Gaussian 16 GINC-AMD11 OCHARAPALE Cl3F_isomer_22_1 opt ES64L-G16RevC.02 28-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 19 19 55 55 526 (5D, 7F) CBSB1 51 51 C1[X(C10H5ClF3)] C1[X(C10H5ClF3)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput pop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 212.55520959999998 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:.9572,.7872,0;-.2065,-.0133,.0003;-.0939,-1.42,.0006;.8377,2.1881,-.0001;-1.4755,.6004,.0002;2.203,.1414,-.0002;1.1338,-2.0018,.0004;-.3947,2.7625,.0001;2.2851,-1.2093,.0002;-1.5336,1.9516,.0001;3.3134,.8734,-.0008;-2.7116,2.5735,.0002;3.4784,-1.7949,.0002;-1.0122,-2.0005,.0005;1.7272,2.7971,-.0002;-2.3606,-.0305,.0002;1.2495,-3.0744,.0006;-.5169,3.8345,0;3.0168,4.5092,-.0004; /prod/precompiled/gaussian/16c2/g16/g16 /prod/precompiled/gaussian/16c2/g16/l1.exe "/data/udgqfd/ocharapale/anion_pi/fluronapthalene/anion/test/Cl3F_isomer_22_1_tmp/Gau-188769.inp" -scrdir="/data/udgqfd/ocharapale/anion_pi/fluronapthalene/anion/test/Cl3F_isomer_22_1_tmp/" nproc=32 mem = 60GB chk=Cl3F_isomer_22_1.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 Cl3F_isomer_22_1 opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 12 12 12 12 12 12 12 12 12 19 19 19 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 0 0 0 0 0 0 0 0 0 0 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 (Enter /prod/precompiled/gaussian/16c2/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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 15 2 4 6 3 5 7 14 8 15 10 16 9 11 9 17 10 18 13 12 19 1.4125 1.4061 1.4032 1.4112 1.4096 1.3586 1.0864 1.3597 1.078 1.3524 1.0869 1.3532 1.33 1.3977 1.0788 1.3981 1.0789 1.3292 1.3321 2.1434 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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 10 1 1 9 3 3 9 4 4 10 6 6 7 5 5 8 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 4 6 6 3 5 5 7 14 14 8 15 15 10 16 16 9 11 11 9 17 17 10 18 18 7 13 13 8 12 12 19 119.6446 118.0796 122.2758 119.944 119.6696 120.3864 119.9313 117.7258 122.3429 119.8663 119.5226 120.6111 118.2702 118.7117 123.0181 120.8785 119.2069 119.9146 120.1043 121.5076 118.388 119.5578 121.4959 118.9463 121.0623 119.6164 119.3212 122.9915 120.2939 116.7147 161.3868 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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 14 14 1 1 15 15 1 8 2 2 16 16 1 1 11 11 3 3 17 17 4 4 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 15 15 10 10 10 10 9 9 9 9 9 9 9 9 10 10 10 10 3 5 3 5 8 15 8 15 9 11 9 11 7 14 7 14 10 16 10 16 9 17 9 17 10 18 10 18 19 19 8 12 8 12 7 13 7 13 6 13 6 13 5 12 5 12 -179.9862 0.0154 0.008 -179.9904 -0.0074 179.9932 179.9987 -0.0007 -0.0127 179.9822 179.9813 -0.0238 -0.0098 -179.9839 179.9886 0.0146 -0.0108 179.9869 179.9908 -0.0115 0.0156 -179.9993 179.9885 -0.0264 -0.005 -179.9989 179.9944 0.0005 179.9932 -0.0062 -0.0017 -179.9913 -179.9993 0.0111 0.0189 -179.9947 -179.9759 0.0105 -0.0205 179.9931 179.994 0.0076 0.0098 179.9998 -179.996 -0.0061 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 600 A 526 A 801 600 917.9636539053 19 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 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 NBasis= 526 RedAO= T EigKep= 1.36D-06 NBF= 526 NBsUse= 523 1.00D-06 EigRej= 6.05D-07 NBFU= 523 Berny optimization. local minimum Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00413 0.01933 0.01969 0.01975 0.01995 0.02203 0.02230 0.02259 0.02274 0.02338 0.02377 0.02395 0.02413 0.02437 0.02521 0.02538 0.07728 0.11615 0.13626 0.15974 0.16064 0.21154 0.21609 0.22693 0.23383 0.23948 0.24484 0.24919 0.25076 0.25190 0.26297 0.33825 0.35209 0.35363 0.36147 0.37066 0.39585 0.40058 0.41537 0.42728 0.43913 0.44845 0.47093 0.50473 0.50806 0.51957 0.55206 0.58485 0.59666 0.60074 -6.38978277e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.67247 2.66032 2.65532 2.66092 2.65685 2.56822 2.03987 2.56930 2.04106 2.56098 2.03890 2.56277 2.49040 2.63590 2.03829 2.63625 2.04890 2.51041 2.51324 5.32837 2.09314 2.05683 2.13321 2.08562 2.06993 2.12763 2.10953 2.07785 2.09580 2.10266 2.13035 2.05017 2.07961 2.10450 2.09908 2.11574 2.08520 2.08224 2.08724 2.12874 2.06721 2.07184 2.06273 2.14862 2.11140 2.09430 2.07748 2.14919 2.06950 2.06449 2.08337 3.14159 -0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14156 -0.00004 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 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 0.00001 -0.00000 -0.00000 0.00064 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 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 -0.00000 -0.00000 -0.00015 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 -0.00002 -0.00004 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00004 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00006 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 0.00001 0.00000 0.00001 0.00005 0.00005 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 -0.00000 -0.00003 -0.00004 0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00004 0.00003 0.00000 0.00005 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00021 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 0.00001 0.00000 0.00001 0.00005 0.00005 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 -0.00000 2.67244 2.66028 2.65536 2.66096 2.65684 2.56818 2.03988 2.56934 2.04105 2.56099 2.03890 2.56274 2.49042 2.63595 2.03829 2.63625 2.04889 2.51040 2.51324 5.32899 2.09314 2.05684 2.13321 2.08562 2.06997 2.12760 2.10953 2.07781 2.09584 2.10265 2.13036 2.05017 2.07958 2.10450 2.09910 2.11575 2.08516 2.08228 2.08724 2.12878 2.06716 2.07184 2.06273 2.14862 2.11140 2.09432 2.07746 2.14919 2.06951 2.06448 2.08315 3.14159 -0.00000 -0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14158 0.00002 0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00000 -3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000877 0.000115 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.094032e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 15 2 4 6 3 5 7 14 8 15 10 16 9 11 9 17 10 18 13 12 19 1.4142 1.4078 1.4051 1.4081 1.4059 1.359 1.0795 1.3596 1.0801 1.3552 1.0789 1.3562 1.3179 1.3949 1.0786 1.395 1.0842 1.3285 1.3299 2.8197 -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 2 2 4 1 1 3 2 2 7 1 1 8 2 2 10 1 1 9 3 3 9 4 4 10 6 6 7 5 5 8 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 4 6 6 3 5 5 7 14 14 8 15 15 10 16 16 9 11 11 9 17 17 10 18 18 7 13 13 8 12 12 19 119.9281 117.8479 122.224 119.4974 118.5985 121.9042 120.8672 119.0521 120.0806 120.4735 122.0602 117.4663 119.1526 120.579 120.2683 121.2232 119.473 119.3038 119.5898 121.9676 118.4427 118.7075 118.1856 123.1069 120.9746 119.9943 119.0311 123.1398 118.5739 118.2863 119.368 -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 4 4 6 6 2 2 6 6 2 2 4 4 1 1 5 5 1 1 3 3 2 2 14 14 1 1 15 15 1 8 2 2 16 16 1 1 11 11 3 3 17 17 4 4 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 2 2 2 2 4 4 4 4 6 6 6 6 3 3 3 3 5 5 5 5 7 7 7 7 8 8 8 8 15 15 10 10 10 10 9 9 9 9 9 9 9 9 10 10 10 3 5 3 5 8 15 8 15 9 11 9 11 7 14 7 14 10 16 10 16 9 17 9 17 10 18 10 18 19 19 8 12 8 12 7 13 7 13 6 13 6 13 5 12 5 180.0 0.0 0.0 180.0 0.0001 -179.9999 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0002 179.9999 -0.0003 -180.0021 -0.0021 0.0 180.0001 -180.0 0.0001 0.0 -180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0001 180.0002 -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 = 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5.271487 2.132031 3.373192 4.586562 6.065235 1.078920 5.769855 2.139865 4.841399 2.531120 6.903033 5.856014 2.472287 4.282193 7.131123 0.000000 4.253851 5.553637 6.695652 3.183655 5.954781 4.442923 6.777775 3.832584 5.765115 5.219876 3.647831 6.046538 6.320920 7.655645 2.143361 7.037384 7.786796 3.597512 0.000000 C10H5ClF3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.55520959999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2543,.1144,0;-.7332,1.4432,.0003;-2.1225,1.6912,.0006;1.1312,-.1255,0;.1824,2.5149,.0002;-1.195,-.9267,-.0002;-2.9967,.6513,.0004;1.9995,.9208,.0001;-2.5223,-.6634,.0002;1.5041,2.2283,.0001;-.7687,-2.1865,-.0008;2.4046,3.2099,.0002;-3.3915,-1.6691,.0002;-2.451,2.7267,.0005;1.4946,-1.1404,-.0002;-.2032,3.5312,.0002;-4.0636,.8116,.0006;3.0674,.7671,0;2.8234,-2.8221,-.0004; 0.5849068 0.5012102 0.2699168 -102.46140 -25.21366 -25.20522 -25.19461 -10.55953 -10.55849 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156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|11 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|12 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|13 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7D 0|7D+1|7D-1|7D+2|7D-2|8F 0|8F+1|8F-1|8F+2|8F-2|8F+3|8F-3|14 H 1S|2S|3S|4PX|4PY|4PZ|15 H 1S|2S|3S|4PX|4PY|4PZ|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 H 1S|2S|3S|4PX|4PY|4PZ|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|14D 0|14D+1|14D-1|14D+2|14D-2|15D 0|15D+1|15D-1|15D+2|15D-2|16F 0|16F+1|16F-1|16F+2|16F-2|16F+3|16F-3|17F 0|17F+1|17F-1|17F+2|17F-2|17F+3|17F-3 1.10371 0.88630 0.23351 0.22480 0.17033 0.71274 0.53186 0.51113 0.44863 0.52560 0.03566 0.16457 0.33607 0.39446 -0.05222 -0.44279 -0.04543 0.00159 0.00188 0.00155 0.00465 0.00651 0.00607 0.03180 0.02661 0.04161 0.05545 0.00173 0.00082 0.00076 0.00076 0.00080 0.00181 0.00248 1.10377 0.88635 0.22942 0.22867 0.16200 0.71960 0.52733 0.52156 0.42957 0.44910 0.02235 0.01060 0.31217 0.32906 -0.48240 -0.30935 -0.02315 0.00154 0.00200 0.00199 0.00564 0.00560 0.00659 0.03332 0.03279 0.05102 0.05176 0.00169 0.00080 0.00075 0.00088 0.00096 0.00186 0.00258 1.10373 0.88648 0.23004 0.22438 0.16832 0.72290 0.51287 0.52273 0.43476 0.60554 0.13070 0.22138 0.37430 -0.11606 0.10573 0.14271 0.03836 0.00150 0.00187 0.00108 0.00517 0.00502 0.00504 0.02949 0.00855 0.04080 0.03149 0.00142 0.00069 0.00084 0.00049 0.00064 0.00142 0.00179 1.10381 0.88623 0.22667 0.25144 0.14324 0.73830 0.50543 0.56866 0.38175 0.62662 0.08942 0.19386 0.30704 -0.42925 -0.20791 -0.15174 0.01954 0.00153 0.00171 0.00125 0.00504 0.00485 0.00466 0.02434 0.01212 0.03889 0.02716 0.00133 0.00063 0.00063 0.00052 0.00063 0.00144 0.00172 1.10366 0.88644 0.23354 0.21883 0.17998 0.71408 0.51247 0.51428 0.45955 0.66450 0.18376 0.22428 0.39473 -0.32508 -0.05625 -0.02335 0.03633 0.00156 0.00211 0.00076 0.00514 0.00445 0.00422 0.02844 0.00781 0.03710 0.02483 0.00148 0.00071 0.00085 0.00045 0.00069 0.00161 0.00143 1.10389 0.88626 0.24365 0.17795 0.18135 0.72327 0.53016 0.41873 0.46322 0.53009 0.02124 -0.17532 0.31854 0.33881 0.72751 -0.05826 0.05431 0.00281 0.00306 0.00446 0.01038 0.00886 0.00343 0.03787 0.04514 0.07486 0.06746 0.00293 0.00104 0.00222 0.00272 0.00191 0.00482 0.00586 1.10370 0.88650 0.22683 0.23153 0.16911 0.72428 0.52900 0.51339 0.43954 0.55547 0.21365 0.15890 0.36997 -0.47780 0.01160 0.06709 0.01879 0.00158 0.00087 0.00244 0.00527 0.00453 0.00337 0.00614 0.03228 0.04673 0.01556 0.00150 0.00087 0.00068 0.00026 0.00107 0.00156 0.00134 1.10371 0.88647 0.23066 0.23053 0.16682 0.72609 0.53736 0.50879 0.43554 0.60218 0.26904 0.14627 0.36626 -0.77125 -0.07498 0.10965 0.01661 0.00157 0.00090 0.00166 0.00551 0.00474 0.00337 0.00744 0.02383 0.04754 0.01507 0.00143 0.00082 0.00063 0.00024 0.00083 0.00166 0.00145 1.10381 0.88640 0.21522 0.20096 0.19300 0.71914 0.47449 0.46419 0.48985 0.46951 -0.09905 -0.05924 0.33715 0.10506 0.26083 0.12689 0.00694 0.00287 0.00378 0.00351 0.00922 0.01026 0.00361 0.03863 0.03534 0.07242 0.06355 0.00291 0.00154 0.00181 0.00108 0.00350 0.00465 0.00613 1.10394 0.88633 0.21887 0.20382 0.17390 0.73580 0.48331 0.46680 0.45105 0.44160 -0.10777 -0.08820 0.31327 0.65801 0.06317 0.09683 0.01806 0.00283 0.00404 0.00343 0.00881 0.01137 0.00570 0.04099 0.03601 0.06993 0.06759 0.00282 0.00156 0.00170 0.00106 0.00355 0.00493 0.00625 1.07753 0.91777 0.41603 0.32459 0.41500 1.07789 0.83894 0.69342 0.84075 0.93677 0.60961 0.44825 0.61242 0.02335 -0.01623 -0.01856 -0.00438 0.00014 0.00002 0.00015 0.00033 0.00026 0.00169 0.00052 0.00369 0.00441 0.00398 0.00007 0.00002 0.00013 0.00007 0.00004 0.00023 0.00019 1.07751 0.91781 0.37593 0.36890 0.41481 1.07347 0.77716 0.76602 0.84084 0.92626 0.54845 0.53088 0.61895 -0.02530 -0.00472 -0.01101 0.00814 0.00013 0.00007 0.00008 0.00014 0.00039 0.00151 0.00185 0.00207 0.00327 0.00466 0.00006 0.00007 0.00008 0.00000 0.00010 0.00022 0.00019 1.07751 0.91780 0.37764 0.36399 0.41741 1.07366 0.77951 0.75754 0.84481 0.93135 0.54753 0.52405 0.61742 0.00980 -0.00308 -0.00443 0.00528 0.00013 0.00007 0.00010 0.00015 0.00040 0.00159 0.00176 0.00241 0.00325 0.00471 0.00007 0.00007 0.00009 0.00000 0.00011 0.00023 0.00018 0.52184 0.32322 0.04782 0.00457 0.01261 0.00577 0.49288 0.24648 0.12976 0.00852 0.02344 0.00467 0.51682 0.32303 0.03063 0.00461 0.01245 0.00605 0.52156 0.30297 0.02342 0.01347 0.00398 0.00586 0.51648 0.27213 0.04035 0.01413 0.00401 0.00556 0.77751 1.18762 0.89943 1.08448 0.95778 1.09116 -0.00176 0.02118 0.03813 0.02505 1.54149 1.54151 1.54161 0.42828 0.42828 0.42815 0.35038 0.34973 0.34870 1.00029 1.00129 1.00228 0.64456 0.63290 0.64418 0.00001 0.00000 0.00000 0.00000 0.00002 0.00011 0.00001 0.00002 0.00004 0.00032 0.00077 0.00011 0.00029 0.00063 0.00247 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00011 0.00018 0.00000 0.00002 0.00044 0.00010 -11.0000 11.7845 0.0017 16.1206 -125.9119 -130.5179 -91.1714 23.9210 0.0043 -0.0066 -10.0448 -14.6508 24.6956 23.9210 0.0043 -0.0066 -117.8330 103.0858 -0.0053 -122.8603 107.2286 0.0147 -7.2657 -2.4991 0.0148 -0.0169 -2770.2610 -2429.9667 -104.1769 348.7103 0.1320 332.7937 -0.1869 0.1111 -0.1414 -1114.9422 -447.9596 -377.5405 -0.0848 0.0669 62.2783 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.55520959999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:1.042,.6905,.0001;-.1695,-.039,.0002;-.1313,-1.4465,.0004;1.0144,2.098,-.0001;-1.3828,.6714,.0003;2.2452,-.0353,0;1.0537,-2.1119,.0003;-.1707,2.7644,-.0001;2.2481,-1.3914,.0002;-1.3545,2.0263,.0001;3.393,.6122,-.0002;-2.5089,2.6867,.0002;3.4001,-2.0531,.0001;-1.0604,-1.9961,.0005;1.9183,2.6892,-.0002;-2.3258,.1472,.0004;1.1037,-3.1893,.0005;-.1487,3.8484,-.0002;1.7307,5.5026,-.0006; 0.000000 1.414208 0.000000 2.437977 1.408097 0.000000 1.407783 2.443032 3.725135 0.000000 2.424900 1.405945 2.460075 2.789588 0.000000 1.405137 2.414726 2.763959 2.462897 3.696189 0.000000 2.802426 2.406937 1.359043 4.210097 3.699112 2.394140 0.000000 2.402455 2.803383 4.211145 1.359617 2.418644 3.697961 5.027682 0.000000 2.406075 2.770233 2.380071 3.701138 4.175998 1.356160 1.394858 4.808520 0.000000 2.743672 2.381095 3.681988 2.369989 1.355210 4.148264 4.787943 1.395045 4.965886 0.000000 2.352312 3.621578 4.081600 2.804555 4.776200 1.317862 3.590690 4.163199 2.307688 4.953667 0.000000 4.073564 3.591929 4.768290 3.572164 2.308562 5.478210 5.976516 2.339512 6.265824 1.329947 6.255920 0.000000 3.617695 4.098627 3.583107 4.787806 5.504438 2.324917 2.347099 5.996562 1.328451 6.264792 2.665288 7.575070 0.000000 3.411485 2.150390 1.079455 4.589875 2.686976 3.843413 2.117267 4.842983 3.363306 4.033214 5.161042 4.901752 4.460827 0.000000 2.182347 3.435404 4.615774 1.080081 3.868971 2.744011 4.878311 2.090395 4.093935 3.339290 2.547271 4.427262 4.968364 5.552038 0.000000 3.411380 2.164299 2.712133 3.868190 1.078938 4.574644 4.065032 3.390359 4.825771 2.115356 5.737715 2.546123 6.134071 2.488984 4.947191 0.000000 3.880352 3.397941 2.136028 5.288128 4.592184 3.354277 1.078619 6.088631 2.131241 5.765936 4.437668 6.897736 2.562136 2.471222 5.934718 4.784737 0.000000 3.374936 3.887446 5.294997 2.101588 3.408289 4.562221 6.080388 1.084231 5.762018 2.184955 4.797589 2.630661 6.886323 5.915251 2.369895 4.294096 7.148336 0.000000 4.861101 5.858288 7.194262 3.479093 5.747513 5.561724 7.644509 3.333584 6.913422 4.647863 5.165202 5.089542 7.737893 8.001309 2.819651 6.718306 8.714521 2.503640 0.000000 C10H5ClF3(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.55520959999998 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;19;11;12;13;14;15;16;17;18/rA:19nC0C0C0C0C0C0C0C0C0C0F0F0F0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4925,-.0603,0;-.897,1.2948,.0002;-2.2697,1.6086,.0004;.8775,-.3844,-.0001;.0934,2.2927,.0003;-1.4953,-1.0446,0;-3.2094,.6268,.0003;1.8182,.5973,-.0001;-2.8093,-.7095,.0002;1.3985,1.9277,.0001;-1.1543,-2.3176,-.0002;2.3257,2.8811,.0002;-3.7372,-1.6602,.0001;-2.5704,2.6453,.0005;1.2247,-1.4071,-.0003;-.1793,3.3367,.0004;-4.2653,.8469,.0005;2.8625,.3058,-.0002;3.9961,-1.9265,-.0006; 0.7764603 0.3664555 0.2489581 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= 598 598 598 598 598 MxSgAt= 19 MxSgA2= 19. 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 NBasis= 526 RedAO= T EigKep= 1.05D-06 NBF= 526 NBsUse= 524 1.00D-06 EigRej= 4.73D-07 NBFU= 524 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= 599 599 599 599 599 MxSgAt= 19 MxSgA2= 19. 1 -4.32775139e+00 4.63636408e+00 6.83868686e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 6 6 6 6 6 6 6 6 9 9 9 1 1 1 1 1 17 -0.008814801 -0.001986786 0.000012319 -0.002319108 -0.005010050 0.000002622 -0.001649635 0.005105551 -0.000046107 -0.003515474 -0.006206132 -0.000010443 -0.000286611 -0.004561375 -0.000001116 0.013447543 0.013682656 -0.000010779 0.000288987 -0.003382654 0.000040656 -0.001106182 -0.003536156 -0.000010066 0.001229113 -0.002610808 -0.000024061 0.001631129 0.004405950 0.000019210 -0.014311742 -0.012140534 0.000023139 -0.002720291 -0.002755641 -0.000008677 -0.002110604 -0.001268616 -0.000001298 0.006339170 -0.000604765 0.000012289 0.004740976 0.008377733 -0.000000930 0.002504578 0.006809808 0.000006041 0.000809099 -0.000137633 -0.000004867 0.002634760 -0.000016085 0.000002259 0.003209092 0.005835537 -0.000000190 0.014311742 0.004678231 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -1142.85593823027 -1142.85595167094 -0.000013440678 -1142.85595184492 -0.000000173974 -1142.85595194511 -0.000000100187 -1142.85595195097 -0.000000005869 -1142.85595195221 -0.000000001233 -1142.85595195224 -0.000000000032 -1142.85595195225 -0.000000000005 -1142.85595195226 -0.000000000011 -1142.85595195229 -0.000000000038 -1142.85595195227 0.000000000027 -1142.85595195 11 1.140083293616e+03 -4.528060199686e+03 1.338539275479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052319059 LenY= 8051958459 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /prod/precompiled/gaussian/16c2/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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -102.462498 -25.222694 -25.216104 -25.200604 -10.568318 -10.566350 -10.553744 -10.497847 -10.497033 -10.492925 -10.491471 -10.476467 -10.464187 -10.455520 -9.583743 -7.225896 -7.225867 -7.225849 -1.330953 -1.315476 -1.303693 -0.933962 -0.872192 -0.814699 -0.778866 -0.758426 -0.664435 -0.651693 -0.623603 -0.613809 -0.571207 -0.566651 -0.546850 -0.515619 -0.508619 -0.495954 -0.475119 -0.473566 -0.471214 -0.455691 -0.434232 -0.411227 -0.405115 -0.379975 -0.372890 -0.366187 -0.345646 -0.312479 -0.297956 -0.250831 -0.200294 -0.170293 -0.111674 -0.110222 -0.109268 0.079347 0.082153 0.101293 0.113528 0.118829 0.133952 0.135037 0.149920 0.164184 0.168728 0.171751 0.182985 0.185172 0.192882 0.202693 0.205785 0.213279 0.219842 0.220482 0.223594 0.227705 0.227944 0.238098 0.252683 0.254580 0.257441 0.259714 0.263070 0.265481 0.267872 0.273097 0.281005 0.290617 0.295110 0.299218 0.299785 0.306930 0.318496 0.320862 0.323958 0.329707 0.336732 0.344827 0.353609 0.368730 0.374099 0.375438 0.382435 0.384369 0.393303 0.396425 0.404531 0.419130 0.425038 0.435746 0.436316 0.441207 0.445903 0.448982 0.461186 0.469501 0.469585 0.477274 0.489494 0.499146 0.508891 0.512834 0.514175 0.524292 0.528674 0.532967 0.548110 0.554191 0.571592 0.573975 0.584088 0.592307 0.592613 0.607863 0.623170 0.626633 0.633829 0.644930 0.646605 0.651914 0.671664 0.676317 0.693616 0.698922 0.704650 0.716844 0.719329 0.723875 0.731049 0.736307 0.742191 0.748054 0.763410 0.766772 0.777532 0.780277 0.786151 0.804518 0.805659 0.819725 0.823385 0.833878 0.843943 0.860164 0.865878 0.876777 0.888373 0.899133 0.899670 0.903198 0.917619 0.924357 0.925957 0.933504 0.936812 0.941709 0.950840 0.968265 0.979213 1.002255 1.010636 1.024237 1.024979 1.035245 1.055017 1.056435 1.068745 1.077741 1.092512 1.111922 1.119731 1.123604 1.151886 1.174357 1.195492 1.198905 1.207219 1.230899 1.234581 1.235205 1.255104 1.316303 1.327348 1.340092 1.342210 1.348624 1.356129 1.377104 1.387762 1.389084 1.396707 1.430510 1.430729 1.450597 1.450974 1.455448 1.460904 1.468725 1.478247 1.478787 1.485642 1.495614 1.496350 1.510471 1.518021 1.519911 1.538971 1.542196 1.549830 1.565440 1.568150 1.584882 1.599482 1.603756 1.617906 1.618246 1.648382 1.663067 1.671530 1.684229 1.709292 1.721095 1.736731 1.745321 1.765076 1.795117 1.797517 1.815075 1.842138 1.851390 1.877424 1.892409 1.919188 1.921002 1.936510 1.965171 1.972600 1.990947 2.021635 2.067601 2.144804 2.161636 2.190170 2.201188 2.228842 2.240643 2.254147 2.304595 2.324002 2.342235 2.368486 2.382589 2.390302 2.413773 2.426091 2.471458 2.504674 2.518814 2.550997 2.574214 2.596644 2.647112 2.655387 2.665103 2.681535 2.688770 2.713915 2.751214 2.753437 2.759673 2.781684 2.804311 2.828993 2.841397 2.858260 2.859418 2.894403 2.910309 2.910882 2.941973 2.946229 2.955298 2.959842 2.973658 2.985982 2.989335 2.991577 3.000158 3.000922 3.015785 3.026093 3.041255 3.043287 3.067886 3.080945 3.083086 3.089910 3.102658 3.110549 3.116253 3.117501 3.133503 3.139130 3.170048 3.194929 3.216361 3.222497 3.237234 3.239437 3.265631 3.267362 3.285286 3.287617 3.289212 3.315304 3.321844 3.336151 3.340850 3.357685 3.358725 3.383547 3.394026 3.401176 3.410514 3.439427 3.454767 3.465334 3.477270 3.514393 3.514887 3.526138 3.535934 3.555093 3.567578 3.571329 3.607202 3.618393 3.626904 3.640562 3.657878 3.668175 3.668934 3.675638 3.688039 3.698386 3.703671 3.734114 3.743712 3.750816 3.761132 3.777892 3.788319 3.814842 3.833195 3.853950 3.863320 3.870137 3.879527 3.902656 3.907976 3.913722 3.914275 3.930002 3.952494 3.967342 3.976761 3.991557 4.034171 4.073886 4.110517 4.114313 4.159728 4.165757 4.184029 4.232700 4.235211 4.264806 4.277390 4.290870 4.319404 4.340724 4.381398 4.413188 4.419789 4.463562 4.486034 4.495920 4.548213 4.573702 4.635908 4.638918 4.643695 4.669768 4.676171 4.680180 4.681887 4.686411 4.712600 4.721159 4.787941 4.795334 4.797810 4.797954 4.801586 4.802828 4.817689 4.824567 4.841694 4.854917 4.877101 4.897742 4.902234 4.922639 4.962605 4.982177 4.996315 5.032615 5.185420 5.216013 5.239369 5.304043 5.315717 5.364064 5.378735 5.522373 5.537368 5.611397 5.623086 5.633030 5.637913 5.668745 5.706048 5.712572 5.737768 5.761406 5.788484 5.837117 5.956768 6.185525 6.607173 6.662825 6.668168 6.712581 6.734311 6.810125 6.878032 6.891912 6.894203 6.901513 6.903379 6.922959 6.963394 6.980244 7.021474 7.031917 7.038134 7.076740 7.099305 7.117956 7.143703 7.198154 7.305457 7.370291 7.380947 7.469239 7.553672 7.753328 7.890372 8.024445 8.035487 8.211124 9.400953 9.441010 9.457675 9.500303 9.512353 9.527043 9.778877 9.838955 9.893353 9.993071 10.067047 10.151510 10.235850 10.281917 10.351703 10.442378 24.301640 24.676017 25.026235 25.088040 25.132068 25.265964 25.301622 25.377934 25.593334 25.749688 26.398829 26.594570 26.668335 67.719550 67.761214 67.797531 217.313196 137.073224 37.217649 37.217244 37.217586 15.982713 15.986810 15.986403 15.981306 15.980194 15.983180 15.981141 15.980121 15.981297 15.981125 21.648476 20.585095 20.585133 20.585467 3.587608 3.737585 3.662667 1.549875 1.660803 1.757335 1.850000 1.829691 1.768660 2.166931 1.850982 3.011988 2.586570 2.246051 1.606361 2.454471 2.439737 2.024047 2.813233 2.818868 1.675951 2.392332 2.100046 2.096932 1.960638 1.869650 1.306251 2.003133 1.980884 1.629936 1.343175 1.366491 1.337352 1.404746 2.088627 2.056995 2.050880 1.323879 0.124399 0.133994 1.479012 0.232933 0.640653 0.267645 0.202773 0.516666 0.216419 0.238469 0.285862 0.388425 0.349744 0.384589 0.432703 0.269164 0.370894 0.454034 0.324704 0.392312 0.479591 0.602811 0.392480 0.776460 0.830685 0.810025 0.347621 0.561770 0.415579 0.405058 0.735987 0.646331 0.368017 0.456916 0.579622 0.587806 0.537234 0.536334 0.770206 0.375806 0.721807 0.640419 0.598183 0.439944 1.248145 1.723308 0.830574 0.668901 0.645828 1.075175 0.848970 1.219456 0.768139 0.829443 1.369254 0.827171 1.234814 1.279822 1.156972 1.191199 0.833154 1.212989 1.334945 1.131979 1.190468 1.668022 0.825685 1.014043 1.028351 1.235785 1.253556 1.392358 1.572099 1.139926 1.779314 0.947170 0.893938 1.376305 1.176733 1.091987 1.405434 1.203540 1.171143 1.317128 1.352147 1.335764 1.351020 1.379060 1.786493 1.684772 1.317828 2.031031 1.704673 1.304652 1.829564 1.523009 2.045625 1.476387 1.791064 1.629724 1.428366 1.777891 1.518056 1.749320 1.417125 1.788914 1.931396 1.698056 1.356542 1.499931 1.640565 1.504048 1.931366 1.829637 1.584673 1.945493 1.490043 1.830532 1.494769 2.299747 1.967947 2.141925 1.908742 2.209834 1.809979 1.923310 1.671009 2.220193 2.099963 1.679063 1.698941 1.917243 2.001270 2.192677 1.802139 2.295759 1.981481 1.739804 1.989633 1.607093 1.813143 1.989106 1.780934 1.653406 2.047098 2.010792 1.924198 1.892498 1.805296 1.870661 3.114184 1.883743 2.336044 1.965108 2.232053 2.031432 2.060730 1.651260 1.622986 1.757007 2.237229 2.330166 2.256347 2.160562 2.219040 3.161207 2.494956 3.000919 2.420454 2.509344 2.668096 2.564012 2.627651 2.277159 3.250505 2.723612 3.323827 2.881901 2.988002 3.304098 2.925131 2.910492 2.764933 2.242297 2.904496 3.020931 3.014642 2.977907 3.067945 2.925557 2.274176 2.997657 3.544860 3.308655 3.396763 3.538743 3.314533 2.543376 3.008715 2.567489 3.140554 2.949648 3.112881 2.765723 3.620901 2.983701 3.703890 3.092850 4.335199 3.161302 4.164120 3.318711 3.673197 3.732911 4.028507 3.412869 3.612925 3.398641 3.886030 3.934282 3.894326 4.253437 3.675023 4.127670 4.013502 5.265604 7.079422 4.844492 4.692146 3.944202 7.836043 4.632741 4.552899 5.721118 5.782704 4.303225 5.758243 4.665033 4.887415 4.403445 4.478594 5.129740 4.228831 4.423995 4.304514 5.037347 4.336976 4.893898 4.234238 4.864704 4.369073 4.854313 4.305062 4.418833 4.698341 4.790725 4.341532 4.764137 4.373729 4.398663 4.578220 4.615305 4.371766 4.360270 4.407039 4.718835 5.054088 4.536432 4.502153 4.756737 4.640045 4.747241 4.678887 4.608081 4.356532 4.492610 4.333657 4.361187 4.636828 4.998927 4.545392 4.755257 4.541578 4.854383 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7.908856 8.429419 10.734996 8.197253 10.924366 8.472496 8.476266 8.915648 8.031366 10.183862 10.409386 15.164377 15.116273 15.029343 14.747041 8.335871 8.344223 8.942878 8.338684 11.186608 9.628545 10.881526 8.486545 11.774247 10.139748 8.524187 8.586035 9.173964 11.030110 9.085840 11.229442 9.046010 11.535932 9.153169 9.351334 9.528881 9.778084 13.248351 11.132675 12.666097 13.523052 13.765314 13.781891 13.805805 13.847908 13.843585 13.863217 14.054987 14.084551 14.133758 14.251764 14.312814 14.427435 36.884700 14.735883 14.698801 14.791829 60.342200 60.498913 60.675487 60.694709 60.742655 60.765073 60.783316 60.810848 60.972463 61.050150 43.902477 44.325996 44.494961 163.883814 163.872042 163.844050 553.064601 1.140083293616D+03 PT207081.700S 2025-12-28T18:12:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C C C C C C C C C F F F H H H H H Cl 0.074230 0.681557 -0.446160 0.618442 -0.045352 -0.765240 0.132418 0.391552 -0.159936 -0.391338 -0.209094 -0.219006 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