.00000 1.89987 A6 1.88995 0.00000 0.00001 -0.00001 0.00000 1.88995 A7 1.91886 0.00000 0.00000 0.00001 0.00001 1.91887 A8 1.92549 0.00000 0.00001 0.00000 0.00001 1.92550 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91885 0.00000 0.00001 0.00000 0.00001 1.91886 A11 1.89302 -0.00001 -0.00003 0.00000 -0.00003 1.89299 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92158 0.00000 0.00001 -0.00001 0.00000 1.92158 A14 1.92410 0.00000 -0.00002 0.00003 0.00001 1.92411 A15 1.88994 0.00000 0.00001 -0.00001 0.00000 1.88995 A16 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A17 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A18 1.90293 0.00000 0.00000 -0.00001 -0.00001 1.90292 A19 1.91116 0.00000 0.00001 0.00001 0.00001 1.91117 A20 1.91367 0.00000 0.00001 0.00001 0.00001 1.91368 A21 1.92161 0.00000 0.00000 0.00000 0.00000 1.92161 A22 1.91112 0.00000 0.00001 0.00000 0.00001 1.91113 A23 1.88437 0.00000 -0.00001 -0.00001 -0.00002 1.88435 A24 1.92167 0.00000 -0.00001 -0.00001 -0.00002 1.92165 A25 1.88102 0.00000 -0.00002 0.00000 -0.00002 1.88100 A26 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A27 1.94997 0.00000 0.00000 -0.00002 -0.00002 1.94995 A28 1.89768 0.00000 -0.00002 0.00004 0.00001 1.89770 A29 1.92626 0.00000 0.00001 0.00000 0.00000 1.92626 A30 1.92624 0.00000 0.00003 -0.00001 0.00002 1.92626 A31 3.12401 0.00000 0.00000 -0.00001 -0.00002 3.12400 A32 3.13171 0.00000 -0.00001 -0.00002 -0.00003 3.13168 D1 -3.13404 0.00000 -0.00001 0.00005 0.00005 -3.13399 D2 1.05197 0.00000 -0.00002 0.00005 0.00002 1.05199 D3 -1.06481 0.00000 -0.00002 0.00005 0.00004 -1.06478 D4 -1.03359 0.00000 -0.00001 0.00006 0.00005 -1.03354 D5 -3.13076 0.00000 -0.00003 0.00005 0.00002 -3.13074 D6 1.03564 0.00000 -0.00003 0.00006 0.00003 1.03567 D7 1.05538 0.00000 -0.00001 0.00006 0.00005 1.05543 D8 -1.04179 0.00000 -0.00003 0.00005 0.00002 -1.04177 D9 3.12461 0.00000 -0.00002 0.00006 0.00003 3.12464 D10 -3.13926 0.00000 -0.00003 -0.00001 -0.00003 -3.13929 D11 -1.04052 0.00000 -0.00001 0.00000 -0.00001 -1.04053 D12 1.05173 0.00000 -0.00002 -0.00001 -0.00003 1.05169 D13 -1.04965 0.00000 -0.00004 0.00000 -0.00004 -1.04969 D14 1.04908 0.00000 -0.00002 0.00001 -0.00001 1.04907 D15 3.14133 0.00000 -0.00003 -0.00001 -0.00004 3.14129 D16 1.03996 0.00000 -0.00004 0.00000 -0.00004 1.03992 D17 3.13870 0.00000 -0.00002 0.00001 -0.00002 3.13868 D18 -1.05224 0.00000 -0.00004 -0.00001 -0.00004 -1.05228 D19 1.04211 0.00000 -0.00004 -0.00005 -0.00009 1.04202 D20 -1.05509 0.00000 -0.00006 -0.00006 -0.00012 -1.05521 D21 -3.12433 0.00000 -0.00004 -0.00005 -0.00009 -3.12442 D22 3.13104 0.00000 -0.00002 -0.00006 -0.00009 3.13095 D23 1.03384 0.00000 -0.00004 -0.00008 -0.00011 1.03373 D24 -1.03540 0.00000 -0.00002 -0.00006 -0.00009 -1.03548 D25 -1.05164 0.00000 -0.00002 -0.00007 -0.00009 -1.05173 D26 3.13435 0.00000 -0.00004 -0.00008 -0.00012 3.13423 D27 1.06511 0.00000 -0.00002 -0.00007 -0.00009 1.06501 D28 -3.10833 0.00000 0.00016 0.00003 0.00019 -3.10814 D29 -1.06309 0.00000 0.00013 0.00007 0.00020 -1.06289 D30 1.05586 0.00000 0.00017 0.00004 0.00021 1.05607 D31 -1.02273 0.00000 0.00016 0.00003 0.00020 -1.02253 D32 1.02251 0.00000 0.00013 0.00007 0.00020 1.02272 D33 3.14146 0.00000 0.00017 0.00005 0.00021 -3.14151 D34 1.06286 0.00000 0.00016 0.00003 0.00019 1.06305 D35 3.10810 0.00000 0.00013 0.00007 0.00019 3.10830 D36 -1.05613 0.00000 0.00016 0.00004 0.00020 -1.05593 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000486 0.000060 NO RMS Displacement 0.000124 0.000040 NO Predicted change in Energy=-1.909496D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324854 1.266814 -0.050474 2 1 0 -3.658029 2.302425 -0.112666 3 1 0 -3.686231 0.701199 -0.909886 4 1 0 -3.679792 0.811352 0.873696 5 6 0 -1.337131 -0.198541 0.030190 6 6 0 -1.290213 2.002902 1.150933 7 1 0 -0.246865 -0.213206 0.036026 8 1 0 -1.719725 -0.640725 0.949734 9 1 0 -1.718616 -0.745695 -0.832375 10 1 0 -1.680083 1.534573 2.054364 11 1 0 -0.200510 1.962424 1.148213 12 1 0 -1.630019 3.036139 1.085130 13 7 0 -1.811286 1.234797 -0.045068 14 6 0 -1.269131 1.842870 -1.335852 15 1 0 -0.178453 1.769276 -1.307143 16 1 0 -1.639873 1.240687 -2.169960 17 6 0 -1.680512 3.234877 -1.491862 18 7 0 -2.018752 4.339208 -1.595514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.090459 1.788933 0.000000 4 H 1.089733 1.787928 1.786992 0.000000 5 C 2.470793 3.414939 2.685433 2.686903 0.000000 6 C 2.474867 2.700546 3.417939 2.684536 2.470752 7 H 3.416425 4.241055 3.682408 3.679184 1.090380 8 H 2.686179 3.680740 3.020942 2.440526 1.089709 9 H 2.691016 3.683795 2.443567 3.030063 1.090380 10 H 2.684644 3.032802 3.675041 2.432255 2.686742 11 H 3.417931 3.695924 4.239895 3.675014 2.685452 12 H 2.700477 2.466957 3.695949 3.032482 3.414943 13 N 1.513917 2.134212 2.132617 2.124793 1.511603 14 C 2.491994 2.722904 2.706886 3.428909 2.457245 15 H 3.425131 3.717320 3.688239 4.234743 2.646374 16 H 2.707779 3.071270 2.463010 3.689098 2.646449 17 C 2.941892 2.584999 3.283462 3.932741 3.771327 18 N 3.678676 3.005753 4.060256 4.615390 4.868130 6 7 8 9 10 6 C 0.000000 7 H 2.691232 0.000000 8 H 2.685837 1.785204 0.000000 9 H 3.416406 1.789893 1.785198 0.000000 10 H 1.089733 3.030270 2.440021 3.678909 0.000000 11 H 1.090458 2.443865 3.020562 3.682565 1.786981 12 H 1.089668 3.684016 3.680449 4.241102 1.787910 13 N 1.513909 2.133237 2.124993 2.133258 2.124782 14 C 2.492018 2.674794 3.405169 2.675107 3.428920 15 H 2.707902 2.395625 3.643778 2.987070 3.689134 16 H 3.425137 2.986746 3.643978 2.396049 4.234726 17 C 2.941847 4.034732 4.580744 4.035013 3.932779 18 N 3.678596 5.150338 5.600664 5.150603 4.615441 11 12 13 14 15 11 H 0.000000 12 H 1.788949 0.000000 13 N 2.132595 2.134254 0.000000 14 C 2.706811 2.723102 1.526371 0.000000 15 H 2.463040 3.071637 2.131817 1.093535 0.000000 16 H 3.688217 3.717440 2.131803 1.093531 1.777528 17 C 3.283221 2.585137 2.471970 1.459883 2.106724 18 N 4.059944 3.005821 3.476248 2.619363 3.174021 16 17 18 16 H 0.000000 17 C 2.106718 0.000000 18 N 3.174015 1.159611 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765721 1.7564288 1.7396902 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9058003503 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= -0.000031 -0.000082 0.000005 Rot= 1.000000 -0.000015 0.000008 0.000011 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761169 A.U. after 7 cycles NFock= 7 Conv=0.84D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001517 -0.000000281 0.000000625 2 1 0.000000053 0.000000079 -0.000000097 3 1 0.000000082 0.000000129 -0.000000112 4 1 -0.000000757 0.000000184 -0.000000165 5 6 0.000000803 -0.000000678 0.000000237 6 6 0.000000044 0.000000815 0.000002325 7 1 -0.000000475 0.000000294 0.000000366 8 1 -0.000000557 0.000000940 0.000000293 9 1 -0.000000289 0.000000174 0.000000041 10 1 -0.000000005 0.000000308 -0.000000223 11 1 0.000000000 -0.000000139 -0.000000379 12 1 -0.000000319 -0.000000395 -0.000000229 13 7 -0.000001646 -0.000000084 -0.000001266 14 6 0.000000265 -0.000001532 -0.000000340 15 1 0.000000613 -0.000000267 0.000000084 16 1 0.000000321 -0.000000539 -0.000000195 17 6 -0.000000824 0.000003830 -0.000000486 18 7 0.000001175 -0.000002837 -0.000000478 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003830 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002777 RMS 0.000000523 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= -1.74D-09 DEPred=-1.91D-09 R= 9.12D-01 Trust test= 9.12D-01 RLast= 6.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00275 0.00525 0.04514 Eigenvalues --- 0.04837 0.04941 0.05146 0.05526 0.05788 Eigenvalues --- 0.05797 0.05819 0.05845 0.05870 0.05919 Eigenvalues --- 0.06041 0.06634 0.14589 0.14955 0.15292 Eigenvalues --- 0.15795 0.15944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.16107 0.16512 Eigenvalues --- 0.23780 0.28972 0.30920 0.31002 0.32704 Eigenvalues --- 0.34191 0.34408 0.34593 0.34742 0.34769 Eigenvalues --- 0.34796 0.34808 0.34817 0.34852 0.34871 Eigenvalues --- 0.34907 0.36359 1.23274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.65094251D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.79902 0.11554 0.06148 0.02390 0.00006 Iteration 1 RMS(Cart)= 0.00001970 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 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86089 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85652 0.00000 0.00000 0.00000 0.00000 2.85651 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 2.86087 0.00000 0.00000 0.00001 0.00000 2.86088 R13 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75878 0.00000 0.00000 0.00000 0.00000 2.75878 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A2 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A3 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A4 1.92160 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A6 1.88995 0.00000 0.00000 0.00000 0.00001 1.88996 A7 1.91887 0.00000 0.00000 0.00001 0.00000 1.91887 A8 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A11 1.89299 0.00000 0.00000 -0.00001 -0.00001 1.89299 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A13 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A14 1.92411 0.00000 -0.00001 0.00001 0.00000 1.92411 A15 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A16 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A17 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A18 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A19 1.91117 0.00000 0.00000 0.00000 0.00000 1.91117 A20 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A21 1.92161 0.00000 0.00000 0.00000 0.00000 1.92162 A22 1.91113 0.00000 0.00000 0.00000 0.00000 1.91112 A23 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88434 A24 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A25 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A26 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A27 1.94995 0.00000 0.00000 0.00000 0.00000 1.94996 A28 1.89770 0.00000 -0.00001 0.00001 0.00000 1.89770 A29 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A30 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A31 3.12400 0.00000 0.00001 0.00000 0.00001 3.12400 A32 3.13168 0.00000 0.00001 0.00000 0.00001 3.13169 D1 -3.13399 0.00000 -0.00001 -0.00002 -0.00003 -3.13402 D2 1.05199 0.00000 -0.00001 -0.00001 -0.00002 1.05197 D3 -1.06478 0.00000 -0.00001 -0.00002 -0.00003 -1.06481 D4 -1.03354 0.00000 -0.00001 -0.00002 -0.00003 -1.03357 D5 -3.13074 0.00000 -0.00001 -0.00001 -0.00002 -3.13077 D6 1.03567 0.00000 -0.00001 -0.00002 -0.00003 1.03564 D7 1.05543 0.00000 -0.00001 -0.00002 -0.00003 1.05540 D8 -1.04177 0.00000 -0.00001 -0.00001 -0.00002 -1.04180 D9 3.12464 0.00000 -0.00001 -0.00002 -0.00003 3.12461 D10 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D11 -1.04053 0.00000 0.00000 0.00000 0.00000 -1.04053 D12 1.05169 0.00000 0.00000 0.00000 0.00000 1.05169 D13 -1.04969 0.00000 0.00000 0.00000 0.00000 -1.04968 D14 1.04907 0.00000 0.00000 0.00000 0.00000 1.04907 D15 3.14129 0.00000 0.00000 0.00000 0.00000 3.14130 D16 1.03992 0.00000 0.00000 0.00000 0.00000 1.03992 D17 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D18 -1.05228 0.00000 0.00000 0.00000 0.00000 -1.05228 D19 1.04202 0.00000 0.00001 0.00002 0.00003 1.04205 D20 -1.05521 0.00000 0.00001 0.00002 0.00004 -1.05517 D21 -3.12442 0.00000 0.00001 0.00003 0.00004 -3.12438 D22 3.13095 0.00000 0.00001 0.00002 0.00003 3.13099 D23 1.03373 0.00000 0.00001 0.00002 0.00004 1.03376 D24 -1.03548 0.00000 0.00001 0.00003 0.00004 -1.03544 D25 -1.05173 0.00000 0.00001 0.00002 0.00003 -1.05170 D26 3.13423 0.00000 0.00002 0.00002 0.00004 3.13426 D27 1.06501 0.00000 0.00001 0.00003 0.00004 1.06506 D28 -3.10814 0.00000 0.00000 0.00000 -0.00001 -3.10815 D29 -1.06289 0.00000 -0.00001 0.00000 -0.00001 -1.06290 D30 1.05607 0.00000 -0.00001 0.00000 -0.00001 1.05606 D31 -1.02253 0.00000 -0.00001 0.00000 -0.00001 -1.02254 D32 1.02272 0.00000 -0.00001 0.00000 -0.00001 1.02271 D33 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D34 1.06305 0.00000 0.00000 -0.00001 -0.00001 1.06303 D35 3.10830 0.00000 -0.00001 0.00000 -0.00002 3.10828 D36 -1.05593 0.00000 -0.00001 -0.00001 -0.00001 -1.05594 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000066 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-8.417043D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324854 1.266817 -0.050471 2 1 0 -3.658028 2.302431 -0.112634 3 1 0 -3.686231 0.701228 -0.909899 4 1 0 -3.679797 0.811330 0.873686 5 6 0 -1.337134 -0.198538 0.030190 6 6 0 -1.290213 2.002899 1.150940 7 1 0 -0.246869 -0.213203 0.036029 8 1 0 -1.719735 -0.640715 0.949733 9 1 0 -1.718620 -0.745689 -0.832378 10 1 0 -1.680052 1.534546 2.054370 11 1 0 -0.200508 1.962449 1.148195 12 1 0 -1.630047 3.036128 1.085157 13 7 0 -1.811288 1.234799 -0.045066 14 6 0 -1.269128 1.842867 -1.335851 15 1 0 -0.178449 1.769277 -1.307134 16 1 0 -1.639860 1.240676 -2.169958 17 6 0 -1.680512 3.234873 -1.491876 18 7 0 -2.018751 4.339202 -1.595549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.090459 1.788932 0.000000 4 H 1.089733 1.787927 1.786991 0.000000 5 C 2.470790 3.414936 2.685442 2.686892 0.000000 6 C 2.474868 2.700534 3.417939 2.684552 2.470750 7 H 3.416421 4.241051 3.682414 3.679175 1.090380 8 H 2.686168 3.680721 3.020952 2.440504 1.089709 9 H 2.691012 3.683798 2.443577 3.030045 1.090380 10 H 2.684662 3.032811 3.675060 2.432291 2.686723 11 H 3.417930 3.695906 4.239893 3.675035 2.685464 12 H 2.700460 2.466926 3.695930 3.032478 3.414940 13 N 1.513915 2.134210 2.132615 2.124796 1.511602 14 C 2.491997 2.722922 2.706873 3.428914 2.457239 15 H 3.425133 3.717331 3.688232 4.234746 2.646371 16 H 2.707788 3.071304 2.463003 3.689098 2.646437 17 C 2.941897 2.585020 3.283438 3.932758 3.771326 18 N 3.678685 3.005779 4.060229 4.615417 4.868132 6 7 8 9 10 6 C 0.000000 7 H 2.691226 0.000000 8 H 2.685828 1.785205 0.000000 9 H 3.416404 1.789895 1.785200 0.000000 10 H 1.089732 3.030238 2.439992 3.678896 0.000000 11 H 1.090459 2.443874 3.020580 3.682573 1.786982 12 H 1.089668 3.684019 3.680429 4.241099 1.787910 13 N 1.513911 2.133235 2.124985 2.133256 2.124784 14 C 2.492024 2.674788 3.405161 2.675098 3.428925 15 H 2.707900 2.395619 3.643772 2.987068 3.689122 16 H 3.425142 2.986732 3.643966 2.396032 4.234729 17 C 2.941865 4.034731 4.580740 4.035005 3.932808 18 N 3.678625 5.150340 5.600665 5.150595 4.615487 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 N 2.132594 2.134254 0.000000 14 C 2.706795 2.723127 1.526371 0.000000 15 H 2.463015 3.071662 2.131816 1.093536 0.000000 16 H 3.688202 3.717462 2.131804 1.093531 1.777528 17 C 3.283208 2.585179 2.471974 1.459885 2.106726 18 N 4.059938 3.005875 3.476256 2.619364 3.174021 16 17 18 16 H 0.000000 17 C 2.106721 0.000000 18 N 3.174014 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765653 1.7564239 1.7396847 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9056287713 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 off. 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\nl411\Desktop\Mini Project\Part 2\nl_mlc5_opt2_631g_dp.chk" B after Tr= -0.000002 0.000000 0.000008 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=85137506. 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) = -306.393761169 A.U. after 6 cycles NFock= 6 Conv=0.49D-09 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000946 0.000000233 -0.000000026 2 1 -0.000000041 0.000000149 -0.000000361 3 1 -0.000000085 -0.000000011 -0.000000096 4 1 -0.000000180 0.000000269 -0.000000066 5 6 0.000000067 -0.000000633 0.000000581 6 6 0.000000202 0.000000656 0.000000555 7 1 -0.000000254 -0.000000099 0.000000367 8 1 -0.000000137 -0.000000069 0.000000197 9 1 -0.000000024 -0.000000078 0.000000390 10 1 -0.000000333 0.000000205 -0.000000123 11 1 -0.000000153 -0.000000004 0.000000018 12 1 -0.000000039 0.000000112 -0.000000297 13 7 -0.000000924 0.000000017 -0.000000799 14 6 0.000000063 -0.000000126 0.000000147 15 1 0.000000138 -0.000000131 0.000000023 16 1 0.000000189 -0.000000178 0.000000078 17 6 0.000000216 -0.000000053 -0.000000164 18 7 0.000000348 -0.000000259 -0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000946 RMS 0.000000321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000868 RMS 0.000000158 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= -7.83D-11 DEPred=-8.42D-11 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.46D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00318 0.00525 0.04739 Eigenvalues --- 0.04842 0.04988 0.05112 0.05559 0.05775 Eigenvalues --- 0.05807 0.05832 0.05850 0.05871 0.05920 Eigenvalues --- 0.06058 0.06569 0.14407 0.14876 0.14965 Eigenvalues --- 0.15803 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16105 0.16196 0.17342 Eigenvalues --- 0.23830 0.27896 0.30769 0.31769 0.33019 Eigenvalues --- 0.34151 0.34405 0.34659 0.34740 0.34786 Eigenvalues --- 0.34791 0.34816 0.34834 0.34850 0.34867 Eigenvalues --- 0.35124 0.36516 1.23287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.59394055D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88083 0.12944 0.00107 -0.00635 -0.00500 Iteration 1 RMS(Cart)= 0.00000384 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 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R2 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R3 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R4 2.86089 0.00000 0.00000 0.00000 0.00000 2.86088 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85651 0.00000 0.00000 0.00000 0.00000 2.85652 R9 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R10 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R11 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R12 2.86088 0.00000 0.00000 0.00000 0.00000 2.86088 R13 2.88442 0.00000 0.00000 0.00000 0.00000 2.88442 R14 2.06648 0.00000 0.00000 0.00000 0.00000 2.06648 R15 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R16 2.75878 0.00000 0.00000 0.00000 0.00000 2.75878 R17 2.19135 0.00000 0.00000 0.00000 0.00000 2.19135 A1 1.92480 0.00000 0.00000 0.00000 0.00000 1.92480 A2 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A3 1.90286 0.00000 0.00000 0.00000 0.00000 1.90286 A4 1.92159 0.00000 0.00000 0.00000 0.00000 1.92159 A5 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A6 1.88996 0.00000 0.00000 0.00000 0.00000 1.88996 A7 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A8 1.92550 0.00000 0.00000 0.00000 0.00000 1.92550 A9 1.90357 0.00000 0.00000 0.00000 0.00000 1.90357 A10 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A11 1.89299 0.00000 0.00000 0.00000 0.00000 1.89299 A12 1.90360 0.00000 0.00000 0.00000 0.00000 1.90359 A13 1.92158 0.00000 0.00000 0.00000 0.00000 1.92158 A14 1.92411 0.00000 0.00000 0.00000 0.00000 1.92411 A15 1.88995 0.00000 0.00000 0.00000 0.00000 1.88995 A16 1.92482 0.00000 0.00000 0.00000 0.00000 1.92482 A17 1.89985 0.00000 0.00000 0.00000 0.00000 1.89985 A18 1.90292 0.00000 0.00000 0.00000 0.00000 1.90292 A19 1.91117 0.00000 0.00000 0.00000 0.00000 1.91117 A20 1.91368 0.00000 0.00000 0.00000 0.00000 1.91368 A21 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A22 1.91112 0.00000 0.00000 0.00000 0.00000 1.91112 A23 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A24 1.92165 0.00000 0.00000 0.00000 0.00000 1.92165 A25 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A26 1.88098 0.00000 0.00000 0.00000 0.00000 1.88098 A27 1.94996 0.00000 0.00000 0.00000 0.00000 1.94996 A28 1.89770 0.00000 0.00000 0.00000 0.00000 1.89770 A29 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A30 1.92626 0.00000 0.00000 0.00000 0.00000 1.92626 A31 3.12400 0.00000 0.00000 0.00000 0.00000 3.12400 A32 3.13169 0.00000 0.00000 0.00000 0.00000 3.13169 D1 -3.13402 0.00000 0.00000 0.00000 0.00001 -3.13401 D2 1.05197 0.00000 0.00000 0.00000 0.00001 1.05198 D3 -1.06481 0.00000 0.00000 0.00001 0.00001 -1.06480 D4 -1.03357 0.00000 0.00000 0.00000 0.00001 -1.03357 D5 -3.13077 0.00000 0.00000 0.00000 0.00001 -3.13076 D6 1.03564 0.00000 0.00000 0.00000 0.00001 1.03565 D7 1.05540 0.00000 0.00000 0.00000 0.00001 1.05541 D8 -1.04180 0.00000 0.00000 0.00000 0.00001 -1.04179 D9 3.12461 0.00000 0.00000 0.00001 0.00001 3.12462 D10 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13928 D11 -1.04053 0.00000 0.00000 0.00000 0.00000 -1.04053 D12 1.05169 0.00000 0.00000 0.00000 0.00000 1.05169 D13 -1.04968 0.00000 0.00000 0.00000 0.00000 -1.04968 D14 1.04907 0.00000 0.00000 0.00000 0.00000 1.04907 D15 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D16 1.03992 0.00000 0.00000 0.00000 0.00000 1.03992 D17 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D18 -1.05228 0.00000 0.00000 0.00000 0.00000 -1.05228 D19 1.04205 0.00000 0.00000 0.00000 -0.00001 1.04205 D20 -1.05517 0.00000 0.00000 0.00000 -0.00001 -1.05518 D21 -3.12438 0.00000 0.00000 0.00000 -0.00001 -3.12438 D22 3.13099 0.00000 0.00000 0.00000 -0.00001 3.13098 D23 1.03376 0.00000 0.00000 0.00000 -0.00001 1.03376 D24 -1.03544 0.00000 0.00000 0.00000 -0.00001 -1.03545 D25 -1.05170 0.00000 0.00000 0.00000 -0.00001 -1.05171 D26 3.13426 0.00000 0.00000 0.00000 -0.00001 3.13426 D27 1.06506 0.00000 0.00000 0.00000 -0.00001 1.06505 D28 -3.10815 0.00000 0.00000 0.00000 0.00000 -3.10815 D29 -1.06290 0.00000 0.00000 0.00000 0.00000 -1.06290 D30 1.05606 0.00000 0.00000 0.00000 0.00000 1.05606 D31 -1.02254 0.00000 0.00000 0.00000 0.00000 -1.02254 D32 1.02271 0.00000 0.00000 0.00000 0.00000 1.02271 D33 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D34 1.06303 0.00000 0.00000 0.00000 0.00000 1.06303 D35 3.10828 0.00000 0.00000 0.00000 0.00000 3.10828 D36 -1.05594 0.00000 0.00000 0.00000 0.00000 -1.05594 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-6.528655D-12 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(1,13) 1.5139 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R7 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5116 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,11) 1.0905 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(6,13) 1.5139 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5264 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0935 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R16 R(14,17) 1.4599 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2828 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.2452 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.0257 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0993 -DE/DX = 0.0 ! ! A5 A(3,1,13) 108.8545 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.2868 -DE/DX = 0.0 ! ! A7 A(7,5,8) 109.9433 -DE/DX = 0.0 ! ! A8 A(7,5,9) 110.3233 -DE/DX = 0.0 ! ! A9 A(7,5,13) 109.0664 -DE/DX = 0.0 ! ! A10 A(8,5,9) 109.9428 -DE/DX = 0.0 ! ! A11 A(8,5,13) 108.4601 -DE/DX = 0.0 ! ! A12 A(9,5,13) 109.068 -DE/DX = 0.0 ! ! A13 A(10,6,11) 110.0985 -DE/DX = 0.0 ! ! A14 A(10,6,12) 110.2432 -DE/DX = 0.0 ! ! A15 A(10,6,13) 108.2861 -DE/DX = 0.0 ! ! A16 A(11,6,12) 110.2842 -DE/DX = 0.0 ! ! A17 A(11,6,13) 108.8532 -DE/DX = 0.0 ! ! A18 A(12,6,13) 109.0291 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.5018 -DE/DX = 0.0 ! ! A20 A(1,13,6) 109.6456 -DE/DX = 0.0 ! ! A21 A(1,13,14) 110.1006 -DE/DX = 0.0 ! ! A22 A(5,13,6) 109.4994 -DE/DX = 0.0 ! ! A23 A(5,13,14) 107.9649 -DE/DX = 0.0 ! ! A24 A(6,13,14) 110.1026 -DE/DX = 0.0 ! ! A25 A(13,14,15) 107.7732 -DE/DX = 0.0 ! ! A26 A(13,14,16) 107.7725 -DE/DX = 0.0 ! ! A27 A(13,14,17) 111.7243 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.73 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.3668 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.3666 -DE/DX = 0.0 ! ! A31 L(14,17,18,2,-1) 178.9922 -DE/DX = 0.0 ! ! A32 L(14,17,18,2,-2) 179.4324 -DE/DX = 0.0 ! ! D1 D(2,1,13,5) -179.566 -DE/DX = 0.0 ! ! D2 D(2,1,13,6) 60.2734 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -61.009 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -59.2193 -DE/DX = 0.0 ! ! D5 D(3,1,13,6) -179.3798 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 59.3378 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) 60.47 -DE/DX = 0.0 ! ! D8 D(4,1,13,6) -59.6906 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.027 -DE/DX = 0.0 ! ! D10 D(7,5,13,1) -179.8678 -DE/DX = 0.0 ! ! D11 D(7,5,13,6) -59.6179 -DE/DX = 0.0 ! ! D12 D(7,5,13,14) 60.2576 -DE/DX = 0.0 ! ! D13 D(8,5,13,1) -60.1425 -DE/DX = 0.0 ! ! D14 D(8,5,13,6) 60.1074 -DE/DX = 0.0 ! ! D15 D(8,5,13,14) 179.983 -DE/DX = 0.0 ! ! D16 D(9,5,13,1) 59.5832 -DE/DX = 0.0 ! ! D17 D(9,5,13,6) 179.833 -DE/DX = 0.0 ! ! D18 D(9,5,13,14) -60.2914 -DE/DX = 0.0 ! ! D19 D(10,6,13,1) 59.7052 -DE/DX = 0.0 ! ! D20 D(10,6,13,5) -60.4568 -DE/DX = 0.0 ! ! D21 D(10,6,13,14) -179.0136 -DE/DX = 0.0 ! ! D22 D(11,6,13,1) 179.3923 -DE/DX = 0.0 ! ! D23 D(11,6,13,5) 59.2303 -DE/DX = 0.0 ! ! D24 D(11,6,13,14) -59.3264 -DE/DX = 0.0 ! ! D25 D(12,6,13,1) -60.258 -DE/DX = 0.0 ! ! D26 D(12,6,13,5) 179.58 -DE/DX = 0.0 ! ! D27 D(12,6,13,14) 61.0232 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) -178.0836 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -60.8996 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 60.508 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -58.5873 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) 58.5967 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) -179.9957 -DE/DX = 0.0 ! ! D34 D(6,13,14,15) 60.9073 -DE/DX = 0.0 ! ! D35 D(6,13,14,16) 178.0913 -DE/DX = 0.0 ! ! D36 D(6,13,14,17) -60.5011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.324854 1.266817 -0.050471 2 1 0 -3.658028 2.302431 -0.112634 3 1 0 -3.686231 0.701228 -0.909899 4 1 0 -3.679797 0.811330 0.873686 5 6 0 -1.337134 -0.198538 0.030190 6 6 0 -1.290213 2.002899 1.150940 7 1 0 -0.246869 -0.213203 0.036029 8 1 0 -1.719735 -0.640715 0.949733 9 1 0 -1.718620 -0.745689 -0.832378 10 1 0 -1.680052 1.534546 2.054370 11 1 0 -0.200508 1.962449 1.148195 12 1 0 -1.630047 3.036128 1.085157 13 7 0 -1.811288 1.234799 -0.045066 14 6 0 -1.269128 1.842867 -1.335851 15 1 0 -0.178449 1.769277 -1.307134 16 1 0 -1.639860 1.240676 -2.169958 17 6 0 -1.680512 3.234873 -1.491876 18 7 0 -2.018751 4.339202 -1.595549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089662 0.000000 3 H 1.090459 1.788932 0.000000 4 H 1.089733 1.787927 1.786991 0.000000 5 C 2.470790 3.414936 2.685442 2.686892 0.000000 6 C 2.474868 2.700534 3.417939 2.684552 2.470750 7 H 3.416421 4.241051 3.682414 3.679175 1.090380 8 H 2.686168 3.680721 3.020952 2.440504 1.089709 9 H 2.691012 3.683798 2.443577 3.030045 1.090380 10 H 2.684662 3.032811 3.675060 2.432291 2.686723 11 H 3.417930 3.695906 4.239893 3.675035 2.685464 12 H 2.700460 2.466926 3.695930 3.032478 3.414940 13 N 1.513915 2.134210 2.132615 2.124796 1.511602 14 C 2.491997 2.722922 2.706873 3.428914 2.457239 15 H 3.425133 3.717331 3.688232 4.234746 2.646371 16 H 2.707788 3.071304 2.463003 3.689098 2.646437 17 C 2.941897 2.585020 3.283438 3.932758 3.771326 18 N 3.678685 3.005779 4.060229 4.615417 4.868132 6 7 8 9 10 6 C 0.000000 7 H 2.691226 0.000000 8 H 2.685828 1.785205 0.000000 9 H 3.416404 1.789895 1.785200 0.000000 10 H 1.089732 3.030238 2.439992 3.678896 0.000000 11 H 1.090459 2.443874 3.020580 3.682573 1.786982 12 H 1.089668 3.684019 3.680429 4.241099 1.787910 13 N 1.513911 2.133235 2.124985 2.133256 2.124784 14 C 2.492024 2.674788 3.405161 2.675098 3.428925 15 H 2.707900 2.395619 3.643772 2.987068 3.689122 16 H 3.425142 2.986732 3.643966 2.396032 4.234729 17 C 2.941865 4.034731 4.580740 4.035005 3.932808 18 N 3.678625 5.150340 5.600665 5.150595 4.615487 11 12 13 14 15 11 H 0.000000 12 H 1.788950 0.000000 13 N 2.132594 2.134254 0.000000 14 C 2.706795 2.723127 1.526371 0.000000 15 H 2.463015 3.071662 2.131816 1.093536 0.000000 16 H 3.688202 3.717462 2.131804 1.093531 1.777528 17 C 3.283208 2.585179 2.471974 1.459885 2.106726 18 N 4.059938 3.005875 3.476256 2.619364 3.174021 16 17 18 16 H 0.000000 17 C 2.106721 0.000000 18 N 3.174014 1.159610 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765653 1.7564239 1.7396847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -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 -- -0.71781 -0.66918 -0.65223 -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 -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02380 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64204 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69545 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74516 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82386 0.99769 1.02747 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25279 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37104 1.45171 1.52359 Alpha virt. eigenvalues -- 1.55028 1.60005 1.60936 1.61380 1.63370 Alpha virt. eigenvalues -- 1.65753 1.66703 1.68697 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86020 1.86804 1.89076 1.89090 1.90518 Alpha virt. eigenvalues -- 1.90878 1.92028 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38772 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67043 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71235 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15004 3.19421 Alpha virt. eigenvalues -- 3.20224 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953244 0.387882 0.388588 0.389954 -0.043505 -0.044242 2 H 0.387882 0.469175 -0.021644 -0.020524 0.003515 -0.002683 3 H 0.388588 -0.021644 0.497748 -0.022773 -0.002729 0.003663 4 H 0.389954 -0.020524 -0.022773 0.490770 -0.002939 -0.003285 5 C -0.043505 0.003515 -0.002729 -0.002939 4.926302 -0.043511 6 C -0.044242 -0.002683 0.003663 -0.003285 -0.043511 4.953244 7 H 0.003738 -0.000174 0.000011 0.000032 0.389359 -0.002931 8 H -0.003009 -0.000007 -0.000379 0.002964 0.391930 -0.003012 9 H -0.002932 0.000025 0.003108 -0.000404 0.389360 0.003738 10 H -0.003286 -0.000363 0.000030 0.003275 -0.002943 0.389952 11 H 0.003663 0.000029 -0.000188 0.000030 -0.002726 0.388590 12 H -0.002682 0.002661 0.000029 -0.000364 0.003515 0.387882 13 N 0.229817 -0.027987 -0.029741 -0.028146 0.234965 0.229813 14 C -0.042357 -0.006127 -0.001305 0.003877 -0.045880 -0.042352 15 H 0.003578 0.000103 0.000016 -0.000144 -0.002248 -0.002918 16 H -0.002918 -0.000257 0.003120 -0.000047 -0.002245 0.003579 17 C -0.005726 0.009688 -0.001203 0.000176 0.004182 -0.005723 18 N -0.001584 0.002227 -0.000019 0.000025 -0.000043 -0.001583 7 8 9 10 11 12 1 C 0.003738 -0.003009 -0.002932 -0.003286 0.003663 -0.002682 2 H -0.000174 -0.000007 0.000025 -0.000363 0.000029 0.002661 3 H 0.000011 -0.000379 0.003108 0.000030 -0.000188 0.000029 4 H 0.000032 0.002964 -0.000404 0.003275 0.000030 -0.000364 5 C 0.389359 0.391930 0.389360 -0.002943 -0.002726 0.003515 6 C -0.002931 -0.003012 0.003738 0.389952 0.388590 0.387882 7 H 0.495966 -0.022245 -0.023096 -0.000404 0.003106 0.000025 8 H -0.022245 0.488262 -0.022244 0.002967 -0.000379 -0.000007 9 H -0.023096 -0.022244 0.495956 0.000032 0.000011 -0.000174 10 H -0.000404 0.002967 0.000032 0.490777 -0.022774 -0.020525 11 H 0.003106 -0.000379 0.000011 -0.022774 0.497748 -0.021642 12 H 0.000025 -0.000007 -0.000174 -0.020525 -0.021642 0.469171 13 N -0.028733 -0.028041 -0.028730 -0.028145 -0.029744 -0.027983 14 C -0.003099 0.003615 -0.003098 0.003877 -0.001304 -0.006125 15 H 0.003456 -0.000018 -0.000470 -0.000047 0.003119 -0.000256 16 H -0.000471 -0.000018 0.003454 -0.000144 0.000016 0.000103 17 C 0.000126 -0.000216 0.000126 0.000176 -0.001204 0.009683 18 N 0.000001 0.000000 0.000001 0.000025 -0.000019 0.002226 13 14 15 16 17 18 1 C 0.229817 -0.042357 0.003578 -0.002918 -0.005726 -0.001584 2 H -0.027987 -0.006127 0.000103 -0.000257 0.009688 0.002227 3 H -0.029741 -0.001305 0.000016 0.003120 -0.001203 -0.000019 4 H -0.028146 0.003877 -0.000144 -0.000047 0.000176 0.000025 5 C 0.234965 -0.045880 -0.002248 -0.002245 0.004182 -0.000043 6 C 0.229813 -0.042352 -0.002918 0.003579 -0.005723 -0.001583 7 H -0.028733 -0.003099 0.003456 -0.000471 0.000126 0.000001 8 H -0.028041 0.003615 -0.000018 -0.000018 -0.000216 0.000000 9 H -0.028730 -0.003098 -0.000470 0.003454 0.000126 0.000001 10 H -0.028145 0.003877 -0.000047 -0.000144 0.000176 0.000025 11 H -0.029744 -0.001304 0.003119 0.000016 -0.001204 -0.000019 12 H -0.027983 -0.006125 -0.000256 0.000103 0.009683 0.002226 13 N 6.853263 0.221234 -0.031022 -0.031024 -0.037544 -0.001096 14 C 0.221234 5.056421 0.386242 0.386245 0.258830 -0.080167 15 H -0.031022 0.386242 0.471663 -0.020933 -0.029255 -0.000374 16 H -0.031024 0.386245 -0.020933 0.471662 -0.029258 -0.000374 17 C -0.037544 0.258830 -0.029255 -0.029258 4.680688 0.792323 18 N -0.001096 -0.080167 -0.000374 -0.000374 0.792323 6.682906 Mulliken charges: 1 1 C -0.208222 2 H 0.204460 3 H 0.183668 4 H 0.187524 5 C -0.194358 6 C -0.208221 7 H 0.185332 8 H 0.189834 9 H 0.185338 10 H 0.187520 11 H 0.183668 12 H 0.204462 13 N -0.411155 14 C -0.088527 15 H 0.219508 16 H 0.219510 17 C 0.354131 18 N -0.394475 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367430 5 C 0.366147 6 C 0.367430 13 N -0.411155 14 C 0.350492 17 C 0.354131 18 N -0.394475 Electronic spatial extent (au): = 2121.6135 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9931 Y= 3.3482 Z= 0.1685 Tot= 8.6677 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2077 YY= -44.1777 ZZ= -35.0807 XY= -3.7959 XZ= -1.5507 YZ= 4.3967 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.2810 YY= -10.6890 ZZ= -1.5920 XY= -3.7959 XZ= -1.5507 YZ= 4.3967 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 166.2175 YYY= -284.1306 ZZZ= 48.4235 XYY= 89.8598 XXY= -64.9516 XXZ= 20.7180 XZZ= 66.6617 YZZ= -74.1620 YYZ= 43.4014 XYZ= -11.8068 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.8945 YYYY= -1716.0711 ZZZZ= -317.3917 XXXY= 379.2152 XXXZ= -102.4779 YYYX= 559.1671 YYYZ= 319.1850 ZZZX= -94.6757 ZZZY= 189.4210 XXYY= -430.1259 XXZZ= -212.0392 YYZZ= -308.1775 XXYZ= 87.7614 YYXZ= -93.2278 ZZXY= 149.1700 N-N= 3.159056287713D+02 E-N=-1.330070237422D+03 KE= 3.033943362956D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|C5H11N2(1+)|NL41 1|04-Mar-2014|0||# opt=tight b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver=9||Title Card Required||1,1|C,-3.3248544662, 1.2668171823,-0.0504707288|H,-3.6580279137,2.3024305014,-0.1126339266| H,-3.6862309859,0.7012278957,-0.9098992035|H,-3.6797969533,0.811329646 ,0.8736856106|C,-1.3371342109,-0.1985376269,0.0301895117|C,-1.29021252 77,2.0028994387,1.1509395556|H,-0.2468689056,-0.2132025462,0.036029197 5|H,-1.7197353016,-0.6407153621,0.9497332807|H,-1.7186202594,-0.745689 117,-0.8323775502|H,-1.6800522284,1.534546394,2.0543704296|H,-0.200507 918,1.9624485047,1.1481954986|H,-1.6300472049,3.0361276787,1.085157489 7|N,-1.8112875092,1.2347991706,-0.0450664699|C,-1.2691277826,1.8428667 888,-1.3358513154|H,-0.1784492102,1.7692765315,-1.3071338468|H,-1.6398 601672,1.2406756634,-2.16995812|C,-1.6805116593,3.2348734061,-1.491875 9939|N,-2.0187507956,4.3392018504,-1.5955494191||Version=EM64W-G09RevD .01|HF=-306.3937612|RMSD=4.865e-010|RMSF=3.210e-007|Dipole=0.3000652,- 2.1072274,0.782731|Quadrupole=9.1306298,-7.9469961,-1.1836337,-2.82218 55,-1.1528894,3.2688599|PG=C01 [X(C5H11N2)]||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 12 minutes 16.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 04 19:47:40 2014.