Gaussian 16 GINC-NODE03 ERICK_004 1ac EM64L-G16RevC.01 18-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 67 67 322 (5D, 7F) def2SVP 93 93 C1[X(C13H16ClNO2)] C1[X(C13H16ClNO2)] RM06L def2SVP FOpt #p opt freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3) m06l scf=(tight,save) 237.59759999999991 0 1 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l1.exe "/scratch/local/Gau-1020631.inp" -scrdir="/scratch/local/" chk=m_Cl_1ac.chk mem=14GB nprocshared=8 #p opt freq scrf=(smd,solvent=acetonitrile) def2svp gfinput iop(6/7=3) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=32201,71=1,72=2,74=-53/1,2,3 4//1 5/5=2,32=2,36=1,38=5,53=2/2 6/7=3,8=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=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,36=1,38=5,53=2/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=3,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 1ac 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 1 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 1 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 11 12 12 12 15 15 16 16 16 17 17 17 18 18 18 21 21 2 6 15 3 31 4 32 5 33 6 30 7 9 10 15 11 28 12 13 14 29 16 17 18 19 20 21 22 23 21 24 25 26 27 1.4043 1.4004 1.5211 1.3921 1.0945 1.3896 1.0917 1.3873 1.76 1.3954 1.0917 1.0924 1.2194 1.3628 1.5371 1.3753 1.0204 1.4223 1.1024 1.101 1.0963 1.5615 1.5549 1.521 1.1033 1.0992 1.5212 1.1009 1.0985 1.5204 1.1037 1.0999 1.0999 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 9 9 10 8 8 11 10 11 11 11 13 13 14 1 1 1 8 8 16 15 15 15 18 18 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 18 18 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 6 15 15 3 31 31 4 32 32 5 33 33 6 30 30 5 7 7 10 15 15 11 28 28 12 13 14 29 14 29 29 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 117.869 119.3534 122.6112 121.6517 119.6692 118.6791 118.5744 121.598 119.8276 121.6842 119.1025 119.2132 118.8129 119.75 121.437 121.4032 120.2994 118.2959 122.8918 124.356 112.6874 120.184 122.3958 114.7103 111.0468 111.4851 111.5795 105.9714 109.5769 109.0377 109.0803 111.498 114.961 109.8957 106.2149 109.9753 103.9586 105.7318 109.028 112.8114 108.7725 114.7116 105.676 105.8189 108.8928 111.2245 109.4559 113.989 107.3811 102.4944 110.4441 112.887 109.7964 114.1201 107.09 102.8221 113.0081 110.1525 113.9917 109.7001 107.1406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 15 15 2 2 15 15 2 2 2 6 6 6 1 1 31 31 2 2 32 32 3 3 33 33 4 4 30 30 9 9 15 15 9 9 9 10 10 10 8 28 10 10 10 1 1 1 8 8 8 17 17 17 1 1 1 8 8 8 16 16 16 15 15 15 19 19 19 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 15 15 15 15 15 15 11 11 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 31 3 31 5 7 5 7 8 16 17 8 16 17 4 32 4 32 5 33 5 33 6 30 6 30 1 7 1 7 11 28 11 28 1 16 17 1 16 17 12 12 13 14 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 17 26 27 17 26 27 17 26 27 -0.7545 179.1905 -176.1909 3.7541 0.6802 -178.861 175.9576 -3.5835 -42.8254 -163.7814 79.3836 141.9645 21.0085 -95.8265 0.3104 -179.6224 -179.6351 0.4321 0.2341 -179.8388 -179.8319 0.0952 -0.3044 179.6189 179.7685 -0.3082 -0.1676 179.3825 179.9104 -0.5395 6.9826 167.3381 -170.2048 -9.8493 132.2978 -101.7659 10.1347 -50.5631 75.3732 -172.7261 78.0568 -83.7347 60.7605 -62.1217 179.2683 -106.1042 137.1004 20.0279 130.0929 13.2976 -103.775 14.0607 -102.7346 140.1928 136.7698 19.1973 -98.9425 -100.1218 142.3057 24.1659 13.238 -104.3345 137.5257 -36.022 80.9024 -159.2434 80.946 -162.1296 -42.2754 -160.9833 -44.0588 75.7953 -35.6157 -158.9615 81.2429 81.5787 -41.7671 -161.5627 -158.1584 78.4958 -41.2999 44.151 166.8386 -73.0293 -73.2361 49.4516 169.5837 166.5404 -70.7719 49.3602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 339 A 322 A 549 339 1334.9601053970 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00354 0.00596 0.00680 0.01392 0.01476 0.01524 0.01921 0.02072 0.02085 0.02115 0.02132 0.02164 0.02190 0.02200 0.02210 0.02227 0.02248 0.02405 0.03980 0.04042 0.04404 0.04943 0.05187 0.05267 0.05375 0.05649 0.06071 0.06328 0.06826 0.06884 0.07239 0.07294 0.08224 0.09162 0.09464 0.10004 0.10642 0.11116 0.12678 0.13706 0.15274 0.15698 0.15998 0.16000 0.16003 0.16016 0.16102 0.17869 0.18415 0.20506 0.22007 0.22155 0.23501 0.24686 0.24881 0.24993 0.25012 0.25983 0.26294 0.27053 0.28538 0.28878 0.28940 0.29284 0.29560 0.32649 0.33274 0.33305 0.33312 0.33423 0.33578 0.33596 0.33695 0.33704 0.33862 0.33952 0.34094 0.34327 0.34545 0.34622 0.35300 0.41736 0.42150 0.42476 0.44277 0.45660 0.46661 0.47475 0.49861 0.51484 0.55026 0.95697 -3.10276532e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.65267 2.64512 2.87265 2.62999 2.06824 2.63525 2.06237 2.63064 3.30341 2.63565 2.06186 2.06439 2.30388 2.57512 2.90491 2.59852 1.92836 2.68796 2.08309 2.08062 2.07169 2.94936 2.93855 2.87367 2.08476 2.07709 2.87499 2.08038 2.07557 2.87322 2.08561 2.07840 2.07837 2.08520 2.05544 2.08473 2.14025 2.12486 2.09001 2.06831 2.07561 2.10593 2.10165 2.10976 2.08733 2.08610 2.08075 2.09971 2.10272 2.11990 2.10152 2.06175 2.14542 2.17071 1.96590 2.09643 2.13544 2.00204 1.93792 1.94581 1.94708 1.84930 1.91278 1.90318 1.90398 1.94601 2.00634 1.91465 1.85519 1.92119 1.81503 1.84513 1.90147 1.96946 1.89880 2.00278 1.84437 1.84653 1.90151 1.94079 1.91047 1.98998 1.87346 1.78846 1.92748 1.97010 1.91673 1.99188 1.86922 1.79508 1.97174 1.92269 1.98957 1.91442 1.87009 -0.01173 3.12831 -3.07554 0.06450 0.01059 -3.12315 3.07174 -0.06200 -0.75238 -2.86524 1.38045 2.47094 0.35808 -1.67941 0.00499 -3.13635 -3.13507 0.00678 0.00327 -3.14027 -3.13857 0.00107 -0.00436 3.13566 3.13919 -0.00398 -0.00279 3.13113 3.14038 -0.00889 0.12348 2.91536 -2.96856 -0.17668 2.30554 -1.77879 0.17648 -0.88644 1.31241 -3.01551 1.35415 -1.46317 1.06280 -1.08205 3.13114 -1.84400 2.40112 0.35846 2.27742 0.23936 -1.80330 0.24945 -1.78862 2.45191 2.38134 0.32891 -1.73251 -1.75428 2.47647 0.41505 0.22688 -1.82555 2.39621 -0.63111 1.40982 -2.78152 1.40875 -2.83350 -0.74166 -2.81305 -0.77212 1.31972 -0.61879 -2.77161 1.42087 1.42763 -0.72519 -2.81590 -2.75706 1.37331 -0.71740 0.77044 2.91134 -1.27510 -1.27818 0.86272 2.95947 2.90614 -1.23615 0.86060 0.00002 0.00002 0.00008 -0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00005 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00006 0.00004 -0.00002 -0.00002 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00006 0.00018 0.00003 0.00000 -0.00056 0.00011 -0.00051 -0.00041 0.00008 0.00016 -0.00002 0.00001 0.00002 -0.00006 0.00004 -0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00014 0.00002 0.00003 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00041 0.00011 0.00030 0.00007 0.00004 -0.00011 0.00028 0.00012 -0.00040 -0.00024 0.00007 0.00017 0.00024 -0.00040 0.00016 0.00006 0.00005 -0.00011 0.00002 0.00003 0.00005 0.00008 -0.00007 -0.00004 0.00008 -0.00001 -0.00003 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00003 0.00025 -0.00002 -0.00016 -0.00007 0.00001 0.00006 -0.00002 -0.00008 0.00002 0.00001 0.00008 0.00002 0.00001 0.00001 -0.00010 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 -0.00000 -0.00003 0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00009 0.00012 0.00010 0.00014 -0.00012 -0.00007 -0.00014 -0.00009 -0.00010 -0.00006 -0.00017 -0.00005 -0.00001 -0.00012 -0.00004 0.00007 -0.00008 0.00004 0.00003 0.00011 -0.00009 -0.00000 -0.00005 0.00003 -0.00014 -0.00005 0.00009 0.00005 0.00001 -0.00004 0.00006 -0.00004 0.00000 -0.00010 -0.00007 -0.00008 -0.00024 -0.00001 -0.00002 -0.00018 0.00005 0.00015 0.00004 0.00006 0.00005 0.00001 0.00008 0.00003 0.00008 0.00014 0.00010 0.00030 0.00036 0.00032 -0.00016 -0.00022 -0.00022 -0.00016 -0.00023 -0.00023 -0.00029 -0.00035 -0.00036 -0.00022 -0.00022 -0.00020 -0.00019 -0.00019 -0.00017 -0.00021 -0.00021 -0.00019 0.00019 0.00018 0.00015 0.00026 0.00025 0.00022 0.00018 0.00017 0.00014 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00000 0.00002 0.00005 0.00003 0.00002 -0.00004 -0.00010 -0.00003 -0.00001 0.00056 -0.00011 0.00051 0.00044 -0.00008 -0.00015 0.00001 -0.00001 0.00001 0.00007 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 -0.00012 -0.00003 -0.00003 -0.00004 -0.00002 0.00002 -0.00003 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00037 -0.00016 -0.00022 -0.00005 -0.00005 0.00010 -0.00028 -0.00007 0.00035 0.00023 -0.00008 -0.00015 -0.00024 0.00035 -0.00012 -0.00004 -0.00004 0.00008 -0.00001 -0.00004 0.00005 -0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00010 0.00007 -0.00029 -0.00002 0.00010 0.00005 -0.00004 -0.00005 0.00004 0.00005 0.00001 -0.00002 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0.00000 -0.00002 -0.00000 0.00004 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00005 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00004 0.00007 0.00003 -0.00006 -0.00005 0.00009 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00004 0.00010 -0.00004 -0.00004 -0.00006 -0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00004 -0.00000 -0.00002 0.00001 -0.00003 -0.00000 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00015 -0.00013 0.00005 0.00007 0.00014 0.00016 -0.00007 -0.00005 -0.00016 -0.00021 -0.00023 0.00006 0.00000 -0.00002 0.00007 0.00006 0.00004 0.00004 0.00004 -0.00001 0.00004 -0.00000 -0.00005 -0.00005 -0.00000 -0.00001 -0.00004 -0.00006 -0.00004 -0.00005 0.00020 -0.00006 0.00003 -0.00024 -0.00029 -0.00016 -0.00022 -0.00011 0.00002 -0.00005 0.00003 0.00028 0.00000 0.00001 0.00000 0.00035 0.00040 0.00039 0.00026 0.00030 0.00030 0.00035 0.00040 0.00039 -0.00025 -0.00029 -0.00027 -0.00026 -0.00030 -0.00028 -0.00035 -0.00038 -0.00036 -0.00023 -0.00022 -0.00020 -0.00026 -0.00024 -0.00022 -0.00026 -0.00025 -0.00023 0.00021 0.00019 0.00020 0.00024 0.00021 0.00023 0.00022 0.00020 0.00021 0.00001 0.00003 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 2.65269 2.64514 2.87273 2.62998 2.06824 2.63525 2.06238 2.63064 3.30343 2.63565 2.06186 2.06437 2.30388 2.57516 2.90492 2.59855 1.92836 2.68797 2.08309 2.08060 2.07170 2.94935 2.93857 2.87367 2.08476 2.07707 2.87499 2.08037 2.07558 2.87322 2.08562 2.07840 2.07837 2.08520 2.05541 2.08467 2.14032 2.12488 2.09000 2.06830 2.07561 2.10597 2.10160 2.10975 2.08732 2.08611 2.08075 2.09966 2.10277 2.11991 2.10153 2.06172 2.14540 2.17068 1.96596 2.09646 2.13539 2.00199 1.93801 1.94578 1.94708 1.84931 1.91279 1.90318 1.90397 1.94606 2.00645 1.91462 1.85515 1.92113 1.81502 1.84510 1.90147 1.96948 1.89878 2.00281 1.84436 1.84657 1.90150 1.94078 1.91048 1.98995 1.87346 1.78843 1.92749 1.97010 1.91675 1.99187 1.86923 1.79509 1.97175 1.92268 1.98958 1.91440 1.87009 -0.01188 3.12818 -3.07549 0.06457 0.01073 -3.12299 3.07167 -0.06205 -0.75254 -2.86545 1.38022 2.47100 0.35809 -1.67942 0.00505 -3.13629 -3.13503 0.00681 0.00331 -3.14028 -3.13853 0.00106 -0.00441 3.13561 3.13918 -0.00399 -0.00283 3.13107 3.14035 -0.00894 0.12369 2.91529 -2.96853 -0.17692 2.30526 -1.77895 0.17625 -0.88655 1.31243 -3.01556 1.35418 -1.46289 1.06281 -1.08204 3.13114 -1.84365 2.40151 0.35885 2.27768 0.23966 -1.80300 0.24980 -1.78822 2.45230 2.38109 0.32862 -1.73278 -1.75454 2.47617 0.41477 0.22654 -1.82594 2.39585 -0.63134 1.40960 -2.78172 1.40850 -2.83374 -0.74188 -2.81331 -0.77237 1.31949 -0.61857 -2.77142 1.42107 1.42787 -0.72498 -2.81567 -2.75683 1.37351 -0.71719 0.77045 2.91136 -1.27508 -1.27818 0.86274 2.95948 2.90613 -1.23614 0.86060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.000964 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.546675e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 11 12 12 12 15 15 16 16 16 17 17 17 18 18 18 21 21 2 6 15 3 31 4 32 5 33 6 30 7 9 10 15 11 28 12 13 14 29 16 17 18 19 20 21 22 23 21 24 25 26 27 1.4037 1.3997 1.5201 1.3917 1.0945 1.3945 1.0914 1.3921 1.7481 1.3947 1.0911 1.0924 1.2192 1.3627 1.5372 1.3751 1.0204 1.4224 1.1023 1.101 1.0963 1.5607 1.555 1.5207 1.1032 1.0992 1.5214 1.1009 1.0983 1.5204 1.1037 1.0998 1.0998 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 9 9 10 8 8 11 10 11 11 11 13 13 14 1 1 1 8 8 16 15 15 15 18 18 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 18 18 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 6 15 15 3 31 31 4 32 32 5 33 33 6 30 30 5 7 7 10 15 15 11 28 28 12 13 14 29 14 29 29 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 117.7682 119.446 122.6271 121.7455 119.7488 118.5056 118.9235 120.6608 120.4157 120.8801 119.5951 119.5247 119.2181 120.3046 120.4772 121.4611 120.408 118.1295 122.9236 124.3728 112.6376 120.1168 122.352 114.7084 111.0348 111.4864 111.5595 105.9569 109.5941 109.0439 109.0898 111.4984 114.955 109.7016 106.2948 110.0759 103.9937 105.7184 108.9459 112.8415 108.7935 114.7508 105.6745 105.7983 108.9482 111.1992 109.4619 114.0172 107.3414 102.4712 110.4367 112.8782 109.8207 114.1265 107.0982 102.8504 112.9725 110.1623 113.9939 109.6879 107.1485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 6 6 15 15 2 2 15 15 2 2 2 6 6 6 1 1 31 31 2 2 32 32 3 3 33 33 4 4 30 30 9 9 15 15 9 9 9 10 10 10 8 28 10 10 10 1 1 1 8 8 8 17 17 17 1 1 1 8 8 8 16 16 16 15 15 15 19 19 19 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 15 15 15 15 15 15 11 11 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 31 3 31 5 7 5 7 8 16 17 8 16 17 4 32 4 32 5 33 5 33 6 30 6 30 1 7 1 7 11 28 11 28 1 16 17 1 16 17 12 12 13 14 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 17 26 27 17 26 27 17 26 -0.6723 179.2388 -176.2153 3.6958 0.6067 -178.9434 175.998 -3.5521 -43.1084 -164.1663 79.0941 141.5746 20.5167 -96.2229 0.2857 -179.6996 -179.6265 0.3882 0.1876 -179.9243 -179.8271 0.061 -0.2496 179.6602 179.8622 -0.228 -0.1596 179.4004 179.9307 -0.5093 7.0751 167.0376 -170.0858 -10.1232 132.098 -101.9172 10.1114 -50.7894 75.1954 -172.776 77.5871 -83.8334 60.8942 -61.9968 179.4014 -105.6536 137.5738 20.5382 130.4867 13.7141 -103.3216 14.2922 -102.4804 140.484 136.441 18.845 -99.2655 -100.5129 141.8911 23.7806 12.9995 -104.5966 137.2929 -36.1602 80.7769 -159.3695 80.7155 -162.3475 -42.4939 -161.176 -44.239 75.6146 -35.4539 -158.8014 81.4099 81.7973 -41.5502 -161.3389 -157.9677 78.6848 -41.1039 44.143 166.8073 -73.0578 -73.2342 49.4301 169.565 166.5096 -70.8261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.404266 0.000000 2.441653 1.392124 0.000000 2.793763 2.391518 1.389557 0.000000 2.438157 2.784391 2.424972 1.387296 0.000000 1.400389 2.402407 2.789951 2.395342 1.395395 0.000000 2.167470 3.401930 3.882052 3.377374 2.141378 1.092369 0.000000 2.527889 2.943494 4.298432 5.093978 4.901987 3.762335 4.112126 0.000000 3.560519 3.771396 5.133439 6.076195 5.984701 4.856443 5.195787 1.219361 0.000000 2.861561 3.149111 4.290219 5.010496 4.869599 3.894046 4.283789 1.362788 2.269109 0.000000 4.209129 4.289591 5.332989 6.147998 6.127087 5.234380 5.614039 2.373414 2.724729 1.375250 0.000000 5.080002 5.442379 6.564197 7.262732 7.034309 5.993811 6.140069 3.018888 3.174193 2.306325 1.422288 0.000000 5.138205 5.693556 6.745188 7.246961 6.857698 5.822838 5.824556 3.455369 3.883666 2.606807 2.094414 1.102351 0.000000 5.126228 5.593715 6.843625 7.574500 7.277528 6.109849 6.180532 2.807436 2.663574 2.618071 2.094516 1.101003 1.800204 0.000000 1.521128 2.525861 3.820280 4.312650 3.845921 2.563391 2.792702 1.537104 2.442330 2.415736 3.708665 4.272140 4.411787 4.040071 0.000000 2.599419 3.880457 5.031926 5.204914 4.370943 2.981761 2.614918 2.478220 3.310518 3.020085 4.181710 4.285008 4.096720 3.984219 1.561534 0.000000 2.518237 3.236782 4.461389 5.005258 4.603153 3.427474 3.593173 2.532495 2.801888 3.753720 4.904572 5.391961 5.669656 4.912323 1.554943 2.455127 0.000000 3.465203 4.742645 5.841595 5.919614 4.987879 3.650251 3.087498 3.588869 4.116975 4.424126 5.559989 5.575219 5.433485 5.069804 2.457557 1.520951 2.377439 0.000000 3.415661 4.544617 5.774654 6.074505 5.322743 3.958253 3.631354 2.407214 3.032295 2.835382 3.715618 3.498687 3.298346 3.079776 2.186098 1.103289 3.054836 2.147223 0.000000 2.686564 4.024070 4.971970 4.903571 3.914787 2.622636 2.059959 3.123872 4.139926 3.239615 4.402963 4.528717 4.110107 4.459594 2.231013 1.099161 3.351928 2.217931 1.755202 0.000000 3.663993 4.640532 5.849563 6.214420 5.556266 4.267454 4.040148 3.345992 3.471556 4.526287 5.576885 5.694395 5.842608 5.026437 2.453846 2.371836 1.521166 1.520435 2.769193 3.366965 0.000000 2.493428 3.125370 4.107771 4.499735 4.106980 3.125182 3.358554 3.389667 3.778918 4.476569 5.715583 6.328171 6.550565 5.936859 2.176798 3.065681 1.100913 2.788645 3.889540 3.745030 2.154428 0.000000 3.106742 3.406100 4.656165 5.451599 5.299049 4.235410 4.567615 2.564231 2.401297 3.881605 4.844676 5.407214 5.887166 4.872989 2.204801 3.325591 1.098455 3.358706 3.694193 4.264729 2.208895 1.772319 0.000000 3.431814 4.729030 5.632087 5.496600 4.455049 3.255628 2.572659 4.261004 4.911220 5.028261 6.275128 6.435282 6.241214 6.032676 2.874952 2.168909 2.714942 1.103707 3.054764 2.486006 2.160225 2.677452 3.789228 0.000000 4.485422 5.790077 6.888437 6.908191 5.891502 4.570322 3.855150 4.355158 4.789230 5.096912 6.101413 5.869474 5.617644 5.293260 3.429447 2.196418 3.380581 1.099886 2.420514 2.706796 2.210938 3.838806 4.270214 1.772404 0.000000 4.450832 5.353847 6.466574 6.776646 6.117220 4.929630 4.668684 4.369882 4.387487 5.589547 6.640514 6.763215 6.927455 6.048545 3.425018 3.375729 2.198094 2.209394 3.818839 4.283579 1.099892 2.430402 2.715807 2.492756 2.682453 0.000000 4.296230 5.185618 6.493548 6.991548 6.396808 5.063463 4.858894 3.265764 3.088281 4.459259 5.290880 5.210339 5.446337 4.390564 2.871570 2.705282 2.165204 2.158800 2.649023 3.779861 1.103445 3.055282 2.455791 3.068463 2.492564 1.772775 0.000000 2.673709 3.156803 4.115086 4.580280 4.294028 3.383466 3.704226 2.094843 3.182048 1.020372 2.026250 2.775014 2.672028 3.245808 2.570503 2.887208 4.089036 4.386982 2.860055 2.748991 4.803105 4.667514 4.444063 4.851895 5.032020 5.865847 4.889687 0.000000 6.066500 6.287803 7.349182 8.111946 7.980112 7.006164 7.196591 3.968852 3.946037 3.222200 2.020629 1.096327 1.790402 1.789776 5.311330 5.379199 6.380510 6.646346 4.567545 5.609609 6.698802 7.327758 6.289763 7.524562 6.905023 7.747467 6.140631 3.700066 0.000000 3.432644 3.875944 3.406979 2.149288 1.091696 2.174389 2.482794 5.864438 6.973542 5.784045 7.027862 7.853185 7.561722 8.116879 4.735122 5.008062 5.451567 5.497466 5.980104 4.401239 6.238760 4.894055 6.233489 4.821471 6.294984 6.726358 7.129913 5.108196 8.806719 0.000000 2.165969 1.094488 2.144373 3.379548 3.878789 3.399219 4.315829 2.637237 3.173343 2.972168 3.903264 5.120260 5.576340 5.213644 2.718648 4.222336 3.250766 5.090785 4.693090 4.571499 4.712192 3.354227 3.068189 5.262432 6.119970 5.436213 5.073528 3.313209 5.870464 4.970256 0.000000 3.436835 2.173077 1.091658 2.152114 3.407128 3.881483 4.973447 4.954451 5.644339 4.902775 5.765944 7.093627 7.378115 7.416625 4.697985 6.007002 5.239397 6.826540 6.680878 6.000243 6.697486 4.896591 5.246791 6.654678 7.886456 7.283332 7.283509 4.838264 7.771201 4.295414 2.489549 0.000000 4.553750 4.011980 2.721661 1.760000 2.721310 4.016248 4.862681 6.802352 7.758963 6.613823 7.642863 8.813399 8.770407 9.215868 6.072414 6.921630 6.699343 7.588270 7.797002 6.530130 7.907897 6.094130 7.099829 7.061390 8.552120 8.392574 8.722735 6.137235 9.592597 2.849410 4.866001 2.850447 0.000000 C13H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6455834 0.2472182 0.2040668 -101.14102 -19.01353 -18.94125 -14.24585 -10.15420 -10.12026 -10.09946 -10.08032 -10.07776 -10.07396 -10.07386 -10.07106 -10.07081 -10.05812 -10.05116 -10.05035 -10.04860 -9.41053 -7.12361 -7.11282 -7.11236 -1.06217 -0.98374 -0.85107 -0.83056 -0.80444 -0.78629 -0.71703 -0.71408 -0.66842 -0.66393 -0.63726 -0.58231 -0.56320 -0.56016 -0.53029 -0.52471 -0.49304 -0.48238 -0.45915 -0.43669 -0.43475 -0.43179 -0.41883 -0.40587 -0.39742 -0.39140 -0.38332 -0.38044 -0.36753 -0.35562 -0.35364 -0.33140 -0.32664 -0.31881 -0.31124 -0.30533 -0.30376 -0.29667 -0.29269 -0.28317 -0.28156 -0.25127 -0.24674 -0.23244 -0.22796 -0.21159 -0.04359 -0.03904 -0.00195 0.01581 0.06326 0.07335 0.07744 0.08707 0.09991 0.10244 0.10616 0.11794 0.12882 0.13205 0.13945 0.14069 0.14396 0.15287 0.15781 0.15829 0.17014 0.17960 0.18041 0.19160 0.19775 0.20990 0.23357 0.24122 0.25195 0.26909 0.27931 0.29948 0.30526 0.31940 0.32605 0.35021 0.36167 0.39008 0.39647 0.40017 0.42881 0.44162 0.44563 0.45179 0.45373 0.45864 0.46354 0.46885 0.48035 0.48822 0.49850 0.50949 0.52114 0.53065 0.53779 0.55078 0.55977 0.57472 0.58378 0.58514 0.59149 0.59569 0.60774 0.60869 0.61296 0.61715 0.62571 0.62746 0.63701 0.64336 0.64941 0.65040 0.65316 0.65827 0.66570 0.67377 0.67842 0.68502 0.68818 0.70099 0.70584 0.71281 0.71349 0.72199 0.72927 0.73837 0.74130 0.76225 0.76551 0.77362 0.77800 0.78944 0.80003 0.80606 0.82434 0.83396 0.85086 0.86832 0.88158 0.88891 0.91186 0.93113 0.93494 0.93946 0.94951 0.99640 1.03070 1.05105 1.06099 1.06713 1.07241 1.10112 1.10693 1.13633 1.15163 1.16484 1.18047 1.19609 1.20485 1.20959 1.21468 1.23420 1.24993 1.26175 1.27251 1.28495 1.29703 1.30897 1.31790 1.33352 1.35031 1.37929 1.40483 1.43397 1.45443 1.46161 1.49143 1.50473 1.51826 1.54353 1.55785 1.59422 1.61488 1.64422 1.65042 1.67038 1.68010 1.68825 1.70647 1.71394 1.71741 1.72815 1.73290 1.74575 1.75397 1.76494 1.77579 1.77809 1.78541 1.79259 1.80860 1.81444 1.82148 1.82754 1.83963 1.84854 1.85468 1.87519 1.87811 1.88724 1.89272 1.90507 1.90862 1.93065 1.95633 1.95826 1.96456 1.97838 1.99640 2.00408 2.00767 2.02696 2.03994 2.05075 2.07353 2.08735 2.10567 2.12699 2.13489 2.14777 2.18122 2.19884 2.20844 2.23852 2.24949 2.25223 2.28916 2.29977 2.31562 2.33804 2.35184 2.36196 2.36387 2.37533 2.39538 2.41052 2.41342 2.42804 2.47702 2.48321 2.51071 2.52331 2.52896 2.57086 2.61554 2.63186 2.65333 2.65422 2.66132 2.67598 2.69338 2.70949 2.72280 2.72848 2.73825 2.76472 2.76886 2.79850 2.82424 2.84015 2.86662 2.88143 2.89541 2.90754 2.92153 2.93767 2.94005 2.96575 2.98952 2.99977 3.01963 3.02810 3.06137 3.07694 3.08414 3.09918 3.14396 3.20017 3.23687 3.28625 3.35076 3.53961 3.56649 3.64703 3.76058 1-A. -1.4055 1.6256 -4.6510 5.1235 -118.2601 -105.9855 -104.2647 1.4017 11.7175 1.7128 -8.7566 3.5179 5.2387 1.4017 11.7175 1.7128 -79.2603 -7.3783 -9.8252 -11.9202 -13.7689 -38.6237 8.8060 -8.7441 -10.0860 -23.1705 -4755.3336 -1705.5913 -586.0150 143.2413 99.8788 47.3806 23.6208 16.9708 -2.9885 -983.8262 -866.7335 -362.5688 22.4649 31.7223 13.1515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.403732 0.000000 2.441956 1.391729 0.000000 2.804877 2.399764 1.394515 0.000000 2.437695 2.782187 2.423887 1.392074 0.000000 1.399736 2.400116 2.788696 2.403877 1.394727 0.000000 2.168083 3.400761 3.880802 3.383712 2.139005 1.092426 0.000000 2.527170 2.946148 4.300139 5.104166 4.899334 3.759315 4.109988 0.000000 3.558692 3.771296 5.132555 6.084684 5.981753 4.853723 5.195271 1.219160 0.000000 2.862053 3.156877 4.296780 5.021826 4.865796 3.888750 4.276290 1.362695 2.269192 0.000000 4.209651 4.298465 5.341524 6.159805 6.123439 5.228906 5.605523 2.372381 2.723776 1.375077 0.000000 5.079430 5.449026 6.572201 7.276333 7.032507 5.989332 6.132508 3.013458 3.165922 2.306115 1.422406 0.000000 5.140427 5.704131 6.758372 7.265448 6.859683 5.820849 5.817326 3.450438 3.875555 2.607636 2.094512 1.102325 0.000000 5.121589 5.593378 6.844260 7.583347 7.272851 6.103599 6.173887 2.798921 2.650624 2.616609 2.094385 1.101016 1.800383 0.000000 1.520139 2.525731 3.820079 4.322828 3.844439 2.562140 2.793654 1.537214 2.442443 2.415058 3.707420 4.267314 4.407132 4.032458 0.000000 2.597822 3.879969 5.031111 5.213285 4.367325 2.978546 2.612524 2.478957 3.312571 3.018479 4.179464 4.281050 4.090669 3.981402 1.560732 0.000000 2.514498 3.230720 4.455406 5.011108 4.600680 3.426638 3.597589 2.534201 2.804595 3.754501 4.905145 5.386506 5.663303 4.902982 1.555015 2.455140 0.000000 3.458935 4.736096 5.833445 5.920051 4.978045 3.642610 3.082941 3.592160 4.124032 4.424085 5.560437 5.573354 5.427806 5.069804 2.456481 1.520682 2.378080 0.000000 3.415596 4.546873 5.777061 6.085979 5.321321 3.956468 3.629274 2.407902 3.032950 2.836645 3.715832 3.496335 3.292949 3.078969 2.184265 1.103208 3.051671 2.147199 0.000000 2.687243 4.025215 4.973378 4.913725 3.913606 2.621771 2.058178 3.121219 4.138490 3.232693 4.394669 4.521197 4.101417 4.454861 2.230663 1.099150 3.353618 2.218150 1.755112 0.000000 3.658748 4.634567 5.842167 6.216737 5.549005 4.262359 4.039382 3.351616 3.481424 4.529573 5.580988 5.692725 5.836884 5.023762 2.453737 2.371248 1.521377 1.520444 2.766568 3.367186 0.000000 2.488419 3.113046 4.095539 4.501291 4.104910 3.126594 3.368398 3.389531 3.778857 4.475685 5.714325 6.322783 6.545881 5.927669 2.177564 3.068555 1.100889 2.791468 3.889249 3.751018 2.154672 0.000000 3.105367 3.403486 4.654077 5.461126 5.299834 4.236627 4.572752 2.564566 2.401277 3.882506 4.845064 5.398738 5.878077 4.858288 2.204465 3.323889 1.098347 3.358775 3.688041 4.264452 2.209341 1.771761 0.000000 3.422167 4.717329 5.618079 5.490555 4.440864 3.244932 2.567112 4.261668 4.915838 5.024754 6.272163 6.431567 6.234914 6.030923 2.872668 2.168544 2.715893 1.103659 3.054994 2.487129 2.160508 2.681317 3.790294 0.000000 4.479695 5.784606 6.880918 6.908136 5.880560 4.561901 3.848167 4.359733 4.798406 5.098140 6.103502 5.869845 5.612503 5.297575 3.428630 2.196038 3.381092 1.099843 2.421534 2.705781 2.210990 3.841338 4.270049 1.772425 0.000000 4.443315 5.344041 6.454441 6.773924 6.106891 4.922695 4.667389 4.375099 4.397831 5.592391 6.644832 6.761963 6.921874 6.046511 3.424208 3.375087 2.197795 2.209377 3.816630 4.283992 1.099824 2.428998 2.716989 2.493014 2.682851 0.000000 4.294236 5.184853 6.491424 6.998429 6.392182 5.060150 4.857902 3.275137 3.103006 4.466957 5.299785 5.211510 5.441636 4.390665 2.873099 2.704797 2.165507 2.158647 2.645916 3.779214 1.103438 3.055117 2.455599 3.068510 2.492168 1.772805 0.000000 2.677169 3.169962 4.128162 4.596318 4.292624 3.378819 3.693799 2.094387 3.181483 1.020442 2.026129 2.775549 2.673752 3.245021 2.569080 2.881352 4.088381 4.381209 2.857435 2.737455 4.801506 4.666757 4.444570 4.843156 5.026157 5.863588 4.891511 0.000000 6.066153 6.295231 7.358344 8.125905 7.978548 7.001687 7.188708 3.963699 3.937746 3.221864 2.020516 1.096293 1.790422 1.789865 5.306750 5.375267 6.375361 6.644800 4.565080 5.601738 6.697761 7.322283 6.281600 7.521051 6.905798 7.747031 6.142599 3.700872 0.000000 3.424984 3.873267 3.411953 2.158977 1.091087 2.163193 2.463285 5.852728 6.962453 5.770877 7.015276 7.840541 7.551199 8.101317 4.723186 4.989192 5.440330 5.471471 5.963477 4.383525 6.218536 4.886094 6.227495 4.791356 6.265721 6.703648 7.111504 5.095591 8.795068 0.000000 2.166329 1.094468 2.142114 3.385703 3.876538 3.397789 4.316251 2.644431 3.176307 2.986758 3.919470 5.132016 5.591601 5.216909 2.720845 4.225099 3.245190 5.088100 4.698723 4.575085 4.709239 3.340322 3.064663 5.254377 6.119063 5.429096 5.076645 3.332172 5.883082 4.967595 0.000000 3.430264 2.162660 1.091361 2.162578 3.412580 3.880056 4.972127 4.943576 5.628158 4.900260 5.765752 7.092767 7.385029 7.405735 4.687614 5.998779 5.221244 6.811110 6.674673 5.996926 6.679521 4.873084 5.229842 6.635455 7.872120 7.260587 7.269744 4.846171 7.771746 4.312409 2.470719 0.000000 4.552957 4.010974 2.721823 1.748088 2.718842 4.013600 4.857840 6.801991 7.757128 6.616178 7.647470 8.819901 8.782529 9.216129 6.070679 6.917839 6.693255 7.575549 7.796973 6.528831 7.897218 6.083968 7.098584 7.042241 8.538535 8.376417 8.716836 6.144837 9.600685 2.863265 4.863897 2.869359 0.000000 C13H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6461940 0.2471615 0.2041652 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 33 MxSgA2= 33. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 33 MxSgA2= 33. 1 -5.52967163e-01 6.39553401e-01 -1.82984580e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 6 1 6 8 7 8 6 1 1 6 6 6 6 1 1 6 1 1 1 1 1 1 1 1 1 1 1 17 0.000162943 0.000277432 0.000363682 -0.000084703 -0.000237017 0.000352661 -0.001788491 -0.000724774 0.001555049 0.008794595 -0.002524703 -0.000182242 -0.001218074 0.001475849 -0.001494636 -0.000014780 0.000275693 -0.000337412 0.000104277 0.000055417 -0.000119146 -0.000343183 -0.000411751 0.000184200 0.000179211 0.000058714 -0.000213551 0.000003595 -0.000018814 -0.000025196 0.000119383 0.000116088 0.000044743 -0.000025577 0.000052883 -0.000027551 -0.000003710 -0.000016667 0.000019797 0.000003059 0.000015734 0.000015442 -0.000220268 -0.000082080 -0.000418722 0.000142834 0.000137895 0.000010511 0.000380780 -0.000083956 0.000084098 0.000029737 0.000003397 0.000010052 0.000105624 -0.000074871 0.000100520 -0.000048243 -0.000015279 0.000005997 -0.000047575 -0.000013694 -0.000117094 0.000001049 0.000027968 0.000074512 0.000101091 -0.000020325 -0.000071474 -0.000030009 -0.000028121 -0.000006953 0.000010463 -0.000044760 0.000007724 0.000040577 -0.000060456 0.000012479 0.000009621 -0.000002907 0.000006270 -0.000006671 0.000025066 -0.000050451 0.000033828 0.000002697 0.000020019 -0.001541362 0.000629863 -0.000244495 0.000150190 -0.000058662 0.000043270 -0.001517080 0.000133368 0.000458984 -0.003483131 0.001130774 -0.000061085 0.008794595 0.001083333 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) Closed 1 1 1 -1169.64356706621 -1169.64356950587 -0.000002439661 -1169.64356949751 0.000000008366 -1169.64356952221 -0.000000024702 -1169.64356952660 -0.000000004396 -1169.64356952699 -0.000000000386 -1169.64356952701 -0.000000000020 -1169.64356952699 0.000000000023 -1169.64356953 8 1.162045933910e+03 -5.413060800420e+03 1.746189387487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1878811182 LenY= 1878695820 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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-10.073906 -10.073637 -10.070420 -10.070082 -10.058017 -10.051098 -10.050339 -10.048607 -9.411952 -7.125028 -7.114240 -7.113741 -1.062285 -0.983870 -0.851833 -0.831041 -0.804894 -0.786673 -0.716646 -0.713513 -0.668385 -0.663723 -0.637237 -0.581212 -0.563275 -0.560323 -0.530313 -0.524787 -0.492944 -0.482215 -0.459228 -0.437358 -0.434856 -0.431950 -0.418625 -0.405610 -0.397559 -0.390526 -0.383424 -0.380328 -0.367625 -0.355596 -0.354277 -0.331559 -0.326649 -0.319131 -0.311374 -0.305408 -0.303827 -0.296586 -0.292932 -0.283201 -0.281907 -0.251347 -0.246341 -0.232358 -0.227739 -0.211228 -0.043032 -0.039356 -0.001772 0.019277 0.063376 0.073293 0.077580 0.087187 0.099820 0.102412 0.106042 0.117969 0.128825 0.132270 0.139629 0.140778 0.144115 0.153098 0.157791 0.158303 0.170538 0.179716 0.180669 0.191673 0.198258 0.210015 0.233552 0.241184 0.252215 0.268497 0.277774 0.299717 0.305185 0.319503 0.326232 0.349762 0.360697 0.390378 0.398468 0.399781 0.428338 0.441584 0.444594 0.450938 0.454592 0.458619 0.464020 0.468692 0.480849 0.488397 0.498901 0.509914 0.520488 0.530991 0.538224 0.551454 0.560152 0.574902 0.583963 0.585423 0.591392 0.595424 0.608170 0.608703 0.613489 0.617237 0.625648 0.627513 0.637281 0.643330 0.649292 0.650285 0.652497 0.657878 0.665898 0.673324 0.678476 0.684924 0.687947 0.701260 0.705753 0.712723 0.713182 0.721929 0.729316 0.737730 0.741264 0.761158 0.764720 0.772380 0.778314 0.790600 0.800933 0.806901 0.826636 0.833318 0.850842 0.867273 0.881422 0.889195 0.912115 0.931059 0.935604 0.940068 0.949454 0.996622 1.030827 1.050674 1.060223 1.067215 1.072810 1.101394 1.107910 1.135730 1.152633 1.166705 1.181501 1.196975 1.205154 1.210264 1.216657 1.234627 1.249787 1.261328 1.273513 1.285055 1.297096 1.309398 1.318173 1.333321 1.351334 1.379239 1.404800 1.435047 1.454973 1.462086 1.491091 1.505073 1.518885 1.543135 1.558013 1.594127 1.614317 1.644600 1.650501 1.672499 1.680875 1.689313 1.706860 1.713500 1.717270 1.728240 1.734271 1.746017 1.755012 1.767318 1.775602 1.778815 1.784946 1.792684 1.809822 1.814633 1.821754 1.827545 1.839484 1.849094 1.854944 1.872934 1.876300 1.886602 1.892578 1.905390 1.908114 1.930467 1.956427 1.958201 1.965183 1.979429 1.996822 2.005531 2.009083 2.027295 2.039698 2.052117 2.073724 2.087950 2.104754 2.126399 2.136235 2.147051 2.180590 2.198902 2.208766 2.240268 2.249350 2.253298 2.287900 2.298354 2.316450 2.338262 2.351795 2.361725 2.362564 2.375658 2.393471 2.410177 2.413634 2.427906 2.476199 2.482762 2.510194 2.523612 2.527698 2.570786 2.614350 2.631814 2.651868 2.654066 2.661159 2.676769 2.693680 2.709400 2.722683 2.731133 2.738811 2.764425 2.768632 2.798754 2.824465 2.838894 2.866403 2.884572 2.899885 2.906018 2.919806 2.938348 2.940365 2.964437 2.988838 2.999815 3.018583 3.027976 3.060636 3.076839 3.083652 3.099226 3.143703 3.200266 3.236599 3.285877 3.350528 3.538065 3.566267 3.647158 3.760591 136.927764 28.777737 28.768541 21.778236 15.755455 15.771043 15.758576 15.750554 15.758518 15.762138 15.762058 15.757882 15.758628 15.753254 15.753773 15.756244 15.755573 21.792454 20.564172 20.579154 20.578077 2.667371 2.927419 2.050475 2.151313 2.099963 1.859252 1.846093 1.769902 1.644061 1.781870 1.783600 1.544717 1.698144 1.798994 1.404355 1.419218 1.503245 1.450266 1.312517 1.671449 1.318167 1.570296 1.178247 1.547291 1.346449 1.186969 1.793253 1.187635 1.199378 1.422709 1.680232 1.438820 1.632131 1.556817 1.425330 1.431844 1.308740 1.458062 1.524425 1.206831 2.224964 2.215860 1.206712 2.016158 1.996009 1.945584 1.365442 1.541641 2.145256 2.273243 1.338191 1.239511 1.883648 1.036819 1.239059 1.386548 1.142782 1.122459 1.195019 1.051193 1.059410 0.978099 1.036631 1.234145 1.151731 1.237029 1.231066 1.337411 1.329964 2.036734 1.201378 1.565994 1.637529 1.648123 1.600653 1.523743 1.734491 1.682540 1.781067 1.608900 1.827476 1.843507 1.553160 2.073877 1.542459 1.637521 1.677688 1.595381 1.863752 1.915794 1.818420 1.609896 1.839503 1.619517 1.885270 2.065927 1.877473 2.282680 2.154999 1.993485 2.206448 2.861552 2.627089 2.349787 2.223187 2.476254 2.474549 2.499531 2.689261 2.400664 2.462805 2.480923 2.265176 2.432935 2.268031 2.535140 2.270693 2.311678 2.392032 2.236734 2.217792 2.208840 2.408830 2.368420 2.328409 2.520042 2.167375 2.300011 2.520250 2.287276 2.401688 2.372615 2.208628 2.659644 2.351008 2.485640 2.225327 2.716509 2.580769 2.706990 2.838652 2.584606 2.802343 2.826148 2.821346 2.699590 2.638713 2.767005 2.166531 2.492660 3.702360 2.622240 2.719569 2.970921 2.937532 3.046755 2.496589 2.528042 2.741998 2.711752 2.766353 2.613602 2.670591 2.253833 2.583555 2.893018 2.587119 2.510065 2.459195 2.673097 2.414923 2.689734 2.392620 2.721042 2.567076 2.660900 3.118220 2.840899 3.087128 2.746719 2.759313 2.718004 2.621449 2.514583 2.636518 2.811817 2.851013 2.885131 3.052434 2.893531 2.721131 2.929955 2.802658 2.721716 2.972076 2.988351 2.811666 2.964529 2.870760 2.830240 3.041849 3.037357 3.001048 2.900390 3.076625 2.948076 2.836022 2.868097 3.014922 3.031171 2.969938 3.220259 3.001142 3.129992 3.068556 2.990892 3.038760 3.077347 3.187853 3.040689 3.279196 3.114560 3.174325 3.244402 3.103451 3.255184 3.216896 3.298053 3.356099 3.355299 3.437219 3.298181 3.581127 3.428424 3.414847 3.371596 3.607273 3.604802 3.547976 3.487343 3.617875 3.500038 3.667166 3.671366 3.660354 3.660059 3.659385 3.518704 3.485892 3.554550 3.790722 3.604072 3.908749 3.586555 3.941695 3.631840 3.825797 3.718653 3.966454 4.176470 4.234145 4.249964 4.031262 4.061063 4.118393 4.389205 4.674708 4.366608 4.271643 4.467782 4.371748 4.521304 4.472583 4.461087 4.550320 4.557217 4.536572 4.663718 4.704684 4.592939 4.610282 4.593327 4.605035 4.607660 4.631304 4.582997 4.715281 4.685635 4.795643 4.756127 4.795451 4.736542 4.909404 4.901812 5.033494 5.067275 5.253515 5.326916 5.388934 5.801823 5.848432 1.162045933910D+03 PT22367.900S 2023-10-18T23:13:59.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H C O N O C H H C C C C H H C H H H H H H H H H H H Cl 0.050395 -0.071947 -0.025383 0.060320 -0.021302 -0.085158 0.061535 0.279057 -0.333316 -0.042311 -0.362681 0.098075 0.059049 0.061530 -0.403378 0.040493 0.102013 -0.063564 0.050491 0.055612 -0.084950 0.044264 0.043384 0.045795 0.057378 0.056704 0.042484 0.199679 0.078831 0.061047 0.060977 0.062969 -0.178092 -0.00000 -101.14229 -19.01348 -18.94137 -14.24588 -10.15419 -10.12065 -10.09939 -10.08004 -10.07722 -10.07391 -10.07364 -10.07042 -10.07008 -10.05802 -10.05110 -10.05034 -10.04861 -9.41195 -7.12503 -7.11424 -7.11374 -1.06229 -0.98387 -0.85183 -0.83104 -0.80489 -0.78667 -0.71665 -0.71351 -0.66838 -0.66372 -0.63724 -0.58121 -0.56328 -0.56032 -0.53031 -0.52479 -0.49294 -0.48221 -0.45923 -0.43736 -0.43486 -0.43195 -0.41862 -0.40561 -0.39756 -0.39053 -0.38342 -0.38033 -0.36762 -0.35560 -0.35428 -0.33156 -0.32665 -0.31913 -0.31137 -0.30541 -0.30383 -0.29659 -0.29293 -0.28320 -0.28191 -0.25135 -0.24634 -0.23236 -0.22774 -0.21123 -0.04303 -0.03936 -0.00177 0.01928 0.06338 0.07329 0.07758 0.08719 0.09982 0.10241 0.10604 0.11797 0.12883 0.13227 0.13963 0.14078 0.14411 0.15310 0.15779 0.15830 0.17054 0.17972 0.18067 0.19167 0.19826 0.21001 0.23355 0.24118 0.25222 0.26850 0.27777 0.29972 0.30519 0.31950 0.32623 0.34976 0.36070 0.39038 0.39847 0.39978 0.42834 0.44158 0.44459 0.45094 0.45459 0.45862 0.46402 0.46869 0.48085 0.48840 0.49890 0.50991 0.52049 0.53099 0.53822 0.55145 0.56015 0.57490 0.58396 0.58542 0.59139 0.59542 0.60817 0.60870 0.61349 0.61724 0.62565 0.62751 0.63728 0.64333 0.64929 0.65029 0.65250 0.65788 0.66590 0.67332 0.67848 0.68492 0.68795 0.70126 0.70575 0.71272 0.71318 0.72193 0.72932 0.73773 0.74126 0.76116 0.76472 0.77238 0.77831 0.79060 0.80093 0.80690 0.82664 0.83332 0.85084 0.86727 0.88142 0.88919 0.91212 0.93106 0.93560 0.94007 0.94945 0.99662 1.03083 1.05067 1.06022 1.06722 1.07281 1.10139 1.10791 1.13573 1.15263 1.16671 1.18150 1.19698 1.20515 1.21026 1.21666 1.23463 1.24979 1.26133 1.27351 1.28505 1.29710 1.30940 1.31817 1.33332 1.35133 1.37924 1.40480 1.43505 1.45497 1.46209 1.49109 1.50507 1.51888 1.54313 1.55801 1.59413 1.61432 1.64460 1.65050 1.67250 1.68088 1.68931 1.70686 1.71350 1.71727 1.72824 1.73427 1.74602 1.75501 1.76732 1.77560 1.77881 1.78495 1.79268 1.80982 1.81463 1.82175 1.82755 1.83948 1.84909 1.85494 1.87293 1.87630 1.88660 1.89258 1.90539 1.90811 1.93047 1.95643 1.95820 1.96518 1.97943 1.99682 2.00553 2.00908 2.02729 2.03970 2.05212 2.07372 2.08795 2.10475 2.12640 2.13623 2.14705 2.18059 2.19890 2.20877 2.24027 2.24935 2.25330 2.28790 2.29835 2.31645 2.33826 2.35180 2.36172 2.36256 2.37566 2.39347 2.41018 2.41363 2.42791 2.47620 2.48276 2.51019 2.52361 2.52770 2.57079 2.61435 2.63181 2.65187 2.65407 2.66116 2.67677 2.69368 2.70940 2.72268 2.73113 2.73881 2.76442 2.76863 2.79875 2.82447 2.83889 2.86640 2.88457 2.89988 2.90602 2.91981 2.93835 2.94037 2.96444 2.98884 2.99981 3.01858 3.02798 3.06064 3.07684 3.08365 3.09923 3.14370 3.20027 3.23660 3.28588 3.35053 3.53806 3.56627 3.64716 3.76059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H C O N O C H H C C C C H H C H H H H H H H H H H H Cl 0.052053 -0.073547 -0.026607 0.060745 -0.021322 -0.086617 0.060746 0.279257 -0.332932 -0.042084 -0.362888 0.097832 0.059047 0.061659 -0.404244 0.040875 0.101707 -0.063127 0.050161 0.055694 -0.085033 0.044506 0.043335 0.045809 0.057400 0.056591 0.042491 0.199746 0.078779 0.059979 0.060138 0.062273 -0.172424 -0.00000 -5.34383140e-01 6.43591506e-01 -1.82621211e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3583 1.6358 -4.6418 5.1056 -117.7389 -106.1345 -104.2114 1.3038 11.7131 1.6764 -8.3773 3.2271 5.1502 1.3038 11.7131 1.6764 -77.1094 -7.0226 -9.9057 -11.6764 -14.0903 -38.5828 8.8645 -8.7093 -9.8641 -22.9523 -4736.1251 -1704.0394 -586.8291 141.9198 100.0107 46.2797 23.0037 17.0902 -3.2092 -983.9975 -866.8075 -362.4125 22.7475 31.3123 13.0294 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1169.6435695 3.195E-9 1.72E-5 -5.9813161,2.2153194,3.7659967,1.5443764,8.8168051,0.6160092 C01 [X(C13H16Cl1N1O2)] -0.4944126 0.6853746 -1.8222634 0.000030134 -0.000000057 -0.000034697 0.000025786 0.000010916 0.000010892 -0.000025336 -0.000016569 0.000032252 0.000008642 0.000013221 -0.000021899 -0.000009183 0.000036490 -0.000039251 0.000009098 0.000003889 0.000003047 0.000007646 0.000002063 0.000010523 -0.000033351 0.000053138 -0.000050149 0.000024647 0.000000500 0.000020602 0.000040390 -0.000051927 0.000030679 -0.000017121 -0.000002250 -0.000016979 -0.000026840 -0.000016800 0.000005696 0.000006653 -0.000005487 0.000003259 0.000009044 -0.000024048 -0.000001321 -0.000006853 0.000001109 0.000010106 -0.000014219 -0.000009324 -0.000001179 0.000001763 0.000000410 -0.000003584 -0.000009809 -0.000000206 0.000012188 -0.000006038 0.000003324 0.000011992 -0.000028504 -0.000000473 0.000011947 -0.000004200 -0.000000167 0.000006183 -0.000004190 -0.000006000 0.000008382 -0.000005012 -0.000007127 0.000003128 -0.000006439 0.000001586 0.000006735 -0.000007644 -0.000001582 0.000012523 -0.000004905 -0.000001395 0.000009592 -0.000002027 -0.000005604 0.000012060 -0.000010596 0.000007374 -0.000007384 0.000001034 -0.000005340 0.000002147 -0.000002718 0.000003780 -0.000002713 0.000015282 0.000008912 -0.000008556 0.000014566 0.000006490 -0.000020076 0.000030300 0.000001154 -0.000016146 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NODE03 ERICK_004 1ac EM64L-G16RevC.01 93 C1[X(C13H16ClNO2)] RM06L def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RM06L/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1ac Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 12 12 12 1 12 16 14 16 12 1 1 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 14.0030740 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 1 0 0 2 0 0 1 1 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 3 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 4.5500000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 14.2400000 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l101.exe) Structure from the checkpoint file: "m_Cl_1ac.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 8 8 8 10 10 11 12 12 12 15 15 16 16 16 17 17 17 18 18 18 21 21 2 6 15 3 31 4 32 5 33 6 30 7 9 10 15 11 28 12 13 14 29 16 17 18 19 20 21 22 23 21 24 25 26 27 1.4037 1.3997 1.5201 1.3917 1.0945 1.3945 1.0914 1.3921 1.7481 1.3947 1.0911 1.0924 1.2192 1.3627 1.5372 1.3751 1.0204 1.4224 1.1023 1.101 1.0963 1.5607 1.555 1.5207 1.1032 1.0992 1.5214 1.1009 1.0983 1.5204 1.1037 1.0998 1.0998 1.1034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 9 9 10 8 8 11 10 11 11 11 13 13 14 1 1 1 8 8 16 15 15 15 18 18 19 15 15 15 21 21 22 16 16 16 21 21 24 17 17 17 18 18 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 6 15 15 3 31 31 4 32 32 5 33 33 6 30 30 5 7 7 10 15 15 11 28 28 12 13 14 29 14 29 29 8 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 21 24 25 24 25 25 18 26 27 26 27 27 117.7682 119.446 122.6271 121.7455 119.7488 118.5056 118.9235 120.6608 120.4157 120.8801 119.5951 119.5247 119.2181 120.3046 120.4772 121.4611 120.408 118.1295 122.9236 124.3728 112.6376 120.1168 122.352 114.7084 111.0348 111.4864 111.5595 105.9569 109.5941 109.0439 109.0898 111.4984 114.955 109.7016 106.2948 110.0759 103.9937 105.7184 108.9459 112.8415 108.7935 114.7508 105.6745 105.7983 108.9482 111.1992 109.4619 114.0172 107.3414 102.4712 110.4367 112.8782 109.8207 114.1265 107.0982 102.8504 112.9725 110.1623 113.9939 109.6879 107.1485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 6 6 15 15 2 2 15 15 2 2 2 6 6 6 1 1 31 31 2 2 32 32 3 3 33 33 4 4 30 30 9 9 15 15 9 9 9 10 10 10 8 28 10 10 10 1 1 1 8 8 8 17 17 17 1 1 1 8 8 8 16 16 16 15 15 15 19 19 19 20 20 20 15 15 15 22 22 22 23 23 23 16 16 16 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 6 6 6 6 15 15 15 15 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 15 15 15 15 15 15 11 11 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 3 31 3 31 5 7 5 7 8 16 17 8 16 17 4 32 4 32 5 33 5 33 6 30 6 30 1 7 1 7 11 28 11 28 1 16 17 1 16 17 12 12 13 14 29 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 21 24 25 21 24 25 21 24 25 18 26 27 18 26 27 18 26 27 17 26 27 17 26 27 17 26 27 -0.6723 179.2388 -176.2153 3.6958 0.6067 -178.9434 175.998 -3.5521 -43.1084 -164.1663 79.0941 141.5746 20.5167 -96.2229 0.2857 -179.6996 -179.6265 0.3882 0.1876 -179.9243 -179.8271 0.061 -0.2496 179.6602 179.8622 -0.228 -0.1596 179.4004 179.9307 -0.5093 7.0751 167.0376 -170.0858 -10.1232 132.098 -101.9172 10.1114 -50.7894 75.1954 -172.776 77.5871 -83.8334 60.8942 -61.9968 179.4014 -105.6536 137.5738 20.5382 130.4867 13.7141 -103.3216 14.2922 -102.4804 140.484 136.441 18.845 -99.2655 -100.5129 141.8911 23.7806 12.9995 -104.5966 137.2929 -36.1602 80.7769 -159.3695 80.7155 -162.3475 -42.4939 -161.176 -44.239 75.6146 -35.4539 -158.8014 81.4099 81.7973 -41.5502 -161.3389 -157.9677 78.6848 -41.1039 44.143 166.8073 -73.0578 -73.2342 49.4301 169.565 166.5096 -70.8261 49.3088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. 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. 0.00072 0.00225 0.00323 0.00358 0.00477 0.00574 0.00977 0.01418 0.01583 0.01726 0.01750 0.01794 0.02137 0.02217 0.02291 0.02604 0.02664 0.02828 0.03011 0.03402 0.03679 0.03806 0.03827 0.04099 0.04446 0.04584 0.04873 0.05600 0.05781 0.05908 0.06111 0.06269 0.06682 0.07212 0.07906 0.08000 0.08960 0.09099 0.09126 0.10771 0.10965 0.11498 0.11820 0.12204 0.12970 0.13521 0.15903 0.16650 0.17662 0.17863 0.18886 0.19074 0.19906 0.20211 0.21363 0.22002 0.22941 0.23667 0.24078 0.25383 0.26217 0.27307 0.27710 0.29197 0.30069 0.31176 0.32097 0.32734 0.33125 0.33144 0.33253 0.33620 0.33699 0.34022 0.34096 0.34322 0.34600 0.34951 0.35133 0.35426 0.35723 0.36158 0.36316 0.36672 0.42781 0.43726 0.44060 0.44793 0.45680 0.48198 0.48339 0.51922 0.85436 Angle between quadratic step and forces= 81.63 degrees. 1 2 3 0.00423623 0.00000792 0.00000000 0.00000499 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.65267 2.64512 2.87265 2.62999 2.06824 2.63525 2.06237 2.63064 3.30341 2.63565 2.06186 2.06439 2.30388 2.57512 2.90491 2.59852 1.92836 2.68796 2.08309 2.08062 2.07169 2.94936 2.93855 2.87367 2.08476 2.07709 2.87499 2.08038 2.07557 2.87322 2.08561 2.07840 2.07837 2.08520 2.05544 2.08473 2.14025 2.12486 2.09001 2.06831 2.07561 2.10593 2.10165 2.10976 2.08733 2.08610 2.08075 2.09971 2.10272 2.11990 2.10152 2.06175 2.14542 2.17071 1.96590 2.09643 2.13544 2.00204 1.93792 1.94581 1.94708 1.84930 1.91278 1.90318 1.90398 1.94601 2.00634 1.91465 1.85519 1.92119 1.81503 1.84513 1.90147 1.96946 1.89880 2.00278 1.84437 1.84653 1.90151 1.94079 1.91047 1.98998 1.87346 1.78846 1.92748 1.97010 1.91673 1.99188 1.86922 1.79508 1.97174 1.92269 1.98957 1.91442 1.87009 -0.01173 3.12831 -3.07554 0.06450 0.01059 -3.12315 3.07174 -0.06200 -0.75238 -2.86524 1.38045 2.47094 0.35808 -1.67941 0.00499 -3.13635 -3.13507 0.00678 0.00327 -3.14027 -3.13857 0.00107 -0.00436 3.13566 3.13919 -0.00398 -0.00279 3.13113 3.14038 -0.00889 0.12348 2.91536 -2.96856 -0.17668 2.30554 -1.77879 0.17648 -0.88644 1.31241 -3.01551 1.35415 -1.46317 1.06280 -1.08205 3.13114 -1.84400 2.40112 0.35846 2.27742 0.23936 -1.80330 0.24945 -1.78862 2.45191 2.38134 0.32891 -1.73251 -1.75428 2.47647 0.41505 0.22688 -1.82555 2.39621 -0.63111 1.40982 -2.78152 1.40875 -2.83350 -0.74166 -2.81305 -0.77212 1.31972 -0.61879 -2.77161 1.42087 1.42763 -0.72519 -2.81590 -2.75706 1.37331 -0.71740 0.77044 2.91134 -1.27510 -1.27818 0.86272 2.95947 2.90614 -1.23615 0.86060 0.00002 0.00002 0.00008 -0.00000 -0.00001 0.00003 -0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00005 0.00002 0.00005 -0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00005 0.00006 0.00004 -0.00002 -0.00002 0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00006 0.00020 -0.00010 -0.00002 0.00015 -0.00001 -0.00001 0.00012 0.00009 -0.00001 -0.00006 -0.00004 0.00022 0.00002 0.00013 0.00005 -0.00000 0.00001 -0.00004 -0.00000 -0.00026 0.00024 -0.00009 0.00002 -0.00005 0.00012 -0.00004 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00004 -0.00061 0.00066 0.00008 -0.00012 0.00004 -0.00006 0.00014 -0.00007 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00006 0.00002 0.00008 -0.00010 0.00002 -0.00026 0.00026 -0.00014 -0.00064 -0.00022 0.00023 -0.00007 0.00009 0.00003 -0.00000 -0.00002 -0.00003 0.00030 0.00014 -0.00009 -0.00041 0.00004 -0.00001 -0.00026 -0.00013 0.00022 -0.00024 0.00035 0.00003 0.00024 0.00015 -0.00012 0.00020 -0.00036 -0.00008 -0.00026 -0.00002 0.00011 0.00011 -0.00002 0.00007 0.00025 -0.00008 0.00001 0.00002 -0.00013 -0.00007 -0.00029 -0.00033 -0.00052 -0.00056 0.00022 0.00022 0.00039 0.00039 -0.00510 -0.00489 -0.00490 -0.00530 -0.00509 -0.00511 0.00013 0.00010 0.00017 0.00014 0.00011 0.00008 0.00014 0.00011 -0.00018 -0.00012 -0.00015 -0.00009 0.00001 0.00001 -0.00005 -0.00005 0.00139 -0.00207 0.00107 -0.00239 0.00253 0.00262 0.00242 0.00286 0.00295 0.00275 0.00037 0.00367 -0.00023 -0.00025 -0.00028 0.00349 0.00397 0.00389 0.00332 0.00380 0.00371 0.00345 0.00393 0.00384 -0.00334 -0.00377 -0.00369 -0.00299 -0.00342 -0.00335 -0.00345 -0.00388 -0.00381 -0.00218 -0.00220 -0.00205 -0.00258 -0.00260 -0.00245 -0.00250 -0.00251 -0.00236 0.00221 0.00206 0.00219 0.00260 0.00245 0.00259 0.00241 0.00226 0.00239 -0.00001 0.00008 -0.00009 0.00010 0.00018 0.00001 -0.00006 0.00002 -0.00015 0.00011 -0.00006 0.00020 -0.00010 -0.00002 0.00015 -0.00001 -0.00001 0.00012 0.00009 -0.00001 -0.00006 -0.00004 0.00022 0.00002 0.00013 0.00005 -0.00000 0.00001 -0.00004 -0.00000 -0.00027 0.00024 -0.00009 0.00002 -0.00005 0.00012 -0.00004 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00004 -0.00061 0.00066 0.00008 -0.00012 0.00004 -0.00006 0.00014 -0.00007 0.00002 -0.00005 0.00003 -0.00001 -0.00004 0.00006 0.00002 0.00008 -0.00010 0.00002 -0.00026 0.00026 -0.00015 -0.00064 -0.00022 0.00023 -0.00007 0.00009 0.00003 -0.00000 -0.00002 -0.00003 0.00030 0.00014 -0.00009 -0.00041 0.00004 -0.00001 -0.00027 -0.00013 0.00022 -0.00024 0.00035 0.00003 0.00024 0.00015 -0.00012 0.00020 -0.00036 -0.00008 -0.00026 -0.00002 0.00011 0.00011 -0.00002 0.00007 0.00025 -0.00008 0.00001 0.00002 -0.00013 -0.00007 -0.00029 -0.00033 -0.00052 -0.00056 0.00022 0.00022 0.00039 0.00039 -0.00510 -0.00489 -0.00490 -0.00530 -0.00509 -0.00511 0.00013 0.00010 0.00017 0.00014 0.00011 0.00008 0.00014 0.00011 -0.00018 -0.00012 -0.00015 -0.00009 0.00001 0.00001 -0.00005 -0.00005 0.00139 -0.00207 0.00107 -0.00239 0.00253 0.00262 0.00241 0.00286 0.00295 0.00275 0.00037 0.00367 -0.00023 -0.00025 -0.00028 0.00349 0.00397 0.00389 0.00332 0.00380 0.00371 0.00345 0.00393 0.00384 -0.00334 -0.00377 -0.00369 -0.00299 -0.00342 -0.00335 -0.00345 -0.00388 -0.00381 -0.00218 -0.00220 -0.00204 -0.00258 -0.00260 -0.00245 -0.00249 -0.00251 -0.00236 0.00221 0.00206 0.00219 0.00260 0.00245 0.00259 0.00241 0.00226 0.00239 -0.00001 0.00008 -0.00010 0.00010 0.00018 0.00001 -0.00006 0.00002 -0.00015 2.65278 2.64506 2.87285 2.62989 2.06823 2.63540 2.06237 2.63063 3.30352 2.63574 2.06184 2.06433 2.30384 2.57534 2.90493 2.59865 1.92840 2.68795 2.08311 2.08058 2.07169 2.94909 2.93879 2.87358 2.08478 2.07705 2.87511 2.08034 2.07557 2.87321 2.08563 2.07839 2.07837 2.08519 2.05540 2.08412 2.14091 2.12494 2.08989 2.06835 2.07554 2.10607 2.10158 2.10977 2.08728 2.08613 2.08074 2.09967 2.10278 2.11991 2.10159 2.06165 2.14544 2.17045 1.96615 2.09629 2.13481 2.00182 1.93816 1.94574 1.94717 1.84932 1.91278 1.90315 1.90395 1.94632 2.00649 1.91456 1.85478 1.92123 1.81502 1.84487 1.90134 1.96968 1.89857 2.00313 1.84440 1.84676 1.90165 1.94067 1.91067 1.98962 1.87338 1.78820 1.92746 1.97020 1.91685 1.99186 1.86929 1.79533 1.97167 1.92270 1.98959 1.91428 1.87002 -0.01203 3.12798 -3.07606 0.06395 0.01081 -3.12294 3.07214 -0.06161 -0.75748 -2.87013 1.37555 2.46565 0.35299 -1.68451 0.00512 -3.13625 -3.13490 0.00692 0.00338 -3.14019 -3.13844 0.00118 -0.00454 3.13554 3.13903 -0.00407 -0.00277 3.13114 3.14033 -0.00894 0.12488 2.91328 -2.96748 -0.17907 2.30808 -1.77617 0.17889 -0.88358 1.31536 -3.01276 1.35452 -1.45950 1.06257 -1.08230 3.13087 -1.84051 2.40509 0.36234 2.28074 0.24315 -1.79959 0.25290 -1.78469 2.45575 2.37801 0.32514 -1.73620 -1.75727 2.47304 0.41170 0.22343 -1.82944 2.39241 -0.63330 1.40763 -2.78357 1.40617 -2.83610 -0.74410 -2.81555 -0.77463 1.31737 -0.61658 -2.76955 1.42306 1.43024 -0.72273 -2.81331 -2.75465 1.37557 -0.71501 0.77043 2.91141 -1.27519 -1.27808 0.86290 2.95948 2.90608 -1.23613 0.86045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.014695 0.004236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.642166e-07 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 339 A 322 A 322 549 339 67 67 1335.1862273133 33 33 33 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.403732 0.000000 2.441956 1.391729 0.000000 2.804877 2.399764 1.394515 0.000000 2.437695 2.782187 2.423887 1.392074 0.000000 1.399736 2.400116 2.788696 2.403877 1.394727 0.000000 2.168083 3.400761 3.880802 3.383712 2.139005 1.092426 0.000000 2.527170 2.946148 4.300139 5.104166 4.899334 3.759315 4.109988 0.000000 3.558692 3.771296 5.132555 6.084684 5.981753 4.853723 5.195271 1.219160 0.000000 2.862053 3.156877 4.296780 5.021826 4.865796 3.888750 4.276290 1.362695 2.269192 0.000000 4.209651 4.298465 5.341524 6.159805 6.123439 5.228906 5.605523 2.372381 2.723776 1.375077 0.000000 5.079430 5.449026 6.572201 7.276333 7.032507 5.989332 6.132508 3.013458 3.165922 2.306115 1.422406 0.000000 5.140427 5.704131 6.758372 7.265448 6.859683 5.820849 5.817326 3.450438 3.875555 2.607636 2.094512 1.102325 0.000000 5.121589 5.593378 6.844260 7.583347 7.272851 6.103599 6.173887 2.798921 2.650624 2.616609 2.094385 1.101016 1.800383 0.000000 1.520139 2.525731 3.820079 4.322828 3.844439 2.562140 2.793654 1.537214 2.442443 2.415058 3.707420 4.267314 4.407132 4.032458 0.000000 2.597822 3.879969 5.031111 5.213285 4.367325 2.978546 2.612524 2.478957 3.312571 3.018479 4.179464 4.281050 4.090669 3.981402 1.560732 0.000000 2.514498 3.230720 4.455406 5.011108 4.600680 3.426638 3.597589 2.534201 2.804595 3.754501 4.905145 5.386506 5.663303 4.902982 1.555015 2.455140 0.000000 3.458935 4.736096 5.833445 5.920051 4.978045 3.642610 3.082941 3.592160 4.124032 4.424085 5.560437 5.573354 5.427806 5.069804 2.456481 1.520682 2.378080 0.000000 3.415596 4.546873 5.777061 6.085979 5.321321 3.956468 3.629274 2.407902 3.032950 2.836645 3.715832 3.496335 3.292949 3.078969 2.184265 1.103208 3.051671 2.147199 0.000000 2.687243 4.025215 4.973378 4.913725 3.913606 2.621771 2.058178 3.121219 4.138490 3.232693 4.394669 4.521197 4.101417 4.454861 2.230663 1.099150 3.353618 2.218150 1.755112 0.000000 3.658748 4.634567 5.842167 6.216737 5.549005 4.262359 4.039382 3.351616 3.481424 4.529573 5.580988 5.692725 5.836884 5.023762 2.453737 2.371248 1.521377 1.520444 2.766568 3.367186 0.000000 2.488419 3.113046 4.095539 4.501291 4.104910 3.126594 3.368398 3.389531 3.778857 4.475685 5.714325 6.322783 6.545881 5.927669 2.177564 3.068555 1.100889 2.791468 3.889249 3.751018 2.154672 0.000000 3.105367 3.403486 4.654077 5.461126 5.299834 4.236627 4.572752 2.564566 2.401277 3.882506 4.845064 5.398738 5.878077 4.858288 2.204465 3.323889 1.098347 3.358775 3.688041 4.264452 2.209341 1.771761 0.000000 3.422167 4.717329 5.618079 5.490555 4.440864 3.244932 2.567112 4.261668 4.915838 5.024754 6.272163 6.431567 6.234914 6.030923 2.872668 2.168544 2.715893 1.103659 3.054994 2.487129 2.160508 2.681317 3.790294 0.000000 4.479695 5.784606 6.880918 6.908136 5.880560 4.561901 3.848167 4.359733 4.798406 5.098140 6.103502 5.869845 5.612503 5.297575 3.428630 2.196038 3.381092 1.099843 2.421534 2.705781 2.210990 3.841338 4.270049 1.772425 0.000000 4.443315 5.344041 6.454441 6.773924 6.106891 4.922695 4.667389 4.375099 4.397831 5.592391 6.644832 6.761963 6.921874 6.046511 3.424208 3.375087 2.197795 2.209377 3.816630 4.283992 1.099824 2.428998 2.716989 2.493014 2.682851 0.000000 4.294236 5.184853 6.491424 6.998429 6.392182 5.060150 4.857902 3.275137 3.103006 4.466957 5.299785 5.211510 5.441636 4.390665 2.873099 2.704797 2.165507 2.158647 2.645916 3.779214 1.103438 3.055117 2.455599 3.068510 2.492168 1.772805 0.000000 2.677169 3.169962 4.128162 4.596318 4.292624 3.378819 3.693799 2.094387 3.181483 1.020442 2.026129 2.775549 2.673752 3.245021 2.569080 2.881352 4.088381 4.381209 2.857435 2.737455 4.801506 4.666757 4.444570 4.843156 5.026157 5.863588 4.891511 0.000000 6.066153 6.295231 7.358344 8.125905 7.978548 7.001687 7.188708 3.963699 3.937746 3.221864 2.020516 1.096293 1.790422 1.789865 5.306750 5.375267 6.375361 6.644800 4.565080 5.601738 6.697761 7.322283 6.281600 7.521051 6.905798 7.747031 6.142599 3.700872 0.000000 3.424984 3.873267 3.411953 2.158977 1.091087 2.163193 2.463285 5.852728 6.962453 5.770877 7.015276 7.840541 7.551199 8.101317 4.723186 4.989192 5.440330 5.471471 5.963477 4.383525 6.218536 4.886094 6.227495 4.791356 6.265721 6.703648 7.111504 5.095591 8.795068 0.000000 2.166329 1.094468 2.142114 3.385703 3.876538 3.397789 4.316251 2.644431 3.176307 2.986758 3.919470 5.132016 5.591601 5.216909 2.720845 4.225099 3.245190 5.088100 4.698723 4.575085 4.709239 3.340322 3.064663 5.254377 6.119063 5.429096 5.076645 3.332172 5.883082 4.967595 0.000000 3.430264 2.162660 1.091361 2.162578 3.412580 3.880056 4.972127 4.943576 5.628158 4.900260 5.765752 7.092767 7.385029 7.405735 4.687614 5.998779 5.221244 6.811110 6.674673 5.996926 6.679521 4.873084 5.229842 6.635455 7.872120 7.260587 7.269744 4.846171 7.771746 4.312409 2.470719 0.000000 4.552957 4.010974 2.721823 1.748088 2.718842 4.013600 4.857840 6.801991 7.757128 6.616178 7.647470 8.819901 8.782529 9.216129 6.070679 6.917839 6.693255 7.575549 7.796973 6.528831 7.897218 6.083968 7.098584 7.042241 8.538535 8.376417 8.716836 6.144837 9.600685 2.863265 4.863897 2.869359 0.000000 C13H16ClNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 237.59759999999991 AuxInfo=1/0/N:12,18,21,2,6,3,5,16,17,1,4,8,15,33,10,9,11/E:(2,3)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,16.1/rA:33C3C3C3C3C3C3HC3O1NOCHHCCCCHHCHHHHHHHHHHHCl/rB:s1;s2;s3;s4;s1s5;s6;;s8;s8;s10;s11;s12;s12;s1s8;s15;s15;s16;s16;s16;s17s18;s17;s17;s18;s18;s21;s21;s10;s12;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6461940 0.2471615 0.2041652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1169.64356952702 -1169.64356953 1 1.162045934655e+03 -5.413060799259e+03 1.746189385581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1879048192 LenX= 1878811182 LenY= 1878695820 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9940 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=1371850694. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1879048192 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.65D+02 8.45D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 4.37D+01 1.51D+00. 99 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.69D-01 1.11D-01. 99 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.78D-03 9.28D-03. 99 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.44D-06 2.51D-04. 70 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 6.58D-09 7.03D-06. 12 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.66D-12 1.88D-07. 3 vectors produced by pass 7 Test12= 1.71D-14 1.00D-09 XBig12= 4.15D-15 4.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.511 -10.767 189.508 -9.535 -20.896 193.086 328.376 -16.976 227.408 -23.461 -34.601 248.116 (Enter /opt/ohpc/pub/apps/gaussian/Gaussian16/g16/l716.exe) PT64379.200S 2023-10-19T01:29:52.000 -101.14229 -19.01348 -18.94137 -14.24588 -10.15419 -10.12065 -10.09939 -10.08004 -10.07722 -10.07391 -10.07364 -10.07042 -10.07008 -10.05802 -10.05110 -10.05034 -10.04861 -9.41195 -7.12503 -7.11424 -7.11374 -1.06229 -0.98387 -0.85183 -0.83104 -0.80489 -0.78667 -0.71665 -0.71351 -0.66838 -0.66372 -0.63724 -0.58121 -0.56328 -0.56032 -0.53031 -0.52479 -0.49294 -0.48221 -0.45923 -0.43736 -0.43486 -0.43195 -0.41862 -0.40561 -0.39756 -0.39053 -0.38342 -0.38033 -0.36762 -0.35560 -0.35428 -0.33156 -0.32665 -0.31913 -0.31137 -0.30541 -0.30383 -0.29659 -0.29293 -0.28320 -0.28191 -0.25135 -0.24634 -0.23236 -0.22774 -0.21123 -0.04303 -0.03936 -0.00177 0.01928 0.06338 0.07329 0.07758 0.08719 0.09982 0.10241 0.10604 0.11797 0.12883 0.13227 0.13963 0.14078 0.14411 0.15310 0.15779 0.15830 0.17054 0.17972 0.18067 0.19167 0.19826 0.21001 0.23355 0.24118 0.25222 0.26850 0.27777 0.29972 0.30519 0.31950 0.32623 0.34976 0.36070 0.39038 0.39847 0.39978 0.42834 0.44158 0.44459 0.45094 0.45459 0.45862 0.46402 0.46869 0.48085 0.48840 0.49890 0.50991 0.52049 0.53099 0.53822 0.55145 0.56015 0.57490 0.58396 0.58542 0.59139 0.59542 0.60817 0.60870 0.61349 0.61724 0.62565 0.62751 0.63728 0.64333 0.64929 0.65029 0.65250 0.65788 0.66590 0.67332 0.67848 0.68492 0.68795 0.70126 0.70575 0.71272 0.71318 0.72193 0.72932 0.73773 0.74126 0.76116 0.76472 0.77238 0.77831 0.79060 0.80093 0.80690 0.82664 0.83332 0.85084 0.86727 0.88142 0.88919 0.91212 0.93106 0.93560 0.94007 0.94945 0.99662 1.03083 1.05067 1.06022 1.06722 1.07281 1.10139 1.10791 1.13573 1.15263 1.16671 1.18150 1.19698 1.20515 1.21026 1.21666 1.23463 1.24979 1.26133 1.27351 1.28505 1.29710 1.30940 1.31817 1.33332 1.35133 1.37924 1.40480 1.43505 1.45497 1.46209 1.49109 1.50507 1.51888 1.54313 1.55801 1.59413 1.61432 1.64460 1.65050 1.67250 1.68088 1.68931 1.70686 1.71350 1.71727 1.72824 1.73427 1.74602 1.75501 1.76732 1.77560 1.77881 1.78495 1.79268 1.80982 1.81463 1.82175 1.82755 1.83948 1.84909 1.85494 1.87293 1.87630 1.88660 1.89258 1.90539 1.90811 1.93047 1.95643 1.95820 1.96518 1.97943 1.99682 2.00553 2.00908 2.02729 2.03970 2.05212 2.07372 2.08795 2.10475 2.12640 2.13623 2.14705 2.18059 2.19890 2.20877 2.24027 2.24935 2.25330 2.28790 2.29835 2.31645 2.33826 2.35180 2.36172 2.36256 2.37566 2.39347 2.41018 2.41363 2.42791 2.47620 2.48276 2.51019 2.52361 2.52770 2.57079 2.61435 2.63181 2.65187 2.65407 2.66116 2.67677 2.69368 2.70940 2.72268 2.73113 2.73881 2.76442 2.76863 2.79875 2.82447 2.83889 2.86640 2.88457 2.89988 2.90602 2.91981 2.93835 2.94037 2.96444 2.98884 2.99981 3.01858 3.02798 3.06064 3.07684 3.08365 3.09923 3.14370 3.20027 3.23660 3.28588 3.35053 3.53806 3.56627 3.64716 3.76059 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C C C C H C O N O C H H C C C C H H C H H H H H H H H H H H Cl 0.052053 -0.073547 -0.026607 0.060745 -0.021322 -0.086617 0.060746 0.279257 -0.332932 -0.042083 -0.362888 0.097832 0.059047 0.061659 -0.404244 0.040875 0.101707 -0.063127 0.050161 0.055694 -0.085033 0.044506 0.043335 0.045809 0.057400 0.056591 0.042491 0.199746 0.078779 0.059979 0.060138 0.062273 -0.172424 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 9 10 11 12 15 16 17 18 21 33 C C C C C C C O N O C C C C C C Cl 0.052053 -0.013409 0.035666 0.060745 0.038657 -0.025871 0.279257 -0.332932 0.157662 -0.362888 0.297317 -0.404244 0.146730 0.189547 0.040083 0.014050 -0.172424 0.00000 -5.34382031e-01 6.43590773e-01 -1.82621264e+00 2.63511095e+02 -1.07667972e+01 1.89508166e+02 -9.53463460e+00 -2.08957643e+01 1.93085584e+02 -4.2367 -0.0027 -0.0022 -0.0017 10.8835 15.0894 27.7893 42.0996 49.8153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7007 42.0042 49.8002 58.4554 72.0168 89.6733 130.2724 168.5712 185.5923 213.3205 234.7670 270.8794 310.4116 335.1989 351.2408 359.1429 396.2856 403.6799 419.4153 423.3522 494.1341 515.8331 536.8431 549.5814 637.6423 658.3752 711.9340 742.3172 763.7632 795.6466 828.4238 830.4076 849.0968 879.2978 903.8056 939.4636 957.4631 961.6001 975.9077 979.6473 983.3520 1015.1487 1022.4762 1033.5146 1075.4365 1082.5514 1110.3299 1117.4214 1130.4008 1150.0191 1164.7487 1181.0407 1203.6953 1207.3926 1246.7280 1256.2631 1278.1995 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