Gaussian 09 GINC-KIMIK2032 CBGUSER 000243766 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.53920959999994 0 1 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28303.inp" -scrdir="/scratch/" chk=000243766.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 19 19 19 14 14 14 14 12 12 12 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 2 2 2 2 0 0 0 0 0 0 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 6 7 7 8 9 9 9 11 13 12 14 14 14 10 11 8 10 16 11 12 13 10 12 13 14 15 1.705 1.3388 1.339 1.3388 1.3759 1.3463 1.3699 1.3921 1.0143 1.389 1.3454 1.3507 1.4502 1.4101 1.4382 1.531 1.0824 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 10 8 8 10 11 6 10 10 12 5 5 6 5 5 7 1 1 7 8 8 9 2 2 2 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 10 16 16 12 13 12 13 13 6 9 9 7 14 14 7 9 9 9 15 15 3 4 11 4 11 11 113.7379 110.6555 121.3307 128.0138 118.0859 108.5949 115.7825 105.0143 139.2032 129.8466 124.0592 106.0941 127.1181 118.1346 114.747 118.5794 120.2042 121.2164 109.6411 123.362 126.9969 104.4539 104.3915 115.1969 105.2876 113.1221 113.3608 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 11 11 10 10 10 16 8 8 16 16 12 12 11 11 6 6 12 12 13 13 10 10 13 13 10 10 12 12 5 5 5 7 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 11 11 8 8 10 10 10 10 11 11 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 6 9 7 14 13 13 5 9 5 9 5 14 1 9 9 15 5 6 5 6 1 7 1 7 8 15 8 15 2 3 4 2 3 4 -179.9797 0.0338 -0.0738 -179.857 -0.02 179.9886 -179.9901 -0.0017 0.0005 179.989 0.0607 179.8501 179.9716 -0.0022 0.0338 179.9972 0.0143 -179.975 -179.9897 0.021 179.9962 -0.0305 0.0021 179.9754 -0.034 -179.9957 179.9605 -0.0011 -2.2892 117.7664 -122.4501 177.9011 -62.0433 57.7403 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 3.00e-01 1.00e-07 1.00e-06 88 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22454 LenC2= 3820 LenP2D= 13283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.54D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00348 0.01323 0.01638 0.01722 0.01741 0.01769 0.01788 0.01956 0.02043 0.02139 0.02188 0.10413 0.10756 0.14044 0.15980 0.17606 0.23505 0.24260 0.24772 0.25000 0.25000 0.25000 0.25104 0.25699 0.27235 0.31678 0.34867 0.35731 0.36448 0.37943 0.43257 0.44550 0.45235 0.46653 0.47546 0.48172 0.51949 0.53092 0.54047 0.55580 0.57124 0.57611 RFO step: Lambda=-3.04376899D-06. 1 2 3 0.00234621 0.00000689 0.00000000 0.00000484 0.00000215 0.00000215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.41312 2.65003 2.67158 2.66943 2.57039 2.55535 2.64115 2.60133 1.92548 2.59825 2.52551 2.57118 2.73060 2.67614 2.70953 2.87863 2.05483 1.96705 1.96001 2.08529 2.23788 2.05791 1.84487 1.99478 1.83788 2.45052 2.24297 2.19391 1.84631 2.22685 2.05536 2.00096 2.06443 2.09289 2.12586 1.93571 2.08958 2.25789 1.87116 1.87147 1.96903 1.86658 1.93929 1.94133 -3.14076 0.00080 -0.00231 -3.13716 0.00053 -3.14142 3.14119 -0.00038 -0.00001 -3.14158 0.00230 3.13732 3.14124 -0.00059 -0.00046 3.14131 0.00054 -3.14108 -3.14148 0.00008 3.14071 -0.00065 -0.00023 -3.14158 0.00024 -3.14156 3.14122 -0.00058 -0.02361 2.07835 -2.12743 3.12386 -1.05737 1.02004 0.00029 -0.00091 -0.00038 -0.00022 -0.00018 -0.00010 -0.00013 -0.00002 0.00002 0.00009 -0.00048 -0.00010 -0.00003 0.00015 0.00002 0.00028 0.00001 0.00004 0.00004 -0.00005 0.00001 0.00000 -0.00003 -0.00003 -0.00008 0.00011 0.00005 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00009 -0.00014 0.00005 0.00007 0.00004 -0.00011 0.00009 0.00011 -0.00008 0.00012 -0.00011 -0.00011 -0.00002 -0.00002 0.00005 -0.00007 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00005 0.00006 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00006 0.00005 0.00005 -0.00004 -0.00005 -0.00005 0.00126 -0.00024 0.00015 0.00014 0.00014 0.00014 0.00040 -0.00018 -0.00004 0.00004 -0.00050 0.00013 0.00037 -0.00020 -0.00026 -0.00084 -0.00003 0.00013 -0.00002 -0.00024 0.00026 0.00008 -0.00014 -0.00038 -0.00006 0.00044 -0.00003 -0.00001 0.00004 -0.00029 -0.00013 0.00042 -0.00002 -0.00046 0.00048 0.00017 -0.00043 0.00026 0.00002 0.00001 0.00014 -0.00011 -0.00001 -0.00006 0.00006 0.00005 -0.00015 0.00017 0.00006 0.00002 -0.00005 -0.00004 -0.00001 0.00000 0.00016 -0.00015 -0.00007 -0.00006 -0.00006 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00001 -0.00001 0.00069 0.00080 0.00062 0.00096 0.00108 0.00089 0.00113 -0.00196 -0.00086 -0.00056 -0.00026 -0.00012 -0.00021 -0.00011 0.00003 0.00037 -0.00107 -0.00023 0.00015 0.00032 0.00000 0.00111 0.00004 0.00035 0.00014 -0.00030 0.00016 0.00008 -0.00014 -0.00024 -0.00027 0.00051 0.00017 -0.00017 0.00000 -0.00034 0.00017 0.00022 0.00048 -0.00081 0.00033 0.00027 0.00035 -0.00062 0.00040 0.00053 -0.00017 0.00045 -0.00055 -0.00057 -0.00139 -0.00143 0.00388 -0.00534 -0.00153 -0.00061 0.00106 0.00110 0.00004 0.00007 -0.00386 0.00512 0.00124 0.00109 0.00134 0.00089 -0.00073 -0.00077 -0.00020 -0.00024 0.00076 0.00091 -0.00005 0.00011 -0.00070 -0.00020 0.00006 0.00056 0.00616 0.00617 0.00600 -0.00187 -0.00186 -0.00203 0.00238 -0.00220 -0.00071 -0.00042 -0.00012 0.00002 0.00019 -0.00029 -0.00001 0.00041 -0.00157 -0.00010 0.00052 0.00012 -0.00026 0.00028 0.00001 0.00048 0.00012 -0.00055 0.00042 0.00016 -0.00028 -0.00062 -0.00033 0.00095 0.00014 -0.00019 0.00005 -0.00064 0.00002 0.00064 0.00046 -0.00127 0.00081 0.00044 -0.00008 -0.00036 0.00042 0.00054 -0.00003 0.00033 -0.00055 -0.00063 -0.00133 -0.00139 0.00373 -0.00517 -0.00147 -0.00059 0.00101 0.00106 0.00003 0.00008 -0.00369 0.00497 0.00117 0.00103 0.00128 0.00085 -0.00070 -0.00075 -0.00019 -0.00024 0.00074 0.00089 -0.00003 0.00011 -0.00067 -0.00019 0.00007 0.00055 0.00685 0.00697 0.00662 -0.00091 -0.00079 -0.00114 3.41551 2.64783 2.67087 2.66901 2.57027 2.55537 2.64134 2.60104 1.92546 2.59866 2.52394 2.57109 2.73113 2.67626 2.70927 2.87891 2.05484 1.96754 1.96014 2.08475 2.23830 2.05807 1.84458 1.99416 1.83755 2.45147 2.24311 2.19372 1.84635 2.22621 2.05538 2.00159 2.06489 2.09162 2.12667 1.93615 2.08950 2.25753 1.87158 1.87202 1.96900 1.86692 1.93873 1.94070 3.14110 -0.00058 0.00142 3.14085 -0.00094 3.14118 -3.14099 0.00068 0.00002 -3.14150 -0.00140 -3.14089 -3.14077 0.00044 0.00082 -3.14102 -0.00016 3.14136 3.14151 -0.00016 3.14145 0.00024 -0.00026 -3.14147 -0.00043 3.14144 3.14128 -0.00003 -0.01676 2.08532 -2.12081 3.12295 -1.05816 1.01890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000906 0.000147 0.009698 0.002346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.855926e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 5 6 6 6 7 7 8 9 9 9 11 13 12 14 14 14 10 11 8 10 16 11 12 13 10 12 13 14 15 1.8061 1.4023 1.4137 1.4126 1.3602 1.3522 1.3976 1.3766 1.0189 1.3749 1.3364 1.3606 1.445 1.4162 1.4338 1.5233 1.0874 -DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 10 8 8 10 11 6 10 10 12 5 5 6 5 5 7 1 1 7 8 8 9 2 2 2 3 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 11 10 16 16 12 13 12 13 13 6 9 9 7 14 14 7 9 9 9 15 15 3 4 11 4 11 11 112.7037 112.3004 119.4786 128.221 117.9095 105.7032 114.2927 105.3028 140.4045 128.5127 125.7017 105.7856 127.5894 117.7633 114.6463 118.2832 119.9139 121.8029 110.9079 119.7243 129.3678 107.2094 107.2275 112.8174 106.9473 111.1129 111.23 -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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 10 10 10 16 8 8 16 16 12 12 11 11 6 6 12 12 13 13 10 10 13 13 10 10 12 12 5 5 5 7 7 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 10 10 11 11 8 8 10 10 10 10 11 11 12 12 13 13 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 6 9 7 14 13 13 5 9 5 9 5 14 1 9 9 15 5 6 5 6 1 7 1 7 8 15 8 15 2 3 4 2 3 180.0476 0.0459 -0.1325 180.2538 0.0302 180.0098 -180.0231 -0.0217 -0.0005 -179.999 0.1316 -180.2445 -180.0204 -0.0339 -0.0264 -180.0159 0.031 180.0296 180.0062 0.0048 179.9493 -0.037 -0.0132 -179.9995 0.0138 180.0022 179.9784 -0.0333 -1.3527 119.0804 -121.8928 178.9841 -60.5828 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.53920959999994 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.272162 0.000000 5.353452 2.116674 0.000000 5.315781 2.115597 2.128477 0.000000 4.541664 2.736316 3.396003 3.428943 0.000000 4.971779 5.152936 5.793518 5.829414 2.507128 0.000000 2.629111 3.648090 2.934531 2.904061 2.449251 4.111208 0.000000 4.687805 6.342718 6.720609 6.746743 3.614963 1.369890 4.597146 0.000000 2.704574 5.021610 4.918173 4.922341 2.496301 2.271660 2.401088 2.280077 0.000000 4.015922 4.110019 4.520277 4.546076 1.375942 1.392088 2.742610 2.271540 1.450243 0.000000 3.916342 2.425207 2.397233 2.400315 1.346294 3.631907 1.389013 4.501713 2.730280 2.279720 0.000000 1.705041 4.765744 4.196345 4.176818 2.837148 3.577409 1.345448 3.683907 1.410115 2.422933 2.345052 0.000000 3.398833 6.301052 6.312301 6.322303 3.622375 2.209330 3.819025 1.350732 1.438179 2.291771 4.120041 2.669700 0.000000 5.079455 1.338848 1.338985 1.338752 2.469856 4.965180 2.460406 5.964203 4.259144 3.699383 1.530965 3.706235 5.649875 0.000000 3.329992 7.266749 7.104157 7.106444 4.642016 3.244710 4.451180 2.145689 2.261276 3.347892 4.988421 3.157532 1.082370 6.513798 0.000000 5.969105 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0.03054 0.00331 -0.04505 0.00458 0.08248 0.00503 0.00020 -0.00112 0.00390 0.00639 0.00434 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97497 1.00890 1.10123 0.90202 1.80173 1.78539 1.80122 0.22653 0.22788 0.22719 0.92008 0.71173 0.90636 0.87883 0.54046 0.91923 1.13096 0.86125 1.03120 0.88939 1.37028 1.16167 1.41413 0.45557 0.30927 0.49353 1.13096 0.86127 1.02972 0.89668 1.34828 1.37224 1.22485 0.44331 0.46059 0.35569 1.13096 0.86127 1.02978 0.89632 1.34504 1.36036 1.24005 0.44055 0.45113 0.36677 1.15974 0.83030 0.88786 0.75489 0.94668 1.12731 0.85250 -0.06144 0.19832 0.27430 1.15920 0.83103 0.83738 0.73573 0.92402 1.01674 1.14944 0.09816 0.20468 0.41856 1.15973 0.83032 0.88635 0.73720 1.02054 1.05151 0.86029 0.00265 0.09598 0.27615 1.16003 0.83010 0.91380 0.78561 0.99919 0.96579 0.86430 0.13208 0.03340 0.28018 1.17427 0.81403 0.75664 0.37563 0.92038 0.89755 0.82797 -0.10841 -0.13477 0.23886 1.17433 0.81407 0.77090 0.26593 0.86835 0.87835 0.82569 -0.04533 0.13454 0.19579 1.17436 0.81423 0.77850 0.35788 0.89631 0.85306 0.81316 -0.00009 0.22833 0.22729 1.17433 0.81398 0.75833 0.61740 0.91382 0.86651 0.80510 0.14083 0.00436 0.22192 1.17434 0.81413 0.76317 0.54880 0.92896 0.87480 0.80802 0.14853 0.11166 0.21302 1.17463 0.81383 0.82616 0.22941 0.92699 0.72374 0.72890 0.11550 0.06849 0.06047 0.50945 0.19989 0.48337 0.15407 4.4724 1.1622 -0.0008 4.6210 -93.6275 -80.9248 -84.9203 -1.3192 0.0014 -0.0158 -7.1366 5.5661 1.5706 -1.3192 0.0014 -0.0158 -32.3697 85.8800 -0.3104 13.3733 0.7466 -0.0468 -13.2771 21.0509 -0.4649 -0.1173 -2561.5371 -1111.6925 -145.5366 -36.8647 1.2321 122.0829 1.8631 0.1726 2.6174 -595.5482 -443.5743 -230.3279 0.9072 0.3756 20.2545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.53920959999994 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.368587 0.000000 5.366114 2.266788 0.000000 5.346664 2.266132 2.271199 0.000000 4.633051 2.698890 3.434195 3.454146 0.000000 5.043116 5.061589 5.774725 5.798278 2.465135 0.000000 2.708453 3.665361 2.910811 2.894113 2.446885 4.076395 0.000000 4.791830 6.309258 6.743133 6.761654 3.625097 1.397637 4.620377 0.000000 2.796207 5.005827 4.911668 4.916978 2.496398 2.250579 2.405484 2.302067 0.000000 4.096949 4.057796 4.517162 4.534367 1.360193 1.376566 2.720956 2.304008 1.444974 0.000000 3.989103 2.437993 2.422926 2.423695 1.352232 3.592672 1.374937 4.516532 2.726350 2.257979 0.000000 1.806148 4.759643 4.158468 4.149532 2.827475 3.551090 1.336441 3.713279 1.416151 2.403565 2.323086 0.000000 3.483225 6.264974 6.298993 6.308395 3.610731 2.198642 3.821478 1.360611 1.433821 2.288535 4.109505 2.681529 0.000000 5.135415 1.402335 1.413739 1.412600 2.463340 4.915821 2.440851 5.968667 4.247820 3.669574 1.523306 3.678180 5.631313 0.000000 3.445065 7.262432 7.118120 7.123561 4.650013 3.229932 4.496178 2.121501 2.283870 3.356623 5.008784 3.215365 1.087368 6.528052 0.000000 6.045912 5.174910 6.198789 6.228276 2.866109 1.018918 4.865411 2.095986 3.249711 2.160718 4.156342 4.495218 3.157015 5.300008 4.134063 0.000000 0.8849333 0.4352639 0.3092559 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22454 LenC2= 3816 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1207.29541389501 -1207.28414263272 0.011271262292 -1207.46334867324 -0.179206040522 -1207.46187301841 0.001475654835 -1207.47514025718 -0.013267238771 -1207.47609180259 -0.000951545409 -1207.47615102639 -0.000059223798 -1207.47616798007 -0.000016953686 -1207.47617018703 -0.000002206963 -1207.47617684329 -0.000006656260 -1207.47617694318 -0.000000099887 -1207.47617688751 0.000000055667 -1207.47617701927 -0.000000131755 -1207.47617703127 -0.000000011997 -1207.47617703159 -0.000000000322 -1207.47617703160 -0.000000000010 -1207.47617703161 -0.000000000016 -1207.47617703 17 1.203810409519e+03 -4.823752905190e+03 1.425727435602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 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. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.75959542e+00 4.57234376e-01 -3.15099672e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 7 7 7 7 6 6 6 6 6 6 1 1 0.015162789 -0.043197475 0.000146531 -0.003810279 0.068387914 0.002137169 -0.014836931 -0.033771791 -0.062055054 -0.015195539 -0.037826105 0.059146170 0.012713525 0.007412507 0.000001926 -0.022914301 -0.017318674 0.000098152 -0.006696131 0.008450735 -0.000050678 0.029917180 0.005332690 -0.000017552 0.004122242 0.015453015 -0.000035680 -0.013286004 -0.004473970 -0.000016651 0.008586093 -0.011023519 0.000249306 -0.021200024 0.036588569 -0.000086878 -0.016458952 -0.001440467 -0.000035628 0.035727838 0.001576277 0.000556342 0.006317460 0.002070476 -0.000016209 0.001851036 0.003779817 -0.000021265 0.068387914 0.022029671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1207.49747843974 -1207.49752479787 -0.000046358130 -1207.49751622393 0.000008573938 -1207.49752722103 -0.000010997097 -1207.49752761070 -0.000000389673 -1207.49752763161 -0.000000020907 -1207.49752764297 -0.000000011360 -1207.49752764339 -0.000000000420 -1207.49752764343 -0.000000000045 -1207.49752764348 -0.000000000053 -1207.49752764 10 1.203141268446e+03 -4.800737333724e+03 1.414709874869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491436. IVT= 89718 IEndB= 89718 NGot= 939524096 MDV= 871823373 LenX= 871823373 LenY= 871799828 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. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/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 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 -100.743783 -24.315843 -24.312596 -24.312411 -14.122420 -14.089691 -14.071364 -14.063533 -10.169269 -10.055035 -10.039795 -10.036890 -9.983815 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S 0.74386 1.22397 0.97527 1.00928 1.10072 0.90999 1.80147 1.78395 1.80144 0.22699 0.22860 0.22754 0.91151 0.68560 0.90486 0.90432 0.57984 0.94198 1.13104 0.86120 1.03408 0.90622 1.38805 1.11355 1.40706 0.47013 0.32666 0.49741 1.13105 0.86122 1.03270 0.91334 1.36052 1.35194 1.19234 0.46124 0.46653 0.37671 1.13104 0.86122 1.03273 0.91309 1.35842 1.34377 1.20296 0.45926 0.46141 0.38237 1.15975 0.83027 0.89022 0.75587 0.94968 1.12323 0.85409 -0.06783 0.19821 0.27054 1.15921 0.83102 0.83662 0.74408 0.92255 1.01544 1.14623 0.09844 0.21739 0.42057 1.15969 0.83034 0.88594 0.72714 1.03122 1.05024 0.86533 -0.00807 0.07977 0.27410 1.16016 0.82996 0.92364 0.80648 0.96660 0.96164 0.86204 0.12835 0.04553 0.28368 1.17426 0.81403 0.75752 0.37434 0.92001 0.89495 0.83241 -0.12462 -0.15310 0.23660 1.17430 0.81406 0.77333 0.24010 0.87618 0.88644 0.82763 -0.05732 0.13935 0.19320 1.17434 0.81423 0.77979 0.33675 0.89630 0.85629 0.81769 -0.03843 0.23210 0.22741 1.17443 0.81400 0.75062 0.67576 0.90612 0.83357 0.79044 0.14735 0.00347 0.21533 1.17436 0.81411 0.76454 0.55865 0.93203 0.87124 0.80053 0.15137 0.10411 0.21258 1.17486 0.81375 0.81686 0.33481 0.89756 0.69156 0.69752 0.11131 0.06328 0.05895 0.50729 0.20126 0.48176 0.15470 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F F F N N N N C C C C C C H H 0.038822 -0.135412 -0.147587 -0.146267 0.035956 -0.391543 0.104306 0.031904 0.273617 0.132757 -0.096480 -0.311087 -0.383509 0.339538 0.291448 0.363536 0.00000 1.72000978e+00 6.04627298e-01 1.76539328e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3718 1.5368 0.0045 4.6341 -93.2058 -82.5878 -85.2443 -0.9433 -0.0172 -0.0015 -6.1932 4.4248 1.7683 -0.9433 -0.0172 -0.0015 -29.3346 91.2365 -0.1425 10.5190 3.0430 0.0055 -12.8773 22.3566 -0.2625 -0.0368 -2521.4532 -1175.4516 -154.9628 -32.3154 0.8927 128.8942 0.8190 0.4545 1.1627 -607.9984 -443.4952 -241.6747 0.5133 0.3434 22.2806 0 -1207.4975276 6.467E-9 2.942E-4 -4.604462,3.2897535,1.3147085,-0.701332,-0.0128104,-0.0011362 C01 [X(C6H2Cl1F3N4)] 1.7200098 0.6046273 0.0017654 @ 0.000163290 -0.000252036 -0.000006121 0.000336199 -0.000843944 -0.000028471 0.000231832 0.000147326 0.000280630 0.000172488 0.000081217 -0.000144797 0.000131916 -0.000182286 0.000113175 0.000070418 -0.000148301 0.000039243 0.000510719 -0.000144182 0.000108264 -0.000087408 -0.000000368 -0.000066619 0.000148992 -0.000100315 -0.000030550 -0.000121973 0.000111441 0.000022016 0.000283067 0.000150206 -0.000356830 -0.000835271 0.000281643 0.000021687 0.000032232 0.000297407 0.000034103 -0.001024028 0.000644557 -0.000001999 -0.000040755 -0.000059162 0.000008230 0.000028283 0.000016798 0.000008039 220.53920959999994 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000243766 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H2ClF3N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.53920959999994 0 1 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29219.inp" -scrdir="/scratch/" chk=000243766-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000243766 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 19 19 19 14 14 14 14 12 12 12 12 12 12 1 1 34.9688527 18.9984033 18.9984033 18.9984033 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 1 1 1 2 2 2 2 0 0 0 0 0 0 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000992 0.000308 0.028331 0.008836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.934333e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.3886787374 152 356 152 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.53920959999994 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.368587 0.000000 5.366114 2.266788 0.000000 5.346664 2.266132 2.271198 0.000000 4.633050 2.698890 3.434194 3.454146 0.000000 5.043116 5.061589 5.774725 5.798278 2.465135 0.000000 2.708452 3.665362 2.910812 2.894113 2.446885 4.076396 0.000000 4.791830 6.309258 6.743133 6.761654 3.625097 1.397638 4.620377 0.000000 2.796207 5.005828 4.911668 4.916978 2.496397 2.250579 2.405485 2.302067 0.000000 4.096948 4.057796 4.517162 4.534367 1.360192 1.376566 2.720956 2.304008 1.444974 0.000000 3.989103 2.437993 2.422927 2.423695 1.352232 3.592671 1.374938 4.516531 2.726350 2.257978 0.000000 1.806148 4.759643 4.158468 4.149532 2.827474 3.551089 1.336441 3.713278 1.416152 2.403565 2.323085 0.000000 3.483224 6.264974 6.298993 6.308395 3.610731 2.198642 3.821478 1.360611 1.433821 2.288535 4.109505 2.681529 0.000000 5.135415 1.402335 1.413738 1.412600 2.463340 4.915821 2.440851 5.968667 4.247820 3.669574 1.523306 3.678180 5.631313 0.000000 3.445065 7.262432 7.118120 7.123561 4.650012 3.229932 4.496178 2.121500 2.283869 3.356623 5.008784 3.215365 1.087367 6.528052 0.000000 6.045911 5.174911 6.198789 6.228276 2.866109 1.018917 4.865411 2.095985 3.249710 2.160718 4.156341 4.495218 3.157014 5.300009 4.134062 0.000000 C6H2ClF3N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.53920959999994 AuxInfo=1/0/N:13,9,12,10,11,14,1,2,3,4,8,7,5,6/E:(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,11.2,12.2,13.2/rA:16ClFFFN2NN2N2C3C3C3C3C3CHH/rB:;;;;;;s6;;s5s6s9;s5s7;s1s7s9;s8s9;s2s3s4s11;s13;s6;/rC:;;;;;;;;;;;;;;;; 0.8849334 0.4352640 0.3092559 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 22454 LenC2= 3816 LenP2D= 13248. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.52D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 148 148 148 148 148 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1207.31055202575 -1207.27385396837 0.036698057378 -1207.48965937609 -0.215805407718 -1207.48368865483 0.005970721256 -1207.49606893754 -0.012380282708 -1207.49742875581 -0.001359818272 -1207.49748272218 -0.000053966372 -1207.49749414674 -0.000011424555 -1207.49749595705 -0.000001810312 -1207.49753617763 -0.000040220584 -1207.49753623641 -0.000000058778 -1207.49753618151 0.000000054901 -1207.49753639982 -0.000000218310 -1207.49753641585 -0.000000016023 -1207.49753641682 -0.000000000972 -1207.49753641686 -0.000000000040 -1207.49753641688 -0.000000000024 -1207.49753641688 0.000000000003 -1207.49753642 18 1.203141458375e+03 -4.800737949176e+03 1.414710275647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491680. IVT= 89962 IEndB= 89962 NGot= 939524096 MDV= 871823129 LenX= 871823129 LenY= 871799584 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. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. MDV= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69406855. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.05D-14 1.96D-09 XBig12= 3.34D+02 1.28D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.05D-14 1.96D-09 XBig12= 1.41D+02 2.12D+00. 48 vectors produced by pass 2 Test12= 1.05D-14 1.96D-09 XBig12= 9.44D-01 2.05D-01. 48 vectors produced by pass 3 Test12= 1.05D-14 1.96D-09 XBig12= 2.09D-03 7.02D-03. 48 vectors produced by pass 4 Test12= 1.05D-14 1.96D-09 XBig12= 1.07D-06 1.29D-04. 19 vectors produced by pass 5 Test12= 1.05D-14 1.96D-09 XBig12= 1.63D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.96D-09 XBig12= 2.67D-14 2.30D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.464 -2.574 123.950 0.050 0.002 46.663 267.677 -12.675 290.709 0.199 -0.009 75.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.500S 2018-01-20T09:29:38.000+01:00 -100.74376 -24.31585 -24.31260 -24.31242 -14.12242 -14.08968 -14.07136 -14.06352 -10.16927 -10.05502 -10.03979 -10.03688 -9.98381 -9.98314 -9.22259 -7.04850 -7.03512 -7.03365 -1.20150 -1.12484 -1.12117 -1.02319 -0.97344 -0.89489 -0.82155 -0.80799 -0.77832 -0.71132 -0.65565 -0.61862 -0.60873 -0.57605 -0.54305 -0.52896 -0.51944 -0.49881 -0.49385 -0.46914 -0.44889 -0.42250 -0.41618 -0.39712 -0.39687 -0.37518 -0.36796 -0.36710 -0.36159 -0.35188 -0.31255 -0.30859 -0.30618 -0.29602 -0.28964 -0.27140 -0.26289 -0.14057 -0.10437 -0.05758 -0.05013 0.01949 0.02764 0.03028 0.04000 0.06870 0.08245 0.09329 0.10547 0.13895 0.14546 0.16242 0.19400 0.20530 0.20653 0.22497 0.23050 0.25029 0.26700 0.28653 0.29462 0.29729 0.30531 0.30656 0.33522 0.34650 0.35748 0.37629 0.38736 0.39774 0.39879 0.41224 0.42663 0.45716 0.47895 0.48065 0.51299 0.53054 0.53117 0.54505 0.56292 0.59209 0.63005 0.63566 0.65753 0.66286 0.67200 0.69626 0.73296 0.73899 0.75907 0.76526 0.78516 0.79188 0.84905 0.87419 0.90799 0.91922 0.94345 0.95548 0.97320 1.01588 1.02714 1.06726 1.07743 1.12554 1.13254 1.15880 1.20032 1.29528 1.38604 1.42495 1.42869 1.76591 1.86740 2.19255 5.84040 5.86688 5.87570 8.80838 22.22570 22.34187 22.45473 22.49557 22.53343 22.63711 31.37452 31.43165 31.46348 31.49141 52.88907 52.92797 53.05382 217.71539 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl F F F N N N N C C C C C C H H 0.038772 -0.135390 -0.147574 -0.146259 0.035794 -0.391619 0.104315 0.031893 0.273583 0.133084 -0.096503 -0.311093 -0.383448 0.339472 0.291445 0.363527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl F F F N N N N C C C C C C 0.038772 -0.135390 -0.147574 -0.146259 0.035794 -0.028091 0.104315 0.031893 0.273583 0.133084 -0.096503 -0.311093 -0.092003 0.339472 0.00000 1.61568237e+00 -8.44794464e-01 -4.26770201e-03 1.31464137e+02 -2.57352934e+00 1.23950402e+02 4.98381266e-02 2.45019897e-03 4.66627705e+01 -4.1331 -0.0011 -0.0004 0.0017 5.2152 7.7747 24.7748 83.4310 130.0901 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0237 83.4286 130.0900 133.2060 195.0481 214.8058 263.1373 288.2228 301.1486 375.6579 395.0589 464.8093 480.0789 539.8163 594.0747 595.4736 633.6224 636.3665 671.6257 716.4241 746.9981 799.8927 807.0103 852.7879 900.2968 961.0447 1010.8956 1029.0325 1054.0858 1076.3611 1190.9045 1235.9021 1278.6452 1304.1963 1350.8698 1373.1640 1401.6697 1441.3692 1515.3663 1579.5542 3243.7337 3609.3704 17.6075 9.9697 7.6682 18.2670 11.1195 11.4511 10.1551 13.6110 17.1694 11.2843 15.2874 10.1586 15.8751 10.7811 7.7487 12.4340 14.1098 7.4047 1.1884 7.8602 11.8651 4.0889 12.7978 1.6337 5.4059 5.8398 13.0316 5.5251 11.8118 9.1846 2.0735 4.2265 4.3946 5.3153 4.0856 5.6284 3.5968 9.5380 5.4454 9.3387 1.0988 1.0831 0.0060 0.0409 0.0765 0.1910 0.2492 0.3113 0.4143 0.6662 0.9174 0.9382 1.4057 1.2931 2.1557 1.8510 1.6112 2.5977 3.3376 1.7667 0.3158 2.3770 3.9009 1.5414 4.9107 0.7000 2.5816 3.1778 7.8462 3.4471 7.7325 6.2694 1.7327 3.8036 4.2332 5.3267 4.3927 6.2529 4.1635 11.6751 7.3674 13.7279 6.8120 8.3132 0.0011 0.1599 0.0646 0.1990 0.1355 0.0285 0.0178 3.5775 2.0414 0.0051 6.6256 2.1809 2.3656 2.8295 1.3062 28.5894 12.9037 3.7298 120.9960 1.0581 1.4136 16.7218 92.4981 21.5109 80.4817 38.6376 241.9699 15.9691 169.0094 212.5465 7.8407 68.8792 119.8024 8.9818 85.0609 102.3327 1.9545 16.9568 131.6916 84.0230 1.5028 129.7060 17 9 9 9 7 7 7 7 6 6 6 6 6 6 1 1 0.00 0.00 0.20 0.00 -0.01 0.47 -0.04 0.44 -0.27 0.04 -0.43 -0.29 0.00 0.00 -0.06 0.00 0.00 -0.19 0.00 0.00 0.12 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.27 0.00 0.00 0.03 -0.01 0.00 0.16 0.27 0.03 0.08 -0.26 -0.03 0.08 0.00 0.00 -0.35 0.00 0.00 -0.08 0.00 0.00 -0.21 0.00 0.00 0.26 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 -0.27 0.00 0.00 -0.07 0.00 0.00 0.32 0.00 0.00 -0.02 0.00 0.00 0.57 0.00 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 0.01 0.10 0.00 0.00 -0.10 -0.01 0.00 0.00 0.00 0.16 0.00 0.00 0.27 0.00 0.00 -0.27 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.23 0.00 0.00 -0.29 0.00 0.00 -0.04 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