Entering Link 1 = C:\G09W\l1.exe PID= 5328. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** ------------------------------------------ # opt b3lyp/3-21g geom=connectivity nosymm ------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-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; ---------------- NMe3CH2CN+ 3-21G ---------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C 0.09776 0.32336 1.2574 H 1.16776 0.32165 1.25838 H -0.2573 1.33273 1.25643 H -0.26051 -0.17991 2.13106 C -1.95558 -0.40258 0. H -2.31224 0.60623 0.00038 H -2.31226 -0.90665 -0.87384 H -2.31226 -0.9073 0.87346 C 0.09773 -1.85453 0. H -0.25915 -2.359 -0.87352 H 1.16773 -1.85454 -0.00026 H -0.25873 -2.35885 0.87378 C 0.09776 0.32336 -1.2574 H 1.16776 0.32352 -1.25731 H -0.25906 1.33211 -1.2575 C -0.41535 -0.40276 -2.51481 N -0.80185 -0.94971 -3.46194 N -0.41558 -0.4026 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,18) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,18) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,18) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.54 estimate D2E/DX2 ! ! R16 R(13,18) 1.54 estimate D2E/DX2 ! ! R17 R(16,17) 1.16 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,18) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,18) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,18) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,18) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,18) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,18) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4713 estimate D2E/DX2 ! ! A21 A(14,13,18) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,18) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,18,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,18,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,18,13) 109.4713 estimate D2E/DX2 ! ! A28 A(5,18,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,18,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,18,13) 109.4712 estimate D2E/DX2 ! ! A31 L(13,16,17,7,-1) 180.0 estimate D2E/DX2 ! ! A32 L(13,16,17,7,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,18,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,18,9) 59.8889 estimate D2E/DX2 ! ! D3 D(2,1,18,13) -60.1111 estimate D2E/DX2 ! ! D4 D(3,1,18,5) -60.1111 estimate D2E/DX2 ! ! D5 D(3,1,18,9) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,18,13) 59.8889 estimate D2E/DX2 ! ! D7 D(4,1,18,5) 59.8889 estimate D2E/DX2 ! ! D8 D(4,1,18,9) -60.1111 estimate D2E/DX2 ! ! D9 D(4,1,18,13) 179.8889 estimate D2E/DX2 ! ! D10 D(6,5,18,1) 59.9786 estimate D2E/DX2 ! ! D11 D(6,5,18,9) 179.9786 estimate D2E/DX2 ! ! D12 D(6,5,18,13) -60.0214 estimate D2E/DX2 ! ! D13 D(7,5,18,1) 179.9786 estimate D2E/DX2 ! ! D14 D(7,5,18,9) -60.0214 estimate D2E/DX2 ! ! D15 D(7,5,18,13) 59.9786 estimate D2E/DX2 ! ! D16 D(8,5,18,1) -60.0214 estimate D2E/DX2 ! ! D17 D(8,5,18,9) 59.9786 estimate D2E/DX2 ! ! D18 D(8,5,18,13) 179.9786 estimate D2E/DX2 ! ! D19 D(10,9,18,1) 179.9854 estimate D2E/DX2 ! ! D20 D(10,9,18,5) 59.9855 estimate D2E/DX2 ! ! D21 D(10,9,18,13) -60.0145 estimate D2E/DX2 ! ! D22 D(11,9,18,1) -60.0145 estimate D2E/DX2 ! ! D23 D(11,9,18,5) 179.9855 estimate D2E/DX2 ! ! D24 D(11,9,18,13) 59.9855 estimate D2E/DX2 ! ! D25 D(12,9,18,1) 59.9855 estimate D2E/DX2 ! ! D26 D(12,9,18,5) -60.0145 estimate D2E/DX2 ! ! D27 D(12,9,18,13) 179.9855 estimate D2E/DX2 ! ! D28 D(14,13,18,1) 59.9888 estimate D2E/DX2 ! ! D29 D(14,13,18,5) 179.9888 estimate D2E/DX2 ! ! D30 D(14,13,18,9) -60.0112 estimate D2E/DX2 ! ! D31 D(15,13,18,1) -60.0112 estimate D2E/DX2 ! ! D32 D(15,13,18,5) 59.9888 estimate D2E/DX2 ! ! D33 D(15,13,18,9) 179.9888 estimate D2E/DX2 ! ! D34 D(16,13,18,1) 179.9888 estimate D2E/DX2 ! ! D35 D(16,13,18,5) -60.0112 estimate D2E/DX2 ! ! D36 D(16,13,18,9) 59.9888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097758 0.323359 1.257405 2 1 0 1.167756 0.321652 1.258383 3 1 0 -0.257299 1.332732 1.256428 4 1 0 -0.260511 -0.179909 2.131055 5 6 0 -1.955584 -0.402578 0.000000 6 1 0 -2.312238 0.606232 0.000377 7 1 0 -2.312257 -0.906651 -0.873840 8 1 0 -2.312257 -0.907303 0.873463 9 6 0 0.097731 -1.854530 0.000000 10 1 0 -0.259151 -2.359002 -0.873523 11 1 0 1.167731 -1.854542 -0.000256 12 1 0 -0.258732 -2.358854 0.873779 13 6 0 0.097758 0.323359 -1.257405 14 1 0 1.167758 0.323517 -1.257306 15 1 0 -0.259057 1.332112 -1.257504 16 6 0 -0.415353 -0.402762 -2.514809 17 7 0 -0.801852 -0.949711 -3.461945 18 7 0 -0.415584 -0.402597 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 3.444313 2.733878 2.732078 0.000000 6 H 2.732804 3.711324 2.515600 3.060619 1.070000 7 H 3.444314 4.262111 3.711567 3.710419 1.070000 8 H 2.733151 3.710659 3.063866 2.514021 1.070000 9 C 2.514809 2.732077 3.444313 2.733878 2.514810 10 H 3.444314 3.710390 4.262111 3.711595 2.732860 11 H 2.733095 2.513960 3.710617 3.063782 3.444314 12 H 2.732860 3.060703 3.711365 2.515661 2.733096 13 C 2.514810 2.733878 2.732079 3.444314 2.514809 14 H 2.732887 2.515690 3.060745 3.711385 3.444314 15 H 2.733069 3.063742 2.513932 3.710599 2.732887 16 C 3.875582 4.155477 4.154413 4.653783 2.948996 17 N 4.970137 5.270409 5.269641 5.671622 3.689921 18 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444314 2.733151 2.732805 0.000000 10 H 3.710994 2.514869 3.061803 1.070000 0.000000 11 H 4.262112 3.711060 3.710926 1.070000 1.747303 12 H 3.710991 3.062684 2.514750 1.070000 1.747303 13 C 2.733151 2.732804 3.444314 2.514809 2.733095 14 H 3.711074 3.710911 4.262112 2.733068 3.062558 15 H 2.514899 3.061843 3.711015 3.444314 3.711032 16 C 3.307930 2.558306 3.915762 2.948754 2.558338 17 N 4.085327 2.996909 4.591174 3.689581 2.996757 18 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732859 3.444314 0.000000 14 H 2.514779 3.710999 1.070000 0.000000 15 H 3.710952 4.262112 1.070000 1.747303 0.000000 16 C 3.307083 3.915783 1.540000 2.148263 2.148263 17 N 4.084271 4.591205 2.700000 3.218836 3.218835 18 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 18 16 C 0.000000 17 N 1.160000 0.000000 18 N 2.514809 3.526131 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4062645 1.7025130 1.6934129 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 312.5788809591 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458081. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.805845505 A.U. after 22 cycles Convg = 0.5936D-08 -V/T = 2.0070 = 0.0000 = 0.0000 = 0.5000 = 0.7533 S= 0.5016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7533, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.36085 -14.17485 -10.17705 -10.16681 -10.16292 Alpha occ. eigenvalues -- -10.16241 -10.09768 -0.99592 -0.86204 -0.74836 Alpha occ. eigenvalues -- -0.74537 -0.74400 -0.64398 -0.52831 -0.52303 Alpha occ. eigenvalues -- -0.51993 -0.45818 -0.45174 -0.42657 -0.41263 Alpha occ. eigenvalues -- -0.40964 -0.40384 -0.40165 -0.40093 -0.29271 Alpha occ. eigenvalues -- -0.28685 -0.27710 -0.01209 Alpha virt. eigenvalues -- 0.07850 0.09380 0.10902 0.11963 0.11969 Alpha virt. eigenvalues -- 0.13395 0.16091 0.16674 0.16781 0.17336 Alpha virt. eigenvalues -- 0.17838 0.18444 0.20114 0.21935 0.22114 Alpha virt. eigenvalues -- 0.23287 0.23747 0.48719 0.60402 0.60925 Alpha virt. eigenvalues -- 0.61725 0.64336 0.68043 0.70360 0.76909 Alpha virt. eigenvalues -- 0.77897 0.80051 0.85253 0.86224 0.92813 Alpha virt. eigenvalues -- 0.96646 0.97328 0.98626 1.03611 1.04226 Alpha virt. eigenvalues -- 1.04569 1.05524 1.07078 1.09050 1.09975 Alpha virt. eigenvalues -- 1.13058 1.15514 1.17059 1.17194 1.22991 Alpha virt. eigenvalues -- 1.23646 1.25729 1.42091 1.48085 1.52478 Alpha virt. eigenvalues -- 1.57983 1.70286 1.94503 1.95989 2.15036 Alpha virt. eigenvalues -- 2.76362 3.05372 Beta occ. eigenvalues -- -14.35342 -14.16896 -10.17528 -10.16555 -10.16220 Beta occ. eigenvalues -- -10.16169 -10.09740 -0.98714 -0.85213 -0.74308 Beta occ. eigenvalues -- -0.74082 -0.73957 -0.63543 -0.52142 -0.51582 Beta occ. eigenvalues -- -0.51465 -0.45491 -0.44966 -0.42356 -0.41127 Beta occ. eigenvalues -- -0.40851 -0.39819 -0.39731 -0.39650 -0.27604 Beta occ. eigenvalues -- -0.27280 -0.26759 Beta virt. eigenvalues -- 0.05160 0.09481 0.09872 0.11287 0.12555 Beta virt. eigenvalues -- 0.12561 0.14408 0.16360 0.17021 0.17223 Beta virt. eigenvalues -- 0.17958 0.18141 0.19153 0.20508 0.22232 Beta virt. eigenvalues -- 0.23067 0.24024 0.24555 0.49136 0.60726 Beta virt. eigenvalues -- 0.61279 0.62263 0.64675 0.68730 0.70862 Beta virt. eigenvalues -- 0.77242 0.78525 0.80938 0.85695 0.86363 Beta virt. eigenvalues -- 0.93174 0.96786 0.97455 0.98959 1.03700 Beta virt. eigenvalues -- 1.04364 1.04607 1.05550 1.07360 1.09112 Beta virt. eigenvalues -- 1.10096 1.13178 1.15929 1.17273 1.17483 Beta virt. eigenvalues -- 1.23475 1.26033 1.26300 1.42671 1.48627 Beta virt. eigenvalues -- 1.52937 1.58333 1.70789 1.94858 1.96226 Beta virt. eigenvalues -- 2.15670 2.77327 3.06479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.501782 0.317328 0.317170 0.344386 -0.044225 0.005518 2 H 0.317328 0.520838 -0.009714 -0.017762 0.005133 0.000451 3 H 0.317170 -0.009714 0.521014 -0.017743 0.001590 0.007926 4 H 0.344386 -0.017762 -0.017743 0.497584 0.000262 0.000933 5 C -0.044225 0.005133 0.001590 0.000262 5.463292 0.314214 6 H 0.005518 0.000451 0.007926 0.000933 0.314214 0.519725 7 H 0.004563 -0.000019 0.000230 0.000107 0.336619 -0.014750 8 H 0.004485 0.000344 0.001343 0.004800 0.324288 -0.015544 9 C -0.044210 0.001565 0.005138 0.000280 -0.047942 0.005281 10 H 0.004563 0.000230 -0.000019 0.000106 0.001160 0.000243 11 H 0.005520 0.007940 0.000453 0.000928 0.005280 0.000026 12 H 0.004495 0.001348 0.000344 0.004783 0.001971 0.000341 13 C -0.007775 0.009940 0.009965 0.005654 -0.027544 0.011222 14 H 0.006083 0.009033 0.002182 0.000287 0.005412 0.000536 15 H 0.006070 0.002165 0.009081 0.000288 0.002975 0.008929 16 C 0.004735 0.000227 0.000229 -0.000039 -0.002485 0.002481 17 N -0.000050 -0.000001 -0.000001 0.000000 -0.001689 -0.000156 18 N 0.026448 -0.061243 -0.061334 -0.041222 0.106547 -0.058551 7 8 9 10 11 12 1 C 0.004563 0.004485 -0.044210 0.004563 0.005520 0.004495 2 H -0.000019 0.000344 0.001565 0.000230 0.007940 0.001348 3 H 0.000230 0.001343 0.005138 -0.000019 0.000453 0.000344 4 H 0.000107 0.004800 0.000280 0.000106 0.000928 0.004783 5 C 0.336619 0.324288 -0.047942 0.001160 0.005280 0.001971 6 H -0.014750 -0.015544 0.005281 0.000243 0.000026 0.000341 7 H 0.442037 -0.018429 0.001162 0.003591 0.000243 0.000615 8 H -0.018429 0.519635 0.001973 0.000615 0.000341 0.005677 9 C 0.001162 0.001973 5.463318 0.336640 0.314214 0.324293 10 H 0.003591 0.000615 0.336640 0.442023 -0.014750 -0.018436 11 H 0.000243 0.000341 0.314214 -0.014750 0.519686 -0.015542 12 H 0.000615 0.005677 0.324293 -0.018436 -0.015542 0.519637 13 C 0.004745 0.006967 -0.027534 0.004741 0.011229 0.006967 14 H 0.000360 0.000028 0.002972 0.001087 0.008930 0.000392 15 H 0.001090 0.000392 0.005413 0.000360 0.000536 0.000028 16 C 0.017038 0.000898 -0.002493 0.017032 0.002485 0.000899 17 N -0.000098 -0.000029 -0.001690 -0.000097 -0.000157 -0.000029 18 N -0.040574 -0.045771 0.106540 -0.040565 -0.058555 -0.045775 13 14 15 16 17 18 1 C -0.007775 0.006083 0.006070 0.004735 -0.000050 0.026448 2 H 0.009940 0.009033 0.002165 0.000227 -0.000001 -0.061243 3 H 0.009965 0.002182 0.009081 0.000229 -0.000001 -0.061334 4 H 0.005654 0.000287 0.000288 -0.000039 0.000000 -0.041222 5 C -0.027544 0.005412 0.002975 -0.002485 -0.001689 0.106547 6 H 0.011222 0.000536 0.008929 0.002481 -0.000156 -0.058551 7 H 0.004745 0.000360 0.001090 0.017038 -0.000098 -0.040574 8 H 0.006967 0.000028 0.000392 0.000898 -0.000029 -0.045771 9 C -0.027534 0.002972 0.005413 -0.002493 -0.001690 0.106540 10 H 0.004741 0.001087 0.000360 0.017032 -0.000097 -0.040565 11 H 0.011229 0.008930 0.000536 0.002485 -0.000157 -0.058555 12 H 0.006967 0.000392 0.000028 0.000899 -0.000029 -0.045775 13 C 5.750566 0.323553 0.323518 0.215810 -0.077058 -0.199969 14 H 0.323553 0.529541 -0.002476 -0.035254 -0.000315 -0.080272 15 H 0.323518 -0.002476 0.529559 -0.035246 -0.000315 -0.080277 16 C 0.215810 -0.035254 -0.035246 4.951501 0.724030 -0.082776 17 N -0.077058 -0.000315 -0.000315 0.724030 6.906966 0.001618 18 N -0.199969 -0.080272 -0.080277 -0.082776 0.001618 8.091924 Mulliken atomic charges: 1 1 C -0.456882 2 H 0.212197 3 H 0.212147 4 H 0.216369 5 C -0.444857 6 H 0.211177 7 H 0.261472 8 H 0.207986 9 C -0.444918 10 H 0.261477 11 H 0.211195 12 H 0.207994 13 C -0.344996 14 H 0.227921 15 H 0.227910 16 C 0.220929 17 N -0.550926 18 N -0.436194 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.183831 5 C 0.235777 9 C 0.235748 13 C 0.110835 16 C 0.220929 17 N -0.550926 18 N -0.436194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.327832 -0.050866 -0.051021 -0.023959 0.018051 0.006781 2 H -0.050866 0.040122 0.015825 0.008653 0.002047 0.000472 3 H -0.051021 0.015825 0.040323 0.008672 0.002747 0.005457 4 H -0.023959 0.008653 0.008672 0.005872 0.001675 0.001126 5 C 0.018051 0.002047 0.002747 0.001675 0.221069 -0.051922 6 H 0.006781 0.000472 0.005457 0.001126 -0.051922 0.041226 7 H 0.001708 0.000058 0.000245 0.000143 -0.022840 0.007861 8 H 0.005754 0.000366 0.001526 0.002341 -0.037283 0.011845 9 C 0.018055 0.002736 0.002051 0.001677 0.012963 0.002318 10 H 0.001707 0.000245 0.000058 0.000142 0.002595 0.000241 11 H 0.006789 0.005461 0.000474 0.001119 0.002318 0.000111 12 H 0.005758 0.001532 0.000366 0.002335 0.003238 0.000363 13 C 0.047505 0.010915 0.010949 0.002799 0.032418 0.012125 14 H 0.006878 0.006535 0.002372 0.000325 0.002668 0.000556 15 H 0.006875 0.002353 0.006569 0.000326 0.004346 0.006483 16 C 0.002573 0.000213 0.000213 0.000052 0.007100 0.002497 17 N -0.000039 -0.000002 -0.000002 0.000000 -0.000521 -0.000166 18 N -0.202935 -0.035319 -0.035409 -0.014883 -0.124013 -0.032879 7 8 9 10 11 12 1 C 0.001708 0.005754 0.018055 0.001707 0.006789 0.005758 2 H 0.000058 0.000366 0.002736 0.000245 0.005461 0.001532 3 H 0.000245 0.001526 0.002051 0.000058 0.000474 0.000366 4 H 0.000143 0.002341 0.001677 0.000142 0.001119 0.002335 5 C -0.022840 -0.037283 0.012963 0.002595 0.002318 0.003238 6 H 0.007861 0.011845 0.002318 0.000241 0.000111 0.000363 7 H 0.007846 0.006045 0.002598 0.001349 0.000241 0.000775 8 H 0.006045 0.020808 0.003241 0.000776 0.000363 0.003182 9 C 0.002598 0.003241 0.221056 -0.022822 -0.051929 -0.037274 10 H 0.001349 0.000776 -0.022822 0.007833 0.007857 0.006041 11 H 0.000241 0.000363 -0.051929 0.007857 0.041233 0.011845 12 H 0.000775 0.003182 -0.037274 0.006041 0.011845 0.020803 13 C 0.006658 0.003998 0.032422 0.006654 0.012132 0.003998 14 H 0.000285 0.000103 0.004344 0.001199 0.006484 0.000435 15 H 0.001201 0.000435 0.002668 0.000285 0.000556 0.000103 16 C 0.006634 0.000701 0.007102 0.006630 0.002501 0.000701 17 N -0.002247 -0.000038 -0.000521 -0.002247 -0.000166 -0.000038 18 N -0.015698 -0.018926 -0.124030 -0.015688 -0.032888 -0.018927 13 14 15 16 17 18 1 C 0.047505 0.006878 0.006875 0.002573 -0.000039 -0.202935 2 H 0.010915 0.006535 0.002353 0.000213 -0.000002 -0.035319 3 H 0.010949 0.002372 0.006569 0.000213 -0.000002 -0.035409 4 H 0.002799 0.000325 0.000326 0.000052 0.000000 -0.014883 5 C 0.032418 0.002668 0.004346 0.007100 -0.000521 -0.124013 6 H 0.012125 0.000556 0.006483 0.002497 -0.000166 -0.032879 7 H 0.006658 0.000285 0.001201 0.006634 -0.002247 -0.015698 8 H 0.003998 0.000103 0.000435 0.000701 -0.000038 -0.018926 9 C 0.032422 0.004344 0.002668 0.007102 -0.000521 -0.124030 10 H 0.006654 0.001199 0.000285 0.006630 -0.002247 -0.015688 11 H 0.012132 0.006484 0.000556 0.002501 -0.000166 -0.032888 12 H 0.003998 0.000435 0.000103 0.000701 -0.000038 -0.018927 13 C 0.499241 -0.051302 -0.051326 0.061616 -0.006901 -0.402882 14 H -0.051302 0.059661 0.023088 0.001397 0.000001 -0.052427 15 H -0.051326 0.023088 0.059685 0.001399 0.000001 -0.052434 16 C 0.061616 0.001397 0.001399 0.081457 -0.108095 -0.046333 17 N -0.006901 0.000001 0.000001 -0.108095 0.424155 0.001721 18 N -0.402882 -0.052427 -0.052434 -0.046333 0.001721 1.287338 Mulliken atomic spin densities: 1 1 C 0.127445 2 H 0.011348 3 H 0.011417 4 H -0.001585 5 C 0.076654 6 H 0.014496 7 H 0.002864 8 H 0.005236 9 C 0.076656 10 H 0.002857 11 H 0.014502 12 H 0.005236 13 C 0.231019 14 H 0.012600 15 H 0.012612 16 C 0.028357 17 N 0.304898 18 N 0.063387 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 1031.5971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6590 Y= 0.9334 Z= 6.8259 Tot= 6.9208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7025 YY= -43.3865 ZZ= -68.3768 XY= -1.3281 XZ= -5.9633 YZ= -7.1759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7861 YY= 8.1021 ZZ= -16.8882 XY= -1.3281 XZ= -5.9633 YZ= -7.1759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.6290 YYY= 60.8111 ZZZ= 191.3179 XYY= 21.4605 XXY= 21.1113 XXZ= 36.2054 XZZ= 42.2638 YZZ= 47.1450 YYZ= 38.9978 XYZ= 6.9206 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -263.4335 YYYY= -272.9834 ZZZZ= -1162.4512 XXXY= -31.2792 XXXZ= -65.8092 YYYX= -35.5480 YYYZ= -78.6587 ZZZX= -147.5334 ZZZY= -173.3747 XXYY= -93.6357 XXZZ= -199.8258 YYZZ= -209.7927 XXYZ= -29.6376 YYXZ= -28.5297 ZZXY= -34.1755 N-N= 3.125788809591D+02 E-N=-1.989837503297D+03 KE= 4.530960340511D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.00682 7.66245 2.73415 2.55592 2 H(1) -0.00172 -7.69655 -2.74632 -2.56729 3 H(1) -0.00172 -7.69027 -2.74408 -2.56520 4 H(1) -0.00201 -8.96595 -3.19927 -2.99072 5 C(13) 0.00822 9.23934 3.29683 3.08191 6 H(1) -0.00110 -4.93760 -1.76186 -1.64701 7 H(1) -0.00137 -6.12559 -2.18576 -2.04328 8 H(1) -0.00138 -6.17321 -2.20275 -2.05916 9 C(13) 0.00822 9.23985 3.29701 3.08208 10 H(1) -0.00137 -6.12495 -2.18553 -2.04306 11 H(1) -0.00110 -4.93880 -1.76229 -1.64741 12 H(1) -0.00138 -6.17304 -2.20270 -2.05911 13 C(13) 0.00667 7.49856 2.67567 2.50125 14 H(1) -0.00225 -10.03860 -3.58202 -3.34852 15 H(1) -0.00225 -10.04349 -3.58377 -3.35015 16 C(13) -0.00748 -8.41249 -3.00179 -2.80611 17 N(14) 0.04417 14.27155 5.09245 4.76048 18 N(14) 0.89179 288.14155 102.81607 96.11368 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.033744 -0.012624 0.046368 2 Atom 0.007317 -0.008778 0.001461 3 Atom -0.005261 0.003761 0.001500 4 Atom -0.005266 0.001659 0.003606 5 Atom 0.064162 -0.034150 -0.030012 6 Atom 0.001565 0.005948 -0.007514 7 Atom 0.003701 -0.007212 0.003510 8 Atom 0.001167 -0.005051 0.003884 9 Atom -0.020986 0.050992 -0.030006 10 Atom -0.006449 0.002946 0.003503 11 Atom 0.004417 0.003096 -0.007513 12 Atom -0.004071 0.000179 0.003891 13 Atom -0.054787 -0.025873 0.080661 14 Atom 0.010488 -0.012524 0.002036 15 Atom -0.009180 0.007144 0.002036 16 Atom -0.037791 -0.004007 0.041798 17 Atom -0.105562 0.068239 0.037324 18 Atom -0.002339 0.004307 -0.001968 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.029826 0.044380 0.062804 2 Atom -0.002875 -0.003473 0.006435 3 Atom -0.007257 0.007224 -0.001176 4 Atom 0.009893 -0.002154 -0.003004 5 Atom -0.003553 -0.000904 -0.000722 6 Atom 0.001662 -0.002318 0.000813 7 Atom 0.000727 -0.006045 0.006036 8 Atom -0.000472 0.000445 -0.006992 9 Atom -0.033664 -0.000376 -0.001102 10 Atom -0.002860 0.007706 -0.003686 11 Atom 0.002670 0.001532 -0.001918 12 Atom -0.002323 -0.006737 -0.001909 13 Atom 0.040835 -0.064630 -0.091438 14 Atom -0.001244 0.009431 -0.008346 15 Atom -0.008210 -0.011016 0.006112 16 Atom 0.047735 -0.019281 -0.027258 17 Atom 0.245733 -0.261014 -0.369175 18 Atom 0.009425 -0.017664 -0.024958 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0548 -7.357 -2.625 -2.454 0.8160 -0.5781 0.0009 1 C(13) Bbb -0.0518 -6.950 -2.480 -2.318 0.4555 0.6420 -0.6167 Bcc 0.1066 14.307 5.105 4.772 0.3559 0.5036 0.7872 Baa -0.0119 -6.374 -2.274 -2.126 0.0596 0.9059 -0.4193 2 H(1) Bbb 0.0014 0.738 0.263 0.246 0.5873 0.3079 0.7486 Bcc 0.0106 5.636 2.011 1.880 0.8072 -0.2909 -0.5136 Baa -0.0120 -6.377 -2.276 -2.127 0.8362 0.3549 -0.4180 3 H(1) Bbb 0.0014 0.736 0.263 0.246 0.0946 0.6575 0.7475 Bcc 0.0106 5.641 2.013 1.882 -0.5402 0.6646 -0.5163 Baa -0.0123 -6.555 -2.339 -2.186 0.8157 -0.5785 0.0012 4 H(1) Bbb 0.0017 0.886 0.316 0.295 0.2687 0.3807 0.8848 Bcc 0.0106 5.669 2.023 1.891 0.5123 0.7214 -0.4660 Baa -0.0344 -4.617 -1.648 -1.540 0.0371 0.9848 0.1694 5 C(13) Bbb -0.0299 -4.011 -1.431 -1.338 0.0031 -0.1697 0.9855 Bcc 0.0643 8.628 3.079 2.878 0.9993 -0.0360 -0.0093 Baa -0.0082 -4.360 -1.556 -1.454 0.2444 -0.0844 0.9660 6 H(1) Bbb 0.0017 0.888 0.317 0.296 0.9162 -0.3062 -0.2585 Bcc 0.0065 3.472 1.239 1.158 0.3176 0.9482 0.0025 Baa -0.0107 -5.706 -2.036 -1.903 -0.2379 0.8534 -0.4638 7 H(1) Bbb 0.0002 0.095 0.034 0.032 0.7370 0.4696 0.4861 Bcc 0.0105 5.612 2.002 1.872 -0.6327 0.2262 0.7406 Baa -0.0089 -4.741 -1.692 -1.581 0.0200 0.8772 0.4796 8 H(1) Bbb 0.0011 0.594 0.212 0.198 0.9955 0.0272 -0.0911 Bcc 0.0078 4.147 1.480 1.383 0.0930 -0.4793 0.8727 Baa -0.0344 -4.617 -1.647 -1.540 0.9162 0.3633 0.1693 9 C(13) Bbb -0.0299 -4.010 -1.431 -1.338 -0.1609 -0.0535 0.9855 Bcc 0.0643 8.627 3.078 2.878 -0.3671 0.9301 -0.0094 Baa -0.0107 -5.704 -2.035 -1.903 0.8837 0.0599 -0.4642 10 H(1) Bbb 0.0002 0.095 0.034 0.032 0.1976 0.8514 0.4859 Bcc 0.0105 5.609 2.001 1.871 0.4243 -0.5211 0.7405 Baa -0.0082 -4.359 -1.555 -1.454 -0.1605 0.2025 0.9660 11 H(1) Bbb 0.0017 0.887 0.316 0.296 -0.5945 0.7615 -0.2584 Bcc 0.0065 3.472 1.239 1.158 0.7879 0.6158 0.0018 Baa -0.0089 -4.741 -1.692 -1.581 0.8207 0.3112 0.4792 12 H(1) Bbb 0.0011 0.594 0.212 0.198 -0.3062 0.9476 -0.0911 Bcc 0.0078 4.147 1.480 1.383 -0.4825 -0.0719 0.8730 Baa -0.0836 -11.225 -4.005 -3.744 0.8167 -0.5771 0.0001 13 C(13) Bbb -0.0767 -10.291 -3.672 -3.433 0.4701 0.6655 0.5798 Bcc 0.1603 21.516 7.678 7.177 -0.3346 -0.4735 0.8148 Baa -0.0166 -8.882 -3.169 -2.963 -0.1173 0.8833 0.4538 14 H(1) Bbb -0.0010 -0.559 -0.200 -0.187 -0.5994 -0.4273 0.6768 Bcc 0.0177 9.441 3.369 3.149 0.7918 -0.1927 0.5796 Baa -0.0166 -8.883 -3.170 -2.963 0.8719 0.1843 0.4537 15 H(1) Bbb -0.0011 -0.562 -0.201 -0.188 0.2027 0.7076 -0.6769 Bcc 0.0177 9.445 3.370 3.151 -0.4458 0.6821 0.5796 Baa -0.0715 -9.599 -3.425 -3.202 0.8166 -0.5772 0.0001 16 C(13) Bbb 0.0018 0.247 0.088 0.082 0.4429 0.6267 0.6412 Bcc 0.0697 9.352 3.337 3.120 -0.3702 -0.5236 0.7674 Baa -0.3239 -12.492 -4.458 -4.167 0.3602 0.5098 0.7813 17 N(14) Bbb -0.2793 -10.772 -3.844 -3.593 0.8166 -0.5772 0.0001 Bcc 0.6032 23.265 8.301 7.760 0.4510 0.6379 -0.6242 Baa -0.0267 -1.032 -0.368 -0.344 0.3638 0.5139 0.7769 18 N(14) Bbb -0.0090 -0.347 -0.124 -0.116 0.8162 -0.5777 0.0000 Bcc 0.0358 1.379 0.492 0.460 0.4488 0.6341 -0.6296 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000778548 0.001042739 0.014054338 2 1 0.016493920 -0.002986591 -0.006340805 3 1 -0.008347932 0.014584767 -0.006389818 4 1 -0.006619290 -0.009309699 0.009621075 5 6 -0.003400217 -0.004892771 0.001211502 6 1 0.001348749 0.018014309 -0.000528790 7 1 0.001780876 -0.006366991 -0.014525159 8 1 0.000712785 -0.007840404 0.015052107 9 6 -0.003541371 -0.004773696 0.001208681 10 1 -0.006536114 -0.000456757 -0.014527269 11 1 0.016546155 0.007198067 -0.000533677 12 1 -0.007572127 -0.002056013 0.015054802 13 6 -0.013178477 -0.018752088 -0.114962519 14 1 0.017922262 -0.006090216 0.009702571 15 1 -0.011795485 0.014866927 0.009713866 16 6 0.039380045 0.055781493 0.114268123 17 7 -0.021433362 -0.030339863 -0.066682968 18 7 -0.012538964 -0.017623212 0.034603938 ------------------------------------------------------------------- Cartesian Forces: Max 0.114962519 RMS 0.028132724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075894687 RMS 0.013940952 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.04867 0.04867 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05972 0.14384 0.14384 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 --- 0.22461 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 1.27794 RFO step: Lambda=-4.12528721D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06315976 RMS(Int)= 0.00345983 Iteration 2 RMS(Cart)= 0.00366506 RMS(Int)= 0.00051202 Iteration 3 RMS(Cart)= 0.00002391 RMS(Int)= 0.00051187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01650 0.00000 0.03047 0.03047 2.05247 R2 2.02201 0.01653 0.00000 0.03053 0.03053 2.05254 R3 2.02201 0.01445 0.00000 0.02669 0.02669 2.04869 R4 2.91018 0.01128 0.00000 0.02638 0.02638 2.93656 R5 2.02201 0.01654 0.00000 0.03055 0.03055 2.05256 R6 2.02201 0.01426 0.00000 0.02635 0.02635 2.04835 R7 2.02201 0.01574 0.00000 0.02908 0.02908 2.05108 R8 2.91018 -0.00044 0.00000 -0.00104 -0.00104 2.90914 R9 2.02201 0.01426 0.00000 0.02633 0.02633 2.04834 R10 2.02201 0.01654 0.00000 0.03054 0.03054 2.05255 R11 2.02201 0.01579 0.00000 0.02917 0.02917 2.05117 R12 2.91018 -0.00029 0.00000 -0.00067 -0.00067 2.90951 R13 2.02201 0.01793 0.00000 0.03311 0.03311 2.05512 R14 2.02201 0.01794 0.00000 0.03314 0.03314 2.05514 R15 2.91018 -0.05683 0.00000 -0.13296 -0.13296 2.77722 R16 2.91018 0.05008 0.00000 0.11718 0.11718 3.02735 R17 2.19208 0.07589 0.00000 0.04394 0.04394 2.23602 A1 1.91063 0.00682 0.00000 0.02220 0.02148 1.93212 A2 1.91063 0.00558 0.00000 0.02307 0.02297 1.93360 A3 1.91063 -0.00793 0.00000 -0.03099 -0.03137 1.87926 A4 1.91063 0.00559 0.00000 0.02300 0.02289 1.93353 A5 1.91063 -0.00802 0.00000 -0.03140 -0.03178 1.87885 A6 1.91063 -0.00204 0.00000 -0.00589 -0.00600 1.90464 A7 1.91063 0.00658 0.00000 0.02192 0.02130 1.93193 A8 1.91063 0.00682 0.00000 0.02574 0.02535 1.93598 A9 1.91063 -0.00803 0.00000 -0.03208 -0.03255 1.87808 A10 1.91063 0.00737 0.00000 0.03114 0.03092 1.94155 A11 1.91063 -0.00704 0.00000 -0.02665 -0.02704 1.88359 A12 1.91063 -0.00568 0.00000 -0.02005 -0.02034 1.89030 A13 1.91063 0.00651 0.00000 0.02159 0.02097 1.93161 A14 1.91063 0.00730 0.00000 0.03089 0.03068 1.94131 A15 1.91063 -0.00704 0.00000 -0.02668 -0.02707 1.88357 A16 1.91063 0.00671 0.00000 0.02539 0.02502 1.93566 A17 1.91063 -0.00793 0.00000 -0.03168 -0.03214 1.87849 A18 1.91063 -0.00555 0.00000 -0.01951 -0.01978 1.89085 A19 1.91063 0.01210 0.00000 0.03577 0.03275 1.94339 A20 1.91063 0.00257 0.00000 0.01992 0.02063 1.93127 A21 1.91063 -0.01582 0.00000 -0.06004 -0.06093 1.84970 A22 1.91063 0.00257 0.00000 0.01978 0.02050 1.93113 A23 1.91063 -0.01590 0.00000 -0.06038 -0.06127 1.84936 A24 1.91063 0.01448 0.00000 0.04496 0.04563 1.95627 A25 1.91063 -0.00026 0.00000 -0.00179 -0.00179 1.90884 A26 1.91063 -0.00020 0.00000 -0.00139 -0.00140 1.90924 A27 1.91063 0.00033 0.00000 0.00202 0.00202 1.91266 A28 1.91063 0.00003 0.00000 -0.00055 -0.00056 1.91008 A29 1.91063 0.00005 0.00000 0.00078 0.00078 1.91142 A30 1.91063 0.00005 0.00000 0.00093 0.00093 1.91156 A31 3.14159 0.01551 0.00000 0.13171 0.13171 3.27330 A32 3.14159 -0.00879 0.00000 -0.07469 -0.07469 3.06691 D1 3.13965 0.00061 0.00000 0.00449 0.00432 -3.13921 D2 1.04526 0.00086 0.00000 0.00712 0.00694 1.05220 D3 -1.04914 0.00071 0.00000 0.00559 0.00542 -1.04372 D4 -1.04914 -0.00081 0.00000 -0.00652 -0.00634 -1.05548 D5 3.13965 -0.00056 0.00000 -0.00389 -0.00372 3.13593 D6 1.04526 -0.00071 0.00000 -0.00542 -0.00524 1.04001 D7 1.04526 -0.00012 0.00000 -0.00118 -0.00118 1.04408 D8 -1.04914 0.00013 0.00000 0.00144 0.00144 -1.04769 D9 3.13965 -0.00002 0.00000 -0.00008 -0.00008 3.13958 D10 1.04682 0.00050 0.00000 0.00287 0.00280 1.04963 D11 3.14122 0.00011 0.00000 -0.00027 -0.00034 3.14088 D12 -1.04757 0.00022 0.00000 0.00101 0.00094 -1.04663 D13 3.14122 -0.00068 0.00000 -0.00626 -0.00614 3.13508 D14 -1.04757 -0.00107 0.00000 -0.00940 -0.00928 -1.05686 D15 1.04682 -0.00095 0.00000 -0.00812 -0.00801 1.03882 D16 -1.04757 0.00055 0.00000 0.00327 0.00323 -1.04435 D17 1.04682 0.00016 0.00000 0.00013 0.00009 1.04691 D18 3.14122 0.00028 0.00000 0.00141 0.00136 -3.14060 D19 3.14134 0.00067 0.00000 0.00637 0.00625 -3.13559 D20 1.04694 0.00110 0.00000 0.00975 0.00963 1.05658 D21 -1.04745 0.00099 0.00000 0.00856 0.00845 -1.03901 D22 -1.04745 -0.00052 0.00000 -0.00293 -0.00286 -1.05031 D23 3.14134 -0.00010 0.00000 0.00045 0.00052 -3.14133 D24 1.04694 -0.00021 0.00000 -0.00074 -0.00067 1.04628 D25 1.04694 -0.00056 0.00000 -0.00318 -0.00314 1.04381 D26 -1.04745 -0.00013 0.00000 0.00020 0.00025 -1.04721 D27 3.14134 -0.00024 0.00000 -0.00099 -0.00094 3.14040 D28 1.04700 -0.00229 0.00000 -0.01488 -0.01381 1.03319 D29 3.14140 -0.00238 0.00000 -0.01535 -0.01428 3.12712 D30 -1.04739 -0.00228 0.00000 -0.01498 -0.01391 -1.06130 D31 -1.04739 0.00232 0.00000 0.01505 0.01398 -1.03342 D32 1.04700 0.00223 0.00000 0.01458 0.01351 1.06051 D33 3.14140 0.00233 0.00000 0.01495 0.01388 -3.12791 D34 3.14140 0.00004 0.00000 0.00027 0.00028 -3.14151 D35 -1.04739 -0.00005 0.00000 -0.00020 -0.00019 -1.04759 D36 1.04700 0.00005 0.00000 0.00017 0.00017 1.04718 Item Value Threshold Converged? Maximum Force 0.075895 0.000450 NO RMS Force 0.013941 0.000300 NO Maximum Displacement 0.299727 0.001800 NO RMS Displacement 0.064320 0.001200 NO Predicted change in Energy=-2.134730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102624 0.330413 1.258405 2 1 0 1.187667 0.315891 1.212240 3 1 0 -0.270151 1.349444 1.209888 4 1 0 -0.251020 -0.166291 2.154810 5 6 0 -1.972063 -0.426971 0.036313 6 1 0 -2.300882 0.608085 0.019021 7 1 0 -2.319788 -0.954064 -0.844703 8 1 0 -2.298472 -0.922238 0.945286 9 6 0 0.080011 -1.878548 0.036107 10 1 0 -0.301523 -2.381955 -0.844760 11 1 0 1.165486 -1.844284 0.018217 12 1 0 -0.277617 -2.351810 0.945114 13 6 0 0.081127 0.300022 -1.320156 14 1 0 1.167393 0.280970 -1.271512 15 1 0 -0.299568 1.317576 -1.271296 16 6 0 -0.395190 -0.373596 -2.536382 17 7 0 -0.688611 -0.791102 -3.603940 18 7 0 -0.432809 -0.427021 0.011650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086123 0.000000 3 H 1.086158 1.787029 0.000000 4 H 1.084122 1.786269 1.786252 0.000000 5 C 2.524176 3.452325 2.725699 2.741893 0.000000 6 H 2.718458 3.698530 2.468127 3.059933 1.086168 7 H 3.455579 4.259817 3.705200 3.727931 1.083941 8 H 2.726250 3.709096 3.056901 2.495289 1.085386 9 C 2.524685 2.725023 3.452580 2.744141 2.513580 10 H 3.455948 3.705038 4.259801 3.729495 2.718263 11 H 2.719752 2.468307 3.698788 3.063851 3.442865 12 H 2.727096 3.055330 3.710720 2.498112 2.720675 13 C 2.578830 2.763641 2.761486 3.521811 2.565953 14 H 2.745298 2.484080 3.060313 3.735187 3.473870 15 H 2.745111 3.063200 2.481563 3.733955 2.747822 16 C 3.891511 4.127104 4.125414 4.697982 3.017969 17 N 5.052351 5.285967 5.284883 5.809051 3.877020 18 N 1.553961 2.149251 2.148968 2.166602 1.539452 6 7 8 9 10 6 H 0.000000 7 H 1.785129 0.000000 8 H 1.788815 1.790399 0.000000 9 C 3.442715 2.718369 2.719985 0.000000 10 H 3.699174 2.472299 3.053333 1.083934 0.000000 11 H 4.246154 3.699224 3.702517 1.086163 1.784919 12 H 3.703003 3.054112 2.475385 1.085434 1.790287 13 C 2.749957 2.750123 3.505515 2.566245 2.750531 14 H 3.715025 3.723963 4.286505 2.748779 3.070993 15 H 2.484663 3.069791 3.731704 3.473988 3.724039 16 C 3.335482 2.627317 4.005683 3.018011 2.627520 17 N 4.205115 3.209468 4.827453 3.875985 3.208383 18 N 2.135696 2.138177 2.144205 1.539647 2.138326 11 12 13 14 15 11 H 0.000000 12 H 1.788649 0.000000 13 C 2.750477 3.506045 0.000000 14 H 2.485982 3.732695 1.087521 0.000000 15 H 3.715722 4.286881 1.087536 1.796254 0.000000 16 C 3.335357 4.005990 1.469641 2.114241 2.114155 17 N 4.203200 4.826864 2.645509 3.167698 3.168455 18 N 2.136171 2.144820 1.602007 2.169885 2.169636 16 17 18 16 C 0.000000 17 N 1.183253 0.000000 18 N 2.548869 3.642867 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3916004 1.6356392 1.6236318 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 309.4335728065 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458081. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.829291839 A.U. after 21 cycles Convg = 0.6918D-08 -V/T = 2.0082 = 0.0000 = 0.0000 = 0.5000 = 0.7549 S= 0.5024 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7549, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002588585 -0.003708412 0.000452767 2 1 0.004676921 -0.000910209 -0.002791169 3 1 -0.002455152 0.004116083 -0.002841984 4 1 -0.001388942 -0.001940678 0.002782700 5 6 0.003155488 -0.001798905 0.002874319 6 1 0.000313120 0.005191448 -0.000545608 7 1 0.001359611 -0.001368412 -0.005673423 8 1 -0.000543613 -0.001622772 0.003527185 9 6 -0.002758202 0.002396191 0.002873537 10 1 -0.001747649 0.000807834 -0.005647990 11 1 0.004787539 0.002074472 -0.000549658 12 1 -0.001323523 -0.001062595 0.003506188 13 6 -0.000927286 -0.001261041 -0.085932932 14 1 0.005972933 -0.002791586 0.009101423 15 1 -0.004611145 0.004731560 0.009174343 16 6 0.016998346 0.023958757 0.052377156 17 7 -0.007056802 -0.009931197 -0.024400654 18 7 -0.011863060 -0.016880540 0.041713802 ------------------------------------------------------------------- Cartesian Forces: Max 0.085932932 RMS 0.016359701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042993449 RMS 0.007325343 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.34D-02 DEPred=-2.13D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0942D-01 Trust test= 1.10D+00 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04715 Eigenvalues --- 0.04720 0.04749 0.04866 0.05652 0.05774 Eigenvalues --- 0.05877 0.05952 0.05982 0.06002 0.06039 Eigenvalues --- 0.06052 0.06406 0.11930 0.14392 0.14400 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16961 Eigenvalues --- 0.20346 0.23402 0.28519 0.28519 0.28519 Eigenvalues --- 0.30225 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.41624 1.27699 RFO step: Lambda=-1.66340127D-02 EMin= 2.29870581D-03 Quartic linear search produced a step of 0.86481. Iteration 1 RMS(Cart)= 0.04177828 RMS(Int)= 0.01019748 Iteration 2 RMS(Cart)= 0.01491441 RMS(Int)= 0.00290555 Iteration 3 RMS(Cart)= 0.00005972 RMS(Int)= 0.00290537 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00290537 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00290537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05247 0.00480 0.02635 0.00280 0.02915 2.08163 R2 2.05254 0.00483 0.02641 0.00289 0.02929 2.08184 R3 2.04869 0.00364 0.02308 -0.00022 0.02286 2.07155 R4 2.93656 -0.00372 0.02282 -0.04097 -0.01815 2.91841 R5 2.05256 0.00487 0.02642 0.00305 0.02947 2.08203 R6 2.04835 0.00484 0.02278 0.00567 0.02846 2.07681 R7 2.05108 0.00385 0.02515 -0.00079 0.02436 2.07544 R8 2.90914 -0.00428 -0.00090 -0.02545 -0.02635 2.88279 R9 2.04834 0.00483 0.02277 0.00565 0.02842 2.07676 R10 2.05255 0.00485 0.02641 0.00299 0.02941 2.08196 R11 2.05117 0.00384 0.02522 -0.00091 0.02431 2.07548 R12 2.90951 -0.00432 -0.00058 -0.02593 -0.02651 2.88300 R13 2.05512 0.00643 0.02863 0.00877 0.03740 2.09252 R14 2.05514 0.00645 0.02866 0.00886 0.03752 2.09266 R15 2.77722 -0.03280 -0.11498 -0.10851 -0.22350 2.55372 R16 3.02735 0.04299 0.10134 0.18169 0.28302 3.31038 R17 2.23602 0.02727 0.03800 0.01386 0.05187 2.28789 A1 1.93212 0.00234 0.01858 -0.00081 0.01558 1.94769 A2 1.93360 0.00178 0.01986 0.00449 0.02435 1.95795 A3 1.87926 -0.00350 -0.02713 -0.01299 -0.04100 1.83826 A4 1.93353 0.00180 0.01980 0.00449 0.02428 1.95781 A5 1.87885 -0.00361 -0.02749 -0.01388 -0.04225 1.83660 A6 1.90464 0.00086 -0.00519 0.01801 0.01282 1.91745 A7 1.93193 0.00189 0.01842 -0.00811 0.00822 1.94016 A8 1.93598 0.00135 0.02192 -0.00052 0.02109 1.95707 A9 1.87808 -0.00235 -0.02815 -0.00070 -0.02984 1.84824 A10 1.94155 0.00249 0.02674 0.00694 0.03356 1.97511 A11 1.88359 -0.00426 -0.02339 -0.02495 -0.04925 1.83434 A12 1.89030 0.00051 -0.01759 0.02722 0.00944 1.89974 A13 1.93161 0.00191 0.01814 -0.00755 0.00851 1.94012 A14 1.94131 0.00246 0.02653 0.00687 0.03330 1.97461 A15 1.88357 -0.00422 -0.02341 -0.02445 -0.04877 1.83480 A16 1.93566 0.00137 0.02164 -0.00024 0.02110 1.95676 A17 1.87849 -0.00242 -0.02780 -0.00178 -0.03055 1.84794 A18 1.89085 0.00053 -0.01711 0.02697 0.00968 1.90053 A19 1.94339 0.00736 0.02833 0.02744 0.03561 1.97900 A20 1.93127 0.00686 0.01785 0.06732 0.08469 2.01596 A21 1.84970 -0.01188 -0.05270 -0.07957 -0.13687 1.71283 A22 1.93113 0.00689 0.01773 0.06764 0.08489 2.01603 A23 1.84936 -0.01196 -0.05299 -0.08008 -0.13769 1.71168 A24 1.95627 0.00133 0.03946 -0.01492 0.02419 1.98045 A25 1.90884 0.00013 -0.00155 0.01262 0.01095 1.91979 A26 1.90924 0.00015 -0.00121 0.01268 0.01135 1.92058 A27 1.91266 0.00069 0.00175 0.00445 0.00634 1.91900 A28 1.91008 0.00084 -0.00048 0.01199 0.01110 1.92118 A29 1.91142 -0.00092 0.00068 -0.02090 -0.02021 1.89121 A30 1.91156 -0.00090 0.00080 -0.02074 -0.01993 1.89164 A31 3.27330 -0.00097 0.11390 -0.19497 -0.08107 3.19223 A32 3.06691 0.00038 -0.06459 0.10585 0.04126 3.10817 D1 -3.13921 0.00117 0.00374 0.02246 0.02554 -3.11368 D2 1.05220 -0.00004 0.00600 -0.00756 -0.00218 1.05003 D3 -1.04372 0.00055 0.00469 0.00734 0.01138 -1.03233 D4 -1.05548 0.00006 -0.00549 0.00687 0.00200 -1.05348 D5 3.13593 -0.00115 -0.00322 -0.02316 -0.02571 3.11022 D6 1.04001 -0.00056 -0.00454 -0.00826 -0.01215 1.02786 D7 1.04408 0.00060 -0.00102 0.01440 0.01336 1.05744 D8 -1.04769 -0.00061 0.00125 -0.01562 -0.01435 -1.06204 D9 3.13958 -0.00002 -0.00007 -0.00072 -0.00079 3.13878 D10 1.04963 0.00030 0.00242 -0.01346 -0.01161 1.03801 D11 3.14088 0.00108 -0.00029 0.01700 0.01626 -3.12605 D12 -1.04663 -0.00007 0.00081 -0.01387 -0.01360 -1.06023 D13 3.13508 -0.00109 -0.00531 -0.03712 -0.04191 3.09316 D14 -1.05686 -0.00031 -0.00803 -0.00666 -0.01404 -1.07090 D15 1.03882 -0.00146 -0.00692 -0.03753 -0.04390 0.99492 D16 -1.04435 -0.00027 0.00279 -0.02762 -0.02494 -1.06928 D17 1.04691 0.00051 0.00007 0.00284 0.00294 1.04985 D18 -3.14060 -0.00064 0.00118 -0.02802 -0.02692 3.11566 D19 -3.13559 0.00108 0.00541 0.03587 0.04075 -3.09485 D20 1.05658 0.00031 0.00833 0.00543 0.01311 1.06968 D21 -1.03901 0.00146 0.00730 0.03639 0.04314 -0.99587 D22 -1.05031 -0.00030 -0.00247 0.01255 0.01066 -1.03966 D23 -3.14133 -0.00107 0.00045 -0.01789 -0.01699 3.12487 D24 1.04628 0.00008 -0.00058 0.01307 0.01304 1.05932 D25 1.04381 0.00025 -0.00271 0.02630 0.02370 1.06751 D26 -1.04721 -0.00052 0.00021 -0.00413 -0.00394 -1.05115 D27 3.14040 0.00064 -0.00081 0.02683 0.02609 -3.11670 D28 1.03319 -0.00148 -0.01194 -0.02038 -0.02596 1.00723 D29 3.12712 -0.00145 -0.01235 -0.01502 -0.02115 3.10597 D30 -1.06130 -0.00154 -0.01203 -0.02590 -0.03143 -1.09273 D31 -1.03342 0.00154 0.01209 0.02484 0.03057 -1.00285 D32 1.06051 0.00156 0.01168 0.03020 0.03538 1.09589 D33 -3.12791 0.00148 0.01200 0.01932 0.02510 -3.10281 D34 -3.14151 0.00004 0.00024 0.00218 0.00242 -3.13909 D35 -1.04759 0.00006 -0.00017 0.00754 0.00723 -1.04036 D36 1.04718 -0.00002 0.00015 -0.00334 -0.00305 1.04413 Item Value Threshold Converged? Maximum Force 0.042993 0.000450 NO RMS Force 0.007325 0.000300 NO Maximum Displacement 0.216019 0.001800 NO RMS Displacement 0.044213 0.001200 NO Predicted change in Energy=-1.663037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095305 0.321365 1.267365 2 1 0 1.191767 0.292731 1.165569 3 1 0 -0.295250 1.345850 1.159885 4 1 0 -0.247119 -0.157037 2.192337 5 6 0 -1.973787 -0.442150 0.059326 6 1 0 -2.270140 0.618604 0.030072 7 1 0 -2.271477 -0.962814 -0.861593 8 1 0 -2.322800 -0.944262 0.971622 9 6 0 0.067772 -1.885923 0.061328 10 1 0 -0.323528 -2.341768 -0.858905 11 1 0 1.166597 -1.811540 0.032192 12 1 0 -0.289002 -2.381814 0.974052 13 6 0 0.093736 0.314943 -1.434468 14 1 0 1.184243 0.253016 -1.252530 15 1 0 -0.326008 1.323122 -1.250889 16 6 0 -0.345702 -0.303653 -2.552699 17 7 0 -0.709624 -0.803790 -3.593475 18 7 0 -0.448367 -0.450356 0.045114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101550 0.000000 3 H 1.101660 1.822173 0.000000 4 H 1.096219 1.823990 1.823991 0.000000 5 C 2.514648 3.432865 2.688059 2.759059 0.000000 6 H 2.685996 3.657917 2.388630 3.060984 1.101762 7 H 3.432671 4.204740 3.649900 3.751505 1.099000 8 H 2.745270 3.730945 3.064476 2.533440 1.098276 9 C 2.515433 2.688726 3.432633 2.762137 2.500490 10 H 3.433471 3.651739 4.204145 3.753528 2.678629 11 H 2.687490 2.390216 3.657567 3.066301 3.426073 12 H 2.746070 3.063094 3.732299 2.536850 2.727182 13 C 2.701841 2.822474 2.818643 3.673236 2.660689 14 H 2.745965 2.418437 3.033633 3.752872 3.489610 15 H 2.742739 3.033911 2.411076 3.748719 2.747366 16 C 3.895898 4.067555 4.062841 4.748324 3.080993 17 N 5.053875 5.240816 5.233268 5.840191 3.882248 18 N 1.544354 2.120763 2.119555 2.176489 1.525509 6 7 8 9 10 6 H 0.000000 7 H 1.815475 0.000000 8 H 1.825333 1.834027 0.000000 9 C 3.426291 2.678805 2.725838 0.000000 10 H 3.652860 2.386635 3.049745 1.098972 0.000000 11 H 4.209129 3.652333 3.716260 1.101725 1.815397 12 H 3.717327 3.051780 2.490562 1.098298 1.833719 13 C 2.797320 2.748651 3.635177 2.661183 2.750181 14 H 3.702903 3.684165 4.321999 2.747324 3.026750 15 H 2.432459 3.026863 3.750701 3.489261 3.685793 16 C 3.350332 2.646307 4.091471 3.083452 2.650159 17 N 4.193866 3.150850 4.843778 3.890109 3.161063 18 N 2.112289 2.099634 2.148455 1.525619 2.100065 11 12 13 14 15 11 H 0.000000 12 H 1.825124 0.000000 13 C 2.797151 3.635926 0.000000 14 H 2.431710 3.751059 1.107313 0.000000 15 H 3.701387 4.321837 1.107389 1.850942 0.000000 16 C 3.352974 4.093891 1.351372 2.083519 2.083625 17 N 4.204906 4.850710 2.560911 3.191175 3.187260 18 N 2.112130 2.149152 1.751777 2.200915 2.199959 16 17 18 16 C 0.000000 17 N 1.210699 0.000000 18 N 2.603977 3.665038 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3480816 1.6222003 1.5988300 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.8423304105 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7550 S= 0.5025 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458081. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.850122056 A.U. after 20 cycles Convg = 0.5256D-08 -V/T = 2.0087 = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7591, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005457408 -0.007674032 -0.019655177 2 1 -0.005116025 0.002841210 0.004465216 3 1 0.004399396 -0.003893712 0.004585215 4 1 0.002823871 0.003979207 -0.000264710 5 6 0.015752763 0.001722646 -0.002675199 6 1 -0.002810737 -0.006776977 0.000224772 7 1 -0.003795504 0.003296146 0.004835929 8 1 -0.003259736 0.002062271 -0.004943748 9 6 -0.003508993 0.015421029 -0.002639253 10 1 0.004343064 -0.002479111 0.004849549 11 1 -0.005458041 -0.004848165 0.000234850 12 1 0.003024703 -0.002385648 -0.004936260 13 6 0.029735644 0.041435326 -0.021940044 14 1 -0.007457663 0.001183462 0.001222552 15 1 0.003640634 -0.006670943 0.001141447 16 6 -0.014860527 -0.019495150 -0.056930779 17 7 0.005366463 0.006734991 0.024837104 18 7 -0.017361906 -0.024452551 0.067588534 ------------------------------------------------------------------- Cartesian Forces: Max 0.067588534 RMS 0.016447197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.058860077 RMS 0.008813130 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.08D-02 DEPred=-1.66D-02 R= 1.25D+00 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4725D+00 Trust test= 1.25D+00 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04064 Eigenvalues --- 0.04648 0.04734 0.04867 0.05014 0.05944 Eigenvalues --- 0.05961 0.06028 0.06036 0.06342 0.06428 Eigenvalues --- 0.06437 0.07023 0.08186 0.14293 0.14486 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.17506 Eigenvalues --- 0.18677 0.24149 0.28519 0.28519 0.29365 Eigenvalues --- 0.36106 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37671 0.57592 1.41972 RFO step: Lambda=-2.09090652D-02 EMin= 2.29991792D-03 Quartic linear search produced a step of 0.15155. Iteration 1 RMS(Cart)= 0.03223997 RMS(Int)= 0.02002651 Iteration 2 RMS(Cart)= 0.03668357 RMS(Int)= 0.00184007 Iteration 3 RMS(Cart)= 0.00008471 RMS(Int)= 0.00183945 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00183945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08163 -0.00558 0.00442 0.00919 0.01361 2.09524 R2 2.08184 -0.00563 0.00444 0.00913 0.01357 2.09541 R3 2.07155 -0.00284 0.00346 0.01239 0.01586 2.08741 R4 2.91841 -0.01215 -0.00275 -0.03448 -0.03723 2.88118 R5 2.08203 -0.00577 0.00447 0.00884 0.01331 2.09534 R6 2.07681 -0.00459 0.00431 0.00967 0.01398 2.09079 R7 2.07544 -0.00402 0.00369 0.01094 0.01463 2.09007 R8 2.88279 -0.00591 -0.00399 -0.02869 -0.03268 2.85011 R9 2.07676 -0.00458 0.00431 0.00969 0.01400 2.09076 R10 2.08196 -0.00578 0.00446 0.00879 0.01325 2.09521 R11 2.07548 -0.00401 0.00368 0.01099 0.01467 2.09015 R12 2.88300 -0.00594 -0.00402 -0.02866 -0.03267 2.85033 R13 2.09252 -0.00721 0.00567 0.00902 0.01469 2.10721 R14 2.09266 -0.00726 0.00569 0.00893 0.01461 2.10727 R15 2.55372 0.03549 -0.03387 -0.01493 -0.04880 2.50492 R16 3.31038 0.05886 0.04289 0.33981 0.38270 3.69308 R17 2.28789 -0.02575 0.00786 0.01940 0.02726 2.31515 A1 1.94769 -0.00477 0.00236 -0.01144 -0.00932 1.93837 A2 1.95795 -0.00465 0.00369 -0.01070 -0.00708 1.95087 A3 1.83826 0.00578 -0.00621 0.00697 0.00062 1.83888 A4 1.95781 -0.00469 0.00368 -0.01075 -0.00715 1.95066 A5 1.83660 0.00594 -0.00640 0.00747 0.00094 1.83753 A6 1.91745 0.00403 0.00194 0.02191 0.02379 1.94124 A7 1.94016 -0.00491 0.00125 -0.01457 -0.01356 1.92660 A8 1.95707 -0.00478 0.00320 -0.01090 -0.00778 1.94929 A9 1.84824 0.00517 -0.00452 0.00601 0.00136 1.84960 A10 1.97511 -0.00531 0.00509 -0.00843 -0.00346 1.97165 A11 1.83434 0.00631 -0.00746 0.00944 0.00182 1.83615 A12 1.89974 0.00540 0.00143 0.02219 0.02353 1.92327 A13 1.94012 -0.00487 0.00129 -0.01437 -0.01332 1.92679 A14 1.97461 -0.00532 0.00505 -0.00866 -0.00374 1.97087 A15 1.83480 0.00631 -0.00739 0.00959 0.00204 1.83684 A16 1.95676 -0.00474 0.00320 -0.01084 -0.00771 1.94904 A17 1.84794 0.00509 -0.00463 0.00555 0.00079 1.84873 A18 1.90053 0.00539 0.00147 0.02243 0.02381 1.92434 A19 1.97900 -0.00016 0.00540 0.01545 0.00747 1.98647 A20 2.01596 0.00161 0.01283 0.03963 0.05123 2.06719 A21 1.71283 -0.00302 -0.02074 -0.08303 -0.10514 1.60769 A22 2.01603 0.00154 0.01287 0.03916 0.05079 2.06681 A23 1.71168 -0.00291 -0.02087 -0.08278 -0.10502 1.60665 A24 1.98045 0.00155 0.00367 0.03231 0.03523 2.01568 A25 1.91979 0.00046 0.00166 0.00777 0.00936 1.92915 A26 1.92058 0.00038 0.00172 0.00725 0.00889 1.92948 A27 1.91900 0.00062 0.00096 0.00668 0.00776 1.92676 A28 1.92118 0.00063 0.00168 0.00606 0.00738 1.92855 A29 1.89121 -0.00107 -0.00306 -0.01414 -0.01722 1.87399 A30 1.89164 -0.00105 -0.00302 -0.01421 -0.01724 1.87440 A31 3.19223 -0.01039 -0.01229 -0.09001 -0.10229 3.08993 A32 3.10817 0.00609 0.00625 0.05377 0.06003 3.16819 D1 -3.11368 0.00069 0.00387 0.01222 0.01601 -3.09766 D2 1.05003 -0.00064 -0.00033 -0.00509 -0.00544 1.04458 D3 -1.03233 0.00004 0.00172 0.00376 0.00544 -1.02690 D4 -1.05348 0.00063 0.00030 0.00584 0.00617 -1.04731 D5 3.11022 -0.00070 -0.00390 -0.01146 -0.01528 3.09494 D6 1.02786 -0.00003 -0.00184 -0.00261 -0.00440 1.02346 D7 1.05744 0.00067 0.00202 0.00912 0.01112 1.06856 D8 -1.06204 -0.00066 -0.00217 -0.00819 -0.01034 -1.07238 D9 3.13878 0.00002 -0.00012 0.00066 0.00054 3.13933 D10 1.03801 -0.00036 -0.00176 0.00013 -0.00172 1.03629 D11 -3.12605 0.00082 0.00246 0.01816 0.02063 -3.10541 D12 -1.06023 -0.00073 -0.00206 -0.00395 -0.00607 -1.06631 D13 3.09316 -0.00066 -0.00635 -0.00929 -0.01564 3.07752 D14 -1.07090 0.00052 -0.00213 0.00874 0.00671 -1.06419 D15 0.99492 -0.00102 -0.00665 -0.01337 -0.02000 0.97492 D16 -1.06928 -0.00052 -0.00378 -0.00223 -0.00604 -1.07532 D17 1.04985 0.00066 0.00045 0.01580 0.01631 1.06616 D18 3.11566 -0.00089 -0.00408 -0.00632 -0.01040 3.10527 D19 -3.09485 0.00068 0.00618 0.01008 0.01626 -3.07859 D20 1.06968 -0.00055 0.00199 -0.00827 -0.00637 1.06331 D21 -0.99587 0.00101 0.00654 0.01381 0.02032 -0.97555 D22 -1.03966 0.00039 0.00161 0.00074 0.00244 -1.03721 D23 3.12487 -0.00083 -0.00257 -0.01761 -0.02019 3.10469 D24 1.05932 0.00072 0.00198 0.00447 0.00651 1.06583 D25 1.06751 0.00054 0.00359 0.00304 0.00666 1.07417 D26 -1.05115 -0.00068 -0.00060 -0.01530 -0.01597 -1.06711 D27 -3.11670 0.00087 0.00395 0.00677 0.01073 -3.10597 D28 1.00723 -0.00076 -0.00393 -0.01169 -0.01153 0.99571 D29 3.10597 -0.00049 -0.00320 -0.00692 -0.00615 3.09982 D30 -1.09273 -0.00094 -0.00476 -0.01579 -0.01633 -1.10905 D31 -1.00285 0.00073 0.00463 0.00951 0.01005 -0.99280 D32 1.09589 0.00100 0.00536 0.01429 0.01543 1.11132 D33 -3.10281 0.00055 0.00380 0.00542 0.00525 -3.09756 D34 -3.13909 -0.00001 0.00037 -0.00089 -0.00052 -3.13961 D35 -1.04036 0.00026 0.00110 0.00389 0.00485 -1.03550 D36 1.04413 -0.00019 -0.00046 -0.00498 -0.00532 1.03881 Item Value Threshold Converged? Maximum Force 0.058860 0.000450 NO RMS Force 0.008813 0.000300 NO Maximum Displacement 0.261065 0.001800 NO RMS Displacement 0.057038 0.001200 NO Predicted change in Energy=-1.479470D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081704 0.301059 1.293550 2 1 0 1.184595 0.276383 1.182407 3 1 0 -0.307359 1.333039 1.178748 4 1 0 -0.244665 -0.156272 2.244601 5 6 0 -1.970424 -0.455380 0.098193 6 1 0 -2.265931 0.612520 0.056828 7 1 0 -2.267021 -0.973696 -0.833201 8 1 0 -2.355106 -0.950898 1.009103 9 6 0 0.053024 -1.886689 0.098930 10 1 0 -0.336882 -2.340231 -0.831849 11 1 0 1.158231 -1.808720 0.057289 12 1 0 -0.285153 -2.414832 1.010013 13 6 0 0.125769 0.362195 -1.572618 14 1 0 1.200273 0.262493 -1.291691 15 1 0 -0.324547 1.342340 -1.289728 16 6 0 -0.293832 -0.227860 -2.682954 17 7 0 -0.713785 -0.821813 -3.668750 18 7 0 -0.462274 -0.469116 0.095432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108752 0.000000 3 H 1.108843 1.828240 0.000000 4 H 1.104612 1.832548 1.832491 0.000000 5 C 2.492450 3.415427 2.670549 2.770339 0.000000 6 H 2.671680 3.645003 2.369358 3.076184 1.108804 7 H 3.415344 4.187961 3.634452 3.772396 1.106397 8 H 2.754333 3.750432 3.072201 2.571352 1.106018 9 C 2.492826 2.670815 3.415045 2.772520 2.478505 10 H 3.415985 3.635765 4.187636 3.773954 2.661974 11 H 2.671782 2.369438 3.643663 3.079454 3.409059 12 H 2.755185 3.071240 3.751734 2.574284 2.740622 13 C 2.867159 2.952734 2.949603 3.870038 2.802510 14 H 2.817118 2.474186 3.085789 3.842990 3.535596 15 H 2.814717 3.086296 2.468554 3.839753 2.804824 16 C 4.029066 4.169055 4.165254 4.928321 3.255381 17 N 5.149569 5.323870 5.320414 5.969149 3.987890 18 N 1.524654 2.109374 2.108397 2.182694 1.508215 6 7 8 9 10 6 H 0.000000 7 H 1.818855 0.000000 8 H 1.832773 1.844550 0.000000 9 C 3.409600 2.661772 2.739199 0.000000 10 H 3.637268 2.364922 3.064732 1.106380 0.000000 11 H 4.193720 3.636287 3.739699 1.108736 1.818910 12 H 3.741244 3.066286 2.535313 1.106062 1.844098 13 C 2.904821 2.838447 3.813691 2.803006 2.840051 14 H 3.735718 3.709514 4.405303 2.805172 3.057527 15 H 2.472817 3.057064 3.829718 3.535189 3.710949 16 C 3.478767 2.805589 4.289863 3.257438 2.809013 17 N 4.283270 3.236656 4.959123 3.989657 3.239699 18 N 2.103474 2.091427 2.156321 1.508329 2.092044 11 12 13 14 15 11 H 0.000000 12 H 1.832597 0.000000 13 C 2.904384 3.814540 0.000000 14 H 2.472132 3.830457 1.115087 0.000000 15 H 3.733934 4.405304 1.115122 1.868462 0.000000 16 C 3.480882 4.291961 1.325548 2.099621 2.099417 17 N 4.285066 4.961074 2.549606 3.238788 3.239569 18 N 2.102863 2.157230 1.954293 2.285481 2.284516 16 17 18 16 C 0.000000 17 N 1.225126 0.000000 18 N 2.793923 3.789026 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2745112 1.5343133 1.4988727 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 302.7947956810 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7594 S= 0.5047 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458234. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.867031864 A.U. after 20 cycles Convg = 0.3930D-08 -V/T = 2.0094 = 0.0000 = 0.0000 = 0.5000 = 0.7637 S= 0.5068 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7637, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001640770 -0.002189783 -0.021873367 2 1 -0.009265633 0.003538926 0.006494860 3 1 0.006442106 -0.007569845 0.006596194 4 1 0.003102256 0.004329603 -0.003387097 5 6 0.012037608 0.004805243 -0.007421768 6 1 -0.002879709 -0.011083682 0.000970291 7 1 -0.003958389 0.004600638 0.009350246 8 1 -0.002091705 0.002874465 -0.007180729 9 6 0.000611844 0.012939548 -0.007423633 10 1 0.005670895 -0.002114697 0.009319678 11 1 -0.009457687 -0.006430730 0.000972755 12 1 0.003400035 -0.000974525 -0.007140415 13 6 0.037736381 0.053501109 0.021748917 14 1 -0.014538067 0.002514428 -0.005361952 15 1 0.007288287 -0.012863645 -0.005350444 16 6 -0.037932897 -0.053848204 -0.090037402 17 7 0.020049616 0.028501791 0.048143337 18 7 -0.014574172 -0.020530640 0.051580528 ------------------------------------------------------------------- Cartesian Forces: Max 0.090037402 RMS 0.022118718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059428122 RMS 0.010741448 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.69D-02 DEPred=-1.48D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 4.54D-01 DXNew= 1.4270D+00 1.3619D+00 Trust test= 1.14D+00 RLast= 4.54D-01 DXMaxT set to 1.36D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.03992 Eigenvalues --- 0.04725 0.04863 0.04987 0.05702 0.05772 Eigenvalues --- 0.05849 0.05861 0.06064 0.06402 0.06411 Eigenvalues --- 0.06424 0.07308 0.07893 0.14195 0.14569 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16041 0.16191 0.17093 Eigenvalues --- 0.17627 0.24979 0.28519 0.28529 0.29394 Eigenvalues --- 0.33175 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37649 0.45147 1.41904 RFO step: Lambda=-2.40783011D-02 EMin= 2.29999028D-03 Quartic linear search produced a step of 0.48367. Iteration 1 RMS(Cart)= 0.04139602 RMS(Int)= 0.02372281 Iteration 2 RMS(Cart)= 0.04055036 RMS(Int)= 0.00232749 Iteration 3 RMS(Cart)= 0.00375883 RMS(Int)= 0.00121481 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00121481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09524 -0.00995 0.00658 -0.01745 -0.01086 2.08438 R2 2.09541 -0.00999 0.00657 -0.01753 -0.01097 2.08444 R3 2.08741 -0.00563 0.00767 -0.00576 0.00192 2.08933 R4 2.88118 -0.01100 -0.01801 -0.03899 -0.05700 2.82418 R5 2.09534 -0.00994 0.00644 -0.01729 -0.01085 2.08448 R6 2.09079 -0.00897 0.00676 -0.01570 -0.00894 2.08185 R7 2.09007 -0.00648 0.00708 -0.00736 -0.00028 2.08979 R8 2.85011 -0.00310 -0.01581 -0.01668 -0.03249 2.81762 R9 2.09076 -0.00897 0.00677 -0.01574 -0.00897 2.08179 R10 2.09521 -0.00992 0.00641 -0.01723 -0.01082 2.08438 R11 2.09015 -0.00645 0.00710 -0.00727 -0.00017 2.08998 R12 2.85033 -0.00315 -0.01580 -0.01679 -0.03259 2.81774 R13 2.10721 -0.01558 0.00711 -0.03384 -0.02673 2.08048 R14 2.10727 -0.01561 0.00707 -0.03389 -0.02682 2.08046 R15 2.50492 0.05204 -0.02360 0.13133 0.10773 2.61265 R16 3.69308 0.03770 0.18510 0.23282 0.41792 4.11100 R17 2.31515 -0.05943 0.01319 -0.03506 -0.02187 2.29328 A1 1.93837 -0.00604 -0.00451 -0.02351 -0.02925 1.90912 A2 1.95087 -0.00523 -0.00342 -0.02626 -0.03002 1.92086 A3 1.83888 0.00842 0.00030 0.04139 0.04097 1.87985 A4 1.95066 -0.00525 -0.00346 -0.02617 -0.02997 1.92069 A5 1.83753 0.00856 0.00045 0.04208 0.04180 1.87933 A6 1.94124 0.00116 0.01150 0.00042 0.01159 1.95283 A7 1.92660 -0.00556 -0.00656 -0.02060 -0.02807 1.89852 A8 1.94929 -0.00552 -0.00376 -0.02670 -0.03100 1.91829 A9 1.84960 0.00704 0.00066 0.03374 0.03371 1.88330 A10 1.97165 -0.00652 -0.00168 -0.03265 -0.03498 1.93667 A11 1.83615 0.00827 0.00088 0.03948 0.03960 1.87575 A12 1.92327 0.00412 0.01138 0.01548 0.02627 1.94954 A13 1.92679 -0.00555 -0.00644 -0.02072 -0.02807 1.89872 A14 1.97087 -0.00644 -0.00181 -0.03218 -0.03463 1.93624 A15 1.83684 0.00816 0.00099 0.03874 0.03898 1.87582 A16 1.94904 -0.00552 -0.00373 -0.02670 -0.03097 1.91808 A17 1.84873 0.00710 0.00038 0.03429 0.03398 1.88271 A18 1.92434 0.00405 0.01152 0.01523 0.02616 1.95050 A19 1.98647 -0.00045 0.00361 0.00470 -0.00029 1.98618 A20 2.06719 0.00051 0.02478 0.00946 0.03203 2.09922 A21 1.60769 0.00412 -0.05085 -0.00413 -0.05577 1.55192 A22 2.06681 0.00056 0.02456 0.01051 0.03288 2.09969 A23 1.60665 0.00416 -0.05080 -0.00392 -0.05550 1.55115 A24 2.01568 -0.00872 0.01704 -0.03213 -0.01616 1.99952 A25 1.92915 0.00085 0.00453 0.00986 0.01414 1.94329 A26 1.92948 0.00083 0.00430 0.00984 0.01388 1.94336 A27 1.92676 -0.00031 0.00375 -0.00586 -0.00190 1.92487 A28 1.92855 0.00036 0.00357 0.00690 0.00985 1.93840 A29 1.87399 -0.00090 -0.00833 -0.01085 -0.01913 1.85487 A30 1.87440 -0.00092 -0.00834 -0.01114 -0.01943 1.85498 A31 3.08993 -0.00123 -0.04948 0.10904 0.05956 3.14950 A32 3.16819 0.00036 0.02903 -0.06941 -0.04038 3.12781 D1 -3.09766 0.00037 0.00775 0.00536 0.01287 -3.08480 D2 1.04458 -0.00123 -0.00263 -0.01690 -0.01981 1.02477 D3 -1.02690 -0.00040 0.00263 -0.00558 -0.00321 -1.03010 D4 -1.04731 0.00120 0.00299 0.01644 0.01970 -1.02761 D5 3.09494 -0.00040 -0.00739 -0.00582 -0.01297 3.08196 D6 1.02346 0.00043 -0.00213 0.00550 0.00363 1.02709 D7 1.06856 0.00081 0.00538 0.01115 0.01656 1.08511 D8 -1.07238 -0.00079 -0.00500 -0.01111 -0.01612 -1.08850 D9 3.13933 0.00004 0.00026 0.00021 0.00048 3.13981 D10 1.03629 -0.00123 -0.00083 -0.01929 -0.02031 1.01599 D11 -3.10541 0.00065 0.00998 0.00467 0.01462 -3.09080 D12 -1.06631 -0.00079 -0.00294 -0.01120 -0.01426 -1.08057 D13 3.07752 -0.00056 -0.00757 -0.00930 -0.01686 3.06066 D14 -1.06419 0.00131 0.00324 0.01466 0.01807 -1.04612 D15 0.97492 -0.00012 -0.00967 -0.00121 -0.01081 0.96411 D16 -1.07532 -0.00111 -0.00292 -0.01608 -0.01905 -1.09437 D17 1.06616 0.00076 0.00789 0.00788 0.01588 1.08203 D18 3.10527 -0.00067 -0.00503 -0.00799 -0.01300 3.09227 D19 -3.07859 0.00058 0.00786 0.00962 0.01746 -3.06113 D20 1.06331 -0.00130 -0.00308 -0.01436 -0.01761 1.04570 D21 -0.97555 0.00011 0.00983 0.00133 0.01108 -0.96446 D22 -1.03721 0.00124 0.00118 0.01936 0.02073 -1.01649 D23 3.10469 -0.00064 -0.00976 -0.00462 -0.01435 3.09034 D24 1.06583 0.00077 0.00315 0.01107 0.01435 1.08017 D25 1.07417 0.00113 0.00322 0.01636 0.01962 1.09380 D26 -1.06711 -0.00076 -0.00772 -0.00762 -0.01545 -1.08257 D27 -3.10597 0.00066 0.00519 0.00807 0.01324 -3.09273 D28 0.99571 0.00002 -0.00558 0.00302 -0.00035 0.99536 D29 3.09982 0.00032 -0.00298 0.00490 0.00400 3.10382 D30 -1.10905 -0.00023 -0.00790 0.00135 -0.00420 -1.11325 D31 -0.99280 0.00001 0.00486 -0.00124 0.00140 -0.99139 D32 1.11132 0.00030 0.00746 0.00065 0.00575 1.11707 D33 -3.09756 -0.00024 0.00254 -0.00291 -0.00245 -3.10000 D34 -3.13961 -0.00003 -0.00025 0.00019 -0.00006 -3.13967 D35 -1.03550 0.00027 0.00235 0.00207 0.00429 -1.03121 D36 1.03881 -0.00028 -0.00257 -0.00148 -0.00391 1.03490 Item Value Threshold Converged? Maximum Force 0.059428 0.000450 NO RMS Force 0.010741 0.000300 NO Maximum Displacement 0.341707 0.001800 NO RMS Displacement 0.078876 0.001200 NO Predicted change in Energy=-1.712816D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067850 0.282528 1.324478 2 1 0 1.168023 0.278220 1.245627 3 1 0 -0.301077 1.318739 1.241673 4 1 0 -0.244781 -0.155030 2.290507 5 6 0 -1.964915 -0.465768 0.146972 6 1 0 -2.289112 0.587729 0.104736 7 1 0 -2.292766 -0.974858 -0.773359 8 1 0 -2.390359 -0.955094 1.042798 9 6 0 0.042698 -1.884905 0.149432 10 1 0 -0.326650 -2.365075 -0.770687 11 1 0 1.143964 -1.838429 0.108460 12 1 0 -0.277168 -2.448942 1.045379 13 6 0 0.168485 0.419781 -1.707287 14 1 0 1.213505 0.298931 -1.382636 15 1 0 -0.291272 1.365702 -1.381859 16 6 0 -0.287170 -0.222710 -2.843527 17 7 0 -0.688518 -0.769976 -3.849573 18 7 0 -0.474122 -0.486322 0.163166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103004 0.000000 3 H 1.103040 1.800265 0.000000 4 H 1.105625 1.809833 1.809756 0.000000 5 C 2.465482 3.402332 2.674171 2.765892 0.000000 6 H 2.671364 3.653657 2.404014 3.083597 1.103061 7 H 3.399183 4.198044 3.645239 3.775399 1.101666 8 H 2.766558 3.771510 3.094344 2.607755 1.105869 9 C 2.465589 2.673408 3.402133 2.767547 2.458549 10 H 3.399287 3.645076 4.197706 3.776495 2.670838 11 H 2.671176 2.402901 3.652401 3.086062 3.398648 12 H 2.767284 3.092909 3.772867 2.610254 2.754742 13 C 3.036538 3.120708 3.118490 4.059994 2.962072 14 H 2.939602 2.628739 3.197025 3.978022 3.609269 15 H 2.937089 3.196223 2.623971 3.975054 2.914221 16 C 4.213499 4.369177 4.366363 5.134655 3.437586 17 N 5.333916 5.523271 5.516668 6.186731 4.206436 18 N 1.494493 2.110187 2.109827 2.165163 1.491022 6 7 8 9 10 6 H 0.000000 7 H 1.792412 0.000000 8 H 1.808456 1.818885 0.000000 9 C 3.399007 2.670977 2.753618 0.000000 10 H 3.651941 2.407971 3.087988 1.101635 0.000000 11 H 4.203839 3.651640 3.760945 1.103008 1.792473 12 H 3.762193 3.089234 2.587888 1.105972 1.818675 13 C 3.058008 2.979093 4.000116 2.962230 2.979564 14 H 3.816281 3.779907 4.521409 2.913274 3.137433 15 H 2.608940 3.139183 3.958689 3.608716 3.780672 16 C 3.654701 2.978882 4.479209 3.439405 2.981267 17 N 4.476809 3.475440 5.183225 4.215422 3.486377 18 N 2.109783 2.103144 2.159968 1.491082 2.103222 11 12 13 14 15 11 H 0.000000 12 H 1.808358 0.000000 13 C 3.057452 4.000669 0.000000 14 H 2.607012 3.958304 1.100940 0.000000 15 H 3.814106 4.521414 1.100929 1.844547 0.000000 16 C 3.656900 4.481049 1.382555 2.158318 2.158598 17 N 4.490613 5.191213 2.596029 3.293331 3.287634 18 N 2.109357 2.160779 2.175445 2.419548 2.418787 16 17 18 16 C 0.000000 17 N 1.213552 0.000000 18 N 3.024012 4.028462 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2334024 1.4007939 1.3639497 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 296.5673940586 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458241. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.885793349 A.U. after 18 cycles Convg = 0.5217D-08 -V/T = 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7649 S= 0.5074 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7649, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568576 0.002273480 -0.008311850 2 1 -0.005634134 0.000929624 0.002923383 3 1 0.002720890 -0.004996693 0.002915354 4 1 0.001734086 0.002364875 -0.002252149 5 6 0.001911067 0.003979252 -0.005855010 6 1 -0.000124103 -0.006167423 0.001039094 7 1 -0.000587667 0.002015069 0.005894497 8 1 0.000027912 0.001267371 -0.003905960 9 6 0.003130184 0.003146412 -0.005873992 10 1 0.002111080 0.000161226 0.005861728 11 1 -0.005718466 -0.002221054 0.001001161 12 1 0.001190385 0.000494001 -0.003891546 13 6 0.012679379 0.017010591 -0.005266601 14 1 -0.009560489 -0.001157476 -0.006781692 15 1 0.002062205 -0.009414765 -0.006848488 16 6 -0.015920793 -0.019927652 -0.043707099 17 7 0.017446488 0.022927590 0.048676475 18 7 -0.009036599 -0.012684426 0.024382695 ------------------------------------------------------------------- Cartesian Forces: Max 0.048676475 RMS 0.012036687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.056462550 RMS 0.007137874 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.88D-02 DEPred=-1.71D-02 R= 1.10D+00 SS= 1.41D+00 RLast= 4.84D-01 DXNew= 2.2905D+00 1.4529D+00 Trust test= 1.10D+00 RLast= 4.84D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.03596 Eigenvalues --- 0.04790 0.04866 0.04885 0.05510 0.05526 Eigenvalues --- 0.05529 0.05557 0.06026 0.06040 0.06069 Eigenvalues --- 0.06370 0.07464 0.07821 0.14113 0.14613 Eigenvalues --- 0.15760 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16061 0.16197 Eigenvalues --- 0.17585 0.25249 0.28519 0.28528 0.29381 Eigenvalues --- 0.37196 0.37225 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37267 Eigenvalues --- 0.39207 0.43603 1.25507 RFO step: Lambda=-1.24612162D-02 EMin= 2.29999687D-03 Quartic linear search produced a step of 0.69687. Iteration 1 RMS(Cart)= 0.03822406 RMS(Int)= 0.03367449 Iteration 2 RMS(Cart)= 0.04082694 RMS(Int)= 0.01198348 Iteration 3 RMS(Cart)= 0.02251135 RMS(Int)= 0.00129105 Iteration 4 RMS(Cart)= 0.00002443 RMS(Int)= 0.00129100 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08438 -0.00583 -0.00757 -0.00881 -0.01638 2.06799 R2 2.08444 -0.00582 -0.00764 -0.00874 -0.01638 2.06806 R3 2.08933 -0.00339 0.00133 0.00012 0.00145 2.09078 R4 2.82418 -0.00324 -0.03972 -0.01324 -0.05296 2.77122 R5 2.08448 -0.00589 -0.00756 -0.00905 -0.01661 2.06787 R6 2.08185 -0.00568 -0.00623 -0.00985 -0.01608 2.06576 R7 2.08979 -0.00374 -0.00020 -0.00048 -0.00068 2.08911 R8 2.81762 -0.00119 -0.02264 -0.01300 -0.03564 2.78198 R9 2.08179 -0.00567 -0.00625 -0.00982 -0.01607 2.06572 R10 2.08438 -0.00584 -0.00754 -0.00887 -0.01642 2.06797 R11 2.08998 -0.00375 -0.00012 -0.00047 -0.00059 2.08940 R12 2.81774 -0.00121 -0.02271 -0.01300 -0.03571 2.78203 R13 2.08048 -0.01094 -0.01863 -0.02901 -0.04764 2.03284 R14 2.08046 -0.01098 -0.01869 -0.02916 -0.04785 2.03261 R15 2.61265 -0.00598 0.07507 -0.10378 -0.02871 2.58394 R16 4.11100 0.01789 0.29123 0.21831 0.50955 4.62054 R17 2.29328 -0.05646 -0.01524 -0.04625 -0.06149 2.23179 A1 1.90912 -0.00219 -0.02038 -0.00455 -0.02729 1.88183 A2 1.92086 -0.00237 -0.02092 -0.01710 -0.03836 1.88249 A3 1.87985 0.00318 0.02855 0.01800 0.04516 1.92501 A4 1.92069 -0.00233 -0.02089 -0.01651 -0.03776 1.88293 A5 1.87933 0.00313 0.02913 0.01752 0.04525 1.92458 A6 1.95283 0.00073 0.00808 0.00387 0.01157 1.96440 A7 1.89852 -0.00151 -0.01956 0.00352 -0.01784 1.88068 A8 1.91829 -0.00186 -0.02160 -0.00941 -0.03154 1.88676 A9 1.88330 0.00236 0.02349 0.01182 0.03413 1.91743 A10 1.93667 -0.00262 -0.02437 -0.01902 -0.04394 1.89273 A11 1.87575 0.00283 0.02760 0.01570 0.04210 1.91786 A12 1.94954 0.00096 0.01831 -0.00116 0.01659 1.96613 A13 1.89872 -0.00155 -0.01956 0.00294 -0.01841 1.88031 A14 1.93624 -0.00256 -0.02413 -0.01864 -0.04331 1.89293 A15 1.87582 0.00280 0.02716 0.01532 0.04130 1.91713 A16 1.91808 -0.00187 -0.02158 -0.00942 -0.03154 1.88654 A17 1.88271 0.00246 0.02368 0.01283 0.03533 1.91804 A18 1.95050 0.00088 0.01823 -0.00157 0.01610 1.96661 A19 1.98618 0.00284 -0.00020 0.05194 0.04508 2.03127 A20 2.09922 -0.00106 0.02232 -0.00890 0.00811 2.10733 A21 1.55192 0.00424 -0.03886 -0.01132 -0.05150 1.50042 A22 2.09969 -0.00114 0.02291 -0.01017 0.00746 2.10715 A23 1.55115 0.00430 -0.03868 -0.01105 -0.05104 1.50011 A24 1.99952 -0.00844 -0.01126 -0.03476 -0.04762 1.95190 A25 1.94329 0.00061 0.00985 0.01580 0.02464 1.96793 A26 1.94336 0.00066 0.00967 0.01634 0.02499 1.96835 A27 1.92487 -0.00049 -0.00132 -0.01149 -0.01221 1.91266 A28 1.93840 0.00022 0.00686 0.01082 0.01596 1.95437 A29 1.85487 -0.00053 -0.01333 -0.01714 -0.03016 1.82470 A30 1.85498 -0.00059 -0.01354 -0.01786 -0.03108 1.82389 A31 3.14950 -0.00652 0.04151 -0.08818 -0.04668 3.10282 A32 3.12781 0.00407 -0.02814 0.05949 0.03135 3.15916 D1 -3.08480 0.00022 0.00897 0.01296 0.02157 -3.06323 D2 1.02477 -0.00100 -0.01381 -0.02506 -0.03960 0.98517 D3 -1.03010 -0.00036 -0.00224 -0.00577 -0.00855 -1.03865 D4 -1.02761 0.00099 0.01373 0.02643 0.04088 -0.98672 D5 3.08196 -0.00024 -0.00904 -0.01160 -0.02029 3.06167 D6 1.02709 0.00040 0.00253 0.00769 0.01076 1.03785 D7 1.08511 0.00062 0.01154 0.01990 0.03163 1.11674 D8 -1.08850 -0.00061 -0.01123 -0.01813 -0.02954 -1.11805 D9 3.13981 0.00003 0.00034 0.00116 0.00151 3.14132 D10 1.01599 -0.00115 -0.01415 -0.03131 -0.04599 0.97000 D11 -3.09080 0.00032 0.01019 0.00969 0.01970 -3.07110 D12 -1.08057 -0.00056 -0.00994 -0.01565 -0.02593 -1.10650 D13 3.06066 -0.00020 -0.01175 -0.01282 -0.02440 3.03627 D14 -1.04612 0.00126 0.01259 0.02819 0.04130 -1.00483 D15 0.96411 0.00038 -0.00753 0.00285 -0.00434 0.95977 D16 -1.09437 -0.00098 -0.01327 -0.02670 -0.04015 -1.13451 D17 1.08203 0.00049 0.01106 0.01430 0.02555 1.10758 D18 3.09227 -0.00039 -0.00906 -0.01104 -0.02009 3.07218 D19 -3.06113 0.00020 0.01217 0.01362 0.02563 -3.03550 D20 1.04570 -0.00123 -0.01227 -0.02708 -0.03988 1.00582 D21 -0.96446 -0.00039 0.00772 -0.00218 0.00518 -0.95928 D22 -1.01649 0.00113 0.01444 0.03175 0.04673 -0.96976 D23 3.09034 -0.00030 -0.01000 -0.00895 -0.01878 3.07156 D24 1.08017 0.00054 0.01000 0.01595 0.02628 1.10646 D25 1.09380 0.00098 0.01367 0.02755 0.04141 1.13521 D26 -1.08257 -0.00046 -0.01077 -0.01315 -0.02410 -1.10666 D27 -3.09273 0.00038 0.00923 0.01174 0.02097 -3.07176 D28 0.99536 0.00130 -0.00024 0.02686 0.02720 1.02256 D29 3.10382 0.00144 0.00279 0.02909 0.03227 3.13609 D30 -1.11325 0.00114 -0.00292 0.02441 0.02225 -1.09100 D31 -0.99139 -0.00128 0.00098 -0.02578 -0.02538 -1.01677 D32 1.11707 -0.00115 0.00401 -0.02354 -0.02031 1.09675 D33 -3.10000 -0.00144 -0.00170 -0.02823 -0.03033 -3.13033 D34 -3.13967 0.00004 -0.00004 0.00117 0.00114 -3.13854 D35 -1.03121 0.00017 0.00299 0.00340 0.00620 -1.02501 D36 1.03490 -0.00012 -0.00273 -0.00128 -0.00381 1.03109 Item Value Threshold Converged? Maximum Force 0.056463 0.000450 NO RMS Force 0.007138 0.000300 NO Maximum Displacement 0.306931 0.001800 NO RMS Displacement 0.075044 0.001200 NO Predicted change in Energy=-7.939611D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052249 0.260533 1.361576 2 1 0 1.145691 0.274971 1.319847 3 1 0 -0.298304 1.296311 1.317685 4 1 0 -0.244390 -0.157288 2.342157 5 6 0 -1.960329 -0.473969 0.179280 6 1 0 -2.307803 0.563270 0.150606 7 1 0 -2.308674 -0.967538 -0.731782 8 1 0 -2.431189 -0.970098 1.047782 9 6 0 0.032774 -1.882611 0.179998 10 1 0 -0.315339 -2.375023 -0.731748 11 1 0 1.126596 -1.864632 0.152298 12 1 0 -0.278703 -2.492540 1.048016 13 6 0 0.229203 0.506659 -1.869708 14 1 0 1.232610 0.339971 -1.519581 15 1 0 -0.257710 1.398939 -1.518014 16 6 0 -0.255044 -0.172943 -2.952912 17 7 0 -0.695387 -0.792123 -3.857069 18 7 0 -0.489637 -0.507368 0.235870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094334 0.000000 3 H 1.094372 1.768689 0.000000 4 H 1.106395 1.778846 1.779158 0.000000 5 C 2.446996 3.392517 2.681825 2.778987 0.000000 6 H 2.669820 3.657439 2.436700 3.095120 1.094269 7 H 3.385892 4.205431 3.656079 3.790366 1.093155 8 H 2.789334 3.797142 3.123885 2.667987 1.105509 9 C 2.447361 2.681977 3.392564 2.780016 2.440643 10 H 3.385748 3.655971 4.204660 3.791078 2.673944 11 H 2.670750 2.437506 3.657872 3.096791 3.385821 12 H 2.790567 3.124406 3.798486 2.670089 2.767164 13 C 3.245472 3.326694 3.325851 4.290096 3.155002 14 H 3.114583 2.841502 3.362790 4.164351 3.707221 15 H 3.111925 3.359508 2.837845 4.162084 3.047540 16 C 4.347083 4.518756 4.516478 5.295103 3.579000 17 N 5.375993 5.597207 5.594400 6.247945 4.241865 18 N 1.466467 2.112193 2.111916 2.149220 1.472160 6 7 8 9 10 6 H 0.000000 7 H 1.766913 0.000000 8 H 1.780833 1.783778 0.000000 9 C 3.385484 2.674151 2.767101 0.000000 10 H 3.658146 2.440163 3.101188 1.093130 0.000000 11 H 4.205925 3.658887 3.776231 1.094320 1.766696 12 H 3.776316 3.100660 2.636480 1.105661 1.784016 13 C 3.243651 3.147849 4.215477 3.154123 3.145723 14 H 3.920958 3.856280 4.661658 3.044347 3.223046 15 H 2.772276 3.228749 4.113351 3.706238 3.855428 16 C 3.793106 3.127650 4.623485 3.580633 3.128316 17 N 4.527520 3.521489 5.205982 4.244679 3.523868 18 N 2.111697 2.111161 2.154749 1.472185 2.110640 11 12 13 14 15 11 H 0.000000 12 H 1.780856 0.000000 13 C 3.242968 4.215006 0.000000 14 H 2.768879 4.110930 1.075732 0.000000 15 H 3.918818 4.661390 1.075610 1.828242 0.000000 16 C 3.796454 4.624772 1.367364 2.128528 2.128321 17 N 4.532651 5.208158 2.547804 3.234603 3.234732 18 N 2.112193 2.155222 2.445085 2.601101 2.600751 16 17 18 16 C 0.000000 17 N 1.181011 0.000000 18 N 3.214841 4.107989 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1268423 1.3392801 1.2926096 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.5710586201 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458248. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.894596257 A.U. after 19 cycles Convg = 0.3508D-08 -V/T = 2.0088 = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7642, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002617946 0.003716702 0.008484081 2 1 0.000370479 -0.001535080 -0.001782702 3 1 -0.001605043 -0.000205926 -0.001730111 4 1 -0.000066457 -0.000118187 -0.000700971 5 6 -0.007514405 0.000868156 0.000309775 6 1 0.001587907 0.000800696 0.000481943 7 1 0.002155635 -0.000864529 -0.000806133 8 1 0.001336534 -0.000049925 -0.000006572 9 6 0.003286872 -0.006823360 0.000261074 10 1 -0.001520617 0.001663316 -0.000787637 11 1 0.000210250 0.001820870 0.000481218 12 1 -0.000468225 0.001271061 -0.000045642 13 6 0.006397463 0.009010383 0.001113239 14 1 0.004285860 -0.002041213 0.000053651 15 1 -0.003363815 0.003446775 0.000105485 16 6 -0.005303331 -0.007584408 -0.004289194 17 7 0.000282245 0.000451422 -0.000883777 18 7 -0.002689299 -0.003826753 -0.000257729 ------------------------------------------------------------------- Cartesian Forces: Max 0.009010383 RMS 0.003155516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009422951 RMS 0.001982568 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.80D-03 DEPred=-7.94D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.83D-01 DXNew= 2.4434D+00 1.7486D+00 Trust test= 1.11D+00 RLast= 5.83D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.02794 Eigenvalues --- 0.04269 0.04868 0.04964 0.05291 0.05291 Eigenvalues --- 0.05302 0.05569 0.05636 0.05676 0.05877 Eigenvalues --- 0.06885 0.07495 0.07887 0.14000 0.14629 Eigenvalues --- 0.15635 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16055 0.16418 Eigenvalues --- 0.18176 0.25482 0.28519 0.28524 0.29427 Eigenvalues --- 0.37213 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37738 Eigenvalues --- 0.41396 0.43714 1.29414 RFO step: Lambda=-1.65430861D-03 EMin= 2.29992359D-03 Quartic linear search produced a step of 0.06173. Iteration 1 RMS(Cart)= 0.02187149 RMS(Int)= 0.00036838 Iteration 2 RMS(Cart)= 0.00043049 RMS(Int)= 0.00022065 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00022065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06799 0.00042 -0.00101 -0.00026 -0.00127 2.06672 R2 2.06806 0.00039 -0.00101 -0.00034 -0.00135 2.06671 R3 2.09078 -0.00056 0.00009 -0.00136 -0.00127 2.08951 R4 2.77122 0.00474 -0.00327 0.00929 0.00602 2.77724 R5 2.06787 0.00025 -0.00103 -0.00077 -0.00180 2.06607 R6 2.06576 0.00037 -0.00099 -0.00017 -0.00116 2.06460 R7 2.08911 -0.00056 -0.00004 -0.00167 -0.00171 2.08740 R8 2.78198 0.00245 -0.00220 0.00359 0.00139 2.78337 R9 2.06572 0.00039 -0.00099 -0.00012 -0.00111 2.06460 R10 2.06797 0.00022 -0.00101 -0.00083 -0.00185 2.06612 R11 2.08940 -0.00060 -0.00004 -0.00179 -0.00182 2.08757 R12 2.78203 0.00247 -0.00220 0.00360 0.00140 2.78343 R13 2.03284 0.00434 -0.00294 0.00812 0.00518 2.03802 R14 2.03261 0.00441 -0.00295 0.00830 0.00535 2.03796 R15 2.58394 0.00942 -0.00177 0.02605 0.02428 2.60823 R16 4.62054 0.00540 0.03146 0.08542 0.11688 4.73742 R17 2.23179 0.00034 -0.00380 -0.00480 -0.00860 2.22319 A1 1.88183 0.00258 -0.00168 0.01178 0.00991 1.89175 A2 1.88249 0.00135 -0.00237 0.00573 0.00338 1.88587 A3 1.92501 -0.00276 0.00279 -0.01449 -0.01178 1.91323 A4 1.88293 0.00133 -0.00233 0.00555 0.00323 1.88616 A5 1.92458 -0.00273 0.00279 -0.01439 -0.01168 1.91290 A6 1.96440 0.00049 0.00071 0.00695 0.00768 1.97208 A7 1.88068 0.00231 -0.00110 0.01293 0.01173 1.89241 A8 1.88676 0.00145 -0.00195 0.00666 0.00470 1.89146 A9 1.91743 -0.00174 0.00211 -0.00712 -0.00506 1.91237 A10 1.89273 0.00185 -0.00271 0.00629 0.00354 1.89626 A11 1.91786 -0.00282 0.00260 -0.01573 -0.01320 1.90466 A12 1.96613 -0.00079 0.00102 -0.00181 -0.00081 1.96531 A13 1.88031 0.00230 -0.00114 0.01310 0.01187 1.89218 A14 1.89293 0.00180 -0.00267 0.00607 0.00336 1.89629 A15 1.91713 -0.00269 0.00255 -0.01478 -0.01230 1.90483 A16 1.88654 0.00148 -0.00195 0.00665 0.00468 1.89122 A17 1.91804 -0.00182 0.00218 -0.00765 -0.00552 1.91251 A18 1.96661 -0.00082 0.00099 -0.00215 -0.00118 1.96542 A19 2.03127 0.00164 0.00278 0.02182 0.02380 2.05507 A20 2.10733 0.00001 0.00050 -0.00295 -0.00367 2.10366 A21 1.50042 0.00118 -0.00318 -0.00630 -0.00979 1.49063 A22 2.10715 0.00005 0.00046 -0.00247 -0.00321 2.10394 A23 1.50011 0.00119 -0.00315 -0.00609 -0.00954 1.49057 A24 1.95190 -0.00752 -0.00294 -0.03747 -0.04068 1.91123 A25 1.96793 -0.00006 0.00152 0.00504 0.00641 1.97434 A26 1.96835 -0.00007 0.00154 0.00496 0.00635 1.97470 A27 1.91266 0.00033 -0.00075 -0.00057 -0.00126 1.91140 A28 1.95437 0.00050 0.00099 0.00788 0.00862 1.96299 A29 1.82470 -0.00037 -0.00186 -0.00988 -0.01168 1.81302 A30 1.82389 -0.00038 -0.00192 -0.01013 -0.01198 1.81191 A31 3.10282 0.00198 -0.00288 0.01722 0.01434 3.11716 A32 3.15916 -0.00089 0.00194 -0.00425 -0.00231 3.15685 D1 -3.06323 0.00043 0.00133 0.01556 0.01684 -3.04638 D2 0.98517 -0.00015 -0.00244 -0.00397 -0.00647 0.97869 D3 -1.03865 0.00015 -0.00053 0.00597 0.00539 -1.03326 D4 -0.98672 0.00018 0.00252 0.01201 0.01460 -0.97212 D5 3.06167 -0.00040 -0.00125 -0.00751 -0.00872 3.05296 D6 1.03785 -0.00010 0.00066 0.00243 0.00315 1.04100 D7 1.11674 0.00030 0.00195 0.01370 0.01566 1.13241 D8 -1.11805 -0.00028 -0.00182 -0.00582 -0.00766 -1.12570 D9 3.14132 0.00002 0.00009 0.00412 0.00421 -3.13766 D10 0.97000 -0.00008 -0.00284 -0.01876 -0.02165 0.94835 D11 -3.07110 0.00020 0.00122 -0.00090 0.00033 -3.07077 D12 -1.10650 -0.00021 -0.00160 -0.01458 -0.01621 -1.12271 D13 3.03627 -0.00002 -0.00151 -0.01678 -0.01830 3.01797 D14 -1.00483 0.00026 0.00255 0.00107 0.00368 -1.00115 D15 0.95977 -0.00015 -0.00027 -0.01260 -0.01286 0.94691 D16 -1.13451 -0.00018 -0.00248 -0.02105 -0.02355 -1.15806 D17 1.10758 0.00010 0.00158 -0.00320 -0.00158 1.10601 D18 3.07218 -0.00031 -0.00124 -0.01687 -0.01812 3.05406 D19 -3.03550 0.00001 0.00158 0.01492 0.01652 -3.01898 D20 1.00582 -0.00028 -0.00246 -0.00298 -0.00550 1.00032 D21 -0.95928 0.00014 0.00032 0.01054 0.01085 -0.94843 D22 -0.96976 0.00009 0.00288 0.01736 0.02030 -0.94946 D23 3.07156 -0.00019 -0.00116 -0.00054 -0.00171 3.06984 D24 1.10646 0.00022 0.00162 0.01298 0.01464 1.12110 D25 1.13521 0.00016 0.00256 0.01904 0.02162 1.15683 D26 -1.10666 -0.00012 -0.00149 0.00113 -0.00040 -1.10706 D27 -3.07176 0.00029 0.00129 0.01466 0.01595 -3.05581 D28 1.02256 0.00069 0.00168 0.01086 0.01242 1.03498 D29 3.13609 0.00058 0.00199 0.01087 0.01270 -3.13440 D30 -1.09100 0.00082 0.00137 0.01108 0.01239 -1.07862 D31 -1.01677 -0.00069 -0.00157 -0.01258 -0.01404 -1.03081 D32 1.09675 -0.00081 -0.00125 -0.01258 -0.01376 1.08299 D33 -3.13033 -0.00057 -0.00187 -0.01236 -0.01408 3.13877 D34 -3.13854 -0.00002 0.00007 -0.00118 -0.00111 -3.13964 D35 -1.02501 -0.00014 0.00038 -0.00117 -0.00083 -1.02584 D36 1.03109 0.00010 -0.00024 -0.00096 -0.00115 1.02994 Item Value Threshold Converged? Maximum Force 0.009423 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.064017 0.001800 NO RMS Displacement 0.021865 0.001200 NO Predicted change in Energy=-8.467113D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049620 0.256208 1.384505 2 1 0 1.141830 0.267633 1.329413 3 1 0 -0.309263 1.288002 1.332634 4 1 0 -0.239545 -0.158447 2.367899 5 6 0 -1.963896 -0.470609 0.181665 6 1 0 -2.300739 0.569433 0.167813 7 1 0 -2.289625 -0.951471 -0.743707 8 1 0 -2.446319 -0.981501 1.033961 9 6 0 0.035520 -1.884708 0.181523 10 1 0 -0.310045 -2.352414 -0.743399 11 1 0 1.128383 -1.855921 0.166611 12 1 0 -0.284478 -2.509673 1.034384 13 6 0 0.246454 0.531516 -1.900555 14 1 0 1.248030 0.346910 -1.545773 15 1 0 -0.257170 1.416243 -1.544673 16 6 0 -0.265725 -0.188653 -2.960752 17 7 0 -0.712987 -0.825999 -3.842687 18 7 0 -0.493432 -0.512026 0.255440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093659 0.000000 3 H 1.093657 1.773932 0.000000 4 H 1.105721 1.779942 1.780125 0.000000 5 C 2.455470 3.392324 2.674930 2.801865 0.000000 6 H 2.665077 3.645776 2.416429 3.101403 1.093316 7 H 3.385239 4.190338 3.639817 3.809699 1.092539 8 H 2.807938 3.810832 3.131591 2.706780 1.104604 9 C 2.455787 2.678460 3.392642 2.799264 2.448947 10 H 3.385594 3.642683 4.190769 3.807708 2.670611 11 H 2.666100 2.421110 3.648382 3.098115 3.388438 12 H 2.807900 3.136053 3.809449 2.703432 2.775852 13 C 3.302447 3.362146 3.366690 4.351085 3.197740 14 H 3.167166 2.878239 3.405296 4.217237 3.737492 15 H 3.165420 3.396598 2.880635 4.217603 3.074633 16 C 4.379338 4.538164 4.540437 5.328801 3.583026 17 N 5.392242 5.602410 5.604992 6.264275 4.229241 18 N 1.469652 2.106032 2.105793 2.156840 1.472896 6 7 8 9 10 6 H 0.000000 7 H 1.773172 0.000000 8 H 1.782358 1.784813 0.000000 9 C 3.388378 2.670821 2.775240 0.000000 10 H 3.651077 2.425156 3.098722 1.092541 0.000000 11 H 4.200146 3.650958 3.780926 1.093344 1.773048 12 H 3.781156 3.100035 2.647426 1.104695 1.784908 13 C 3.281429 3.157411 4.260473 3.196510 3.156858 14 H 3.947107 3.852805 4.697649 3.071457 3.218346 15 H 2.797476 3.221567 4.146192 3.736536 3.853260 16 C 3.808398 3.097314 4.619668 3.583469 3.098464 17 N 4.533464 3.479254 5.177867 4.227930 3.478202 18 N 2.107982 2.101836 2.154128 1.472926 2.101985 11 12 13 14 15 11 H 0.000000 12 H 1.782302 0.000000 13 C 3.278846 4.259646 0.000000 14 H 2.792676 4.143169 1.078472 0.000000 15 H 3.944022 4.697350 1.078439 1.846375 0.000000 16 C 3.808375 4.620454 1.380213 2.140198 2.140337 17 N 4.530546 5.177277 2.556413 3.239925 3.242882 18 N 2.108135 2.154300 2.506935 2.648552 2.648481 16 17 18 16 C 0.000000 17 N 1.176461 0.000000 18 N 3.240419 4.115996 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0809898 1.3308638 1.2819424 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 292.5778230975 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7643 S= 0.5071 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458540. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.895800885 A.U. after 15 cycles Convg = 0.9696D-08 -V/T = 2.0089 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262295 0.001686987 0.005036309 2 1 0.000735921 -0.000502065 -0.000842987 3 1 -0.000734962 0.000489983 -0.000827304 4 1 -0.000345143 -0.000490954 -0.000603501 5 6 -0.003858386 -0.000685608 0.000491260 6 1 0.000633572 0.000867730 0.000064081 7 1 0.000451262 -0.000376898 -0.000918537 8 1 0.000561778 -0.000083188 0.000286442 9 6 0.000681916 -0.003852843 0.000482483 10 1 -0.000496190 0.000322837 -0.000916633 11 1 0.000611908 0.000901563 0.000044128 12 1 -0.000244919 0.000502007 0.000285247 13 6 0.001601455 0.002685153 -0.004006341 14 1 0.001902538 -0.000650070 -0.000514011 15 1 -0.001235653 0.001595414 -0.000490100 16 6 0.002397191 0.002637769 0.008364030 17 7 -0.002956538 -0.003812976 -0.005900057 18 7 -0.000968044 -0.001234840 -0.000034509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008364030 RMS 0.002142268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007615189 RMS 0.001363884 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.20D-03 DEPred=-8.47D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.9408D+00 4.7091D-01 Trust test= 1.42D+00 RLast= 1.57D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.01973 Eigenvalues --- 0.03943 0.04893 0.05024 0.05290 0.05343 Eigenvalues --- 0.05368 0.05676 0.05717 0.05761 0.06022 Eigenvalues --- 0.07170 0.07480 0.07988 0.12877 0.14029 Eigenvalues --- 0.14664 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16040 0.16399 Eigenvalues --- 0.17522 0.22778 0.28416 0.28519 0.29089 Eigenvalues --- 0.37193 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37242 0.37366 Eigenvalues --- 0.40349 0.51827 1.33793 RFO step: Lambda=-7.67122247D-04 EMin= 2.29828473D-03 Quartic linear search produced a step of 0.83742. Iteration 1 RMS(Cart)= 0.04064401 RMS(Int)= 0.00104935 Iteration 2 RMS(Cart)= 0.00129244 RMS(Int)= 0.00046159 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00046159 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 0.00077 -0.00107 0.00183 0.00076 2.06748 R2 2.06671 0.00075 -0.00113 0.00172 0.00059 2.06730 R3 2.08951 -0.00026 -0.00107 -0.00054 -0.00160 2.08791 R4 2.77724 0.00308 0.00504 0.00518 0.01022 2.78746 R5 2.06607 0.00064 -0.00151 0.00132 -0.00019 2.06588 R6 2.06460 0.00081 -0.00097 0.00231 0.00134 2.06594 R7 2.08740 0.00001 -0.00143 0.00051 -0.00093 2.08647 R8 2.78337 0.00221 0.00116 0.00584 0.00700 2.79037 R9 2.06460 0.00079 -0.00093 0.00222 0.00129 2.06589 R10 2.06612 0.00063 -0.00155 0.00132 -0.00022 2.06590 R11 2.08757 0.00001 -0.00153 0.00057 -0.00096 2.08661 R12 2.78343 0.00218 0.00117 0.00560 0.00677 2.79020 R13 2.03802 0.00172 0.00434 0.00018 0.00452 2.04254 R14 2.03796 0.00172 0.00448 0.00010 0.00458 2.04253 R15 2.60823 -0.00107 0.02033 -0.01421 0.00612 2.61435 R16 4.73742 0.00371 0.09788 0.08248 0.18036 4.91778 R17 2.22319 0.00762 -0.00720 0.00689 -0.00031 2.22288 A1 1.89175 0.00095 0.00830 0.00111 0.00929 1.90104 A2 1.88587 0.00094 0.00283 0.00290 0.00575 1.89162 A3 1.91323 -0.00099 -0.00986 0.00040 -0.00952 1.90372 A4 1.88616 0.00093 0.00271 0.00280 0.00552 1.89168 A5 1.91290 -0.00100 -0.00978 0.00021 -0.00962 1.90328 A6 1.97208 -0.00071 0.00643 -0.00708 -0.00064 1.97144 A7 1.89241 0.00076 0.00982 -0.00148 0.00829 1.90070 A8 1.89146 0.00077 0.00394 -0.00015 0.00378 1.89524 A9 1.91237 -0.00102 -0.00424 -0.00413 -0.00840 1.90397 A10 1.89626 0.00076 0.00296 0.00136 0.00430 1.90056 A11 1.90466 -0.00069 -0.01105 0.00364 -0.00745 1.89721 A12 1.96531 -0.00051 -0.00068 0.00067 -0.00003 1.96529 A13 1.89218 0.00077 0.00994 -0.00151 0.00838 1.90056 A14 1.89629 0.00077 0.00281 0.00166 0.00445 1.90074 A15 1.90483 -0.00072 -0.01030 0.00296 -0.00738 1.89744 A16 1.89122 0.00078 0.00392 0.00000 0.00391 1.89513 A17 1.91251 -0.00102 -0.00463 -0.00393 -0.00859 1.90393 A18 1.96542 -0.00051 -0.00099 0.00075 -0.00026 1.96516 A19 2.05507 0.00086 0.01993 0.00765 0.02630 2.08137 A20 2.10366 -0.00011 -0.00307 -0.00078 -0.00656 2.09711 A21 1.49063 0.00162 -0.00819 0.00364 -0.00507 1.48556 A22 2.10394 -0.00006 -0.00269 0.00040 -0.00494 2.09900 A23 1.49057 0.00163 -0.00799 0.00397 -0.00452 1.48605 A24 1.91123 -0.00608 -0.03406 -0.03862 -0.07299 1.83823 A25 1.97434 -0.00006 0.00537 0.00242 0.00768 1.98202 A26 1.97470 -0.00009 0.00532 0.00142 0.00662 1.98132 A27 1.91140 0.00040 -0.00105 0.00805 0.00709 1.91849 A28 1.96299 0.00006 0.00722 -0.00251 0.00435 1.96734 A29 1.81302 -0.00014 -0.00978 -0.00455 -0.01431 1.79872 A30 1.81191 -0.00016 -0.01004 -0.00555 -0.01555 1.79636 A31 3.11716 0.00039 0.01201 -0.00932 0.00268 3.11984 A32 3.15685 -0.00070 -0.00194 -0.01443 -0.01637 3.14048 D1 -3.04638 -0.00001 0.01411 0.00095 0.01500 -3.03138 D2 0.97869 0.00004 -0.00542 0.00102 -0.00443 0.97427 D3 -1.03326 0.00004 0.00452 0.00190 0.00638 -1.02688 D4 -0.97212 -0.00005 0.01223 0.00268 0.01492 -0.95720 D5 3.05296 0.00000 -0.00730 0.00275 -0.00450 3.04845 D6 1.04100 0.00000 0.00264 0.00363 0.00631 1.04731 D7 1.13241 -0.00003 0.01311 0.00168 0.01478 1.14719 D8 -1.12570 0.00001 -0.00641 0.00176 -0.00464 -1.13034 D9 -3.13766 0.00001 0.00353 0.00264 0.00617 -3.13149 D10 0.94835 0.00016 -0.01813 -0.01135 -0.02953 0.91882 D11 -3.07077 0.00003 0.00027 -0.00944 -0.00913 -3.07990 D12 -1.12271 -0.00021 -0.01358 -0.01945 -0.03305 -1.15576 D13 3.01797 0.00007 -0.01532 -0.01341 -0.02876 2.98920 D14 -1.00115 -0.00006 0.00308 -0.01150 -0.00836 -1.00951 D15 0.94691 -0.00030 -0.01077 -0.02151 -0.03228 0.91463 D16 -1.15806 0.00022 -0.01972 -0.00873 -0.02849 -1.18655 D17 1.10601 0.00009 -0.00132 -0.00682 -0.00809 1.09792 D18 3.05406 -0.00014 -0.01517 -0.01683 -0.03201 3.02205 D19 -3.01898 -0.00005 0.01383 0.01249 0.02634 -2.99264 D20 1.00032 0.00006 -0.00461 0.01006 0.00540 1.00572 D21 -0.94843 0.00028 0.00909 0.01945 0.02854 -0.91989 D22 -0.94946 -0.00015 0.01700 0.01010 0.02715 -0.92231 D23 3.06984 -0.00003 -0.00144 0.00768 0.00621 3.07605 D24 1.12110 0.00019 0.01226 0.01706 0.02935 1.15044 D25 1.15683 -0.00021 0.01810 0.00785 0.02598 1.18281 D26 -1.10706 -0.00009 -0.00033 0.00543 0.00504 -1.10202 D27 -3.05581 0.00013 0.01336 0.01482 0.02818 -3.02762 D28 1.03498 0.00020 0.01040 -0.00148 0.00848 1.04346 D29 -3.13440 0.00025 0.01064 0.00285 0.01294 -3.12146 D30 -1.07862 0.00020 0.01037 -0.00406 0.00597 -1.07265 D31 -1.03081 -0.00023 -0.01176 -0.00820 -0.01953 -1.05034 D32 1.08299 -0.00018 -0.01152 -0.00387 -0.01507 1.06793 D33 3.13877 -0.00023 -0.01179 -0.01078 -0.02204 3.11674 D34 -3.13964 -0.00004 -0.00093 -0.00553 -0.00644 3.13711 D35 -1.02584 0.00001 -0.00069 -0.00120 -0.00198 -1.02782 D36 1.02994 -0.00005 -0.00096 -0.00811 -0.00895 1.02099 Item Value Threshold Converged? Maximum Force 0.007615 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.120922 0.001800 NO RMS Displacement 0.040603 0.001200 NO Predicted change in Energy=-6.309726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045142 0.248846 1.419586 2 1 0 1.137405 0.258967 1.357680 3 1 0 -0.322655 1.277834 1.367866 4 1 0 -0.244489 -0.176012 2.397519 5 6 0 -1.967984 -0.466420 0.181379 6 1 0 -2.294095 0.576911 0.196766 7 1 0 -2.271514 -0.918407 -0.766655 8 1 0 -2.465102 -1.002803 1.008565 9 6 0 0.038957 -1.886553 0.180914 10 1 0 -0.289703 -2.324532 -0.765284 11 1 0 1.131399 -1.846674 0.192011 12 1 0 -0.298014 -2.532773 1.010422 13 6 0 0.276214 0.571253 -1.957796 14 1 0 1.277247 0.374005 -1.601014 15 1 0 -0.246566 1.449326 -1.605728 16 6 0 -0.273871 -0.214905 -2.954442 17 7 0 -0.760434 -0.889988 -3.785823 18 7 0 -0.495322 -0.513550 0.278338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094062 0.000000 3 H 1.093968 1.780440 0.000000 4 H 1.104872 1.783284 1.783245 0.000000 5 C 2.469300 3.399017 2.675310 2.822419 0.000000 6 H 2.659877 3.636483 2.397779 3.100176 1.093218 7 H 3.392495 4.185658 3.630111 3.830401 1.093247 8 H 2.834941 3.833015 3.149679 2.746616 1.104115 9 C 2.468659 2.682280 3.398965 2.814184 2.458575 10 H 3.392352 3.635668 4.186700 3.823807 2.676822 11 H 2.660469 2.406771 3.641353 3.090055 3.392844 12 H 2.832415 3.158295 3.827414 2.735183 2.783150 13 C 3.400595 3.439703 3.452235 4.449528 3.269443 14 H 3.264624 2.964231 3.491539 4.313521 3.796678 15 H 3.267838 3.480534 2.979506 4.320614 3.134823 16 C 4.410097 4.561870 4.573073 5.352183 3.573045 17 N 5.389079 5.601564 5.608174 6.245773 4.168486 18 N 1.475058 2.104177 2.103792 2.160504 1.476603 6 7 8 9 10 6 H 0.000000 7 H 1.778951 0.000000 8 H 1.784309 1.787737 0.000000 9 C 3.392940 2.678333 2.781427 0.000000 10 H 3.655339 2.429972 3.102559 1.093221 0.000000 11 H 4.196165 3.655206 3.783345 1.093226 1.778846 12 H 3.783717 3.107874 2.652750 1.104189 1.787893 13 C 3.353902 3.182580 4.334946 3.266677 3.182439 14 H 4.003458 3.867840 4.765573 3.133489 3.230462 15 H 2.863995 3.226548 4.215372 3.794957 3.866550 16 C 3.826015 3.044980 4.596488 3.566893 3.040262 17 N 4.512751 3.376321 5.089674 4.167393 3.376857 18 N 2.105076 2.100184 2.156996 1.476511 2.100257 11 12 13 14 15 11 H 0.000000 12 H 1.784307 0.000000 13 C 3.346547 4.333016 0.000000 14 H 2.857905 4.213123 1.080864 0.000000 15 H 3.999283 4.764871 1.080862 1.865032 0.000000 16 C 3.812823 4.592738 1.383453 2.141156 2.142298 17 N 4.507487 5.090829 2.559599 3.243950 3.238714 18 N 2.104969 2.156882 2.602375 2.731615 2.732117 16 17 18 16 C 0.000000 17 N 1.176297 0.000000 18 N 3.254089 4.090158 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9944546 1.3313321 1.2758866 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 291.3625297276 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458540. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.896681409 A.U. after 17 cycles Convg = 0.6151D-08 -V/T = 2.0090 = 0.0000 = 0.0000 = 0.5000 = 0.7641 S= 0.5070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7641, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854791 -0.001260939 0.001083845 2 1 0.000305803 0.000249789 -0.000015391 3 1 0.000154459 0.000400149 -0.000025722 4 1 -0.000152951 -0.000198343 0.000004141 5 6 0.000408878 -0.001018970 0.000767375 6 1 -0.000271767 0.000542645 -0.000255912 7 1 -0.000273326 0.000065710 -0.000337894 8 1 0.000034861 -0.000101479 0.000311280 9 6 -0.001043143 0.000040776 0.000688382 10 1 0.000194813 -0.000193640 -0.000362212 11 1 0.000615319 -0.000107181 -0.000265151 12 1 -0.000085546 -0.000013034 0.000307953 13 6 -0.000290833 -0.001625704 -0.003755167 14 1 -0.000018553 0.001130329 -0.000350838 15 1 0.000930417 0.000279941 -0.000503136 16 6 0.002780196 0.005931404 0.008588487 17 7 -0.002513663 -0.004426055 -0.004843386 18 7 0.000079827 0.000304602 -0.001036656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008588487 RMS 0.001902253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007006741 RMS 0.001078982 Search for a local minimum. Step number 8 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -8.81D-04 DEPred=-6.31D-04 R= 1.40D+00 SS= 1.41D+00 RLast= 2.31D-01 DXNew= 2.9408D+00 6.9413D-01 Trust test= 1.40D+00 RLast= 2.31D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.01362 Eigenvalues --- 0.03675 0.05015 0.05089 0.05336 0.05380 Eigenvalues --- 0.05408 0.05763 0.05791 0.05827 0.06229 Eigenvalues --- 0.07556 0.07568 0.08262 0.11397 0.13958 Eigenvalues --- 0.14729 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.16076 0.16393 Eigenvalues --- 0.18253 0.22059 0.28519 0.28612 0.29939 Eigenvalues --- 0.37190 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37254 0.37522 Eigenvalues --- 0.40454 0.56366 1.33778 RFO step: Lambda=-4.51621868D-04 EMin= 2.29651083D-03 Quartic linear search produced a step of 0.58422. Iteration 1 RMS(Cart)= 0.04379708 RMS(Int)= 0.00117381 Iteration 2 RMS(Cart)= 0.00157348 RMS(Int)= 0.00037485 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00037485 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06748 0.00031 0.00045 0.00004 0.00048 2.06796 R2 2.06730 0.00033 0.00034 0.00012 0.00046 2.06776 R3 2.08791 0.00012 -0.00094 0.00054 -0.00040 2.08751 R4 2.78746 0.00019 0.00597 -0.00159 0.00438 2.79183 R5 2.06588 0.00060 -0.00011 0.00115 0.00104 2.06693 R6 2.06594 0.00034 0.00078 0.00018 0.00096 2.06690 R7 2.08647 0.00026 -0.00054 0.00067 0.00013 2.08660 R8 2.79037 0.00005 0.00409 -0.00258 0.00151 2.79188 R9 2.06589 0.00033 0.00075 0.00017 0.00092 2.06681 R10 2.06590 0.00060 -0.00013 0.00115 0.00102 2.06692 R11 2.08661 0.00027 -0.00056 0.00066 0.00010 2.08671 R12 2.79020 0.00011 0.00396 -0.00226 0.00170 2.79190 R13 2.04254 -0.00033 0.00264 -0.00123 0.00141 2.04395 R14 2.04253 -0.00040 0.00267 -0.00141 0.00126 2.04379 R15 2.61435 -0.00365 0.00358 -0.00412 -0.00055 2.61380 R16 4.91778 0.00154 0.10537 0.05680 0.16217 5.07995 R17 2.22288 0.00701 -0.00018 0.00300 0.00282 2.22570 A1 1.90104 -0.00028 0.00543 -0.00242 0.00296 1.90400 A2 1.89162 0.00010 0.00336 -0.00008 0.00327 1.89489 A3 1.90372 0.00020 -0.00556 0.00024 -0.00535 1.89837 A4 1.89168 0.00010 0.00322 -0.00008 0.00314 1.89482 A5 1.90328 0.00022 -0.00562 0.00050 -0.00515 1.89814 A6 1.97144 -0.00035 -0.00037 0.00167 0.00130 1.97274 A7 1.90070 -0.00029 0.00484 -0.00143 0.00338 1.90409 A8 1.89524 0.00008 0.00221 0.00032 0.00253 1.89777 A9 1.90397 0.00014 -0.00491 0.00199 -0.00293 1.90104 A10 1.90056 0.00006 0.00251 0.00006 0.00257 1.90313 A11 1.89721 0.00030 -0.00435 0.00002 -0.00435 1.89286 A12 1.96529 -0.00028 -0.00002 -0.00101 -0.00103 1.96426 A13 1.90056 -0.00031 0.00490 -0.00181 0.00306 1.90362 A14 1.90074 0.00008 0.00260 0.00030 0.00289 1.90363 A15 1.89744 0.00026 -0.00431 0.00004 -0.00429 1.89316 A16 1.89513 0.00005 0.00229 0.00010 0.00238 1.89751 A17 1.90393 0.00019 -0.00502 0.00226 -0.00277 1.90115 A18 1.96516 -0.00027 -0.00015 -0.00095 -0.00111 1.96405 A19 2.08137 -0.00024 0.01537 -0.00483 0.00958 2.09095 A20 2.09711 0.00029 -0.00383 0.00519 -0.00087 2.09624 A21 1.48556 0.00162 -0.00296 0.00795 0.00473 1.49030 A22 2.09900 0.00009 -0.00289 0.00151 -0.00357 2.09543 A23 1.48605 0.00169 -0.00264 0.00819 0.00530 1.49135 A24 1.83823 -0.00453 -0.04265 -0.03332 -0.07605 1.76218 A25 1.98202 -0.00028 0.00449 -0.00402 0.00046 1.98248 A26 1.98132 -0.00024 0.00387 -0.00397 -0.00009 1.98123 A27 1.91849 0.00072 0.00414 0.01516 0.01935 1.93784 A28 1.96734 -0.00002 0.00254 -0.00516 -0.00281 1.96453 A29 1.79872 0.00000 -0.00836 0.00068 -0.00774 1.79098 A30 1.79636 -0.00007 -0.00909 -0.00053 -0.00967 1.78669 A31 3.11984 0.00018 0.00157 0.01633 0.01790 3.13774 A32 3.14048 0.00127 -0.00956 0.03722 0.02766 3.16814 D1 -3.03138 -0.00024 0.00876 -0.00889 -0.00017 -3.03155 D2 0.97427 0.00028 -0.00259 0.00611 0.00353 0.97780 D3 -1.02688 0.00006 0.00373 -0.00063 0.00309 -1.02379 D4 -0.95720 -0.00033 0.00872 -0.01138 -0.00268 -0.95988 D5 3.04845 0.00019 -0.00263 0.00362 0.00103 3.04948 D6 1.04731 -0.00003 0.00369 -0.00312 0.00058 1.04789 D7 1.14719 -0.00029 0.00864 -0.01004 -0.00144 1.14575 D8 -1.13034 0.00024 -0.00271 0.00496 0.00227 -1.12808 D9 -3.13149 0.00001 0.00360 -0.00178 0.00182 -3.12967 D10 0.91882 0.00052 -0.01725 0.01564 -0.00164 0.91717 D11 -3.07990 -0.00011 -0.00533 0.00135 -0.00398 -3.08387 D12 -1.15576 -0.00020 -0.01931 -0.00098 -0.02028 -1.17605 D13 2.98920 0.00042 -0.01680 0.01507 -0.00175 2.98745 D14 -1.00951 -0.00021 -0.00488 0.00078 -0.00409 -1.01359 D15 0.91463 -0.00030 -0.01886 -0.00155 -0.02039 0.89423 D16 -1.18655 0.00051 -0.01664 0.01452 -0.00215 -1.18870 D17 1.09792 -0.00012 -0.00472 0.00023 -0.00448 1.09344 D18 3.02205 -0.00021 -0.01870 -0.00210 -0.02079 3.00127 D19 -2.99264 -0.00039 0.01539 -0.00937 0.00603 -2.98661 D20 1.00572 0.00025 0.00316 0.00494 0.00808 1.01380 D21 -0.91989 0.00030 0.01668 0.00650 0.02316 -0.89672 D22 -0.92231 -0.00051 0.01586 -0.01023 0.00565 -0.91666 D23 3.07605 0.00013 0.00363 0.00409 0.00771 3.08376 D24 1.15044 0.00018 0.01714 0.00564 0.02279 1.17323 D25 1.18281 -0.00050 0.01518 -0.00916 0.00603 1.18884 D26 -1.10202 0.00015 0.00295 0.00515 0.00809 -1.09393 D27 -3.02762 0.00020 0.01647 0.00671 0.02317 -3.00445 D28 1.04346 -0.00040 0.00495 -0.00833 -0.00379 1.03967 D29 -3.12146 -0.00038 0.00756 -0.00519 0.00188 -3.11958 D30 -1.07265 -0.00043 0.00349 -0.01078 -0.00763 -1.08027 D31 -1.05034 0.00033 -0.01141 -0.00105 -0.01206 -1.06240 D32 1.06793 0.00036 -0.00880 0.00209 -0.00638 1.06154 D33 3.11674 0.00030 -0.01287 -0.00350 -0.01589 3.10085 D34 3.13711 0.00006 -0.00376 -0.00280 -0.00656 3.13055 D35 -1.02782 0.00009 -0.00116 0.00034 -0.00088 -1.02870 D36 1.02099 0.00004 -0.00523 -0.00525 -0.01039 1.01061 Item Value Threshold Converged? Maximum Force 0.007007 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.168826 0.001800 NO RMS Displacement 0.043849 0.001200 NO Predicted change in Energy=-3.268878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038175 0.233369 1.451910 2 1 0 1.130879 0.241732 1.393084 3 1 0 -0.330340 1.262831 1.410669 4 1 0 -0.258625 -0.207919 2.420132 5 6 0 -1.967411 -0.460620 0.183778 6 1 0 -2.291582 0.583438 0.218268 7 1 0 -2.258995 -0.894277 -0.777069 8 1 0 -2.469321 -1.014819 0.996287 9 6 0 0.037474 -1.882081 0.174387 10 1 0 -0.280884 -2.296687 -0.786315 11 1 0 1.130179 -1.842694 0.202112 12 1 0 -0.314064 -2.542442 0.986602 13 6 0 0.299051 0.614308 -2.018854 14 1 0 1.303212 0.419838 -1.667116 15 1 0 -0.230676 1.491995 -1.674238 16 6 0 -0.289887 -0.233344 -2.939605 17 7 0 -0.775883 -0.979327 -3.710647 18 7 0 -0.494688 -0.508778 0.290916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094318 0.000000 3 H 1.094211 1.782727 0.000000 4 H 1.104661 1.785423 1.785291 0.000000 5 C 2.472278 3.399283 2.674985 2.825789 0.000000 6 H 2.659359 3.634584 2.393714 3.099575 1.093770 7 H 3.393659 4.182263 3.627537 3.833361 1.093758 8 H 2.837799 3.833772 3.151927 2.750563 1.104183 9 C 2.471274 2.681668 3.399140 2.816712 2.457683 10 H 3.393028 3.631313 4.183224 3.826846 2.675182 11 H 2.657914 2.400677 3.638409 3.085592 3.391980 12 H 2.836495 3.163022 3.828864 2.740087 2.777061 13 C 3.501339 3.531583 3.546596 4.548808 3.338249 14 H 3.370966 3.070219 3.584953 4.420294 3.859792 15 H 3.380713 3.581264 3.095012 4.433322 3.206427 16 C 4.428415 4.584373 4.600550 5.359888 3.552642 17 N 5.365195 5.583439 5.608356 6.200731 4.105526 18 N 1.477374 2.102501 2.102251 2.163285 1.477400 6 7 8 9 10 6 H 0.000000 7 H 1.781965 0.000000 8 H 1.786430 1.789849 0.000000 9 C 3.391933 2.674844 2.776992 0.000000 10 H 3.653384 2.424822 3.100018 1.093709 0.000000 11 H 4.194619 3.653052 3.777895 1.093766 1.781628 12 H 3.777835 3.099958 2.641752 1.104241 1.790177 13 C 3.423017 3.218921 4.405566 3.333270 3.213934 14 H 4.062509 3.899795 4.835697 3.208124 3.265682 15 H 2.941834 3.257803 4.292709 3.856644 3.891663 16 C 3.827019 2.998463 4.566386 3.538707 2.982302 17 N 4.491764 3.288272 5.002421 4.070626 3.245331 18 N 2.104054 2.098089 2.157035 1.477409 2.098275 11 12 13 14 15 11 H 0.000000 12 H 1.786311 0.000000 13 C 3.414722 4.401562 0.000000 14 H 2.939899 4.293355 1.081610 0.000000 15 H 4.061129 4.833601 1.081529 1.871466 0.000000 16 C 3.804863 4.554956 1.383164 2.140991 2.140433 17 N 4.437133 4.971997 2.560726 3.233623 3.248329 18 N 2.104141 2.156940 2.688193 2.815787 2.816846 16 17 18 16 C 0.000000 17 N 1.177789 0.000000 18 N 3.248703 4.038934 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.9254553 1.3403640 1.2766047 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 290.7328830821 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458686. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897119173 A.U. after 18 cycles Convg = 0.6385D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7644 S= 0.5072 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7644, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001352075 -0.001844068 -0.001009317 2 1 0.000086176 0.000539951 0.000530764 3 1 0.000506404 0.000316094 0.000494369 4 1 -0.000112761 -0.000138513 0.000152094 5 6 0.001654015 -0.000674851 0.000538843 6 1 -0.000601217 0.000070317 -0.000321796 7 1 -0.000747717 0.000247226 0.000065897 8 1 -0.000313199 -0.000039782 0.000170168 9 6 -0.001181376 0.001283021 0.000431740 10 1 0.000519246 -0.000547339 -0.000019642 11 1 0.000268028 -0.000556796 -0.000319002 12 1 0.000095257 -0.000322953 0.000158215 13 6 -0.003223745 -0.002277269 -0.002153450 14 1 -0.000516101 0.001513360 -0.000415280 15 1 0.001772517 0.000172451 -0.000230525 16 6 0.004891147 0.002796122 0.004919746 17 7 -0.002622453 -0.001754260 -0.001835779 18 7 0.000877855 0.001217290 -0.001157044 ------------------------------------------------------------------- Cartesian Forces: Max 0.004919746 RMS 0.001463377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003652430 RMS 0.000891531 Search for a local minimum. Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.38D-04 DEPred=-3.27D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 1.95D-01 DXNew= 2.9408D+00 5.8487D-01 Trust test= 1.34D+00 RLast= 1.95D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00230 0.00232 0.00793 Eigenvalues --- 0.03481 0.04887 0.05346 0.05402 0.05423 Eigenvalues --- 0.05807 0.05826 0.05855 0.06340 0.07079 Eigenvalues --- 0.07576 0.07948 0.08429 0.10541 0.13989 Eigenvalues --- 0.14838 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16033 0.16083 0.16408 Eigenvalues --- 0.19391 0.21986 0.28519 0.28634 0.30582 Eigenvalues --- 0.37218 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37236 0.37265 0.37684 Eigenvalues --- 0.40861 0.56301 1.29469 RFO step: Lambda=-5.82821174D-04 EMin= 2.25000104D-03 Quartic linear search produced a step of 0.41422. Iteration 1 RMS(Cart)= 0.05794288 RMS(Int)= 0.00204364 Iteration 2 RMS(Cart)= 0.00282628 RMS(Int)= 0.00024123 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00024123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06796 0.00006 0.00020 0.00038 0.00058 2.06854 R2 2.06776 0.00011 0.00019 0.00049 0.00068 2.06844 R3 2.08751 0.00022 -0.00017 0.00011 -0.00006 2.08745 R4 2.79183 -0.00075 0.00181 0.00331 0.00513 2.79696 R5 2.06693 0.00024 0.00043 0.00082 0.00125 2.06818 R6 2.06690 0.00004 0.00040 0.00052 0.00092 2.06783 R7 2.08660 0.00028 0.00005 0.00045 0.00051 2.08711 R8 2.79188 -0.00003 0.00062 0.00272 0.00334 2.79523 R9 2.06681 0.00007 0.00038 0.00062 0.00100 2.06781 R10 2.06692 0.00024 0.00042 0.00078 0.00120 2.06812 R11 2.08671 0.00028 0.00004 0.00038 0.00043 2.08714 R12 2.79190 0.00000 0.00070 0.00290 0.00360 2.79550 R13 2.04395 -0.00088 0.00058 0.00117 0.00175 2.04570 R14 2.04379 -0.00081 0.00052 0.00147 0.00199 2.04578 R15 2.61380 -0.00365 -0.00023 -0.00148 -0.00170 2.61210 R16 5.07995 0.00003 0.06717 0.11213 0.17931 5.25926 R17 2.22570 0.00340 0.00117 0.00196 0.00313 2.22883 A1 1.90400 -0.00086 0.00123 0.00036 0.00157 1.90558 A2 1.89489 -0.00030 0.00136 0.00116 0.00252 1.89741 A3 1.89837 0.00095 -0.00221 -0.00081 -0.00303 1.89533 A4 1.89482 -0.00030 0.00130 0.00111 0.00241 1.89723 A5 1.89814 0.00094 -0.00213 -0.00075 -0.00289 1.89525 A6 1.97274 -0.00048 0.00054 -0.00102 -0.00048 1.97225 A7 1.90409 -0.00081 0.00140 0.00036 0.00176 1.90584 A8 1.89777 -0.00036 0.00105 0.00073 0.00178 1.89954 A9 1.90104 0.00062 -0.00122 -0.00030 -0.00152 1.89952 A10 1.90313 -0.00047 0.00106 0.00062 0.00168 1.90481 A11 1.89286 0.00098 -0.00180 -0.00034 -0.00215 1.89072 A12 1.96426 0.00001 -0.00043 -0.00103 -0.00146 1.96280 A13 1.90362 -0.00080 0.00127 0.00005 0.00131 1.90494 A14 1.90363 -0.00042 0.00120 0.00127 0.00246 1.90610 A15 1.89316 0.00086 -0.00178 -0.00090 -0.00268 1.89047 A16 1.89751 -0.00039 0.00099 0.00060 0.00158 1.89910 A17 1.90115 0.00064 -0.00115 -0.00038 -0.00153 1.89962 A18 1.96405 0.00006 -0.00046 -0.00063 -0.00109 1.96296 A19 2.09095 -0.00064 0.00397 -0.00067 0.00248 2.09343 A20 2.09624 0.00017 -0.00036 -0.00126 -0.00307 2.09317 A21 1.49030 0.00168 0.00196 0.01315 0.01510 1.50540 A22 2.09543 0.00048 -0.00148 0.00332 0.00046 2.09589 A23 1.49135 0.00167 0.00219 0.01380 0.01599 1.50734 A24 1.76218 -0.00348 -0.03150 -0.06555 -0.09699 1.66519 A25 1.98248 -0.00042 0.00019 -0.00434 -0.00420 1.97829 A26 1.98123 -0.00024 -0.00004 -0.00336 -0.00339 1.97784 A27 1.93784 0.00085 0.00801 0.02318 0.03124 1.96907 A28 1.96453 0.00009 -0.00116 -0.00434 -0.00562 1.95891 A29 1.79098 0.00000 -0.00321 -0.00356 -0.00687 1.78411 A30 1.78669 -0.00017 -0.00400 -0.00616 -0.01025 1.77644 A31 3.13774 -0.00222 0.00741 -0.03539 -0.02798 3.10976 A32 3.16814 -0.00198 0.01146 -0.05253 -0.04107 3.12707 D1 -3.03155 -0.00031 -0.00007 -0.00958 -0.00968 -3.04123 D2 0.97780 0.00018 0.00146 0.00391 0.00539 0.98319 D3 -1.02379 -0.00001 0.00128 -0.00146 -0.00019 -1.02397 D4 -0.95988 -0.00025 -0.00111 -0.01004 -0.01117 -0.97104 D5 3.04948 0.00024 0.00043 0.00345 0.00390 3.05338 D6 1.04789 0.00005 0.00024 -0.00192 -0.00167 1.04622 D7 1.14575 -0.00028 -0.00059 -0.00983 -0.01044 1.13531 D8 -1.12808 0.00021 0.00094 0.00366 0.00463 -1.12345 D9 -3.12967 0.00002 0.00076 -0.00170 -0.00095 -3.13062 D10 0.91717 0.00054 -0.00068 0.01548 0.01477 0.93195 D11 -3.08387 -0.00011 -0.00165 0.00261 0.00097 -3.08290 D12 -1.17605 -0.00027 -0.00840 -0.00797 -0.01635 -1.19240 D13 2.98745 0.00048 -0.00073 0.01555 0.01480 3.00225 D14 -1.01359 -0.00017 -0.00169 0.00268 0.00099 -1.01260 D15 0.89423 -0.00033 -0.00845 -0.00790 -0.01633 0.87790 D16 -1.18870 0.00056 -0.00089 0.01543 0.01452 -1.17418 D17 1.09344 -0.00009 -0.00186 0.00256 0.00071 1.09415 D18 3.00127 -0.00025 -0.00861 -0.00802 -0.01661 2.98465 D19 -2.98661 -0.00047 0.00250 -0.00672 -0.00422 -2.99083 D20 1.01380 0.00028 0.00335 0.00664 0.00999 1.02379 D21 -0.89672 0.00033 0.00960 0.01556 0.02513 -0.87159 D22 -0.91666 -0.00057 0.00234 -0.00739 -0.00504 -0.92169 D23 3.08376 0.00018 0.00319 0.00597 0.00917 3.09293 D24 1.17323 0.00023 0.00944 0.01489 0.02431 1.19755 D25 1.18884 -0.00057 0.00250 -0.00730 -0.00479 1.18405 D26 -1.09393 0.00017 0.00335 0.00606 0.00942 -1.08451 D27 -3.00445 0.00022 0.00960 0.01498 0.02456 -2.97989 D28 1.03967 -0.00049 -0.00157 -0.01061 -0.01241 1.02726 D29 -3.11958 -0.00056 0.00078 -0.00624 -0.00569 -3.12527 D30 -1.08027 -0.00052 -0.00316 -0.01445 -0.01777 -1.09805 D31 -1.06240 0.00064 -0.00499 -0.00615 -0.01099 -1.07338 D32 1.06154 0.00057 -0.00264 -0.00178 -0.00427 1.05727 D33 3.10085 0.00061 -0.00658 -0.01000 -0.01635 3.08449 D34 3.13055 -0.00008 -0.00272 -0.01074 -0.01345 3.11710 D35 -1.02870 -0.00015 -0.00037 -0.00637 -0.00673 -1.03543 D36 1.01061 -0.00011 -0.00430 -0.01459 -0.01882 0.99179 Item Value Threshold Converged? Maximum Force 0.003652 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.242334 0.001800 NO RMS Displacement 0.058135 0.001200 NO Predicted change in Energy=-3.189397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024027 0.213181 1.489051 2 1 0 1.117849 0.219723 1.447590 3 1 0 -0.343036 1.244031 1.462643 4 1 0 -0.291808 -0.251028 2.440347 5 6 0 -1.962666 -0.455796 0.177797 6 1 0 -2.289020 0.587855 0.223271 7 1 0 -2.241549 -0.878042 -0.792414 8 1 0 -2.469285 -1.023042 0.978662 9 6 0 0.041487 -1.875568 0.166370 10 1 0 -0.262089 -2.269081 -0.808488 11 1 0 1.134227 -1.838677 0.214064 12 1 0 -0.327124 -2.548567 0.960753 13 6 0 0.333990 0.658461 -2.093817 14 1 0 1.344931 0.481831 -1.749306 15 1 0 -0.200738 1.542178 -1.769635 16 6 0 -0.288716 -0.268233 -2.908755 17 7 0 -0.854736 -1.053666 -3.582409 18 7 0 -0.489130 -0.501037 0.298580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094627 0.000000 3 H 1.094570 1.784269 0.000000 4 H 1.104630 1.787262 1.787101 0.000000 5 C 2.472623 3.399746 2.676461 2.820076 0.000000 6 H 2.663225 3.638851 2.398638 3.099678 1.094433 7 H 3.395392 4.184288 3.632193 3.826928 1.094247 8 H 2.829373 3.825165 3.145599 2.733850 1.104452 9 C 2.472380 2.681478 3.400011 2.814461 2.456117 10 H 3.394432 3.631564 4.184081 3.824702 2.674457 11 H 2.658620 2.399764 3.639278 3.083917 3.391817 12 H 2.833665 3.160441 3.825695 2.732971 2.769062 13 C 3.623712 3.653559 3.667378 4.666630 3.417079 14 H 3.507693 3.215651 3.707667 4.557323 3.941202 15 H 3.526441 3.719959 3.249117 4.576880 3.299816 16 C 4.435117 4.603724 4.625907 5.349131 3.516261 17 N 5.300644 5.550991 5.567207 6.102025 3.965364 18 N 1.480087 2.102879 2.102771 2.165319 1.479170 6 7 8 9 10 6 H 0.000000 7 H 1.784019 0.000000 8 H 1.788323 1.791535 0.000000 9 C 3.391600 2.669565 2.773192 0.000000 10 H 3.651720 2.419403 3.101327 1.094238 0.000000 11 H 4.196041 3.651258 3.772952 1.094402 1.783411 12 H 3.772275 3.086952 2.629905 1.104466 1.792360 13 C 3.500581 3.269235 4.486193 3.408124 3.252366 14 H 4.136170 3.953194 4.924906 3.305467 3.321922 15 H 3.040285 3.313207 4.390876 3.935451 3.931063 16 C 3.813619 2.943523 4.520689 3.485535 2.900901 17 N 4.385768 3.120604 4.838499 3.941076 3.085953 18 N 2.104985 2.098422 2.157780 1.479314 2.098362 11 12 13 14 15 11 H 0.000000 12 H 1.788025 0.000000 13 C 3.493192 4.478002 0.000000 14 H 3.046962 4.395850 1.082538 0.000000 15 H 4.140939 4.919876 1.082581 1.874524 0.000000 16 C 3.773998 4.491602 1.382262 2.139094 2.140776 17 N 4.357226 4.811800 2.561319 3.249085 3.232996 18 N 2.105163 2.158031 2.783078 2.919528 2.921542 16 17 18 16 C 0.000000 17 N 1.179446 0.000000 18 N 3.222012 3.937149 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8392443 1.3649623 1.2888036 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 290.4889103896 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897417914 A.U. after 18 cycles Convg = 0.7004D-08 -V/T = 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001541865 -0.002083743 -0.002842579 2 1 -0.000179996 0.000662741 0.000854674 3 1 0.000692670 0.000092068 0.000805797 4 1 -0.000051454 -0.000037420 0.000215337 5 6 0.002534469 -0.000281119 0.000259298 6 1 -0.000697957 -0.000369722 -0.000278248 7 1 -0.000870733 0.000381955 0.000356232 8 1 -0.000488930 0.000031919 -0.000026325 9 6 -0.001123250 0.002296235 0.000208147 10 1 0.000598068 -0.000714725 0.000384920 11 1 -0.000096779 -0.000755199 -0.000284606 12 1 0.000232766 -0.000465131 -0.000057620 13 6 -0.001148782 -0.004714039 -0.000023871 14 1 -0.000864753 0.002047952 -0.000482799 15 1 0.001930591 -0.000290626 -0.000677094 16 6 -0.001372874 0.003503874 0.001920537 17 7 0.001339287 -0.000699150 0.000492073 18 7 0.001109522 0.001394128 -0.000823872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004714039 RMS 0.001301547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003285234 RMS 0.000870219 Search for a local minimum. Step number 10 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.99D-04 DEPred=-3.19D-04 R= 9.37D-01 SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.9408D+00 6.7998D-01 Trust test= 9.37D-01 RLast= 2.27D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00230 0.00230 0.00232 0.00627 Eigenvalues --- 0.03332 0.04672 0.05359 0.05418 0.05437 Eigenvalues --- 0.05846 0.05849 0.05871 0.06510 0.07542 Eigenvalues --- 0.07948 0.08166 0.09991 0.10336 0.13879 Eigenvalues --- 0.14986 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16017 0.16033 0.16075 0.16446 Eigenvalues --- 0.19925 0.21452 0.28519 0.28633 0.30669 Eigenvalues --- 0.37226 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37241 0.37277 0.37768 Eigenvalues --- 0.41474 0.54227 1.30168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.45377899D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95052 0.04948 Iteration 1 RMS(Cart)= 0.04576285 RMS(Int)= 0.00119457 Iteration 2 RMS(Cart)= 0.00171010 RMS(Int)= 0.00011055 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00011055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06854 -0.00021 -0.00003 0.00036 0.00033 2.06887 R2 2.06844 -0.00017 -0.00003 0.00050 0.00047 2.06891 R3 2.08745 0.00021 0.00000 0.00032 0.00033 2.08778 R4 2.79696 -0.00181 -0.00025 0.00148 0.00123 2.79819 R5 2.06818 -0.00015 -0.00006 0.00081 0.00074 2.06892 R6 2.06783 -0.00025 -0.00005 0.00040 0.00035 2.06818 R7 2.08711 0.00019 -0.00003 0.00068 0.00065 2.08777 R8 2.79523 -0.00052 -0.00017 0.00285 0.00268 2.79791 R9 2.06781 -0.00025 -0.00005 0.00044 0.00039 2.06820 R10 2.06812 -0.00014 -0.00006 0.00080 0.00074 2.06886 R11 2.08714 0.00017 -0.00002 0.00055 0.00053 2.08767 R12 2.79550 -0.00050 -0.00018 0.00309 0.00291 2.79840 R13 2.04570 -0.00129 -0.00009 0.00038 0.00030 2.04600 R14 2.04578 -0.00140 -0.00010 0.00028 0.00018 2.04596 R15 2.61210 -0.00328 0.00008 -0.00528 -0.00520 2.60690 R16 5.25926 -0.00115 -0.00887 0.10598 0.09711 5.35637 R17 2.22883 -0.00046 -0.00015 0.00251 0.00235 2.23118 A1 1.90558 -0.00115 -0.00008 -0.00212 -0.00220 1.90337 A2 1.89741 -0.00056 -0.00012 0.00007 -0.00006 1.89736 A3 1.89533 0.00135 0.00015 0.00286 0.00300 1.89834 A4 1.89723 -0.00055 -0.00012 -0.00009 -0.00021 1.89702 A5 1.89525 0.00131 0.00014 0.00265 0.00279 1.89804 A6 1.97225 -0.00044 0.00002 -0.00339 -0.00337 1.96888 A7 1.90584 -0.00097 -0.00009 -0.00211 -0.00220 1.90365 A8 1.89954 -0.00062 -0.00009 -0.00060 -0.00069 1.89885 A9 1.89952 0.00085 0.00008 0.00135 0.00142 1.90094 A10 1.90481 -0.00072 -0.00008 -0.00034 -0.00042 1.90438 A11 1.89072 0.00115 0.00011 0.00241 0.00252 1.89323 A12 1.96280 0.00027 0.00007 -0.00076 -0.00069 1.96211 A13 1.90494 -0.00095 -0.00007 -0.00214 -0.00221 1.90273 A14 1.90610 -0.00075 -0.00012 -0.00022 -0.00034 1.90576 A15 1.89047 0.00115 0.00013 0.00222 0.00235 1.89283 A16 1.89910 -0.00063 -0.00008 -0.00079 -0.00087 1.89822 A17 1.89962 0.00083 0.00008 0.00112 0.00119 1.90081 A18 1.96296 0.00032 0.00005 -0.00026 -0.00020 1.96276 A19 2.09343 -0.00072 -0.00012 -0.00706 -0.00778 2.08565 A20 2.09317 0.00061 0.00015 0.00461 0.00502 2.09819 A21 1.50540 0.00203 -0.00075 0.02614 0.02544 1.53084 A22 2.09589 0.00018 -0.00002 0.00158 0.00181 2.09770 A23 1.50734 0.00203 -0.00079 0.02652 0.02577 1.53311 A24 1.66519 -0.00225 0.00480 -0.07524 -0.07045 1.59474 A25 1.97829 -0.00037 0.00021 -0.00805 -0.00800 1.97029 A26 1.97784 -0.00026 0.00017 -0.00668 -0.00665 1.97119 A27 1.96907 0.00077 -0.00155 0.03126 0.02976 1.99884 A28 1.95891 0.00013 0.00028 -0.00738 -0.00719 1.95173 A29 1.78411 -0.00006 0.00034 -0.00216 -0.00183 1.78228 A30 1.77644 -0.00013 0.00051 -0.00445 -0.00395 1.77249 A31 3.10976 0.00081 0.00138 0.01311 0.01450 3.12426 A32 3.12707 0.00329 0.00203 0.03548 0.03751 3.16458 D1 -3.04123 -0.00027 0.00048 -0.01721 -0.01671 -3.05794 D2 0.98319 0.00011 -0.00027 0.00673 0.00644 0.98963 D3 -1.02397 -0.00007 0.00001 -0.00415 -0.00415 -1.02812 D4 -0.97104 -0.00013 0.00055 -0.01663 -0.01605 -0.98709 D5 3.05338 0.00024 -0.00019 0.00731 0.00710 3.06048 D6 1.04622 0.00006 0.00008 -0.00357 -0.00349 1.04273 D7 1.13531 -0.00021 0.00052 -0.01709 -0.01655 1.11876 D8 -1.12345 0.00017 -0.00023 0.00685 0.00660 -1.11685 D9 -3.13062 -0.00001 0.00005 -0.00403 -0.00399 -3.13461 D10 0.93195 0.00044 -0.00073 0.01954 0.01878 0.95073 D11 -3.08290 -0.00013 -0.00005 -0.00378 -0.00382 -3.08672 D12 -1.19240 -0.00026 0.00081 -0.01263 -0.01180 -1.20420 D13 3.00225 0.00041 -0.00073 0.01914 0.01838 3.02063 D14 -1.01260 -0.00016 -0.00005 -0.00418 -0.00422 -1.01682 D15 0.87790 -0.00028 0.00081 -0.01302 -0.01220 0.86571 D16 -1.17418 0.00047 -0.00072 0.01986 0.01912 -1.15506 D17 1.09415 -0.00010 -0.00004 -0.00345 -0.00348 1.09067 D18 2.98465 -0.00023 0.00082 -0.01230 -0.01146 2.97320 D19 -2.99083 -0.00046 0.00021 -0.02014 -0.01992 -3.01075 D20 1.02379 0.00017 -0.00049 0.00388 0.00338 1.02718 D21 -0.87159 0.00026 -0.00124 0.01121 0.00995 -0.86164 D22 -0.92169 -0.00048 0.00025 -0.02081 -0.02055 -0.94224 D23 3.09293 0.00015 -0.00045 0.00320 0.00275 3.09568 D24 1.19755 0.00024 -0.00120 0.01054 0.00932 1.20687 D25 1.18405 -0.00050 0.00024 -0.02121 -0.02097 1.16309 D26 -1.08451 0.00013 -0.00047 0.00280 0.00234 -1.08217 D27 -2.97989 0.00021 -0.00122 0.01014 0.00890 -2.97099 D28 1.02726 -0.00063 0.00061 -0.01527 -0.01438 1.01288 D29 -3.12527 -0.00071 0.00028 -0.01009 -0.00948 -3.13475 D30 -1.09805 -0.00064 0.00088 -0.02030 -0.01917 -1.11722 D31 -1.07338 0.00055 0.00054 -0.00222 -0.00198 -1.07536 D32 1.05727 0.00046 0.00021 0.00296 0.00293 1.06020 D33 3.08449 0.00054 0.00081 -0.00726 -0.00676 3.07773 D34 3.11710 0.00017 0.00067 -0.00715 -0.00650 3.11059 D35 -1.03543 0.00009 0.00033 -0.00197 -0.00160 -1.03703 D36 0.99179 0.00017 0.00093 -0.01219 -0.01129 0.98050 Item Value Threshold Converged? Maximum Force 0.003285 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.207768 0.001800 NO RMS Displacement 0.046018 0.001200 NO Predicted change in Energy=-2.314266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014603 0.194199 1.511236 2 1 0 1.109184 0.197295 1.489495 3 1 0 -0.345936 1.227934 1.505792 4 1 0 -0.319952 -0.292547 2.444906 5 6 0 -1.959117 -0.447440 0.175981 6 1 0 -2.289740 0.594762 0.232103 7 1 0 -2.239543 -0.859583 -0.798330 8 1 0 -2.463815 -1.024336 0.971625 9 6 0 0.040290 -1.867735 0.153789 10 1 0 -0.262041 -2.253794 -0.824658 11 1 0 1.133560 -1.838107 0.203345 12 1 0 -0.332898 -2.545191 0.942618 13 6 0 0.346731 0.689279 -2.143311 14 1 0 1.368365 0.536004 -1.819280 15 1 0 -0.179411 1.586104 -1.841537 16 6 0 -0.303454 -0.283906 -2.873535 17 7 0 -0.856147 -1.138216 -3.472463 18 7 0 -0.484063 -0.490200 0.296528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094801 0.000000 3 H 1.094818 1.783216 0.000000 4 H 1.104803 1.787508 1.787309 0.000000 5 C 2.467829 3.399334 2.679110 2.803369 0.000000 6 H 2.665826 3.645778 2.408644 3.092552 1.094826 7 H 3.394956 4.191074 3.640392 3.811160 1.094433 8 H 2.813995 3.811416 3.137430 2.702262 1.104798 9 C 2.468784 2.681603 3.400037 2.803606 2.452623 10 H 3.394938 3.639148 4.190521 3.813121 2.672875 11 H 2.663252 2.407828 3.644981 3.086430 3.391070 12 H 2.819281 3.146412 3.814946 2.707664 2.762767 13 C 3.702854 3.744418 3.753118 4.739218 3.462395 14 H 3.611348 3.336149 3.804432 4.660493 4.002545 15 H 3.635398 3.832106 3.370552 4.682165 3.372392 16 C 4.422212 4.611196 4.633139 5.318474 3.473833 17 N 5.231710 5.501558 5.535522 6.001493 3.873610 18 N 1.480739 2.105767 2.105560 2.163684 1.480589 6 7 8 9 10 6 H 0.000000 7 H 1.783096 0.000000 8 H 1.788483 1.791698 0.000000 9 C 3.391026 2.668434 2.765993 0.000000 10 H 3.652749 2.419717 3.096128 1.094443 0.000000 11 H 4.199840 3.652216 3.767437 1.094794 1.782495 12 H 3.767408 3.083419 2.618138 1.104748 1.792540 13 C 3.550000 3.301024 4.531939 3.450927 3.281939 14 H 4.194444 4.000875 4.990933 3.381530 3.380898 15 H 3.120292 3.363600 4.466181 3.994821 3.973120 16 C 3.789773 2.895914 4.472209 3.433856 2.842546 17 N 4.333844 3.023641 4.727312 3.805982 2.933998 18 N 2.107548 2.101634 2.158813 1.480852 2.101574 11 12 13 14 15 11 H 0.000000 12 H 1.788014 0.000000 13 C 3.537454 4.521798 0.000000 14 H 3.127707 4.473941 1.082694 0.000000 15 H 4.198887 4.984243 1.082677 1.870513 0.000000 16 C 3.734668 4.435911 1.379513 2.139786 2.139473 17 N 4.237965 4.663294 2.559941 3.237975 3.246507 18 N 2.107663 2.159462 2.834467 2.993531 2.995858 16 17 18 16 C 0.000000 17 N 1.180690 0.000000 18 N 3.181898 3.842351 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7896872 1.3920820 1.3062476 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 290.8374128125 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7647 S= 0.5073 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897692191 A.U. after 18 cycles Convg = 0.2192D-08 -V/T = 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7647 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7647, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001115848 -0.001442465 -0.002719322 2 1 -0.000317747 0.000400808 0.000626266 3 1 0.000489548 -0.000149923 0.000609557 4 1 0.000051582 0.000071519 0.000271624 5 6 0.002055039 0.000205831 -0.000077182 6 1 -0.000414972 -0.000468810 -0.000100911 7 1 -0.000465111 0.000222969 0.000500525 8 1 -0.000330875 0.000057231 -0.000125795 9 6 -0.000504134 0.002036836 -0.000039545 10 1 0.000398557 -0.000361483 0.000484042 11 1 -0.000279094 -0.000527462 -0.000110028 12 1 0.000140319 -0.000291968 -0.000127167 13 6 -0.002342354 -0.001955729 0.001915963 14 1 -0.000812520 0.001209808 -0.000834425 15 1 0.001547594 -0.000254301 -0.000716969 16 6 0.000563179 -0.001749986 -0.000791741 17 7 0.000767387 0.002430388 0.001838827 18 7 0.000569450 0.000566736 -0.000603721 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719322 RMS 0.001022846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003048748 RMS 0.000707936 Search for a local minimum. Step number 11 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.74D-04 DEPred=-2.31D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 1.53D-01 DXNew= 2.9408D+00 4.6031D-01 Trust test= 1.19D+00 RLast= 1.53D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00230 0.00231 0.00677 Eigenvalues --- 0.03062 0.04458 0.05369 0.05411 0.05430 Eigenvalues --- 0.05825 0.05830 0.05858 0.06546 0.07447 Eigenvalues --- 0.07757 0.08032 0.09521 0.12532 0.13808 Eigenvalues --- 0.15103 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16017 0.16040 0.16081 0.16506 Eigenvalues --- 0.19661 0.20797 0.28520 0.28681 0.30055 Eigenvalues --- 0.37226 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37242 0.37292 0.37726 Eigenvalues --- 0.41557 0.51710 1.35857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.90695445D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22800 -0.06000 -0.16800 Iteration 1 RMS(Cart)= 0.02716858 RMS(Int)= 0.00040305 Iteration 2 RMS(Cart)= 0.00052828 RMS(Int)= 0.00014711 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014711 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06887 -0.00032 0.00017 -0.00028 -0.00011 2.06877 R2 2.06891 -0.00031 0.00022 -0.00026 -0.00004 2.06887 R3 2.08778 0.00018 0.00006 0.00038 0.00044 2.08822 R4 2.79819 -0.00181 0.00114 -0.00244 -0.00130 2.79689 R5 2.06892 -0.00032 0.00038 -0.00027 0.00011 2.06904 R6 2.06818 -0.00041 0.00024 -0.00062 -0.00038 2.06780 R7 2.08777 0.00003 0.00023 0.00003 0.00026 2.08803 R8 2.79791 -0.00085 0.00117 -0.00104 0.00014 2.79804 R9 2.06820 -0.00041 0.00026 -0.00063 -0.00038 2.06782 R10 2.06886 -0.00030 0.00037 -0.00022 0.00015 2.06901 R11 2.08767 0.00004 0.00019 0.00006 0.00025 2.08792 R12 2.79840 -0.00090 0.00127 -0.00118 0.00009 2.79849 R13 2.04600 -0.00119 0.00036 -0.00099 -0.00062 2.04537 R14 2.04596 -0.00117 0.00038 -0.00102 -0.00065 2.04532 R15 2.60690 -0.00166 -0.00147 -0.00173 -0.00320 2.60370 R16 5.35637 -0.00143 0.05226 -0.02281 0.02946 5.38582 R17 2.23118 -0.00305 0.00106 -0.00093 0.00013 2.23131 A1 1.90337 -0.00077 -0.00024 -0.00192 -0.00216 1.90121 A2 1.89736 -0.00050 0.00041 -0.00128 -0.00087 1.89649 A3 1.89834 0.00088 0.00018 0.00236 0.00253 1.90087 A4 1.89702 -0.00049 0.00036 -0.00120 -0.00084 1.89618 A5 1.89804 0.00089 0.00015 0.00253 0.00268 1.90072 A6 1.96888 -0.00005 -0.00085 -0.00058 -0.00143 1.96746 A7 1.90365 -0.00057 -0.00021 -0.00087 -0.00107 1.90257 A8 1.89885 -0.00047 0.00014 -0.00086 -0.00072 1.89814 A9 1.90094 0.00059 0.00007 0.00133 0.00140 1.90233 A10 1.90438 -0.00052 0.00019 -0.00074 -0.00055 1.90383 A11 1.89323 0.00069 0.00021 0.00149 0.00171 1.89494 A12 1.96211 0.00025 -0.00040 -0.00038 -0.00079 1.96132 A13 1.90273 -0.00057 -0.00028 -0.00091 -0.00119 1.90154 A14 1.90576 -0.00051 0.00034 -0.00090 -0.00057 1.90519 A15 1.89283 0.00067 0.00009 0.00157 0.00166 1.89448 A16 1.89822 -0.00045 0.00007 -0.00062 -0.00055 1.89767 A17 1.90081 0.00059 0.00001 0.00139 0.00140 1.90222 A18 1.96276 0.00023 -0.00023 -0.00055 -0.00078 1.96198 A19 2.08565 -0.00039 -0.00136 -0.00441 -0.00676 2.07889 A20 2.09819 0.00018 0.00063 0.00285 0.00355 2.10175 A21 1.53084 0.00194 0.00834 0.01694 0.02529 1.55613 A22 2.09770 0.00037 0.00049 0.00329 0.00387 2.10157 A23 1.53311 0.00192 0.00856 0.01694 0.02552 1.55864 A24 1.59474 -0.00132 -0.03236 -0.00589 -0.03825 1.55649 A25 1.97029 -0.00024 -0.00253 -0.00407 -0.00675 1.96354 A26 1.97119 -0.00021 -0.00209 -0.00376 -0.00598 1.96521 A27 1.99884 0.00051 0.01203 0.00687 0.01896 2.01780 A28 1.95173 0.00020 -0.00258 -0.00161 -0.00431 1.94742 A29 1.78228 -0.00011 -0.00157 0.00166 0.00007 1.78235 A30 1.77249 -0.00010 -0.00262 0.00227 -0.00036 1.77213 A31 3.12426 -0.00137 -0.00139 -0.00553 -0.00693 3.11733 A32 3.16458 -0.00101 0.00165 -0.00439 -0.00274 3.16185 D1 -3.05794 -0.00010 -0.00544 -0.00547 -0.01088 -3.06882 D2 0.98963 0.00001 0.00237 0.00356 0.00590 0.99553 D3 -1.02812 -0.00006 -0.00098 -0.00145 -0.00244 -1.03056 D4 -0.98709 -0.00001 -0.00554 -0.00498 -0.01048 -0.99757 D5 3.06048 0.00010 0.00227 0.00406 0.00631 3.06678 D6 1.04273 0.00003 -0.00108 -0.00095 -0.00203 1.04069 D7 1.11876 -0.00005 -0.00553 -0.00512 -0.01061 1.10815 D8 -1.11685 0.00006 0.00228 0.00392 0.00617 -1.11068 D9 -3.13461 -0.00001 -0.00107 -0.00109 -0.00217 -3.13677 D10 0.95073 0.00023 0.00676 0.00585 0.01258 0.96331 D11 -3.08672 -0.00009 -0.00071 -0.00418 -0.00488 -3.09160 D12 -1.20420 -0.00019 -0.00544 -0.00136 -0.00678 -1.21098 D13 3.02063 0.00028 0.00668 0.00642 0.01307 3.03370 D14 -1.01682 -0.00004 -0.00079 -0.00361 -0.00439 -1.02121 D15 0.86571 -0.00014 -0.00552 -0.00079 -0.00629 0.85941 D16 -1.15506 0.00026 0.00680 0.00627 0.01304 -1.14202 D17 1.09067 -0.00007 -0.00067 -0.00376 -0.00443 1.08625 D18 2.97320 -0.00017 -0.00540 -0.00095 -0.00633 2.96687 D19 -3.01075 -0.00028 -0.00525 -0.00529 -0.01053 -3.02127 D20 1.02718 0.00006 0.00245 0.00490 0.00736 1.03454 D21 -0.86164 0.00016 0.00649 0.00248 0.00895 -0.85269 D22 -0.94224 -0.00025 -0.00553 -0.00469 -0.01021 -0.95245 D23 3.09568 0.00009 0.00217 0.00550 0.00768 3.10336 D24 1.20687 0.00020 0.00621 0.00308 0.00926 1.21613 D25 1.16309 -0.00025 -0.00558 -0.00488 -0.01045 1.15264 D26 -1.08217 0.00009 0.00212 0.00532 0.00744 -1.07473 D27 -2.97099 0.00019 0.00616 0.00289 0.00903 -2.96196 D28 1.01288 -0.00029 -0.00536 -0.00524 -0.01027 1.00261 D29 -3.13475 -0.00038 -0.00312 -0.00538 -0.00810 3.14034 D30 -1.11722 -0.00024 -0.00736 -0.00580 -0.01283 -1.13004 D31 -1.07536 0.00036 -0.00230 0.00144 -0.00123 -1.07659 D32 1.06020 0.00027 -0.00005 0.00131 0.00094 1.06114 D33 3.07773 0.00041 -0.00429 0.00089 -0.00379 3.07395 D34 3.11059 -0.00005 -0.00374 -0.00212 -0.00587 3.10472 D35 -1.03703 -0.00015 -0.00150 -0.00225 -0.00370 -1.04073 D36 0.98050 0.00000 -0.00574 -0.00268 -0.00843 0.97207 Item Value Threshold Converged? Maximum Force 0.003049 0.000450 NO RMS Force 0.000708 0.000300 NO Maximum Displacement 0.138743 0.001800 NO RMS Displacement 0.027209 0.001200 NO Predicted change in Energy=-1.051886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007690 0.182613 1.520292 2 1 0 1.102407 0.184629 1.512741 3 1 0 -0.349363 1.217519 1.528154 4 1 0 -0.338607 -0.317563 2.442794 5 6 0 -1.954545 -0.443093 0.171787 6 1 0 -2.288875 0.597669 0.233550 7 1 0 -2.236275 -0.850648 -0.803851 8 1 0 -2.456946 -1.025308 0.965200 9 6 0 0.041517 -1.862041 0.146857 10 1 0 -0.255556 -2.245179 -0.834121 11 1 0 1.134683 -1.837648 0.202891 12 1 0 -0.338882 -2.540525 0.931536 13 6 0 0.352836 0.700742 -2.163803 14 1 0 1.383218 0.568752 -1.859826 15 1 0 -0.165821 1.609243 -1.886187 16 6 0 -0.306680 -0.298169 -2.846152 17 7 0 -0.874909 -1.173168 -3.399043 18 7 0 -0.479277 -0.483303 0.291484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094745 0.000000 3 H 1.094797 1.781779 0.000000 4 H 1.105037 1.787097 1.786941 0.000000 5 C 2.461775 3.396637 2.678427 2.790069 0.000000 6 H 2.664993 3.647976 2.412866 3.085766 1.094887 7 H 3.391850 4.193471 3.643624 3.798161 1.094232 8 H 2.800291 3.799045 3.128753 2.677974 1.104938 9 C 2.463346 2.679548 3.397713 2.793068 2.449142 10 H 3.392157 3.640850 4.192782 3.802732 2.673187 11 H 2.662163 2.409637 3.645924 3.081948 3.389554 12 H 2.807530 3.137129 3.805123 2.688022 2.754416 13 C 3.736326 3.787507 3.793506 4.768204 3.476685 14 H 3.669656 3.405967 3.860200 4.718344 4.036328 15 H 3.697225 3.897517 3.441636 4.741572 3.412751 16 C 4.404068 4.606362 4.629653 5.289078 3.441572 17 N 5.178511 5.466170 5.501714 5.928468 3.801243 18 N 1.480050 2.106971 2.106899 2.162265 1.480661 6 7 8 9 10 6 H 0.000000 7 H 1.782299 0.000000 8 H 1.788188 1.791297 0.000000 9 C 3.389456 2.667415 2.759007 0.000000 10 H 3.654599 2.422578 3.093825 1.094242 0.000000 11 H 4.201483 3.653910 3.760426 1.094872 1.781640 12 H 3.760042 3.076906 2.604459 1.104882 1.792126 13 C 3.568832 3.310555 4.545853 3.464668 3.288867 14 H 4.226976 4.028711 5.026794 3.425740 3.414068 15 H 3.166058 3.392535 4.507829 4.028159 3.996432 16 C 3.770436 2.863489 4.436077 3.394855 2.800310 17 N 4.281460 2.948281 4.644494 3.726633 2.848093 18 N 2.108673 2.102795 2.158434 1.480899 2.102676 11 12 13 14 15 11 H 0.000000 12 H 1.787835 0.000000 13 C 3.557520 4.534910 0.000000 14 H 3.179203 4.519395 1.082364 0.000000 15 H 4.235164 5.018972 1.082335 1.866237 0.000000 16 C 3.707315 4.393191 1.377819 2.140128 2.139999 17 N 4.177789 4.572844 2.558264 3.240774 3.245512 18 N 2.108783 2.159060 2.850054 3.033784 3.036323 16 17 18 16 C 0.000000 17 N 1.180761 0.000000 18 N 3.147829 3.775239 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7707239 1.4147515 1.3229100 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 291.4478183493 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7647 S= 0.5073 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897838616 A.U. after 17 cycles Convg = 0.2203D-08 -V/T = 2.0092 = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7646, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435015 -0.000549024 -0.001947453 2 1 -0.000265182 0.000220862 0.000434248 3 1 0.000282100 -0.000178287 0.000424639 4 1 0.000049008 0.000076793 0.000198160 5 6 0.001238866 0.000403844 -0.000441583 6 1 -0.000234087 -0.000425933 -0.000017218 7 1 -0.000275027 0.000098497 0.000397287 8 1 -0.000221699 0.000038059 -0.000127392 9 6 -0.000067158 0.001301892 -0.000321304 10 1 0.000211399 -0.000244736 0.000421433 11 1 -0.000303650 -0.000337475 -0.000020317 12 1 0.000119929 -0.000195146 -0.000117301 13 6 -0.001098899 -0.000821250 0.002215479 14 1 -0.000546618 0.000566390 -0.000733635 15 1 0.000792195 -0.000269203 -0.000652238 16 6 -0.000630021 -0.002242972 -0.001218510 17 7 0.001170503 0.002448708 0.001622796 18 7 0.000213355 0.000108982 -0.000117093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002448708 RMS 0.000814046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003138378 RMS 0.000524339 Search for a local minimum. Step number 12 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.46D-04 DEPred=-1.05D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 8.14D-02 DXNew= 2.9408D+00 2.4424D-01 Trust test= 1.39D+00 RLast= 8.14D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00233 0.00978 Eigenvalues --- 0.02377 0.04323 0.05368 0.05410 0.05425 Eigenvalues --- 0.05803 0.05816 0.05851 0.06138 0.06974 Eigenvalues --- 0.07593 0.08030 0.09147 0.12604 0.13801 Eigenvalues --- 0.15192 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16038 0.16054 0.16393 Eigenvalues --- 0.17363 0.20788 0.28445 0.28520 0.28781 Eigenvalues --- 0.37165 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37231 0.37233 0.37238 0.37249 0.37413 Eigenvalues --- 0.40048 0.51510 1.34304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-4.97650517D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.56898 -1.95687 -0.00315 0.39104 Iteration 1 RMS(Cart)= 0.01547856 RMS(Int)= 0.00020671 Iteration 2 RMS(Cart)= 0.00018738 RMS(Int)= 0.00008434 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06877 -0.00026 -0.00052 0.00007 -0.00045 2.06832 R2 2.06887 -0.00026 -0.00051 0.00007 -0.00044 2.06842 R3 2.08822 0.00012 0.00059 0.00004 0.00063 2.08885 R4 2.79689 -0.00105 -0.00452 0.00253 -0.00200 2.79489 R5 2.06904 -0.00033 -0.00060 -0.00015 -0.00075 2.06829 R6 2.06780 -0.00032 -0.00109 0.00008 -0.00102 2.06678 R7 2.08803 -0.00001 -0.00004 0.00005 0.00001 2.08804 R8 2.79804 -0.00049 -0.00213 0.00198 -0.00015 2.79789 R9 2.06782 -0.00035 -0.00114 -0.00005 -0.00119 2.06663 R10 2.06901 -0.00032 -0.00052 -0.00016 -0.00068 2.06832 R11 2.08792 0.00000 0.00003 0.00004 0.00007 2.08799 R12 2.79849 -0.00050 -0.00240 0.00227 -0.00013 2.79837 R13 2.04537 -0.00079 -0.00178 0.00010 -0.00168 2.04369 R14 2.04532 -0.00078 -0.00186 0.00018 -0.00168 2.04364 R15 2.60370 -0.00061 -0.00234 0.00018 -0.00216 2.60154 R16 5.38582 -0.00129 -0.06157 -0.00834 -0.06991 5.31591 R17 2.23131 -0.00314 -0.00193 0.00012 -0.00181 2.22951 A1 1.90121 -0.00047 -0.00315 0.00015 -0.00302 1.89819 A2 1.89649 -0.00036 -0.00233 -0.00026 -0.00258 1.89390 A3 1.90087 0.00057 0.00400 0.00101 0.00500 1.90587 A4 1.89618 -0.00036 -0.00219 -0.00053 -0.00271 1.89347 A5 1.90072 0.00057 0.00426 0.00066 0.00491 1.90563 A6 1.96746 0.00002 -0.00074 -0.00101 -0.00175 1.96571 A7 1.90257 -0.00032 -0.00152 0.00010 -0.00143 1.90114 A8 1.89814 -0.00032 -0.00155 -0.00019 -0.00174 1.89640 A9 1.90233 0.00038 0.00224 0.00051 0.00274 1.90507 A10 1.90383 -0.00036 -0.00136 -0.00062 -0.00198 1.90185 A11 1.89494 0.00042 0.00254 0.00081 0.00334 1.89828 A12 1.96132 0.00019 -0.00039 -0.00058 -0.00098 1.96034 A13 1.90154 -0.00033 -0.00152 0.00015 -0.00138 1.90016 A14 1.90519 -0.00037 -0.00172 -0.00055 -0.00227 1.90292 A15 1.89448 0.00045 0.00273 0.00127 0.00400 1.89849 A16 1.89767 -0.00031 -0.00114 -0.00067 -0.00181 1.89587 A17 1.90222 0.00037 0.00234 0.00016 0.00249 1.90471 A18 1.96198 0.00018 -0.00072 -0.00035 -0.00107 1.96090 A19 2.07889 -0.00011 -0.00855 0.00262 -0.00649 2.07240 A20 2.10175 0.00008 0.00483 -0.00043 0.00416 2.10590 A21 1.55613 0.00142 0.02392 0.00685 0.03075 1.58688 A22 2.10157 0.00013 0.00520 -0.00182 0.00309 2.10466 A23 1.55864 0.00138 0.02380 0.00646 0.03024 1.58888 A24 1.55649 -0.00071 0.00524 -0.00522 0.00002 1.55651 A25 1.96354 -0.00002 -0.00585 0.00186 -0.00383 1.95970 A26 1.96521 -0.00010 -0.00548 0.00126 -0.00413 1.96108 A27 2.01780 0.00021 0.00599 0.00002 0.00596 2.02375 A28 1.94742 0.00011 -0.00177 -0.00002 -0.00168 1.94574 A29 1.78235 -0.00018 0.00350 -0.00309 0.00052 1.78286 A30 1.77213 -0.00004 0.00497 -0.00066 0.00438 1.77651 A31 3.11733 -0.00072 -0.00555 -0.00123 -0.00678 3.11055 A32 3.16185 -0.00053 -0.00278 -0.00093 -0.00372 3.15813 D1 -3.06882 0.00000 -0.00680 0.00082 -0.00599 -3.07481 D2 0.99553 -0.00006 0.00466 -0.00177 0.00287 0.99841 D3 -1.03056 -0.00009 -0.00214 -0.00184 -0.00397 -1.03453 D4 -0.99757 0.00010 -0.00585 0.00197 -0.00386 -1.00143 D5 3.06678 0.00004 0.00562 -0.00061 0.00500 3.07178 D6 1.04069 0.00001 -0.00118 -0.00069 -0.00185 1.03884 D7 1.10815 0.00005 -0.00615 0.00111 -0.00504 1.10311 D8 -1.11068 -0.00001 0.00532 -0.00148 0.00382 -1.10686 D9 -3.13677 -0.00004 -0.00148 -0.00155 -0.00302 -3.13980 D10 0.96331 0.00003 0.00668 0.00105 0.00778 0.97110 D11 -3.09160 -0.00002 -0.00655 0.00428 -0.00229 -3.09389 D12 -1.21098 -0.00010 0.00033 0.00203 0.00232 -1.20866 D13 3.03370 0.00010 0.00759 0.00193 0.00957 3.04327 D14 -1.02121 0.00005 -0.00564 0.00515 -0.00050 -1.02171 D15 0.85941 -0.00003 0.00124 0.00290 0.00411 0.86352 D16 -1.14202 0.00005 0.00736 0.00132 0.00873 -1.13329 D17 1.08625 0.00000 -0.00587 0.00455 -0.00134 1.08491 D18 2.96687 -0.00008 0.00101 0.00230 0.00328 2.97014 D19 -3.02127 -0.00011 -0.00714 -0.00934 -0.01650 -3.03778 D20 1.03454 -0.00010 0.00633 -0.01289 -0.00659 1.02795 D21 -0.85269 0.00007 0.00035 -0.00908 -0.00870 -0.86139 D22 -0.95245 -0.00003 -0.00608 -0.00834 -0.01443 -0.96688 D23 3.10336 -0.00003 0.00739 -0.01189 -0.00451 3.09885 D24 1.21613 0.00015 0.00141 -0.00807 -0.00663 1.20950 D25 1.15264 -0.00006 -0.00639 -0.00929 -0.01569 1.13695 D26 -1.07473 -0.00005 0.00708 -0.01284 -0.00578 -1.08051 D27 -2.96196 0.00012 0.00111 -0.00903 -0.00789 -2.96985 D28 1.00261 -0.00007 -0.00568 0.01780 0.01227 1.01487 D29 3.14034 -0.00009 -0.00681 0.01795 0.01121 -3.13164 D30 -1.13004 -0.00004 -0.00574 0.01669 0.01105 -1.11900 D31 -1.07659 0.00011 0.00313 0.01548 0.01857 -1.05802 D32 1.06114 0.00008 0.00201 0.01563 0.01752 1.07866 D33 3.07395 0.00014 0.00308 0.01437 0.01735 3.09130 D34 3.10472 -0.00001 -0.00143 0.01733 0.01593 3.12065 D35 -1.04073 -0.00003 -0.00256 0.01748 0.01487 -1.02586 D36 0.97207 0.00002 -0.00149 0.01623 0.01471 0.98678 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.063760 0.001800 NO RMS Displacement 0.015479 0.001200 NO Predicted change in Energy=-6.275960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003276 0.182231 1.515165 2 1 0 1.097757 0.186898 1.520989 3 1 0 -0.353203 1.217025 1.528887 4 1 0 -0.350433 -0.322547 2.432737 5 6 0 -1.948790 -0.443644 0.159478 6 1 0 -2.288548 0.595159 0.217476 7 1 0 -2.231431 -0.855545 -0.813464 8 1 0 -2.450064 -1.024389 0.954689 9 6 0 0.048177 -1.858830 0.144468 10 1 0 -0.250908 -2.252986 -0.830818 11 1 0 1.141186 -1.835604 0.196851 12 1 0 -0.328827 -2.531425 0.935875 13 6 0 0.349852 0.689798 -2.140582 14 1 0 1.388895 0.563505 -1.868493 15 1 0 -0.145835 1.616208 -1.884492 16 6 0 -0.322142 -0.298744 -2.823549 17 7 0 -0.908649 -1.162778 -3.372540 18 7 0 -0.473699 -0.479809 0.281626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094507 0.000000 3 H 1.094562 1.779470 0.000000 4 H 1.105372 1.785518 1.785283 0.000000 5 C 2.457675 3.395989 2.679366 2.781567 0.000000 6 H 2.665889 3.651423 2.419106 3.083157 1.094492 7 H 3.390193 4.197601 3.648273 3.789467 1.093693 8 H 2.790868 3.791431 3.122573 2.661890 1.104944 9 C 2.459015 2.679819 3.396853 2.784821 2.447622 10 H 3.390948 3.647317 4.197577 3.793058 2.671555 11 H 2.665418 2.417797 3.650488 3.084389 3.389233 12 H 2.794602 3.125185 3.795147 2.668371 2.754252 13 C 3.707051 3.770857 3.773229 4.736083 3.443649 14 H 3.676201 3.422745 3.873524 4.723445 4.033256 15 H 3.692722 3.897018 3.442892 4.736993 3.416351 16 C 4.377405 4.596408 4.608928 5.256416 3.400798 17 N 5.150759 5.458380 5.476858 5.892269 3.751560 18 N 1.478993 2.109500 2.109366 2.160371 1.480581 6 7 8 9 10 6 H 0.000000 7 H 1.780630 0.000000 8 H 1.786758 1.789602 0.000000 9 C 3.389348 2.668488 2.755714 0.000000 10 H 3.655521 2.423967 3.087681 1.093615 0.000000 11 H 4.203821 3.654558 3.758918 1.094510 1.779954 12 H 3.759273 3.080368 2.602146 1.104917 1.790197 13 C 3.539852 3.288213 4.512058 3.436272 3.276640 14 H 4.227985 4.029087 5.022885 3.423046 3.420284 15 H 3.170495 3.406813 4.510341 4.028674 4.011476 16 C 3.730101 2.827694 4.396555 3.373444 2.791973 17 N 4.228792 2.897070 4.595653 3.710708 2.842803 18 N 2.110296 2.104762 2.157684 1.480833 2.105071 11 12 13 14 15 11 H 0.000000 12 H 1.786410 0.000000 13 C 3.530928 4.505715 0.000000 14 H 3.175331 4.515932 1.081476 0.000000 15 H 4.231243 5.019046 1.081445 1.861138 0.000000 16 C 3.691352 4.372434 1.376676 2.140853 2.140083 17 N 4.170740 4.557612 2.556088 3.243596 3.243291 18 N 2.110265 2.158277 2.813060 3.029979 3.031972 16 17 18 16 C 0.000000 17 N 1.179803 0.000000 18 N 3.114140 3.742801 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7846540 1.4342515 1.3413404 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 292.3325637469 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7646 S= 0.5073 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458568. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897972932 A.U. after 15 cycles Convg = 0.3188D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7643 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7643, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043223 0.000091501 -0.000432033 2 1 -0.000088411 -0.000059428 -0.000062531 3 1 -0.000044302 -0.000106385 -0.000069014 4 1 0.000020264 0.000012718 0.000015375 5 6 0.000249806 0.000189185 -0.000278734 6 1 0.000062315 -0.000085740 0.000036006 7 1 0.000086906 0.000006703 0.000010874 8 1 -0.000048479 -0.000008903 -0.000026142 9 6 0.000171646 0.000390368 -0.000074850 10 1 -0.000047857 0.000142317 -0.000017683 11 1 -0.000077583 0.000012256 0.000054381 12 1 -0.000011005 -0.000065650 -0.000049493 13 6 0.000246561 0.000569754 0.000903631 14 1 -0.000102040 -0.000252823 -0.000147945 15 1 -0.000157302 -0.000131992 -0.000077541 16 6 -0.000713734 -0.001229752 -0.000466971 17 7 0.000492773 0.000779315 0.000602038 18 7 -0.000082782 -0.000253444 0.000080631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229752 RMS 0.000320095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001173719 RMS 0.000234658 Search for a local minimum. Step number 13 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.34D-04 DEPred=-6.28D-05 R= 2.14D+00 SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.9408D+00 3.0878D-01 Trust test= 2.14D+00 RLast= 1.03D-01 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00229 0.00231 0.00233 0.00807 Eigenvalues --- 0.02142 0.04269 0.05106 0.05361 0.05408 Eigenvalues --- 0.05439 0.05759 0.05784 0.05820 0.06955 Eigenvalues --- 0.07874 0.08030 0.08778 0.12343 0.13780 Eigenvalues --- 0.15132 0.15943 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16016 0.16036 0.16092 0.16303 Eigenvalues --- 0.18863 0.21560 0.27844 0.28524 0.28807 Eigenvalues --- 0.36898 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37233 0.37236 0.37257 0.37365 Eigenvalues --- 0.39597 0.52801 1.27656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.10097635D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80573 0.93670 -0.96895 0.01353 0.21300 Iteration 1 RMS(Cart)= 0.00787573 RMS(Int)= 0.00007610 Iteration 2 RMS(Cart)= 0.00002184 RMS(Int)= 0.00007365 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06832 -0.00009 -0.00019 0.00012 -0.00007 2.06825 R2 2.06842 -0.00009 -0.00019 0.00012 -0.00008 2.06834 R3 2.08885 0.00000 0.00014 0.00005 0.00019 2.08904 R4 2.79489 -0.00051 -0.00195 0.00096 -0.00099 2.79391 R5 2.06829 -0.00009 -0.00021 0.00007 -0.00014 2.06815 R6 2.06678 -0.00004 -0.00036 0.00021 -0.00015 2.06663 R7 2.08804 0.00001 -0.00006 0.00016 0.00010 2.08814 R8 2.79789 -0.00033 -0.00119 0.00083 -0.00036 2.79753 R9 2.06663 -0.00002 -0.00035 0.00020 -0.00015 2.06648 R10 2.06832 -0.00008 -0.00018 0.00008 -0.00010 2.06823 R11 2.08799 0.00001 -0.00004 0.00016 0.00012 2.08811 R12 2.79837 -0.00042 -0.00134 0.00073 -0.00060 2.79776 R13 2.04369 -0.00010 -0.00058 0.00021 -0.00036 2.04333 R14 2.04364 -0.00006 -0.00062 0.00033 -0.00029 2.04334 R15 2.60154 0.00036 -0.00042 0.00037 -0.00004 2.60150 R16 5.31591 -0.00088 -0.02474 -0.00803 -0.03277 5.28314 R17 2.22951 -0.00110 -0.00075 0.00036 -0.00039 2.22911 A1 1.89819 0.00011 -0.00085 0.00065 -0.00022 1.89797 A2 1.89390 0.00002 -0.00067 0.00047 -0.00020 1.89371 A3 1.90587 -0.00011 0.00088 -0.00034 0.00053 1.90640 A4 1.89347 0.00003 -0.00057 0.00043 -0.00014 1.89333 A5 1.90563 -0.00012 0.00102 -0.00052 0.00050 1.90612 A6 1.96571 0.00008 0.00015 -0.00063 -0.00048 1.96523 A7 1.90114 0.00007 -0.00040 0.00021 -0.00019 1.90095 A8 1.89640 -0.00001 -0.00042 0.00031 -0.00010 1.89629 A9 1.90507 -0.00006 0.00051 -0.00047 0.00004 1.90511 A10 1.90185 0.00001 -0.00029 0.00033 0.00004 1.90189 A11 1.89828 -0.00012 0.00050 -0.00018 0.00032 1.89860 A12 1.96034 0.00011 0.00007 -0.00018 -0.00011 1.96024 A13 1.90016 0.00010 -0.00039 0.00034 -0.00006 1.90010 A14 1.90292 0.00004 -0.00043 0.00029 -0.00014 1.90278 A15 1.89849 -0.00025 0.00049 -0.00075 -0.00026 1.89822 A16 1.89587 -0.00003 -0.00020 0.00023 0.00004 1.89590 A17 1.90471 0.00000 0.00061 -0.00019 0.00042 1.90513 A18 1.96090 0.00014 -0.00009 0.00010 0.00001 1.96091 A19 2.07240 0.00018 -0.00252 0.00228 -0.00051 2.07189 A20 2.10590 -0.00011 0.00135 -0.00103 -0.00008 2.10582 A21 1.58688 -0.00001 0.00383 0.00422 0.00803 1.59492 A22 2.10466 -0.00004 0.00177 -0.00125 0.00009 2.10475 A23 1.58888 -0.00006 0.00383 0.00383 0.00765 1.59653 A24 1.55651 -0.00117 0.00822 -0.00782 0.00038 1.55689 A25 1.95970 0.00010 -0.00156 0.00153 0.00006 1.95977 A26 1.96108 0.00004 -0.00141 0.00121 -0.00014 1.96094 A27 2.02375 0.00001 -0.00047 0.00064 0.00014 2.02389 A28 1.94574 0.00006 -0.00005 0.00025 0.00026 1.94600 A29 1.78286 -0.00017 0.00183 -0.00283 -0.00095 1.78191 A30 1.77651 -0.00008 0.00196 -0.00137 0.00063 1.77714 A31 3.11055 -0.00024 -0.00115 -0.00209 -0.00324 3.10731 A32 3.15813 0.00003 -0.00106 0.00128 0.00022 3.15835 D1 -3.07481 0.00012 -0.00107 0.00168 0.00061 -3.07420 D2 0.99841 -0.00008 0.00122 -0.00089 0.00032 0.99873 D3 -1.03453 -0.00002 -0.00006 -0.00044 -0.00050 -1.03503 D4 -1.00143 0.00011 -0.00101 0.00196 0.00095 -1.00048 D5 3.07178 -0.00009 0.00127 -0.00061 0.00066 3.07245 D6 1.03884 -0.00003 0.00000 -0.00016 -0.00016 1.03869 D7 1.10311 0.00012 -0.00093 0.00174 0.00081 1.10392 D8 -1.10686 -0.00008 0.00136 -0.00083 0.00052 -1.10633 D9 -3.13980 -0.00002 0.00008 -0.00039 -0.00030 -3.14009 D10 0.97110 -0.00008 0.00043 -0.00345 -0.00299 0.96811 D11 -3.09389 0.00011 -0.00252 -0.00039 -0.00292 -3.09681 D12 -1.20866 -0.00004 0.00067 -0.00322 -0.00257 -1.21123 D13 3.04327 -0.00010 0.00053 -0.00357 -0.00301 3.04026 D14 -1.02171 0.00009 -0.00242 -0.00051 -0.00294 -1.02465 D15 0.86352 -0.00006 0.00077 -0.00334 -0.00259 0.86093 D16 -1.13329 -0.00009 0.00056 -0.00340 -0.00282 -1.13611 D17 1.08491 0.00010 -0.00239 -0.00035 -0.00274 1.08217 D18 2.97014 -0.00005 0.00080 -0.00318 -0.00240 2.96775 D19 -3.03778 0.00010 0.00080 0.00455 0.00534 -3.03243 D20 1.02795 -0.00012 0.00385 0.00132 0.00516 1.03311 D21 -0.86139 0.00009 0.00073 0.00510 0.00584 -0.85555 D22 -0.96688 0.00008 0.00095 0.00442 0.00536 -0.96152 D23 3.09885 -0.00014 0.00400 0.00118 0.00517 3.10402 D24 1.20950 0.00007 0.00088 0.00496 0.00585 1.21536 D25 1.13695 0.00013 0.00106 0.00464 0.00569 1.14264 D26 -1.08051 -0.00009 0.00411 0.00140 0.00551 -1.07500 D27 -2.96985 0.00012 0.00099 0.00518 0.00619 -2.96367 D28 1.01487 0.00010 -0.00411 0.01183 0.00770 1.02257 D29 -3.13164 0.00012 -0.00483 0.01208 0.00718 -3.12446 D30 -1.11900 0.00010 -0.00354 0.01094 0.00735 -1.11164 D31 -1.05802 -0.00007 -0.00173 0.00931 0.00765 -1.05037 D32 1.07866 -0.00005 -0.00246 0.00956 0.00713 1.08579 D33 3.09130 -0.00007 -0.00117 0.00842 0.00731 3.09860 D34 3.12065 -0.00001 -0.00312 0.01069 0.00758 3.12823 D35 -1.02586 0.00000 -0.00384 0.01094 0.00706 -1.01880 D36 0.98678 -0.00002 -0.00255 0.00980 0.00724 0.99402 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.030261 0.001800 NO RMS Displacement 0.007879 0.001200 NO Predicted change in Energy=-2.043680D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002763 0.183906 1.511719 2 1 0 1.097188 0.190059 1.519496 3 1 0 -0.354911 1.218247 1.525189 4 1 0 -0.351723 -0.321411 2.428816 5 6 0 -1.946396 -0.443776 0.153663 6 1 0 -2.287183 0.594506 0.213524 7 1 0 -2.227309 -0.853515 -0.820602 8 1 0 -2.448454 -1.026752 0.946816 9 6 0 0.051544 -1.857268 0.142787 10 1 0 -0.241147 -2.250040 -0.834903 11 1 0 1.144141 -1.834113 0.202254 12 1 0 -0.330602 -2.531146 0.930719 13 6 0 0.347491 0.683839 -2.128600 14 1 0 1.388656 0.555385 -1.866588 15 1 0 -0.140365 1.615417 -1.876906 16 6 0 -0.330735 -0.299821 -2.812409 17 7 0 -0.924662 -1.160061 -3.358928 18 7 0 -0.471678 -0.478934 0.278257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094470 0.000000 3 H 1.094520 1.779268 0.000000 4 H 1.105474 1.785443 1.785245 0.000000 5 C 2.457137 3.395681 2.678848 2.781057 0.000000 6 H 2.664162 3.650083 2.417270 3.080979 1.094417 7 H 3.389570 4.197307 3.647027 3.789416 1.093613 8 H 2.791643 3.792119 3.123693 2.662726 1.104996 9 C 2.458200 2.679598 3.396327 2.783417 2.447416 10 H 3.389723 3.645328 4.196664 3.792585 2.673523 11 H 2.662675 2.415492 3.648865 3.079521 3.389221 12 H 2.796462 3.128929 3.796305 2.669770 2.751676 13 C 3.690622 3.756922 3.758874 4.719054 3.426683 14 H 3.670376 3.418184 3.870861 4.716799 4.025209 15 H 3.681371 3.885708 3.431912 4.726015 3.409580 16 C 4.363863 4.587412 4.595636 5.241312 3.380631 17 N 5.137078 5.450663 5.462194 5.876188 3.727640 18 N 1.478472 2.109399 2.109241 2.159654 1.480390 6 7 8 9 10 6 H 0.000000 7 H 1.780384 0.000000 8 H 1.786674 1.789604 0.000000 9 C 3.389078 2.669983 2.754308 0.000000 10 H 3.657445 2.428029 3.089201 1.093533 0.000000 11 H 4.203844 3.657114 3.756719 1.094459 1.779807 12 H 3.756631 3.078809 2.597837 1.104982 1.790096 13 C 3.526334 3.271683 4.494621 3.421112 3.260030 14 H 4.223765 4.019240 5.014162 3.412675 3.404562 15 H 3.165594 3.400991 4.503525 4.021882 4.004708 16 C 3.712651 2.805506 4.375493 3.362285 2.778833 17 N 4.206826 2.869488 4.569371 3.701498 2.833011 18 N 2.110101 2.104767 2.157480 1.480513 2.104540 11 12 13 14 15 11 H 0.000000 12 H 1.786444 0.000000 13 C 3.522444 4.489474 0.000000 14 H 3.170110 4.506379 1.081284 0.000000 15 H 4.227543 5.011281 1.081291 1.860559 0.000000 16 C 3.690191 4.357731 1.376653 2.140621 2.139986 17 N 4.173286 4.542451 2.555787 3.243652 3.242651 18 N 2.110250 2.158051 2.795718 3.021758 3.023376 16 17 18 16 C 0.000000 17 N 1.179596 0.000000 18 N 3.099058 3.728035 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7908916 1.4444413 1.3509817 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 292.7906108689 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7643 S= 0.5071 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.897997223 A.U. after 14 cycles Convg = 0.4989D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7642, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118141 0.000224903 -0.000033013 2 1 -0.000069007 -0.000080410 -0.000099541 3 1 -0.000070012 -0.000094676 -0.000099681 4 1 0.000046728 0.000069848 -0.000026633 5 6 0.000014573 0.000153431 -0.000293388 6 1 0.000076294 -0.000040118 0.000034688 7 1 0.000112812 -0.000043168 -0.000000892 8 1 0.000029625 0.000016277 -0.000044592 9 6 0.000180104 0.000108492 -0.000186501 10 1 -0.000113081 0.000081074 -0.000025789 11 1 -0.000060695 0.000060965 0.000052148 12 1 0.000024119 0.000022855 -0.000059874 13 6 0.000466610 0.000766535 0.000389074 14 1 -0.000001807 -0.000338660 0.000016768 15 1 -0.000280257 -0.000099351 0.000068562 16 6 -0.000709037 -0.000975817 -0.000163865 17 7 0.000360397 0.000456816 0.000276925 18 7 -0.000125508 -0.000288993 0.000195605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000975817 RMS 0.000257038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001003528 RMS 0.000189159 Search for a local minimum. Step number 14 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -2.43D-05 DEPred=-2.04D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 2.9408D+00 1.3593D-01 Trust test= 1.19D+00 RLast= 4.53D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00230 0.00231 0.00258 0.00584 Eigenvalues --- 0.02496 0.04201 0.04517 0.05363 0.05409 Eigenvalues --- 0.05429 0.05760 0.05785 0.05831 0.07259 Eigenvalues --- 0.07814 0.08032 0.08491 0.12357 0.13787 Eigenvalues --- 0.15147 0.15950 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16015 0.16057 0.16098 0.16371 Eigenvalues --- 0.18843 0.22060 0.27288 0.28533 0.28946 Eigenvalues --- 0.37026 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37235 0.37240 0.37268 0.37375 Eigenvalues --- 0.39492 0.52449 1.25406 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.94343097D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09277 -1.02352 -0.43887 0.34088 0.02873 Iteration 1 RMS(Cart)= 0.01526021 RMS(Int)= 0.00015843 Iteration 2 RMS(Cart)= 0.00007196 RMS(Int)= 0.00014901 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014901 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06825 -0.00007 -0.00008 -0.00017 -0.00025 2.06800 R2 2.06834 -0.00007 -0.00011 -0.00016 -0.00028 2.06807 R3 2.08904 -0.00007 0.00008 -0.00026 -0.00018 2.08886 R4 2.79391 -0.00015 -0.00077 -0.00045 -0.00122 2.79268 R5 2.06815 -0.00006 -0.00027 -0.00002 -0.00029 2.06786 R6 2.06663 -0.00001 -0.00011 -0.00007 -0.00017 2.06646 R7 2.08814 -0.00006 -0.00001 -0.00023 -0.00024 2.08790 R8 2.79753 -0.00021 -0.00053 -0.00072 -0.00126 2.79627 R9 2.06648 0.00003 -0.00012 0.00014 0.00002 2.06650 R10 2.06823 -0.00006 -0.00023 -0.00007 -0.00030 2.06792 R11 2.08811 -0.00006 0.00003 -0.00028 -0.00025 2.08787 R12 2.79776 -0.00022 -0.00078 -0.00061 -0.00139 2.79637 R13 2.04333 0.00005 -0.00029 0.00004 -0.00025 2.04308 R14 2.04334 0.00006 -0.00020 0.00000 -0.00020 2.04314 R15 2.60150 0.00048 0.00114 0.00013 0.00127 2.60276 R16 5.28314 -0.00063 -0.05433 -0.00978 -0.06411 5.21903 R17 2.22911 -0.00064 -0.00067 -0.00002 -0.00069 2.22842 A1 1.89797 0.00015 0.00042 0.00000 0.00043 1.89840 A2 1.89371 0.00003 -0.00007 0.00006 -0.00001 1.89369 A3 1.90640 -0.00018 -0.00010 -0.00055 -0.00065 1.90575 A4 1.89333 0.00003 -0.00002 -0.00001 -0.00003 1.89330 A5 1.90612 -0.00018 -0.00019 -0.00053 -0.00072 1.90541 A6 1.96523 0.00014 -0.00002 0.00101 0.00099 1.96622 A7 1.90095 0.00011 0.00015 0.00021 0.00037 1.90132 A8 1.89629 0.00003 0.00005 0.00015 0.00020 1.89649 A9 1.90511 -0.00007 -0.00033 0.00003 -0.00030 1.90481 A10 1.90189 0.00005 0.00012 0.00007 0.00019 1.90208 A11 1.89860 -0.00015 -0.00012 -0.00027 -0.00040 1.89820 A12 1.96024 0.00004 0.00013 -0.00018 -0.00005 1.96019 A13 1.90010 0.00013 0.00034 0.00050 0.00084 1.90094 A14 1.90278 0.00004 -0.00009 -0.00027 -0.00036 1.90242 A15 1.89822 -0.00019 -0.00069 -0.00011 -0.00081 1.89742 A16 1.89590 0.00001 0.00014 -0.00002 0.00012 1.89602 A17 1.90513 -0.00006 0.00007 -0.00003 0.00005 1.90517 A18 1.96091 0.00006 0.00023 -0.00004 0.00019 1.96110 A19 2.07189 0.00021 0.00171 0.00035 0.00282 2.07470 A20 2.10582 -0.00009 -0.00126 -0.00055 -0.00225 2.10357 A21 1.59492 -0.00031 0.00083 -0.00004 0.00081 1.59573 A22 2.10475 -0.00004 -0.00117 0.00044 -0.00115 2.10360 A23 1.59653 -0.00037 0.00028 -0.00040 -0.00009 1.59644 A24 1.55689 -0.00100 0.01658 -0.00521 0.01135 1.56824 A25 1.95977 0.00012 0.00253 0.00087 0.00344 1.96321 A26 1.96094 0.00010 0.00196 0.00162 0.00365 1.96459 A27 2.02389 -0.00007 -0.00730 -0.00011 -0.00743 2.01646 A28 1.94600 -0.00001 0.00197 0.00003 0.00202 1.94802 A29 1.78191 -0.00012 -0.00098 -0.00162 -0.00261 1.77930 A30 1.77714 -0.00007 0.00124 -0.00126 -0.00002 1.77712 A31 3.10731 0.00008 -0.00187 0.00156 -0.00031 3.10700 A32 3.15835 0.00004 -0.00008 -0.00063 -0.00072 3.15764 D1 -3.07420 0.00011 0.00476 0.00057 0.00531 -3.06888 D2 0.99873 -0.00006 -0.00181 -0.00150 -0.00330 0.99543 D3 -1.03503 0.00000 0.00020 -0.00098 -0.00078 -1.03581 D4 -1.00048 0.00009 0.00511 -0.00006 0.00503 -0.99546 D5 3.07245 -0.00009 -0.00146 -0.00213 -0.00358 3.06886 D6 1.03869 -0.00003 0.00055 -0.00162 -0.00106 1.03762 D7 1.10392 0.00010 0.00494 0.00021 0.00513 1.10906 D8 -1.10633 -0.00008 -0.00163 -0.00186 -0.00348 -1.10981 D9 -3.14009 -0.00002 0.00038 -0.00134 -0.00096 -3.14105 D10 0.96811 -0.00011 -0.00792 0.00297 -0.00495 0.96315 D11 -3.09681 0.00012 -0.00143 0.00587 0.00444 -3.09237 D12 -1.21123 -0.00001 0.00020 0.00367 0.00387 -1.20736 D13 3.04026 -0.00011 -0.00799 0.00308 -0.00491 3.03536 D14 -1.02465 0.00012 -0.00150 0.00599 0.00449 -1.02016 D15 0.86093 -0.00001 0.00013 0.00379 0.00391 0.86484 D16 -1.13611 -0.00012 -0.00784 0.00287 -0.00497 -1.14107 D17 1.08217 0.00011 -0.00136 0.00578 0.00442 1.08659 D18 2.96775 -0.00002 0.00027 0.00358 0.00385 2.97160 D19 -3.03243 0.00009 0.00916 -0.00850 0.00065 -3.03178 D20 1.03311 -0.00015 0.00237 -0.01100 -0.00863 1.02448 D21 -0.85555 0.00002 0.00218 -0.00857 -0.00638 -0.86193 D22 -0.96152 0.00010 0.00922 -0.00798 0.00123 -0.96029 D23 3.10402 -0.00014 0.00242 -0.01048 -0.00805 3.09597 D24 1.21536 0.00003 0.00224 -0.00805 -0.00580 1.20956 D25 1.14264 0.00012 0.00960 -0.00805 0.00153 1.14417 D26 -1.07500 -0.00012 0.00280 -0.01055 -0.00775 -1.08275 D27 -2.96367 0.00005 0.00262 -0.00812 -0.00550 -2.96916 D28 1.02257 0.00011 0.01347 0.00122 0.01428 1.03685 D29 -3.12446 0.00014 0.01189 0.00109 0.01257 -3.11189 D30 -1.11164 0.00007 0.01409 0.00015 0.01387 -1.09778 D31 -1.05037 -0.00007 0.01016 0.00089 0.01143 -1.03894 D32 1.08579 -0.00004 0.00857 0.00076 0.00972 1.09551 D33 3.09860 -0.00011 0.01078 -0.00018 0.01102 3.10962 D34 3.12823 0.00000 0.01175 0.00056 0.01230 3.14053 D35 -1.01880 0.00002 0.01016 0.00043 0.01059 -1.00821 D36 0.99402 -0.00004 0.01237 -0.00050 0.01189 1.00591 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.062447 0.001800 NO RMS Displacement 0.015264 0.001200 NO Predicted change in Energy=-1.783271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004141 0.190392 1.503223 2 1 0 1.098436 0.198401 1.508817 3 1 0 -0.355616 1.223919 1.510265 4 1 0 -0.347678 -0.309314 2.424299 5 6 0 -1.944002 -0.445084 0.144183 6 1 0 -2.284331 0.593429 0.199675 7 1 0 -2.220602 -0.857617 -0.830035 8 1 0 -2.449403 -1.025568 0.936862 9 6 0 0.055912 -1.856728 0.139964 10 1 0 -0.239538 -2.251243 -0.836202 11 1 0 1.148455 -1.830494 0.196091 12 1 0 -0.322065 -2.530639 0.929695 13 6 0 0.341835 0.671437 -2.100201 14 1 0 1.382695 0.532093 -1.843125 15 1 0 -0.138701 1.605424 -1.843861 16 6 0 -0.341761 -0.298056 -2.800056 17 7 0 -0.940680 -1.145488 -3.360178 18 7 0 -0.470483 -0.480342 0.274885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094338 0.000000 3 H 1.094373 1.779313 0.000000 4 H 1.105379 1.785253 1.785028 0.000000 5 C 2.458878 3.395987 2.678567 2.786685 0.000000 6 H 2.664353 3.648700 2.415596 3.084561 1.094263 7 H 3.389970 4.195404 3.645266 3.794624 1.093522 8 H 2.796284 3.796366 3.126168 2.672590 1.104868 9 C 2.460052 2.680330 3.396684 2.788469 2.447940 10 H 3.390262 3.645552 4.194774 3.796532 2.669936 11 H 2.664963 2.417058 3.649482 3.085015 3.389003 12 H 2.799885 3.130634 3.799328 2.677459 2.756310 13 C 3.651042 3.717690 3.718485 4.680641 3.392481 14 H 3.635273 3.380484 3.839996 4.681139 3.996395 15 H 3.636714 3.840661 3.382714 4.682636 3.378759 16 C 4.344703 4.570233 4.571156 5.224371 3.355195 17 N 5.131270 5.447123 5.447715 5.874607 3.711841 18 N 1.477825 2.108266 2.108047 2.159702 1.479724 6 7 8 9 10 6 H 0.000000 7 H 1.780421 0.000000 8 H 1.786574 1.789548 0.000000 9 C 3.388742 2.668640 2.757259 0.000000 10 H 3.653269 2.422157 3.086995 1.093542 0.000000 11 H 4.202312 3.653761 3.760482 1.094297 1.780220 12 H 3.760746 3.082222 2.605927 1.104852 1.789766 13 C 3.491742 3.243056 4.460335 3.389942 3.236935 14 H 4.198079 3.992668 4.983935 3.376309 3.375277 15 H 3.131118 3.380640 4.471452 3.994989 3.987409 16 C 3.683301 2.779234 4.351550 3.351317 2.771663 17 N 4.183513 2.850034 4.555785 3.708106 2.843369 18 N 2.109190 2.103830 2.156759 1.479775 2.103317 11 12 13 14 15 11 H 0.000000 12 H 1.786283 0.000000 13 C 3.490451 4.458062 0.000000 14 H 3.129711 4.469347 1.081154 0.000000 15 H 4.198060 4.983297 1.081183 1.861904 0.000000 16 C 3.680490 4.346937 1.377323 2.139769 2.139808 17 N 4.181000 4.550201 2.556091 3.242499 3.241898 18 N 2.109521 2.157434 2.761790 2.990862 2.991585 16 17 18 16 C 0.000000 17 N 1.179229 0.000000 18 N 3.083028 3.725209 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8081212 1.4550664 1.3626226 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.4074561283 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7642 S= 0.5071 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.898025030 A.U. after 15 cycles Convg = 0.2619D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7640, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096764 0.000119805 0.000037570 2 1 0.000018146 -0.000030482 -0.000044135 3 1 -0.000044613 0.000001894 -0.000054438 4 1 0.000007166 0.000009422 -0.000073537 5 6 -0.000123472 0.000043299 -0.000036910 6 1 0.000001100 0.000027946 0.000024514 7 1 0.000050014 -0.000000332 -0.000020441 8 1 0.000011164 0.000012335 -0.000025866 9 6 0.000096800 -0.000049682 -0.000032214 10 1 0.000013184 0.000059497 -0.000021281 11 1 0.000025963 0.000017859 0.000030122 12 1 0.000001911 0.000012224 -0.000022416 13 6 0.000289841 0.000361474 -0.000191012 14 1 0.000037858 -0.000110291 0.000162875 15 1 -0.000119400 -0.000038192 0.000169654 16 6 -0.000244322 -0.000157032 0.000121229 17 7 0.000005026 -0.000105958 -0.000015090 18 7 -0.000123129 -0.000173788 -0.000008625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361474 RMS 0.000103092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000755263 RMS 0.000115129 Search for a local minimum. Step number 15 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 DE= -2.78D-05 DEPred=-1.78D-05 R= 1.56D+00 SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.9408D+00 2.3751D-01 Trust test= 1.56D+00 RLast= 7.92D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00211 0.00230 0.00231 0.00266 0.00556 Eigenvalues --- 0.02502 0.04040 0.04388 0.05359 0.05412 Eigenvalues --- 0.05433 0.05762 0.05788 0.05829 0.07083 Eigenvalues --- 0.07724 0.08032 0.08289 0.12339 0.13843 Eigenvalues --- 0.15120 0.15963 0.15984 0.16000 0.16001 Eigenvalues --- 0.16004 0.16015 0.16046 0.16143 0.16351 Eigenvalues --- 0.17650 0.19325 0.27526 0.28534 0.28825 Eigenvalues --- 0.37065 0.37228 0.37230 0.37230 0.37231 Eigenvalues --- 0.37231 0.37240 0.37249 0.37262 0.37362 Eigenvalues --- 0.39582 0.51467 1.27181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.03513620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36481 0.13575 -0.77765 0.37669 -0.09961 Iteration 1 RMS(Cart)= 0.00662868 RMS(Int)= 0.00004919 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00004881 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004881 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06800 0.00002 -0.00001 0.00006 0.00004 2.06804 R2 2.06807 0.00001 -0.00002 0.00003 0.00001 2.06808 R3 2.08886 -0.00007 -0.00010 -0.00017 -0.00027 2.08859 R4 2.79268 -0.00004 -0.00052 0.00030 -0.00022 2.79247 R5 2.06786 0.00003 0.00004 0.00005 0.00009 2.06794 R6 2.06646 0.00000 0.00011 -0.00013 -0.00002 2.06643 R7 2.08790 -0.00003 -0.00002 -0.00015 -0.00016 2.08773 R8 2.79627 0.00007 -0.00058 0.00069 0.00011 2.79638 R9 2.06650 0.00000 0.00022 -0.00019 0.00003 2.06652 R10 2.06792 0.00002 0.00004 -0.00001 0.00004 2.06796 R11 2.08787 -0.00002 -0.00002 -0.00012 -0.00014 2.08773 R12 2.79637 0.00002 -0.00077 0.00069 -0.00008 2.79629 R13 2.04308 0.00009 0.00013 0.00009 0.00022 2.04331 R14 2.04314 0.00006 0.00018 -0.00009 0.00009 2.04323 R15 2.60276 0.00025 0.00072 0.00009 0.00081 2.60357 R16 5.21903 -0.00024 -0.01749 -0.00207 -0.01956 5.19947 R17 2.22842 0.00008 0.00007 -0.00009 -0.00002 2.22840 A1 1.89840 0.00007 0.00067 -0.00019 0.00049 1.89889 A2 1.89369 0.00004 0.00053 -0.00029 0.00024 1.89393 A3 1.90575 -0.00006 -0.00111 0.00065 -0.00046 1.90529 A4 1.89330 0.00005 0.00059 -0.00032 0.00026 1.89356 A5 1.90541 -0.00007 -0.00111 0.00053 -0.00057 1.90484 A6 1.96622 -0.00002 0.00046 -0.00039 0.00007 1.96629 A7 1.90132 0.00004 0.00033 -0.00003 0.00030 1.90163 A8 1.89649 0.00000 0.00043 -0.00040 0.00004 1.89653 A9 1.90481 -0.00002 -0.00071 0.00059 -0.00012 1.90470 A10 1.90208 0.00003 0.00058 -0.00037 0.00021 1.90229 A11 1.89820 -0.00007 -0.00074 0.00034 -0.00040 1.89780 A12 1.96019 0.00003 0.00012 -0.00013 -0.00001 1.96017 A13 1.90094 0.00003 0.00054 -0.00021 0.00034 1.90128 A14 1.90242 0.00004 0.00037 -0.00027 0.00010 1.90252 A15 1.89742 -0.00007 -0.00137 0.00103 -0.00034 1.89707 A16 1.89602 0.00000 0.00051 -0.00049 0.00002 1.89604 A17 1.90517 -0.00001 -0.00033 0.00021 -0.00011 1.90506 A18 1.96110 0.00002 0.00029 -0.00028 0.00002 1.96112 A19 2.07470 0.00005 0.00190 -0.00073 0.00137 2.07608 A20 2.10357 0.00002 -0.00166 0.00063 -0.00075 2.10282 A21 1.59573 -0.00036 -0.00168 -0.00060 -0.00227 1.59346 A22 2.10360 0.00002 -0.00085 0.00028 -0.00029 2.10331 A23 1.59644 -0.00040 -0.00204 -0.00086 -0.00289 1.59355 A24 1.56824 -0.00076 0.00052 -0.00194 -0.00141 1.56683 A25 1.96321 0.00003 0.00168 0.00007 0.00171 1.96492 A26 1.96459 0.00001 0.00181 -0.00010 0.00168 1.96627 A27 2.01646 -0.00005 -0.00241 -0.00097 -0.00336 2.01310 A28 1.94802 0.00005 0.00091 0.00094 0.00182 1.94984 A29 1.77930 -0.00002 -0.00157 0.00006 -0.00150 1.77780 A30 1.77712 -0.00002 -0.00094 0.00003 -0.00090 1.77622 A31 3.10700 0.00001 -0.00054 0.00056 0.00002 3.10702 A32 3.15764 0.00014 0.00061 0.00047 0.00108 3.15872 D1 -3.06888 0.00005 0.00282 -0.00054 0.00229 -3.06659 D2 0.99543 -0.00005 -0.00125 -0.00179 -0.00305 0.99238 D3 -1.03581 0.00000 0.00033 -0.00108 -0.00076 -1.03656 D4 -0.99546 0.00005 0.00234 -0.00007 0.00228 -0.99318 D5 3.06886 -0.00005 -0.00173 -0.00132 -0.00307 3.06580 D6 1.03762 0.00000 -0.00016 -0.00061 -0.00077 1.03685 D7 1.10906 0.00005 0.00262 -0.00036 0.00226 1.11132 D8 -1.10981 -0.00005 -0.00145 -0.00162 -0.00308 -1.11289 D9 -3.14105 0.00000 0.00012 -0.00091 -0.00079 3.14135 D10 0.96315 -0.00005 -0.00421 -0.00148 -0.00569 0.95746 D11 -3.09237 0.00003 0.00031 -0.00078 -0.00047 -3.09284 D12 -1.20736 0.00001 -0.00120 -0.00039 -0.00158 -1.20895 D13 3.03536 -0.00006 -0.00465 -0.00098 -0.00563 3.02972 D14 -1.02016 0.00002 -0.00013 -0.00028 -0.00041 -1.02058 D15 0.86484 0.00000 -0.00164 0.00011 -0.00152 0.86332 D16 -1.14107 -0.00006 -0.00434 -0.00130 -0.00565 -1.14672 D17 1.08659 0.00003 0.00017 -0.00060 -0.00043 1.08616 D18 2.97160 0.00001 -0.00133 -0.00021 -0.00154 2.97006 D19 -3.03178 0.00008 0.00644 0.00099 0.00743 -3.02435 D20 1.02448 -0.00001 0.00199 0.00019 0.00219 1.02667 D21 -0.86193 0.00001 0.00390 -0.00021 0.00368 -0.85825 D22 -0.96029 0.00006 0.00611 0.00146 0.00757 -0.95272 D23 3.09597 -0.00003 0.00167 0.00067 0.00233 3.09830 D24 1.20956 -0.00001 0.00357 0.00026 0.00383 1.21338 D25 1.14417 0.00007 0.00672 0.00081 0.00753 1.15170 D26 -1.08275 -0.00002 0.00227 0.00002 0.00229 -1.08046 D27 -2.96916 0.00000 0.00418 -0.00039 0.00379 -2.96538 D28 1.03685 0.00000 0.00464 -0.00114 0.00352 1.04037 D29 -3.11189 -0.00001 0.00426 -0.00155 0.00275 -3.10914 D30 -1.09778 0.00003 0.00440 -0.00051 0.00391 -1.09387 D31 -1.03894 -0.00002 0.00273 -0.00035 0.00236 -1.03658 D32 1.09551 -0.00002 0.00235 -0.00076 0.00158 1.09709 D33 3.10962 0.00001 0.00249 0.00028 0.00275 3.11237 D34 3.14053 -0.00001 0.00328 -0.00057 0.00271 -3.13994 D35 -1.00821 -0.00001 0.00291 -0.00097 0.00194 -1.00627 D36 1.00591 0.00002 0.00305 0.00006 0.00310 1.00901 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.023913 0.001800 NO RMS Displacement 0.006629 0.001200 NO Predicted change in Energy=-5.557841D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005317 0.192735 1.499552 2 1 0 1.099643 0.200453 1.503736 3 1 0 -0.354648 1.226211 1.503874 4 1 0 -0.345671 -0.304604 2.422053 5 6 0 -1.943694 -0.444401 0.140075 6 1 0 -2.283393 0.594262 0.197486 7 1 0 -2.218370 -0.854531 -0.835686 8 1 0 -2.450812 -1.026417 0.930410 9 6 0 0.057867 -1.856362 0.137036 10 1 0 -0.233424 -2.248340 -0.841416 11 1 0 1.150156 -1.829132 0.197823 12 1 0 -0.322708 -2.532646 0.923382 13 6 0 0.339956 0.668453 -2.091585 14 1 0 1.380107 0.525084 -1.833363 15 1 0 -0.140129 1.601612 -1.831207 16 6 0 -0.346416 -0.299969 -2.791046 17 7 0 -0.946789 -1.147023 -3.350159 18 7 0 -0.470378 -0.480864 0.273336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094362 0.000000 3 H 1.094379 1.779647 0.000000 4 H 1.105236 1.785307 1.785085 0.000000 5 C 2.460237 3.396662 2.678798 2.789381 0.000000 6 H 2.663606 3.647782 2.413724 3.084060 1.094309 7 H 3.390411 4.194652 3.643691 3.797668 1.093509 8 H 2.800504 3.799954 3.130031 2.679110 1.104781 9 C 2.461303 2.680234 3.397156 2.791433 2.449468 10 H 3.390571 3.643267 4.193755 3.800123 2.672554 11 H 2.663288 2.413954 3.647646 3.083647 3.390092 12 H 2.804866 3.135239 3.803550 2.685277 2.757161 13 C 3.637933 3.704387 3.704172 4.667960 3.381391 14 H 3.620611 3.364562 3.825977 4.666397 3.985224 15 H 3.619398 3.823889 3.362991 4.665418 3.365259 16 C 4.333095 4.559240 4.558029 5.213101 3.341201 17 N 5.120660 5.437268 5.435486 5.864252 3.697193 18 N 1.477710 2.107853 2.107539 2.159538 1.479780 6 7 8 9 10 6 H 0.000000 7 H 1.780639 0.000000 8 H 1.786563 1.789600 0.000000 9 C 3.389796 2.670414 2.758935 0.000000 10 H 3.655418 2.425437 3.090190 1.093556 0.000000 11 H 4.202630 3.655811 3.761384 1.094318 1.780462 12 H 3.761485 3.082843 2.607221 1.104779 1.789780 13 C 3.482429 3.231377 4.448980 3.379499 3.224805 14 H 4.189316 3.980922 4.972076 3.361856 3.358470 15 H 3.118322 3.367905 4.457838 3.983813 3.976244 16 C 3.671901 2.763184 4.336525 3.340579 2.758618 17 N 4.171855 2.832852 4.538712 3.697705 2.831180 18 N 2.109188 2.103576 2.156733 1.479735 2.103043 11 12 13 14 15 11 H 0.000000 12 H 1.786252 0.000000 13 C 3.483639 4.447042 0.000000 14 H 3.117839 4.455214 1.081272 0.000000 15 H 4.189486 4.971235 1.081232 1.862803 0.000000 16 C 3.675786 4.333865 1.377749 2.139802 2.140060 17 N 4.177394 4.535701 2.556496 3.242076 3.242362 18 N 2.109421 2.157354 2.751440 2.978994 2.979071 16 17 18 16 C 0.000000 17 N 1.179218 0.000000 18 N 3.072218 3.714896 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8089972 1.4630909 1.3702166 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7266982010 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7640 S= 0.5070 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -304.898031354 A.U. after 13 cycles Convg = 0.7651D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000137 0.000002840 -0.000051268 2 1 -0.000006153 0.000010373 -0.000003070 3 1 -0.000003224 0.000005297 -0.000000216 4 1 0.000010281 0.000011946 -0.000006671 5 6 0.000041008 -0.000065054 0.000055583 6 1 0.000019945 -0.000004440 0.000001403 7 1 0.000013829 -0.000012948 0.000013096 8 1 0.000006092 0.000009133 -0.000004872 9 6 -0.000073729 0.000008386 0.000042436 10 1 -0.000002032 0.000020376 0.000023698 11 1 0.000002455 0.000026316 0.000000632 12 1 0.000016889 0.000006541 -0.000002427 13 6 0.000068483 0.000028861 -0.000175390 14 1 -0.000034051 0.000040356 0.000065809 15 1 0.000017286 -0.000028359 0.000070265 16 6 0.000008091 0.000060082 0.000125019 17 7 -0.000018802 -0.000057253 -0.000048342 18 7 -0.000066231 -0.000062455 -0.000105685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175390 RMS 0.000046491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000136427 RMS 0.000037322 Search for a local minimum. Step number 16 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -6.32D-06 DEPred=-5.56D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 2.96D-02 DXNew= 2.9408D+00 8.8778D-02 Trust test= 1.14D+00 RLast= 2.96D-02 DXMaxT set to 1.75D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00231 0.00231 0.00292 0.00491 Eigenvalues --- 0.02444 0.04305 0.04847 0.05360 0.05414 Eigenvalues --- 0.05438 0.05765 0.05790 0.05842 0.07256 Eigenvalues --- 0.07828 0.08033 0.08175 0.12189 0.12910 Eigenvalues --- 0.14403 0.15123 0.15976 0.16000 0.16003 Eigenvalues --- 0.16003 0.16014 0.16022 0.16100 0.16156 Eigenvalues --- 0.16405 0.18897 0.27266 0.28539 0.29007 Eigenvalues --- 0.36914 0.37230 0.37230 0.37231 0.37231 Eigenvalues --- 0.37232 0.37239 0.37242 0.37261 0.37368 Eigenvalues --- 0.39466 0.51746 1.26095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.23906364D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99896 0.06180 -0.16459 0.08246 0.02137 Iteration 1 RMS(Cart)= 0.00164735 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06804 0.00000 0.00000 -0.00001 -0.00001 2.06803 R2 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R3 2.08859 -0.00001 -0.00004 -0.00001 -0.00006 2.08854 R4 2.79247 -0.00004 0.00007 -0.00030 -0.00023 2.79224 R5 2.06794 -0.00001 0.00001 -0.00003 -0.00002 2.06793 R6 2.06643 -0.00001 0.00003 -0.00006 -0.00003 2.06640 R7 2.08773 -0.00001 -0.00002 -0.00002 -0.00004 2.08769 R8 2.79638 -0.00009 -0.00004 -0.00032 -0.00036 2.79602 R9 2.06652 -0.00003 0.00004 -0.00010 -0.00006 2.06646 R10 2.06796 0.00000 0.00001 -0.00001 -0.00001 2.06795 R11 2.08773 -0.00001 -0.00003 0.00000 -0.00003 2.08770 R12 2.79629 -0.00008 -0.00002 -0.00035 -0.00037 2.79593 R13 2.04331 -0.00002 0.00006 -0.00010 -0.00004 2.04327 R14 2.04323 -0.00002 0.00005 -0.00010 -0.00004 2.04319 R15 2.60357 -0.00004 0.00013 -0.00009 0.00004 2.60361 R16 5.19947 0.00000 0.00102 -0.00127 -0.00025 5.19922 R17 2.22840 0.00007 0.00004 -0.00002 0.00002 2.22841 A1 1.89889 0.00000 0.00011 -0.00010 0.00002 1.89890 A2 1.89393 0.00000 0.00007 -0.00008 -0.00001 1.89392 A3 1.90529 0.00000 -0.00020 0.00008 -0.00012 1.90517 A4 1.89356 0.00000 0.00007 -0.00004 0.00003 1.89359 A5 1.90484 0.00000 -0.00020 0.00013 -0.00007 1.90476 A6 1.96629 0.00001 0.00015 0.00001 0.00015 1.96644 A7 1.90163 0.00002 0.00007 0.00006 0.00013 1.90176 A8 1.89653 0.00001 0.00006 -0.00005 0.00001 1.89654 A9 1.90470 -0.00003 -0.00008 -0.00016 -0.00024 1.90446 A10 1.90229 0.00000 0.00005 0.00000 0.00005 1.90234 A11 1.89780 -0.00001 -0.00013 0.00003 -0.00010 1.89770 A12 1.96017 0.00001 0.00003 0.00012 0.00015 1.96032 A13 1.90128 0.00002 0.00009 0.00001 0.00010 1.90137 A14 1.90252 0.00001 0.00004 0.00003 0.00007 1.90259 A15 1.89707 -0.00002 -0.00011 -0.00010 -0.00021 1.89687 A16 1.89604 0.00001 0.00004 0.00001 0.00005 1.89608 A17 1.90506 -0.00003 -0.00009 -0.00011 -0.00021 1.90486 A18 1.96112 0.00001 0.00003 0.00016 0.00020 1.96131 A19 2.07608 -0.00003 0.00036 -0.00050 -0.00010 2.07598 A20 2.10282 0.00003 -0.00022 0.00035 0.00016 2.10298 A21 1.59346 -0.00010 -0.00144 -0.00041 -0.00184 1.59162 A22 2.10331 0.00002 -0.00015 0.00022 0.00010 2.10341 A23 1.59355 -0.00014 -0.00144 -0.00063 -0.00207 1.59148 A24 1.56683 -0.00013 0.00065 -0.00030 0.00036 1.56718 A25 1.96492 0.00001 0.00028 -0.00007 0.00021 1.96513 A26 1.96627 0.00002 0.00032 -0.00013 0.00019 1.96646 A27 2.01310 -0.00009 -0.00059 -0.00088 -0.00147 2.01163 A28 1.94984 -0.00004 0.00013 -0.00004 0.00008 1.94993 A29 1.77780 0.00006 -0.00007 0.00067 0.00060 1.77840 A30 1.77622 0.00004 -0.00016 0.00056 0.00040 1.77662 A31 3.10702 0.00005 0.00046 0.00010 0.00056 3.10758 A32 3.15872 0.00001 0.00001 0.00004 0.00005 3.15877 D1 -3.06659 -0.00002 0.00038 0.00052 0.00090 -3.06569 D2 0.99238 0.00002 -0.00029 0.00074 0.00045 0.99283 D3 -1.03656 0.00001 0.00009 0.00072 0.00081 -1.03575 D4 -0.99318 -0.00002 0.00029 0.00052 0.00081 -0.99237 D5 3.06580 0.00001 -0.00039 0.00075 0.00036 3.06615 D6 1.03685 0.00000 -0.00001 0.00073 0.00072 1.03757 D7 1.11132 -0.00002 0.00033 0.00056 0.00089 1.11222 D8 -1.11289 0.00002 -0.00034 0.00079 0.00044 -1.11245 D9 3.14135 0.00001 0.00004 0.00077 0.00080 -3.14103 D10 0.95746 -0.00002 -0.00015 0.00085 0.00070 0.95816 D11 -3.09284 -0.00002 0.00062 0.00058 0.00120 -3.09163 D12 -1.20895 0.00004 0.00045 0.00152 0.00197 -1.20697 D13 3.02972 -0.00002 -0.00018 0.00085 0.00067 3.03039 D14 -1.02058 -0.00002 0.00059 0.00058 0.00117 -1.01940 D15 0.86332 0.00004 0.00042 0.00152 0.00194 0.86526 D16 -1.14672 -0.00001 -0.00019 0.00095 0.00076 -1.14597 D17 1.08616 -0.00001 0.00058 0.00068 0.00126 1.08742 D18 2.97006 0.00005 0.00041 0.00162 0.00203 2.97209 D19 -3.02435 0.00002 -0.00017 0.00021 0.00004 -3.02431 D20 1.02667 0.00002 -0.00092 0.00045 -0.00048 1.02619 D21 -0.85825 -0.00005 -0.00081 -0.00056 -0.00137 -0.85962 D22 -0.95272 0.00002 -0.00018 0.00010 -0.00008 -0.95280 D23 3.09830 0.00002 -0.00093 0.00034 -0.00060 3.09770 D24 1.21338 -0.00005 -0.00082 -0.00067 -0.00149 1.21189 D25 1.15170 0.00002 -0.00017 0.00013 -0.00004 1.15167 D26 -1.08046 0.00002 -0.00092 0.00037 -0.00055 -1.08101 D27 -2.96538 -0.00005 -0.00081 -0.00064 -0.00145 -2.96682 D28 1.04037 -0.00002 -0.00020 -0.00124 -0.00144 1.03894 D29 -3.10914 -0.00002 -0.00022 -0.00134 -0.00157 -3.11071 D30 -1.09387 -0.00003 -0.00016 -0.00099 -0.00115 -1.09502 D31 -1.03658 0.00001 -0.00050 -0.00070 -0.00119 -1.03777 D32 1.09709 0.00002 -0.00053 -0.00080 -0.00133 1.09577 D33 3.11237 0.00001 -0.00046 -0.00045 -0.00091 3.11146 D34 -3.13994 0.00000 -0.00038 -0.00090 -0.00128 -3.14122 D35 -1.00627 0.00001 -0.00041 -0.00101 -0.00142 -1.00768 D36 1.00901 -0.00001 -0.00035 -0.00065 -0.00100 1.00801 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.005816 0.001800 NO RMS Displacement 0.001647 0.001200 NO Predicted change in Energy=-5.388552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005807 0.192934 1.498432 2 1 0 1.100130 0.201023 1.501312 3 1 0 -0.354519 1.226286 1.502599 4 1 0 -0.343899 -0.304026 2.421588 5 6 0 -1.944095 -0.444574 0.140569 6 1 0 -2.283189 0.594345 0.196713 7 1 0 -2.219288 -0.855979 -0.834493 8 1 0 -2.451130 -1.025212 0.931940 9 6 0 0.057031 -1.856720 0.136890 10 1 0 -0.235281 -2.248853 -0.841159 11 1 0 1.149372 -1.829315 0.196572 12 1 0 -0.322701 -2.532800 0.923796 13 6 0 0.340015 0.668960 -2.090988 14 1 0 1.379546 0.525722 -1.830301 15 1 0 -0.141600 1.600803 -1.828821 16 6 0 -0.344960 -0.299736 -2.791478 17 7 0 -0.943711 -1.147030 -3.351983 18 7 0 -0.470912 -0.481306 0.273113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094357 0.000000 3 H 1.094381 1.779654 0.000000 4 H 1.105206 1.785274 1.785080 0.000000 5 C 2.460147 3.396428 2.678367 2.789880 0.000000 6 H 2.663664 3.647400 2.413391 3.085124 1.094299 7 H 3.390251 4.194254 3.643513 3.797867 1.093494 8 H 2.800238 3.799906 3.129005 2.679474 1.104759 9 C 2.461200 2.680301 3.396979 2.791317 2.449219 10 H 3.390300 3.643128 4.193330 3.799957 2.671939 11 H 2.663095 2.413927 3.647478 3.083353 3.389717 12 H 2.804950 3.135564 3.803518 2.685379 2.757363 13 C 3.636239 3.701534 3.702277 4.666667 3.381858 14 H 3.616403 3.359039 3.821778 4.662329 3.984017 15 H 3.615859 3.819825 3.359160 4.662111 3.363191 16 C 4.332331 4.557092 4.557184 5.213068 3.342919 17 N 5.120899 5.435899 5.435691 5.865539 3.700288 18 N 1.477589 2.107657 2.107381 2.159516 1.479589 6 7 8 9 10 6 H 0.000000 7 H 1.780704 0.000000 8 H 1.786540 1.789602 0.000000 9 C 3.389385 2.669587 2.759417 0.000000 10 H 3.654434 2.424135 3.090497 1.093524 0.000000 11 H 4.201977 3.654907 3.761777 1.094314 1.780494 12 H 3.761808 3.082264 2.608275 1.104763 1.789787 13 C 3.481429 3.233303 4.449584 3.379731 3.225938 14 H 4.186780 3.981499 4.970860 3.360792 3.359217 15 H 3.114828 3.367677 4.455523 3.982203 3.975438 16 C 3.672247 2.766279 4.338906 3.340829 2.759499 17 N 4.173707 2.837175 4.543032 3.698294 2.831982 18 N 2.108841 2.103327 2.156652 1.479542 2.102700 11 12 13 14 15 11 H 0.000000 12 H 1.786266 0.000000 13 C 3.482724 4.447402 0.000000 14 H 3.115669 4.453903 1.081249 0.000000 15 H 4.187426 4.969544 1.081210 1.862709 0.000000 16 C 3.674382 4.334782 1.377770 2.139899 2.140119 17 N 4.175972 4.537433 2.556537 3.242089 3.242528 18 N 2.109101 2.157309 2.751306 2.977020 2.976869 16 17 18 16 C 0.000000 17 N 1.179226 0.000000 18 N 3.072547 3.715917 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8087377 1.4629659 1.3699937 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7280869735 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. SCF Done: E(UB3LYP) = -304.898032129 A.U. after 9 cycles Convg = 0.5940D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022287 0.000031125 -0.000047076 2 1 0.000002380 0.000016301 0.000012280 3 1 0.000003073 0.000009344 0.000010698 4 1 -0.000004537 0.000002467 0.000005539 5 6 0.000005554 -0.000019671 0.000057215 6 1 -0.000020290 -0.000004990 -0.000006631 7 1 -0.000010149 -0.000000949 -0.000002144 8 1 -0.000003504 -0.000008387 0.000000789 9 6 -0.000019619 -0.000012832 0.000033030 10 1 0.000018213 -0.000011999 0.000001702 11 1 0.000009895 -0.000008309 -0.000004608 12 1 0.000010248 0.000001851 0.000008063 13 6 0.000007723 -0.000017860 -0.000075374 14 1 -0.000012785 0.000042380 0.000020959 15 1 0.000017258 -0.000004964 0.000027887 16 6 0.000045224 0.000057113 0.000081227 17 7 -0.000020881 -0.000033751 -0.000016511 18 7 -0.000050091 -0.000036870 -0.000107046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107046 RMS 0.000030385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000103437 RMS 0.000023928 Search for a local minimum. Step number 17 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -7.74D-07 DEPred=-5.39D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 7.45D-03 DXMaxT set to 1.75D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00231 0.00239 0.00313 0.00433 Eigenvalues --- 0.02380 0.03876 0.04440 0.05361 0.05416 Eigenvalues --- 0.05424 0.05750 0.05791 0.05842 0.06275 Eigenvalues --- 0.07906 0.08039 0.08273 0.09837 0.12204 Eigenvalues --- 0.15014 0.15155 0.15965 0.16000 0.16000 Eigenvalues --- 0.16005 0.16019 0.16062 0.16203 0.16347 Eigenvalues --- 0.16448 0.19422 0.28427 0.28580 0.31211 Eigenvalues --- 0.36958 0.37228 0.37230 0.37231 0.37232 Eigenvalues --- 0.37232 0.37239 0.37248 0.37286 0.37376 Eigenvalues --- 0.39855 0.52086 1.25325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.72282867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54045 -0.45377 -0.13869 0.05580 -0.00379 Iteration 1 RMS(Cart)= 0.00176502 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06803 0.00001 0.00001 0.00001 0.00002 2.06805 R2 2.06808 0.00000 0.00002 0.00000 0.00002 2.06810 R3 2.08854 0.00001 -0.00004 0.00002 -0.00002 2.08852 R4 2.79224 0.00002 -0.00008 0.00010 0.00002 2.79226 R5 2.06793 0.00001 0.00001 0.00000 0.00002 2.06794 R6 2.06640 0.00000 -0.00001 0.00001 0.00000 2.06640 R7 2.08769 0.00000 -0.00002 0.00001 -0.00001 2.08768 R8 2.79602 0.00002 -0.00012 0.00009 -0.00003 2.79599 R9 2.06646 0.00000 -0.00003 0.00001 -0.00002 2.06644 R10 2.06795 0.00001 0.00001 0.00000 0.00002 2.06797 R11 2.08770 0.00000 -0.00002 0.00000 -0.00001 2.08769 R12 2.79593 0.00003 -0.00013 0.00014 0.00001 2.79594 R13 2.04327 -0.00001 0.00001 -0.00002 -0.00001 2.04326 R14 2.04319 -0.00001 -0.00001 0.00001 0.00000 2.04319 R15 2.60361 -0.00006 0.00002 -0.00011 -0.00008 2.60353 R16 5.19922 0.00000 0.00138 -0.00177 -0.00039 5.19882 R17 2.22841 0.00004 0.00004 0.00001 0.00005 2.22846 A1 1.89890 -0.00002 0.00003 -0.00010 -0.00007 1.89883 A2 1.89392 -0.00001 0.00002 -0.00004 -0.00003 1.89390 A3 1.90517 0.00002 -0.00007 0.00011 0.00004 1.90521 A4 1.89359 -0.00001 0.00004 -0.00008 -0.00004 1.89355 A5 1.90476 0.00002 -0.00005 0.00009 0.00004 1.90480 A6 1.96644 -0.00001 0.00004 0.00002 0.00005 1.96650 A7 1.90176 -0.00002 0.00008 -0.00011 -0.00003 1.90173 A8 1.89654 -0.00001 0.00000 -0.00002 -0.00003 1.89651 A9 1.90446 0.00002 -0.00012 0.00017 0.00005 1.90451 A10 1.90234 -0.00001 0.00004 -0.00005 -0.00001 1.90233 A11 1.89770 0.00001 -0.00007 0.00003 -0.00004 1.89766 A12 1.96032 0.00000 0.00008 -0.00002 0.00006 1.96038 A13 1.90137 -0.00002 0.00004 -0.00010 -0.00006 1.90131 A14 1.90259 0.00000 0.00007 0.00001 0.00007 1.90266 A15 1.89687 0.00002 -0.00010 0.00013 0.00003 1.89690 A16 1.89608 -0.00001 0.00002 -0.00008 -0.00005 1.89603 A17 1.90486 0.00002 -0.00012 0.00012 -0.00001 1.90485 A18 1.96131 -0.00001 0.00010 -0.00008 0.00002 1.96133 A19 2.07598 -0.00002 -0.00008 -0.00027 -0.00037 2.07561 A20 2.10298 0.00002 0.00014 0.00018 0.00031 2.10330 A21 1.59162 -0.00001 -0.00120 0.00012 -0.00109 1.59053 A22 2.10341 0.00001 0.00009 0.00011 0.00019 2.10360 A23 1.59148 -0.00004 -0.00134 -0.00018 -0.00151 1.58997 A24 1.56718 -0.00010 -0.00052 -0.00025 -0.00077 1.56641 A25 1.96513 0.00000 0.00008 -0.00007 0.00001 1.96514 A26 1.96646 0.00001 0.00006 -0.00005 0.00001 1.96647 A27 2.01163 -0.00007 -0.00070 -0.00109 -0.00179 2.00984 A28 1.94993 -0.00003 0.00010 -0.00004 0.00006 1.94999 A29 1.77840 0.00005 0.00032 0.00072 0.00104 1.77944 A30 1.77662 0.00004 0.00014 0.00064 0.00078 1.77739 A31 3.10758 -0.00001 0.00031 -0.00015 0.00015 3.10773 A32 3.15877 0.00000 0.00016 -0.00007 0.00009 3.15886 D1 -3.06569 -0.00001 0.00041 -0.00052 -0.00011 -3.06580 D2 0.99283 0.00001 0.00015 -0.00036 -0.00021 0.99262 D3 -1.03575 0.00000 0.00041 -0.00040 0.00002 -1.03573 D4 -0.99237 -0.00001 0.00038 -0.00053 -0.00015 -0.99252 D5 3.06615 0.00001 0.00012 -0.00037 -0.00025 3.06590 D6 1.03757 0.00000 0.00038 -0.00040 -0.00002 1.03755 D7 1.11222 -0.00001 0.00042 -0.00056 -0.00014 1.11208 D8 -1.11245 0.00001 0.00015 -0.00040 -0.00024 -1.11269 D9 -3.14103 0.00000 0.00042 -0.00043 -0.00001 -3.14105 D10 0.95816 -0.00001 0.00013 -0.00074 -0.00061 0.95755 D11 -3.09163 -0.00002 0.00037 -0.00091 -0.00054 -3.09217 D12 -1.20697 0.00004 0.00072 0.00015 0.00087 -1.20610 D13 3.03039 -0.00002 0.00012 -0.00076 -0.00064 3.02975 D14 -1.01940 -0.00002 0.00035 -0.00092 -0.00057 -1.01998 D15 0.86526 0.00003 0.00070 0.00013 0.00084 0.86610 D16 -1.14597 -0.00002 0.00017 -0.00082 -0.00065 -1.14662 D17 1.08742 -0.00002 0.00040 -0.00098 -0.00058 1.08685 D18 2.97209 0.00003 0.00076 0.00008 0.00083 2.97292 D19 -3.02431 0.00002 0.00065 -0.00069 -0.00004 -3.02435 D20 1.02619 0.00002 0.00040 -0.00051 -0.00011 1.02608 D21 -0.85962 -0.00004 -0.00007 -0.00163 -0.00170 -0.86131 D22 -0.95280 0.00002 0.00057 -0.00066 -0.00010 -0.95290 D23 3.09770 0.00002 0.00032 -0.00049 -0.00017 3.09753 D24 1.21189 -0.00004 -0.00015 -0.00160 -0.00175 1.21014 D25 1.15167 0.00001 0.00057 -0.00073 -0.00016 1.15151 D26 -1.08101 0.00002 0.00032 -0.00056 -0.00023 -1.08125 D27 -2.96682 -0.00004 -0.00015 -0.00167 -0.00182 -2.96864 D28 1.03894 -0.00002 -0.00118 -0.00112 -0.00230 1.03664 D29 -3.11071 -0.00002 -0.00124 -0.00130 -0.00254 -3.11325 D30 -1.09502 -0.00002 -0.00098 -0.00089 -0.00187 -1.09688 D31 -1.03777 0.00001 -0.00101 -0.00084 -0.00184 -1.03962 D32 1.09577 0.00001 -0.00106 -0.00103 -0.00209 1.09368 D33 3.11146 0.00001 -0.00080 -0.00062 -0.00141 3.11005 D34 -3.14122 0.00000 -0.00107 -0.00094 -0.00201 3.13995 D35 -1.00768 0.00000 -0.00112 -0.00113 -0.00225 -1.00994 D36 1.00801 0.00000 -0.00086 -0.00072 -0.00158 1.00643 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.006901 0.001800 NO RMS Displacement 0.001765 0.001200 NO Predicted change in Energy=-4.068861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006440 0.193161 1.496873 2 1 0 1.100777 0.200888 1.498883 3 1 0 -0.353470 1.226671 1.500673 4 1 0 -0.342672 -0.303004 2.420670 5 6 0 -1.944797 -0.444702 0.141091 6 1 0 -2.283691 0.594277 0.197500 7 1 0 -2.220855 -0.856044 -0.833753 8 1 0 -2.451329 -1.025239 0.932848 9 6 0 0.056045 -1.857318 0.136478 10 1 0 -0.237254 -2.250008 -0.841039 11 1 0 1.148460 -1.830056 0.195038 12 1 0 -0.322944 -2.532838 0.924212 13 6 0 0.340270 0.670041 -2.090446 14 1 0 1.379395 0.527950 -1.827535 15 1 0 -0.143237 1.600572 -1.827106 16 6 0 -0.342935 -0.299854 -2.790922 17 7 0 -0.940059 -1.148251 -3.351546 18 7 0 -0.471528 -0.481724 0.272384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094366 0.000000 3 H 1.094391 1.779626 0.000000 4 H 1.105196 1.785257 1.785053 0.000000 5 C 2.460151 3.396455 2.678484 2.789868 0.000000 6 H 2.663450 3.647325 2.413283 3.084664 1.094307 7 H 3.390205 4.194226 3.643401 3.797985 1.093494 8 H 2.800580 3.800163 3.129622 2.679864 1.104752 9 C 2.461219 2.680266 3.397016 2.791487 2.449259 10 H 3.390324 3.643138 4.193378 3.800090 2.671968 11 H 2.663155 2.413923 3.647473 3.083634 3.389743 12 H 2.804908 3.135361 3.803571 2.685505 2.757535 13 C 3.634242 3.698886 3.699628 4.665124 3.382889 14 H 3.612309 3.354051 3.816806 4.658674 3.983942 15 H 3.612762 3.816922 3.355312 4.659074 3.361929 16 C 4.330163 4.553842 4.555017 5.211593 3.344196 17 N 5.118830 5.432481 5.434002 5.864281 3.701755 18 N 1.477598 2.107701 2.107427 2.159555 1.479572 6 7 8 9 10 6 H 0.000000 7 H 1.780691 0.000000 8 H 1.786525 1.789588 0.000000 9 C 3.389455 2.669863 2.759254 0.000000 10 H 3.654644 2.424430 3.090123 1.093513 0.000000 11 H 4.202031 3.655050 3.761725 1.094324 1.780455 12 H 3.761847 3.082879 2.608247 1.104756 1.789817 13 C 3.482184 3.235363 4.450540 3.380461 3.228194 14 H 4.186092 3.983069 4.970569 3.361266 3.362110 15 H 3.113391 3.367225 4.454157 3.981504 3.975945 16 C 3.673782 2.768834 4.340274 3.339843 2.759767 17 N 4.175821 2.839913 4.544788 3.696121 2.830274 18 N 2.108868 2.103283 2.156672 1.479548 2.102718 11 12 13 14 15 11 H 0.000000 12 H 1.786233 0.000000 13 C 3.482397 4.448196 0.000000 14 H 3.115177 4.454043 1.081245 0.000000 15 H 4.186497 4.968614 1.081210 1.862505 0.000000 16 C 3.671748 4.334610 1.377727 2.140045 2.140196 17 N 4.171933 4.536521 2.556522 3.242241 3.242664 18 N 2.109109 2.157319 2.751098 2.975738 2.975162 16 17 18 16 C 0.000000 17 N 1.179251 0.000000 18 N 3.071393 3.714384 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8064834 1.4638743 1.3705098 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7424588330 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. SCF Done: E(UB3LYP) = -304.898032664 A.U. after 9 cycles Convg = 0.7170D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023407 0.000036414 -0.000038531 2 1 -0.000002465 0.000010334 0.000007110 3 1 -0.000000807 0.000003561 0.000005653 4 1 -0.000005099 -0.000004834 0.000007769 5 6 0.000003349 -0.000017538 0.000041501 6 1 -0.000013465 -0.000007668 -0.000008057 7 1 -0.000011856 -0.000008248 -0.000008271 8 1 -0.000003266 -0.000008356 0.000005497 9 6 -0.000009179 -0.000005728 0.000037738 10 1 0.000016387 -0.000009023 -0.000008411 11 1 0.000004910 -0.000005027 -0.000005116 12 1 0.000000921 -0.000000537 0.000007441 13 6 -0.000003023 -0.000004021 0.000043596 14 1 -0.000000812 0.000025811 -0.000029914 15 1 0.000005491 0.000002315 -0.000021042 16 6 0.000019326 -0.000002334 0.000018383 17 7 0.000008300 0.000018438 0.000011935 18 7 -0.000032117 -0.000023560 -0.000067284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067284 RMS 0.000019174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071720 RMS 0.000017940 Search for a local minimum. Step number 18 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 DE= -5.35D-07 DEPred=-4.07D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 7.75D-03 DXMaxT set to 1.75D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00231 0.00243 0.00315 0.00435 Eigenvalues --- 0.02284 0.02720 0.04398 0.05091 0.05362 Eigenvalues --- 0.05424 0.05452 0.05775 0.05795 0.05860 Eigenvalues --- 0.07819 0.08036 0.08278 0.10016 0.12209 Eigenvalues --- 0.15098 0.15852 0.15936 0.16000 0.16000 Eigenvalues --- 0.16004 0.16022 0.16191 0.16203 0.16364 Eigenvalues --- 0.18241 0.19436 0.28508 0.28645 0.32115 Eigenvalues --- 0.36926 0.37228 0.37230 0.37231 0.37233 Eigenvalues --- 0.37235 0.37240 0.37246 0.37367 0.37439 Eigenvalues --- 0.40141 0.50839 1.26332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-9.64970104D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.71863 -0.85260 0.09230 0.04801 -0.00634 Iteration 1 RMS(Cart)= 0.00171344 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06805 0.00000 0.00001 -0.00001 0.00000 2.06805 R2 2.06810 0.00000 0.00001 0.00000 0.00001 2.06811 R3 2.08852 0.00001 0.00000 0.00000 0.00001 2.08853 R4 2.79226 0.00001 0.00005 -0.00003 0.00002 2.79228 R5 2.06794 0.00000 0.00001 -0.00001 0.00000 2.06794 R6 2.06640 0.00001 0.00000 0.00002 0.00003 2.06643 R7 2.08768 0.00001 0.00000 0.00000 0.00000 2.08768 R8 2.79599 0.00002 0.00001 0.00001 0.00002 2.79601 R9 2.06644 0.00001 -0.00001 0.00000 0.00000 2.06643 R10 2.06797 0.00000 0.00001 -0.00001 0.00000 2.06798 R11 2.08769 0.00001 0.00000 0.00000 0.00000 2.08768 R12 2.79594 0.00002 0.00005 -0.00001 0.00004 2.79598 R13 2.04326 -0.00001 -0.00001 -0.00001 -0.00003 2.04323 R14 2.04319 -0.00001 0.00000 -0.00002 -0.00002 2.04317 R15 2.60353 -0.00004 -0.00009 -0.00006 -0.00015 2.60338 R16 5.19882 0.00001 0.00016 -0.00097 -0.00081 5.19801 R17 2.22846 -0.00002 0.00003 -0.00001 0.00002 2.22848 A1 1.89883 -0.00001 -0.00007 -0.00002 -0.00009 1.89874 A2 1.89390 0.00000 -0.00003 -0.00002 -0.00005 1.89385 A3 1.90521 0.00001 0.00006 0.00002 0.00008 1.90529 A4 1.89355 0.00000 -0.00005 0.00003 -0.00002 1.89353 A5 1.90480 0.00001 0.00006 0.00007 0.00012 1.90493 A6 1.96650 -0.00001 0.00002 -0.00007 -0.00005 1.96645 A7 1.90173 -0.00001 -0.00005 -0.00002 -0.00007 1.90166 A8 1.89651 -0.00001 -0.00002 -0.00001 -0.00003 1.89648 A9 1.90451 0.00001 0.00007 -0.00001 0.00006 1.90457 A10 1.90233 -0.00001 -0.00002 0.00000 -0.00002 1.90231 A11 1.89766 0.00001 0.00000 0.00005 0.00005 1.89771 A12 1.96038 0.00000 0.00002 -0.00001 0.00001 1.96039 A13 1.90131 -0.00002 -0.00007 -0.00009 -0.00015 1.90116 A14 1.90266 0.00000 0.00004 0.00005 0.00009 1.90275 A15 1.89690 0.00001 0.00006 -0.00002 0.00004 1.89693 A16 1.89603 0.00000 -0.00005 0.00005 0.00001 1.89604 A17 1.90485 0.00001 0.00003 0.00002 0.00005 1.90490 A18 1.96133 -0.00001 -0.00001 -0.00002 -0.00003 1.96130 A19 2.07561 -0.00001 -0.00029 -0.00012 -0.00041 2.07520 A20 2.10330 0.00000 0.00022 0.00009 0.00031 2.10361 A21 1.59053 0.00007 -0.00044 0.00083 0.00039 1.59092 A22 2.10360 0.00000 0.00013 0.00002 0.00015 2.10375 A23 1.58997 0.00004 -0.00069 0.00051 -0.00018 1.58978 A24 1.56641 -0.00003 -0.00047 -0.00093 -0.00139 1.56502 A25 1.96514 0.00001 -0.00007 -0.00006 -0.00013 1.96501 A26 1.96647 0.00001 -0.00007 -0.00011 -0.00018 1.96629 A27 2.00984 -0.00005 -0.00100 -0.00071 -0.00171 2.00813 A28 1.94999 -0.00003 -0.00003 -0.00020 -0.00023 1.94976 A29 1.77944 0.00003 0.00072 0.00063 0.00134 1.78078 A30 1.77739 0.00003 0.00054 0.00056 0.00110 1.77849 A31 3.10773 -0.00001 0.00003 0.00002 0.00005 3.10779 A32 3.15886 -0.00002 0.00001 -0.00005 -0.00004 3.15882 D1 -3.06580 -0.00001 -0.00026 0.00010 -0.00017 -3.06596 D2 0.99262 0.00001 -0.00011 0.00052 0.00041 0.99303 D3 -1.03573 0.00000 -0.00007 0.00037 0.00030 -1.03544 D4 -0.99252 -0.00001 -0.00028 0.00012 -0.00016 -0.99267 D5 3.06590 0.00001 -0.00012 0.00054 0.00042 3.06632 D6 1.03755 0.00000 -0.00009 0.00040 0.00031 1.03785 D7 1.11208 -0.00001 -0.00028 0.00016 -0.00013 1.11195 D8 -1.11269 0.00001 -0.00013 0.00058 0.00045 -1.11224 D9 -3.14105 0.00000 -0.00009 0.00043 0.00034 -3.14071 D10 0.95755 -0.00001 -0.00033 0.00133 0.00100 0.95855 D11 -3.09217 -0.00001 -0.00050 0.00096 0.00046 -3.09172 D12 -1.20610 0.00003 0.00045 0.00182 0.00228 -1.20382 D13 3.02975 -0.00001 -0.00035 0.00133 0.00098 3.03073 D14 -1.01998 -0.00001 -0.00052 0.00096 0.00044 -1.01954 D15 0.86610 0.00003 0.00043 0.00182 0.00225 0.86835 D16 -1.14662 -0.00001 -0.00036 0.00136 0.00100 -1.14562 D17 1.08685 -0.00001 -0.00054 0.00099 0.00045 1.08730 D18 2.97292 0.00003 0.00041 0.00186 0.00227 2.97519 D19 -3.02435 0.00001 -0.00034 0.00115 0.00081 -3.02354 D20 1.02608 0.00002 -0.00016 0.00149 0.00133 1.02741 D21 -0.86131 -0.00003 -0.00123 0.00058 -0.00064 -0.86196 D22 -0.95290 0.00001 -0.00037 0.00104 0.00067 -0.95223 D23 3.09753 0.00002 -0.00019 0.00139 0.00119 3.09873 D24 1.21014 -0.00003 -0.00126 0.00048 -0.00078 1.20936 D25 1.15151 0.00001 -0.00041 0.00111 0.00070 1.15220 D26 -1.08125 0.00002 -0.00024 0.00145 0.00122 -1.08003 D27 -2.96864 -0.00003 -0.00130 0.00054 -0.00076 -2.96940 D28 1.03664 0.00000 -0.00152 -0.00053 -0.00204 1.03460 D29 -3.11325 0.00000 -0.00165 -0.00056 -0.00222 -3.11547 D30 -1.09688 0.00000 -0.00126 -0.00038 -0.00164 -1.09853 D31 -1.03962 0.00000 -0.00119 -0.00045 -0.00164 -1.04125 D32 1.09368 0.00000 -0.00133 -0.00048 -0.00181 1.09187 D33 3.11005 0.00000 -0.00094 -0.00030 -0.00124 3.10881 D34 3.13995 0.00000 -0.00131 -0.00045 -0.00176 3.13820 D35 -1.00994 0.00000 -0.00144 -0.00049 -0.00193 -1.01187 D36 1.00643 0.00000 -0.00106 -0.00030 -0.00136 1.00507 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005526 0.001800 NO RMS Displacement 0.001714 0.001200 NO Predicted change in Energy=-2.589516D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007006 0.193234 1.495244 2 1 0 1.101344 0.200904 1.496423 3 1 0 -0.352754 1.226800 1.499070 4 1 0 -0.341380 -0.302609 2.419493 5 6 0 -1.945452 -0.445069 0.141590 6 1 0 -2.284237 0.594000 0.196976 7 1 0 -2.222625 -0.857641 -0.832433 8 1 0 -2.451232 -1.024509 0.934629 9 6 0 0.054995 -1.857959 0.136090 10 1 0 -0.238272 -2.250921 -0.841325 11 1 0 1.147422 -1.831163 0.194688 12 1 0 -0.324338 -2.532980 0.924085 13 6 0 0.340726 0.671400 -2.089760 14 1 0 1.379851 0.530875 -1.826068 15 1 0 -0.144087 1.601212 -1.826323 16 6 0 -0.341145 -0.299757 -2.789636 17 7 0 -0.937168 -1.149216 -3.349841 18 7 0 -0.472039 -0.482079 0.271399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094366 0.000000 3 H 1.094395 1.779571 0.000000 4 H 1.105201 1.785228 1.785049 0.000000 5 C 2.460061 3.396442 2.678542 2.789656 0.000000 6 H 2.663815 3.647637 2.413817 3.085155 1.094307 7 H 3.390231 4.194384 3.643792 3.797652 1.093509 8 H 2.800021 3.799743 3.128993 2.679073 1.104751 9 C 2.461097 2.680349 3.397016 2.791085 2.449097 10 H 3.390223 3.642950 4.193460 3.799932 2.672393 11 H 2.662739 2.413697 3.647339 3.082656 3.389682 12 H 2.805040 3.135962 3.803598 2.685347 2.756751 13 C 3.632116 3.696027 3.697173 4.663402 3.384085 14 H 3.609684 3.350431 3.813499 4.656406 3.985195 15 H 3.610822 3.814787 3.352904 4.657296 3.362271 16 C 4.327175 4.549916 4.552308 5.209129 3.344697 17 N 5.115514 5.428133 5.431292 5.861477 3.701695 18 N 1.477609 2.107767 2.107528 2.159534 1.479583 6 7 8 9 10 6 H 0.000000 7 H 1.780657 0.000000 8 H 1.786502 1.789585 0.000000 9 C 3.389369 2.669500 2.759254 0.000000 10 H 3.654808 2.424658 3.091164 1.093510 0.000000 11 H 4.202108 3.655126 3.761452 1.094326 1.780356 12 H 3.761369 3.081495 2.607542 1.104755 1.789870 13 C 3.482180 3.238766 4.451748 3.381376 3.230138 14 H 4.185957 3.986617 4.971706 3.363307 3.365476 15 H 3.112629 3.369584 4.454233 3.982030 3.977188 16 C 3.673453 2.771614 4.341415 3.338382 2.759265 17 N 4.175321 2.841612 4.545836 3.693023 2.827519 18 N 2.108921 2.103341 2.156690 1.479568 2.102761 11 12 13 14 15 11 H 0.000000 12 H 1.786238 0.000000 13 C 3.483143 4.449002 0.000000 14 H 3.117162 4.455873 1.081232 0.000000 15 H 4.187324 4.968780 1.081200 1.862259 0.000000 16 C 3.669772 4.333508 1.377650 2.140149 2.140207 17 N 4.168243 4.533961 2.556454 3.242402 3.242675 18 N 2.109163 2.157315 2.750667 2.975724 2.974574 16 17 18 16 C 0.000000 17 N 1.179260 0.000000 18 N 3.069252 3.711441 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8036580 1.4654008 1.3714330 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7720731435 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. SCF Done: E(UB3LYP) = -304.898033034 A.U. after 10 cycles Convg = 0.6227D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027593 0.000051128 -0.000008348 2 1 -0.000002924 0.000002257 -0.000003072 3 1 -0.000010355 -0.000001441 -0.000004821 4 1 -0.000007745 -0.000000718 0.000005770 5 6 -0.000014605 0.000007402 0.000016111 6 1 -0.000008977 -0.000004207 -0.000003192 7 1 0.000003176 -0.000003607 -0.000008556 8 1 0.000003776 -0.000016803 0.000003928 9 6 0.000017418 -0.000019632 0.000015704 10 1 0.000000115 -0.000006547 -0.000008864 11 1 0.000003900 0.000004500 0.000000470 12 1 0.000004202 0.000002223 0.000006237 13 6 0.000020116 0.000048227 0.000114852 14 1 0.000014650 -0.000005581 -0.000051616 15 1 -0.000020756 0.000008771 -0.000040149 16 6 -0.000024425 -0.000061376 -0.000055205 17 7 0.000029331 0.000042272 0.000031338 18 7 -0.000034490 -0.000046868 -0.000010588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114852 RMS 0.000027683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000092185 RMS 0.000018154 Search for a local minimum. Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.70D-07 DEPred=-2.59D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 8.06D-03 DXMaxT set to 1.75D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00232 0.00273 0.00312 0.00440 Eigenvalues --- 0.01731 0.02394 0.04370 0.04847 0.05364 Eigenvalues --- 0.05425 0.05442 0.05771 0.05797 0.05857 Eigenvalues --- 0.07863 0.08045 0.08332 0.10204 0.12114 Eigenvalues --- 0.15063 0.15542 0.15941 0.15999 0.16000 Eigenvalues --- 0.16012 0.16033 0.16187 0.16215 0.16369 Eigenvalues --- 0.17063 0.22245 0.28534 0.28870 0.32444 Eigenvalues --- 0.36900 0.37229 0.37230 0.37233 0.37233 Eigenvalues --- 0.37235 0.37241 0.37253 0.37367 0.37471 Eigenvalues --- 0.40625 0.52441 1.27357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.71457057D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28996 0.07707 -0.64010 0.23940 0.03368 Iteration 1 RMS(Cart)= 0.00123061 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06805 0.00000 0.00001 -0.00001 -0.00001 2.06805 R2 2.06811 0.00000 0.00001 -0.00001 0.00000 2.06811 R3 2.08853 0.00001 0.00002 0.00000 0.00002 2.08854 R4 2.79228 0.00002 0.00008 -0.00007 0.00001 2.79229 R5 2.06794 0.00000 0.00001 0.00000 0.00000 2.06794 R6 2.06643 0.00001 0.00002 0.00000 0.00002 2.06645 R7 2.08768 0.00001 0.00001 0.00000 0.00001 2.08769 R8 2.79601 0.00002 0.00009 -0.00009 0.00000 2.79600 R9 2.06643 0.00001 0.00001 0.00001 0.00001 2.06645 R10 2.06798 0.00000 0.00001 -0.00001 0.00000 2.06797 R11 2.08768 0.00000 0.00001 -0.00001 0.00000 2.08768 R12 2.79598 0.00003 0.00012 -0.00006 0.00005 2.79603 R13 2.04323 0.00001 -0.00001 -0.00001 -0.00002 2.04321 R14 2.04317 0.00001 0.00000 -0.00002 -0.00002 2.04315 R15 2.60338 0.00002 -0.00011 0.00008 -0.00003 2.60335 R16 5.19801 0.00002 0.00035 -0.00131 -0.00096 5.19705 R17 2.22848 -0.00006 0.00002 -0.00004 -0.00003 2.22845 A1 1.89874 0.00001 -0.00007 0.00005 -0.00002 1.89872 A2 1.89385 0.00000 -0.00003 0.00004 0.00000 1.89385 A3 1.90529 0.00000 0.00009 -0.00005 0.00004 1.90533 A4 1.89353 0.00000 -0.00004 0.00002 -0.00002 1.89352 A5 1.90493 -0.00001 0.00009 -0.00006 0.00003 1.90496 A6 1.96645 0.00000 -0.00004 0.00000 -0.00004 1.96641 A7 1.90166 0.00000 -0.00008 0.00002 -0.00006 1.90159 A8 1.89648 0.00000 -0.00002 0.00006 0.00003 1.89651 A9 1.90457 0.00001 0.00010 -0.00003 0.00008 1.90464 A10 1.90231 0.00000 -0.00003 0.00004 0.00001 1.90232 A11 1.89771 0.00000 0.00004 -0.00006 -0.00002 1.89769 A12 1.96039 -0.00001 -0.00002 -0.00002 -0.00004 1.96036 A13 1.90116 0.00000 -0.00010 0.00004 -0.00006 1.90110 A14 1.90275 0.00000 0.00003 0.00002 0.00005 1.90280 A15 1.89693 0.00000 0.00009 -0.00007 0.00002 1.89695 A16 1.89604 0.00000 -0.00003 0.00004 0.00001 1.89605 A17 1.90490 0.00000 0.00007 -0.00006 0.00002 1.90492 A18 1.96130 -0.00001 -0.00006 0.00003 -0.00003 1.96127 A19 2.07520 0.00002 -0.00027 0.00016 -0.00011 2.07509 A20 2.10361 -0.00001 0.00019 -0.00012 0.00007 2.10367 A21 1.59092 0.00009 0.00029 0.00054 0.00083 1.59175 A22 2.10375 -0.00001 0.00010 -0.00007 0.00003 2.10377 A23 1.58978 0.00007 0.00005 0.00026 0.00031 1.59010 A24 1.56502 0.00004 -0.00074 -0.00002 -0.00076 1.56426 A25 1.96501 0.00001 -0.00015 0.00004 -0.00011 1.96490 A26 1.96629 0.00001 -0.00016 0.00011 -0.00005 1.96624 A27 2.00813 -0.00004 -0.00064 -0.00080 -0.00144 2.00669 A28 1.94976 -0.00001 -0.00013 -0.00001 -0.00014 1.94963 A29 1.78078 0.00002 0.00066 0.00032 0.00098 1.78177 A30 1.77849 0.00002 0.00052 0.00037 0.00089 1.77938 A31 3.10779 -0.00001 -0.00008 -0.00005 -0.00013 3.10766 A32 3.15882 -0.00001 -0.00003 0.00002 -0.00001 3.15881 D1 -3.06596 0.00000 -0.00041 0.00017 -0.00024 -3.06621 D2 0.99303 0.00000 0.00002 0.00006 0.00008 0.99311 D3 -1.03544 0.00000 -0.00010 0.00006 -0.00004 -1.03548 D4 -0.99267 0.00000 -0.00040 0.00017 -0.00023 -0.99291 D5 3.06632 0.00000 0.00003 0.00006 0.00009 3.06641 D6 1.03785 0.00000 -0.00009 0.00006 -0.00003 1.03782 D7 1.11195 0.00000 -0.00041 0.00016 -0.00025 1.11170 D8 -1.11224 0.00000 0.00003 0.00005 0.00007 -1.11217 D9 -3.14071 0.00000 -0.00010 0.00005 -0.00005 -3.14076 D10 0.95855 -0.00001 0.00007 -0.00066 -0.00059 0.95796 D11 -3.09172 -0.00001 -0.00038 -0.00049 -0.00087 -3.09258 D12 -1.20382 0.00002 0.00049 0.00008 0.00057 -1.20325 D13 3.03073 -0.00001 0.00006 -0.00069 -0.00063 3.03009 D14 -1.01954 -0.00001 -0.00039 -0.00052 -0.00091 -1.02045 D15 0.86835 0.00002 0.00048 0.00005 0.00053 0.86888 D16 -1.14562 -0.00002 0.00003 -0.00070 -0.00066 -1.14628 D17 1.08730 -0.00001 -0.00041 -0.00053 -0.00094 1.08636 D18 2.97519 0.00001 0.00046 0.00004 0.00050 2.97569 D19 -3.02354 0.00001 -0.00004 -0.00026 -0.00030 -3.02384 D20 1.02741 0.00000 0.00040 -0.00039 0.00001 1.02742 D21 -0.86196 -0.00002 -0.00056 -0.00094 -0.00149 -0.86345 D22 -0.95223 0.00001 -0.00007 -0.00029 -0.00036 -0.95258 D23 3.09873 0.00001 0.00037 -0.00042 -0.00005 3.09868 D24 1.20936 -0.00002 -0.00059 -0.00096 -0.00155 1.20781 D25 1.15220 0.00001 -0.00010 -0.00025 -0.00035 1.15185 D26 -1.08003 0.00001 0.00034 -0.00039 -0.00005 -1.08008 D27 -2.96940 -0.00002 -0.00062 -0.00093 -0.00155 -2.97095 D28 1.03460 0.00001 -0.00116 0.00006 -0.00110 1.03350 D29 -3.11547 0.00001 -0.00124 -0.00011 -0.00135 -3.11682 D30 -1.09853 0.00001 -0.00098 0.00012 -0.00086 -1.09939 D31 -1.04125 -0.00001 -0.00091 -0.00012 -0.00103 -1.04228 D32 1.09187 -0.00001 -0.00098 -0.00030 -0.00128 1.09059 D33 3.10881 -0.00001 -0.00072 -0.00007 -0.00079 3.10801 D34 3.13820 0.00000 -0.00099 -0.00005 -0.00104 3.13715 D35 -1.01187 0.00000 -0.00107 -0.00022 -0.00129 -1.01316 D36 1.00507 0.00000 -0.00081 0.00000 -0.00081 1.00427 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.001231 0.001200 NO Predicted change in Energy=-1.467434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007335 0.193420 1.493999 2 1 0 1.101672 0.200901 1.494677 3 1 0 -0.352222 1.227057 1.497498 4 1 0 -0.340725 -0.301901 2.418661 5 6 0 -1.945937 -0.445424 0.141933 6 1 0 -2.284772 0.593611 0.197700 7 1 0 -2.223749 -0.857813 -0.831995 8 1 0 -2.451138 -1.025062 0.935204 9 6 0 0.054232 -1.858551 0.136004 10 1 0 -0.239806 -2.252151 -0.840930 11 1 0 1.146708 -1.831947 0.193745 12 1 0 -0.324653 -2.532906 0.924784 13 6 0 0.341118 0.672269 -2.088957 14 1 0 1.380385 0.532853 -1.825275 15 1 0 -0.144463 1.601762 -1.825844 16 6 0 -0.339801 -0.299564 -2.788791 17 7 0 -0.935133 -1.149590 -3.348845 18 7 0 -0.472437 -0.482443 0.270734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094364 0.000000 3 H 1.094395 1.779554 0.000000 4 H 1.105209 1.785235 1.785045 0.000000 5 C 2.459975 3.396407 2.678560 2.789408 0.000000 6 H 2.663512 3.647516 2.413603 3.084466 1.094309 7 H 3.390144 4.194366 3.643603 3.797576 1.093517 8 H 2.800185 3.799797 3.129483 2.679076 1.104757 9 C 2.461084 2.680386 3.397035 2.790998 2.449007 10 H 3.390249 3.643089 4.193540 3.799815 2.672296 11 H 2.662882 2.413902 3.647474 3.082815 3.389629 12 H 2.804830 3.135743 3.803431 2.685016 2.756628 13 C 3.630190 3.693652 3.694749 4.661816 3.384779 14 H 3.608055 3.348127 3.811124 4.655107 3.986396 15 H 3.609409 3.813283 3.350847 4.655994 3.362801 16 C 4.325024 4.547133 4.550056 5.207453 3.345159 17 N 5.113224 5.425137 5.429114 5.859695 3.701771 18 N 1.477616 2.107799 2.107556 2.159521 1.479582 6 7 8 9 10 6 H 0.000000 7 H 1.780625 0.000000 8 H 1.786530 1.789601 0.000000 9 C 3.389371 2.669774 2.758678 0.000000 10 H 3.654996 2.424930 3.090371 1.093517 0.000000 11 H 4.202190 3.655278 3.761027 1.094325 1.780322 12 H 3.761093 3.082008 2.606845 1.104755 1.789908 13 C 3.482855 3.240316 4.452323 3.381982 3.232225 14 H 4.186824 3.988776 4.972717 3.365131 3.369006 15 H 3.113201 3.370561 4.454699 3.982725 3.978919 16 C 3.674207 2.773076 4.341916 3.337683 2.759848 17 N 4.175914 2.842569 4.546082 3.691293 2.826440 18 N 2.108977 2.103333 2.156667 1.479596 2.102804 11 12 13 14 15 11 H 0.000000 12 H 1.786244 0.000000 13 C 3.482930 4.449611 0.000000 14 H 3.118225 4.457450 1.081222 0.000000 15 H 4.187627 4.969297 1.081191 1.862184 0.000000 16 C 3.667892 4.333439 1.377636 2.140169 2.140202 17 N 4.165288 4.533229 2.556425 3.242453 3.242627 18 N 2.109199 2.157319 2.750159 2.976076 2.974411 16 17 18 16 C 0.000000 17 N 1.179247 0.000000 18 N 3.067855 3.709519 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.8015572 1.4664454 1.3720469 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7906747940 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. SCF Done: E(UB3LYP) = -304.898033233 A.U. after 10 cycles Convg = 0.4879D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031291 0.000048362 0.000011242 2 1 -0.000002243 -0.000001416 -0.000006195 3 1 -0.000012465 -0.000002906 -0.000009364 4 1 -0.000002383 0.000001317 0.000002099 5 6 -0.000029091 0.000007694 -0.000010108 6 1 -0.000001265 -0.000004958 -0.000000435 7 1 0.000005576 -0.000010895 -0.000006860 8 1 0.000003498 -0.000007903 0.000002149 9 6 0.000030446 -0.000013250 0.000001113 10 1 0.000000081 0.000002351 -0.000008157 11 1 0.000003523 0.000007365 0.000003755 12 1 0.000000285 0.000004336 0.000002931 13 6 0.000033824 0.000065358 0.000106231 14 1 0.000022965 -0.000018627 -0.000046704 15 1 -0.000033053 0.000011863 -0.000036807 16 6 -0.000042642 -0.000068990 -0.000058537 17 7 0.000029164 0.000033966 0.000022686 18 7 -0.000037511 -0.000053668 0.000030961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106231 RMS 0.000029332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077153 RMS 0.000016606 Search for a local minimum. Step number 20 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.99D-07 DEPred=-1.47D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.37D-03 DXMaxT set to 1.75D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00186 0.00232 0.00277 0.00336 0.00448 Eigenvalues --- 0.01288 0.02553 0.04371 0.04766 0.05365 Eigenvalues --- 0.05429 0.05444 0.05772 0.05799 0.05859 Eigenvalues --- 0.08025 0.08241 0.08368 0.10225 0.11936 Eigenvalues --- 0.13645 0.15114 0.15948 0.16000 0.16001 Eigenvalues --- 0.16015 0.16063 0.16087 0.16240 0.16382 Eigenvalues --- 0.16426 0.21104 0.28642 0.28901 0.31932 Eigenvalues --- 0.36969 0.37230 0.37231 0.37232 0.37234 Eigenvalues --- 0.37238 0.37242 0.37257 0.37344 0.37431 Eigenvalues --- 0.40440 0.54171 1.25858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.35944588D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.61004 -0.41563 -0.49615 0.32054 -0.01879 Iteration 1 RMS(Cart)= 0.00088192 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06805 0.00000 -0.00001 0.00000 -0.00001 2.06804 R2 2.06811 0.00000 -0.00001 0.00000 -0.00001 2.06810 R3 2.08854 0.00000 0.00002 0.00000 0.00001 2.08855 R4 2.79229 0.00002 0.00000 0.00006 0.00007 2.79236 R5 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R6 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R7 2.08769 0.00000 0.00001 0.00000 0.00001 2.08770 R8 2.79600 0.00002 0.00001 0.00005 0.00006 2.79606 R9 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R10 2.06797 0.00000 -0.00001 0.00000 0.00000 2.06797 R11 2.08768 0.00000 0.00000 0.00000 0.00000 2.08769 R12 2.79603 0.00001 0.00003 0.00001 0.00004 2.79608 R13 2.04321 0.00002 -0.00002 0.00002 0.00001 2.04322 R14 2.04315 0.00001 -0.00002 0.00002 0.00000 2.04316 R15 2.60335 0.00005 -0.00002 0.00007 0.00005 2.60340 R16 5.19705 0.00002 -0.00063 0.00100 0.00036 5.19741 R17 2.22845 -0.00005 -0.00003 -0.00002 -0.00004 2.22841 A1 1.89872 0.00001 -0.00001 0.00002 0.00001 1.89873 A2 1.89385 0.00000 0.00000 0.00000 0.00000 1.89385 A3 1.90533 -0.00001 0.00002 -0.00003 -0.00001 1.90532 A4 1.89352 0.00000 0.00000 0.00000 0.00000 1.89352 A5 1.90496 -0.00001 0.00003 -0.00005 -0.00002 1.90494 A6 1.96641 0.00000 -0.00005 0.00005 0.00001 1.96642 A7 1.90159 0.00000 -0.00004 0.00002 -0.00002 1.90157 A8 1.89651 0.00000 0.00002 0.00000 0.00002 1.89653 A9 1.90464 0.00000 0.00004 0.00000 0.00004 1.90469 A10 1.90232 0.00000 0.00000 0.00000 0.00000 1.90232 A11 1.89769 -0.00001 0.00001 -0.00003 -0.00002 1.89767 A12 1.96036 0.00000 -0.00003 0.00001 -0.00002 1.96033 A13 1.90110 0.00000 -0.00005 0.00002 -0.00003 1.90107 A14 1.90280 0.00001 0.00003 0.00001 0.00004 1.90284 A15 1.89695 -0.00001 0.00000 -0.00003 -0.00003 1.89693 A16 1.89605 0.00000 0.00002 0.00001 0.00003 1.89608 A17 1.90492 0.00000 0.00002 0.00002 0.00003 1.90495 A18 1.96127 -0.00001 -0.00003 -0.00003 -0.00005 1.96121 A19 2.07509 0.00002 -0.00004 0.00019 0.00015 2.07524 A20 2.10367 -0.00002 0.00001 -0.00010 -0.00009 2.10358 A21 1.59175 0.00008 0.00088 0.00027 0.00115 1.59290 A22 2.10377 -0.00001 -0.00001 -0.00008 -0.00009 2.10368 A23 1.59010 0.00006 0.00057 0.00006 0.00063 1.59073 A24 1.56426 0.00004 -0.00050 -0.00037 -0.00086 1.56340 A25 1.96490 0.00001 -0.00009 0.00013 0.00004 1.96494 A26 1.96624 0.00001 -0.00007 0.00008 0.00001 1.96625 A27 2.00669 -0.00002 -0.00070 -0.00052 -0.00121 2.00548 A28 1.94963 -0.00001 -0.00014 0.00009 -0.00005 1.94957 A29 1.78177 0.00000 0.00056 0.00012 0.00067 1.78244 A30 1.77938 0.00001 0.00053 0.00009 0.00062 1.78000 A31 3.10766 0.00000 -0.00010 0.00002 -0.00008 3.10757 A32 3.15881 0.00000 -0.00004 0.00003 -0.00002 3.15879 D1 -3.06621 0.00000 -0.00013 -0.00003 -0.00016 -3.06637 D2 0.99311 0.00000 0.00020 -0.00033 -0.00013 0.99298 D3 -1.03548 0.00000 0.00004 -0.00015 -0.00011 -1.03559 D4 -0.99291 0.00000 -0.00011 -0.00005 -0.00017 -0.99307 D5 3.06641 0.00000 0.00022 -0.00035 -0.00013 3.06628 D6 1.03782 0.00000 0.00006 -0.00017 -0.00011 1.03772 D7 1.11170 0.00000 -0.00012 -0.00005 -0.00017 1.11153 D8 -1.11217 0.00000 0.00021 -0.00035 -0.00014 -1.11231 D9 -3.14076 0.00000 0.00005 -0.00016 -0.00011 -3.14087 D10 0.95796 -0.00001 0.00003 -0.00004 0.00000 0.95796 D11 -3.09258 0.00000 -0.00026 0.00025 0.00000 -3.09259 D12 -1.20325 0.00001 0.00057 0.00044 0.00101 -1.20224 D13 3.03009 -0.00001 0.00001 -0.00003 -0.00002 3.03008 D14 -1.02045 0.00000 -0.00028 0.00026 -0.00001 -1.02047 D15 0.86888 0.00001 0.00055 0.00045 0.00100 0.86988 D16 -1.14628 -0.00001 0.00000 -0.00004 -0.00004 -1.14632 D17 1.08636 0.00000 -0.00029 0.00025 -0.00004 1.08632 D18 2.97569 0.00001 0.00053 0.00044 0.00097 2.97667 D19 -3.02384 0.00001 -0.00001 0.00039 0.00038 -3.02346 D20 1.02742 0.00000 0.00029 0.00008 0.00036 1.02778 D21 -0.86345 -0.00001 -0.00055 -0.00013 -0.00068 -0.86413 D22 -0.95258 0.00001 -0.00006 0.00041 0.00035 -0.95223 D23 3.09868 0.00000 0.00024 0.00009 0.00034 3.09901 D24 1.20781 -0.00001 -0.00060 -0.00011 -0.00071 1.20710 D25 1.15185 0.00002 -0.00003 0.00041 0.00038 1.15223 D26 -1.08008 0.00000 0.00027 0.00010 0.00037 -1.07971 D27 -2.97095 -0.00001 -0.00057 -0.00011 -0.00068 -2.97162 D28 1.03350 0.00001 -0.00040 0.00006 -0.00034 1.03316 D29 -3.11682 0.00002 -0.00052 0.00002 -0.00050 -3.11731 D30 -1.09939 0.00001 -0.00030 0.00018 -0.00012 -1.09951 D31 -1.04228 -0.00001 -0.00041 -0.00014 -0.00055 -1.04284 D32 1.09059 -0.00001 -0.00053 -0.00018 -0.00071 1.08988 D33 3.10801 -0.00001 -0.00031 -0.00002 -0.00033 3.10768 D34 3.13715 0.00000 -0.00040 -0.00005 -0.00045 3.13671 D35 -1.01316 0.00000 -0.00051 -0.00010 -0.00061 -1.01376 D36 1.00427 0.00000 -0.00030 0.00007 -0.00023 1.00404 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-9.622477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007533 0.193518 1.493235 2 1 0 1.101869 0.200816 1.493514 3 1 0 -0.351860 1.227209 1.496342 4 1 0 -0.340281 -0.301292 2.418270 5 6 0 -1.946378 -0.445889 0.142207 6 1 0 -2.285225 0.593158 0.197662 7 1 0 -2.224566 -0.858686 -0.831455 8 1 0 -2.451247 -1.025223 0.935918 9 6 0 0.053736 -1.859089 0.136072 10 1 0 -0.240423 -2.252928 -0.840742 11 1 0 1.146220 -1.832607 0.193696 12 1 0 -0.325194 -2.533131 0.925099 13 6 0 0.341603 0.673144 -2.088551 14 1 0 1.381129 0.534356 -1.825543 15 1 0 -0.144277 1.602621 -1.825928 16 6 0 -0.339042 -0.299120 -2.788105 17 7 0 -0.934185 -1.149467 -3.347823 18 7 0 -0.472798 -0.482868 0.270436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094360 0.000000 3 H 1.094389 1.779555 0.000000 4 H 1.105216 1.785240 1.785049 0.000000 5 C 2.460058 3.396479 2.678699 2.789430 0.000000 6 H 2.663636 3.647680 2.413812 3.084469 1.094308 7 H 3.390218 4.194424 3.643710 3.797621 1.093529 8 H 2.800273 3.799831 3.129688 2.679108 1.104761 9 C 2.461142 2.680381 3.397068 2.791130 2.449006 10 H 3.390285 3.642988 4.193535 3.800002 2.672426 11 H 2.662817 2.413774 3.647410 3.082748 3.389661 12 H 2.805014 3.135933 3.803575 2.685310 2.756400 13 C 3.629164 3.692193 3.693147 4.661108 3.385760 14 H 3.607939 3.347443 3.810278 4.655266 3.988135 15 H 3.609080 3.812693 3.349851 4.655805 3.364151 16 C 4.323503 4.545154 4.548223 5.206376 3.345415 17 N 5.111387 5.422852 5.427119 5.858323 3.701333 18 N 1.477651 2.107823 2.107566 2.159565 1.479611 6 7 8 9 10 6 H 0.000000 7 H 1.780621 0.000000 8 H 1.786545 1.789616 0.000000 9 C 3.389401 2.669751 2.758627 0.000000 10 H 3.655092 2.425039 3.090553 1.093529 0.000000 11 H 4.202281 3.655359 3.760921 1.094323 1.780313 12 H 3.760927 3.081698 2.606531 1.104756 1.789943 13 C 3.483301 3.242224 4.453299 3.382901 3.233833 14 H 4.187955 3.991217 4.974440 3.367266 3.371679 15 H 3.114095 3.372627 4.455947 3.983978 3.980589 16 C 3.674043 2.774310 4.342463 3.337452 2.760311 17 N 4.175226 2.842841 4.546135 3.690132 2.825665 18 N 2.109033 2.103353 2.156681 1.479620 2.102814 11 12 13 14 15 11 H 0.000000 12 H 1.786265 0.000000 13 C 3.483511 4.450495 0.000000 14 H 3.120100 4.459490 1.081226 0.000000 15 H 4.188682 4.970445 1.081193 1.862271 0.000000 16 C 3.667251 4.333461 1.377661 2.140140 2.140172 17 N 4.163787 4.532467 2.556425 3.242418 3.242546 18 N 2.109242 2.157301 2.750352 2.977401 2.975220 16 17 18 16 C 0.000000 17 N 1.179224 0.000000 18 N 3.066974 3.707969 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7993590 1.4671887 1.3724104 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 85 basis functions, 138 primitive gaussians, 85 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 293.7952256109 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 85 RedAO= T NBF= 85 NBsUse= 85 1.00D-06 NBFU= 85 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 and R2 ints in memory in canonical form, NReq=14458561. SCF Done: E(UB3LYP) = -304.898033385 A.U. after 10 cycles Convg = 0.4547D-08 -V/T = 2.0091 = 0.0000 = 0.0000 = 0.5000 = 0.7639 S= 0.5069 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7639, after 0.7501 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014221 0.000033627 0.000005313 2 1 -0.000002473 -0.000001207 -0.000008748 3 1 -0.000013305 -0.000000408 -0.000008953 4 1 -0.000000467 0.000002268 -0.000002644 5 6 -0.000013694 0.000007166 -0.000016709 6 1 0.000002972 -0.000004123 0.000001910 7 1 0.000010654 -0.000008163 -0.000004044 8 1 0.000004589 -0.000005946 -0.000000493 9 6 0.000021675 -0.000003818 -0.000006876 10 1 -0.000000858 0.000004948 -0.000003121 11 1 0.000002489 0.000011361 0.000005480 12 1 0.000004790 0.000001273 0.000000084 13 6 0.000030086 0.000054165 0.000065715 14 1 0.000018919 -0.000015333 -0.000028270 15 1 -0.000028465 0.000009901 -0.000020306 16 6 -0.000037346 -0.000047791 -0.000041145 17 7 0.000017655 0.000011332 0.000009169 18 7 -0.000031441 -0.000049252 0.000053638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065715 RMS 0.000022081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049689 RMS 0.000011429 Search for a local minimum. Step number 21 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.52D-07 DEPred=-9.62D-08 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.50D-03 DXMaxT set to 1.75D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00196 0.00234 0.00307 0.00337 0.00451 Eigenvalues --- 0.00979 0.02841 0.04368 0.04815 0.05368 Eigenvalues --- 0.05423 0.05447 0.05774 0.05799 0.05871 Eigenvalues --- 0.07810 0.08034 0.08382 0.09515 0.10772 Eigenvalues --- 0.12239 0.15126 0.15942 0.16000 0.16007 Eigenvalues --- 0.16014 0.16021 0.16108 0.16279 0.16372 Eigenvalues --- 0.16403 0.19340 0.28647 0.28691 0.32400 Eigenvalues --- 0.37029 0.37230 0.37231 0.37232 0.37234 Eigenvalues --- 0.37240 0.37243 0.37262 0.37340 0.37400 Eigenvalues --- 0.40221 0.52579 1.24843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.22009869D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.31121 -1.58127 -0.15205 0.58378 -0.16167 Iteration 1 RMS(Cart)= 0.00068626 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06804 0.00000 0.00000 0.00000 -0.00001 2.06803 R2 2.06810 0.00000 -0.00001 0.00001 0.00000 2.06809 R3 2.08855 0.00000 0.00001 -0.00001 0.00000 2.08856 R4 2.79236 0.00000 0.00008 -0.00010 -0.00002 2.79233 R5 2.06794 0.00000 0.00000 0.00000 0.00000 2.06794 R6 2.06647 0.00000 0.00001 0.00000 0.00002 2.06649 R7 2.08770 0.00000 0.00001 0.00000 0.00000 2.08770 R8 2.79606 0.00000 0.00006 -0.00012 -0.00006 2.79600 R9 2.06647 0.00000 0.00002 0.00000 0.00003 2.06650 R10 2.06797 0.00000 0.00000 -0.00001 -0.00001 2.06796 R11 2.08769 0.00000 0.00000 0.00001 0.00001 2.08769 R12 2.79608 0.00000 0.00003 -0.00005 -0.00002 2.79605 R13 2.04322 0.00002 0.00003 0.00001 0.00003 2.04326 R14 2.04316 0.00001 0.00002 0.00000 0.00002 2.04318 R15 2.60340 0.00005 0.00012 0.00001 0.00013 2.60353 R16 5.19741 0.00002 0.00102 0.00030 0.00132 5.19873 R17 2.22841 -0.00002 -0.00005 0.00000 -0.00005 2.22836 A1 1.89873 0.00001 0.00005 0.00002 0.00007 1.89880 A2 1.89385 0.00001 0.00002 0.00000 0.00002 1.89388 A3 1.90532 -0.00001 -0.00004 -0.00005 -0.00009 1.90523 A4 1.89352 0.00001 0.00001 0.00002 0.00003 1.89355 A5 1.90494 -0.00001 -0.00008 0.00002 -0.00006 1.90487 A6 1.96642 0.00000 0.00005 -0.00002 0.00003 1.96646 A7 1.90157 0.00001 0.00002 0.00002 0.00003 1.90160 A8 1.89653 0.00000 0.00002 0.00001 0.00003 1.89656 A9 1.90469 -0.00001 0.00002 -0.00005 -0.00003 1.90466 A10 1.90232 0.00001 0.00001 0.00003 0.00004 1.90235 A11 1.89767 -0.00001 -0.00005 -0.00004 -0.00008 1.89759 A12 1.96033 0.00000 -0.00002 0.00003 0.00001 1.96035 A13 1.90107 0.00001 0.00004 -0.00001 0.00003 1.90110 A14 1.90284 0.00000 0.00001 -0.00001 0.00001 1.90284 A15 1.89693 -0.00001 -0.00005 -0.00001 -0.00006 1.89686 A16 1.89608 0.00000 0.00003 -0.00001 0.00002 1.89610 A17 1.90495 -0.00001 0.00002 -0.00005 -0.00004 1.90491 A18 1.96121 0.00000 -0.00005 0.00009 0.00004 1.96126 A19 2.07524 0.00002 0.00034 0.00003 0.00036 2.07561 A20 2.10358 -0.00001 -0.00022 -0.00001 -0.00023 2.10335 A21 1.59290 0.00004 0.00094 0.00020 0.00114 1.59404 A22 2.10368 -0.00001 -0.00016 -0.00001 -0.00017 2.10351 A23 1.59073 0.00003 0.00057 0.00003 0.00061 1.59133 A24 1.56340 0.00003 -0.00046 -0.00030 -0.00076 1.56264 A25 1.96494 0.00001 0.00014 0.00006 0.00019 1.96513 A26 1.96625 0.00001 0.00011 0.00013 0.00024 1.96649 A27 2.00548 -0.00001 -0.00077 -0.00030 -0.00107 2.00441 A28 1.94957 0.00000 0.00007 0.00006 0.00013 1.94970 A29 1.78244 -0.00001 0.00022 -0.00001 0.00021 1.78264 A30 1.78000 0.00000 0.00023 0.00004 0.00028 1.78028 A31 3.10757 0.00001 -0.00007 0.00007 0.00000 3.10758 A32 3.15879 0.00000 0.00002 -0.00002 0.00000 3.15879 D1 -3.06637 0.00001 -0.00010 0.00061 0.00051 -3.06586 D2 0.99298 0.00000 -0.00040 0.00037 -0.00003 0.99295 D3 -1.03559 0.00000 -0.00025 0.00043 0.00018 -1.03541 D4 -0.99307 0.00001 -0.00011 0.00061 0.00050 -0.99257 D5 3.06628 -0.00001 -0.00042 0.00038 -0.00004 3.06624 D6 1.03772 0.00000 -0.00027 0.00043 0.00017 1.03788 D7 1.11153 0.00001 -0.00013 0.00065 0.00052 1.11205 D8 -1.11231 0.00000 -0.00043 0.00041 -0.00002 -1.11233 D9 -3.14087 0.00000 -0.00028 0.00047 0.00019 -3.14068 D10 0.95796 -0.00001 -0.00037 -0.00039 -0.00076 0.95720 D11 -3.09259 0.00001 -0.00005 -0.00011 -0.00016 -3.09275 D12 -1.20224 0.00000 0.00035 -0.00005 0.00030 -1.20194 D13 3.03008 -0.00001 -0.00037 -0.00042 -0.00078 3.02929 D14 -1.02047 0.00000 -0.00005 -0.00014 -0.00019 -1.02065 D15 0.86988 0.00000 0.00035 -0.00008 0.00027 0.87015 D16 -1.14632 -0.00001 -0.00040 -0.00038 -0.00079 -1.14711 D17 1.08632 0.00000 -0.00008 -0.00011 -0.00019 1.08613 D18 2.97667 0.00000 0.00032 -0.00005 0.00027 2.97693 D19 -3.02346 0.00001 0.00023 0.00041 0.00064 -3.02282 D20 1.02778 -0.00001 -0.00010 0.00017 0.00007 1.02785 D21 -0.86413 0.00000 -0.00049 0.00015 -0.00034 -0.86448 D22 -0.95223 0.00001 0.00025 0.00036 0.00062 -0.95162 D23 3.09901 -0.00001 -0.00008 0.00013 0.00005 3.09906 D24 1.20710 0.00000 -0.00047 0.00010 -0.00036 1.20673 D25 1.15223 0.00001 0.00028 0.00037 0.00065 1.15288 D26 -1.07971 -0.00001 -0.00006 0.00014 0.00008 -1.07963 D27 -2.97162 0.00000 -0.00045 0.00011 -0.00033 -2.97196 D28 1.03316 0.00001 0.00034 0.00034 0.00068 1.03384 D29 -3.11731 0.00001 0.00023 0.00024 0.00047 -3.11684 D30 -1.09951 0.00001 0.00047 0.00031 0.00078 -1.09874 D31 -1.04284 -0.00001 -0.00005 0.00031 0.00025 -1.04258 D32 1.08988 -0.00001 -0.00016 0.00021 0.00005 1.08992 D33 3.10768 -0.00001 0.00007 0.00028 0.00035 3.10803 D34 3.13671 0.00000 0.00011 0.00033 0.00044 3.13714 D35 -1.01376 0.00000 0.00001 0.00022 0.00023 -1.01353 D36 1.00404 0.00000 0.00024 0.00029 0.00053 1.00457 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001741 0.001800 YES RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-5.732318D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,18) 1.4777 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0943 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,8) 1.1048 -DE/DX = 0.0 ! ! R8 R(5,18) 1.4796 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0943 -DE/DX = 0.0 ! ! R11 R(9,12) 1.1048 -DE/DX = 0.0 ! ! R12 R(9,18) 1.4796 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0812 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0812 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3777 -DE/DX = 0.0 ! ! R16 R(13,18) 2.7504 -DE/DX = 0.0 ! ! R17 R(16,17) 1.1792 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.7893 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5098 -DE/DX = 0.0 ! ! A3 A(2,1,18) 109.1669 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4907 -DE/DX = 0.0 ! ! A5 A(3,1,18) 109.1448 -DE/DX = 0.0 ! ! A6 A(4,1,18) 112.6677 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.9521 -DE/DX = 0.0 ! ! A8 A(6,5,8) 108.6631 -DE/DX = 0.0 ! ! A9 A(6,5,18) 109.1305 -DE/DX = 0.0 ! ! A10 A(7,5,8) 108.9947 -DE/DX = 0.0 ! ! A11 A(7,5,18) 108.7287 -DE/DX = 0.0 ! ! A12 A(8,5,18) 112.3189 -DE/DX = 0.0 ! ! A13 A(10,9,11) 108.9232 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.0246 -DE/DX = 0.0 ! ! A15 A(10,9,18) 108.6858 -DE/DX = 0.0 ! ! A16 A(11,9,12) 108.6374 -DE/DX = 0.0 ! ! A17 A(11,9,18) 109.1456 -DE/DX = 0.0 ! ! A18 A(12,9,18) 112.3693 -DE/DX = 0.0 ! ! A19 A(14,13,15) 118.9028 -DE/DX = 0.0 ! ! A20 A(14,13,16) 120.5262 -DE/DX = 0.0 ! ! A21 A(14,13,18) 91.2663 -DE/DX = 0.0 ! ! A22 A(15,13,16) 120.532 -DE/DX = 0.0 ! ! A23 A(15,13,18) 91.1419 -DE/DX = 0.0 ! ! A24 A(16,13,18) 89.5762 -DE/DX = 0.0 ! ! A25 A(1,18,5) 112.5826 -DE/DX = 0.0 ! ! A26 A(1,18,9) 112.6579 -DE/DX = 0.0 ! ! A27 A(1,18,13) 114.9056 -DE/DX = 0.0 ! ! A28 A(5,18,9) 111.7022 -DE/DX = 0.0 ! ! A29 A(5,18,13) 102.1261 -DE/DX = 0.0 ! ! A30 A(9,18,13) 101.9865 -DE/DX = 0.0 ! ! A31 L(13,16,17,7,-1) 178.0509 -DE/DX = 0.0 ! ! A32 L(13,16,17,7,-2) 180.9855 -DE/DX = 0.0 ! ! D1 D(2,1,18,5) -175.6902 -DE/DX = 0.0 ! ! D2 D(2,1,18,9) 56.8935 -DE/DX = 0.0 ! ! D3 D(2,1,18,13) -59.3347 -DE/DX = 0.0 ! ! D4 D(3,1,18,5) -56.8988 -DE/DX = 0.0 ! ! D5 D(3,1,18,9) 175.6849 -DE/DX = 0.0 ! ! D6 D(3,1,18,13) 59.4567 -DE/DX = 0.0 ! ! D7 D(4,1,18,5) 63.6858 -DE/DX = 0.0 ! ! D8 D(4,1,18,9) -63.7305 -DE/DX = 0.0 ! ! D9 D(4,1,18,13) -179.9587 -DE/DX = 0.0 ! ! D10 D(6,5,18,1) 54.8869 -DE/DX = 0.0 ! ! D11 D(6,5,18,9) -177.1921 -DE/DX = 0.0 ! ! D12 D(6,5,18,13) -68.8833 -DE/DX = 0.0 ! ! D13 D(7,5,18,1) 173.6107 -DE/DX = 0.0 ! ! D14 D(7,5,18,9) -58.4684 -DE/DX = 0.0 ! ! D15 D(7,5,18,13) 49.8405 -DE/DX = 0.0 ! ! D16 D(8,5,18,1) -65.6794 -DE/DX = 0.0 ! ! D17 D(8,5,18,9) 62.2415 -DE/DX = 0.0 ! ! D18 D(8,5,18,13) 170.5504 -DE/DX = 0.0 ! ! D19 D(10,9,18,1) -173.2317 -DE/DX = 0.0 ! ! D20 D(10,9,18,5) 58.8876 -DE/DX = 0.0 ! ! D21 D(10,9,18,13) -49.5111 -DE/DX = 0.0 ! ! D22 D(11,9,18,1) -54.559 -DE/DX = 0.0 ! ! D23 D(11,9,18,5) 177.5603 -DE/DX = 0.0 ! ! D24 D(11,9,18,13) 69.1616 -DE/DX = 0.0 ! ! D25 D(12,9,18,1) 66.0178 -DE/DX = 0.0 ! ! D26 D(12,9,18,5) -61.8629 -DE/DX = 0.0 ! ! D27 D(12,9,18,13) -170.2615 -DE/DX = 0.0 ! ! D28 D(14,13,18,1) 59.1955 -DE/DX = 0.0 ! ! D29 D(14,13,18,5) -178.609 -DE/DX = 0.0 ! ! D30 D(14,13,18,9) -62.9973 -DE/DX = 0.0 ! ! D31 D(15,13,18,1) -59.7502 -DE/DX = 0.0 ! ! D32 D(15,13,18,5) 62.4454 -DE/DX = 0.0 ! ! D33 D(15,13,18,9) 178.0571 -DE/DX = 0.0 ! ! D34 D(16,13,18,1) 179.72 -DE/DX = 0.0 ! ! D35 D(16,13,18,5) -58.0844 -DE/DX = 0.0 ! ! D36 D(16,13,18,9) 57.5272 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007533 0.193518 1.493235 2 1 0 1.101869 0.200816 1.493514 3 1 0 -0.351860 1.227209 1.496342 4 1 0 -0.340281 -0.301292 2.418270 5 6 0 -1.946378 -0.445889 0.142207 6 1 0 -2.285225 0.593158 0.197662 7 1 0 -2.224566 -0.858686 -0.831455 8 1 0 -2.451247 -1.025223 0.935918 9 6 0 0.053736 -1.859089 0.136072 10 1 0 -0.240423 -2.252928 -0.840742 11 1 0 1.146220 -1.832607 0.193696 12 1 0 -0.325194 -2.533131 0.925099 13 6 0 0.341603 0.673144 -2.088551 14 1 0 1.381129 0.534356 -1.825543 15 1 0 -0.144277 1.602621 -1.825928 16 6 0 -0.339042 -0.299120 -2.788105 17 7 0 -0.934185 -1.149467 -3.347823 18 7 0 -0.472798 -0.482868 0.270436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094360 0.000000 3 H 1.094389 1.779555 0.000000 4 H 1.105216 1.785240 1.785049 0.000000 5 C 2.460058 3.396479 2.678699 2.789430 0.000000 6 H 2.663636 3.647680 2.413812 3.084469 1.094308 7 H 3.390218 4.194424 3.643710 3.797621 1.093529 8 H 2.800273 3.799831 3.129688 2.679108 1.104761 9 C 2.461142 2.680381 3.397068 2.791130 2.449006 10 H 3.390285 3.642988 4.193535 3.800002 2.672426 11 H 2.662817 2.413774 3.647410 3.082748 3.389661 12 H 2.805014 3.135933 3.803575 2.685310 2.756400 13 C 3.629164 3.692193 3.693147 4.661108 3.385760 14 H 3.607939 3.347443 3.810278 4.655266 3.988135 15 H 3.609080 3.812693 3.349851 4.655805 3.364151 16 C 4.323503 4.545154 4.548223 5.206376 3.345415 17 N 5.111387 5.422852 5.427119 5.858323 3.701333 18 N 1.477651 2.107823 2.107566 2.159565 1.479611 6 7 8 9 10 6 H 0.000000 7 H 1.780621 0.000000 8 H 1.786545 1.789616 0.000000 9 C 3.389401 2.669751 2.758627 0.000000 10 H 3.655092 2.425039 3.090553 1.093529 0.000000 11 H 4.202281 3.655359 3.760921 1.094323 1.780313 12 H 3.760927 3.081698 2.606531 1.104756 1.789943 13 C 3.483301 3.242224 4.453299 3.382901 3.233833 14 H 4.187955 3.991217 4.974440 3.367266 3.371679 15 H 3.114095 3.372627 4.455947 3.983978 3.980589 16 C 3.674043 2.774310 4.342463 3.337452 2.760311 17 N 4.175226 2.842841 4.546135 3.690132 2.825665 18 N 2.109033 2.103353 2.156681 1.479620 2.102814 11 12 13 14 15 11 H 0.000000 12 H 1.786265 0.000000 13 C 3.483511 4.450495 0.000000 14 H 3.120100 4.459490 1.081226 0.000000 15 H 4.188682 4.970445 1.081193 1.862271 0.000000 16 C 3.667251 4.333461 1.377661 2.140140 2.140172 17 N 4.163787 4.532467 2.556425 3.242418 3.242546 18 N 2.109242 2.157301 2.750352 2.977401 2.975220 16 17 18 16 C 0.000000 17 N 1.179224 0.000000 18 N 3.066974 3.707969 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(2) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 3.7993590 1.4671887 1.3724104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.26851 -14.24158 -10.15449 -10.15096 -10.14879 Alpha occ. eigenvalues -- -10.14400 -10.14348 -0.92858 -0.91090 -0.74784 Alpha occ. eigenvalues -- -0.71529 -0.71097 -0.60053 -0.50551 -0.47493 Alpha occ. eigenvalues -- -0.47386 -0.47283 -0.45947 -0.40539 -0.40088 Alpha occ. eigenvalues -- -0.38075 -0.37603 -0.37061 -0.35819 -0.34062 Alpha occ. eigenvalues -- -0.31423 -0.24502 -0.19201 Alpha virt. eigenvalues -- 0.04717 0.08658 0.10886 0.14622 0.14637 Alpha virt. eigenvalues -- 0.15575 0.16543 0.16968 0.17191 0.17873 Alpha virt. eigenvalues -- 0.19736 0.20167 0.23457 0.23929 0.25569 Alpha virt. eigenvalues -- 0.26015 0.28278 0.43583 0.63848 0.64128 Alpha virt. eigenvalues -- 0.64880 0.67141 0.67353 0.71709 0.77457 Alpha virt. eigenvalues -- 0.78315 0.80334 0.84164 0.85986 0.88019 Alpha virt. eigenvalues -- 0.91651 0.96496 0.97262 0.97441 0.98310 Alpha virt. eigenvalues -- 1.01314 1.03344 1.04773 1.06091 1.08016 Alpha virt. eigenvalues -- 1.08719 1.10449 1.13899 1.15995 1.19360 Alpha virt. eigenvalues -- 1.21727 1.27777 1.29638 1.44743 1.53017 Alpha virt. eigenvalues -- 1.54751 1.58097 1.79640 1.92820 1.94596 Alpha virt. eigenvalues -- 2.69314 2.95642 Beta occ. eigenvalues -- -14.26530 -14.23501 -10.15162 -10.15102 -10.14409 Beta occ. eigenvalues -- -10.14360 -10.14345 -0.92437 -0.90015 -0.72127 Beta occ. eigenvalues -- -0.71450 -0.71058 -0.59859 -0.49715 -0.47358 Beta occ. eigenvalues -- -0.47288 -0.46901 -0.45276 -0.40484 -0.40026 Beta occ. eigenvalues -- -0.38067 -0.37168 -0.36979 -0.33452 -0.32890 Beta occ. eigenvalues -- -0.30989 -0.21283 Beta virt. eigenvalues -- -0.08133 0.04965 0.08824 0.13854 0.14660 Beta virt. eigenvalues -- 0.15423 0.15828 0.16773 0.17091 0.17254 Beta virt. eigenvalues -- 0.18105 0.19820 0.20187 0.23468 0.24383 Beta virt. eigenvalues -- 0.25869 0.26222 0.28929 0.44089 0.63980 Beta virt. eigenvalues -- 0.64118 0.65735 0.67231 0.67657 0.71731 Beta virt. eigenvalues -- 0.78266 0.79283 0.81858 0.84734 0.86751 Beta virt. eigenvalues -- 0.87996 0.91788 0.97026 0.97396 0.97959 Beta virt. eigenvalues -- 0.98543 1.01672 1.03509 1.04901 1.06245 Beta virt. eigenvalues -- 1.08032 1.08915 1.10500 1.14117 1.16005 Beta virt. eigenvalues -- 1.19960 1.23868 1.28417 1.31063 1.45146 Beta virt. eigenvalues -- 1.53208 1.54861 1.58507 1.81389 1.92838 Beta virt. eigenvalues -- 1.94587 2.69850 2.97062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.204753 0.366057 0.366038 0.326803 -0.081162 -0.002599 2 H 0.366057 0.521625 -0.022690 -0.037937 0.004146 0.000069 3 H 0.366038 -0.022690 0.521775 -0.038001 -0.002300 0.004667 4 H 0.326803 -0.037937 -0.038001 0.613845 -0.003494 -0.001057 5 C -0.081162 0.004146 -0.002300 -0.003494 5.232823 0.364845 6 H -0.002599 0.000069 0.004667 -0.001057 0.364845 0.524976 7 H 0.003884 -0.000085 0.000080 -0.000285 0.358003 -0.021180 8 H -0.003365 -0.000236 -0.000987 0.008456 0.330145 -0.037152 9 C -0.080845 -0.002309 0.004139 -0.003458 -0.081516 0.004168 10 H 0.003873 0.000081 -0.000084 -0.000286 -0.002712 0.000079 11 H -0.002632 0.004657 0.000070 -0.001049 0.004168 -0.000101 12 H -0.003296 -0.000971 -0.000236 0.008348 -0.003766 -0.000226 13 C 0.000182 -0.000085 -0.000087 0.000098 -0.000132 -0.000172 14 H 0.000080 0.000170 -0.000012 -0.000002 0.000021 -0.000005 15 H 0.000078 -0.000012 0.000168 -0.000002 0.000386 0.000350 16 C -0.000015 0.000017 0.000017 -0.000006 -0.003271 0.000134 17 N -0.000001 0.000000 0.000000 0.000000 -0.001738 0.000010 18 N 0.287645 -0.032124 -0.032169 -0.045030 0.283707 -0.031605 7 8 9 10 11 12 1 C 0.003884 -0.003365 -0.080845 0.003873 -0.002632 -0.003296 2 H -0.000085 -0.000236 -0.002309 0.000081 0.004657 -0.000971 3 H 0.000080 -0.000987 0.004139 -0.000084 0.000070 -0.000236 4 H -0.000285 0.008456 -0.003458 -0.000286 -0.001049 0.008348 5 C 0.358003 0.330145 -0.081516 -0.002712 0.004168 -0.003766 6 H -0.021180 -0.037152 0.004168 0.000079 -0.000101 -0.000226 7 H 0.491944 -0.036202 -0.002716 0.004741 0.000079 -0.001223 8 H -0.036202 0.608644 -0.003739 -0.001212 -0.000226 0.009465 9 C -0.002716 -0.003739 5.233498 0.357534 0.364843 0.330170 10 H 0.004741 -0.001212 0.357534 0.491806 -0.021182 -0.036228 11 H 0.000079 -0.000226 0.364843 -0.021182 0.524939 -0.037097 12 H -0.001223 0.009465 0.330170 -0.036228 -0.037097 0.608637 13 C -0.001668 0.000188 -0.000119 -0.001720 -0.000169 0.000189 14 H 0.000031 -0.000001 0.000384 -0.000128 0.000342 -0.000007 15 H -0.000128 -0.000007 0.000021 0.000032 -0.000005 -0.000001 16 C 0.004762 0.000024 -0.003417 0.004865 0.000139 0.000025 17 N 0.005699 -0.000006 -0.001839 0.006008 0.000011 -0.000006 18 N -0.031829 -0.045128 0.283765 -0.031987 -0.031492 -0.045050 13 14 15 16 17 18 1 C 0.000182 0.000080 0.000078 -0.000015 -0.000001 0.287645 2 H -0.000085 0.000170 -0.000012 0.000017 0.000000 -0.032124 3 H -0.000087 -0.000012 0.000168 0.000017 0.000000 -0.032169 4 H 0.000098 -0.000002 -0.000002 -0.000006 0.000000 -0.045030 5 C -0.000132 0.000021 0.000386 -0.003271 -0.001738 0.283707 6 H -0.000172 -0.000005 0.000350 0.000134 0.000010 -0.031605 7 H -0.001668 0.000031 -0.000128 0.004762 0.005699 -0.031829 8 H 0.000188 -0.000001 -0.000007 0.000024 -0.000006 -0.045128 9 C -0.000119 0.000384 0.000021 -0.003417 -0.001839 0.283765 10 H -0.001720 -0.000128 0.000032 0.004865 0.006008 -0.031987 11 H -0.000169 0.000342 -0.000005 0.000139 0.000011 -0.031492 12 H 0.000189 -0.000007 -0.000001 0.000025 -0.000006 -0.045050 13 C 5.428380 0.380916 0.380896 0.189097 -0.097959 0.020291 14 H 0.380916 0.463063 -0.021642 -0.045081 -0.000363 -0.000584 15 H 0.380896 -0.021642 0.462994 -0.045030 -0.000360 -0.000587 16 C 0.189097 -0.045081 -0.045030 4.901496 0.732878 -0.004606 17 N -0.097959 -0.000363 -0.000360 0.732878 6.881388 -0.000391 18 N 0.020291 -0.000584 -0.000587 -0.004606 -0.000391 6.924196 Mulliken atomic charges: 1 1 C -0.385476 2 H 0.199627 3 H 0.199610 4 H 0.173058 5 C -0.398153 6 H 0.194797 7 H 0.226095 8 H 0.171340 9 C -0.398564 10 H 0.226523 11 H 0.194706 12 H 0.171272 13 C -0.298125 14 H 0.222820 15 H 0.222851 16 C 0.267971 17 N -0.523330 18 N -0.467023 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186819 5 C 0.194079 9 C 0.193938 13 C 0.147546 16 C 0.267971 17 N -0.523330 18 N -0.467023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.005000 0.000181 0.000181 0.001627 0.000885 0.000236 2 H 0.000181 0.001930 0.000460 -0.000970 0.000000 0.000013 3 H 0.000181 0.000460 0.001918 -0.000966 0.000013 0.000149 4 H 0.001627 -0.000970 -0.000966 0.006193 0.000184 -0.000076 5 C 0.000885 0.000000 0.000013 0.000184 -0.005265 0.000686 6 H 0.000236 0.000013 0.000149 -0.000076 0.000686 0.001217 7 H -0.000055 -0.000003 -0.000014 0.000035 0.000657 -0.000381 8 H -0.000383 -0.000015 -0.000075 0.000151 0.000622 -0.000704 9 C 0.000879 0.000012 0.000000 0.000190 0.001545 0.000041 10 H -0.000057 -0.000015 -0.000004 0.000036 -0.000043 -0.000014 11 H 0.000232 0.000146 0.000013 -0.000075 0.000039 0.000003 12 H -0.000380 -0.000074 -0.000015 0.000148 -0.000300 -0.000014 13 C 0.000642 0.000473 0.000472 -0.000100 0.001197 0.000634 14 H 0.000009 -0.000001 0.000002 0.000000 0.000006 0.000001 15 H 0.000009 0.000002 -0.000001 0.000000 0.000024 -0.000001 16 C 0.000004 -0.000002 -0.000002 0.000000 0.000457 -0.000014 17 N -0.000002 0.000000 0.000000 0.000000 -0.000331 -0.000021 18 N -0.005935 -0.000917 -0.000915 -0.000877 -0.008013 -0.000815 7 8 9 10 11 12 1 C -0.000055 -0.000383 0.000879 -0.000057 0.000232 -0.000380 2 H -0.000003 -0.000015 0.000012 -0.000015 0.000146 -0.000074 3 H -0.000014 -0.000075 0.000000 -0.000004 0.000013 -0.000015 4 H 0.000035 0.000151 0.000190 0.000036 -0.000075 0.000148 5 C 0.000657 0.000622 0.001545 -0.000043 0.000039 -0.000300 6 H -0.000381 -0.000704 0.000041 -0.000014 0.000003 -0.000014 7 H -0.002115 0.001313 -0.000037 -0.000247 -0.000013 0.000168 8 H 0.001313 0.004184 -0.000299 0.000170 -0.000013 0.000098 9 C -0.000037 -0.000299 -0.005102 0.000644 0.000701 0.000576 10 H -0.000247 0.000170 0.000644 -0.002195 -0.000389 0.001356 11 H -0.000013 -0.000013 0.000701 -0.000389 0.001156 -0.000687 12 H 0.000168 0.000098 0.000576 0.001356 -0.000687 0.004154 13 C -0.000263 -0.000164 0.001243 -0.000289 0.000624 -0.000165 14 H -0.000004 0.000000 0.000024 0.000000 -0.000002 0.000000 15 H 0.000000 0.000000 0.000006 -0.000004 0.000001 0.000000 16 C -0.000324 -0.000013 0.000481 -0.000334 -0.000014 -0.000013 17 N 0.000380 0.000021 -0.000352 0.000416 -0.000021 0.000022 18 N 0.000688 -0.000488 -0.008126 0.000728 -0.000794 -0.000481 13 14 15 16 17 18 1 C 0.000642 0.000009 0.000009 0.000004 -0.000002 -0.005935 2 H 0.000473 -0.000001 0.000002 -0.000002 0.000000 -0.000917 3 H 0.000472 0.000002 -0.000001 -0.000002 0.000000 -0.000915 4 H -0.000100 0.000000 0.000000 0.000000 0.000000 -0.000877 5 C 0.001197 0.000006 0.000024 0.000457 -0.000331 -0.008013 6 H 0.000634 0.000001 -0.000001 -0.000014 -0.000021 -0.000815 7 H -0.000263 -0.000004 0.000000 -0.000324 0.000380 0.000688 8 H -0.000164 0.000000 0.000000 -0.000013 0.000021 -0.000488 9 C 0.001243 0.000024 0.000006 0.000481 -0.000352 -0.008126 10 H -0.000289 0.000000 -0.000004 -0.000334 0.000416 0.000728 11 H 0.000624 -0.000002 0.000001 -0.000014 -0.000021 -0.000794 12 H -0.000165 0.000000 0.000000 -0.000013 0.000022 -0.000481 13 C 0.902856 -0.006950 -0.006948 -0.011660 -0.010985 -0.041719 14 H -0.006950 -0.037100 0.001287 -0.000514 -0.000039 -0.000038 15 H -0.006948 0.001287 -0.037092 -0.000517 -0.000039 -0.000038 16 C -0.011660 -0.000514 -0.000517 -0.193310 -0.024579 0.000108 17 N -0.010985 -0.000039 -0.000039 -0.024579 0.403781 0.000523 18 N -0.041719 -0.000038 -0.000038 0.000108 0.000523 0.190328 Mulliken atomic spin densities: 1 1 C -0.006927 2 H 0.001220 3 H 0.001215 4 H 0.005499 5 C -0.007635 6 H 0.000941 7 H -0.000214 8 H 0.004405 9 C -0.007576 10 H -0.000239 11 H 0.000906 12 H 0.004393 13 C 0.828896 14 H -0.043320 15 H -0.043312 16 C -0.230245 17 N 0.368774 18 N 0.123219 Sum of Mulliken atomic spin densities = 1.00000 Electronic spatial extent (au): = 1165.5621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0899 Y= 1.5639 Z= 3.6733 Tot= 4.1384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.1859 YY= -44.4986 ZZ= -57.2949 XY= -2.3793 XZ= -4.8997 YZ= -6.3211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1405 YY= 3.8279 ZZ= -8.9684 XY= -2.3793 XZ= -4.8997 YZ= -6.3211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.0002 YYY= 67.8938 ZZZ= 148.2013 XYY= 22.6883 XXY= 23.5209 XXZ= 35.9150 XZZ= 38.5401 YZZ= 44.2270 YYZ= 39.9558 XYZ= 8.0103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -286.4702 YYYY= -316.4491 ZZZZ= -1158.9632 XXXY= -47.6714 XXXZ= -49.8817 YYYX= -52.4013 YYYZ= -58.6575 ZZZX= -105.3322 ZZZY= -123.4072 XXYY= -104.7456 XXZZ= -228.3940 YYZZ= -246.7684 XXYZ= -23.5501 YYXZ= -24.8166 ZZXY= -43.5487 N-N= 2.937952256109D+02 E-N=-1.934078280200D+03 KE= 4.523456227214D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00179 -2.01529 -0.71911 -0.67223 2 H(1) 0.00029 1.27525 0.45504 0.42538 3 H(1) 0.00028 1.26875 0.45272 0.42321 4 H(1) 0.00207 9.24985 3.30058 3.08542 5 C(13) -0.00234 -2.63235 -0.93929 -0.87806 6 H(1) 0.00012 0.54945 0.19606 0.18328 7 H(1) 0.00044 1.95474 0.69750 0.65203 8 H(1) 0.00181 8.07619 2.88179 2.69393 9 C(13) -0.00231 -2.59464 -0.92583 -0.86548 10 H(1) 0.00045 1.99306 0.71117 0.66481 11 H(1) 0.00012 0.51602 0.18413 0.17213 12 H(1) 0.00180 8.05913 2.87570 2.68824 13 C(13) 0.10213 114.81212 40.96782 38.29720 14 H(1) -0.01145 -51.17205 -18.25946 -17.06916 15 H(1) -0.01144 -51.15466 -18.25325 -17.06336 16 C(13) -0.04451 -50.03855 -17.85500 -16.69107 17 N(14) 0.04577 14.78917 5.27714 4.93314 18 N(14) 0.10070 32.53603 11.60966 10.85285 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.005422 -0.004650 0.010071 2 Atom -0.001060 -0.003250 0.004310 3 Atom -0.003705 -0.000617 0.004322 4 Atom -0.002261 -0.002024 0.004284 5 Atom 0.005267 -0.004873 -0.000394 6 Atom 0.003788 -0.003334 -0.000455 7 Atom 0.003563 -0.003635 0.000072 8 Atom 0.001966 -0.001862 -0.000104 9 Atom -0.004731 0.005092 -0.000361 10 Atom -0.005176 0.005021 0.000155 11 Atom -0.001299 0.001757 -0.000458 12 Atom -0.002415 0.002529 -0.000114 13 Atom -0.293359 -0.196049 0.489408 14 Atom 0.060325 -0.045629 -0.014696 15 Atom -0.028096 0.042823 -0.014727 16 Atom 0.011431 0.042962 -0.054393 17 Atom -0.220475 -0.184780 0.405256 18 Atom -0.085095 -0.033639 0.118733 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.001111 0.002353 0.003292 2 Atom 0.001107 0.003762 0.000263 3 Atom 0.000179 -0.000995 0.003627 4 Atom 0.000335 -0.000031 -0.000060 5 Atom 0.001558 -0.005529 -0.000824 6 Atom -0.001970 -0.003841 0.000403 7 Atom 0.003629 -0.001736 0.000074 8 Atom 0.001549 -0.002536 -0.000900 9 Atom -0.001985 0.001097 -0.005493 10 Atom 0.000561 0.000679 -0.001595 11 Atom -0.003771 0.001661 -0.003478 12 Atom 0.000006 -0.000003 -0.002680 13 Atom 0.134255 -0.293320 -0.418310 14 Atom -0.008002 0.013952 -0.019361 15 Atom -0.040179 -0.022951 0.006449 16 Atom 0.043266 0.063734 0.091041 17 Atom 0.049193 -0.227474 -0.324783 18 Atom 0.071495 -0.113031 -0.160796 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0062 -0.834 -0.297 -0.278 0.8159 -0.5782 -0.0010 1 C(13) Bbb -0.0049 -0.664 -0.237 -0.222 0.5581 0.7880 -0.2601 Bcc 0.0112 1.498 0.534 0.500 0.1512 0.2117 0.9656 Baa -0.0040 -2.149 -0.767 -0.717 -0.5956 0.7652 0.2446 2 H(1) Bbb -0.0023 -1.215 -0.434 -0.405 0.6566 0.6391 -0.4005 Bcc 0.0063 3.364 1.200 1.122 0.4627 0.0779 0.8831 Baa -0.0040 -2.149 -0.767 -0.717 0.9204 -0.3065 0.2429 3 H(1) Bbb -0.0023 -1.215 -0.433 -0.405 0.3829 0.8327 -0.4000 Bcc 0.0063 3.363 1.200 1.122 -0.0796 0.4611 0.8838 Baa -0.0025 -1.333 -0.476 -0.445 0.8165 -0.5773 -0.0013 4 H(1) Bbb -0.0018 -0.954 -0.340 -0.318 0.5773 0.8165 0.0110 Bcc 0.0043 2.286 0.816 0.763 -0.0053 -0.0098 0.9999 Baa -0.0051 -0.685 -0.245 -0.229 -0.1506 0.9886 -0.0039 5 C(13) Bbb -0.0038 -0.505 -0.180 -0.169 0.5101 0.0810 0.8563 Bcc 0.0089 1.191 0.425 0.397 0.8468 0.1269 -0.5165 Baa -0.0040 -2.146 -0.766 -0.716 0.3684 0.8809 0.2973 6 H(1) Bbb -0.0024 -1.283 -0.458 -0.428 0.3718 -0.4327 0.8213 Bcc 0.0064 3.429 1.224 1.144 0.8521 -0.1920 -0.4869 Baa -0.0053 -2.803 -1.000 -0.935 -0.4007 0.9050 -0.1432 7 H(1) Bbb -0.0003 -0.149 -0.053 -0.050 0.2025 0.2398 0.9495 Bcc 0.0055 2.952 1.053 0.985 0.8936 0.3514 -0.2793 Baa -0.0024 -1.286 -0.459 -0.429 -0.3318 0.9433 0.0035 8 H(1) Bbb -0.0018 -0.953 -0.340 -0.318 0.5013 0.1732 0.8478 Bcc 0.0042 2.240 0.799 0.747 0.7991 0.2830 -0.5304 Baa -0.0051 -0.687 -0.245 -0.229 0.9831 0.1826 -0.0159 9 C(13) Bbb -0.0038 -0.504 -0.180 -0.168 -0.0813 0.5124 0.8549 Bcc 0.0089 1.191 0.425 0.397 -0.1643 0.8391 -0.5186 Baa -0.0053 -2.837 -1.012 -0.946 0.9866 -0.0758 -0.1445 10 H(1) Bbb -0.0002 -0.101 -0.036 -0.034 0.1599 0.2732 0.9486 Bcc 0.0055 2.939 1.049 0.980 0.0324 0.9590 -0.2816 Baa -0.0040 -2.143 -0.765 -0.715 0.7084 0.6408 0.2958 11 H(1) Bbb -0.0024 -1.283 -0.458 -0.428 -0.5303 0.2068 0.8222 Bcc 0.0064 3.426 1.222 1.143 -0.4657 0.7393 -0.4863 Baa -0.0024 -1.289 -0.460 -0.430 1.0000 -0.0014 -0.0003 12 H(1) Bbb -0.0018 -0.950 -0.339 -0.317 0.0010 0.5280 0.8492 Bcc 0.0042 2.239 0.799 0.747 0.0011 0.8492 -0.5280 Baa -0.3965 -53.210 -18.987 -17.749 0.4968 0.7096 0.4996 13 C(13) Bbb -0.3875 -51.999 -18.555 -17.345 0.8191 -0.5737 0.0003 Bcc 0.7840 105.210 37.541 35.094 -0.2868 -0.4090 0.8663 Baa -0.0550 -29.321 -10.463 -9.781 0.0106 0.9026 0.4304 14 H(1) Bbb -0.0091 -4.849 -1.730 -1.617 -0.2251 -0.4172 0.8805 Bcc 0.0640 34.170 12.193 11.398 0.9743 -0.1062 0.1987 Baa -0.0550 -29.324 -10.463 -9.781 0.8444 0.3186 0.4307 15 H(1) Bbb -0.0091 -4.850 -1.731 -1.618 -0.3156 -0.3537 0.8805 Bcc 0.0640 34.174 12.194 11.399 -0.4328 0.8794 0.1981 Baa -0.1187 -15.932 -5.685 -5.314 -0.2874 -0.4104 0.8654 16 C(13) Bbb -0.0189 -2.530 -0.903 -0.844 0.8192 -0.5735 0.0001 Bcc 0.1376 18.462 6.588 6.158 0.4963 0.7090 0.5010 Baa -0.3567 -13.755 -4.908 -4.588 0.5086 0.7268 0.4617 17 N(14) Bbb -0.2550 -9.833 -3.509 -3.280 0.8193 -0.5734 0.0002 Bcc 0.6116 23.589 8.417 7.868 -0.2649 -0.3781 0.8871 Baa -0.1354 -5.222 -1.863 -1.742 0.4840 0.6260 0.6114 18 N(14) Bbb -0.1354 -5.220 -1.863 -1.741 0.8012 -0.5980 -0.0220 Bcc 0.2707 10.442 3.726 3.483 -0.3518 -0.5005 0.7910 --------------------------------------------------------------------------------- 1|1|UNPC-CHWS-LAP61|FOpt|UB3LYP|3-21G|C5H11N2(2)|DL2310|22-Nov-2012|0| |# opt b3lyp/3-21g geom=connectivity nosymm||NMe3CH2CN+ 3-21G||0,2|C,0 .0075328225,0.1935182936,1.4932346477|H,1.1018686923,0.2008164533,1.49 35138453|H,-0.3518599381,1.2272085419,1.4963421749|H,-0.3402807124,-0. 3012922406,2.4182697013|C,-1.9463782943,-0.4458886602,0.1422065991|H,- 2.2852246099,0.5931580027,0.1976615502|H,-2.2245655612,-0.8586862537,- 0.8314548625|H,-2.4512465492,-1.025222741,0.9359175045|C,0.0537357827, -1.8590885755,0.1360717949|H,-0.2404234575,-2.2529279622,-0.840742239| H,1.1462200612,-1.8326068789,0.1936962811|H,-0.3251937555,-2.533131262 9,0.9250990817|C,0.3416028877,0.6731439408,-2.0885511136|H,1.381129254 7,0.5343560953,-1.8255428714|H,-0.1442770066,1.6026208078,-1.825927899 |C,-0.3390419342,-0.2991200591,-2.7881054929|N,-0.934185002,-1.1494671 767,-3.3478228378|N,-0.4727978499,-0.4828682245,0.2704362153||Version= EM64W-G09RevC.01|HF=-304.8980334|S2=0.763896|S2-1=0.|S2A=0.750095|RMSD =4.547e-009|RMSF=2.208e-005|Dipole=0.4288084,0.6152921,1.4451799|Quadr upole=3.821865,2.8459456,-6.6678106,-1.768981,-3.6428038,-4.699615|PG= C01 [X(C5H11N2)]||@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. Job cpu time: 0 days 0 hours 33 minutes 22.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 23:43:18 2012.