Gaussian 09 GINC-KIMIK2025 CBGUSER 000283527 EM64L-G09RevD.01 27-Mar-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 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2934.inp" -scrdir="/scratch/" chk=000283527.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 000283527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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 R18 R19 R20 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 12 11 8 5 7 15 6 8 16 6 9 10 8 13 14 11 17 12 18 12 19 1.7265 1.2153 1.4206 1.4841 1.0232 1.4258 1.4033 1.0213 1.4296 1.4021 1.3986 1.5243 1.1165 1.1207 1.3978 1.0891 1.4003 1.0899 1.3926 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 6 6 8 3 3 6 4 4 5 3 3 3 8 8 13 2 2 4 5 5 11 6 6 12 1 1 9 10 10 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 15 15 8 16 16 6 9 9 5 10 10 8 13 14 13 14 14 4 7 7 11 17 17 12 18 18 9 12 12 11 19 19 116.4863 114.6975 111.9595 122.4539 118.651 118.7748 119.6459 120.7616 119.3038 118.9768 120.6131 120.41 113.0559 113.4907 107.37 107.9356 108.0939 106.5759 119.5412 123.022 117.3563 118.7063 121.0239 120.2629 120.0285 120.5162 119.4552 118.4002 118.9525 122.6467 118.9012 120.26 120.8388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 15 15 5 5 5 15 15 15 8 8 16 16 6 6 16 16 3 3 9 9 3 3 6 6 4 4 5 5 3 3 13 13 14 14 5 5 17 17 6 6 18 18 1 1 9 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 6 9 6 9 8 13 14 8 13 14 5 10 5 10 2 7 2 7 4 10 4 10 11 17 11 17 12 18 12 18 2 4 2 4 2 4 1 12 1 12 11 19 11 19 10 19 10 19 -31.2367 154.9779 -164.7899 21.4246 41.173 -82.1879 160.3036 175.9423 52.5814 -64.9271 6.459 -173.4273 -169.5026 10.6112 -177.7462 5.4158 -1.7895 -178.6274 6.6862 -173.4273 -179.4373 0.4492 173.0841 -5.9623 -0.7224 -179.7687 179.9128 -0.2241 0.0282 179.8913 154.8109 -28.4702 -78.812 97.9069 36.0992 -147.1819 -179.7325 0.5502 -0.6786 179.6041 -0.2166 179.7611 179.9188 -0.1034 -179.7905 0.2319 -0.0747 179.9477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3783 LenP2D= 13356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.80D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00770 0.01343 0.01486 0.01639 0.01720 0.01796 0.02086 0.02091 0.02096 0.02132 0.02142 0.02158 0.03062 0.04751 0.06614 0.09957 0.11251 0.15053 0.15975 0.15999 0.16002 0.16046 0.20822 0.22267 0.22799 0.23988 0.24279 0.24619 0.25006 0.26410 0.29392 0.29505 0.31601 0.31931 0.32883 0.34834 0.34882 0.35066 0.38176 0.40139 0.41383 0.41761 0.43714 0.43989 0.44146 0.44452 0.45995 0.46868 0.48970 0.94220 RFO step: Lambda=-6.74728947D-06. 1 2 3 0.00246104 0.00000606 0.00000000 0.00013742 0.00013735 0.00013735 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 A32 A33 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 3.45785 2.38993 2.63965 2.77851 1.92708 2.68712 2.62236 1.93554 2.70286 2.67965 2.66150 2.90251 2.10652 2.08325 2.65704 2.06785 2.67346 2.07180 2.65793 2.06366 2.11591 2.06360 2.05138 2.18951 2.07466 2.01889 2.06284 2.14332 2.07638 2.05570 2.12390 2.10261 1.95952 1.96717 1.92245 1.86859 1.86664 1.87449 2.13650 2.12989 2.01564 2.07766 2.10243 2.10308 2.10818 2.09112 2.08381 2.06261 2.07639 2.14415 2.05720 2.11292 2.11306 -0.41995 2.76057 3.07185 -0.03082 0.64774 -1.46422 2.72589 -2.84170 1.32953 -0.76355 0.20340 -2.98541 -2.95622 0.13817 3.14120 0.05042 0.01711 -3.07366 -0.02262 -3.11761 3.08158 -0.01341 3.09974 -0.03706 -0.00264 -3.13944 -3.07518 0.05244 0.01795 -3.13761 2.74794 -0.44426 -1.36751 1.72348 0.63736 -2.55485 -3.13612 0.01490 0.00068 -3.13149 -0.00604 3.13346 -3.13372 0.00578 3.14052 0.00102 -0.01057 3.13311 -0.00094 -0.00123 0.00007 0.00003 -0.00004 0.00016 0.00051 -0.00005 -0.00030 -0.00006 0.00008 -0.00010 -0.00004 0.00004 0.00039 0.00008 0.00013 0.00001 0.00024 0.00008 0.00003 -0.00009 0.00007 0.00008 -0.00007 0.00000 -0.00006 -0.00006 0.00012 0.00010 -0.00003 -0.00007 0.00024 -0.00006 0.00001 -0.00008 -0.00011 -0.00002 0.00018 0.00016 -0.00034 0.00024 -0.00009 -0.00014 0.00002 0.00000 -0.00002 0.00025 0.00026 -0.00051 0.00020 -0.00011 -0.00009 0.00007 0.00007 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00000 -0.00003 0.00003 -0.00009 -0.00005 -0.00001 0.00003 0.00010 0.00002 0.00002 -0.00006 0.00005 0.00001 0.00004 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00006 0.00001 0.00009 -0.00011 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00332 -0.00176 0.00146 0.00046 0.00044 0.00070 0.00215 -0.00015 0.00009 -0.00015 -0.00015 -0.00017 -0.00016 0.00022 0.00084 0.00001 0.00008 0.00006 0.00025 0.00009 -0.00022 -0.00019 -0.00050 0.00000 -0.00084 0.00095 0.00067 -0.00044 -0.00021 0.00047 -0.00063 0.00020 0.00170 -0.00044 -0.00054 0.00068 0.00005 -0.00153 0.00002 0.00050 -0.00038 0.00062 -0.00024 -0.00037 -0.00023 0.00020 0.00002 0.00061 0.00048 -0.00108 0.00070 -0.00053 -0.00017 0.00272 0.00193 -0.00143 -0.00221 -0.00380 -0.00562 -0.00300 0.00044 -0.00138 0.00123 -0.00478 -0.00372 0.00193 0.00299 0.00451 0.00311 -0.00198 -0.00338 0.00177 0.00075 0.00251 0.00149 -0.00050 -0.00145 -0.00132 -0.00226 -0.00137 -0.00193 -0.00028 -0.00084 -0.00061 0.00077 0.00042 0.00180 -0.00099 0.00039 0.00018 -0.00004 0.00112 0.00091 -0.00105 -0.00025 -0.00050 0.00031 0.00101 0.00020 0.00123 0.00042 -0.00149 -0.00046 -0.00107 -0.00034 -0.00055 -0.00018 -0.00053 0.00000 -0.00100 -0.00021 0.00023 -0.00033 0.00000 0.00011 0.00020 0.00023 0.00014 -0.00006 0.00031 0.00019 0.00086 -0.00050 0.00084 0.00058 0.00013 -0.00069 -0.00038 -0.00020 0.00053 0.00051 0.00021 -0.00068 0.00069 -0.00005 0.00092 -0.00106 -0.00068 0.00008 0.00046 0.00038 -0.00085 0.00072 -0.00020 -0.00052 0.00021 -0.00006 -0.00014 0.00061 0.00081 -0.00143 0.00063 -0.00027 -0.00036 0.00199 0.00331 -0.00205 -0.00073 -0.00222 -0.00131 -0.00201 0.00154 0.00245 0.00175 -0.00266 -0.00180 -0.00136 -0.00050 0.00175 0.00205 0.00048 0.00078 0.00051 -0.00037 -0.00077 -0.00165 0.00007 -0.00045 0.00141 0.00089 -0.00075 -0.00019 0.00017 0.00074 0.00086 0.00057 0.00050 0.00020 -0.00024 -0.00054 -0.00040 0.00030 0.00012 0.00082 0.00150 -0.00040 0.00094 -0.00096 -0.00105 0.00085 -0.00176 0.00015 -0.00480 -0.00222 0.00031 0.00002 -0.00011 0.00061 0.00171 -0.00015 -0.00093 -0.00037 0.00008 -0.00050 -0.00016 0.00033 0.00105 0.00025 0.00024 0.00000 0.00058 0.00028 0.00099 0.00021 0.00121 0.00064 -0.00076 0.00021 0.00011 -0.00051 0.00038 0.00096 -0.00039 -0.00050 0.00220 -0.00048 0.00047 -0.00032 -0.00057 -0.00147 0.00045 0.00085 -0.00125 0.00131 -0.00043 -0.00088 -0.00002 0.00014 -0.00012 0.00122 0.00129 -0.00251 0.00134 -0.00081 -0.00053 0.00467 0.00518 -0.00344 -0.00293 -0.00598 -0.00683 -0.00496 0.00188 0.00104 0.00290 -0.00747 -0.00556 0.00058 0.00249 0.00633 0.00520 -0.00149 -0.00261 0.00222 0.00033 0.00171 -0.00017 -0.00043 -0.00189 0.00009 -0.00138 -0.00211 -0.00210 -0.00011 -0.00011 0.00032 0.00142 0.00091 0.00202 -0.00121 -0.00010 -0.00023 0.00026 0.00124 0.00173 0.00046 -0.00064 0.00045 -0.00065 -0.00004 0.00106 -0.00053 0.00057 3.45305 2.38771 2.63996 2.77854 1.92698 2.68773 2.62407 1.93539 2.70193 2.67928 2.66158 2.90201 2.10636 2.08358 2.65809 2.06810 2.67370 2.07180 2.65850 2.06394 2.11689 2.06381 2.05259 2.19015 2.07389 2.01910 2.06295 2.14282 2.07676 2.05666 2.12351 2.10211 1.96172 1.96669 1.92291 1.86827 1.86607 1.87301 2.13695 2.13074 2.01439 2.07898 2.10201 2.10220 2.10816 2.09126 2.08369 2.06383 2.07768 2.14164 2.05854 2.11211 2.11252 -0.41528 2.76574 3.06841 -0.03375 0.64176 -1.47104 2.72093 -2.83982 1.33056 -0.76065 0.19593 -2.99097 -2.95564 0.14065 -3.13566 0.05563 0.01563 -3.07627 -0.02040 -3.11727 3.08329 -0.01358 3.09932 -0.03895 -0.00255 -3.14081 -3.07728 0.05034 0.01784 -3.13772 2.74826 -0.44284 -1.36659 1.72550 0.63615 -2.55494 -3.13634 0.01516 0.00192 -3.12976 -0.00559 3.13282 -3.13327 0.00513 3.14048 0.00208 -0.01110 3.13369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001229 0.000198 0.009629 0.002460 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.670001e-06 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 2 3 3 3 4 4 4 5 5 6 7 7 7 9 9 10 10 11 12 11 8 5 7 15 6 8 16 6 9 10 8 13 14 11 17 12 18 12 19 1.8298 1.2647 1.3968 1.4703 1.0198 1.422 1.3877 1.0242 1.4303 1.418 1.4084 1.5359 1.1147 1.1024 1.406 1.0943 1.4147 1.0963 1.4065 1.092 -DE/DX = -0.0009|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001 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 5 5 7 6 6 8 3 3 6 4 4 5 3 3 3 8 8 13 2 2 4 5 5 11 6 6 12 1 1 9 10 10 11 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 7 15 15 8 16 16 6 9 9 5 10 10 8 13 14 13 14 14 4 7 7 11 17 17 12 18 18 9 12 12 11 19 19 121.2324 118.2355 117.5354 125.4498 118.8692 115.6736 118.1923 122.8033 118.9677 117.7829 121.6906 120.4707 112.2725 112.7105 110.148 107.0622 106.9509 107.4001 122.4122 122.0335 115.4878 119.0414 120.4606 120.4974 120.7897 119.8121 119.3934 118.1788 118.9681 122.851 117.869 121.0615 121.0694 -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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 7 7 15 15 5 5 5 15 15 15 8 8 16 16 6 6 16 16 3 3 9 9 3 3 6 6 4 4 5 5 3 3 13 13 14 14 5 5 17 17 6 6 18 18 1 1 9 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 5 5 5 5 7 7 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 6 9 6 9 8 13 14 8 13 14 5 10 5 10 2 7 2 7 4 10 4 10 11 17 11 17 12 18 12 18 2 4 2 4 2 4 1 12 1 12 11 19 11 19 10 19 10 -24.0612 158.1689 176.0039 -1.766 37.1128 -83.8934 156.1818 -162.8175 76.1764 -43.7484 11.6538 -171.0512 -169.3787 7.9163 -180.0227 2.8891 0.9806 -176.1076 -1.2962 -178.6257 176.5613 -0.7682 177.6023 -2.1231 -0.1511 -179.8765 -176.1947 3.0047 1.0286 -179.772 157.4455 -25.4542 -78.3524 98.7479 36.5178 -146.3819 -179.6863 0.8538 0.039 -179.421 -0.3463 179.5338 -179.5491 0.331 179.9384 0.0583 -0.6056 -DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 7.963039 0.000000 5.138730 3.616899 0.000000 5.925447 2.264494 2.826697 0.000000 3.989975 4.087385 1.420555 2.459963 0.000000 4.499758 3.573119 2.463873 1.425779 1.429574 0.000000 6.401737 2.412342 1.484093 2.501703 2.470018 2.875328 0.000000 6.772635 1.215300 2.509542 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4.794189 2.503235 5.511117 0.000000 4.970006 4.906600 4.596881 2.713411 3.456248 2.172766 4.913445 4.091123 3.927774 1.096347 3.412833 2.173926 5.279387 5.864355 5.487933 2.491138 5.021918 0.000000 2.932817 6.978502 5.345492 4.655433 3.950020 3.447859 6.213169 5.917148 3.456594 2.188211 2.180868 1.092040 6.538498 7.182038 5.921134 4.802868 4.350944 2.516353 0.000000 2.4966274 0.4102798 0.3543326 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 20775 LenC2= 3770 LenP2D= 13289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.05D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -952.905315216251 -952.847456540080 0.057858676171 -953.047923109495 -0.200466569415 -953.079845410421 -0.031922300926 -953.127708821923 -0.047863411502 -953.129697480114 -0.001988658191 -953.130039566627 -0.000342086513 -953.130082441754 -0.000042875127 -953.130085675293 -0.000003233539 -953.130041978469 0.000043696824 -953.130042087052 -0.000000108584 -953.130042072153 0.000000014899 -953.130042255986 -0.000000183833 -953.130042284477 -0.000000028492 -953.130042285010 -0.000000000533 -953.130042285048 -0.000000000038 -953.130042285080 -0.000000000031 -953.130042285061 0.000000000019 -953.130042285 18 9.499742079945e+02 -3.714731904060e+03 1.075682842835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20542466e-01 -3.50760379e-01 3.54272006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.044581587 -0.013167361 0.000779045 -0.070519689 0.014936570 -0.002279195 -0.001420075 0.011961679 0.015600125 0.013419672 -0.021688848 -0.002538025 -0.009384324 -0.005392962 -0.007254812 -0.010417577 -0.000377775 0.002657223 -0.003675196 -0.015547896 -0.008982462 0.053715072 0.002048494 -0.000070110 -0.000886135 0.000988365 0.000296947 -0.000887574 0.001602632 0.000383027 -0.022163653 0.003875584 0.000449350 0.003512264 0.010791413 -0.000206487 0.001408075 0.002086500 -0.000376885 0.003506304 0.009336219 0.005729879 0.002798707 -0.002057040 -0.004894461 -0.004443108 -0.000386799 0.000763976 0.000338278 -0.003594150 -0.000548312 -0.001886419 0.003644601 0.000441909 0.002403790 0.000940775 0.000049268 0.070519689 0.014980753 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -953.142382116709 -953.142664837121 -0.000282720412 -953.142662425541 0.000002411580 -953.142666749156 -0.000004323615 -953.142668222032 -0.000001472876 -953.142634049915 0.000034172117 -953.142634353999 -0.000000304084 -953.142634290147 0.000000063852 -953.142634374303 -0.000000084156 -953.142634375422 -0.000000001120 -953.142634375657 -0.000000000235 -953.142634375697 -0.000000000040 -953.142634375697 0.000000000000 -953.142634376 13 9.495103092490e+02 -3.696957108573e+03 1.067057691252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.702818 -18.751831 -14.057409 -14.038346 -10.022310 -9.972702 -9.970015 -9.967246 -9.962973 -9.928058 -9.924419 -9.919649 -9.181796 -7.007562 -6.993796 -6.993551 -0.968293 -0.900106 -0.859774 -0.808575 -0.761601 -0.706672 -0.683280 -0.658126 -0.604629 -0.575372 -0.523868 -0.514532 -0.491940 -0.468811 -0.444739 -0.424494 -0.418230 -0.407776 -0.395227 -0.372744 -0.365280 -0.355593 -0.347857 -0.338664 -0.314416 -0.279766 -0.269828 -0.260087 -0.224885 -0.213774 -0.181964 -0.061737 -0.046759 -0.018225 -0.017724 0.035625 0.054334 0.082591 0.096021 0.110951 0.116900 0.126319 0.138604 0.140738 0.145216 0.176819 0.192961 0.204961 0.213321 0.233828 0.242247 0.254342 0.276589 0.283065 0.290579 0.298106 0.305819 0.314177 0.325587 0.339560 0.352576 0.359185 0.365552 0.375672 0.390069 0.399070 0.406776 0.413283 0.413824 0.435901 0.453788 0.481548 0.492344 0.498960 0.509298 0.536668 0.558370 0.595572 0.605068 0.619830 0.643626 0.654335 0.667502 0.685149 0.706051 0.750931 0.769589 0.792377 0.797111 0.834002 0.838013 0.858794 0.891144 0.893698 0.913136 0.950715 0.974982 0.999326 1.054434 1.081113 1.090384 1.102495 1.115150 1.171717 1.231028 1.286541 1.403103 1.403742 1.498775 1.655273 5.875031 5.908159 5.910252 8.803841 22.239777 22.401355 22.511817 22.557226 22.579453 22.630681 22.670629 22.759780 31.467873 31.512558 41.536744 217.705339 137.016913 29.117645 22.044247 22.046804 15.957873 15.955798 15.956847 15.955536 15.957450 15.955082 15.954173 15.955278 21.398139 20.479157 20.497611 20.497522 2.396966 1.981588 2.051836 1.948006 2.299958 1.645723 2.065406 1.665787 1.509465 1.850384 1.604651 1.324277 1.509933 1.687465 1.100100 1.666941 1.456673 1.341458 1.538509 1.122496 2.188025 1.524506 1.749254 1.576562 1.641591 1.496407 2.391311 1.963088 2.173794 1.852604 1.684313 1.870197 1.562526 2.633069 1.902517 1.350700 1.283096 1.581882 1.704069 1.732944 1.414505 1.239368 1.510669 1.725422 1.419706 1.605313 1.481629 1.332168 1.224952 1.733376 1.598670 1.834674 1.595866 1.736324 1.604068 1.430276 1.360686 1.727538 1.459378 1.624867 1.527071 1.926644 2.119261 2.201862 2.086427 2.028321 1.707463 1.790088 2.383545 2.576997 1.843688 2.541527 2.827655 1.720185 2.238157 2.192868 2.028398 2.880195 2.967678 2.454319 2.627163 2.432942 2.462536 3.083941 2.724562 2.635562 2.799837 2.837430 2.730767 2.740029 2.787278 2.747896 2.833395 2.740880 2.847694 2.974700 2.986551 2.978277 2.723007 2.788078 3.011863 3.141246 2.840107 2.635832 2.790645 2.691057 3.101325 3.656776 4.013326 5.148171 16.519309 16.522872 16.572069 34.858650 57.410753 57.407611 57.407759 57.393111 57.400098 57.396472 57.396352 57.383159 80.073490 80.070066 105.844951 561.915752 9.495103092490D+02 PT590.900S 2018-03-27T07:15:03.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N C C C C C C C C H H H H H H H -0.020773 -0.201363 -0.376870 -0.442915 0.306911 0.364500 -0.500036 0.134654 -0.372557 -0.381202 -0.143100 -0.226028 0.239350 0.257700 0.290030 0.326766 0.252798 0.237121 0.255015 0.00000 -9.97270 -9.97002 -9.96725 -9.96297 -9.92806 -9.92442 -9.91965 -9.18180 -7.00756 -6.99380 -6.99355 -0.96829 -0.90011 -0.85977 -0.80857 -0.76160 -0.70667 -0.68328 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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 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 -100.70282 -18.75183 -14.05741 -14.03835 -10.02231 -9.97270 -9.97002 -9.96725 -9.96297 -9.92806 -9.92442 -9.91965 -9.18180 -7.00756 -6.99380 -6.99355 -0.96829 -0.90011 -0.85977 -0.80857 -0.76160 -0.70667 -0.68328 -0.65813 -0.60463 -0.57537 -0.52387 -0.51453 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-0.44165 -0.77667 0.21696 -0.25591 -0.47052 -0.58017 -0.03069 -0.07771 0.30319 -0.19191 -0.46259 0.62425 1.62034 0.99944 2.47659 1.91614 0.45601 0.33019 -0.07199 -0.02774 -0.21203 -0.19574 -0.71720 0.01491 0.90979 0.05019 -0.49733 0.45831 0.37145 0.26319 0.44652 1.08460 -1.46263 1.14687 0.56990 1.04273 0.46216 0.20548 0.26214 3.20685 -0.32372 -1.10717 3.16114 -0.49240 -0.49727 -0.15061 0.00122 0.08241 0.08449 -0.25525 -0.08493 -0.02163 -0.13955 0.05849 -0.07744 -0.01638 0.00855 0.07550 -0.06564 0.00664 -0.01333 -0.05204 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22403 0.97455 1.01047 1.08696 0.93004 1.78341 1.80157 1.80257 0.22883 0.22742 0.22795 0.67694 0.90801 0.91433 0.60046 0.94162 0.98632 1.13254 0.85917 0.97565 0.85582 1.05556 1.28611 1.03035 0.24216 0.42513 0.37917 1.15905 0.83130 0.80890 0.74281 0.94061 0.97151 1.21422 0.10395 0.19390 0.46201 1.15914 0.83111 0.82548 0.73516 0.96968 0.99533 1.16027 0.06808 0.20609 0.46850 1.17434 0.81405 0.76488 0.29488 0.89429 0.87906 0.81480 -0.09893 -0.07368 0.19624 1.17428 0.81412 0.75897 0.29221 0.82073 0.92429 0.85876 -0.07238 -0.10834 0.20752 1.17428 0.81424 0.73500 0.64842 0.81077 0.89665 0.94820 0.07851 0.14962 0.21374 1.17454 0.81418 0.79332 0.23459 0.85183 0.88691 0.74117 0.04986 0.16237 0.16140 1.17427 0.81414 0.74218 0.53680 0.88873 0.93328 0.82742 0.00976 0.17563 0.25684 1.17434 0.81413 0.74798 0.54181 0.90956 0.92698 0.79153 0.06465 0.13932 0.25934 1.17450 0.81400 0.75030 0.63853 0.75822 0.93713 0.83633 -0.05907 -0.02579 0.25048 1.17434 0.81417 0.74855 0.51920 0.92145 0.90649 0.80133 0.08886 0.02942 0.24053 0.50847 0.24800 0.50937 0.23407 0.49633 0.19753 0.48783 0.18269 0.51041 0.23925 0.51319 0.25450 0.51113 0.23179 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N C C C C C C C C H H H H H H H -0.069300 -0.241655 -0.428259 -0.418855 0.340071 0.329831 -0.469431 0.129827 -0.359057 -0.369631 -0.074628 -0.244344 0.243531 0.256560 0.306135 0.329482 0.250341 0.232304 0.257079 0.00000 1.29841424e-01 -4.25040443e-01 1.71054430e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3300 -1.0803 0.4348 1.2104 -101.3798 -59.9104 -79.3320 6.9887 -1.2149 -0.2542 -21.1724 20.2970 0.8754 6.9887 -1.2149 -0.2542 -32.8964 11.0923 -0.3744 -35.0329 -6.0854 2.9308 -35.6248 3.2914 -2.8326 2.1145 -3514.4053 -487.5903 -95.4525 154.4666 -5.8323 48.2375 7.0147 -2.1634 -2.5789 -559.3598 -522.6294 -126.2540 1.9489 4.3847 13.0275 0 -953.1426344 7.585E-9 4.566E-4 -15.7411532,15.0903363,0.6508169,5.1959618,-0.9032773,-0.1890231 C01 [X(C8H7Cl1N2O1)] 0.1298414 -0.4250404 0.1710544 @ -0.000907485 0.000263545 0.000010582 0.001168856 -0.000397202 -0.000045361 -0.000094715 -0.000221192 0.000123465 0.000328849 0.000233950 0.000231146 0.000162483 0.000267410 0.000066688 0.000042712 -0.000400951 -0.000225273 0.000367795 0.000305537 -0.000267499 -0.001977926 0.000094774 0.000152453 -0.000661317 0.000165224 -0.000072234 -0.000035848 0.000161510 -0.000016811 0.001927215 -0.000431793 -0.000017218 -0.000394646 -0.000048039 0.000081943 -0.000047984 -0.000018384 -0.000053764 -0.000095411 0.000001680 0.000052788 0.000070546 0.000053841 0.000014916 0.000046428 -0.000042353 -0.000046858 0.000043456 -0.000070875 0.000061071 0.000006019 0.000017631 -0.000026421 0.000050974 0.000065685 -0.000023614 175.55139999999994 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000283527 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 175.55139999999994 0 1 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3371.inp" -scrdir="/scratch/" chk=000283527-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 000283527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 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 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| 0.002018 0.000459 0.018068 0.005669 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.104485e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 727.2464899234 142 328 142 47 47 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 8.165975 0.000000 5.254358 3.651712 0.000000 6.042910 2.325195 2.753290 0.000000 4.109782 4.168009 1.396841 2.442075 0.000000 4.623146 3.648159 2.425827 1.421961 1.430293 0.000000 6.552321 2.453412 1.470326 2.473698 2.498574 2.883106 0.000000 6.924160 1.264696 2.496566 1.387691 2.906807 2.497314 1.535941 0.000000 2.784793 5.585465 2.471451 3.737012 1.418010 2.453780 3.788555 4.323969 0.000000 4.105812 4.793152 3.720477 2.471791 2.464219 1.408407 4.279701 3.767205 2.831430 0.000000 1.829817 6.361238 3.733338 4.213574 2.433814 2.793365 4.914764 5.132595 1.406045 2.416619 0.000000 2.796333 6.070878 4.253495 3.763975 2.858026 2.454581 5.149314 4.950228 2.469978 1.414731 1.406514 0.000000 6.842658 2.871242 2.161024 3.027073 3.018798 3.380976 1.114723 2.146263 4.178039 4.676214 5.266168 5.505609 0.000000 7.371980 2.614545 2.119855 3.302372 3.374398 3.843080 1.102408 2.135825 4.587576 5.251355 5.798579 6.109530 1.786864 0.000000 5.315600 4.480403 1.019767 3.771092 2.083002 3.344248 2.141986 3.415225 2.663912 4.538272 4.054733 4.843529 2.656636 2.434331 0.000000 6.611680 2.513540 3.768815 1.024243 3.362987 2.115990 3.397095 2.050934 4.554157 2.677239 4.802339 4.079124 3.888747 4.130921 4.783369 0.000000 2.903834 6.232518 2.739510 4.624544 2.186636 3.452653 4.153047 4.986680 1.094258 3.925574 2.176240 3.454753 4.491462 4.794189 2.503236 5.511118 0.000000 4.970006 4.906600 4.596881 2.713411 3.456248 2.172766 4.913444 4.091123 3.927774 1.096348 3.412833 2.173925 5.279387 5.864355 5.487933 2.491138 5.021918 0.000000 2.932818 6.978503 5.345492 4.655433 3.950020 3.447859 6.213169 5.917148 3.456595 2.188211 2.180868 1.092040 6.538498 7.182038 5.921134 4.802868 4.350945 2.516353 0.000000 C8H7ClN2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.55139999999994 AuxInfo=1/0/N:12,10,9,7,11,6,5,8,1,3,4,2/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,12.1/rA:19ClO1NNC3C3CC3C3C3C3C3HHHHHHH/rB:;;;s3;s4s5;s3;s2s4s7;s5;s6;s1s9;s10s11;s7;s7;s3;s4;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.4966272 0.4102799 0.3543327 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= 4095 NPrTT= 20775 LenC2= 3770 LenP2D= 13289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 5.05D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -952.922126390748 -952.815505050879 0.106621339869 -953.050524228491 -0.235019177612 -953.083094884681 -0.032570656190 -953.139618645694 -0.056523761012 -953.142042740425 -0.002424094731 -953.142589278599 -0.000546538174 -953.142649704951 -0.000060426352 -953.142653670002 -0.000003965051 -953.142617655932 0.000036014070 -953.142617364903 0.000000291029 -953.142617848366 -0.000000483463 -953.142617991886 -0.000000143520 -953.142618022778 -0.000000030892 -953.142618025122 -0.000000002344 -953.142618025245 -0.000000000123 -953.142618025271 -0.000000000026 -953.142618025267 0.000000000004 -953.142618025 18 9.495102769925e+02 -3.696956949756e+03 1.067057564815e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 10153 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.44D-15 1.67D-09 XBig12= 4.96D+02 1.28D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.44D-15 1.67D-09 XBig12= 1.11D+02 2.19D+00. 57 vectors produced by pass 2 Test12= 7.44D-15 1.67D-09 XBig12= 6.21D-01 1.67D-01. 57 vectors produced by pass 3 Test12= 7.44D-15 1.67D-09 XBig12= 6.21D-04 3.05D-03. 48 vectors produced by pass 4 Test12= 7.44D-15 1.67D-09 XBig12= 1.32D-07 3.33D-05. 8 vectors produced by pass 5 Test12= 7.44D-15 1.67D-09 XBig12= 1.37D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 7.44D-15 1.67D-09 XBig12= 1.85D-15 5.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.715 5.844 109.422 -0.041 0.631 48.754 376.523 16.413 223.165 2.925 4.645 73.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S 2018-03-27T07:17:58.000+02:00 -100.70283 -18.75183 -14.05741 -14.03834 -10.02231 -9.97270 -9.97002 -9.96724 -9.96297 -9.92806 -9.92442 -9.91965 -9.18181 -7.00757 -6.99380 -6.99356 -0.96829 -0.90011 -0.85977 -0.80858 -0.76160 -0.70667 -0.68328 -0.65813 -0.60463 -0.57537 -0.52387 -0.51453 -0.49194 -0.46881 -0.44474 -0.42449 -0.41823 -0.40778 -0.39523 -0.37274 -0.36528 -0.35559 -0.34786 -0.33866 -0.31442 -0.27977 -0.26983 -0.26009 -0.22489 -0.21378 -0.18196 -0.06174 -0.04676 -0.01822 -0.01773 0.03563 0.05433 0.08259 0.09602 0.11095 0.11690 0.12632 0.13861 0.14074 0.14522 0.17682 0.19296 0.20497 0.21332 0.23383 0.24226 0.25435 0.27660 0.28307 0.29060 0.29811 0.30581 0.31418 0.32559 0.33956 0.35258 0.35919 0.36555 0.37568 0.39007 0.39908 0.40678 0.41329 0.41383 0.43590 0.45379 0.48155 0.49234 0.49896 0.50931 0.53666 0.55838 0.59557 0.60507 0.61982 0.64362 0.65433 0.66750 0.68514 0.70604 0.75093 0.76957 0.79237 0.79710 0.83400 0.83801 0.85879 0.89114 0.89369 0.91313 0.95071 0.97499 0.99932 1.05444 1.08111 1.09039 1.10249 1.11515 1.17172 1.23103 1.28655 1.40310 1.40374 1.49876 1.65528 5.87502 5.90817 5.91024 8.80383 22.23978 22.40135 22.51182 22.55723 22.57945 22.63068 22.67063 22.75978 31.46787 31.51256 41.53674 217.70533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O N N C C C C C C C C H H H H H H H -0.069334 -0.241655 -0.428233 -0.418913 0.340026 0.329917 -0.469413 0.129827 -0.359078 -0.369631 -0.074579 -0.244367 0.243524 0.256555 0.306133 0.329488 0.250353 0.232302 0.257081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N N C C C C C C C C -0.069334 -0.241655 -0.122100 -0.089425 0.340026 0.329917 0.030665 0.129827 -0.108726 -0.137330 -0.074579 0.012715 0.00000 1.45579579e-01 -4.20307084e-01 1.69941542e-01 1.89714892e+02 5.84426741e+00 1.09421935e+02 -4.11097667e-02 6.31399000e-01 4.87539373e+01 -0.0024 -0.0024 -0.0023 5.6825 7.4955 15.0434 68.5192 103.6300 158.3971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 68.5096 103.6234 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