Entering Link 1 = C:\G16W\l1.exe PID= 12884. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: EM64W-G16RevC.01 30-May-2019 15-May-2026 ****************************************** %mem=2GB %chk=H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,25=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Ion-pair interaction B ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 10.93107 -8.91027 1.33403 C 11.36316 -7.566 1.07892 H 8.18465 -7.24256 1.43596 H 8.8374 -9.67802 1.7154 H 11.56307 -9.79054 1.38442 H 12.3826 -7.24086 0.90049 C 9.11515 -7.55515 1.36401 N 10.22183 -6.75239 1.10333 N 9.54039 -8.87279 1.50583 C 10.08818 -5.30206 0.90438 H 9.44817 -5.1143 0.0677 H 9.66665 -4.85897 1.78238 H 11.05242 -4.87723 0.71826 Cl 13.17673 -5.12545 0.44987 Add virtual bond connecting atoms Cl14 and H6 Dist= 4.35D+00. Add virtual bond connecting atoms Cl14 and H13 Dist= 4.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 estimate D2E/DX2 ! ! R2 R(1,5) 1.0848 estimate D2E/DX2 ! ! R3 R(1,9) 1.4018 estimate D2E/DX2 ! ! R4 R(2,6) 1.0848 estimate D2E/DX2 ! ! R5 R(2,8) 1.4018 estimate D2E/DX2 ! ! R6 R(3,7) 0.9842 estimate D2E/DX2 ! ! R7 R(4,9) 1.0893 estimate D2E/DX2 ! ! R8 R(6,14) 2.304 estimate D2E/DX2 ! ! R9 R(7,8) 1.3918 estimate D2E/DX2 ! ! R10 R(7,9) 1.3918 estimate D2E/DX2 ! ! R11 R(8,10) 1.47 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,12) 1.07 estimate D2E/DX2 ! ! R14 R(10,13) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 2.1555 estimate D2E/DX2 ! ! A1 A(2,1,5) 126.372 estimate D2E/DX2 ! ! A2 A(2,1,9) 107.1873 estimate D2E/DX2 ! ! A3 A(5,1,9) 126.4408 estimate D2E/DX2 ! ! A4 A(1,2,6) 126.3724 estimate D2E/DX2 ! ! A5 A(1,2,8) 107.1858 estimate D2E/DX2 ! ! A6 A(6,2,8) 126.4419 estimate D2E/DX2 ! ! A7 A(2,6,14) 129.1423 estimate D2E/DX2 ! ! A8 A(3,7,8) 125.6078 estimate D2E/DX2 ! ! A9 A(3,7,9) 125.5966 estimate D2E/DX2 ! ! A10 A(8,7,9) 108.7956 estimate D2E/DX2 ! ! A11 A(2,8,7) 108.4137 estimate D2E/DX2 ! ! A12 A(2,8,10) 130.1121 estimate D2E/DX2 ! ! A13 A(7,8,10) 121.4742 estimate D2E/DX2 ! ! A14 A(1,9,4) 130.0976 estimate D2E/DX2 ! ! A15 A(1,9,7) 108.4177 estimate D2E/DX2 ! ! A16 A(4,9,7) 121.4847 estimate D2E/DX2 ! ! A17 A(8,10,11) 109.4712 estimate D2E/DX2 ! ! A18 A(8,10,12) 109.4712 estimate D2E/DX2 ! ! A19 A(8,10,13) 109.4712 estimate D2E/DX2 ! ! A20 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A21 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A23 A(10,13,14) 149.7741 estimate D2E/DX2 ! ! A24 A(6,14,13) 75.0311 estimate D2E/DX2 ! ! D1 D(5,1,2,6) 0.0033 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 179.9972 estimate D2E/DX2 ! ! D3 D(9,1,2,6) -179.9984 estimate D2E/DX2 ! ! D4 D(9,1,2,8) -0.0044 estimate D2E/DX2 ! ! D5 D(2,1,9,4) -179.9933 estimate D2E/DX2 ! ! D6 D(2,1,9,7) 0.0004 estimate D2E/DX2 ! ! D7 D(5,1,9,4) 0.0051 estimate D2E/DX2 ! ! D8 D(5,1,9,7) 179.9987 estimate D2E/DX2 ! ! D9 D(1,2,6,14) 178.9117 estimate D2E/DX2 ! ! D10 D(8,2,6,14) -1.0811 estimate D2E/DX2 ! ! D11 D(1,2,8,7) 0.0069 estimate D2E/DX2 ! ! D12 D(1,2,8,10) -179.9922 estimate D2E/DX2 ! ! D13 D(6,2,8,7) -179.9992 estimate D2E/DX2 ! ! D14 D(6,2,8,10) 0.0018 estimate D2E/DX2 ! ! D15 D(2,6,14,13) 1.3879 estimate D2E/DX2 ! ! D16 D(3,7,8,2) -179.9874 estimate D2E/DX2 ! ! D17 D(3,7,8,10) 0.0117 estimate D2E/DX2 ! ! D18 D(9,7,8,2) -0.0067 estimate D2E/DX2 ! ! D19 D(9,7,8,10) 179.9924 estimate D2E/DX2 ! ! D20 D(3,7,9,1) 179.9846 estimate D2E/DX2 ! ! D21 D(3,7,9,4) -0.0211 estimate D2E/DX2 ! ! D22 D(8,7,9,1) 0.0039 estimate D2E/DX2 ! ! D23 D(8,7,9,4) 179.9982 estimate D2E/DX2 ! ! D24 D(2,8,10,11) 119.9927 estimate D2E/DX2 ! ! D25 D(2,8,10,12) -120.0073 estimate D2E/DX2 ! ! D26 D(2,8,10,13) -0.0073 estimate D2E/DX2 ! ! D27 D(7,8,10,11) -60.0062 estimate D2E/DX2 ! ! D28 D(7,8,10,12) 59.9938 estimate D2E/DX2 ! ! D29 D(7,8,10,13) 179.9938 estimate D2E/DX2 ! ! D30 D(8,10,13,14) 1.7966 estimate D2E/DX2 ! ! D31 D(11,10,13,14) -118.2034 estimate D2E/DX2 ! ! D32 D(12,10,13,14) 121.7965 estimate D2E/DX2 ! ! D33 D(10,13,14,6) -2.1802 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.931066 -8.910272 1.334034 2 6 0 11.363156 -7.566000 1.078916 3 1 0 8.184654 -7.242560 1.435963 4 1 0 8.837400 -9.678018 1.715398 5 1 0 11.563068 -9.790537 1.384422 6 1 0 12.382598 -7.240857 0.900490 7 6 0 9.115155 -7.555153 1.364013 8 7 0 10.221831 -6.752390 1.103327 9 7 0 9.540388 -8.872790 1.505830 10 6 0 10.088176 -5.302060 0.904384 11 1 0 9.448166 -5.114304 0.067703 12 1 0 9.666653 -4.858966 1.782385 13 1 0 11.052424 -4.877227 0.718256 14 17 0 13.176726 -5.125455 0.449873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434871 0.000000 3 H 3.214721 3.214805 0.000000 4 H 2.262368 3.353382 2.536851 0.000000 5 H 1.084819 2.254300 4.231847 2.747995 0.000000 6 H 2.254297 1.084811 4.231958 4.378613 2.721523 7 C 2.266005 2.266033 0.984238 2.169602 3.315062 8 N 2.283133 1.401848 2.121557 3.294021 3.332907 9 N 1.401750 2.283076 2.121449 1.089267 2.224463 10 C 3.730182 2.604123 2.769750 4.622899 4.748913 11 H 4.267547 3.271169 2.828087 4.890339 5.298464 12 H 4.267651 3.271242 2.828048 4.890338 5.298600 13 H 4.081589 2.730591 3.786028 5.380354 4.984491 14 Cl 4.488828 3.104995 5.511379 6.415382 5.023969 6 7 8 9 10 6 H 0.000000 7 C 3.315090 0.000000 8 N 2.224558 1.391804 0.000000 9 N 3.332836 1.391798 2.263287 0.000000 10 C 3.003884 2.496890 1.470000 3.662229 0.000000 11 H 3.718421 2.783714 2.086720 4.025286 1.070000 12 H 3.718535 2.783633 2.086720 4.025321 1.070000 13 H 2.718330 3.367685 2.086720 4.344082 1.070000 14 Cl 2.304045 4.820316 3.435888 5.327337 3.126805 11 12 13 14 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 Cl 3.748111 3.763936 2.155529 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615140 -1.407665 0.003633 2 6 0 -0.320022 -0.790020 0.010055 3 1 0 -2.316565 1.729560 -0.012413 4 1 0 -3.653548 -0.426384 -0.013321 5 1 0 -1.819839 -2.472993 0.006083 6 1 0 0.636608 -1.301496 0.018213 7 6 0 -1.892797 0.841243 -0.006218 8 7 0 -0.522610 0.597098 0.003671 9 7 0 -2.565412 -0.377235 -0.006353 10 6 0 0.452929 1.696743 0.006055 11 1 0 0.318123 2.295025 -0.870749 12 1 0 0.306509 2.301541 0.876503 13 1 0 1.444241 1.294083 0.014146 14 17 0 2.761812 -0.411776 -0.004755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5136827 1.0828187 0.8779959 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.3483422924 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.21D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.639671653 A.U. after 19 cycles NFock= 19 Conv=0.66D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62227 -14.41396 -14.40037 -10.27608 -10.23312 Alpha occ. eigenvalues -- -10.21530 -10.16172 -9.18665 -6.95362 -6.95355 Alpha occ. eigenvalues -- -6.95235 -1.09783 -0.98369 -0.82601 -0.77279 Alpha occ. eigenvalues -- -0.69214 -0.66126 -0.63620 -0.61004 -0.54385 Alpha occ. eigenvalues -- -0.52332 -0.52140 -0.50112 -0.46163 -0.45399 Alpha occ. eigenvalues -- -0.41326 -0.35690 -0.29581 -0.15856 -0.15514 Alpha occ. eigenvalues -- -0.15291 Alpha virt. eigenvalues -- -0.07442 -0.01522 0.00125 0.08811 0.11258 Alpha virt. eigenvalues -- 0.11800 0.14103 0.15256 0.16930 0.18124 Alpha virt. eigenvalues -- 0.21831 0.27201 0.29630 0.30660 0.38500 Alpha virt. eigenvalues -- 0.57560 0.59717 0.61380 0.63298 0.64376 Alpha virt. eigenvalues -- 0.66808 0.68410 0.70373 0.72759 0.77630 Alpha virt. eigenvalues -- 0.77886 0.78640 0.80183 0.83939 0.89430 Alpha virt. eigenvalues -- 0.93945 0.96051 1.01361 1.03405 1.04756 Alpha virt. eigenvalues -- 1.05041 1.09516 1.16155 1.17727 1.22288 Alpha virt. eigenvalues -- 1.29426 1.31066 1.46205 1.62157 1.64392 Alpha virt. eigenvalues -- 1.71017 1.78594 1.87987 2.59986 2.66645 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.093608 0.477335 0.002502 -0.011683 0.378053 -0.014313 2 C 0.477335 5.098212 0.002401 0.002149 -0.025069 0.281513 3 H 0.002502 0.002401 0.385378 -0.000436 -0.000034 -0.000022 4 H -0.011683 0.002149 -0.000436 0.349801 -0.000547 -0.000005 5 H 0.378053 -0.025069 -0.000034 -0.000547 0.409498 -0.000775 6 H -0.014313 0.281513 -0.000022 -0.000005 -0.000775 0.346891 7 C -0.134383 -0.136465 0.379917 -0.024276 0.002251 0.001567 8 N -0.057459 0.289561 -0.028308 0.001761 0.002216 -0.023502 9 N 0.239087 -0.039865 -0.030236 0.314807 -0.028343 0.001528 10 C 0.003134 -0.028213 0.001715 -0.000018 -0.000024 0.002597 11 H -0.000063 0.001217 0.000486 0.000000 0.000001 0.000011 12 H -0.000061 0.001236 0.000487 0.000000 0.000001 0.000005 13 H 0.000243 0.002758 0.000016 0.000000 0.000001 -0.003138 14 Cl 0.001910 -0.030581 0.000006 0.000000 0.000026 0.064113 7 8 9 10 11 12 1 C -0.134383 -0.057459 0.239087 0.003134 -0.000063 -0.000061 2 C -0.136465 0.289561 -0.039865 -0.028213 0.001217 0.001236 3 H 0.379917 -0.028308 -0.030236 0.001715 0.000486 0.000487 4 H -0.024276 0.001761 0.314807 -0.000018 0.000000 0.000000 5 H 0.002251 0.002216 -0.028343 -0.000024 0.000001 0.000001 6 H 0.001567 -0.023502 0.001528 0.002597 0.000011 0.000005 7 C 4.882612 0.370148 0.344127 -0.051141 -0.003180 -0.003190 8 N 0.370148 7.049515 -0.069061 0.190227 -0.033817 -0.033913 9 N 0.344127 -0.069061 6.943729 0.001522 0.000048 0.000048 10 C -0.051141 0.190227 0.001522 5.434667 0.355146 0.354061 11 H -0.003180 -0.033817 0.000048 0.355146 0.497714 -0.034000 12 H -0.003190 -0.033913 0.000048 0.354061 -0.034000 0.499553 13 H 0.001830 -0.020126 -0.000049 0.248305 -0.012351 -0.012323 14 Cl -0.000147 -0.005397 -0.000010 -0.061477 0.001330 0.001376 13 14 1 C 0.000243 0.001910 2 C 0.002758 -0.030581 3 H 0.000016 0.000006 4 H 0.000000 0.000000 5 H 0.000001 0.000026 6 H -0.003138 0.064113 7 C 0.001830 -0.000147 8 N -0.020126 -0.005397 9 N -0.000049 -0.000010 10 C 0.248305 -0.061477 11 H -0.012351 0.001330 12 H -0.012323 0.001376 13 H 0.349641 0.091584 14 Cl 0.091584 17.742456 Mulliken charges: 1 1 C 0.022090 2 C 0.103809 3 H 0.286128 4 H 0.368446 5 H 0.262745 6 H 0.343529 7 C 0.370330 8 N -0.631844 9 N -0.677331 10 C -0.450502 11 H 0.227459 12 H 0.226721 13 H 0.353610 14 Cl -0.805191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284836 2 C 0.447338 7 C 0.656458 8 N -0.631844 9 N -0.308885 10 C 0.357288 14 Cl -0.805191 Electronic spatial extent (au): = 1217.3039 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.5527 Y= 2.2967 Z= 0.0142 Tot= 15.7213 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.8901 YY= -39.7964 ZZ= -52.3843 XY= 6.0989 XZ= 0.1642 YZ= -0.0454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8665 YY= 10.2272 ZZ= -2.3607 XY= 6.0989 XZ= 0.1642 YZ= -0.0454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -167.5116 YYY= 1.9038 ZZZ= -0.0244 XYY= -16.0530 XXY= 10.3616 XXZ= -0.1842 XZZ= -1.3754 YZZ= 3.8202 YYZ= 0.0318 XYZ= 0.0039 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1166.7164 YYYY= -304.6504 ZZZZ= -58.2234 XXXY= 57.0623 XXXZ= 1.7210 YYYX= 17.8734 YYYZ= -0.1854 ZZZX= 0.1082 ZZZY= 0.0160 XXYY= -235.1512 XXZZ= -222.1021 YYZZ= -69.4577 XXYZ= -0.0735 YYXZ= 0.1128 ZZXY= 0.2281 N-N= 3.373483422924D+02 E-N=-2.377995300910D+03 KE= 7.185946125229D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009707080 0.039924336 -0.007147217 2 6 -0.019464468 -0.048707370 0.009876541 3 1 -0.081612167 0.028014503 0.006220849 4 1 0.036945116 0.033211356 -0.009680805 5 1 -0.008956714 0.003619009 0.000611251 6 1 -0.002928862 0.015107734 -0.002084906 7 6 0.111050542 -0.036669929 -0.008719129 8 7 -0.022343884 -0.050621383 0.010437261 9 7 -0.027770950 0.007236686 0.002457468 10 6 -0.008265277 0.002794717 0.000920176 11 1 -0.009965373 0.000292093 -0.013502767 12 1 -0.006547203 0.004437309 0.014917248 13 1 0.022208239 0.002231328 -0.003418816 14 17 0.007943923 -0.000870391 -0.000887156 ------------------------------------------------------------------- Cartesian Forces: Max 0.111050542 RMS 0.028427110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086508477 RMS 0.015752100 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00354 0.00553 0.01215 0.01255 0.01454 Eigenvalues --- 0.01648 0.01725 0.01734 0.01800 0.03982 Eigenvalues --- 0.05064 0.05449 0.07660 0.11163 0.12206 Eigenvalues --- 0.16000 0.16000 0.16000 0.18719 0.19940 Eigenvalues --- 0.22062 0.23059 0.23532 0.34627 0.34897 Eigenvalues --- 0.34959 0.35418 0.36747 0.37230 0.37230 Eigenvalues --- 0.37606 0.39538 0.44020 0.45473 0.46577 Eigenvalues --- 0.50570 RFO step: Lambda=-3.91025428D-02 EMin= 3.53763886D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.991 Iteration 1 RMS(Cart)= 0.04301207 RMS(Int)= 0.00063027 Iteration 2 RMS(Cart)= 0.00074804 RMS(Int)= 0.00008942 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00008942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 -0.05104 0.00000 -0.11335 -0.11328 2.59823 R2 2.05001 -0.00813 0.00000 -0.02047 -0.02047 2.02954 R3 2.64892 -0.01379 0.00000 -0.02840 -0.02836 2.62056 R4 2.05000 0.00506 0.00000 0.01276 0.01288 2.06288 R5 2.64911 -0.00910 0.00000 -0.01738 -0.01728 2.63183 R6 1.85994 0.08651 0.00000 0.15734 0.15734 2.01728 R7 2.05842 -0.05026 0.00000 -0.12833 -0.12833 1.93009 R8 4.35401 -0.00201 0.00000 -0.02528 -0.02522 4.32880 R9 2.63013 -0.03685 0.00000 -0.07191 -0.07198 2.55815 R10 2.63012 -0.03583 0.00000 -0.07103 -0.07107 2.55905 R11 2.77790 0.01271 0.00000 0.03135 0.03134 2.80924 R12 2.02201 0.01657 0.00000 0.03991 0.03991 2.06192 R13 2.02201 0.01666 0.00000 0.04012 0.04012 2.06213 R14 2.02201 0.02606 0.00000 0.06272 0.06259 2.08460 R15 4.07336 0.00331 0.00000 0.04051 0.04038 4.11374 A1 2.20561 0.00603 0.00000 0.02843 0.02836 2.23397 A2 1.87077 -0.00127 0.00000 -0.00320 -0.00306 1.86771 A3 2.20681 -0.00475 0.00000 -0.02523 -0.02530 2.18151 A4 2.20561 0.00544 0.00000 0.01989 0.01972 2.22534 A5 1.87074 -0.00443 0.00000 -0.01342 -0.01345 1.85729 A6 2.20683 -0.00100 0.00000 -0.00648 -0.00627 2.20055 A7 2.25396 0.01487 0.00000 0.05610 0.05641 2.31037 A8 2.19227 0.00376 0.00000 0.01454 0.01457 2.20684 A9 2.19207 0.00483 0.00000 0.01987 0.01990 2.21198 A10 1.89884 -0.00859 0.00000 -0.03442 -0.03448 1.86436 A11 1.89218 0.00724 0.00000 0.02641 0.02633 1.91851 A12 2.27088 -0.00729 0.00000 -0.02432 -0.02420 2.24668 A13 2.12012 0.00006 0.00000 -0.00210 -0.00213 2.11800 A14 2.27063 -0.00969 0.00000 -0.04299 -0.04301 2.22762 A15 1.89225 0.00705 0.00000 0.02462 0.02466 1.91691 A16 2.12031 0.00264 0.00000 0.01837 0.01835 2.13866 A17 1.91063 -0.00149 0.00000 -0.01172 -0.01169 1.89894 A18 1.91063 -0.00160 0.00000 -0.01196 -0.01191 1.89872 A19 1.91063 -0.00283 0.00000 -0.01306 -0.01324 1.89739 A20 1.91063 0.00147 0.00000 0.01251 0.01232 1.92296 A21 1.91063 0.00213 0.00000 0.01127 0.01118 1.92182 A22 1.91063 0.00231 0.00000 0.01296 0.01285 1.92349 A23 2.61405 0.00502 0.00000 0.02167 0.02139 2.63544 A24 1.30954 -0.00876 0.00000 -0.03391 -0.03408 1.27546 D1 0.00006 0.00003 0.00000 0.00024 0.00024 0.00029 D2 3.14154 0.00000 0.00000 0.00006 0.00004 3.14158 D3 -3.14156 0.00006 0.00000 0.00068 0.00069 -3.14088 D4 -0.00008 0.00004 0.00000 0.00049 0.00049 0.00041 D5 -3.14148 -0.00003 0.00000 -0.00041 -0.00042 3.14129 D6 0.00001 -0.00002 0.00000 -0.00039 -0.00039 -0.00039 D7 0.00009 0.00001 0.00000 0.00002 0.00002 0.00010 D8 3.14157 0.00001 0.00000 0.00005 0.00004 -3.14158 D9 3.12260 -0.00008 0.00000 -0.00093 -0.00095 3.12165 D10 -0.01887 -0.00005 0.00000 -0.00071 -0.00071 -0.01958 D11 0.00012 -0.00003 0.00000 -0.00041 -0.00042 -0.00030 D12 -3.14146 -0.00003 0.00000 -0.00018 -0.00019 3.14154 D13 -3.14158 -0.00006 0.00000 -0.00059 -0.00061 3.14099 D14 0.00003 -0.00005 0.00000 -0.00036 -0.00038 -0.00035 D15 0.02422 0.00005 0.00000 0.00060 0.00062 0.02484 D16 -3.14137 0.00001 0.00000 0.00022 0.00022 -3.14115 D17 0.00020 0.00001 0.00000 0.00002 0.00001 0.00021 D18 -0.00012 0.00002 0.00000 0.00018 0.00018 0.00007 D19 3.14146 0.00001 0.00000 -0.00003 -0.00003 3.14143 D20 3.14132 0.00001 0.00000 0.00009 0.00009 3.14141 D21 -0.00037 0.00001 0.00000 0.00011 0.00010 -0.00026 D22 0.00007 0.00000 0.00000 0.00014 0.00013 0.00020 D23 3.14156 0.00001 0.00000 0.00016 0.00015 -3.14148 D24 2.09427 -0.00001 0.00000 -0.00078 -0.00078 2.09348 D25 -2.09452 -0.00009 0.00000 0.00004 0.00003 -2.09449 D26 -0.00013 0.00003 0.00000 0.00059 0.00056 0.00044 D27 -1.04731 0.00000 0.00000 -0.00053 -0.00053 -1.04783 D28 1.04709 -0.00008 0.00000 0.00030 0.00028 1.04737 D29 3.14148 0.00004 0.00000 0.00085 0.00082 -3.14088 D30 0.03136 0.00001 0.00000 -0.00024 -0.00024 0.03112 D31 -2.06304 0.00226 0.00000 0.01521 0.01539 -2.04765 D32 2.12575 -0.00227 0.00000 -0.01495 -0.01515 2.11061 D33 -0.03805 0.00009 0.00000 0.00014 0.00015 -0.03790 Item Value Threshold Converged? Maximum Force 0.086508 0.000450 NO RMS Force 0.015752 0.000300 NO Maximum Displacement 0.184238 0.001800 NO RMS Displacement 0.043048 0.001200 NO Predicted change in Energy=-2.131887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.936640 -8.871458 1.327787 2 6 0 11.347361 -7.582272 1.083394 3 1 0 8.105783 -7.226613 1.443547 4 1 0 8.934895 -9.616605 1.693416 5 1 0 11.539844 -9.758341 1.382787 6 1 0 12.365173 -7.232327 0.901041 7 6 0 9.116363 -7.561403 1.364814 8 7 0 10.201034 -6.791875 1.112113 9 7 0 9.560816 -8.833698 1.497315 10 6 0 10.077961 -5.324329 0.909398 11 1 0 9.426926 -5.140977 0.053198 12 1 0 9.650182 -4.879847 1.809523 13 1 0 11.081567 -4.907994 0.718826 14 17 0 13.226916 -5.158850 0.447833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374926 0.000000 3 H 3.276075 3.280859 0.000000 4 H 2.167005 3.214130 2.542032 0.000000 5 H 1.073984 2.204986 4.266863 2.627231 0.000000 6 H 2.215755 1.091630 4.293804 4.251994 2.700739 7 C 2.242994 2.248774 1.067500 2.089203 3.271104 8 N 2.216370 1.392702 2.165392 3.149622 3.265823 9 N 1.386743 2.220167 2.168580 1.021360 2.187380 10 C 3.673486 2.596143 2.791682 4.510534 4.692725 11 H 4.221410 3.272507 2.833437 4.792041 5.249027 12 H 4.221374 3.272733 2.833093 4.791867 5.249060 13 H 4.012591 2.712069 3.841420 5.265838 4.916984 14 Cl 4.450072 3.132034 5.611871 6.312250 4.987551 6 7 8 9 10 6 H 0.000000 7 C 3.298203 0.000000 8 N 2.218570 1.353713 0.000000 9 N 3.283953 1.354190 2.174235 0.000000 10 C 2.978568 2.477211 1.486584 3.595658 0.000000 11 H 3.704846 2.770423 2.108557 3.967315 1.091120 12 H 3.705493 2.770102 2.108476 3.967165 1.091231 13 H 2.661461 3.364506 2.116370 4.281341 1.103122 14 Cl 2.290700 4.848686 3.502000 5.295867 3.186902 11 12 13 14 11 H 0.000000 12 H 1.789612 0.000000 13 H 1.798661 1.799799 0.000000 14 Cl 3.820469 3.837326 2.176899 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.548593 -1.410114 0.003956 2 6 0 -0.324600 -0.783835 0.009991 3 1 0 -2.406789 1.751510 -0.013461 4 1 0 -3.528576 -0.529613 -0.013225 5 1 0 -1.751688 -2.464718 0.006201 6 1 0 0.661475 -1.252076 0.017921 7 6 0 -1.918826 0.802088 -0.006477 8 7 0 -0.582716 0.584724 0.003581 9 7 0 -2.513755 -0.414419 -0.006448 10 6 0 0.384565 1.713569 0.006241 11 1 0 0.227870 2.313053 -0.891873 12 1 0 0.214936 2.319661 0.897680 13 1 0 1.408197 1.302481 0.014081 14 17 0 2.782035 -0.386040 -0.004677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273383 1.0866729 0.8812785 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 339.6520546705 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.91D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000059 0.000031 -0.009048 Ang= 1.04 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.660890849 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006600600 0.006541680 -0.001853944 2 6 0.004473601 -0.015780836 0.001987559 3 1 -0.004008794 0.001671203 0.000264077 4 1 0.007064210 0.001264588 -0.001099091 5 1 -0.003392765 -0.001700934 0.000692898 6 1 -0.006747974 0.014345324 -0.001477326 7 6 0.018622790 -0.003529113 -0.001881119 8 7 -0.010912815 0.000125276 0.001363928 9 7 -0.017787665 -0.005535661 0.003109266 10 6 -0.000782316 0.009691857 -0.001106831 11 1 -0.000600868 -0.000825228 -0.001078676 12 1 -0.000339857 -0.000498538 0.001349957 13 1 0.002803744 -0.004754414 0.000177046 14 17 0.005008110 -0.001015202 -0.000447743 ------------------------------------------------------------------- Cartesian Forces: Max 0.018622790 RMS 0.006362614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012034768 RMS 0.002998887 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.12D-02 DEPred=-2.13D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0227D-01 Trust test= 9.95D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.00542 0.01208 0.01262 0.01446 Eigenvalues --- 0.01647 0.01729 0.01732 0.01800 0.03963 Eigenvalues --- 0.05081 0.05528 0.07780 0.10965 0.12108 Eigenvalues --- 0.15479 0.16000 0.16000 0.18215 0.19852 Eigenvalues --- 0.22219 0.22465 0.23650 0.34253 0.34650 Eigenvalues --- 0.35284 0.35473 0.36749 0.37230 0.37288 Eigenvalues --- 0.38138 0.39353 0.43716 0.46534 0.46782 Eigenvalues --- 0.53478 RFO step: Lambda=-2.99575823D-03 EMin= 3.50706620D-03 Quartic linear search produced a step of 0.10705. Iteration 1 RMS(Cart)= 0.01913540 RMS(Int)= 0.00037411 Iteration 2 RMS(Cart)= 0.00045030 RMS(Int)= 0.00009836 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59823 -0.00191 -0.01213 0.00103 -0.01112 2.58712 R2 2.02954 -0.00047 -0.00219 -0.00047 -0.00266 2.02688 R3 2.62056 0.00347 -0.00304 0.01018 0.00714 2.62771 R4 2.06288 0.00021 0.00138 0.00167 0.00321 2.06609 R5 2.63183 0.00208 -0.00185 0.00627 0.00452 2.63634 R6 2.01728 0.00434 0.01684 0.00246 0.01930 2.03658 R7 1.93009 -0.00551 -0.01374 -0.01118 -0.02492 1.90517 R8 4.32880 -0.00213 -0.00270 -0.04528 -0.04788 4.28092 R9 2.55815 -0.00408 -0.00771 -0.00712 -0.01482 2.54333 R10 2.55905 -0.00086 -0.00761 0.00063 -0.00696 2.55209 R11 2.80924 0.00602 0.00335 0.01606 0.01938 2.82862 R12 2.06192 0.00107 0.00427 0.00126 0.00554 2.06745 R13 2.06213 0.00104 0.00429 0.00119 0.00548 2.06761 R14 2.08460 0.00359 0.00670 0.00606 0.01260 2.09720 R15 4.11374 0.00172 0.00432 0.02655 0.03072 4.14446 A1 2.23397 0.00337 0.00304 0.02042 0.02345 2.25741 A2 1.86771 0.00104 -0.00033 0.00864 0.00833 1.87604 A3 2.18151 -0.00440 -0.00271 -0.02906 -0.03178 2.14973 A4 2.22534 0.00541 0.00211 0.02880 0.03076 2.25610 A5 1.85729 0.00079 -0.00144 0.00321 0.00163 1.85892 A6 2.20055 -0.00620 -0.00067 -0.03201 -0.03240 2.16816 A7 2.31037 0.01203 0.00604 0.06175 0.06818 2.37856 A8 2.20684 -0.00303 0.00156 -0.01546 -0.01393 2.19292 A9 2.21198 -0.00237 0.00213 -0.01125 -0.00916 2.20282 A10 1.86436 0.00540 -0.00369 0.02671 0.02308 1.88744 A11 1.91851 -0.00275 0.00282 -0.01553 -0.01271 1.90580 A12 2.24668 -0.00399 -0.00259 -0.01285 -0.01538 2.23130 A13 2.11800 0.00674 -0.00023 0.02838 0.02809 2.14609 A14 2.22762 -0.00232 -0.00460 -0.01759 -0.02222 2.20540 A15 1.91691 -0.00448 0.00264 -0.02303 -0.02033 1.89657 A16 2.13866 0.00680 0.00196 0.04061 0.04255 2.18121 A17 1.89894 -0.00055 -0.00125 -0.00523 -0.00642 1.89252 A18 1.89872 -0.00058 -0.00128 -0.00497 -0.00618 1.89253 A19 1.89739 -0.00119 -0.00142 -0.01111 -0.01279 1.88460 A20 1.92296 0.00060 0.00132 0.00807 0.00929 1.93225 A21 1.92182 0.00080 0.00120 0.00576 0.00697 1.92879 A22 1.92349 0.00087 0.00138 0.00691 0.00821 1.93170 A23 2.63544 0.00545 0.00229 0.02276 0.02470 2.66014 A24 1.27546 -0.00609 -0.00365 -0.02856 -0.03234 1.24312 D1 0.00029 0.00002 0.00003 0.00088 0.00095 0.00124 D2 3.14158 -0.00001 0.00000 -0.00026 -0.00026 3.14132 D3 -3.14088 0.00003 0.00007 0.00072 0.00086 -3.14002 D4 0.00041 0.00000 0.00005 -0.00041 -0.00035 0.00006 D5 3.14129 -0.00001 -0.00004 -0.00009 -0.00013 3.14116 D6 -0.00039 0.00000 -0.00004 0.00042 0.00037 -0.00002 D7 0.00010 0.00000 0.00000 -0.00025 -0.00023 -0.00012 D8 -3.14158 0.00001 0.00000 0.00025 0.00027 -3.14130 D9 3.12165 -0.00005 -0.00010 -0.00350 -0.00367 3.11798 D10 -0.01958 -0.00002 -0.00008 -0.00216 -0.00228 -0.02186 D11 -0.00030 -0.00001 -0.00005 0.00029 0.00022 -0.00009 D12 3.14154 -0.00001 -0.00002 0.00047 0.00042 -3.14123 D13 3.14099 -0.00003 -0.00007 -0.00081 -0.00090 3.14009 D14 -0.00035 -0.00003 -0.00004 -0.00063 -0.00070 -0.00105 D15 0.02484 0.00002 0.00007 0.00229 0.00241 0.02725 D16 -3.14115 0.00000 0.00002 -0.00005 -0.00001 -3.14116 D17 0.00021 0.00000 0.00000 -0.00022 -0.00021 0.00000 D18 0.00007 0.00001 0.00002 -0.00003 0.00001 0.00008 D19 3.14143 0.00001 0.00000 -0.00021 -0.00019 3.14124 D20 3.14141 0.00000 0.00001 -0.00023 -0.00021 3.14120 D21 -0.00026 0.00001 0.00001 0.00024 0.00027 0.00001 D22 0.00020 -0.00001 0.00001 -0.00024 -0.00024 -0.00004 D23 -3.14148 0.00000 0.00002 0.00023 0.00025 -3.14123 D24 2.09348 -0.00004 -0.00008 -0.00117 -0.00127 2.09221 D25 -2.09449 0.00001 0.00000 0.00258 0.00256 -2.09193 D26 0.00044 0.00002 0.00006 0.00147 0.00145 0.00188 D27 -1.04783 -0.00004 -0.00006 -0.00096 -0.00104 -1.04887 D28 1.04737 0.00001 0.00003 0.00279 0.00280 1.05017 D29 -3.14088 0.00002 0.00009 0.00168 0.00168 -3.13920 D30 0.03112 0.00001 -0.00003 -0.00013 -0.00015 0.03097 D31 -2.04765 0.00093 0.00165 0.00958 0.01133 -2.03632 D32 2.11061 -0.00091 -0.00162 -0.00888 -0.01065 2.09995 D33 -0.03790 0.00006 0.00002 -0.00086 -0.00078 -0.03868 Item Value Threshold Converged? Maximum Force 0.012035 0.000450 NO RMS Force 0.002999 0.000300 NO Maximum Displacement 0.077061 0.001800 NO RMS Displacement 0.019054 0.001200 NO Predicted change in Energy=-1.718533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.933872 -8.864852 1.327363 2 6 0 11.335933 -7.578764 1.085284 3 1 0 8.098215 -7.239000 1.445722 4 1 0 8.964954 -9.640977 1.692354 5 1 0 11.520329 -9.761004 1.385694 6 1 0 12.341233 -7.191548 0.898731 7 6 0 9.119331 -7.574351 1.366182 8 7 0 10.184685 -6.791334 1.114638 9 7 0 9.554209 -8.845924 1.499784 10 6 0 10.077963 -5.312647 0.908166 11 1 0 9.429257 -5.129607 0.046411 12 1 0 9.654335 -4.866646 1.813013 13 1 0 11.097906 -4.918855 0.717711 14 17 0 13.259240 -5.171078 0.443940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369043 0.000000 3 H 3.270834 3.275389 0.000000 4 H 2.147609 3.200437 2.565455 0.000000 5 H 1.072578 2.210525 4.251467 2.576506 0.000000 6 H 2.228079 1.093328 4.278394 4.246033 2.741008 7 C 2.226984 2.234334 1.077713 2.097895 3.247556 8 N 2.214952 1.395092 2.159486 3.153088 3.267470 9 N 1.390524 2.225320 2.169112 1.008173 2.171639 10 C 3.677835 2.597912 2.814108 4.537420 4.700674 11 H 4.225726 3.273078 2.859944 4.824641 5.255102 12 H 4.225958 3.273063 2.860852 4.825354 5.255404 13 H 3.996183 2.695715 3.861505 5.272367 4.906226 14 Cl 4.453284 3.147599 5.649428 6.322928 4.997813 6 7 8 9 10 6 H 0.000000 7 C 3.278063 0.000000 8 N 2.203971 1.345871 0.000000 9 N 3.296320 1.350506 2.183387 0.000000 10 C 2.941556 2.498811 1.496841 3.620549 0.000000 11 H 3.668467 2.795464 2.114974 3.992357 1.094050 12 H 3.668855 2.795989 2.115046 3.992843 1.094132 13 H 2.596876 3.374453 2.120778 4.291446 1.109789 14 Cl 2.265363 4.874945 3.539484 5.324148 3.218085 11 12 13 14 11 H 0.000000 12 H 1.800192 0.000000 13 H 1.810926 1.812818 0.000000 14 Cl 3.850782 3.868123 2.193155 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536959 -1.408437 0.004382 2 6 0 -0.326187 -0.769481 0.011197 3 1 0 -2.434916 1.736663 -0.014973 4 1 0 -3.521339 -0.587395 -0.014355 5 1 0 -1.751162 -2.459406 0.006524 6 1 0 0.680839 -1.195155 0.019230 7 6 0 -1.932930 0.783031 -0.007101 8 7 0 -0.599815 0.598494 0.003897 9 7 0 -2.525469 -0.430543 -0.006976 10 6 0 0.379103 1.730857 0.006628 11 1 0 0.220804 2.327174 -0.896862 12 1 0 0.207891 2.334051 0.903271 13 1 0 1.401675 1.299666 0.013756 14 17 0 2.798532 -0.391005 -0.005040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5043862 1.0759915 0.8734413 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.9702036870 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.77D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000092 0.000001 -0.001555 Ang= 0.18 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.663209796 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006143345 -0.000427627 -0.000708745 2 6 0.007545656 -0.009852889 0.000656873 3 1 0.002584256 -0.000867790 -0.000192052 4 1 -0.002370843 -0.004386751 0.000944984 5 1 -0.000363427 -0.001006648 0.000208235 6 1 -0.005391234 0.011159258 -0.001171150 7 6 -0.005550270 0.002695136 0.000288465 8 7 -0.005202276 -0.000455029 0.000729038 9 7 -0.001408131 0.005633506 -0.000678379 10 6 0.000107129 0.005041269 -0.000640110 11 1 0.000674733 -0.000502925 0.000922036 12 1 0.000467414 -0.000784626 -0.000898580 13 1 -0.000591400 -0.005113716 0.000733714 14 17 0.003355048 -0.001131168 -0.000194328 ------------------------------------------------------------------- Cartesian Forces: Max 0.011159258 RMS 0.003622140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008734236 RMS 0.002084806 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-03 DEPred=-1.72D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 8.4853D-01 4.3154D-01 Trust test= 1.35D+00 RLast= 1.44D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00529 0.01201 0.01259 0.01442 Eigenvalues --- 0.01646 0.01732 0.01732 0.01800 0.03532 Eigenvalues --- 0.04814 0.05579 0.07860 0.08744 0.11058 Eigenvalues --- 0.12023 0.16000 0.16004 0.16910 0.19761 Eigenvalues --- 0.21342 0.22589 0.28016 0.34428 0.34795 Eigenvalues --- 0.35416 0.36529 0.37023 0.37230 0.37963 Eigenvalues --- 0.39132 0.40025 0.43462 0.46545 0.47660 Eigenvalues --- 0.63658 RFO step: Lambda=-2.01474746D-03 EMin= 3.46157463D-03 Quartic linear search produced a step of 0.58453. Iteration 1 RMS(Cart)= 0.02655632 RMS(Int)= 0.00086764 Iteration 2 RMS(Cart)= 0.00102225 RMS(Int)= 0.00030383 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00030383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58712 -0.00041 -0.00650 -0.00887 -0.01531 2.57180 R2 2.02688 0.00065 -0.00155 0.00135 -0.00021 2.02667 R3 2.62771 0.00612 0.00418 0.01840 0.02253 2.65024 R4 2.06609 -0.00026 0.00188 0.00229 0.00469 2.07078 R5 2.63634 0.00411 0.00264 0.01317 0.01624 2.65258 R6 2.03658 -0.00273 0.01128 0.00292 0.01420 2.05078 R7 1.90517 0.00503 -0.01457 0.01284 -0.00172 1.90345 R8 4.28092 -0.00236 -0.02799 -0.07394 -0.10158 4.17933 R9 2.54333 -0.00014 -0.00866 -0.00590 -0.01457 2.52876 R10 2.55209 0.00139 -0.00407 -0.00109 -0.00524 2.54685 R11 2.82862 0.00088 0.01133 0.00403 0.01527 2.84389 R12 2.06745 -0.00121 0.00324 -0.00211 0.00113 2.06858 R13 2.06761 -0.00124 0.00320 -0.00223 0.00097 2.06858 R14 2.09720 -0.00031 0.00736 0.00068 0.00752 2.10472 R15 4.14446 0.00114 0.01796 0.02650 0.04396 4.18842 A1 2.25741 0.00174 0.01371 0.01432 0.02795 2.28537 A2 1.87604 -0.00170 0.00487 -0.00910 -0.00408 1.87196 A3 2.14973 -0.00003 -0.01858 -0.00522 -0.02387 2.12586 A4 2.25610 0.00443 0.01798 0.03321 0.05057 2.30667 A5 1.85892 -0.00015 0.00095 -0.00361 -0.00291 1.85602 A6 2.16816 -0.00428 -0.01894 -0.02960 -0.04767 2.12049 A7 2.37856 0.00873 0.03986 0.07166 0.11276 2.49131 A8 2.19292 0.00105 -0.00814 0.00870 0.00053 2.19345 A9 2.20282 0.00101 -0.00535 0.00863 0.00325 2.20608 A10 1.88744 -0.00206 0.01349 -0.01733 -0.00379 1.88366 A11 1.90580 0.00216 -0.00743 0.01522 0.00782 1.91361 A12 2.23130 -0.00414 -0.00899 -0.02509 -0.03385 2.19746 A13 2.14609 0.00198 0.01642 0.00986 0.02603 2.17212 A14 2.20540 -0.00155 -0.01299 -0.01540 -0.02840 2.17700 A15 1.89657 0.00176 -0.01189 0.01482 0.00296 1.89953 A16 2.18121 -0.00021 0.02487 0.00058 0.02544 2.20665 A17 1.89252 -0.00017 -0.00376 -0.00221 -0.00577 1.88675 A18 1.89253 -0.00019 -0.00361 -0.00216 -0.00558 1.88695 A19 1.88460 -0.00035 -0.00748 -0.01169 -0.01996 1.86464 A20 1.93225 0.00014 0.00543 0.00478 0.01003 1.94228 A21 1.92879 0.00026 0.00408 0.00516 0.00938 1.93817 A22 1.93170 0.00027 0.00480 0.00537 0.01007 1.94177 A23 2.66014 0.00523 0.01444 0.03036 0.04369 2.70383 A24 1.24312 -0.00520 -0.01890 -0.03564 -0.05499 1.18813 D1 0.00124 0.00002 0.00055 0.00082 0.00146 0.00270 D2 3.14132 0.00000 -0.00015 0.00037 0.00018 3.14150 D3 -3.14002 0.00003 0.00050 0.00145 0.00213 -3.13789 D4 0.00006 0.00001 -0.00020 0.00101 0.00085 0.00091 D5 3.14116 -0.00001 -0.00008 -0.00052 -0.00062 3.14054 D6 -0.00002 -0.00001 0.00022 -0.00104 -0.00084 -0.00086 D7 -0.00012 0.00000 -0.00013 0.00006 -0.00004 -0.00016 D8 -3.14130 0.00000 0.00016 -0.00046 -0.00026 -3.14156 D9 3.11798 -0.00002 -0.00215 -0.00183 -0.00414 3.11384 D10 -0.02186 -0.00001 -0.00133 -0.00135 -0.00275 -0.02460 D11 -0.00009 -0.00001 0.00013 -0.00064 -0.00059 -0.00067 D12 -3.14123 -0.00001 0.00024 -0.00044 -0.00029 -3.14152 D13 3.14009 -0.00001 -0.00053 -0.00099 -0.00160 3.13849 D14 -0.00105 -0.00001 -0.00041 -0.00079 -0.00130 -0.00235 D15 0.02725 -0.00002 0.00141 0.00137 0.00292 0.03017 D16 -3.14116 0.00000 -0.00001 0.00005 0.00007 -3.14109 D17 0.00000 0.00000 -0.00012 -0.00014 -0.00024 -0.00024 D18 0.00008 0.00000 0.00001 -0.00001 0.00007 0.00015 D19 3.14124 0.00000 -0.00011 -0.00020 -0.00024 3.14100 D20 3.14120 0.00001 -0.00013 0.00059 0.00047 -3.14152 D21 0.00001 0.00000 0.00016 0.00008 0.00026 0.00027 D22 -0.00004 0.00001 -0.00014 0.00065 0.00047 0.00043 D23 -3.14123 0.00000 0.00015 0.00014 0.00026 -3.14096 D24 2.09221 0.00003 -0.00074 -0.00067 -0.00149 2.09072 D25 -2.09193 -0.00001 0.00150 0.00254 0.00400 -2.08794 D26 0.00188 0.00001 0.00085 0.00106 0.00169 0.00357 D27 -1.04887 0.00002 -0.00061 -0.00045 -0.00115 -1.05002 D28 1.05017 -0.00001 0.00163 0.00276 0.00434 1.05451 D29 -3.13920 0.00000 0.00098 0.00128 0.00203 -3.13716 D30 0.03097 0.00002 -0.00009 -0.00039 -0.00044 0.03053 D31 -2.03632 0.00028 0.00662 0.00636 0.01321 -2.02311 D32 2.09995 -0.00027 -0.00623 -0.00701 -0.01357 2.08638 D33 -0.03868 0.00004 -0.00046 -0.00012 -0.00041 -0.03909 Item Value Threshold Converged? Maximum Force 0.008734 0.000450 NO RMS Force 0.002085 0.000300 NO Maximum Displacement 0.133202 0.001800 NO RMS Displacement 0.026563 0.001200 NO Predicted change in Energy=-1.383022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.943124 -8.854874 1.325464 2 6 0 11.327393 -7.571472 1.085937 3 1 0 8.073309 -7.252407 1.450095 4 1 0 8.992393 -9.662566 1.690740 5 1 0 11.515248 -9.759885 1.387267 6 1 0 12.307402 -7.121061 0.892273 7 6 0 9.103974 -7.582345 1.368945 8 7 0 10.157688 -6.796217 1.119207 9 7 0 9.551562 -8.846845 1.499684 10 6 0 10.078760 -5.308282 0.907989 11 1 0 9.436216 -5.121328 0.041713 12 1 0 9.663976 -4.857292 1.815080 13 1 0 11.117600 -4.953670 0.719459 14 17 0 13.302817 -5.198345 0.441138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360939 0.000000 3 H 3.289267 3.289906 0.000000 4 H 2.142696 3.192286 2.590655 0.000000 5 H 1.072469 2.217034 4.258913 2.542904 0.000000 6 H 2.248337 1.095807 4.272700 4.252774 2.799271 7 C 2.236894 2.241385 1.085226 2.107919 3.249039 8 N 2.213034 1.403687 2.159220 3.146509 3.270803 9 N 1.402449 2.225160 2.174839 1.007260 2.168488 10 C 3.674197 2.590904 2.845230 4.555511 4.702124 11 H 4.225891 3.266522 2.895264 4.851712 5.258241 12 H 4.225708 3.265790 2.898277 4.853570 5.257913 13 H 3.951845 2.651643 3.884036 5.256767 4.868654 14 Cl 4.440764 3.154330 5.708320 6.330129 4.989810 6 7 8 9 10 6 H 0.000000 7 C 3.271384 0.000000 8 N 2.185931 1.338163 0.000000 9 N 3.307860 1.347734 2.171917 0.000000 10 C 2.872849 2.516754 1.504923 3.626219 0.000000 11 H 3.600847 2.815766 2.118200 4.002307 1.094645 12 H 3.600545 2.817544 2.118353 4.003579 1.094647 13 H 2.478523 3.374383 2.115706 4.268259 1.113770 14 Cl 2.211608 4.916764 3.592327 5.338912 3.259537 11 12 13 14 11 H 0.000000 12 H 1.807324 0.000000 13 H 1.820578 1.822826 0.000000 14 Cl 3.887940 3.904510 2.216416 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501446 -1.422183 0.005400 2 6 0 -0.316007 -0.753718 0.012029 3 1 0 -2.490766 1.714702 -0.016412 4 1 0 -3.507029 -0.668301 -0.015723 5 1 0 -1.715723 -2.473025 0.007852 6 1 0 0.723637 -1.099957 0.019307 7 6 0 -1.962870 0.766563 -0.007832 8 7 0 -0.633536 0.613560 0.004065 9 7 0 -2.521596 -0.459901 -0.007678 10 6 0 0.354160 1.749008 0.007180 11 1 0 0.194422 2.341251 -0.899451 12 1 0 0.182433 2.347006 0.907824 13 1 0 1.370169 1.292747 0.013108 14 17 0 2.816809 -0.386357 -0.005404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4597431 1.0675511 0.8662421 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 338.2002419286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.54D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000087 -0.000005 -0.004599 Ang= 0.53 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.665003171 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002648732 -0.004675196 0.000924519 2 6 0.003246313 -0.000113258 -0.000187747 3 1 0.007372053 -0.002758480 -0.000520484 4 1 -0.004943259 -0.003302318 0.001122316 5 1 0.001288173 0.000013495 -0.000168624 6 1 -0.002472855 0.006807707 -0.000852865 7 6 -0.013154326 0.002516346 0.001250957 8 7 0.003131209 0.005500949 -0.001254200 9 7 0.006072175 0.000554149 -0.000772284 10 6 0.001553287 -0.000754576 -0.000094622 11 1 0.001214622 0.000415100 0.001627302 12 1 0.000821457 -0.000101779 -0.001909025 13 1 -0.003263739 -0.003213553 0.000845879 14 17 0.001783623 -0.000888587 -0.000011121 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154326 RMS 0.003421381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007879022 RMS 0.001891558 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.79D-03 DEPred=-1.38D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4853D-01 6.1807D-01 Trust test= 1.30D+00 RLast= 2.06D-01 DXMaxT set to 6.18D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00337 0.00509 0.01190 0.01262 0.01431 Eigenvalues --- 0.01645 0.01732 0.01735 0.01800 0.02767 Eigenvalues --- 0.04626 0.05630 0.07532 0.07996 0.10788 Eigenvalues --- 0.11907 0.16000 0.16017 0.17510 0.19847 Eigenvalues --- 0.21205 0.22601 0.29266 0.34577 0.35055 Eigenvalues --- 0.35424 0.36560 0.37063 0.37230 0.38125 Eigenvalues --- 0.39216 0.40833 0.46107 0.46513 0.47440 Eigenvalues --- 0.61728 RFO step: Lambda=-8.63092020D-04 EMin= 3.36678283D-03 Quartic linear search produced a step of 0.44855. Iteration 1 RMS(Cart)= 0.02160741 RMS(Int)= 0.00058319 Iteration 2 RMS(Cart)= 0.00063939 RMS(Int)= 0.00028212 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00028212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57180 0.00523 -0.00687 0.01160 0.00480 2.57660 R2 2.02667 0.00067 -0.00009 0.00090 0.00081 2.02748 R3 2.65024 0.00103 0.01011 0.00032 0.01040 2.66064 R4 2.07078 0.00062 0.00210 0.00477 0.00737 2.07815 R5 2.65258 -0.00035 0.00729 -0.00246 0.00526 2.65784 R6 2.05078 -0.00788 0.00637 -0.01120 -0.00483 2.04595 R7 1.90345 0.00563 -0.00077 0.00892 0.00814 1.91159 R8 4.17933 -0.00163 -0.04556 -0.04049 -0.08570 4.09363 R9 2.52876 0.00479 -0.00653 0.00866 0.00211 2.53087 R10 2.54685 0.00331 -0.00235 0.00530 0.00287 2.54971 R11 2.84389 -0.00227 0.00685 -0.00520 0.00156 2.84545 R12 2.06858 -0.00193 0.00050 -0.00374 -0.00323 2.06535 R13 2.06858 -0.00194 0.00044 -0.00374 -0.00330 2.06528 R14 2.10472 -0.00297 0.00337 -0.00712 -0.00426 2.10046 R15 4.18842 0.00065 0.01972 0.01636 0.03559 4.22401 A1 2.28537 -0.00097 0.01254 -0.00444 0.00803 2.29340 A2 1.87196 -0.00033 -0.00183 0.00114 -0.00053 1.87143 A3 2.12586 0.00130 -0.01071 0.00329 -0.00749 2.11836 A4 2.30667 0.00227 0.02268 0.01608 0.03816 2.34483 A5 1.85602 0.00049 -0.00130 0.00111 -0.00042 1.85560 A6 2.12049 -0.00277 -0.02138 -0.01719 -0.03775 2.08274 A7 2.49131 0.00471 0.05058 0.03808 0.08979 2.58111 A8 2.19345 0.00063 0.00024 0.00075 0.00098 2.19443 A9 2.20608 -0.00016 0.00146 -0.00437 -0.00293 2.20315 A10 1.88366 -0.00046 -0.00170 0.00362 0.00195 1.88561 A11 1.91361 0.00000 0.00351 -0.00277 0.00076 1.91437 A12 2.19746 -0.00166 -0.01518 -0.00920 -0.02417 2.17328 A13 2.17212 0.00166 0.01168 0.01197 0.02341 2.19553 A14 2.17700 0.00196 -0.01274 0.01181 -0.00094 2.17607 A15 1.89953 0.00030 0.00133 -0.00310 -0.00176 1.89777 A16 2.20665 -0.00225 0.01141 -0.00871 0.00270 2.20935 A17 1.88675 0.00060 -0.00259 0.00686 0.00444 1.89118 A18 1.88695 0.00059 -0.00250 0.00676 0.00442 1.89137 A19 1.86464 0.00024 -0.00895 -0.00516 -0.01486 1.84978 A20 1.94228 -0.00039 0.00450 -0.00239 0.00200 1.94427 A21 1.93817 -0.00044 0.00421 -0.00240 0.00202 1.94019 A22 1.94177 -0.00051 0.00452 -0.00316 0.00141 1.94317 A23 2.70383 0.00295 0.01960 0.01344 0.03198 2.73581 A24 1.18813 -0.00347 -0.02466 -0.01986 -0.04490 1.14323 D1 0.00270 0.00002 0.00066 0.00139 0.00215 0.00486 D2 3.14150 -0.00001 0.00008 -0.00101 -0.00096 3.14055 D3 -3.13789 -0.00001 0.00095 -0.00087 0.00025 -3.13764 D4 0.00091 -0.00004 0.00038 -0.00327 -0.00286 -0.00195 D5 3.14054 0.00002 -0.00028 0.00164 0.00134 -3.14130 D6 -0.00086 0.00004 -0.00038 0.00341 0.00303 0.00217 D7 -0.00016 0.00000 -0.00002 -0.00036 -0.00034 -0.00050 D8 -3.14156 0.00002 -0.00012 0.00141 0.00135 -3.14021 D9 3.11384 -0.00002 -0.00186 -0.00034 -0.00229 3.11155 D10 -0.02460 0.00001 -0.00123 0.00233 0.00106 -0.02354 D11 -0.00067 0.00002 -0.00026 0.00210 0.00177 0.00110 D12 -3.14152 0.00001 -0.00013 0.00154 0.00134 -3.14017 D13 3.13849 0.00001 -0.00072 0.00007 -0.00064 3.13785 D14 -0.00235 0.00000 -0.00058 -0.00049 -0.00107 -0.00342 D15 0.03017 -0.00004 0.00131 -0.00260 -0.00120 0.02897 D16 -3.14109 -0.00001 0.00003 -0.00072 -0.00068 3.14141 D17 -0.00024 0.00000 -0.00011 -0.00018 -0.00027 -0.00051 D18 0.00015 0.00000 0.00003 0.00002 0.00011 0.00025 D19 3.14100 0.00001 -0.00011 0.00056 0.00052 3.14152 D20 -3.14152 -0.00002 0.00021 -0.00135 -0.00112 3.14055 D21 0.00027 0.00001 0.00012 0.00046 0.00061 0.00088 D22 0.00043 -0.00003 0.00021 -0.00209 -0.00191 -0.00148 D23 -3.14096 -0.00001 0.00012 -0.00029 -0.00018 -3.14115 D24 2.09072 -0.00008 -0.00067 -0.00212 -0.00290 2.08782 D25 -2.08794 0.00013 0.00179 0.00282 0.00464 -2.08330 D26 0.00357 -0.00002 0.00076 -0.00013 0.00049 0.00406 D27 -1.05002 -0.00010 -0.00052 -0.00275 -0.00338 -1.05340 D28 1.05451 0.00012 0.00195 0.00219 0.00415 1.05867 D29 -3.13716 -0.00003 0.00091 -0.00076 0.00000 -3.13716 D30 0.03053 0.00002 -0.00020 -0.00262 -0.00280 0.02772 D31 -2.02311 -0.00061 0.00592 -0.00649 -0.00044 -2.02355 D32 2.08638 0.00060 -0.00609 0.00071 -0.00558 2.08079 D33 -0.03909 0.00004 -0.00018 0.00352 0.00344 -0.03565 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001892 0.000300 NO Maximum Displacement 0.112130 0.001800 NO RMS Displacement 0.021602 0.001200 NO Predicted change in Energy=-6.282658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.946613 -8.850425 1.323103 2 6 0 11.319114 -7.560486 1.085672 3 1 0 8.061118 -7.273687 1.455329 4 1 0 8.997117 -9.679792 1.694525 5 1 0 11.520400 -9.754975 1.383632 6 1 0 12.278756 -7.061724 0.886472 7 6 0 9.092495 -7.592287 1.372066 8 7 0 10.139375 -6.795563 1.121188 9 7 0 9.550110 -8.854874 1.502218 10 6 0 10.081241 -5.306302 0.906727 11 1 0 9.447465 -5.108035 0.038669 12 1 0 9.676046 -4.843810 1.810246 13 1 0 11.128322 -4.982627 0.721453 14 17 0 13.333291 -5.222004 0.443692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363479 0.000000 3 H 3.290846 3.291419 0.000000 4 H 2.150892 3.202161 2.592807 0.000000 5 H 1.072896 2.223753 4.257765 2.543475 0.000000 6 H 2.272599 1.099708 4.261103 4.275089 2.841808 7 C 2.241219 2.245188 1.082671 2.114416 3.251473 8 N 2.216949 1.406468 2.158565 3.154718 3.276313 9 N 1.407950 2.231217 2.172429 1.011569 2.169398 10 C 3.671927 2.577925 2.872711 4.574207 4.699927 11 H 4.231158 3.257883 2.935802 4.883200 5.263083 12 H 4.231384 3.256533 2.939092 4.884779 5.263382 13 H 3.918528 2.610443 3.898112 5.249025 4.833996 14 Cl 4.431144 3.152387 5.747054 6.343411 4.971709 6 7 8 9 10 6 H 0.000000 7 C 3.266430 0.000000 8 N 2.168614 1.339279 0.000000 9 N 3.322656 1.349250 2.175587 0.000000 10 C 2.812649 2.533750 1.505746 3.637180 0.000000 11 H 3.542864 2.841736 2.120928 4.023843 1.092934 12 H 3.542119 2.843706 2.121041 4.024845 1.092899 13 H 2.381885 3.373162 2.103459 4.253780 1.111518 14 Cl 2.166257 4.946158 3.624388 5.350765 3.285931 11 12 13 14 11 H 0.000000 12 H 1.805699 0.000000 13 H 1.818571 1.820398 0.000000 14 Cl 3.908539 3.922492 2.235250 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479066 -1.429668 0.003986 2 6 0 -0.305507 -0.735568 0.011575 3 1 0 -2.532416 1.687984 -0.015044 4 1 0 -3.507504 -0.714483 -0.012896 5 1 0 -1.680126 -2.483556 0.005366 6 1 0 0.756468 -1.021112 0.017242 7 6 0 -1.985744 0.753497 -0.007257 8 7 0 -0.652456 0.627411 0.003424 9 7 0 -2.522472 -0.484403 -0.006029 10 6 0 0.339304 1.760406 0.006017 11 1 0 0.186818 2.353398 -0.899308 12 1 0 0.176832 2.358252 0.906357 13 1 0 1.344922 1.286930 0.010990 14 17 0 2.827387 -0.385910 -0.004730 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4334322 1.0616476 0.8613497 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5844065695 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.47D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000076 -0.000014 -0.002897 Ang= 0.33 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.665821169 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003980936 -0.002672896 0.001179572 2 6 -0.000581619 0.000402300 -0.000158193 3 1 0.005626453 -0.002057516 -0.000397605 4 1 -0.002918824 -0.000089476 0.000369615 5 1 0.001632594 0.000627214 -0.000269977 6 1 -0.000302765 0.002519844 -0.000451954 7 6 -0.011403752 0.002397326 0.001211853 8 7 0.003431478 0.002465143 -0.000733084 9 7 0.007657302 0.000488238 -0.001296582 10 6 0.001374353 -0.003504630 0.000325080 11 1 0.000647271 0.000457414 0.000831111 12 1 0.000449403 0.000200147 -0.001029322 13 1 -0.002653406 -0.000781919 0.000401031 14 17 0.001022449 -0.000451188 0.000018455 ------------------------------------------------------------------- Cartesian Forces: Max 0.011403752 RMS 0.002766993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005995927 RMS 0.001217466 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -8.18D-04 DEPred=-6.28D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.0395D+00 4.7108D-01 Trust test= 1.30D+00 RLast= 1.57D-01 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00494 0.01181 0.01264 0.01425 Eigenvalues --- 0.01645 0.01728 0.01735 0.01800 0.02446 Eigenvalues --- 0.04480 0.05633 0.07495 0.08056 0.10707 Eigenvalues --- 0.11843 0.16001 0.16019 0.17464 0.19977 Eigenvalues --- 0.21115 0.22662 0.30118 0.34554 0.35416 Eigenvalues --- 0.35825 0.36514 0.37038 0.37230 0.38513 Eigenvalues --- 0.39406 0.40625 0.46550 0.46777 0.48137 Eigenvalues --- 0.55189 RFO step: Lambda=-2.73218103D-04 EMin= 3.27080547D-03 Quartic linear search produced a step of 0.43179. Iteration 1 RMS(Cart)= 0.01239219 RMS(Int)= 0.00022960 Iteration 2 RMS(Cart)= 0.00020502 RMS(Int)= 0.00012519 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57660 0.00133 0.00207 -0.00106 0.00103 2.57763 R2 2.02748 0.00033 0.00035 0.00035 0.00070 2.02818 R3 2.66064 -0.00170 0.00449 -0.00521 -0.00074 2.65990 R4 2.07815 0.00079 0.00318 0.00290 0.00630 2.08445 R5 2.65784 -0.00146 0.00227 -0.00331 -0.00086 2.65698 R6 2.04595 -0.00600 -0.00208 -0.00880 -0.01089 2.03506 R7 1.91159 0.00174 0.00352 -0.00146 0.00206 1.91365 R8 4.09363 -0.00071 -0.03700 -0.00594 -0.04278 4.05085 R9 2.53087 0.00228 0.00091 0.00191 0.00281 2.53368 R10 2.54971 0.00149 0.00124 0.00150 0.00271 2.55242 R11 2.84545 -0.00312 0.00067 -0.00752 -0.00690 2.83854 R12 2.06535 -0.00095 -0.00140 -0.00105 -0.00245 2.06290 R13 2.06528 -0.00093 -0.00143 -0.00098 -0.00241 2.06287 R14 2.10046 -0.00198 -0.00184 -0.00347 -0.00554 2.09492 R15 4.22401 0.00062 0.01537 0.01303 0.02818 4.25219 A1 2.29340 -0.00150 0.00347 -0.00759 -0.00416 2.28924 A2 1.87143 -0.00052 -0.00023 -0.00244 -0.00262 1.86881 A3 2.11836 0.00202 -0.00324 0.01003 0.00677 2.12513 A4 2.34483 0.00040 0.01648 0.00031 0.01653 2.36136 A5 1.85560 0.00041 -0.00018 0.00109 0.00079 1.85640 A6 2.08274 -0.00081 -0.01630 -0.00137 -0.01731 2.06543 A7 2.58111 0.00157 0.03877 0.00806 0.04733 2.62844 A8 2.19443 0.00130 0.00042 0.00464 0.00506 2.19948 A9 2.20315 0.00066 -0.00126 0.00189 0.00062 2.20377 A10 1.88561 -0.00196 0.00084 -0.00653 -0.00568 1.87993 A11 1.91437 0.00058 0.00033 0.00237 0.00271 1.91708 A12 2.17328 -0.00066 -0.01044 -0.00306 -0.01341 2.15987 A13 2.19553 0.00008 0.01011 0.00068 0.01070 2.20623 A14 2.17607 0.00153 -0.00040 0.00729 0.00687 2.18294 A15 1.89777 0.00149 -0.00076 0.00554 0.00477 1.90254 A16 2.20935 -0.00301 0.00117 -0.01281 -0.01165 2.19770 A17 1.89118 0.00037 0.00192 0.00304 0.00501 1.89620 A18 1.89137 0.00039 0.00191 0.00316 0.00514 1.89651 A19 1.84978 0.00074 -0.00641 0.00220 -0.00455 1.84524 A20 1.94427 -0.00029 0.00086 -0.00225 -0.00144 1.94284 A21 1.94019 -0.00052 0.00087 -0.00251 -0.00158 1.93861 A22 1.94317 -0.00057 0.00061 -0.00305 -0.00231 1.94087 A23 2.73581 0.00089 0.01381 0.00050 0.01383 2.74964 A24 1.14323 -0.00173 -0.01939 -0.00621 -0.02574 1.11749 D1 0.00486 -0.00003 0.00093 -0.00289 -0.00197 0.00288 D2 3.14055 0.00003 -0.00041 0.00322 0.00283 -3.13980 D3 -3.13764 0.00004 0.00011 0.00336 0.00339 -3.13424 D4 -0.00195 0.00010 -0.00123 0.00946 0.00820 0.00626 D5 -3.14130 -0.00005 0.00058 -0.00436 -0.00375 3.13813 D6 0.00217 -0.00012 0.00131 -0.01036 -0.00906 -0.00689 D7 -0.00050 0.00001 -0.00015 0.00111 0.00100 0.00049 D8 -3.14021 -0.00006 0.00058 -0.00488 -0.00431 3.13866 D9 3.11155 0.00007 -0.00099 0.01027 0.00933 3.12088 D10 -0.02354 0.00000 0.00046 0.00354 0.00403 -0.01952 D11 0.00110 -0.00005 0.00077 -0.00553 -0.00474 -0.00364 D12 -3.14017 -0.00004 0.00058 -0.00397 -0.00337 3.13964 D13 3.13785 0.00000 -0.00028 -0.00052 -0.00078 3.13707 D14 -0.00342 0.00001 -0.00046 0.00104 0.00060 -0.00282 D15 0.02897 -0.00002 -0.00052 -0.00453 -0.00504 0.02393 D16 3.14141 0.00001 -0.00029 0.00157 0.00130 -3.14048 D17 -0.00051 0.00000 -0.00011 -0.00001 -0.00013 -0.00064 D18 0.00025 -0.00003 0.00005 -0.00092 -0.00089 -0.00064 D19 3.14152 -0.00004 0.00022 -0.00250 -0.00231 3.13920 D20 3.14055 0.00005 -0.00048 0.00438 0.00389 -3.13875 D21 0.00088 -0.00003 0.00026 -0.00178 -0.00150 -0.00062 D22 -0.00148 0.00009 -0.00083 0.00689 0.00608 0.00460 D23 -3.14115 0.00001 -0.00008 0.00072 0.00069 -3.14045 D24 2.08782 -0.00004 -0.00125 -0.00171 -0.00300 2.08481 D25 -2.08330 0.00006 0.00200 -0.00078 0.00128 -2.08202 D26 0.00406 -0.00002 0.00021 -0.00152 -0.00126 0.00280 D27 -1.05340 -0.00003 -0.00146 0.00009 -0.00140 -1.05480 D28 1.05867 0.00007 0.00179 0.00102 0.00289 1.06156 D29 -3.13716 0.00000 0.00000 0.00028 0.00035 -3.13681 D30 0.02772 0.00000 -0.00121 -0.00313 -0.00436 0.02336 D31 -2.02355 -0.00061 -0.00019 -0.00673 -0.00686 -2.03041 D32 2.08079 0.00059 -0.00241 0.00034 -0.00211 2.07869 D33 -0.03565 0.00003 0.00148 0.00486 0.00629 -0.02936 Item Value Threshold Converged? Maximum Force 0.005996 0.000450 NO RMS Force 0.001217 0.000300 NO Maximum Displacement 0.055321 0.001800 NO RMS Displacement 0.012409 0.001200 NO Predicted change in Energy=-2.228364D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.948246 -8.846665 1.325091 2 6 0 11.312008 -7.554504 1.083098 3 1 0 8.055115 -7.287375 1.459663 4 1 0 8.995243 -9.681209 1.691340 5 1 0 11.531911 -9.745288 1.386039 6 1 0 12.262225 -7.032450 0.879990 7 6 0 9.083229 -7.596374 1.374604 8 7 0 10.128883 -6.795874 1.122684 9 7 0 9.551599 -8.857055 1.499728 10 6 0 10.082644 -5.310020 0.907318 11 1 0 9.453690 -5.102576 0.039526 12 1 0 9.684349 -4.838765 1.807832 13 1 0 11.131026 -5.000401 0.722939 14 17 0 13.351293 -5.238033 0.445141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364025 0.000000 3 H 3.289332 3.289455 0.000000 4 H 2.155185 3.203160 2.582239 0.000000 5 H 1.073268 2.222536 4.258506 2.555778 0.000000 6 H 2.283864 1.103044 4.254502 4.283385 2.854634 7 C 2.245877 2.248151 1.076910 2.110592 3.257914 8 N 2.217672 1.406013 2.157694 3.151772 3.276719 9 N 1.407561 2.229184 2.169093 1.012658 2.173366 10 C 3.664923 2.565139 2.885463 4.572136 4.690539 11 H 4.231380 3.248744 2.957389 4.889023 5.261833 12 H 4.230099 3.248038 2.961641 4.892617 5.259787 13 H 3.897402 2.585712 3.903107 5.235392 4.807740 14 Cl 4.423932 3.151461 5.768758 6.345864 4.950837 6 7 8 9 10 6 H 0.000000 7 C 3.266293 0.000000 8 N 2.160097 1.340767 0.000000 9 N 3.325771 1.350682 2.173450 0.000000 10 C 2.778143 2.538622 1.502093 3.635164 0.000000 11 H 3.509795 2.852842 2.120466 4.029627 1.091640 12 H 3.509784 2.855423 2.120687 4.032270 1.091625 13 H 2.330986 3.370047 2.094710 4.239312 1.108586 14 Cl 2.143617 4.964075 3.642782 5.352303 3.301947 11 12 13 14 11 H 0.000000 12 H 1.802693 0.000000 13 H 1.814097 1.815486 0.000000 14 Cl 3.920993 3.932279 2.250162 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463788 -1.434473 0.006880 2 6 0 -0.299587 -0.723699 0.008829 3 1 0 -2.558690 1.667221 -0.012771 4 1 0 -3.502630 -0.736303 -0.015523 5 1 0 -1.645717 -2.492201 0.010823 6 1 0 0.773871 -0.977431 0.012468 7 6 0 -2.000493 0.746294 -0.006038 8 7 0 -0.664460 0.634134 0.003542 9 7 0 -2.517603 -0.501478 -0.007965 10 6 0 0.325080 1.764216 0.006076 11 1 0 0.177204 2.359593 -0.896884 12 1 0 0.169691 2.362558 0.905791 13 1 0 1.325814 1.287265 0.009624 14 17 0 2.833390 -0.383137 -0.004533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4244220 1.0593737 0.8594963 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4871120330 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000019 -0.000011 -0.002226 Ang= 0.26 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.666095159 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003717551 -0.001677553 -0.000121740 2 6 -0.000837857 0.001780323 0.000491300 3 1 0.001837755 -0.000762882 -0.000150419 4 1 -0.001553354 -0.000048379 0.000281346 5 1 0.000886424 0.000532882 -0.000288997 6 1 0.000303212 0.000193954 -0.000046640 7 6 -0.004432482 0.000798934 0.000064771 8 7 0.002441285 0.001239788 -0.000699512 9 7 0.004973277 0.000016786 0.000165144 10 6 0.000686808 -0.003144443 0.000344150 11 1 0.000108312 0.000394014 0.000108445 12 1 0.000106609 0.000329436 -0.000208690 13 1 -0.001385192 0.000562054 0.000046538 14 17 0.000582753 -0.000214914 0.000014305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004973277 RMS 0.001503985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082164 RMS 0.000616787 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.74D-04 DEPred=-2.23D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-02 DXNew= 1.0395D+00 2.6574D-01 Trust test= 1.23D+00 RLast= 8.86D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00321 0.00487 0.01177 0.01265 0.01414 Eigenvalues --- 0.01645 0.01672 0.01734 0.01800 0.02768 Eigenvalues --- 0.04325 0.05610 0.07775 0.08349 0.10523 Eigenvalues --- 0.11837 0.15089 0.16006 0.16027 0.20012 Eigenvalues --- 0.21031 0.22608 0.28715 0.33497 0.34757 Eigenvalues --- 0.35426 0.36503 0.36868 0.37230 0.37497 Eigenvalues --- 0.38595 0.39625 0.46533 0.46801 0.48381 Eigenvalues --- 0.52256 RFO step: Lambda=-1.39776819D-04 EMin= 3.20894266D-03 Quartic linear search produced a step of 0.31251. Iteration 1 RMS(Cart)= 0.00883967 RMS(Int)= 0.00008470 Iteration 2 RMS(Cart)= 0.00007308 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57763 0.00102 0.00032 0.00277 0.00309 2.58072 R2 2.02818 0.00002 0.00022 0.00000 0.00022 2.02840 R3 2.65990 -0.00208 -0.00023 -0.00511 -0.00535 2.65456 R4 2.08445 0.00029 0.00197 0.00101 0.00302 2.08747 R5 2.65698 -0.00151 -0.00027 -0.00338 -0.00362 2.65336 R6 2.03506 -0.00199 -0.00340 -0.00379 -0.00720 2.02787 R7 1.91365 0.00095 0.00064 0.00266 0.00330 1.91695 R8 4.05085 -0.00014 -0.01337 0.00086 -0.01248 4.03837 R9 2.53368 0.00117 0.00088 0.00273 0.00363 2.53731 R10 2.55242 0.00071 0.00085 0.00171 0.00255 2.55497 R11 2.83854 -0.00192 -0.00216 -0.00548 -0.00765 2.83089 R12 2.06290 -0.00007 -0.00076 -0.00001 -0.00077 2.06213 R13 2.06287 -0.00007 -0.00075 0.00000 -0.00075 2.06212 R14 2.09492 -0.00063 -0.00173 -0.00180 -0.00357 2.09135 R15 4.25219 0.00056 0.00881 0.01214 0.02091 4.27310 A1 2.28924 -0.00114 -0.00130 -0.00675 -0.00805 2.28119 A2 1.86881 0.00012 -0.00082 0.00055 -0.00037 1.86844 A3 2.12513 0.00102 0.00211 0.00626 0.00837 2.13350 A4 2.36136 -0.00018 0.00517 -0.00196 0.00318 2.36454 A5 1.85640 0.00006 0.00025 -0.00024 -0.00009 1.85631 A6 2.06543 0.00012 -0.00541 0.00219 -0.00316 2.06226 A7 2.62844 0.00001 0.01479 -0.00004 0.01482 2.64326 A8 2.19948 0.00056 0.00158 0.00213 0.00372 2.20321 A9 2.20377 0.00016 0.00019 -0.00032 -0.00011 2.20366 A10 1.87993 -0.00072 -0.00178 -0.00180 -0.00362 1.87630 A11 1.91708 0.00010 0.00085 0.00052 0.00134 1.91842 A12 2.15987 0.00008 -0.00419 0.00023 -0.00395 2.15593 A13 2.20623 -0.00018 0.00334 -0.00075 0.00261 2.20883 A14 2.18294 0.00098 0.00215 0.00638 0.00852 2.19147 A15 1.90254 0.00045 0.00149 0.00117 0.00257 1.90511 A16 2.19770 -0.00143 -0.00364 -0.00750 -0.01114 2.18655 A17 1.89620 0.00022 0.00157 0.00290 0.00447 1.90067 A18 1.89651 0.00020 0.00161 0.00242 0.00405 1.90056 A19 1.84524 0.00056 -0.00142 0.00242 0.00093 1.84616 A20 1.94284 -0.00017 -0.00045 -0.00219 -0.00267 1.94016 A21 1.93861 -0.00033 -0.00049 -0.00201 -0.00254 1.93607 A22 1.94087 -0.00042 -0.00072 -0.00301 -0.00367 1.93719 A23 2.74964 -0.00036 0.00432 -0.00341 0.00082 2.75046 A24 1.11749 -0.00042 -0.00805 -0.00126 -0.00933 1.10816 D1 0.00288 0.00007 -0.00062 0.00613 0.00541 0.00829 D2 -3.13980 -0.00009 0.00089 -0.00778 -0.00699 3.13639 D3 -3.13424 -0.00018 0.00106 -0.01158 -0.01054 3.13840 D4 0.00626 -0.00033 0.00256 -0.02548 -0.02295 -0.01669 D5 3.13813 0.00017 -0.00117 0.01257 0.01134 -3.13371 D6 -0.00689 0.00039 -0.00283 0.02877 0.02596 0.01907 D7 0.00049 -0.00004 0.00031 -0.00307 -0.00291 -0.00242 D8 3.13866 0.00018 -0.00135 0.01313 0.01171 -3.13282 D9 3.12088 -0.00011 0.00292 -0.00900 -0.00605 3.11484 D10 -0.01952 0.00006 0.00126 0.00615 0.00745 -0.01207 D11 -0.00364 0.00017 -0.00148 0.01414 0.01267 0.00902 D12 3.13964 0.00013 -0.00105 0.01050 0.00946 -3.13409 D13 3.13707 0.00005 -0.00024 0.00303 0.00281 3.13988 D14 -0.00282 0.00001 0.00019 -0.00061 -0.00040 -0.00323 D15 0.02393 -0.00006 -0.00157 -0.00630 -0.00789 0.01604 D16 -3.14048 -0.00004 0.00040 -0.00410 -0.00376 3.13895 D17 -0.00064 0.00000 -0.00004 -0.00034 -0.00044 -0.00107 D18 -0.00064 0.00008 -0.00028 0.00376 0.00344 0.00280 D19 3.13920 0.00012 -0.00072 0.00752 0.00676 -3.13722 D20 -3.13875 -0.00016 0.00122 -0.01201 -0.01080 3.13364 D21 -0.00062 0.00007 -0.00047 0.00439 0.00382 0.00320 D22 0.00460 -0.00029 0.00190 -0.01990 -0.01801 -0.01340 D23 -3.14045 -0.00006 0.00022 -0.00350 -0.00339 3.13934 D24 2.08481 0.00000 -0.00094 0.00005 -0.00088 2.08394 D25 -2.08202 0.00004 0.00040 0.00058 0.00102 -2.08100 D26 0.00280 -0.00003 -0.00039 -0.00038 -0.00070 0.00210 D27 -1.05480 -0.00004 -0.00044 -0.00420 -0.00463 -1.05943 D28 1.06156 0.00000 0.00090 -0.00367 -0.00273 1.05883 D29 -3.13681 -0.00008 0.00011 -0.00464 -0.00445 -3.14126 D30 0.02336 0.00000 -0.00136 -0.00412 -0.00550 0.01787 D31 -2.03041 -0.00042 -0.00214 -0.00793 -0.01004 -2.04045 D32 2.07869 0.00036 -0.00066 -0.00138 -0.00205 2.07664 D33 -0.02936 0.00003 0.00197 0.00557 0.00747 -0.02189 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.036894 0.001800 NO RMS Displacement 0.008842 0.001200 NO Predicted change in Energy=-8.696089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945781 -8.846884 1.314890 2 6 0 11.309046 -7.550690 1.084787 3 1 0 8.053640 -7.294255 1.462061 4 1 0 8.992244 -9.677253 1.707226 5 1 0 11.537392 -9.741021 1.366516 6 1 0 12.258066 -7.022742 0.882654 7 6 0 9.079213 -7.597933 1.375310 8 7 0 10.125613 -6.795929 1.121064 9 7 0 9.554546 -8.856583 1.508896 10 6 0 10.082282 -5.314261 0.904468 11 1 0 9.457930 -5.102247 0.034975 12 1 0 9.683583 -4.837530 1.801432 13 1 0 11.129649 -5.005814 0.723738 14 17 0 13.362477 -5.243445 0.456976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365660 0.000000 3 H 3.285849 3.287212 0.000000 4 H 2.158645 3.205818 2.572890 0.000000 5 H 1.073382 2.220149 4.258206 2.568643 0.000000 6 H 2.288322 1.104639 4.252839 4.288583 2.853513 7 C 2.246688 2.249175 1.073102 2.107440 3.261218 8 N 2.217355 1.404099 2.158166 3.151212 3.275200 9 N 1.404731 2.227890 2.166976 1.014405 2.175817 10 C 3.659713 2.557162 2.889061 4.568184 4.682631 11 H 4.227788 3.244011 2.968754 4.893257 5.255034 12 H 4.231405 3.242984 2.967724 4.889759 5.260226 13 H 3.890641 2.576613 3.904345 5.230496 4.795998 14 Cl 4.422806 3.151842 5.779254 6.349860 4.938258 6 7 8 9 10 6 H 0.000000 7 C 3.267822 0.000000 8 N 2.157694 1.342685 0.000000 9 N 3.326286 1.352031 2.173207 0.000000 10 C 2.766481 2.538306 1.498042 3.632063 0.000000 11 H 3.499661 2.858037 2.119893 4.034454 1.091231 12 H 3.499609 2.857739 2.119815 4.031751 1.091227 13 H 2.316587 3.368666 2.090566 4.233892 1.106697 14 Cl 2.137012 4.973259 3.650823 5.353657 3.311335 11 12 13 14 11 H 0.000000 12 H 1.800379 0.000000 13 H 1.810618 1.811311 0.000000 14 Cl 3.929823 3.937840 2.261228 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458019 -1.435888 -0.004918 2 6 0 -0.296639 -0.717511 0.007620 3 1 0 -2.571198 1.655653 -0.007790 4 1 0 -3.502355 -0.742801 0.003547 5 1 0 -1.625251 -2.496154 -0.009122 6 1 0 0.780622 -0.961904 0.010544 7 6 0 -2.007413 0.742591 -0.004291 8 7 0 -0.668949 0.636309 0.000563 9 7 0 -2.514892 -0.510564 0.003058 10 6 0 0.315772 1.765226 0.000822 11 1 0 0.170459 2.361233 -0.901643 12 1 0 0.163832 2.366457 0.898716 13 1 0 1.316147 1.291929 0.005179 14 17 0 2.837201 -0.381243 -0.001187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4233387 1.0579282 0.8584820 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4677537511 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.42D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000042 -0.000003 -0.001169 Ang= 0.13 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.666135665 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169378 0.000044868 0.002503560 2 6 -0.000929640 0.000567370 -0.001738624 3 1 -0.000683378 0.000181828 0.000139745 4 1 0.000103578 0.000392740 -0.000274494 5 1 0.000234569 0.000235206 0.000168731 6 1 0.000200751 -0.000545048 -0.000112207 7 6 0.000729028 0.000204050 0.001076700 8 7 0.000751423 0.000089391 0.000307250 9 7 0.000946488 -0.000760046 -0.002211695 10 6 0.000161376 -0.001455777 0.000282429 11 1 -0.000121383 0.000133530 -0.000209313 12 1 -0.000090046 0.000224574 0.000180627 13 1 -0.000405553 0.000870744 -0.000168541 14 17 0.000272166 -0.000183432 0.000055833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002503560 RMS 0.000776347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240263 RMS 0.000355646 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.05D-05 DEPred=-8.70D-05 R= 4.66D-01 Trust test= 4.66D-01 RLast= 6.67D-02 DXMaxT set to 6.18D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00486 0.01173 0.01267 0.01493 Eigenvalues --- 0.01558 0.01647 0.01733 0.01800 0.03971 Eigenvalues --- 0.04441 0.05628 0.07702 0.08100 0.09853 Eigenvalues --- 0.11852 0.13354 0.16006 0.16052 0.19877 Eigenvalues --- 0.21045 0.22609 0.28127 0.32236 0.34630 Eigenvalues --- 0.35425 0.36460 0.36815 0.37230 0.37578 Eigenvalues --- 0.38653 0.39715 0.46193 0.46564 0.48360 Eigenvalues --- 0.54725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.23548326D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.61484 0.38516 Iteration 1 RMS(Cart)= 0.00628367 RMS(Int)= 0.00005253 Iteration 2 RMS(Cart)= 0.00004784 RMS(Int)= 0.00003620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58072 0.00005 -0.00119 0.00307 0.00187 2.58260 R2 2.02840 -0.00006 -0.00008 0.00010 0.00001 2.02841 R3 2.65456 -0.00124 0.00206 -0.00603 -0.00398 2.65058 R4 2.08747 -0.00013 -0.00116 0.00204 0.00087 2.08834 R5 2.65336 -0.00072 0.00139 -0.00386 -0.00246 2.65090 R6 2.02787 0.00072 0.00277 -0.00497 -0.00219 2.02567 R7 1.91695 -0.00043 -0.00127 0.00247 0.00120 1.91815 R8 4.03837 0.00000 0.00481 -0.00807 -0.00326 4.03510 R9 2.53731 -0.00010 -0.00140 0.00305 0.00166 2.53897 R10 2.55497 0.00010 -0.00098 0.00237 0.00139 2.55636 R11 2.83089 -0.00050 0.00295 -0.00701 -0.00406 2.82683 R12 2.06213 0.00026 0.00030 -0.00020 0.00010 2.06223 R13 2.06212 0.00028 0.00029 -0.00016 0.00013 2.06225 R14 2.09135 0.00018 0.00137 -0.00267 -0.00129 2.09006 R15 4.27310 0.00041 -0.00805 0.02134 0.01329 4.28639 A1 2.28119 -0.00034 0.00310 -0.00779 -0.00469 2.27650 A2 1.86844 0.00011 0.00014 0.00021 0.00029 1.86872 A3 2.13350 0.00024 -0.00322 0.00767 0.00445 2.13795 A4 2.36454 -0.00031 -0.00122 0.00078 -0.00044 2.36410 A5 1.85631 0.00005 0.00003 0.00004 0.00002 1.85633 A6 2.06226 0.00026 0.00122 -0.00072 0.00049 2.06275 A7 2.64326 -0.00034 -0.00571 0.00956 0.00384 2.64710 A8 2.20321 0.00008 -0.00143 0.00297 0.00154 2.20475 A9 2.20366 0.00001 0.00004 -0.00035 -0.00030 2.20336 A10 1.87630 -0.00008 0.00139 -0.00259 -0.00123 1.87508 A11 1.91842 -0.00011 -0.00052 0.00075 0.00021 1.91864 A12 2.15593 0.00031 0.00152 -0.00200 -0.00047 2.15545 A13 2.20883 -0.00020 -0.00100 0.00125 0.00026 2.20910 A14 2.19147 0.00010 -0.00328 0.00740 0.00411 2.19558 A15 1.90511 0.00005 -0.00099 0.00193 0.00087 1.90598 A16 2.18655 -0.00015 0.00429 -0.00922 -0.00493 2.18162 A17 1.90067 -0.00001 -0.00172 0.00373 0.00200 1.90267 A18 1.90056 0.00005 -0.00156 0.00377 0.00221 1.90277 A19 1.84616 0.00028 -0.00036 0.00171 0.00135 1.84751 A20 1.94016 -0.00003 0.00103 -0.00261 -0.00157 1.93859 A21 1.93607 -0.00017 0.00098 -0.00273 -0.00174 1.93434 A22 1.93719 -0.00010 0.00142 -0.00334 -0.00194 1.93525 A23 2.75046 -0.00075 -0.00032 -0.00223 -0.00254 2.74793 A24 1.10816 0.00023 0.00359 -0.00621 -0.00262 1.10554 D1 0.00829 -0.00021 -0.00208 -0.00493 -0.00692 0.00137 D2 3.13639 0.00023 0.00269 0.00396 0.00676 -3.14003 D3 3.13840 0.00043 0.00406 0.00470 0.00875 -3.13603 D4 -0.01669 0.00088 0.00884 0.01359 0.02244 0.00575 D5 -3.13371 -0.00044 -0.00437 -0.00660 -0.01091 3.13857 D6 0.01907 -0.00107 -0.01000 -0.01630 -0.02632 -0.00724 D7 -0.00242 0.00013 0.00112 0.00190 0.00317 0.00075 D8 -3.13282 -0.00050 -0.00451 -0.00779 -0.01224 3.13813 D9 3.11484 0.00036 0.00233 0.01462 0.01695 3.13178 D10 -0.01207 -0.00012 -0.00287 0.00494 0.00205 -0.01002 D11 0.00902 -0.00041 -0.00488 -0.00658 -0.01145 -0.00243 D12 -3.13409 -0.00033 -0.00364 -0.00547 -0.00910 3.14000 D13 3.13988 -0.00006 -0.00108 0.00050 -0.00056 3.13932 D14 -0.00323 0.00002 0.00015 0.00161 0.00178 -0.00144 D15 0.01604 0.00011 0.00304 -0.00649 -0.00344 0.01259 D16 3.13895 0.00011 0.00145 0.00169 0.00320 -3.14104 D17 -0.00107 0.00003 0.00017 0.00055 0.00076 -0.00031 D18 0.00280 -0.00026 -0.00133 -0.00356 -0.00486 -0.00206 D19 -3.13722 -0.00034 -0.00260 -0.00471 -0.00730 3.13867 D20 3.13364 0.00045 0.00416 0.00689 0.01105 -3.13849 D21 0.00320 -0.00018 -0.00147 -0.00290 -0.00427 -0.00108 D22 -0.01340 0.00081 0.00694 0.01216 0.01911 0.00571 D23 3.13934 0.00018 0.00131 0.00237 0.00379 -3.14006 D24 2.08394 -0.00003 0.00034 -0.00207 -0.00174 2.08220 D25 -2.08100 -0.00004 -0.00039 -0.00068 -0.00108 -2.08208 D26 0.00210 0.00002 0.00027 -0.00172 -0.00147 0.00063 D27 -1.05943 0.00007 0.00178 -0.00077 0.00101 -1.05842 D28 1.05883 0.00005 0.00105 0.00062 0.00166 1.06049 D29 -3.14126 0.00012 0.00172 -0.00043 0.00127 -3.13999 D30 0.01787 -0.00004 0.00212 -0.00556 -0.00344 0.01443 D31 -2.04045 -0.00010 0.00387 -0.00957 -0.00570 -2.04615 D32 2.07664 0.00013 0.00079 -0.00182 -0.00103 2.07561 D33 -0.02189 0.00000 -0.00288 0.00766 0.00479 -0.01709 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.026935 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-6.197692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945889 -8.845127 1.323537 2 6 0 11.307164 -7.549683 1.080554 3 1 0 8.053539 -7.296403 1.465376 4 1 0 8.988378 -9.678201 1.694104 5 1 0 11.542909 -9.735326 1.380769 6 1 0 12.256328 -7.021822 0.876348 7 6 0 9.078402 -7.598052 1.377511 8 7 0 10.125132 -6.795412 1.121988 9 7 0 9.554526 -8.858279 1.500433 10 6 0 10.081952 -5.315771 0.906362 11 1 0 9.455972 -5.101026 0.038645 12 1 0 9.686386 -4.836975 1.803700 13 1 0 11.127885 -5.006492 0.722967 14 17 0 13.366999 -5.248019 0.452701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366652 0.000000 3 H 3.283954 3.286080 0.000000 4 H 2.159440 3.206837 2.568891 0.000000 5 H 1.073389 2.218725 4.258076 2.574310 0.000000 6 H 2.289469 1.105101 4.252739 4.290055 2.850703 7 C 2.246245 2.248979 1.071941 2.106028 3.262169 8 N 2.217114 1.402798 2.158797 3.151189 3.274164 9 N 1.402624 2.227210 2.166483 1.015039 2.176510 10 C 3.657427 2.553791 2.889612 4.565877 4.678881 11 H 4.229550 3.241667 2.970196 4.889757 5.256743 12 H 4.228733 3.241704 2.971437 4.892514 5.255415 13 H 3.889592 2.574457 3.904672 5.229289 4.792371 14 Cl 4.422591 3.151947 5.783965 6.351371 4.931991 6 7 8 9 10 6 H 0.000000 7 C 3.268397 0.000000 8 N 2.157220 1.343565 0.000000 9 N 3.325927 1.352766 2.173529 0.000000 10 C 2.763951 2.537302 1.495894 3.630491 0.000000 11 H 3.497599 2.858367 2.119517 4.032802 1.091283 12 H 3.498305 2.859166 2.119600 4.034878 1.091298 13 H 2.314836 3.368233 2.089250 4.232750 1.106013 14 Cl 2.135286 4.976946 3.654049 5.354126 3.316917 11 12 13 14 11 H 0.000000 12 H 1.799509 0.000000 13 H 1.809012 1.809596 0.000000 14 Cl 3.935630 3.942216 2.268262 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455691 -1.436296 0.004706 2 6 0 -0.295173 -0.714537 0.004647 3 1 0 -2.576701 1.650382 -0.005727 4 1 0 -3.501819 -0.746143 -0.010492 5 1 0 -1.615376 -2.497736 0.007570 6 1 0 0.783023 -0.956896 0.006240 7 6 0 -2.010067 0.740452 -0.002470 8 7 0 -0.670490 0.637118 0.002063 9 7 0 -2.513419 -0.515177 -0.005545 10 6 0 0.310569 1.766375 0.003149 11 1 0 0.164836 2.364847 -0.897680 12 1 0 0.160487 2.367036 0.901822 13 1 0 1.311905 1.296712 0.005562 14 17 0 2.839011 -0.380456 -0.002536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4213862 1.0573524 0.8580248 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.4634951375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000008 -0.000574 Ang= -0.07 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -722.666173266 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056376 0.000284001 -0.000874247 2 6 -0.000336907 0.000109404 0.000550813 3 1 -0.001465156 0.000472538 0.000079049 4 1 0.000819816 0.000544580 -0.000097721 5 1 -0.000131038 -0.000026544 -0.000074692 6 1 0.000146876 -0.000614839 0.000121397 7 6 0.002091534 -0.000360606 -0.000782209 8 7 -0.000244200 -0.000672605 0.000091181 9 7 -0.000564845 -0.000122771 0.000985125 10 6 -0.000055381 -0.000311363 0.000091865 11 1 -0.000175418 -0.000010773 -0.000221196 12 1 -0.000101029 0.000052251 0.000257700 13 1 0.000000588 0.000834691 -0.000176255 14 17 0.000071537 -0.000177965 0.000049190 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091534 RMS 0.000557315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001540370 RMS 0.000308424 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -3.76D-05 DEPred=-6.20D-05 R= 6.07D-01 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 1.0395D+00 1.7058D-01 Trust test= 6.07D-01 RLast= 5.69D-02 DXMaxT set to 6.18D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00485 0.01174 0.01268 0.01498 Eigenvalues --- 0.01646 0.01732 0.01800 0.01861 0.03995 Eigenvalues --- 0.05306 0.05867 0.07094 0.07819 0.10061 Eigenvalues --- 0.11862 0.14012 0.16006 0.16117 0.19731 Eigenvalues --- 0.21140 0.22582 0.28563 0.32866 0.34647 Eigenvalues --- 0.35431 0.36562 0.36958 0.37230 0.37778 Eigenvalues --- 0.38793 0.39868 0.46305 0.46597 0.48481 Eigenvalues --- 0.58179 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-4.10123257D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62688 0.17305 0.20007 Iteration 1 RMS(Cart)= 0.00414332 RMS(Int)= 0.00001824 Iteration 2 RMS(Cart)= 0.00002018 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58260 -0.00055 -0.00132 0.00060 -0.00071 2.58188 R2 2.02841 -0.00005 -0.00005 -0.00003 -0.00008 2.02833 R3 2.65058 -0.00038 0.00256 -0.00311 -0.00055 2.65002 R4 2.08834 -0.00027 -0.00093 -0.00100 -0.00193 2.08641 R5 2.65090 -0.00012 0.00164 -0.00179 -0.00015 2.65075 R6 2.02567 0.00154 0.00226 0.00049 0.00275 2.02842 R7 1.91815 -0.00092 -0.00111 -0.00057 -0.00168 1.91647 R8 4.03510 0.00002 0.00371 0.00833 0.01205 4.04715 R9 2.53897 -0.00062 -0.00135 0.00055 -0.00079 2.53817 R10 2.55636 -0.00027 -0.00103 0.00042 -0.00061 2.55575 R11 2.82683 0.00026 0.00305 -0.00178 0.00127 2.82810 R12 2.06223 0.00027 0.00012 0.00045 0.00057 2.06280 R13 2.06225 0.00027 0.00010 0.00047 0.00057 2.06282 R14 2.09006 0.00040 0.00120 -0.00006 0.00113 2.09119 R15 4.28639 0.00026 -0.00914 0.00338 -0.00577 4.28063 A1 2.27650 0.00011 0.00336 -0.00293 0.00043 2.27693 A2 1.86872 -0.00001 -0.00003 0.00011 0.00009 1.86882 A3 2.13795 -0.00011 -0.00333 0.00282 -0.00052 2.13743 A4 2.36410 -0.00026 -0.00047 -0.00554 -0.00601 2.35808 A5 1.85633 0.00003 0.00001 0.00018 0.00020 1.85653 A6 2.06275 0.00023 0.00045 0.00535 0.00581 2.06857 A7 2.64710 -0.00038 -0.00440 -0.01066 -0.01505 2.63206 A8 2.20475 -0.00007 -0.00132 0.00038 -0.00094 2.20381 A9 2.20336 0.00002 0.00014 0.00019 0.00033 2.20369 A10 1.87508 0.00005 0.00118 -0.00057 0.00062 1.87569 A11 1.91864 -0.00005 -0.00035 -0.00020 -0.00055 1.91809 A12 2.15545 0.00029 0.00097 0.00352 0.00449 2.15994 A13 2.20910 -0.00024 -0.00062 -0.00332 -0.00394 2.20516 A14 2.19558 -0.00034 -0.00324 0.00149 -0.00175 2.19383 A15 1.90598 -0.00001 -0.00084 0.00049 -0.00034 1.90564 A16 2.18162 0.00036 0.00407 -0.00197 0.00210 2.18372 A17 1.90267 -0.00010 -0.00164 0.00028 -0.00136 1.90131 A18 1.90277 -0.00010 -0.00163 0.00032 -0.00131 1.90146 A19 1.84751 0.00016 -0.00069 0.00288 0.00219 1.84970 A20 1.93859 0.00005 0.00112 -0.00107 0.00006 1.93865 A21 1.93434 0.00001 0.00116 -0.00100 0.00018 1.93452 A22 1.93525 -0.00002 0.00146 -0.00119 0.00026 1.93551 A23 2.74793 -0.00077 0.00078 -0.00667 -0.00589 2.74203 A24 1.10554 0.00047 0.00284 0.00562 0.00846 1.11400 D1 0.00137 0.00006 0.00150 -0.00069 0.00081 0.00218 D2 -3.14003 -0.00007 -0.00112 0.00016 -0.00097 -3.14100 D3 -3.13603 -0.00019 -0.00116 -0.00195 -0.00310 -3.13913 D4 0.00575 -0.00032 -0.00378 -0.00110 -0.00488 0.00087 D5 3.13857 0.00017 0.00180 0.00085 0.00264 3.14121 D6 -0.00724 0.00042 0.00463 0.00235 0.00697 -0.00027 D7 0.00075 -0.00006 -0.00060 -0.00028 -0.00089 -0.00013 D8 3.13813 0.00020 0.00222 0.00123 0.00344 3.14158 D9 3.13178 -0.00009 -0.00511 0.00427 -0.00086 3.13093 D10 -0.01002 0.00005 -0.00225 0.00335 0.00109 -0.00893 D11 -0.00243 0.00011 0.00174 -0.00051 0.00122 -0.00121 D12 3.14000 0.00010 0.00150 -0.00007 0.00143 3.14143 D13 3.13932 0.00001 -0.00035 0.00017 -0.00021 3.13911 D14 -0.00144 0.00000 -0.00059 0.00061 0.00000 -0.00144 D15 0.01259 -0.00004 0.00286 -0.00393 -0.00106 0.01153 D16 -3.14104 -0.00003 -0.00044 0.00035 -0.00009 -3.14113 D17 -0.00031 -0.00001 -0.00020 -0.00010 -0.00030 -0.00061 D18 -0.00206 0.00014 0.00113 0.00197 0.00310 0.00104 D19 3.13867 0.00016 0.00137 0.00151 0.00289 3.14156 D20 -3.13849 -0.00018 -0.00196 -0.00104 -0.00300 -3.14150 D21 -0.00108 0.00007 0.00083 0.00046 0.00129 0.00021 D22 0.00571 -0.00035 -0.00353 -0.00266 -0.00619 -0.00048 D23 -3.14006 -0.00010 -0.00073 -0.00116 -0.00190 3.14123 D24 2.08220 0.00003 0.00082 -0.00037 0.00045 2.08265 D25 -2.08208 -0.00003 0.00020 -0.00130 -0.00111 -2.08319 D26 0.00063 -0.00002 0.00069 -0.00094 -0.00027 0.00036 D27 -1.05842 0.00002 0.00055 0.00015 0.00069 -1.05772 D28 1.06049 -0.00004 -0.00007 -0.00078 -0.00086 1.05963 D29 -3.13999 -0.00003 0.00042 -0.00042 -0.00002 -3.14002 D30 0.01443 0.00000 0.00238 -0.00249 -0.00010 0.01432 D31 -2.04615 0.00001 0.00414 -0.00398 0.00014 -2.04601 D32 2.07561 -0.00004 0.00080 -0.00105 -0.00025 2.07535 D33 -0.01709 0.00002 -0.00328 0.00366 0.00040 -0.01669 Item Value Threshold Converged? Maximum Force 0.001540 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.018671 0.001800 NO RMS Displacement 0.004148 0.001200 NO Predicted change in Energy=-2.042150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945323 -8.846547 1.321533 2 6 0 11.308961 -7.551781 1.080592 3 1 0 8.055080 -7.292228 1.463001 4 1 0 8.989534 -9.675789 1.698308 5 1 0 11.540298 -9.738119 1.377894 6 1 0 12.261482 -7.031702 0.877574 7 6 0 9.080732 -7.596538 1.375778 8 7 0 10.128322 -6.795431 1.121179 9 7 0 9.554802 -8.856779 1.502873 10 6 0 10.081261 -5.315140 0.906164 11 1 0 9.453932 -5.102978 0.038406 12 1 0 9.683152 -4.839051 1.804182 13 1 0 11.126256 -5.000542 0.722848 14 17 0 13.362324 -5.243964 0.454662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366274 0.000000 3 H 3.284726 3.286539 0.000000 4 H 2.157478 3.205108 2.570979 0.000000 5 H 1.073347 2.218554 4.258682 2.571565 0.000000 6 H 2.285396 1.104081 4.254928 4.286075 2.845192 7 C 2.245476 2.248141 1.073394 2.106093 3.261263 8 N 2.216914 1.402719 2.159162 3.150615 3.273987 9 N 1.402332 2.226749 2.167620 1.014150 2.175908 10 C 3.659230 2.557388 2.885195 4.564495 4.681246 11 H 4.229062 3.244059 2.962950 4.886874 5.256585 12 H 4.229190 3.244339 2.963967 4.887366 5.256575 13 H 3.896526 2.582670 3.902790 5.232115 4.800537 14 Cl 4.424021 3.151842 5.777453 6.348938 4.936554 6 7 8 9 10 6 H 0.000000 7 C 3.268702 0.000000 8 N 2.159986 1.343144 0.000000 9 N 3.323856 1.352443 2.173423 0.000000 10 C 2.775025 2.535029 1.496565 3.629934 0.000000 11 H 3.508064 2.854064 2.119338 4.030615 1.091585 12 H 3.509146 2.854850 2.119455 4.031054 1.091599 13 H 2.332015 3.368928 2.091929 4.236563 1.106612 14 Cl 2.141662 4.971427 3.648296 5.352420 3.312747 11 12 13 14 11 H 0.000000 12 H 1.800046 0.000000 13 H 1.809867 1.810500 0.000000 14 Cl 3.933023 3.939729 2.265211 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459545 -1.435373 0.002259 2 6 0 -0.296784 -0.717957 0.004171 3 1 0 -2.569406 1.656156 -0.006623 4 1 0 -3.501804 -0.739792 -0.005337 5 1 0 -1.623467 -2.496128 0.003684 6 1 0 0.778048 -0.970403 0.005855 7 6 0 -2.005802 0.742639 -0.003337 8 7 0 -0.666985 0.635026 0.001566 9 7 0 -2.513861 -0.510748 -0.002632 10 6 0 0.313702 1.765496 0.002717 11 1 0 0.166162 2.363382 -0.898572 12 1 0 0.161271 2.365999 0.901466 13 1 0 1.316942 1.298493 0.005494 14 17 0 2.836985 -0.380969 -0.001963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4228532 1.0584086 0.8587760 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5258634178 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 0.000545 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666193212 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069688 0.000139968 -0.000067581 2 6 0.000049317 -0.000113167 0.000134393 3 1 -0.000445002 0.000137156 0.000040491 4 1 0.000198934 0.000065658 -0.000038554 5 1 -0.000043858 -0.000001638 -0.000013127 6 1 -0.000138128 0.000183969 -0.000012377 7 6 0.000682557 -0.000082969 0.000037998 8 7 -0.000034562 -0.000178677 -0.000124030 9 7 -0.000208605 -0.000049252 0.000031963 10 6 0.000117417 -0.000258477 0.000033289 11 1 -0.000048161 0.000010416 -0.000066991 12 1 -0.000022501 0.000008218 0.000077445 13 1 -0.000223432 0.000374105 -0.000079032 14 17 0.000185710 -0.000235311 0.000046114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682557 RMS 0.000178240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467471 RMS 0.000096874 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.99D-05 DEPred=-2.04D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 1.0395D+00 8.6839D-02 Trust test= 9.77D-01 RLast= 2.89D-02 DXMaxT set to 6.18D-01 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00314 0.00487 0.01173 0.01270 0.01536 Eigenvalues --- 0.01646 0.01733 0.01800 0.02849 0.03879 Eigenvalues --- 0.05364 0.05867 0.06562 0.07814 0.10094 Eigenvalues --- 0.11869 0.14076 0.16006 0.16085 0.19151 Eigenvalues --- 0.21006 0.22655 0.28765 0.32929 0.34432 Eigenvalues --- 0.35437 0.36600 0.36991 0.37230 0.37718 Eigenvalues --- 0.38751 0.39876 0.46249 0.46653 0.48726 Eigenvalues --- 0.52798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-4.66045277D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03866 0.08526 0.01977 -0.14369 Iteration 1 RMS(Cart)= 0.00166668 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000551 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58188 -0.00013 0.00065 -0.00080 -0.00015 2.58174 R2 2.02833 -0.00002 0.00003 -0.00008 -0.00005 2.02829 R3 2.65002 -0.00011 -0.00128 0.00070 -0.00058 2.64944 R4 2.08641 -0.00013 0.00047 -0.00060 -0.00013 2.08628 R5 2.65075 -0.00015 -0.00083 0.00037 -0.00046 2.65029 R6 2.02842 0.00047 -0.00120 0.00194 0.00074 2.02916 R7 1.91647 -0.00017 0.00056 -0.00092 -0.00036 1.91611 R8 4.04715 -0.00013 -0.00173 -0.00174 -0.00347 4.04368 R9 2.53817 -0.00013 0.00070 -0.00083 -0.00014 2.53804 R10 2.55575 -0.00008 0.00051 -0.00054 -0.00003 2.55572 R11 2.82810 0.00003 -0.00155 0.00114 -0.00041 2.82769 R12 2.06280 0.00008 -0.00008 0.00028 0.00020 2.06300 R13 2.06282 0.00008 -0.00007 0.00025 0.00018 2.06301 R14 2.09119 0.00009 -0.00063 0.00052 -0.00010 2.09109 R15 4.28063 0.00023 0.00443 0.00146 0.00589 4.28652 A1 2.27693 0.00002 -0.00172 0.00136 -0.00036 2.27658 A2 1.86882 0.00004 -0.00001 0.00020 0.00018 1.86900 A3 2.13743 -0.00005 0.00173 -0.00156 0.00017 2.13761 A4 2.35808 0.00006 0.00017 -0.00012 0.00005 2.35814 A5 1.85653 -0.00001 0.00000 -0.00013 -0.00013 1.85640 A6 2.06857 -0.00005 -0.00017 0.00024 0.00007 2.06864 A7 2.63206 0.00017 0.00202 -0.00010 0.00192 2.63398 A8 2.20381 -0.00002 0.00069 -0.00056 0.00013 2.20393 A9 2.20369 -0.00001 -0.00004 0.00003 -0.00001 2.20368 A10 1.87569 0.00003 -0.00065 0.00053 -0.00012 1.87558 A11 1.91809 0.00000 0.00020 -0.00008 0.00012 1.91820 A12 2.15994 0.00004 -0.00045 0.00051 0.00005 2.15999 A13 2.20516 -0.00004 0.00025 -0.00043 -0.00017 2.20499 A14 2.19383 -0.00009 0.00167 -0.00194 -0.00027 2.19356 A15 1.90564 -0.00006 0.00046 -0.00052 -0.00006 1.90559 A16 2.18372 0.00015 -0.00213 0.00246 0.00033 2.18404 A17 1.90131 -0.00004 0.00084 -0.00068 0.00016 1.90147 A18 1.90146 -0.00006 0.00080 -0.00088 -0.00008 1.90138 A19 1.84970 0.00015 0.00039 0.00013 0.00051 1.85021 A20 1.93865 0.00002 -0.00058 0.00046 -0.00012 1.93853 A21 1.93452 -0.00002 -0.00057 0.00051 -0.00007 1.93444 A22 1.93551 -0.00005 -0.00076 0.00039 -0.00036 1.93515 A23 2.74203 -0.00034 -0.00042 -0.00182 -0.00225 2.73979 A24 1.11400 0.00004 -0.00134 0.00106 -0.00028 1.11371 D1 0.00218 0.00000 -0.00005 0.00001 -0.00005 0.00213 D2 -3.14100 -0.00003 -0.00020 -0.00136 -0.00157 3.14061 D3 -3.13913 -0.00001 -0.00055 0.00019 -0.00037 -3.13950 D4 0.00087 -0.00004 -0.00070 -0.00119 -0.00190 -0.00102 D5 3.14121 0.00001 0.00038 0.00010 0.00047 -3.14150 D6 -0.00027 0.00001 0.00074 -0.00069 0.00005 -0.00022 D7 -0.00013 0.00000 -0.00006 0.00026 0.00019 0.00005 D8 3.14158 0.00000 0.00030 -0.00053 -0.00024 3.14134 D9 3.13093 -0.00002 0.00120 0.00010 0.00130 3.13223 D10 -0.00893 0.00001 0.00137 0.00160 0.00297 -0.00596 D11 -0.00121 0.00005 0.00045 0.00271 0.00316 0.00195 D12 3.14143 0.00003 0.00029 0.00111 0.00140 -3.14035 D13 3.13911 0.00003 0.00033 0.00160 0.00193 3.14104 D14 -0.00144 0.00000 0.00016 0.00000 0.00017 -0.00126 D15 0.01153 -0.00001 -0.00160 -0.00184 -0.00345 0.00809 D16 -3.14113 -0.00002 -0.00015 -0.00112 -0.00128 3.14078 D17 -0.00061 0.00000 0.00002 0.00053 0.00054 -0.00007 D18 0.00104 -0.00004 0.00001 -0.00314 -0.00314 -0.00209 D19 3.14156 -0.00002 0.00018 -0.00149 -0.00132 3.14024 D20 -3.14150 -0.00001 -0.00030 0.00035 0.00005 -3.14145 D21 0.00021 0.00000 0.00007 -0.00043 -0.00037 -0.00016 D22 -0.00048 0.00002 -0.00046 0.00237 0.00191 0.00143 D23 3.14123 0.00002 -0.00009 0.00158 0.00149 -3.14047 D24 2.08265 0.00003 -0.00032 0.00031 -0.00001 2.08264 D25 -2.08319 -0.00001 -0.00003 -0.00008 -0.00011 -2.08329 D26 0.00036 -0.00001 -0.00029 -0.00001 -0.00028 0.00007 D27 -1.05772 0.00000 -0.00051 -0.00155 -0.00206 -1.05979 D28 1.05963 -0.00004 -0.00022 -0.00195 -0.00216 1.05746 D29 -3.14002 -0.00004 -0.00048 -0.00187 -0.00234 3.14083 D30 0.01432 0.00000 -0.00122 -0.00195 -0.00317 0.01115 D31 -2.04601 -0.00003 -0.00214 -0.00148 -0.00362 -2.04963 D32 2.07535 -0.00001 -0.00043 -0.00272 -0.00316 2.07220 D33 -0.01669 0.00001 0.00168 0.00231 0.00399 -0.01271 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006197 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-2.329280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945181 -8.846159 1.320480 2 6 0 11.308843 -7.551255 1.080766 3 1 0 8.055086 -7.291825 1.466171 4 1 0 8.990393 -9.675782 1.698222 5 1 0 11.540370 -9.737643 1.375500 6 1 0 12.261245 -7.031058 0.877866 7 6 0 9.081019 -7.596199 1.377672 8 7 0 10.128166 -6.795386 1.120725 9 7 0 9.555120 -8.856596 1.502943 10 6 0 10.080612 -5.315433 0.905000 11 1 0 9.453349 -5.103742 0.036945 12 1 0 9.682007 -4.839089 1.802781 13 1 0 11.125342 -4.999977 0.721982 14 17 0 13.364728 -5.246447 0.457941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366195 0.000000 3 H 3.284788 3.286758 0.000000 4 H 2.156887 3.204697 2.571361 0.000000 5 H 1.073322 2.218280 4.258809 2.571062 0.000000 6 H 2.285284 1.104012 4.255100 4.285560 2.844803 7 C 2.245166 2.247971 1.073785 2.106093 3.261011 8 N 2.216548 1.402474 2.159501 3.150351 3.273546 9 N 1.402024 2.226588 2.167940 1.013960 2.175707 10 C 3.658706 2.557018 2.885098 4.564035 4.680620 11 H 4.228323 3.243878 2.964040 4.886483 5.255514 12 H 4.229047 3.244033 2.962447 4.887009 5.256607 13 H 3.896636 2.582909 3.902929 5.232036 4.800501 14 Cl 4.422229 3.150669 5.778616 6.347607 4.933664 6 7 8 9 10 6 H 0.000000 7 C 3.268490 0.000000 8 N 2.159756 1.343071 0.000000 9 N 3.323616 1.352430 2.173260 0.000000 10 C 2.774754 2.534659 1.496349 3.629534 0.000000 11 H 3.507987 2.854561 2.119344 4.030313 1.091693 12 H 3.508941 2.853693 2.119283 4.030679 1.091697 13 H 2.332352 3.368910 2.092092 4.236627 1.106557 14 Cl 2.139824 4.971660 3.648812 5.351478 3.315123 11 12 13 14 11 H 0.000000 12 H 1.800140 0.000000 13 H 1.809863 1.810312 0.000000 14 Cl 3.936559 3.941697 2.268329 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457626 -1.435657 0.000882 2 6 0 -0.295733 -0.716987 0.003594 3 1 0 -2.571377 1.654551 -0.002445 4 1 0 -3.500313 -0.743150 -0.004435 5 1 0 -1.619981 -2.496629 0.000840 6 1 0 0.779326 -0.968161 0.004763 7 6 0 -2.006420 0.741404 -0.000920 8 7 0 -0.667548 0.635300 0.000847 9 7 0 -2.512914 -0.512601 -0.002083 10 6 0 0.311533 1.766874 0.000968 11 1 0 0.162699 2.364459 -0.900439 12 1 0 0.158810 2.367513 0.899694 13 1 0 1.315566 1.301709 0.003478 14 17 0 2.836940 -0.380764 -0.001173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4200027 1.0587244 0.8588752 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5409745414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.44D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000004 -0.000263 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666196057 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153337 0.000044754 0.000020339 2 6 0.000032473 -0.000210433 -0.000202343 3 1 -0.000168740 0.000057105 -0.000000523 4 1 0.000076990 -0.000037508 0.000015851 5 1 -0.000042616 -0.000025278 0.000019375 6 1 -0.000044658 0.000194179 -0.000034757 7 6 0.000234280 -0.000094975 -0.000269044 8 7 -0.000023325 -0.000009884 0.000267399 9 7 -0.000232436 0.000050571 0.000139448 10 6 0.000092246 -0.000079802 0.000067064 11 1 -0.000012660 -0.000022587 -0.000011686 12 1 -0.000005517 0.000007496 0.000016401 13 1 -0.000192309 0.000296419 -0.000062845 14 17 0.000132936 -0.000170058 0.000035320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296419 RMS 0.000126952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263989 RMS 0.000063759 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.84D-06 DEPred=-2.33D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 1.0395D+00 4.0883D-02 Trust test= 1.22D+00 RLast= 1.36D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00266 0.00477 0.01127 0.01287 0.01635 Eigenvalues --- 0.01732 0.01799 0.01879 0.03184 0.03596 Eigenvalues --- 0.05327 0.05981 0.06146 0.07800 0.10094 Eigenvalues --- 0.11884 0.13915 0.15183 0.16009 0.16517 Eigenvalues --- 0.20894 0.22739 0.28470 0.32895 0.34532 Eigenvalues --- 0.35443 0.36651 0.37030 0.37234 0.37589 Eigenvalues --- 0.38690 0.40097 0.46626 0.46961 0.48690 Eigenvalues --- 0.53671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-7.23473750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47698 -0.08244 -0.09171 -0.07841 -0.22442 Iteration 1 RMS(Cart)= 0.00191608 RMS(Int)= 0.00001857 Iteration 2 RMS(Cart)= 0.00000655 RMS(Int)= 0.00001225 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58174 -0.00001 0.00091 -0.00099 -0.00008 2.58165 R2 2.02829 0.00000 0.00000 -0.00005 -0.00006 2.02823 R3 2.64944 0.00010 -0.00290 0.00217 -0.00073 2.64871 R4 2.08628 -0.00001 0.00012 -0.00013 -0.00001 2.08627 R5 2.65029 0.00002 -0.00184 0.00126 -0.00057 2.64972 R6 2.02916 0.00018 -0.00084 0.00182 0.00098 2.03014 R7 1.91611 -0.00001 0.00027 -0.00065 -0.00038 1.91572 R8 4.04368 -0.00009 -0.00069 -0.00443 -0.00513 4.03855 R9 2.53804 -0.00002 0.00094 -0.00105 -0.00011 2.53793 R10 2.55572 -0.00002 0.00074 -0.00075 -0.00001 2.55571 R11 2.82769 0.00010 -0.00264 0.00214 -0.00050 2.82719 R12 2.06300 0.00001 0.00018 0.00008 0.00026 2.06326 R13 2.06301 0.00002 0.00018 0.00007 0.00026 2.06327 R14 2.09109 0.00004 -0.00080 0.00060 -0.00019 2.09090 R15 4.28652 0.00017 0.00925 0.00038 0.00963 4.29615 A1 2.27658 0.00006 -0.00323 0.00277 -0.00046 2.27612 A2 1.86900 -0.00001 0.00013 0.00011 0.00023 1.86923 A3 2.13761 -0.00005 0.00310 -0.00288 0.00023 2.13784 A4 2.35814 0.00008 -0.00177 0.00189 0.00013 2.35826 A5 1.85640 0.00001 0.00001 -0.00016 -0.00016 1.85625 A6 2.06864 -0.00009 0.00177 -0.00173 0.00004 2.06868 A7 2.63398 0.00012 -0.00053 0.00345 0.00292 2.63690 A8 2.20393 -0.00003 0.00099 -0.00085 0.00015 2.20408 A9 2.20368 -0.00001 0.00001 -0.00003 -0.00002 2.20366 A10 1.87558 0.00004 -0.00100 0.00087 -0.00013 1.87545 A11 1.91820 -0.00001 0.00020 -0.00007 0.00013 1.91833 A12 2.15999 0.00003 0.00077 -0.00055 0.00021 2.16021 A13 2.20499 -0.00003 -0.00097 0.00063 -0.00034 2.20464 A14 2.19356 -0.00006 0.00234 -0.00272 -0.00038 2.19317 A15 1.90559 -0.00003 0.00068 -0.00075 -0.00007 1.90552 A16 2.18404 0.00010 -0.00301 0.00347 0.00045 2.18450 A17 1.90147 -0.00006 0.00115 -0.00116 -0.00001 1.90146 A18 1.90138 -0.00002 0.00102 -0.00095 0.00008 1.90146 A19 1.85021 0.00013 0.00172 -0.00071 0.00101 1.85122 A20 1.93853 0.00002 -0.00111 0.00087 -0.00025 1.93828 A21 1.93444 -0.00003 -0.00106 0.00082 -0.00027 1.93417 A22 1.93515 -0.00002 -0.00148 0.00097 -0.00049 1.93467 A23 2.73979 -0.00026 -0.00398 0.00014 -0.00385 2.73594 A24 1.11371 0.00007 0.00031 -0.00059 -0.00029 1.11342 D1 0.00213 -0.00002 -0.00059 -0.00085 -0.00146 0.00068 D2 3.14061 0.00004 -0.00065 0.00143 0.00077 3.14138 D3 -3.13950 -0.00003 -0.00111 -0.00064 -0.00177 -3.14127 D4 -0.00102 0.00004 -0.00118 0.00165 0.00046 -0.00056 D5 -3.14150 0.00000 0.00051 -0.00034 0.00017 -3.14134 D6 -0.00022 0.00002 0.00063 0.00003 0.00066 0.00044 D7 0.00005 -0.00001 0.00005 -0.00015 -0.00012 -0.00006 D8 3.14134 0.00002 0.00017 0.00022 0.00037 -3.14147 D9 3.13223 0.00006 0.00406 0.00323 0.00731 3.13954 D10 -0.00596 -0.00001 0.00414 0.00073 0.00487 -0.00109 D11 0.00195 -0.00008 0.00136 -0.00282 -0.00144 0.00051 D12 -3.14035 -0.00004 0.00060 -0.00141 -0.00081 -3.14116 D13 3.14104 -0.00003 0.00130 -0.00098 0.00035 3.14139 D14 -0.00126 0.00001 0.00053 0.00043 0.00099 -0.00028 D15 0.00809 0.00001 -0.00488 -0.00105 -0.00595 0.00214 D16 3.14078 0.00003 -0.00052 0.00111 0.00059 3.14137 D17 -0.00007 -0.00001 0.00027 -0.00034 -0.00007 -0.00014 D18 -0.00209 0.00010 -0.00097 0.00284 0.00186 -0.00024 D19 3.14024 0.00006 -0.00018 0.00139 0.00120 3.14143 D20 -3.14145 -0.00001 -0.00024 -0.00005 -0.00028 3.14145 D21 -0.00016 0.00001 -0.00011 0.00032 0.00020 0.00005 D22 0.00143 -0.00007 0.00022 -0.00177 -0.00155 -0.00012 D23 -3.14047 -0.00005 0.00035 -0.00141 -0.00106 -3.14153 D24 2.08264 0.00000 -0.00055 -0.00047 -0.00100 2.08164 D25 -2.08329 -0.00003 -0.00059 -0.00070 -0.00127 -2.08456 D26 0.00007 0.00000 -0.00085 -0.00044 -0.00124 -0.00117 D27 -1.05979 0.00004 -0.00144 0.00117 -0.00026 -1.06004 D28 1.05746 0.00001 -0.00148 0.00094 -0.00052 1.05694 D29 3.14083 0.00004 -0.00174 0.00120 -0.00050 3.14033 D30 0.01115 -0.00002 -0.00383 -0.00077 -0.00460 0.00655 D31 -2.04963 0.00000 -0.00565 0.00059 -0.00504 -2.05467 D32 2.07220 0.00002 -0.00238 -0.00180 -0.00417 2.06802 D33 -0.01271 0.00001 0.00519 0.00119 0.00635 -0.00636 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.007528 0.001800 NO RMS Displacement 0.001915 0.001200 NO Predicted change in Energy=-3.205906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945109 -8.845603 1.319688 2 6 0 11.308446 -7.550900 1.078652 3 1 0 8.054644 -7.291831 1.466610 4 1 0 8.991820 -9.675484 1.700424 5 1 0 11.540802 -9.736712 1.374767 6 1 0 12.260700 -7.030506 0.875596 7 6 0 9.081079 -7.596150 1.377458 8 7 0 10.128021 -6.795284 1.120144 9 7 0 9.555659 -8.856254 1.503820 10 6 0 10.079792 -5.315571 0.904750 11 1 0 9.452130 -5.103966 0.036788 12 1 0 9.680923 -4.839452 1.802700 13 1 0 11.123935 -4.998570 0.721671 14 17 0 13.368401 -5.250304 0.461925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366150 0.000000 3 H 3.284902 3.287074 0.000000 4 H 2.156154 3.204249 2.571920 0.000000 5 H 1.073293 2.217982 4.259011 2.570430 0.000000 6 H 2.285295 1.104006 4.255408 4.285070 2.844464 7 C 2.244789 2.247775 1.074303 2.106159 3.260713 8 N 2.216136 1.402170 2.159974 3.150116 3.273039 9 N 1.401638 2.226427 2.168375 1.013758 2.175466 10 C 3.658151 2.556663 2.884876 4.563509 4.679952 11 H 4.227844 3.243282 2.963799 4.886547 5.255004 12 H 4.228560 3.244230 2.961739 4.885952 5.255990 13 H 3.897341 2.583770 3.903142 5.232341 4.801073 14 Cl 4.419760 3.149049 5.780418 6.345909 4.929630 6 7 8 9 10 6 H 0.000000 7 C 3.268303 0.000000 8 N 2.159503 1.343013 0.000000 9 N 3.323442 1.352426 2.173109 0.000000 10 C 2.774565 2.534150 1.496085 3.629054 0.000000 11 H 3.507595 2.854129 2.119208 4.030206 1.091831 12 H 3.509344 2.853073 2.119212 4.029853 1.091834 13 H 2.333386 3.369085 2.092559 4.237094 1.106454 14 Cl 2.137111 4.972154 3.649695 5.350273 3.318931 11 12 13 14 11 H 0.000000 12 H 1.800211 0.000000 13 H 1.809725 1.810035 0.000000 14 Cl 3.941997 3.945120 2.273426 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.454834 -1.436180 0.000000 2 6 0 -0.294174 -0.715601 0.000754 3 1 0 -2.574278 1.652093 -0.000532 4 1 0 -3.498257 -0.748122 -0.000591 5 1 0 -1.614934 -2.497465 -0.000073 6 1 0 0.781328 -0.964851 0.000956 7 6 0 -2.007369 0.739547 -0.000245 8 7 0 -0.668376 0.635714 0.000178 9 7 0 -2.511579 -0.515375 -0.000263 10 6 0 0.308225 1.769081 0.000165 11 1 0 0.157467 2.366908 -0.900929 12 1 0 0.154820 2.369215 0.899279 13 1 0 1.313580 1.307020 0.001925 14 17 0 2.836993 -0.380485 -0.000205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4151654 1.0591184 0.8589510 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5494770488 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000005 -0.000395 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666198952 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428585 -0.000040503 0.000017735 2 6 0.000097132 -0.000258992 -0.000059822 3 1 0.000199480 -0.000044246 -0.000020699 4 1 -0.000071675 -0.000146423 0.000029048 5 1 -0.000046726 -0.000059399 0.000020070 6 1 0.000056602 0.000190149 -0.000038074 7 6 -0.000249789 -0.000004281 0.000027673 8 7 -0.000104562 0.000077345 0.000051016 9 7 -0.000306411 0.000131123 -0.000013549 10 6 0.000032515 0.000154383 -0.000010111 11 1 0.000030004 -0.000026507 0.000055599 12 1 0.000020718 -0.000040491 -0.000052603 13 1 -0.000127304 0.000145269 -0.000023468 14 17 0.000041430 -0.000077428 0.000017185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428585 RMS 0.000125034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363919 RMS 0.000075920 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -2.90D-06 DEPred=-3.21D-06 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.0395D+00 5.9116D-02 Trust test= 9.03D-01 RLast= 1.97D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.00473 0.01113 0.01284 0.01629 Eigenvalues --- 0.01732 0.01763 0.01802 0.03080 0.03712 Eigenvalues --- 0.05716 0.05804 0.06158 0.07773 0.10006 Eigenvalues --- 0.11892 0.13284 0.14968 0.16009 0.16388 Eigenvalues --- 0.20899 0.22820 0.28219 0.32696 0.35354 Eigenvalues --- 0.35477 0.36676 0.37090 0.37233 0.37616 Eigenvalues --- 0.38785 0.40166 0.46662 0.47336 0.48924 Eigenvalues --- 0.66119 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.67690931D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45679 -0.26228 -0.27835 0.05286 -0.00173 RFO-DIIS coefs: 0.03271 Iteration 1 RMS(Cart)= 0.00093891 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58165 0.00009 -0.00017 0.00024 0.00007 2.58172 R2 2.02823 0.00002 -0.00003 0.00007 0.00003 2.02826 R3 2.64871 0.00036 -0.00010 0.00067 0.00057 2.64928 R4 2.08627 0.00011 0.00001 0.00047 0.00048 2.08675 R5 2.64972 0.00022 -0.00015 0.00052 0.00037 2.65009 R6 2.03014 -0.00020 0.00066 -0.00059 0.00008 2.03022 R7 1.91572 0.00016 -0.00025 0.00038 0.00013 1.91586 R8 4.03855 -0.00003 -0.00352 0.00038 -0.00314 4.03541 R9 2.53793 0.00010 -0.00018 0.00021 0.00003 2.53795 R10 2.55571 0.00002 -0.00008 0.00005 -0.00003 2.55568 R11 2.82719 0.00018 -0.00004 0.00041 0.00037 2.82756 R12 2.06326 -0.00007 0.00013 -0.00018 -0.00004 2.06322 R13 2.06327 -0.00007 0.00013 -0.00018 -0.00006 2.06321 R14 2.09090 -0.00003 -0.00005 -0.00012 -0.00017 2.09073 R15 4.29615 0.00007 0.00493 0.00022 0.00515 4.30131 A1 2.27612 0.00011 0.00009 0.00043 0.00052 2.27664 A2 1.86923 -0.00006 0.00014 -0.00026 -0.00012 1.86911 A3 2.13784 -0.00004 -0.00023 -0.00017 -0.00040 2.13743 A4 2.35826 0.00010 0.00048 0.00031 0.00079 2.35905 A5 1.85625 0.00002 -0.00011 0.00013 0.00002 1.85627 A6 2.06868 -0.00012 -0.00037 -0.00045 -0.00081 2.06786 A7 2.63690 0.00005 0.00236 0.00011 0.00247 2.63937 A8 2.20408 -0.00003 0.00000 -0.00009 -0.00009 2.20398 A9 2.20366 0.00000 -0.00002 0.00005 0.00003 2.20368 A10 1.87545 0.00004 0.00002 0.00004 0.00007 1.87552 A11 1.91833 0.00000 0.00008 -0.00007 0.00001 1.91834 A12 2.16021 0.00002 -0.00012 0.00016 0.00003 2.16024 A13 2.20464 -0.00002 0.00005 -0.00009 -0.00004 2.20460 A14 2.19317 -0.00003 -0.00049 0.00006 -0.00042 2.19275 A15 1.90552 0.00001 -0.00013 0.00015 0.00002 1.90554 A16 2.18450 0.00002 0.00061 -0.00021 0.00040 2.18489 A17 1.90146 -0.00003 -0.00007 -0.00008 -0.00015 1.90131 A18 1.90146 -0.00003 -0.00007 -0.00009 -0.00016 1.90130 A19 1.85122 0.00008 0.00031 0.00025 0.00055 1.85178 A20 1.93828 0.00001 -0.00001 -0.00007 -0.00008 1.93820 A21 1.93417 -0.00001 -0.00002 0.00002 0.00000 1.93417 A22 1.93467 -0.00001 -0.00013 -0.00002 -0.00014 1.93452 A23 2.73594 -0.00012 -0.00165 -0.00025 -0.00191 2.73403 A24 1.11342 0.00009 -0.00051 0.00018 -0.00033 1.11309 D1 0.00068 -0.00001 -0.00070 -0.00011 -0.00082 -0.00014 D2 3.14138 0.00001 0.00015 -0.00001 0.00014 3.14152 D3 -3.14127 0.00000 -0.00055 -0.00006 -0.00062 3.14130 D4 -0.00056 0.00003 0.00031 0.00004 0.00034 -0.00022 D5 -3.14134 -0.00001 -0.00009 -0.00005 -0.00013 -3.14147 D6 0.00044 -0.00002 -0.00031 -0.00002 -0.00033 0.00011 D7 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D8 -3.14147 -0.00001 -0.00017 0.00002 -0.00015 3.14156 D9 3.13954 0.00002 0.00334 -0.00008 0.00326 -3.14038 D10 -0.00109 -0.00001 0.00241 -0.00019 0.00222 0.00113 D11 0.00051 -0.00002 -0.00021 -0.00004 -0.00024 0.00027 D12 -3.14116 -0.00001 -0.00024 -0.00001 -0.00024 -3.14140 D13 3.14139 0.00000 0.00048 0.00004 0.00052 -3.14127 D14 -0.00028 0.00000 0.00044 0.00007 0.00052 0.00025 D15 0.00214 0.00000 -0.00293 0.00013 -0.00282 -0.00068 D16 3.14137 0.00001 0.00005 0.00005 0.00010 3.14147 D17 -0.00014 0.00000 0.00009 0.00001 0.00010 -0.00004 D18 -0.00024 0.00001 0.00002 0.00003 0.00004 -0.00020 D19 3.14143 0.00000 0.00005 -0.00001 0.00004 3.14147 D20 3.14145 0.00001 0.00014 -0.00003 0.00011 3.14157 D21 0.00005 0.00000 -0.00008 0.00000 -0.00008 -0.00004 D22 -0.00012 0.00001 0.00018 0.00000 0.00018 0.00005 D23 -3.14153 0.00000 -0.00004 0.00002 -0.00002 -3.14155 D24 2.08164 0.00001 -0.00041 0.00015 -0.00026 2.08138 D25 -2.08456 -0.00002 -0.00051 -0.00004 -0.00055 -2.08511 D26 -0.00117 0.00000 -0.00053 0.00002 -0.00049 -0.00166 D27 -1.06004 0.00002 -0.00046 0.00019 -0.00026 -1.06031 D28 1.05694 -0.00001 -0.00055 0.00000 -0.00055 1.05639 D29 3.14033 0.00001 -0.00057 0.00007 -0.00049 3.13984 D30 0.00655 0.00000 -0.00242 -0.00013 -0.00256 0.00399 D31 -2.05467 0.00000 -0.00251 -0.00019 -0.00270 -2.05737 D32 2.06802 0.00000 -0.00240 -0.00010 -0.00250 2.06552 D33 -0.00636 0.00000 0.00325 0.00009 0.00333 -0.00303 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.003776 0.001800 NO RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-8.382106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945390 -8.845614 1.319410 2 6 0 11.308472 -7.550905 1.077808 3 1 0 8.054654 -7.291787 1.467352 4 1 0 8.992242 -9.675728 1.700992 5 1 0 11.540754 -9.736959 1.374540 6 1 0 12.260437 -7.029493 0.874626 7 6 0 9.081081 -7.596155 1.377784 8 7 0 10.127863 -6.795243 1.119887 9 7 0 9.555700 -8.856237 1.504022 10 6 0 10.079388 -5.315349 0.904429 11 1 0 9.451457 -5.104014 0.036625 12 1 0 9.680421 -4.839445 1.802413 13 1 0 11.123202 -4.997634 0.721256 14 17 0 13.370399 -5.252027 0.463849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366189 0.000000 3 H 3.285213 3.287282 0.000000 4 H 2.156265 3.204395 2.572321 0.000000 5 H 1.073310 2.218296 4.259152 2.570065 0.000000 6 H 2.285931 1.104261 4.255437 4.285620 2.845739 7 C 2.245040 2.247956 1.074344 2.106414 3.260835 8 N 2.216344 1.402368 2.159973 3.150319 3.273348 9 N 1.401938 2.226603 2.168407 1.013828 2.175517 10 C 3.658543 2.557033 2.884916 4.563913 4.680516 11 H 4.228113 3.243431 2.963847 4.886876 5.255412 12 H 4.228809 3.244629 2.961311 4.886052 5.256382 13 H 3.898250 2.584694 3.903304 5.233109 4.802325 14 Cl 4.418882 3.148544 5.781418 6.345700 4.928648 6 7 8 9 10 6 H 0.000000 7 C 3.268422 0.000000 8 N 2.159375 1.343028 0.000000 9 N 3.323964 1.352408 2.173160 0.000000 10 C 2.774194 2.534316 1.496281 3.629277 0.000000 11 H 3.507148 2.854234 2.119253 4.030297 1.091808 12 H 3.509071 2.852887 2.119243 4.029790 1.091803 13 H 2.333511 3.369510 2.093084 4.237758 1.106364 14 Cl 2.135448 4.972773 3.650472 5.350160 3.320975 11 12 13 14 11 H 0.000000 12 H 1.800119 0.000000 13 H 1.809632 1.809846 0.000000 14 Cl 3.944938 3.946887 2.276153 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453557 -1.436760 -0.000362 2 6 0 -0.293487 -0.715159 -0.000477 3 1 0 -2.575583 1.650905 0.000947 4 1 0 -3.497688 -0.750460 0.000666 5 1 0 -1.613296 -2.498116 -0.000575 6 1 0 0.782674 -0.962684 -0.000693 7 6 0 -2.007975 0.738746 0.000480 8 7 0 -0.668881 0.636032 -0.000156 9 7 0 -2.511214 -0.516546 0.000324 10 6 0 0.306857 1.770401 -0.000392 11 1 0 0.154957 2.368238 -0.901260 12 1 0 0.153108 2.370188 0.898858 13 1 0 1.312790 1.309815 0.000922 14 17 0 2.837216 -0.380450 0.000263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115968 1.0591337 0.8588254 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5179091584 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 -0.000176 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666200104 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236571 0.000036061 -0.000015369 2 6 0.000052280 -0.000142535 -0.000022111 3 1 0.000220972 -0.000060391 -0.000021178 4 1 -0.000076013 -0.000069172 0.000020819 5 1 -0.000024230 -0.000025856 0.000009330 6 1 0.000052472 0.000073117 -0.000017948 7 6 -0.000265243 -0.000000867 0.000016518 8 7 -0.000015800 0.000061170 0.000023327 9 7 -0.000144789 0.000080076 0.000004363 10 6 0.000018006 0.000075259 -0.000007865 11 1 0.000022180 -0.000019474 0.000040275 12 1 0.000016251 -0.000027609 -0.000036855 13 1 -0.000075771 0.000058527 -0.000004333 14 17 -0.000016886 -0.000038306 0.000011026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265243 RMS 0.000081543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229894 RMS 0.000047679 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.15D-06 DEPred=-8.38D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.0395D+00 3.1121D-02 Trust test= 1.37D+00 RLast= 1.04D-02 DXMaxT set to 6.18D-01 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00258 0.00470 0.01108 0.01285 0.01612 Eigenvalues --- 0.01707 0.01732 0.01801 0.03478 0.03617 Eigenvalues --- 0.05762 0.05921 0.06195 0.07758 0.09851 Eigenvalues --- 0.11891 0.12661 0.14782 0.16009 0.16297 Eigenvalues --- 0.20847 0.22992 0.27985 0.32665 0.34994 Eigenvalues --- 0.35464 0.36747 0.37061 0.37233 0.37692 Eigenvalues --- 0.38813 0.40151 0.46544 0.47148 0.50342 Eigenvalues --- 0.59514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-5.98954937D-07. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.60297 -0.61229 -0.03651 0.06608 -0.01896 RFO-DIIS coefs: -0.00130 0.00000 Iteration 1 RMS(Cart)= 0.00050142 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58172 0.00001 0.00004 -0.00010 -0.00006 2.58166 R2 2.02826 0.00001 0.00002 -0.00001 0.00001 2.02827 R3 2.64928 0.00021 0.00036 0.00019 0.00055 2.64983 R4 2.08675 0.00005 0.00026 0.00003 0.00028 2.08703 R5 2.65009 0.00011 0.00025 0.00006 0.00030 2.65039 R6 2.03022 -0.00023 0.00006 -0.00039 -0.00033 2.02989 R7 1.91586 0.00010 0.00007 0.00011 0.00018 1.91603 R8 4.03541 -0.00002 -0.00145 -0.00050 -0.00195 4.03346 R9 2.53795 0.00006 0.00001 0.00006 0.00007 2.53802 R10 2.55568 -0.00003 -0.00003 -0.00013 -0.00016 2.55552 R11 2.82756 0.00006 0.00027 -0.00005 0.00021 2.82778 R12 2.06322 -0.00005 -0.00003 -0.00007 -0.00010 2.06312 R13 2.06321 -0.00005 -0.00003 -0.00007 -0.00010 2.06311 R14 2.09073 -0.00005 -0.00007 -0.00016 -0.00023 2.09049 R15 4.30131 0.00001 0.00265 -0.00020 0.00244 4.30375 A1 2.27664 0.00005 0.00034 0.00003 0.00037 2.27701 A2 1.86911 -0.00002 -0.00008 0.00009 0.00001 1.86912 A3 2.13743 -0.00003 -0.00026 -0.00012 -0.00038 2.13706 A4 2.35905 0.00006 0.00035 0.00009 0.00044 2.35949 A5 1.85627 0.00000 0.00002 -0.00008 -0.00006 1.85621 A6 2.06786 -0.00005 -0.00038 0.00000 -0.00038 2.06748 A7 2.63937 -0.00002 0.00108 -0.00023 0.00085 2.64022 A8 2.20398 -0.00001 -0.00008 -0.00001 -0.00009 2.20389 A9 2.20368 0.00000 0.00002 -0.00002 0.00001 2.20369 A10 1.87552 0.00002 0.00006 0.00003 0.00009 1.87561 A11 1.91834 0.00001 -0.00001 0.00004 0.00003 1.91837 A12 2.16024 0.00003 0.00011 0.00017 0.00028 2.16052 A13 2.20460 -0.00004 -0.00009 -0.00021 -0.00031 2.20430 A14 2.19275 0.00002 -0.00027 0.00028 0.00001 2.19277 A15 1.90554 0.00000 0.00001 -0.00008 -0.00006 1.90547 A16 2.18489 -0.00002 0.00026 -0.00021 0.00005 2.18494 A17 1.90131 -0.00002 -0.00012 -0.00007 -0.00019 1.90112 A18 1.90130 -0.00001 -0.00012 -0.00006 -0.00018 1.90112 A19 1.85178 0.00003 0.00035 0.00003 0.00037 1.85215 A20 1.93820 0.00001 -0.00004 0.00003 -0.00001 1.93819 A21 1.93417 0.00000 0.00001 0.00005 0.00006 1.93423 A22 1.93452 0.00000 -0.00006 0.00002 -0.00005 1.93448 A23 2.73403 -0.00006 -0.00113 -0.00026 -0.00139 2.73264 A24 1.11309 0.00006 -0.00002 0.00029 0.00027 1.11336 D1 -0.00014 0.00000 -0.00047 0.00001 -0.00046 -0.00060 D2 3.14152 0.00001 0.00014 0.00000 0.00014 -3.14152 D3 3.14130 0.00000 -0.00039 0.00003 -0.00036 3.14094 D4 -0.00022 0.00001 0.00022 0.00002 0.00024 0.00002 D5 -3.14147 0.00000 -0.00006 -0.00001 -0.00007 -3.14154 D6 0.00011 -0.00001 -0.00010 -0.00002 -0.00012 -0.00001 D7 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 D8 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D9 -3.14038 0.00001 0.00184 -0.00014 0.00171 -3.13868 D10 0.00113 0.00000 0.00118 -0.00013 0.00105 0.00218 D11 0.00027 -0.00001 -0.00027 -0.00002 -0.00029 -0.00002 D12 -3.14140 -0.00001 -0.00019 -0.00001 -0.00020 3.14158 D13 -3.14127 0.00000 0.00022 -0.00002 0.00020 -3.14107 D14 0.00025 0.00000 0.00030 -0.00002 0.00029 0.00053 D15 -0.00068 0.00000 -0.00151 0.00013 -0.00139 -0.00206 D16 3.14147 0.00000 0.00012 0.00000 0.00012 -3.14159 D17 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00001 D18 -0.00020 0.00001 0.00021 0.00000 0.00021 0.00001 D19 3.14147 0.00000 0.00012 0.00000 0.00012 -3.14159 D20 3.14157 0.00000 0.00002 0.00001 0.00003 -3.14158 D21 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00005 D22 0.00005 0.00000 -0.00007 0.00001 -0.00005 0.00000 D23 -3.14155 0.00000 -0.00010 0.00000 -0.00010 3.14153 D24 2.08138 0.00001 -0.00014 0.00012 -0.00002 2.08136 D25 -2.08511 -0.00001 -0.00034 0.00008 -0.00025 -2.08536 D26 -0.00166 0.00000 -0.00028 0.00008 -0.00020 -0.00186 D27 -1.06031 0.00001 -0.00005 0.00013 0.00008 -1.06022 D28 1.05639 0.00000 -0.00024 0.00009 -0.00015 1.05624 D29 3.13984 0.00001 -0.00018 0.00009 -0.00009 3.13974 D30 0.00399 0.00000 -0.00136 -0.00010 -0.00146 0.00253 D31 -2.05737 0.00000 -0.00142 -0.00006 -0.00148 -2.05885 D32 2.06552 0.00000 -0.00133 -0.00015 -0.00148 2.06405 D33 -0.00303 0.00000 0.00178 0.00003 0.00181 -0.00122 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001840 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.990842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945623 -8.845617 1.319287 2 6 0 11.308728 -7.551018 1.077323 3 1 0 8.055013 -7.291629 1.467490 4 1 0 8.992135 -9.675633 1.701347 5 1 0 11.540617 -9.737207 1.374545 6 1 0 12.260619 -7.029170 0.874095 7 6 0 9.081218 -7.596095 1.377810 8 7 0 10.128027 -6.795220 1.119724 9 7 0 9.555671 -8.856138 1.504138 10 6 0 10.079139 -5.315218 0.904312 11 1 0 9.450897 -5.104214 0.036715 12 1 0 9.680102 -4.839655 1.802380 13 1 0 11.122606 -4.996870 0.721003 14 17 0 13.371067 -5.252903 0.464822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366155 0.000000 3 H 3.285190 3.287275 0.000000 4 H 2.156621 3.204684 2.572229 0.000000 5 H 1.073314 2.218453 4.258982 2.570088 0.000000 6 H 2.286240 1.104411 4.255365 4.286153 2.846457 7 C 2.245159 2.248138 1.074169 2.106440 3.260830 8 N 2.216398 1.402528 2.159804 3.150447 3.273474 9 N 1.402230 2.226819 2.168181 1.013921 2.175566 10 C 3.658786 2.557465 2.884520 4.563996 4.680921 11 H 4.228155 3.243648 2.963173 4.886649 5.255601 12 H 4.228789 3.244938 2.960615 4.885713 5.256479 13 H 3.898990 2.585590 3.902985 5.233623 4.803399 14 Cl 4.418200 3.147973 5.781192 6.345439 4.928197 6 7 8 9 10 6 H 0.000000 7 C 3.268597 0.000000 8 N 2.159402 1.343063 0.000000 9 N 3.324382 1.352322 2.173189 0.000000 10 C 2.774419 2.534254 1.496395 3.629315 0.000000 11 H 3.507307 2.853887 2.119178 4.030043 1.091757 12 H 3.509239 2.852522 2.119172 4.029463 1.091750 13 H 2.334256 3.369663 2.093377 4.238223 1.106242 14 Cl 2.134414 4.972615 3.650335 5.349835 3.321721 11 12 13 14 11 H 0.000000 12 H 1.800027 0.000000 13 H 1.809526 1.809672 0.000000 14 Cl 3.946279 3.947539 2.277446 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452927 -1.437040 -0.000510 2 6 0 -0.293054 -0.715186 -0.001129 3 1 0 -2.575714 1.650324 0.001534 4 1 0 -3.497537 -0.751052 0.001357 5 1 0 -1.612810 -2.498379 -0.000739 6 1 0 0.783420 -0.962020 -0.001537 7 6 0 -2.008042 0.738410 0.000745 8 7 0 -0.668885 0.636049 -0.000310 9 7 0 -2.511026 -0.516891 0.000645 10 6 0 0.306277 1.771061 -0.000612 11 1 0 0.153567 2.368885 -0.901290 12 1 0 0.152213 2.370523 0.898737 13 1 0 1.312534 1.311477 0.000412 14 17 0 2.837069 -0.380431 0.000484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098688 1.0592908 0.8588628 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5096888136 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000002 -0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666200469 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061754 -0.000007800 -0.000010277 2 6 -0.000013306 -0.000038796 0.000013767 3 1 0.000094830 -0.000024624 -0.000008646 4 1 -0.000026412 -0.000006310 0.000004327 5 1 -0.000003315 -0.000006839 0.000001639 6 1 0.000032782 0.000015497 -0.000006398 7 6 -0.000113388 0.000020242 0.000010937 8 7 0.000003529 0.000044788 -0.000008852 9 7 -0.000008687 0.000006391 0.000000645 10 6 0.000001146 -0.000003879 -0.000002229 11 1 0.000006095 0.000000117 0.000011832 12 1 0.000005683 -0.000002795 -0.000010829 13 1 -0.000012288 0.000013953 -0.000000159 14 17 -0.000028424 -0.000009945 0.000004241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113388 RMS 0.000028836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000098201 RMS 0.000016395 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.65D-07 DEPred=-2.99D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 5.56D-03 DXMaxT set to 6.18D-01 ITU= 0 1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00263 0.00466 0.01125 0.01284 0.01618 Eigenvalues --- 0.01711 0.01732 0.01801 0.03491 0.03723 Eigenvalues --- 0.05772 0.05870 0.05960 0.07771 0.09992 Eigenvalues --- 0.11890 0.12351 0.14593 0.15874 0.16016 Eigenvalues --- 0.20367 0.23114 0.28040 0.32959 0.34031 Eigenvalues --- 0.35471 0.36803 0.37029 0.37233 0.37632 Eigenvalues --- 0.38849 0.40171 0.44042 0.47116 0.49126 Eigenvalues --- 0.51748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-7.85440215D-08. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.00250 -0.00250 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015875 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58166 0.00001 0.00000 0.00001 0.00001 2.58166 R2 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R3 2.64983 0.00005 0.00000 0.00015 0.00015 2.64998 R4 2.08703 0.00002 0.00000 0.00007 0.00008 2.08711 R5 2.65039 0.00003 0.00000 0.00011 0.00011 2.65050 R6 2.02989 -0.00010 0.00000 -0.00021 -0.00021 2.02967 R7 1.91603 0.00002 0.00000 0.00005 0.00005 1.91608 R8 4.03346 -0.00001 0.00000 -0.00022 -0.00022 4.03324 R9 2.53802 0.00001 0.00000 0.00001 0.00001 2.53804 R10 2.55552 0.00001 0.00000 -0.00001 -0.00001 2.55551 R11 2.82778 0.00000 0.00000 0.00004 0.00004 2.82781 R12 2.06312 -0.00001 0.00000 -0.00004 -0.00004 2.06309 R13 2.06311 -0.00001 0.00000 -0.00003 -0.00003 2.06307 R14 2.09049 -0.00002 0.00000 -0.00007 -0.00007 2.09042 R15 4.30375 -0.00001 0.00001 -0.00031 -0.00030 4.30345 A1 2.27701 0.00002 0.00000 0.00013 0.00013 2.27714 A2 1.86912 -0.00002 0.00000 -0.00007 -0.00007 1.86905 A3 2.13706 0.00000 0.00000 -0.00006 -0.00006 2.13699 A4 2.35949 0.00001 0.00000 0.00000 0.00000 2.35949 A5 1.85621 0.00001 0.00000 0.00006 0.00006 1.85627 A6 2.06748 -0.00002 0.00000 -0.00006 -0.00006 2.06742 A7 2.64022 -0.00002 0.00000 -0.00026 -0.00026 2.63996 A8 2.20389 -0.00001 0.00000 -0.00006 -0.00006 2.20383 A9 2.20369 0.00000 0.00000 0.00002 0.00002 2.20371 A10 1.87561 0.00000 0.00000 0.00004 0.00004 1.87565 A11 1.91837 -0.00001 0.00000 -0.00005 -0.00005 1.91832 A12 2.16052 0.00002 0.00000 0.00019 0.00020 2.16071 A13 2.20430 -0.00002 0.00000 -0.00015 -0.00015 2.20415 A14 2.19277 0.00001 0.00000 0.00008 0.00008 2.19285 A15 1.90547 0.00001 0.00000 0.00002 0.00002 1.90549 A16 2.18494 -0.00002 0.00000 -0.00010 -0.00010 2.18484 A17 1.90112 0.00000 0.00000 -0.00002 -0.00002 1.90110 A18 1.90112 0.00000 0.00000 -0.00002 -0.00002 1.90110 A19 1.85215 0.00001 0.00000 0.00007 0.00007 1.85223 A20 1.93819 0.00000 0.00000 -0.00002 -0.00002 1.93818 A21 1.93423 0.00000 0.00000 0.00000 0.00000 1.93424 A22 1.93448 0.00000 0.00000 -0.00002 -0.00002 1.93445 A23 2.73264 -0.00002 0.00000 -0.00027 -0.00027 2.73237 A24 1.11336 0.00003 0.00000 0.00031 0.00031 1.11367 D1 -0.00060 0.00000 0.00000 0.00004 0.00004 -0.00056 D2 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D3 3.14094 0.00000 0.00000 0.00004 0.00004 3.14098 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D6 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D8 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D9 -3.13868 0.00000 0.00000 -0.00022 -0.00022 -3.13890 D10 0.00218 0.00000 0.00000 -0.00017 -0.00017 0.00201 D11 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D12 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D13 -3.14107 0.00000 0.00000 -0.00004 -0.00004 -3.14111 D14 0.00053 0.00000 0.00000 -0.00003 -0.00003 0.00050 D15 -0.00206 0.00000 0.00000 0.00017 0.00017 -0.00190 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D21 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D22 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D24 2.08136 0.00000 0.00000 0.00015 0.00015 2.08150 D25 -2.08536 0.00000 0.00000 0.00010 0.00010 -2.08526 D26 -0.00186 0.00000 0.00000 0.00011 0.00011 -0.00175 D27 -1.06022 0.00000 0.00000 0.00015 0.00015 -1.06007 D28 1.05624 0.00000 0.00000 0.00011 0.00011 1.05635 D29 3.13974 0.00000 0.00000 0.00012 0.00012 3.13986 D30 0.00253 0.00000 0.00000 -0.00011 -0.00011 0.00243 D31 -2.05885 0.00000 0.00000 -0.00013 -0.00013 -2.05898 D32 2.06405 0.00000 0.00000 -0.00010 -0.00010 2.06395 D33 -0.00122 0.00000 0.00000 0.00002 0.00002 -0.00119 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-3.927197D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4022 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4025 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0742 -DE/DX = -0.0001 ! ! R7 R(4,9) 1.0139 -DE/DX = 0.0 ! ! R8 R(6,14) 2.1344 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3431 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3523 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0918 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0918 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! R15 R(13,14) 2.2774 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.4631 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.0926 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.4442 -DE/DX = 0.0 ! ! A4 A(1,2,6) 135.1891 -DE/DX = 0.0 ! ! A5 A(1,2,8) 106.353 -DE/DX = 0.0 ! ! A6 A(6,2,8) 118.4579 -DE/DX = 0.0 ! ! A7 A(2,6,14) 151.2733 -DE/DX = 0.0 ! ! A8 A(3,7,8) 126.2735 -DE/DX = 0.0 ! ! A9 A(3,7,9) 126.2621 -DE/DX = 0.0 ! ! A10 A(8,7,9) 107.4643 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.9144 -DE/DX = 0.0 ! ! A12 A(2,8,10) 123.7886 -DE/DX = 0.0 ! ! A13 A(7,8,10) 126.297 -DE/DX = 0.0 ! ! A14 A(1,9,4) 125.6362 -DE/DX = 0.0 ! ! A15 A(1,9,7) 109.1757 -DE/DX = 0.0 ! ! A16 A(4,9,7) 125.1881 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.9263 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.9262 -DE/DX = 0.0 ! ! A19 A(8,10,13) 106.1205 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0502 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8233 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8373 -DE/DX = 0.0 ! ! A23 A(10,13,14) 156.5686 -DE/DX = 0.0 ! ! A24 A(6,14,13) 63.7908 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) -0.0344 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -179.9958 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.9625 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -179.997 -DE/DX = 0.0 ! ! D6 D(2,1,9,7) -0.0007 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) 0.0002 -DE/DX = 0.0 ! ! D8 D(5,1,9,7) 179.9965 -DE/DX = 0.0 ! ! D9 D(1,2,6,14) -179.833 -DE/DX = 0.0 ! ! D10 D(8,2,6,14) 0.1248 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -0.0011 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) 179.9994 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -179.9702 -DE/DX = 0.0 ! ! D14 D(6,2,8,10) 0.0304 -DE/DX = 0.0 ! ! D15 D(2,6,14,13) -0.1182 -DE/DX = 0.0 ! ! D16 D(3,7,8,2) -179.9999 -DE/DX = 0.0 ! ! D17 D(3,7,8,10) -0.0004 -DE/DX = 0.0 ! ! D18 D(9,7,8,2) 0.0007 -DE/DX = 0.0 ! ! D19 D(9,7,8,10) -179.9999 -DE/DX = 0.0 ! ! D20 D(3,7,9,1) -179.9994 -DE/DX = 0.0 ! ! D21 D(3,7,9,4) -0.0031 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 0.0 -DE/DX = 0.0 ! ! D23 D(8,7,9,4) 179.9963 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) 119.253 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) -119.4826 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) -0.1065 -DE/DX = 0.0 ! ! D27 D(7,8,10,11) -60.7464 -DE/DX = 0.0 ! ! D28 D(7,8,10,12) 60.5181 -DE/DX = 0.0 ! ! D29 D(7,8,10,13) 179.8941 -DE/DX = 0.0 ! ! D30 D(8,10,13,14) 0.1452 -DE/DX = 0.0 ! ! D31 D(11,10,13,14) -117.9635 -DE/DX = 0.0 ! ! D32 D(12,10,13,14) 118.2612 -DE/DX = 0.0 ! ! D33 D(10,13,14,6) -0.0697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945623 -8.845617 1.319287 2 6 0 11.308728 -7.551018 1.077323 3 1 0 8.055013 -7.291629 1.467490 4 1 0 8.992135 -9.675633 1.701347 5 1 0 11.540617 -9.737207 1.374545 6 1 0 12.260619 -7.029170 0.874095 7 6 0 9.081218 -7.596095 1.377810 8 7 0 10.128027 -6.795220 1.119724 9 7 0 9.555671 -8.856138 1.504138 10 6 0 10.079139 -5.315218 0.904312 11 1 0 9.450897 -5.104214 0.036715 12 1 0 9.680102 -4.839655 1.802380 13 1 0 11.122606 -4.996870 0.721003 14 17 0 13.371067 -5.252903 0.464822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366155 0.000000 3 H 3.285190 3.287275 0.000000 4 H 2.156621 3.204684 2.572229 0.000000 5 H 1.073314 2.218453 4.258982 2.570088 0.000000 6 H 2.286240 1.104411 4.255365 4.286153 2.846457 7 C 2.245159 2.248138 1.074169 2.106440 3.260830 8 N 2.216398 1.402528 2.159804 3.150447 3.273474 9 N 1.402230 2.226819 2.168181 1.013921 2.175566 10 C 3.658786 2.557465 2.884520 4.563996 4.680921 11 H 4.228155 3.243648 2.963173 4.886649 5.255601 12 H 4.228789 3.244938 2.960615 4.885713 5.256479 13 H 3.898990 2.585590 3.902985 5.233623 4.803399 14 Cl 4.418200 3.147973 5.781192 6.345439 4.928197 6 7 8 9 10 6 H 0.000000 7 C 3.268597 0.000000 8 N 2.159402 1.343063 0.000000 9 N 3.324382 1.352322 2.173189 0.000000 10 C 2.774419 2.534254 1.496395 3.629315 0.000000 11 H 3.507307 2.853887 2.119178 4.030043 1.091757 12 H 3.509239 2.852522 2.119172 4.029463 1.091750 13 H 2.334256 3.369663 2.093377 4.238223 1.106242 14 Cl 2.134414 4.972615 3.650335 5.349835 3.321721 11 12 13 14 11 H 0.000000 12 H 1.800027 0.000000 13 H 1.809526 1.809672 0.000000 14 Cl 3.946279 3.947539 2.277446 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452927 -1.437040 -0.000510 2 6 0 -0.293054 -0.715186 -0.001129 3 1 0 -2.575714 1.650324 0.001534 4 1 0 -3.497537 -0.751052 0.001357 5 1 0 -1.612810 -2.498379 -0.000739 6 1 0 0.783420 -0.962020 -0.001537 7 6 0 -2.008042 0.738410 0.000745 8 7 0 -0.668885 0.636049 -0.000310 9 7 0 -2.511026 -0.516891 0.000645 10 6 0 0.306277 1.771061 -0.000612 11 1 0 0.153567 2.368885 -0.901290 12 1 0 0.152213 2.370523 0.898737 13 1 0 1.312534 1.311477 0.000412 14 17 0 2.837069 -0.380431 0.000484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098688 1.0592908 0.8588628 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62809 -14.40180 -14.39296 -10.28274 -10.22307 Alpha occ. eigenvalues -- -10.20050 -10.17716 -9.19240 -6.95970 -6.95897 Alpha occ. eigenvalues -- -6.95785 -1.11939 -0.98753 -0.83489 -0.77895 Alpha occ. eigenvalues -- -0.69268 -0.66318 -0.64072 -0.61580 -0.54144 Alpha occ. eigenvalues -- -0.53089 -0.52186 -0.48611 -0.46599 -0.45657 Alpha occ. eigenvalues -- -0.41573 -0.35775 -0.30557 -0.16343 -0.16126 Alpha occ. eigenvalues -- -0.15662 Alpha virt. eigenvalues -- -0.06296 -0.00053 0.02987 0.07733 0.10688 Alpha virt. eigenvalues -- 0.12045 0.13882 0.15508 0.16970 0.17100 Alpha virt. eigenvalues -- 0.24716 0.25324 0.31925 0.32643 0.41267 Alpha virt. eigenvalues -- 0.58620 0.60114 0.60998 0.65312 0.65645 Alpha virt. eigenvalues -- 0.67072 0.68172 0.70143 0.73207 0.76321 Alpha virt. eigenvalues -- 0.76448 0.77888 0.80169 0.83202 0.89995 Alpha virt. eigenvalues -- 0.95094 0.97429 0.99628 1.02038 1.03035 Alpha virt. eigenvalues -- 1.04737 1.09558 1.13775 1.17791 1.20576 Alpha virt. eigenvalues -- 1.28139 1.31687 1.47665 1.58737 1.66293 Alpha virt. eigenvalues -- 1.73980 1.79180 1.89053 2.60554 2.67586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035196 0.532766 0.002233 -0.015874 0.381953 -0.009341 2 C 0.532766 5.183694 0.002234 0.003011 -0.024978 0.224221 3 H 0.002233 0.002234 0.393924 -0.000851 -0.000023 -0.000009 4 H -0.015874 0.003011 -0.000851 0.340143 -0.000754 -0.000001 5 H 0.381953 -0.024978 -0.000023 -0.000754 0.409798 -0.000455 6 H -0.009341 0.224221 -0.000009 -0.000001 -0.000455 0.354418 7 C -0.129481 -0.135717 0.370788 -0.024140 0.002414 0.000741 8 N -0.056296 0.273481 -0.027681 0.002776 0.002787 -0.024007 9 N 0.234176 -0.041158 -0.029380 0.330875 -0.032024 0.001550 10 C 0.003377 -0.037317 0.000845 -0.000023 -0.000032 0.000138 11 H -0.000111 0.001127 0.000418 0.000000 0.000001 0.000092 12 H -0.000112 0.001137 0.000421 0.000000 0.000001 0.000092 13 H 0.000613 0.002652 0.000010 0.000001 0.000002 -0.003657 14 Cl 0.001353 -0.055135 0.000002 0.000001 0.000046 0.106946 7 8 9 10 11 12 1 C -0.129481 -0.056296 0.234176 0.003377 -0.000111 -0.000112 2 C -0.135717 0.273481 -0.041158 -0.037317 0.001127 0.001137 3 H 0.370788 -0.027681 -0.029380 0.000845 0.000418 0.000421 4 H -0.024140 0.002776 0.330875 -0.000023 0.000000 0.000000 5 H 0.002414 0.002787 -0.032024 -0.000032 0.000001 0.000001 6 H 0.000741 -0.024007 0.001550 0.000138 0.000092 0.000092 7 C 4.818549 0.356243 0.338298 -0.042019 -0.002545 -0.002552 8 N 0.356243 7.118231 -0.087370 0.187777 -0.031816 -0.031802 9 N 0.338298 -0.087370 6.994483 0.001864 0.000033 0.000033 10 C -0.042019 0.187777 0.001864 5.399450 0.356257 0.356233 11 H -0.002545 -0.031816 0.000033 0.356257 0.493549 -0.030527 12 H -0.002552 -0.031802 0.000033 0.356233 -0.030527 0.493643 13 H 0.001338 -0.019571 -0.000066 0.258911 -0.012673 -0.012644 14 Cl -0.000210 -0.001955 -0.000012 -0.040525 0.000653 0.000654 13 14 1 C 0.000613 0.001353 2 C 0.002652 -0.055135 3 H 0.000010 0.000002 4 H 0.000001 0.000001 5 H 0.000002 0.000046 6 H -0.003657 0.106946 7 C 0.001338 -0.000210 8 N -0.019571 -0.001955 9 N -0.000066 -0.000012 10 C 0.258911 -0.040525 11 H -0.012673 0.000653 12 H -0.012644 0.000654 13 H 0.360454 0.081098 14 Cl 0.081098 17.684805 Mulliken charges: 1 1 C 0.019547 2 C 0.069982 3 H 0.287068 4 H 0.364835 5 H 0.261266 6 H 0.349271 7 C 0.448293 8 N -0.660798 9 N -0.711303 10 C -0.444936 11 H 0.225543 12 H 0.225421 13 H 0.343533 14 Cl -0.777721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280812 2 C 0.419253 7 C 0.735361 8 N -0.660798 9 N -0.346468 10 C 0.349560 14 Cl -0.777721 Electronic spatial extent (au): = 1239.5878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6270 Y= 2.1072 Z= -0.0008 Tot= 15.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4057 YY= -39.7762 ZZ= -52.0737 XY= 6.1751 XZ= -0.0168 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9871 YY= 10.6423 ZZ= -1.6552 XY= 6.1751 XZ= -0.0168 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.9860 YYY= 1.8658 ZZZ= -0.0015 XYY= -18.5175 XXY= 6.4809 XXZ= 0.0219 XZZ= -2.1262 YZZ= 3.6791 YYZ= -0.0005 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8951 YYYY= -311.6321 ZZZZ= -58.0231 XXXY= 63.1643 XXXZ= -0.1675 YYYX= 18.4389 YYYZ= 0.0215 ZZZX= -0.0138 ZZZY= -0.0145 XXYY= -234.1234 XXZZ= -224.7540 YYZZ= -69.6549 XXYZ= 0.0086 YYXZ= -0.0237 ZZXY= 0.5608 N-N= 3.375096888136D+02 E-N=-2.378396536852D+03 KE= 7.188144713888D+02 Unable to Open any file for archive entry. 1|1|UNPC-LB-119-14-S|FOpt|RB3LYP|3-21G|C4H7Cl1N2|RUTHOM|15-May-2026|0| |# opt freq b3lyp/3-21g geom=connectivity||Ion-pair interaction B||0,1 |C,10.9456230984,-8.8456173441,1.3192869065|C,11.3087283783,-7.5510183 619,1.0773234792|H,8.0550127275,-7.2916289762,1.4674896834|H,8.9921345 491,-9.6756334097,1.7013466818|H,11.5406168218,-9.7372068803,1.3745450 432|H,12.2606192101,-7.0291697606,0.874095219|C,9.0812179541,-7.596095 099,1.377809925|N,10.1280270607,-6.7952197602,1.1197244551|N,9.5556706 773,-8.8561384768,1.5041384923|C,10.0791387623,-5.3152183966,0.9043118 491|H,9.450896948,-5.1042137732,0.0367154796|H,9.6801015714,-4.8396551 796,1.802380496|H,11.1226060736,-4.9968703355,0.7210030474|Cl,13.37106 71874,-5.2529025263,0.4648221225||Version=EM64W-G16RevC.01|State=1-A|H F=-722.6662005|RMSD=5.792e-009|RMSF=2.884e-005|Dipole=-5.0474504,-3.41 14025,1.1715133|Quadrupole=-4.5286121,5.9131402,-1.3845281,-6.6860012, 1.422066,-0.2000384|PG=C01 [X(C4H7Cl1N2)]||@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 7 minutes 41.0 seconds. Elapsed time: 0 days 0 hours 7 minutes 18.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 13:59:39 2026. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" ---------------------- Ion-pair interaction B ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,10.9456230984,-8.8456173441,1.3192869065 C,0,11.3087283783,-7.5510183619,1.0773234792 H,0,8.0550127275,-7.2916289762,1.4674896834 H,0,8.9921345491,-9.6756334097,1.7013466818 H,0,11.5406168218,-9.7372068803,1.3745450432 H,0,12.2606192101,-7.0291697606,0.874095219 C,0,9.0812179541,-7.596095099,1.377809925 N,0,10.1280270607,-6.7952197602,1.1197244551 N,0,9.5556706773,-8.8561384768,1.5041384923 C,0,10.0791387623,-5.3152183966,0.9043118491 H,0,9.450896948,-5.1042137732,0.0367154796 H,0,9.6801015714,-4.8396551796,1.802380496 H,0,11.1226060736,-4.9968703355,0.7210030474 Cl,0,13.3710671874,-5.2529025263,0.4648221225 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0733 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4022 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4025 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.0139 calculate D2E/DX2 analytically ! ! R8 R(6,14) 2.1344 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.3431 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3523 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.4964 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(10,12) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(10,13) 1.1062 calculate D2E/DX2 analytically ! ! R15 R(13,14) 2.2774 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 130.4631 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.0926 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 122.4442 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 135.1891 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 106.353 calculate D2E/DX2 analytically ! ! A6 A(6,2,8) 118.4579 calculate D2E/DX2 analytically ! ! A7 A(2,6,14) 151.2733 calculate D2E/DX2 analytically ! ! A8 A(3,7,8) 126.2735 calculate D2E/DX2 analytically ! ! A9 A(3,7,9) 126.2621 calculate D2E/DX2 analytically ! ! A10 A(8,7,9) 107.4643 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 109.9144 calculate D2E/DX2 analytically ! ! A12 A(2,8,10) 123.7886 calculate D2E/DX2 analytically ! ! A13 A(7,8,10) 126.297 calculate D2E/DX2 analytically ! ! A14 A(1,9,4) 125.6362 calculate D2E/DX2 analytically ! ! A15 A(1,9,7) 109.1757 calculate D2E/DX2 analytically ! ! A16 A(4,9,7) 125.1881 calculate D2E/DX2 analytically ! ! A17 A(8,10,11) 108.9263 calculate D2E/DX2 analytically ! ! A18 A(8,10,12) 108.9262 calculate D2E/DX2 analytically ! ! A19 A(8,10,13) 106.1205 calculate D2E/DX2 analytically ! ! A20 A(11,10,12) 111.0502 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 110.8233 calculate D2E/DX2 analytically ! ! A22 A(12,10,13) 110.8373 calculate D2E/DX2 analytically ! ! A23 A(10,13,14) 156.5686 calculate D2E/DX2 analytically ! ! A24 A(6,14,13) 63.7908 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,6) -0.0344 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) -179.9958 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,6) 179.9625 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,4) -179.997 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,7) -0.0007 calculate D2E/DX2 analytically ! ! D7 D(5,1,9,4) 0.0002 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,7) 179.9965 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,14) -179.833 calculate D2E/DX2 analytically ! ! D10 D(8,2,6,14) 0.1248 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -0.0011 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) 179.9994 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) -179.9702 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,10) 0.0304 calculate D2E/DX2 analytically ! ! D15 D(2,6,14,13) -0.1182 calculate D2E/DX2 analytically ! ! D16 D(3,7,8,2) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(3,7,8,10) -0.0004 calculate D2E/DX2 analytically ! ! D18 D(9,7,8,2) 0.0007 calculate D2E/DX2 analytically ! ! D19 D(9,7,8,10) -179.9999 calculate D2E/DX2 analytically ! ! D20 D(3,7,9,1) -179.9994 calculate D2E/DX2 analytically ! ! D21 D(3,7,9,4) -0.0031 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,1) 0.0 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,4) 179.9963 calculate D2E/DX2 analytically ! ! D24 D(2,8,10,11) 119.253 calculate D2E/DX2 analytically ! ! D25 D(2,8,10,12) -119.4826 calculate D2E/DX2 analytically ! ! D26 D(2,8,10,13) -0.1065 calculate D2E/DX2 analytically ! ! D27 D(7,8,10,11) -60.7464 calculate D2E/DX2 analytically ! ! D28 D(7,8,10,12) 60.5181 calculate D2E/DX2 analytically ! ! D29 D(7,8,10,13) 179.8941 calculate D2E/DX2 analytically ! ! D30 D(8,10,13,14) 0.1452 calculate D2E/DX2 analytically ! ! D31 D(11,10,13,14) -117.9635 calculate D2E/DX2 analytically ! ! D32 D(12,10,13,14) 118.2612 calculate D2E/DX2 analytically ! ! D33 D(10,13,14,6) -0.0697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 10.945623 -8.845617 1.319287 2 6 0 11.308728 -7.551018 1.077323 3 1 0 8.055013 -7.291629 1.467490 4 1 0 8.992135 -9.675633 1.701347 5 1 0 11.540617 -9.737207 1.374545 6 1 0 12.260619 -7.029170 0.874095 7 6 0 9.081218 -7.596095 1.377810 8 7 0 10.128027 -6.795220 1.119724 9 7 0 9.555671 -8.856138 1.504138 10 6 0 10.079139 -5.315218 0.904312 11 1 0 9.450897 -5.104214 0.036715 12 1 0 9.680102 -4.839655 1.802380 13 1 0 11.122606 -4.996870 0.721003 14 17 0 13.371067 -5.252903 0.464822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366155 0.000000 3 H 3.285190 3.287275 0.000000 4 H 2.156621 3.204684 2.572229 0.000000 5 H 1.073314 2.218453 4.258982 2.570088 0.000000 6 H 2.286240 1.104411 4.255365 4.286153 2.846457 7 C 2.245159 2.248138 1.074169 2.106440 3.260830 8 N 2.216398 1.402528 2.159804 3.150447 3.273474 9 N 1.402230 2.226819 2.168181 1.013921 2.175566 10 C 3.658786 2.557465 2.884520 4.563996 4.680921 11 H 4.228155 3.243648 2.963173 4.886649 5.255601 12 H 4.228789 3.244938 2.960615 4.885713 5.256479 13 H 3.898990 2.585590 3.902985 5.233623 4.803399 14 Cl 4.418200 3.147973 5.781192 6.345439 4.928197 6 7 8 9 10 6 H 0.000000 7 C 3.268597 0.000000 8 N 2.159402 1.343063 0.000000 9 N 3.324382 1.352322 2.173189 0.000000 10 C 2.774419 2.534254 1.496395 3.629315 0.000000 11 H 3.507307 2.853887 2.119178 4.030043 1.091757 12 H 3.509239 2.852522 2.119172 4.029463 1.091750 13 H 2.334256 3.369663 2.093377 4.238223 1.106242 14 Cl 2.134414 4.972615 3.650335 5.349835 3.321721 11 12 13 14 11 H 0.000000 12 H 1.800027 0.000000 13 H 1.809526 1.809672 0.000000 14 Cl 3.946279 3.947539 2.277446 0.000000 Stoichiometry C4H7ClN2 Framework group C1[X(C4H7ClN2)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452927 -1.437040 -0.000510 2 6 0 -0.293054 -0.715186 -0.001129 3 1 0 -2.575714 1.650324 0.001534 4 1 0 -3.497537 -0.751052 0.001357 5 1 0 -1.612810 -2.498379 -0.000739 6 1 0 0.783420 -0.962020 -0.001537 7 6 0 -2.008042 0.738410 0.000745 8 7 0 -0.668885 0.636049 -0.000310 9 7 0 -2.511026 -0.516891 0.000645 10 6 0 0.306277 1.771061 -0.000612 11 1 0 0.153567 2.368885 -0.901290 12 1 0 0.152213 2.370523 0.898737 13 1 0 1.312534 1.311477 0.000412 14 17 0 2.837069 -0.380431 0.000484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4098688 1.0592908 0.8588628 Standard basis: 3-21G (6D, 7F) There are 81 symmetry adapted cartesian basis functions of A symmetry. There are 81 symmetry adapted basis functions of A symmetry. 81 basis functions, 138 primitive gaussians, 81 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 337.5096888136 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.43D-03 NBF= 81 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 81 Initial guess from the checkpoint file: "H:\comp_chem\2026\lab2\IL\TR_HMim-Cl_B_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=6423727. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -722.666200469 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 81 NOA= 31 NOB= 31 NVA= 50 NVB= 50 **** Warning!!: The smallest alpha delta epsilon is 0.93660404D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=6434526. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 3.44D-15 2.22D-09 XBig12= 7.74D+01 4.67D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.44D-15 2.22D-09 XBig12= 1.12D+01 9.47D-01. 42 vectors produced by pass 2 Test12= 3.44D-15 2.22D-09 XBig12= 4.39D-02 3.91D-02. 42 vectors produced by pass 3 Test12= 3.44D-15 2.22D-09 XBig12= 8.05D-05 1.43D-03. 42 vectors produced by pass 4 Test12= 3.44D-15 2.22D-09 XBig12= 8.54D-08 5.02D-05. 25 vectors produced by pass 5 Test12= 3.44D-15 2.22D-09 XBig12= 6.51D-11 1.07D-06. 3 vectors produced by pass 6 Test12= 3.44D-15 2.22D-09 XBig12= 3.65D-14 2.79D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 238 with 45 vectors. Isotropic polarizability for W= 0.000000 56.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -100.62809 -14.40180 -14.39296 -10.28274 -10.22307 Alpha occ. eigenvalues -- -10.20050 -10.17716 -9.19240 -6.95970 -6.95897 Alpha occ. eigenvalues -- -6.95785 -1.11939 -0.98753 -0.83489 -0.77895 Alpha occ. eigenvalues -- -0.69268 -0.66318 -0.64072 -0.61580 -0.54144 Alpha occ. eigenvalues -- -0.53089 -0.52186 -0.48611 -0.46599 -0.45657 Alpha occ. eigenvalues -- -0.41573 -0.35775 -0.30557 -0.16343 -0.16126 Alpha occ. eigenvalues -- -0.15662 Alpha virt. eigenvalues -- -0.06296 -0.00053 0.02987 0.07733 0.10688 Alpha virt. eigenvalues -- 0.12045 0.13882 0.15508 0.16970 0.17100 Alpha virt. eigenvalues -- 0.24716 0.25324 0.31925 0.32643 0.41267 Alpha virt. eigenvalues -- 0.58620 0.60114 0.60998 0.65312 0.65645 Alpha virt. eigenvalues -- 0.67072 0.68172 0.70143 0.73207 0.76321 Alpha virt. eigenvalues -- 0.76448 0.77888 0.80169 0.83202 0.89995 Alpha virt. eigenvalues -- 0.95094 0.97429 0.99628 1.02038 1.03035 Alpha virt. eigenvalues -- 1.04737 1.09558 1.13775 1.17791 1.20576 Alpha virt. eigenvalues -- 1.28139 1.31687 1.47665 1.58737 1.66293 Alpha virt. eigenvalues -- 1.73980 1.79180 1.89053 2.60554 2.67586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035197 0.532766 0.002233 -0.015874 0.381953 -0.009341 2 C 0.532766 5.183694 0.002234 0.003011 -0.024978 0.224221 3 H 0.002233 0.002234 0.393924 -0.000851 -0.000023 -0.000009 4 H -0.015874 0.003011 -0.000851 0.340143 -0.000754 -0.000001 5 H 0.381953 -0.024978 -0.000023 -0.000754 0.409798 -0.000455 6 H -0.009341 0.224221 -0.000009 -0.000001 -0.000455 0.354418 7 C -0.129481 -0.135717 0.370788 -0.024140 0.002414 0.000741 8 N -0.056296 0.273481 -0.027681 0.002776 0.002787 -0.024007 9 N 0.234176 -0.041158 -0.029380 0.330875 -0.032024 0.001550 10 C 0.003377 -0.037317 0.000845 -0.000023 -0.000032 0.000138 11 H -0.000111 0.001127 0.000418 0.000000 0.000001 0.000092 12 H -0.000112 0.001137 0.000421 0.000000 0.000001 0.000092 13 H 0.000613 0.002652 0.000010 0.000001 0.000002 -0.003657 14 Cl 0.001353 -0.055135 0.000002 0.000001 0.000046 0.106946 7 8 9 10 11 12 1 C -0.129481 -0.056296 0.234176 0.003377 -0.000111 -0.000112 2 C -0.135717 0.273481 -0.041158 -0.037317 0.001127 0.001137 3 H 0.370788 -0.027681 -0.029380 0.000845 0.000418 0.000421 4 H -0.024140 0.002776 0.330875 -0.000023 0.000000 0.000000 5 H 0.002414 0.002787 -0.032024 -0.000032 0.000001 0.000001 6 H 0.000741 -0.024007 0.001550 0.000138 0.000092 0.000092 7 C 4.818549 0.356243 0.338298 -0.042019 -0.002545 -0.002552 8 N 0.356243 7.118231 -0.087370 0.187778 -0.031816 -0.031802 9 N 0.338298 -0.087370 6.994482 0.001864 0.000033 0.000033 10 C -0.042019 0.187778 0.001864 5.399450 0.356257 0.356233 11 H -0.002545 -0.031816 0.000033 0.356257 0.493549 -0.030527 12 H -0.002552 -0.031802 0.000033 0.356233 -0.030527 0.493643 13 H 0.001338 -0.019571 -0.000066 0.258911 -0.012673 -0.012644 14 Cl -0.000210 -0.001955 -0.000012 -0.040525 0.000653 0.000654 13 14 1 C 0.000613 0.001353 2 C 0.002652 -0.055135 3 H 0.000010 0.000002 4 H 0.000001 0.000001 5 H 0.000002 0.000046 6 H -0.003657 0.106946 7 C 0.001338 -0.000210 8 N -0.019571 -0.001955 9 N -0.000066 -0.000012 10 C 0.258911 -0.040525 11 H -0.012673 0.000653 12 H -0.012644 0.000654 13 H 0.360454 0.081098 14 Cl 0.081098 17.684806 Mulliken charges: 1 1 C 0.019547 2 C 0.069982 3 H 0.287068 4 H 0.364835 5 H 0.261266 6 H 0.349271 7 C 0.448293 8 N -0.660798 9 N -0.711303 10 C -0.444936 11 H 0.225543 12 H 0.225421 13 H 0.343533 14 Cl -0.777721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.280812 2 C 0.419254 7 C 0.735361 8 N -0.660798 9 N -0.346468 10 C 0.349560 14 Cl -0.777721 APT charges: 1 1 C 0.011673 2 C -0.102946 3 H 0.139478 4 H 0.298399 5 H 0.126357 6 H 0.436910 7 C 0.160027 8 N -0.216777 9 N -0.338396 10 C 0.130551 11 H 0.011178 12 H 0.011071 13 H 0.284171 14 Cl -0.951697 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.138029 2 C 0.333964 7 C 0.299506 8 N -0.216777 9 N -0.039997 10 C 0.436972 14 Cl -0.951697 Electronic spatial extent (au): = 1239.5878 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.6270 Y= 2.1072 Z= -0.0008 Tot= 15.7684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.4057 YY= -39.7762 ZZ= -52.0737 XY= 6.1751 XZ= -0.0168 YZ= 0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9871 YY= 10.6423 ZZ= -1.6552 XY= 6.1751 XZ= -0.0168 YZ= 0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -164.9860 YYY= 1.8658 ZZZ= -0.0015 XYY= -18.5175 XXY= 6.4809 XXZ= 0.0219 XZZ= -2.1262 YZZ= 3.6791 YYZ= -0.0005 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.8951 YYYY= -311.6322 ZZZZ= -58.0231 XXXY= 63.1643 XXXZ= -0.1675 YYYX= 18.4389 YYYZ= 0.0215 ZZZX= -0.0138 ZZZY= -0.0145 XXYY= -234.1234 XXZZ= -224.7540 YYZZ= -69.6549 XXYZ= 0.0086 YYXZ= -0.0237 ZZXY= 0.5608 N-N= 3.375096888136D+02 E-N=-2.378396534539D+03 KE= 7.188144706305D+02 Exact polarizability: 82.168 0.208 64.530 -0.012 0.011 24.240 Approx polarizability: 113.438 -0.218 95.795 -0.029 0.023 30.521 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8731 -2.6379 0.0003 0.0023 0.0025 0.6478 Low frequencies --- 45.5502 161.9279 198.7219 Diagonal vibrational polarizability: 46.3060211 11.1871314 16.0591241 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 45.5308 161.9279 198.7219 Red. masses -- 3.8111 4.9818 15.7541 Frc consts -- 0.0047 0.0770 0.3666 IR Inten -- 0.0776 7.7611 52.7870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 -0.22 -0.04 0.00 -0.20 0.04 0.00 2 6 0.00 0.00 0.30 -0.11 -0.20 0.00 -0.22 0.09 0.00 3 1 0.00 0.00 -0.43 0.23 0.13 0.00 -0.33 0.01 0.00 4 1 0.00 0.00 -0.37 -0.13 0.26 0.00 -0.23 -0.04 0.00 5 1 0.00 0.00 0.21 -0.39 -0.02 0.00 -0.17 0.04 0.00 6 1 0.00 0.00 0.42 -0.15 -0.31 0.00 -0.19 0.15 0.00 7 6 0.00 0.00 -0.21 0.09 0.04 0.00 -0.29 0.03 0.00 8 7 0.00 0.00 0.08 0.07 -0.15 0.00 -0.28 0.06 0.00 9 7 0.00 0.00 -0.18 -0.09 0.12 0.00 -0.24 0.00 0.00 10 6 0.00 0.00 0.16 0.17 -0.23 0.00 -0.18 -0.03 0.00 11 1 -0.11 0.16 0.28 0.21 -0.22 0.00 -0.11 -0.01 0.00 12 1 0.11 -0.16 0.28 0.21 -0.22 0.00 -0.10 -0.02 0.00 13 1 0.00 0.00 -0.03 0.15 -0.30 0.00 -0.20 -0.13 -0.01 14 17 0.00 0.00 -0.10 0.03 0.18 0.00 0.55 -0.07 0.00 4 5 6 A A A Frequencies -- 201.1951 253.8682 398.6221 Red. masses -- 1.1544 2.6602 2.7795 Frc consts -- 0.0275 0.1010 0.2602 IR Inten -- 0.7262 5.6243 18.3796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.12 0.08 0.02 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.12 -0.02 0.15 0.00 3 1 0.00 0.00 0.02 0.00 0.00 0.16 -0.25 -0.08 0.00 4 1 0.00 0.00 -0.08 0.00 0.00 -0.22 0.02 -0.19 0.00 5 1 0.00 0.00 -0.06 0.00 0.00 -0.30 0.21 0.00 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.13 -0.01 0.20 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.13 -0.14 -0.01 0.00 8 7 0.00 0.00 0.07 0.00 0.00 0.21 -0.10 0.10 0.00 9 7 0.00 0.00 -0.04 0.00 0.00 -0.10 -0.01 -0.08 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.20 0.22 -0.17 0.00 11 1 0.36 -0.38 -0.31 -0.40 -0.03 -0.15 0.44 -0.12 0.00 12 1 -0.36 0.38 -0.32 0.40 0.03 -0.15 0.44 -0.12 0.00 13 1 0.00 0.00 0.48 0.00 0.00 -0.56 0.09 -0.48 0.00 14 17 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 0.02 0.00 7 8 9 A A A Frequencies -- 643.5818 650.0759 666.8195 Red. masses -- 4.9281 2.8372 2.8794 Frc consts -- 1.2026 0.7064 0.7543 IR Inten -- 3.4044 6.8325 29.6931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.14 0.00 0.00 0.00 -0.23 0.00 0.00 0.10 2 6 -0.12 -0.09 0.00 0.00 0.00 0.12 0.00 0.00 -0.25 3 1 -0.17 -0.21 0.00 0.00 0.00 -0.58 0.00 0.00 -0.69 4 1 -0.12 -0.06 0.00 0.00 0.00 0.38 0.00 0.00 -0.17 5 1 -0.08 -0.15 0.00 0.00 0.00 -0.58 0.00 0.00 0.26 6 1 -0.17 -0.21 0.00 0.00 0.00 0.17 0.00 0.00 -0.43 7 6 -0.03 -0.12 0.00 0.00 0.00 -0.17 0.00 0.00 -0.12 8 7 0.05 0.08 0.00 0.00 0.00 0.04 0.00 0.00 0.27 9 7 -0.10 -0.13 0.00 0.00 0.00 0.24 0.00 0.00 0.03 10 6 0.30 0.39 0.00 0.00 0.00 0.01 0.00 0.00 0.02 11 1 0.22 0.34 -0.02 -0.01 -0.02 0.00 -0.15 -0.14 -0.05 12 1 0.22 0.34 0.02 0.01 0.02 0.00 0.15 0.14 -0.05 13 1 0.25 0.26 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 14 17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 729.2411 811.4548 867.9471 Red. masses -- 1.1974 1.3394 1.4486 Frc consts -- 0.3752 0.5196 0.6430 IR Inten -- 159.1293 22.1906 11.7789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.00 0.22 0.00 0.00 -0.50 0.00 0.00 0.74 4 1 0.00 0.00 0.96 0.00 0.00 0.10 0.00 0.00 -0.30 5 1 0.00 0.00 0.13 0.00 0.00 0.80 0.00 0.00 0.55 6 1 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 0.00 0.12 7 6 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.15 8 7 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.05 9 7 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 -0.03 -0.03 -0.01 0.02 0.02 0.01 -0.05 -0.05 -0.02 12 1 0.03 0.03 -0.01 -0.02 -0.02 0.01 0.05 0.05 -0.02 13 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 953.3740 1008.8467 1053.7024 Red. masses -- 5.0250 3.5931 2.3581 Frc consts -- 2.6910 2.1546 1.5426 IR Inten -- 16.4395 22.2536 48.6202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.29 0.00 0.06 0.05 0.00 -0.15 0.23 0.00 2 6 -0.18 -0.10 0.00 0.28 -0.28 0.00 -0.02 0.03 0.00 3 1 -0.43 -0.09 0.00 -0.28 0.04 0.00 -0.39 -0.27 0.00 4 1 0.36 0.18 0.00 0.04 -0.21 0.00 0.25 -0.44 0.00 5 1 -0.39 -0.24 0.00 -0.56 0.14 0.00 -0.40 0.29 0.00 6 1 -0.18 0.04 0.00 0.43 -0.02 0.00 -0.11 -0.25 0.00 7 6 0.00 0.16 0.00 -0.19 0.08 0.00 -0.04 -0.04 0.00 8 7 -0.11 0.14 0.00 -0.11 -0.01 0.00 0.06 -0.04 0.00 9 7 0.38 0.06 0.00 -0.03 0.08 0.00 0.16 -0.08 0.00 10 6 -0.06 0.00 0.00 0.03 0.07 0.00 0.03 -0.02 0.00 11 1 0.11 0.04 0.00 0.22 0.09 -0.02 -0.16 -0.04 0.02 12 1 0.11 0.04 0.00 0.22 0.09 0.02 -0.16 -0.04 -0.02 13 1 -0.12 -0.15 0.00 -0.06 -0.11 0.00 0.09 0.13 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1076.4347 1112.7261 1151.4020 Red. masses -- 1.1950 1.9866 1.3516 Frc consts -- 0.8158 1.4492 1.0558 IR Inten -- 13.8800 9.4762 26.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.04 0.07 0.00 -0.03 -0.05 0.00 2 6 0.00 0.00 -0.12 0.03 -0.04 0.00 0.05 0.08 0.00 3 1 0.00 0.00 0.02 -0.07 -0.28 0.00 -0.26 -0.29 0.00 4 1 0.00 0.00 0.03 -0.07 0.23 0.00 -0.10 0.40 0.00 5 1 0.00 0.00 -0.19 -0.04 0.08 0.00 -0.51 0.01 0.00 6 1 0.00 0.00 0.96 -0.04 -0.27 0.00 0.22 0.55 0.00 7 6 0.00 0.00 0.00 0.11 -0.15 0.00 0.02 -0.11 0.00 8 7 0.00 0.00 0.01 0.02 0.14 0.00 0.01 -0.01 0.00 9 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.05 0.00 10 6 0.00 0.00 0.02 -0.14 0.00 0.00 0.03 -0.03 0.00 11 1 -0.05 -0.07 -0.02 0.45 0.07 -0.05 -0.10 -0.03 0.02 12 1 0.05 0.07 -0.02 0.45 0.07 0.05 -0.10 -0.03 -0.02 13 1 0.00 0.00 -0.05 -0.32 -0.41 0.00 0.08 0.11 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1182.7555 1183.7856 1275.4619 Red. masses -- 1.2006 1.3050 4.5213 Frc consts -- 0.9895 1.0775 4.3336 IR Inten -- 22.8063 0.0123 6.6187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.07 -0.10 0.00 2 6 0.00 0.06 0.00 0.00 0.00 -0.02 0.09 -0.06 0.00 3 1 0.59 0.33 0.00 0.01 0.01 0.03 -0.16 0.07 0.00 4 1 0.08 -0.31 0.00 0.00 -0.01 -0.01 -0.09 -0.51 0.00 5 1 -0.48 0.05 0.00 -0.01 0.00 -0.01 -0.29 -0.09 0.00 6 1 0.07 0.31 0.00 0.00 0.01 0.12 0.18 0.10 0.00 7 6 0.04 0.00 0.00 0.00 0.00 -0.01 0.06 0.17 0.00 8 7 -0.04 -0.02 0.00 0.00 0.00 0.09 0.18 0.32 0.00 9 7 0.02 -0.07 0.00 0.00 0.00 0.00 -0.15 -0.17 0.00 10 6 -0.02 0.04 0.00 0.00 0.00 -0.13 -0.05 -0.18 0.00 11 1 0.17 0.02 -0.04 0.38 0.52 0.15 -0.26 -0.01 0.14 12 1 0.19 0.04 0.04 -0.37 -0.52 0.16 -0.26 -0.01 -0.14 13 1 -0.10 -0.14 -0.01 0.00 0.00 0.30 0.15 0.30 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1326.4284 1349.0550 1444.0197 Red. masses -- 1.4339 2.9861 1.9562 Frc consts -- 1.4864 3.2019 2.4033 IR Inten -- 70.7605 32.6763 4.7146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.00 0.04 -0.13 0.00 -0.13 -0.01 0.00 2 6 0.01 -0.05 0.00 0.01 0.17 0.00 0.14 0.06 0.00 3 1 -0.28 -0.11 0.00 -0.36 -0.02 0.00 0.16 0.25 0.00 4 1 0.02 -0.09 0.00 -0.01 -0.19 0.00 -0.17 0.82 0.00 5 1 0.53 -0.08 0.00 -0.31 -0.09 0.00 0.10 -0.05 0.00 6 1 0.24 0.64 0.00 -0.14 -0.32 0.00 0.07 -0.33 0.00 7 6 0.05 0.09 0.00 -0.15 0.08 0.00 -0.08 0.07 0.00 8 7 0.03 -0.07 0.00 0.24 -0.13 0.00 -0.01 -0.01 0.00 9 7 0.01 -0.03 0.00 -0.05 0.04 0.00 0.07 -0.15 0.00 10 6 -0.04 0.03 0.00 -0.11 0.03 0.00 0.00 0.00 0.00 11 1 0.22 0.00 -0.06 0.44 -0.03 -0.13 0.00 0.00 0.00 12 1 0.22 0.01 0.06 0.44 -0.03 0.13 0.00 0.00 0.00 13 1 -0.07 -0.02 0.00 -0.13 -0.02 0.00 -0.01 -0.02 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1482.2075 1541.6993 1555.3854 Red. masses -- 1.7212 1.5049 1.4434 Frc consts -- 2.2279 2.1074 2.0574 IR Inten -- 8.2964 23.1603 34.6612 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.07 0.02 0.00 0.11 0.07 0.00 2 6 0.02 0.04 0.00 -0.03 0.02 0.00 -0.09 -0.07 0.00 3 1 -0.34 -0.19 0.00 -0.22 -0.11 0.00 -0.02 0.03 0.00 4 1 -0.08 -0.01 0.00 -0.08 0.12 0.00 -0.10 0.31 0.00 5 1 -0.21 0.03 0.00 -0.20 0.07 0.00 -0.20 0.14 0.00 6 1 -0.05 -0.17 0.00 -0.07 -0.07 0.00 -0.06 0.13 0.00 7 6 0.15 0.11 0.00 0.10 0.09 0.00 0.01 0.04 0.00 8 7 -0.06 -0.04 0.00 -0.06 -0.08 0.00 -0.01 0.01 0.00 9 7 -0.06 -0.06 0.00 -0.03 -0.07 0.00 -0.01 -0.08 0.00 10 6 0.04 0.09 0.00 -0.01 -0.05 0.00 -0.03 0.00 0.00 11 1 -0.22 -0.34 -0.22 0.11 0.53 0.34 0.25 -0.29 -0.23 12 1 -0.22 -0.34 0.22 0.11 0.53 -0.34 0.25 -0.29 0.23 13 1 -0.20 -0.49 0.00 0.04 0.08 0.00 0.22 0.58 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1577.8703 1614.2290 2858.1861 Red. masses -- 1.0448 1.8955 1.1089 Frc consts -- 1.5326 2.9100 5.3373 IR Inten -- 24.0294 1.9122 331.0833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 -0.07 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.12 0.10 0.00 -0.08 0.02 0.00 3 1 0.00 0.00 0.00 -0.06 -0.14 0.00 0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.09 -0.33 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.12 -0.13 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.01 0.01 -0.40 0.00 0.79 -0.25 0.00 7 6 0.00 0.00 0.00 0.11 -0.01 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.01 -0.15 -0.01 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 -0.01 -0.03 0.00 0.04 -0.01 0.00 11 1 -0.44 0.01 0.06 0.23 -0.10 -0.09 0.01 -0.04 0.06 12 1 0.44 -0.01 0.06 0.22 -0.10 0.09 0.01 -0.04 -0.06 13 1 0.00 0.00 0.77 0.27 0.62 0.00 -0.50 0.21 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 2917.6273 3112.2724 3162.6088 Red. masses -- 1.0792 1.0678 1.1063 Frc consts -- 5.4125 6.0940 6.5194 IR Inten -- 899.1688 23.9169 10.2319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.51 -0.15 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.01 0.00 -0.03 0.07 0.00 0.00 0.00 -0.09 11 1 -0.02 0.08 -0.13 0.09 -0.36 0.58 0.11 -0.39 0.58 12 1 -0.02 0.08 0.13 0.09 -0.36 -0.58 -0.11 0.39 0.58 13 1 0.75 -0.32 0.00 0.18 -0.07 0.00 0.00 0.00 -0.03 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3326.1853 3337.9236 3579.8305 Red. masses -- 1.1002 1.1016 1.0824 Frc consts -- 7.1715 7.2315 8.1725 IR Inten -- 18.8956 2.0287 111.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.02 -0.09 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 1 -0.52 0.83 0.00 0.11 -0.17 0.00 0.01 -0.02 0.00 4 1 0.03 0.00 0.00 -0.03 -0.01 0.00 0.97 0.24 0.00 5 1 0.03 0.20 0.00 0.15 0.96 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.08 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 17 and mass 34.96885 Molecular mass: 118.02978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.250551703.725972101.31500 X 0.99991 0.01338 -0.00002 Y -0.01338 0.99991 0.00001 Z 0.00002 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21164 0.05084 0.04122 Rotational constants (GHZ): 4.40987 1.05929 0.85886 Zero-point vibrational energy 297947.9 (Joules/Mol) 71.21126 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.51 232.98 285.92 289.47 365.26 (Kelvin) 573.53 925.97 935.31 959.40 1049.22 1167.50 1248.78 1371.69 1451.51 1516.04 1548.75 1600.96 1656.61 1701.72 1703.20 1835.11 1908.43 1940.99 2077.62 2132.57 2218.16 2237.85 2270.20 2322.52 4112.29 4197.81 4477.87 4550.29 4785.64 4802.53 5150.58 Zero-point correction= 0.113482 (Hartree/Particle) Thermal correction to Energy= 0.120606 Thermal correction to Enthalpy= 0.121550 Thermal correction to Gibbs Free Energy= 0.080752 Sum of electronic and zero-point Energies= -722.552718 Sum of electronic and thermal Energies= -722.545594 Sum of electronic and thermal Enthalpies= -722.544650 Sum of electronic and thermal Free Energies= -722.585449 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.681 24.642 85.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 28.773 Vibrational 73.904 18.680 16.882 Vibration 1 0.595 1.979 5.003 Vibration 2 0.622 1.889 2.527 Vibration 3 0.637 1.842 2.145 Vibration 4 0.638 1.838 2.122 Vibration 5 0.665 1.756 1.704 Vibration 6 0.765 1.473 0.968 Q Log10(Q) Ln(Q) Total Bot 0.719073D-37 -37.143227 -85.525440 Total V=0 0.113500D+16 15.054995 34.665407 Vib (Bot) 0.329266D-50 -50.482454 -116.240145 Vib (Bot) 1 0.454216D+01 0.657262 1.513403 Vib (Bot) 2 0.124775D+01 0.096126 0.221338 Vib (Bot) 3 0.100388D+01 0.001680 0.003869 Vib (Bot) 4 0.990599D+00 -0.004102 -0.009445 Vib (Bot) 5 0.767373D+00 -0.114994 -0.264783 Vib (Bot) 6 0.447581D+00 -0.349128 -0.803898 Vib (V=0) 0.519718D+02 1.715768 3.950702 Vib (V=0) 1 0.506960D+01 0.704973 1.623261 Vib (V=0) 2 0.184420D+01 0.265808 0.612045 Vib (V=0) 3 0.162150D+01 0.209918 0.483353 Vib (V=0) 4 0.160963D+01 0.206727 0.476007 Vib (V=0) 5 0.141589D+01 0.151031 0.347761 Vib (V=0) 6 0.117107D+01 0.068581 0.157914 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.504012D+08 7.702441 17.735526 Rotational 0.433297D+06 5.636786 12.979179 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061755 -0.000007794 -0.000010277 2 6 -0.000013310 -0.000038782 0.000013764 3 1 0.000094822 -0.000024623 -0.000008644 4 1 -0.000026411 -0.000006312 0.000004328 5 1 -0.000003311 -0.000006845 0.000001639 6 1 0.000032776 0.000015488 -0.000006398 7 6 -0.000113383 0.000020233 0.000010935 8 7 0.000003554 0.000044796 -0.000008854 9 7 -0.000008700 0.000006383 0.000000650 10 6 0.000001161 -0.000003871 -0.000002221 11 1 0.000006091 0.000000117 0.000011830 12 1 0.000005682 -0.000002797 -0.000010835 13 1 -0.000012302 0.000013952 -0.000000158 14 17 -0.000028424 -0.000009946 0.000004242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113383 RMS 0.000028835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000098192 RMS 0.000016395 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00024 0.00079 0.00810 0.00996 0.01065 Eigenvalues --- 0.01240 0.01323 0.02067 0.02360 0.03505 Eigenvalues --- 0.04720 0.04983 0.05824 0.05948 0.08497 Eigenvalues --- 0.09892 0.10194 0.11097 0.11774 0.13241 Eigenvalues --- 0.16783 0.21170 0.23416 0.27408 0.29243 Eigenvalues --- 0.31115 0.31651 0.34566 0.35214 0.38201 Eigenvalues --- 0.38736 0.39250 0.43202 0.45684 0.47023 Eigenvalues --- 0.55249 Angle between quadratic step and forces= 83.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083781 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58166 0.00001 0.00000 0.00000 0.00000 2.58165 R2 2.02827 0.00000 0.00000 0.00001 0.00001 2.02828 R3 2.64983 0.00005 0.00000 0.00015 0.00015 2.64998 R4 2.08703 0.00002 0.00000 0.00010 0.00010 2.08714 R5 2.65039 0.00003 0.00000 0.00011 0.00011 2.65050 R6 2.02989 -0.00010 0.00000 -0.00025 -0.00025 2.02963 R7 1.91603 0.00002 0.00000 0.00005 0.00005 1.91608 R8 4.03346 -0.00001 0.00000 -0.00041 -0.00041 4.03305 R9 2.53802 0.00001 0.00000 0.00002 0.00002 2.53805 R10 2.55552 0.00001 0.00000 -0.00002 -0.00002 2.55550 R11 2.82778 0.00000 0.00000 -0.00002 -0.00002 2.82776 R12 2.06312 -0.00001 0.00000 -0.00004 -0.00004 2.06309 R13 2.06311 -0.00001 0.00000 -0.00002 -0.00002 2.06309 R14 2.09049 -0.00002 0.00000 -0.00004 -0.00004 2.09045 R15 4.30375 -0.00001 0.00000 -0.00079 -0.00079 4.30296 A1 2.27701 0.00002 0.00000 0.00011 0.00011 2.27712 A2 1.86912 -0.00002 0.00000 -0.00004 -0.00004 1.86908 A3 2.13706 0.00000 0.00000 -0.00007 -0.00007 2.13699 A4 2.35949 0.00001 0.00000 0.00003 0.00003 2.35953 A5 1.85621 0.00001 0.00000 0.00004 0.00004 1.85625 A6 2.06748 -0.00002 0.00000 -0.00008 -0.00008 2.06741 A7 2.64022 -0.00002 0.00000 -0.00040 -0.00040 2.63982 A8 2.20389 -0.00001 0.00000 -0.00006 -0.00006 2.20383 A9 2.20369 0.00000 0.00000 0.00002 0.00002 2.20371 A10 1.87561 0.00000 0.00000 0.00004 0.00004 1.87565 A11 1.91837 -0.00001 0.00000 -0.00005 -0.00005 1.91832 A12 2.16052 0.00002 0.00000 0.00024 0.00024 2.16076 A13 2.20430 -0.00002 0.00000 -0.00019 -0.00019 2.20410 A14 2.19277 0.00001 0.00000 0.00014 0.00014 2.19291 A15 1.90547 0.00001 0.00000 0.00000 0.00000 1.90548 A16 2.18494 -0.00002 0.00000 -0.00014 -0.00014 2.18480 A17 1.90112 0.00000 0.00000 -0.00001 -0.00001 1.90111 A18 1.90112 0.00000 0.00000 -0.00001 -0.00001 1.90111 A19 1.85215 0.00001 0.00000 0.00012 0.00012 1.85227 A20 1.93819 0.00000 0.00000 -0.00004 -0.00004 1.93816 A21 1.93423 0.00000 0.00000 0.00009 0.00009 1.93433 A22 1.93448 0.00000 0.00000 -0.00015 -0.00015 1.93433 A23 2.73264 -0.00002 0.00000 -0.00035 -0.00035 2.73229 A24 1.11336 0.00003 0.00000 0.00046 0.00046 1.11382 D1 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D2 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D3 3.14094 0.00000 0.00000 0.00065 0.00065 3.14159 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -3.14154 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D9 -3.13868 0.00000 0.00000 -0.00290 -0.00290 -3.14158 D10 0.00218 0.00000 0.00000 -0.00217 -0.00217 0.00001 D11 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D12 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D13 -3.14107 0.00000 0.00000 -0.00052 -0.00052 -3.14159 D14 0.00053 0.00000 0.00000 -0.00053 -0.00053 0.00000 D15 -0.00206 0.00000 0.00000 0.00205 0.00205 -0.00001 D16 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D24 2.08136 0.00000 0.00000 0.00202 0.00202 2.08338 D25 -2.08536 0.00000 0.00000 0.00196 0.00196 -2.08340 D26 -0.00186 0.00000 0.00000 0.00185 0.00185 -0.00001 D27 -1.06022 0.00000 0.00000 0.00201 0.00201 -1.05822 D28 1.05624 0.00000 0.00000 0.00195 0.00195 1.05819 D29 3.13974 0.00000 0.00000 0.00184 0.00184 3.14158 D30 0.00253 0.00000 0.00000 -0.00251 -0.00251 0.00002 D31 -2.05885 0.00000 0.00000 -0.00262 -0.00262 -2.06147 D32 2.06405 0.00000 0.00000 -0.00254 -0.00254 2.06151 D33 -0.00122 0.00000 0.00000 0.00120 0.00120 -0.00001 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002600 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-5.911273D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3662 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4023 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,8) 1.4026 -DE/DX = 0.0 ! ! R6 R(3,7) 1.074 -DE/DX = -0.0001 ! ! R7 R(4,9) 1.0139 -DE/DX = 0.0 ! ! R8 R(6,14) 2.1342 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3431 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3523 -DE/DX = 0.0 ! ! R11 R(8,10) 1.4964 -DE/DX = 0.0 ! ! R12 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R14 R(10,13) 1.1062 -DE/DX = 0.0 ! ! R15 R(13,14) 2.277 -DE/DX = 0.0 ! ! A1 A(2,1,5) 130.4694 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.0902 -DE/DX = 0.0 ! ! A3 A(5,1,9) 122.4404 -DE/DX = 0.0 ! ! A4 A(1,2,6) 135.191 -DE/DX = 0.0 ! ! A5 A(1,2,8) 106.3554 -DE/DX = 0.0 ! ! A6 A(6,2,8) 118.4536 -DE/DX = 0.0 ! ! A7 A(2,6,14) 151.2507 -DE/DX = 0.0 ! ! A8 A(3,7,8) 126.27 -DE/DX = 0.0 ! ! A9 A(3,7,9) 126.2631 -DE/DX = 0.0 ! ! A10 A(8,7,9) 107.4669 -DE/DX = 0.0 ! ! A11 A(2,8,7) 109.9118 -DE/DX = 0.0 ! ! A12 A(2,8,10) 123.8024 -DE/DX = 0.0 ! ! A13 A(7,8,10) 126.2859 -DE/DX = 0.0 ! ! A14 A(1,9,4) 125.6443 -DE/DX = 0.0 ! ! A15 A(1,9,7) 109.1757 -DE/DX = 0.0 ! ! A16 A(4,9,7) 125.18 -DE/DX = 0.0 ! ! A17 A(8,10,11) 108.9255 -DE/DX = 0.0 ! ! A18 A(8,10,12) 108.9255 -DE/DX = 0.0 ! ! A19 A(8,10,13) 106.1274 -DE/DX = 0.0 ! ! A20 A(11,10,12) 111.0482 -DE/DX = 0.0 ! ! A21 A(11,10,13) 110.8287 -DE/DX = 0.0 ! ! A22 A(12,10,13) 110.8289 -DE/DX = 0.0 ! ! A23 A(10,13,14) 156.5488 -DE/DX = 0.0 ! ! A24 A(6,14,13) 63.8172 -DE/DX = 0.0 ! ! D1 D(5,1,2,6) -0.0002 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) -180.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,6) 179.9998 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,9,4) -180.0 -DE/DX = 0.0 ! ! D6 D(2,1,9,7) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,9,4) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,9,7) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,6,14) -179.9992 -DE/DX = 0.0 ! ! D10 D(8,2,6,14) 0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) 0.0 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -180.0 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -179.9998 -DE/DX = 0.0 ! ! D14 D(6,2,8,10) 0.0002 -DE/DX = 0.0 ! ! D15 D(2,6,14,13) -0.0005 -DE/DX = 0.0 ! ! D16 D(3,7,8,2) -180.0 -DE/DX = 0.0 ! ! D17 D(3,7,8,10) 0.0 -DE/DX = 0.0 ! ! D18 D(9,7,8,2) 0.0 -DE/DX = 0.0 ! ! D19 D(9,7,8,10) 180.0 -DE/DX = 0.0 ! ! D20 D(3,7,9,1) 180.0 -DE/DX = 0.0 ! ! D21 D(3,7,9,4) 0.0 -DE/DX = 0.0 ! ! D22 D(8,7,9,1) 0.0 -DE/DX = 0.0 ! ! D23 D(8,7,9,4) 180.0 -DE/DX = 0.0 ! ! D24 D(2,8,10,11) 119.3687 -DE/DX = 0.0 ! ! D25 D(2,8,10,12) -119.3702 -DE/DX = 0.0 ! ! D26 D(2,8,10,13) -0.0007 -DE/DX = 0.0 ! ! D27 D(7,8,10,11) -60.6313 -DE/DX = 0.0 ! ! D28 D(7,8,10,12) 60.6298 -DE/DX = 0.0 ! ! D29 D(7,8,10,13) 179.9993 -DE/DX = 0.0 ! ! D30 D(8,10,13,14) 0.0012 -DE/DX = 0.0 ! ! D31 D(11,10,13,14) -118.1135 -DE/DX = 0.0 ! ! D32 D(12,10,13,14) 118.1159 -DE/DX = 0.0 ! ! D33 D(10,13,14,6) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620378D+01 0.157684D+02 0.525978D+02 x -0.504745D+01 -0.128293D+02 -0.427941D+02 y -0.341140D+01 -0.867092D+01 -0.289231D+02 z 0.117151D+01 0.297769D+01 0.993250D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.569792D+02 0.844344D+01 0.939460D+01 aniso 0.514308D+02 0.762126D+01 0.847980D+01 xx 0.730700D+02 0.108279D+02 0.120476D+02 yx 0.769630D+01 0.114047D+01 0.126895D+01 yy 0.714264D+02 0.105843D+02 0.117766D+02 zx -0.756564D+01 -0.112111D+01 -0.124741D+01 zy -0.807060D+01 -0.119594D+01 -0.133066D+01 zz 0.264412D+02 0.391818D+01 0.435956D+01 ---------------------------------------------------------------------- Dipole orientation: 6 17.48606693 -18.87732517 -7.16621954 6 16.49748132 -17.56279843 -9.15611293 1 14.18789425 -14.47794231 -4.28384111 1 17.02770485 -18.26061941 -3.16388894 1 18.70340010 -20.49935803 -7.13481286 1 16.61111161 -17.71560590 -11.23444182 6 15.12598719 -15.72994620 -5.57724849 7 15.03633587 -15.61409061 -8.11103888 7 16.61366776 -17.71158191 -4.95227208 6 13.61167484 -13.71773368 -9.65067776 1 11.60153354 -13.87518777 -9.21362582 1 14.32005638 -11.83062687 -9.21085830 1 13.97734871 -14.20171534 -11.65123073 17 15.64864594 -16.42771240 -14.93360085 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.620378D+01 0.157684D+02 0.525978D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.620378D+01 0.157684D+02 0.525978D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.569792D+02 0.844344D+01 0.939460D+01 aniso 0.514308D+02 0.762126D+01 0.847980D+01 xx 0.388897D+02 0.576286D+01 0.641204D+01 yx -0.195204D+02 -0.289262D+01 -0.321847D+01 yy 0.502501D+02 0.744630D+01 0.828513D+01 zx 0.153591D+01 0.227599D+00 0.253238D+00 zy -0.201797D+01 -0.299033D+00 -0.332719D+00 zz 0.817977D+02 0.121212D+02 0.134866D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1|1|UNPC-LB-119-14-S|Freq|RB3LYP|3-21G|C4H7Cl1N2|RUTHOM|15-May-2026|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||Io n-pair interaction B||0,1|C,10.9456230984,-8.8456173441,1.3192869065|C ,11.3087283783,-7.5510183619,1.0773234792|H,8.0550127275,-7.2916289762 ,1.4674896834|H,8.9921345491,-9.6756334097,1.7013466818|H,11.540616821 8,-9.7372068803,1.3745450432|H,12.2606192101,-7.0291697606,0.874095219 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DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 3 minutes 59.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 14:03:39 2026.