Gaussian 09 GINC-KIMIK2019 CBGUSER 000254700 EM64L-G09RevD.01 14-Feb-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 220.4432999999999 0 1 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25196.inp" -scrdir="/scratch/" chk=000254700.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 000254700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 7 8 10 7 11 10 12 9 11 13 12 14 1.7052 1.6844 1.7092 1.4615 1.4077 1.4076 1.3487 1.4008 1.3206 1.3996 1.4278 1.3958 1.0743 1.3716 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 10 4 4 5 4 4 11 7 7 12 1 1 4 2 2 5 3 3 6 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 10 10 11 12 5 9 9 11 13 13 12 14 14 4 6 6 5 8 8 6 9 9 107.1295 119.8285 133.042 106.0963 119.0502 109.392 117.015 133.593 104.8989 124.1636 130.9375 118.1999 118.3914 123.4087 117.244 120.9901 121.7659 121.5788 125.9379 112.4833 114.876 120.9837 124.1403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 11 11 7 7 12 12 10 10 4 4 5 5 4 4 13 13 7 7 14 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 11 11 10 10 12 12 9 9 9 9 11 11 11 11 12 12 12 12 5 9 5 9 11 13 11 13 1 6 1 6 4 9 2 8 1 4 3 9 12 14 12 14 2 5 2 5 3 6 3 6 0.0133 -179.9887 -179.9972 0.0008 -0.0213 179.9979 179.9911 0.0103 -179.966 -0.0192 0.0203 179.9671 0.0007 -179.9968 179.9938 -0.0152 179.9681 0.0233 179.9904 -0.0095 0.012 -179.9982 -179.9906 -0.0008 -179.9863 0.0231 -0.0073 -179.9979 179.9916 -0.0085 0.0024 -179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 14 14 14 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= 3916 NPrTT= 19170 LenC2= 3419 LenP2D= 11458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.72D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01401 0.01521 0.01620 0.01854 0.01913 0.01962 0.02008 0.02033 0.02070 0.02213 0.02312 0.15722 0.16012 0.18820 0.23752 0.24232 0.25000 0.25000 0.25000 0.25098 0.25266 0.26977 0.34339 0.34562 0.35241 0.36821 0.37447 0.40005 0.42029 0.42781 0.43580 0.44722 0.45634 0.49946 0.53695 0.60301 RFO step: Lambda=-6.45917951D-05 EMin= 1.40058060D-02 1 2 3 0.00236300 0.00000388 0.00000000 0.00000308 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 3.40164 3.36276 3.40940 2.74744 2.63970 2.61828 2.55174 2.61549 2.47554 2.59419 2.68344 2.64826 2.04985 2.63394 2.06044 1.86786 2.07688 2.33845 1.83016 2.08375 1.92424 2.05521 2.30374 1.81933 2.15621 2.30765 2.04761 2.08853 2.14705 2.02982 2.10775 2.14562 2.11391 2.18609 1.98319 2.02440 2.10147 2.15731 -0.00008 3.14151 3.14154 -0.00005 0.00013 -3.14159 -3.14150 -0.00003 3.14125 0.00027 -0.00030 -3.14128 0.00000 3.14159 -3.14148 0.00009 -3.14126 -0.00030 -3.14149 0.00011 -0.00012 3.14159 3.14148 0.00000 3.14143 -0.00014 -0.00003 3.14159 -3.14149 0.00009 -0.00001 3.14157 0.00138 -0.00033 0.00014 0.00169 0.00130 0.00059 0.00204 -0.00176 -0.00031 -0.00088 0.00055 0.00034 -0.00089 -0.00015 -0.00021 -0.00068 -0.00033 0.00100 0.00058 0.00051 -0.00069 -0.00012 0.00081 0.00038 -0.00030 -0.00008 -0.00037 0.00011 0.00025 -0.00004 0.00030 -0.00025 0.00053 -0.00094 0.00040 0.00071 -0.00126 0.00055 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00403 0.00360 0.00351 0.00003 -0.00015 -0.00113 0.00032 -0.00093 -0.00087 -0.00182 -0.00031 -0.00004 0.00008 0.00032 -0.00006 0.00043 -0.00098 0.00055 -0.00028 -0.00001 -0.00029 0.00074 -0.00045 -0.00074 -0.00001 0.00075 -0.00096 0.00102 -0.00006 -0.00058 -0.00021 0.00079 -0.00015 -0.00072 0.00088 0.00045 -0.00087 0.00042 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00309 -0.00163 -0.00018 0.00554 0.00307 0.00192 0.00381 -0.00409 -0.00015 -0.00141 0.00163 0.00052 -0.00239 -0.00020 -0.00069 -0.00255 -0.00041 0.00295 0.00217 0.00156 -0.00170 -0.00055 0.00225 0.00191 -0.00161 -0.00030 -0.00083 -0.00027 0.00110 -0.00003 0.00127 -0.00124 0.00280 -0.00297 0.00017 0.00308 -0.00454 0.00146 0.00026 0.00022 0.00015 0.00011 -0.00036 -0.00006 -0.00023 0.00007 0.00065 -0.00053 0.00051 -0.00068 -0.00004 0.00001 -0.00018 -0.00021 -0.00066 0.00058 -0.00021 -0.00020 0.00023 0.00004 0.00017 -0.00002 0.00033 0.00037 0.00000 0.00003 -0.00019 -0.00020 0.00001 0.00000 0.00711 0.00197 0.00333 0.00558 0.00292 0.00079 0.00413 -0.00502 -0.00102 -0.00323 0.00132 0.00048 -0.00231 0.00012 -0.00074 -0.00211 -0.00138 0.00350 0.00189 0.00156 -0.00199 0.00018 0.00180 0.00117 -0.00162 0.00045 -0.00179 0.00074 0.00104 -0.00061 0.00106 -0.00045 0.00265 -0.00369 0.00104 0.00353 -0.00541 0.00188 0.00026 0.00022 0.00016 0.00011 -0.00036 -0.00007 -0.00023 0.00006 0.00063 -0.00052 0.00049 -0.00066 -0.00004 0.00002 -0.00017 -0.00021 -0.00064 0.00056 -0.00020 -0.00019 0.00022 0.00004 0.00016 -0.00002 0.00032 0.00036 0.00000 0.00004 -0.00018 -0.00019 0.00000 -0.00001 3.40876 3.36473 3.41273 2.75302 2.64262 2.61907 2.55587 2.61047 2.47452 2.59096 2.68476 2.64874 2.04754 2.63407 2.05970 1.86575 2.07549 2.34194 1.83205 2.08531 1.92225 2.05539 2.30555 1.82050 2.15459 2.30810 2.04582 2.08927 2.14809 2.02920 2.10882 2.14517 2.11656 2.18239 1.98423 2.02794 2.09606 2.15919 0.00018 -3.14145 -3.14149 0.00006 -0.00023 3.14153 3.14145 0.00003 -3.14130 -0.00026 0.00019 3.14124 -0.00004 -3.14158 3.14154 -0.00012 3.14129 0.00026 3.14149 -0.00008 0.00010 -3.14156 -3.14155 -0.00002 -3.14143 0.00023 -0.00003 -3.14156 3.14151 -0.00010 -0.00001 3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002037 0.000585 0.009494 0.002363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.709951e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 12 7 8 10 7 11 10 12 9 11 13 12 14 1.8001 1.7795 1.8042 1.4539 1.3969 1.3855 1.3503 1.3841 1.31 1.3728 1.42 1.4014 1.0847 1.3938 1.0903 -DE/DX = 0.0014|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0017|-DE/DX = 0.0013|-DE/DX = 0.0006|-DE/DX = 0.002|-DE/DX = -0.0018|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 7 7 8 7 10 4 4 5 4 4 11 7 7 12 1 1 4 2 2 5 3 3 6 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 10 10 11 12 5 9 9 11 13 13 12 14 14 4 6 6 5 8 8 6 9 9 107.0206 118.9963 133.9831 104.8606 119.3901 110.2506 117.7546 131.9948 104.24 123.5416 132.2184 117.3195 119.6638 123.0167 116.3 120.7653 122.9347 121.1183 125.2535 113.6282 115.9898 120.4055 123.6047 -DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = 0.0006|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = -0.0013|-DE/DX = 0.0006 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 8 8 10 10 7 7 10 10 7 7 8 8 11 11 7 7 12 12 10 10 4 4 5 5 4 4 13 13 7 7 14 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 7 7 11 11 10 10 12 12 9 9 9 9 11 11 11 11 12 12 12 5 9 5 9 11 13 11 13 1 6 1 6 4 9 2 8 1 4 3 9 12 14 12 14 2 5 2 5 3 6 3 -0.0046 -180.0045 -180.0029 -0.0028 0.0072 180.0002 180.0051 -0.0019 -180.0196 0.0153 -0.0173 180.0176 -0.0002 -180.0003 180.0065 0.0051 180.0193 -0.0172 180.006 0.0066 -0.0067 -180.0003 -180.0066 -0.0001 -180.0093 -0.0079 -0.0014 -180.0 180.006 0.0053 -0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 5.908916 0.000000 5.249885 7.807566 0.000000 2.662113 3.868173 4.447036 0.000000 4.943762 2.696408 5.230763 2.294327 0.000000 2.640232 6.222470 2.625424 2.383845 4.157427 0.000000 4.030928 3.810004 3.997656 1.461458 1.348750 2.833520 0.000000 3.186508 2.746789 5.838394 1.407681 2.325036 3.743714 2.308524 0.000000 4.515478 5.185105 2.686334 2.463791 2.552184 2.448387 1.427839 3.636467 0.000000 1.705224 5.232480 3.864501 1.407628 3.609172 1.320616 2.482698 2.582218 2.810641 0.000000 4.527113 1.684377 6.172659 2.222616 1.400817 4.546606 2.197514 1.395750 3.615521 3.618168 0.000000 3.936364 6.180394 1.709240 2.741387 3.716553 1.399562 2.402244 4.129250 1.371565 2.344732 4.518659 0.000000 2.964573 3.137233 6.602924 2.198680 3.373428 4.268489 3.344292 1.074314 4.605641 2.975012 2.251063 4.913274 0.000000 5.609700 5.570532 2.906842 3.456998 2.878177 3.450694 2.172987 4.481324 1.094230 3.904857 4.168983 2.175142 5.507644 0.000000 1.0029018 0.3741823 0.2725092 -14.02809 -10.06915 -10.02460 -10.01608 -10.00831 -9.97513 -9.95956 -9.24204 -9.21706 -9.21385 -7.06783 -7.05396 -7.05276 -7.04275 -7.03952 -7.02877 -7.02789 -7.02581 -7.02467 -1.00240 -0.93752 -0.88119 -0.85400 -0.82319 -0.82054 -0.75517 -0.70459 -0.62749 -0.61394 -0.57612 -0.54512 -0.49329 -0.48250 -0.46884 -0.46223 -0.44676 -0.42406 -0.40347 -0.39826 -0.37592 -0.34317 -0.32959 -0.30860 -0.30103 -0.29720 -0.29616 -0.27281 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0.09358 0.08724 -0.05069 -0.03678 -0.04246 0.01573 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 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 0.74385 1.22399 0.97490 1.00913 1.10475 0.89630 1.80409 1.78219 1.80189 0.22616 0.22806 0.22710 0.95188 0.67182 0.91546 0.91990 0.48376 0.92783 0.74382 1.22403 0.97468 1.00888 1.10092 0.89629 1.78259 1.80382 1.80239 0.22799 0.22639 0.22718 0.67789 0.94671 0.92087 0.49458 0.92476 0.93764 0.74383 1.22402 0.97466 1.00945 1.09683 0.91003 1.78567 1.80087 1.80206 0.22790 0.22670 0.22737 0.71519 0.90803 0.91472 0.56019 0.86616 0.94246 1.15930 0.83093 0.84087 0.70372 0.98701 0.99141 1.08853 0.06928 0.12686 0.40821 1.15980 0.83027 0.88785 0.76895 0.90290 1.10671 0.90120 -0.10100 0.24538 0.29179 1.15969 0.83039 0.88287 0.71818 1.08613 0.97242 0.88790 0.11912 -0.05676 0.27906 1.17445 0.81408 0.78362 0.26639 0.93749 0.76135 0.84834 -0.05991 -0.00209 0.20728 1.17427 0.81429 0.75503 0.40493 0.76811 0.97052 0.88370 0.00294 0.12209 0.24581 1.17428 0.81415 0.75007 0.50064 0.88561 0.96449 0.80050 -0.06188 0.16086 0.21032 1.17427 0.81446 0.77369 0.44553 0.86561 0.84799 0.87212 0.24390 -0.03906 0.20763 1.17430 0.81416 0.76379 0.54356 0.84325 0.89502 0.86481 -0.06165 0.18146 0.24854 1.17431 0.81419 0.76172 0.52613 0.86979 0.86626 0.85824 0.02774 0.06343 0.24904 0.50862 0.18645 0.50174 0.21761 0.5476 -1.4938 0.0001 1.5910 -97.2468 -86.2598 -88.8439 -9.1610 0.0009 -0.0011 -6.4633 4.5237 1.9396 -9.1610 0.0009 -0.0011 25.2916 14.4101 -0.0061 -2.3029 4.6958 -0.0011 1.1697 7.5308 0.0026 -0.0001 -3108.4563 -1168.9102 -92.5305 -6.8146 0.0170 -5.3167 0.0574 0.0138 0.0895 -733.9086 -538.8802 -226.3181 0.0281 0.0076 14.6452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.008032 0.000000 5.393441 7.961595 0.000000 2.714783 3.945182 4.538591 0.000000 5.001214 2.761872 5.307896 2.301343 0.000000 2.714554 6.280945 2.703751 2.368423 4.137287 0.000000 4.082303 3.876022 4.085703 1.453883 1.350321 2.807817 0.000000 3.211345 2.830075 5.918828 1.396869 2.331166 3.720311 2.292151 0.000000 4.586713 5.234656 2.782673 2.460300 2.530936 2.438297 1.420016 3.618148 0.000000 1.800071 5.292729 3.938286 1.385533 3.587086 1.310001 2.446724 2.561058 2.787167 0.000000 4.560296 1.779496 6.234910 2.208671 1.384058 4.510420 2.167399 1.401399 3.574639 3.585774 0.000000 3.994901 6.250606 1.804177 2.737193 3.715719 1.372786 2.403321 4.114655 1.393824 2.316406 4.493490 0.000000 2.953379 3.223582 6.684395 2.191425 3.391153 4.247076 3.336014 1.084732 4.595289 2.959864 2.276732 4.899117 0.000000 5.677040 5.619675 2.971194 3.455884 2.863635 3.432744 2.176653 4.468695 1.090338 3.877388 4.135004 2.188090 5.503078 0.000000 0.9686860 0.3639558 0.2645564 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= 139 139 139 139 139 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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= 3916 NPrTT= 19170 LenC2= 3407 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.76D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 138 139 139 139 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1773.25364934946 -1772.89618417974 0.357465169719 -1773.34654012176 -0.450355942019 -1773.35661546052 -0.010075338765 -1773.45821448637 -0.101599025846 -1773.46451979923 -0.006305312867 -1773.46616492071 -0.001645121476 -1773.46656951416 -0.000404593450 -1773.46658595915 -0.000016444991 -1773.46658660223 -0.000000643083 -1773.46661793282 -0.000031330586 -1773.46661818318 -0.000000250363 -1773.46661811545 0.000000067736 -1773.46661819935 -0.000000083908 -1773.46661820268 -0.000000003324 -1773.46661820302 -0.000000000340 -1773.46661820300 0.000000000015 -1773.46661820303 -0.000000000027 -1773.46661820305 -0.000000000014 -1773.46661820 19 1.768380653305e+03 -6.012980729458e+03 1.561923991876e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 939524096 MDV= 878646180 LenX= 878646180 LenY= 878623835 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.15435080e-01 -5.87725262e-01 2.30678438e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 17 7 7 7 6 6 6 6 6 6 1 1 0.003480168 -0.042121400 -0.000000499 0.047894191 0.004918070 0.000000764 -0.041100718 0.018017705 0.000001990 -0.003788000 -0.006323759 0.000014455 0.003675579 0.000634502 -0.000016833 0.006407956 0.008194370 -0.000031215 0.001426608 -0.011288948 -0.000020343 -0.009528350 0.006583482 -0.000045853 0.022848356 0.012177998 0.000010750 0.001442532 0.051436295 0.000062218 -0.053221032 0.005000881 0.000033974 0.020870025 -0.037571791 -0.000009133 0.000502574 -0.007277870 -0.000000593 -0.000909891 -0.002379536 0.000000318 0.053221032 0.018670621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1773.47825752171 -1773.47915143635 -0.000893914638 -1773.47901433979 0.000137096556 -1773.47944215337 -0.000427813575 -1773.47946311946 -0.000020966095 -1773.47946386820 -0.000000748741 -1773.47958122858 -0.000117360374 -1773.47958137280 -0.000000144222 -1773.47958095250 0.000000420303 -1773.47958150805 -0.000000555551 -1773.47958151742 -0.000000009371 -1773.47958151801 -0.000000000594 -1773.47958151804 -0.000000000029 -1773.47958151804 0.000000000005 -1773.47958151803 0.000000000009 -1773.47958152 15 1.768004874900e+03 -5.989418789280e+03 1.550303055887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531817. IVT= 86066 IEndB= 86066 NGot= 939524096 MDV= 878646180 LenX= 878646180 LenY= 878623835 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.756279 -100.733519 -100.731081 -14.134296 -14.063999 -14.037249 -10.077278 -10.035277 -10.023679 -10.017746 -9.983309 -9.968689 -9.235125 -9.212429 -9.210014 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1.299502 1.362420 1.468761 5.827646 5.850709 5.851090 5.855012 5.863502 5.869198 5.872687 5.876436 5.886714 8.711581 8.840084 8.860273 22.262683 22.351966 22.385264 22.471941 22.583608 22.641108 31.387910 31.462925 31.519433 217.605517 217.752763 217.775888 137.016789 137.016802 137.016821 22.043794 22.044677 22.046142 15.958023 15.957484 15.954760 15.956086 15.955359 15.953893 21.398280 21.398318 21.398190 20.478448 20.497888 20.498561 20.478393 20.478509 20.497982 20.498616 20.497658 20.498424 1.831774 1.922921 2.145480 2.554625 2.671633 2.834380 2.057032 2.261500 2.094438 2.046093 1.819141 1.655179 1.866140 1.666806 1.214390 1.770204 1.849258 2.093081 1.348024 2.034581 1.510304 1.925939 2.392220 2.026393 2.377889 2.224786 2.444611 2.141382 2.015561 1.957226 1.709549 1.860743 1.927483 3.026956 2.914164 2.970913 1.951532 2.115794 1.796317 1.700400 1.990204 2.104077 1.343051 1.453366 1.837428 1.227444 1.606085 1.487455 2.200965 1.353344 1.694559 1.695444 1.352011 1.575640 2.389347 2.115735 1.425323 1.463216 2.084944 2.875225 2.444833 2.680558 1.569183 2.583122 2.524465 3.334482 2.959420 2.697780 3.084062 2.103098 2.060519 2.298786 2.674327 2.263353 2.640619 2.961433 2.914152 3.206068 2.970125 2.803647 3.056384 2.884306 2.610328 2.821192 2.723095 2.691520 2.834393 2.672902 2.880251 2.918834 2.659430 2.930029 3.428757 3.833645 3.643528 3.281539 2.990599 3.737272 3.993626 4.231947 16.514189 16.516060 16.515355 16.576985 16.527583 16.516622 16.520808 16.572017 16.566970 34.832451 34.901242 34.911380 57.400298 57.401077 57.405690 57.399377 57.393547 57.391498 80.074566 80.069133 80.068150 561.851792 562.011730 562.026264 1.768004874900D+03 PT264.900S 2018-02-14T00:28:48.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N N N C C C C C C H H 0.106932 0.078557 0.063848 -0.206108 0.006149 0.120999 0.269002 -0.141694 -0.199037 -0.206145 -0.267231 -0.210847 0.304924 0.280651 0.00000 -14.03725 -10.07728 -10.03528 -10.02368 -10.01775 -9.98331 -9.96869 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5.87644 5.88671 8.71158 8.84008 8.86027 22.26268 22.35197 22.38526 22.47194 22.58361 22.64111 31.38791 31.46292 31.51943 217.60552 217.75276 217.77589 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 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 -100.75628 -100.73352 -100.73108 -14.13430 -14.06400 -14.03725 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 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 0.74387 1.22396 0.97523 1.00939 1.10414 0.90511 1.80382 1.78087 1.80208 0.22658 0.22876 0.22742 0.94377 0.64713 0.91397 0.93941 0.52489 0.94809 0.74385 1.22399 0.97506 1.00914 1.10074 0.90934 1.78100 1.80365 1.80257 0.22867 0.22678 0.22748 0.65016 0.94001 0.91926 0.53721 0.94414 0.95666 0.74385 1.22399 0.97499 1.00974 1.09755 0.91492 1.78457 1.80029 1.80225 0.22851 0.22714 0.22765 0.69434 0.89590 0.91358 0.59891 0.88415 0.96046 1.15926 0.83093 0.84285 0.68582 0.99931 0.99715 1.08813 0.05383 0.11515 0.40364 1.15980 0.83026 0.88968 0.76913 0.90258 1.10921 0.90229 -0.10068 0.23029 0.28819 1.15960 0.83048 0.87911 0.69894 1.09195 0.98945 0.89307 0.09866 -0.07887 0.27595 1.17442 0.81407 0.78354 0.25415 0.93789 0.76595 0.85454 -0.06234 -0.00198 0.20900 1.17427 0.81429 0.75580 0.41274 0.76563 0.97079 0.88264 0.00342 0.10957 0.24018 1.17431 0.81415 0.75254 0.51027 0.88196 0.96834 0.79022 -0.07523 0.16713 0.20866 1.17430 0.81450 0.76243 0.49109 0.86310 0.82534 0.86812 0.23490 -0.03502 0.20056 1.17439 0.81414 0.75671 0.59373 0.81177 0.88779 0.85311 -0.06627 0.16158 0.24455 1.17438 0.81422 0.75395 0.56912 0.83741 0.85913 0.84937 0.03645 0.06401 0.24631 0.50261 0.19253 0.50234 0.21023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N N N C C C C C C H H 0.051489 0.020290 0.017219 -0.176066 0.019251 0.161657 0.270742 -0.129344 -0.192334 -0.199330 -0.231514 -0.204353 0.304862 0.287432 0.00000 1.98289383e-01 -4.98868524e-01 1.41976255e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5040 -1.2680 0.0004 1.3645 -99.4943 -87.2590 -89.1162 -8.7767 0.0014 0.0002 -7.5378 4.6975 2.8403 -8.7767 0.0014 0.0002 22.0412 17.6487 0.0044 -0.7044 2.4795 0.0027 1.1467 7.7402 0.0001 0.0006 -3224.7456 -1214.2844 -92.9180 4.6784 -0.0138 -1.4869 0.0759 -0.0255 0.0765 -757.4359 -556.2208 -234.2399 0.0258 0.0015 16.6701 0 -1773.4795815 3.44E-9 0.00109 -5.6042027,3.4924975,2.1117051,-6.5252261,0.0010388,0.0001397 C01 [X(C6H2Cl3N3)] 0.1982894 -0.4988685 0.000142 @ 0.000218364 -0.001374776 0.000012124 -0.000292764 -0.000436319 -0.000003454 0.000093618 0.000557968 0.000000262 -0.000649473 -0.002270183 0.000001335 0.003010163 -0.001575952 0.000006357 0.000688542 0.001122416 0.000018720 -0.001746195 0.001598434 0.000007459 0.001984763 -0.000756168 0.000015781 -0.001329383 0.000947619 -0.000007702 -0.001376451 0.001193270 -0.000048841 -0.000651991 0.002522682 -0.000007303 0.000348394 -0.002150304 0.000005102 -0.000359466 0.000833230 0.000000259 0.000061878 -0.000211917 -0.000000099 220.4432999999999 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000254700 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.4432999999999 0 1 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17748.inp" -scrdir="/scratch/" chk=000254700-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 000254700 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 35 14 14 14 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 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 (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| 0.003034 0.001084 0.012415 0.003973 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.084053e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 897.6313022609 148 332 148 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 6.008032 0.000000 5.393441 7.961596 0.000000 2.714784 3.945182 4.538591 0.000000 5.001214 2.761872 5.307896 2.301342 0.000000 2.714554 6.280945 2.703751 2.368423 4.137286 0.000000 4.082302 3.876022 4.085703 1.453882 1.350321 2.807817 0.000000 3.211345 2.830075 5.918828 1.396869 2.331165 3.720311 2.292151 0.000000 4.586713 5.234656 2.782672 2.460299 2.530936 2.438296 1.420016 3.618147 0.000000 1.800072 5.292729 3.938285 1.385533 3.587085 1.310001 2.446723 2.561058 2.787167 0.000000 4.560296 1.779496 6.234909 2.208671 1.384058 4.510420 2.167399 1.401399 3.574639 3.585774 0.000000 3.994901 6.250606 1.804178 2.737192 3.715718 1.372785 2.403321 4.114654 1.393823 2.316405 4.493489 0.000000 2.953379 3.223582 6.684395 2.191425 3.391152 4.247076 3.336013 1.084732 4.595288 2.959864 2.276731 4.899116 0.000000 5.677040 5.619675 2.971194 3.455883 2.863635 3.432743 2.176653 4.468695 1.090338 3.877388 4.135004 2.188090 5.503078 0.000000 C6H2Cl3N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.4432999999999 AuxInfo=1/0/N:9,8,12,11,7,10,3,2,1,5,6,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:14ClClClNN2N2C3C3C3C3C3C3HH/rB:;;;;;s4s5;s4;s7;s1s4s6;s2s5s8;s3s6s9;s8;s9;/rC:;;;;;;;;;;;;;; 0.9686861 0.3639558 0.2645564 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= 3916 NPrTT= 19170 LenC2= 3407 LenP2D= 11394. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.76D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 138 139 139 139 139 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1773.27756035222 -1773.22858248864 0.048977863582 -1773.19812102962 0.030461459023 -1773.16945873080 0.028662298811 -1773.47374182944 -0.304283098636 -1773.47344863829 0.000293191148 -1773.47909124679 -0.005642608496 -1773.47950973805 -0.000418491263 -1773.47954594090 -0.000036202853 -1773.47955181552 -0.000005874612 -1773.47955409559 -0.000002280077 -1773.47962359185 -0.000069496256 -1773.47962375891 -0.000000167060 -1773.47962340661 0.000000352296 -1773.47962389238 -0.000000485770 -1773.47962391033 -0.000000017943 -1773.47962391084 -0.000000000515 -1773.47962391091 -0.000000000072 -1773.47962391092 -0.000000000002 -1773.47962391093 -0.000000000010 -1773.47962391 20 1.768004906435e+03 -5.989418994866e+03 1.550303162259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532053. IVT= 86302 IEndB= 86302 NGot= 939524096 MDV= 878645944 LenX= 878645944 LenY= 878623599 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= 11026 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62450333. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 1.14D-14 2.22D-09 XBig12= 5.43D+02 1.25D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.14D-14 2.22D-09 XBig12= 1.63D+02 2.97D+00. 42 vectors produced by pass 2 Test12= 1.14D-14 2.22D-09 XBig12= 1.52D+00 2.49D-01. 42 vectors produced by pass 3 Test12= 1.14D-14 2.22D-09 XBig12= 4.43D-03 9.16D-03. 42 vectors produced by pass 4 Test12= 1.14D-14 2.22D-09 XBig12= 2.41D-06 1.90D-04. 16 vectors produced by pass 5 Test12= 1.14D-14 2.22D-09 XBig12= 7.77D-10 3.80D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 2.22D-09 XBig12= 2.07D-13 7.59D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 228 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.886 -5.681 122.759 -0.003 0.009 40.240 402.476 -4.462 264.232 -0.002 0.028 58.118 (Enter /mnt/data/applications/G09/g09/l716.exe) PT441.200S 2018-02-14T00:30:42.000+01:00 -100.75628 -100.73352 -100.73107 -14.13430 -14.06399 -14.03725 -10.07727 -10.03527 -10.02368 -10.01775 -9.98331 -9.96869 -9.23513 -9.21243 -9.21001 -7.06140 -7.04716 -7.04623 -7.03872 -7.03619 -7.02427 -7.02357 -7.02206 -7.02119 -1.01718 -0.94713 -0.88143 -0.83439 -0.80889 -0.80340 -0.76097 -0.71508 -0.63740 -0.62553 -0.58640 -0.54852 -0.49340 -0.48058 -0.47814 -0.46186 -0.44406 -0.41910 -0.40463 -0.39869 -0.36952 -0.33548 -0.32366 -0.31167 -0.29810 -0.29766 -0.29479 -0.28091 -0.26863 -0.26287 -0.23202 -0.11552 -0.09019 -0.06707 -0.03564 -0.02473 -0.02257 0.02919 0.07233 0.08950 0.10606 0.11636 0.13932 0.14607 0.17576 0.19735 0.21879 0.24853 0.25851 0.26754 0.27463 0.27824 0.28386 0.30720 0.32575 0.33068 0.34018 0.34894 0.34986 0.36393 0.37030 0.40530 0.40714 0.43913 0.45373 0.49642 0.49865 0.52741 0.53205 0.53926 0.56921 0.57432 0.60009 0.61681 0.64065 0.64814 0.67279 0.67608 0.67811 0.68675 0.69945 0.70585 0.72069 0.73655 0.78272 0.79162 0.81881 0.87209 0.91237 0.95272 0.95777 0.97849 1.03995 1.13516 1.15123 1.26031 1.26944 1.29949 1.36241 1.46874 5.82764 5.85071 5.85109 5.85499 5.86350 5.86919 5.87264 5.87644 5.88671 8.71158 8.84009 8.86028 22.26268 22.35197 22.38526 22.47194 22.58360 22.64111 31.38791 31.46293 31.51943 217.60552 217.75276 217.77589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl N N N C C C C C C H H 0.051472 0.020290 0.017200 -0.176098 0.019255 0.161647 0.270757 -0.129269 -0.192351 -0.199394 -0.231519 -0.204272 0.304849 0.287433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl N N N C C C C C C 0.051472 0.020290 0.017200 -0.176098 0.019255 0.161647 0.270757 0.175580 0.095082 -0.199394 -0.231519 -0.204272 0.00000 -2.21763218e-01 4.88927375e-01 1.41648530e-04 1.92885876e+02 -5.68147768e+00 1.22759024e+02 -2.80494972e-03 9.15067197e-03 4.02404566e+01 -8.4734 -5.0364 0.0014 0.0018 0.0021 7.2316 74.8501 124.3794 143.0367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.8495 124.3793 143.0355 170.9313 182.9857 270.1020 303.1210 321.3029 360.6975 389.6879 439.2181 534.9570 542.6172 619.0691 630.4186 649.7821 719.6875 744.4117 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