Gaussian 09 GINC-KIMIK2075 CBGUSER 000254372 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 144.51430319999997 0 1 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28252.inp" -scrdir="/scratch/" chk=000254372.chk nprocshared=4 mem=3GB #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 000254372 1 2 3 4 5 6 7 8 9 10 11 12 35 19 14 14 14 12 12 12 12 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 5 6 7 8 9 7 6 9 8 9 6 11 12 7 8 10 1.7145 1.3322 1.383 1.3634 1.3644 1.3661 1.3764 1.0055 1.0119 1.4316 1.395 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 6 6 11 3 3 5 2 2 6 4 4 7 1 1 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 11 12 12 5 7 7 6 8 8 7 10 10 3 4 4 116.9448 116.4301 120.9499 119.1669 117.3527 116.707 118.9658 124.2859 120.366 119.9274 119.7064 121.1625 116.3394 122.4981 116.2755 116.9451 126.7787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 9 9 8 8 11 11 12 12 3 3 5 5 2 2 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 9 9 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 5 7 1 4 7 10 1 3 3 7 3 7 2 8 2 8 4 10 4 10 -176.4927 1.2692 179.5677 -0.7601 0.1819 -179.7743 179.6834 0.0132 -168.8092 13.5609 -7.3254 175.0447 179.0391 -1.123 -3.3809 176.4571 -179.79 0.1634 0.3713 -179.6753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 59 100 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1951 LenP2D= 7140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.20D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 59 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01512 0.01833 0.01929 0.01983 0.02089 0.02122 0.02157 0.02362 0.06498 0.13909 0.15573 0.16022 0.20625 0.23600 0.24875 0.25018 0.25649 0.26363 0.28255 0.33813 0.39940 0.43410 0.45665 0.47120 0.47851 0.48250 0.49821 0.50832 0.51566 0.54623 RFO step: Lambda=-3.44990349D-07. 1 2 0.00053089 0.00000062 0.00000223 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3.42479 2.66473 2.59140 2.55193 2.60208 2.55379 2.58498 1.92209 1.92418 2.70056 2.63153 2.06764 2.03378 2.00110 2.10970 2.06887 2.10461 2.07531 2.07418 2.13370 2.06700 2.12606 2.09013 2.11686 2.04814 2.11818 2.01269 2.02017 2.25033 3.13977 0.00043 -3.14136 0.00017 0.00002 3.14141 3.14113 -0.00040 -3.14134 -0.00208 0.00129 3.14055 -3.14151 -0.00077 0.00241 -3.14003 3.14125 -0.00013 0.00053 -3.14085 -0.00012 -0.00017 0.00001 0.00013 0.00013 -0.00005 0.00001 0.00008 0.00004 0.00001 -0.00005 -0.00001 -0.00007 0.00000 0.00005 0.00000 -0.00005 0.00000 0.00009 -0.00009 0.00000 0.00005 -0.00005 0.00002 -0.00004 0.00002 -0.00005 0.00004 0.00000 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00004 -0.00004 0.00003 0.00003 0.00004 -0.00005 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00006 0.00008 -0.00013 -0.00003 -0.00018 0.00011 0.00013 0.00004 0.00007 -0.00002 0.00014 0.00003 0.00009 -0.00001 0.00018 -0.00030 0.00009 -0.00002 0.00012 -0.00010 0.00017 0.00008 -0.00025 0.00019 0.00021 -0.00039 0.00010 0.00003 -0.00014 0.00043 -0.00010 0.00020 -0.00011 -0.00010 -0.00015 -0.00009 0.00021 0.00044 0.00099 -0.00024 0.00032 0.00009 0.00019 -0.00047 -0.00036 0.00002 0.00007 -0.00008 -0.00003 -0.00069 -0.00064 0.00014 0.00033 0.00034 -0.00016 -0.00010 0.00015 0.00002 0.00002 -0.00022 -0.00007 -0.00040 0.00003 0.00014 0.00037 -0.00051 -0.00013 0.00028 -0.00015 -0.00008 0.00007 0.00000 -0.00009 -0.00054 0.00063 -0.00033 0.00016 0.00018 0.00163 -0.00102 0.00025 0.00018 -0.00024 -0.00032 0.00040 0.00047 -0.00133 0.00142 -0.00203 0.00072 0.00077 0.00123 -0.00198 -0.00151 -0.00009 -0.00001 -0.00057 -0.00049 -0.00076 -0.00056 0.00000 0.00030 0.00016 -0.00004 0.00003 0.00019 0.00009 0.00000 -0.00008 -0.00004 -0.00031 0.00002 0.00033 0.00008 -0.00041 -0.00015 0.00040 -0.00025 0.00009 0.00015 -0.00024 0.00010 -0.00033 0.00023 -0.00023 0.00019 0.00003 0.00206 -0.00112 0.00045 0.00008 -0.00035 -0.00047 0.00031 0.00068 -0.00089 0.00241 -0.00226 0.00103 0.00085 0.00142 -0.00244 -0.00188 -0.00007 0.00006 -0.00065 -0.00052 3.42403 2.66417 2.59140 2.55223 2.60224 2.55375 2.58501 1.92228 1.92426 2.70056 2.63144 2.06760 2.03347 2.00111 2.11003 2.06895 2.10420 2.07516 2.07458 2.13345 2.06709 2.12621 2.08989 2.11696 2.04781 2.11841 2.01246 2.02036 2.25036 -3.14135 -0.00069 -3.14092 0.00025 -0.00032 3.14094 3.14144 0.00028 3.14095 0.00033 -0.00097 3.14159 -3.14066 0.00065 -0.00003 3.14128 3.14118 -0.00007 -0.00012 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000054 0.002701 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.035459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 3 3 4 4 5 5 5 6 7 8 9 7 6 9 8 9 6 11 12 7 8 10 1.8123 1.4101 1.3713 1.3504 1.377 1.3514 1.3679 1.0171 1.0182 1.4291 1.3925 1.0941 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 6 8 6 6 11 3 3 5 2 2 6 4 4 7 1 1 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 11 12 12 5 7 7 6 8 8 7 10 10 3 4 4 116.5268 114.6544 120.8771 118.5375 120.5854 118.9064 118.8416 122.2519 118.4301 121.8142 119.7557 121.2872 117.3501 121.3627 115.3186 115.7472 128.9342 -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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 9 9 6 6 9 9 8 8 11 11 12 12 3 3 5 5 2 2 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 9 9 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 5 7 1 4 7 10 1 3 3 7 3 7 2 8 2 8 4 10 4 -180.1044 0.0245 -179.9868 0.0098 0.0013 179.9898 179.9734 -0.0231 180.0142 -0.1193 0.074 179.9405 -179.9953 -0.0439 0.1381 180.0895 179.9803 -0.0077 0.0306 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 144.51430319999997 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.741017 0.000000 2.620622 3.642241 0.000000 2.632191 3.611155 2.440376 0.000000 4.965271 2.881229 2.349085 4.185454 0.000000 3.902652 2.398416 1.382970 2.811440 1.376432 0.000000 4.408903 1.332198 2.424802 2.403559 2.482745 1.431584 0.000000 3.889366 2.361137 2.792724 1.364351 3.729857 2.444303 1.394965 0.000000 1.714465 4.026585 1.363363 1.366147 3.582350 2.340965 2.694447 2.321009 0.000000 4.730291 2.660136 3.891479 2.098116 4.662442 3.460783 2.191702 1.099671 3.306406 0.000000 5.886709 2.637201 3.268898 4.811955 1.005483 2.080646 2.729378 4.104662 4.409628 4.887971 0.000000 4.987409 3.886776 2.519381 4.735923 1.011867 2.067845 3.379825 4.512008 3.874273 5.512220 1.723313 0.000000 3.0235810 0.9041603 0.6961368 -10.02483 -10.02476 -10.01672 -9.97083 -9.19518 -7.02088 -7.00748 -7.00571 -1.17369 -0.94465 -0.88718 -0.82783 -0.80575 -0.72031 -0.63344 -0.60674 -0.54333 -0.52522 -0.50308 -0.47500 -0.45190 -0.44106 -0.40201 -0.39872 -0.37150 -0.34836 -0.30635 -0.28187 -0.27828 -0.25857 -0.22380 -0.21721 -0.08429 -0.06624 0.01932 0.02774 0.05998 0.07591 0.09163 0.13339 0.15056 0.18532 0.21047 0.22834 0.23197 0.25004 0.27131 0.30194 0.31402 0.31665 0.31972 0.33319 0.35955 0.36882 0.39314 0.39525 0.41518 0.45404 0.48945 0.52288 0.53449 0.54495 0.58023 0.60694 0.64741 0.66206 0.66471 0.69245 0.71006 0.72761 0.75357 0.80585 0.82553 0.88757 0.89707 0.92523 0.94094 0.96990 1.03532 1.05943 1.10130 1.20105 1.31420 1.38364 1.44896 1.90411 5.86558 5.89108 5.89515 8.82017 22.27500 22.39967 22.51613 22.60610 31.42983 31.48282 31.50931 52.95554 217.73137 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 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 -100.71420 -24.31715 -14.04853 -14.02924 -14.02104 -10.02483 -10.02476 -10.01672 -9.97083 -9.19518 -7.02088 -7.00748 -7.00571 -1.17369 -0.94465 -0.88718 -0.82783 -0.80575 -0.72031 -0.63344 -0.60674 -0.54333 -0.52522 -0.50308 -0.47500 -0.45190 -0.44106 -0.40201 -0.39872 -0.37150 -0.34836 -0.30635 -0.28187 -0.27828 -0.25857 -0.22380 -0.21721 -0.08429 -0.06624 0.01932 0.02774 0.05998 0.07591 0.09163 0.13339 0.15056 0.18532 0.21047 0.22834 0.23197 0.25004 0.27131 0.30194 0.31402 0.31665 0.31972 0.33319 0.35955 0.36882 0.39314 0.39525 0.41518 0.45404 0.48945 0.52288 0.53449 0.54495 0.58023 0.60694 0.64741 0.66206 0.66471 0.69245 0.71006 0.72761 0.75357 0.80585 0.82553 0.88757 0.89707 0.92523 0.94094 0.96990 1.03532 1.05943 1.10130 1.20105 1.31420 1.38364 1.44896 1.90411 5.86558 5.89108 5.89515 8.82017 22.27500 22.39967 22.51613 22.60610 31.42983 31.48282 31.50931 52.95554 217.73137 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11683 -0.00157 0.00000 -0.00001 0.00001 0.00585 -0.00585 -0.01179 0.02532 0.01443 0.00122 -0.01118 -0.00295 -0.00528 0.00751 -0.00325 0.00162 -0.00775 -0.00091 -0.00648 0.00025 -0.00013 -0.00001 0.00067 -0.00053 -0.00003 0.00000 -0.00023 -0.00003 -0.00001 -0.01141 0.00360 -0.00041 -0.00144 0.00184 0.00061 -0.00110 -0.00204 0.00142 0.00101 -0.00035 -0.00719 0.00646 -0.00249 0.00022 -0.00091 -0.00379 -0.00354 -0.00232 0.00007 0.00060 -0.00074 -0.00438 0.00804 -0.00085 -0.00865 0.00198 0.00024 -0.00484 0.00061 0.00077 0.00323 0.00011 -0.00125 0.00665 -0.00123 0.00871 0.00041 -0.00226 0.00152 0.00039 -0.00233 -0.00154 0.00064 0.00917 0.01758 0.01441 -0.01142 0.00687 0.00587 0.00101 0.00075 -0.00001 -0.00001 0.00446 0.11072 -0.00107 0.00003 -0.00008 0.00032 -0.00029 -0.00043 -0.00007 -0.00009 -1.51595 0.67118 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00002 -0.32928 -0.00446 0.00000 -0.00004 0.00004 0.01751 -0.01755 -0.03540 0.07604 0.04339 0.00369 -0.03371 -0.00893 -0.01597 0.02268 -0.00983 0.00492 -0.02346 -0.00277 -0.01966 0.00076 -0.00040 -0.00002 0.00203 -0.00161 -0.00007 0.00001 -0.00070 -0.00010 -0.00003 -0.03496 0.01103 -0.00128 -0.00453 0.00573 0.00179 -0.00333 -0.00634 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 11 H 1S 2S 12 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 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-0.3617 -17.0674 3.8225 1.5481 -2.0727 -1192.4951 -388.7747 -67.6835 62.5668 52.1182 52.4993 -6.9860 48.0500 -16.5266 -277.8853 -221.4941 -96.3725 -2.8596 21.1011 5.6296 0 0 0 0 0 0 0 0 0 0 0 0 144.51430319999997 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.886233 0.000000 2.683544 3.686183 0.000000 2.690477 3.710629 2.437966 0.000000 5.038456 2.831612 2.359056 4.185330 0.000000 3.963007 2.439153 1.371309 2.817621 1.367911 0.000000 4.476465 1.410115 2.411105 2.413880 2.449453 1.429076 0.000000 3.959451 2.449071 2.781715 1.376962 3.704116 2.440651 1.392545 0.000000 1.812319 4.074018 1.350423 1.351409 3.568508 2.314792 2.664158 2.296696 0.000000 4.806416 2.718212 3.875611 2.116016 4.614909 3.444694 2.173089 1.094147 3.287905 0.000000 5.968946 2.509824 3.288722 4.798247 1.017126 2.081776 2.673663 4.053077 4.392664 4.801501 0.000000 5.060893 3.849372 2.535741 4.745525 1.018230 2.058833 3.357317 4.498580 3.874541 5.480212 1.767846 0.000000 3.0882078 0.8671634 0.6770492 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= 102 102 102 102 102 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2080 NPrTT= 10637 LenC2= 1948 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.20D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -877.667130080149 -877.656566698390 0.010563381759 -877.777129723090 -0.120563024700 -877.770370155878 0.006759567212 -877.786183725700 -0.015813569822 -877.788955113876 -0.002771388175 -877.789017589579 -0.000062475703 -877.789032229634 -0.000014640056 -877.789033591006 -0.000001361372 -877.789000689900 0.000032901107 -877.789000724566 -0.000000034667 -877.789000635239 0.000000089327 -877.789000839463 -0.000000204225 -877.789000843217 -0.000000003753 -877.789000843471 -0.000000000254 -877.789000843483 -0.000000000012 -877.789000843490 -0.000000000007 -877.789000843 17 8.750048427658e+02 -3.054825886031e+03 8.108647013932e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65497480e+00 -5.93414528e-01 -8.57873000e-02 1 2 3 4 5 6 7 8 9 10 11 12 17 9 7 7 7 6 6 6 6 1 1 1 0.038633528 -0.010295715 -0.003691740 -0.058615855 0.012271317 0.005029385 -0.003584083 0.006164017 0.001879136 0.011624287 -0.004609082 -0.000755457 0.002232129 0.008312166 -0.004596185 0.014285858 -0.005134111 0.001375670 0.045362733 -0.014120188 -0.004190019 0.005077541 -0.002554831 -0.001268636 -0.047567000 0.014038772 0.003660184 -0.002452902 -0.003967126 -0.000113590 -0.011696251 0.004359021 0.002144062 0.006700016 -0.004464240 0.000527190 0.058615855 0.017313872 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -877.798426814713 -877.798478256695 -0.000051441982 -877.798478054534 0.000000202160 -877.798478823859 -0.000000769325 -877.798478860694 -0.000000036835 -877.798478884284 -0.000000023590 -877.798478885003 -0.000000000719 -877.798478885138 -0.000000000135 -877.798478885148 -0.000000000010 -877.798478885150 -0.000000000002 -877.798478885 10 8.747324728774e+02 -3.044451640004e+03 8.058589122774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15888474. IVT= 52270 IEndB= 52270 NGot= 402653184 MDV= 387692385 LenX= 387692385 LenY= 387681128 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= 5460 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 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 -100.707183 -24.311884 -14.054927 -14.036224 -14.030319 -10.032284 -10.031434 -10.019941 -9.979006 -9.186203 -7.012321 -6.998619 -6.997144 -1.138489 -0.954232 -0.892555 -0.834612 -0.787355 -0.725333 -0.636654 -0.612193 -0.544164 -0.525982 -0.494375 -0.478434 -0.443031 -0.437906 -0.396292 -0.393568 -0.368991 -0.351648 -0.304339 -0.286337 -0.273259 -0.262052 -0.231650 -0.226310 -0.089229 -0.071308 -0.018871 0.004380 0.053762 0.056531 0.085680 0.128600 0.144043 0.177091 0.208276 0.222633 0.228836 0.245746 0.270883 0.301670 0.311988 0.314772 0.316170 0.335108 0.356112 0.370988 0.387615 0.393405 0.411655 0.455464 0.483080 0.516587 0.536259 0.543380 0.579445 0.609112 0.640418 0.662060 0.663677 0.693971 0.705354 0.727266 0.763203 0.808105 0.827355 0.874993 0.890677 0.926768 0.943870 0.964831 1.038249 1.084057 1.095669 1.200277 1.312452 1.380839 1.442072 1.886754 5.871977 5.896106 5.902355 8.787360 22.269218 22.398209 22.511486 22.603090 31.425164 31.475731 31.502546 52.947832 217.687120 137.016829 37.168051 22.045927 22.045486 22.046081 15.957563 15.956729 15.956123 15.954858 21.398008 20.478352 20.497056 20.498657 3.671076 1.853132 1.972802 2.130209 2.497993 2.398267 1.740686 2.034728 1.629680 1.797722 2.538919 1.663205 1.556923 1.729623 2.225263 1.951620 3.032927 1.487122 1.836234 2.145472 2.369162 2.132652 1.918996 2.032104 1.813680 2.004918 3.030300 2.486979 1.811289 2.291307 1.335511 1.587224 1.976830 1.910210 1.401302 1.428762 1.236579 1.603096 1.721262 1.220991 1.359823 1.382399 2.148577 2.446242 2.468451 2.432988 2.437002 1.478333 2.440540 2.471175 2.041181 3.292884 3.622186 2.069978 2.543833 2.433582 1.774301 2.309573 2.502925 3.044161 2.763586 3.126584 2.723157 2.882161 2.670239 2.905864 3.309694 2.736545 3.130590 2.730952 3.322457 2.644954 3.407020 2.927706 3.726591 3.949752 3.880166 6.415181 16.518040 16.515344 16.581673 34.851352 57.404327 57.400861 57.400366 57.390153 80.070966 80.071486 80.070832 135.435195 561.900356 8.747324728773D+02 PT246.500S 2018-02-14T09:34:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F N N N C C C C H H H 0.072352 -0.154594 -0.006716 0.042757 -0.607375 0.148246 0.217589 -0.335040 -0.320776 0.267854 0.332281 0.343422 0.00000 -10.03228 -10.03143 -10.01994 -9.97901 -9.18620 -7.01232 -6.99862 -6.99714 -1.13849 -0.95423 -0.89255 -0.83461 -0.78735 -0.72533 -0.63665 -0.61219 -0.54416 -0.52598 -0.49438 -0.47843 -0.44303 -0.43791 -0.39629 -0.39357 -0.36899 -0.35165 -0.30434 -0.28634 -0.27326 -0.26205 -0.23165 -0.22631 -0.08923 -0.07131 -0.01887 0.00438 0.05376 0.05653 0.08568 0.12860 0.14404 0.17709 0.20828 0.22263 0.22884 0.24575 0.27088 0.30167 0.31199 0.31477 0.31617 0.33511 0.35611 0.37099 0.38761 0.39340 0.41165 0.45546 0.48308 0.51659 0.53626 0.54338 0.57944 0.60911 0.64042 0.66206 0.66368 0.69397 0.70535 0.72727 0.76320 0.80811 0.82736 0.87499 0.89068 0.92677 0.94387 0.96483 1.03825 1.08406 1.09567 1.20028 1.31245 1.38084 1.44207 1.88675 5.87198 5.89611 5.90236 8.78736 22.26922 22.39821 22.51149 22.60309 31.42516 31.47573 31.50255 52.94783 217.68712 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 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 -100.70718 -24.31188 -14.05493 -14.03622 -14.03032 -10.03228 -10.03143 -10.01994 -9.97901 -9.18620 -7.01232 -6.99862 -6.99714 -1.13849 -0.95423 -0.89255 -0.83461 -0.78735 -0.72533 -0.63665 -0.61219 -0.54416 -0.52598 -0.49438 -0.47843 -0.44303 -0.43791 -0.39629 -0.39357 -0.36899 -0.35165 -0.30434 -0.28634 -0.27326 -0.26205 -0.23165 -0.22631 -0.08923 -0.07131 -0.01887 0.00438 0.05376 0.05653 0.08568 0.12860 0.14404 0.17709 0.20828 0.22263 0.22884 0.24575 0.27088 0.30167 0.31199 0.31477 0.31617 0.33511 0.35611 0.37099 0.38761 0.39340 0.41165 0.45546 0.48308 0.51659 0.53626 0.54338 0.57944 0.60911 0.64042 0.66206 0.66368 0.69397 0.70535 0.72727 0.76320 0.80811 0.82736 0.87499 0.89068 0.92677 0.94387 0.96483 1.03825 1.08406 1.09567 1.20028 1.31245 1.38084 1.44207 1.88675 5.87198 5.89611 5.90236 8.78736 22.26922 22.39821 22.51149 22.60309 31.42516 31.47573 31.50255 52.94783 217.68712 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 -0.00137 0.00000 -0.00001 0.00002 0.00367 -0.00355 0.00373 0.02673 0.01858 0.00104 -0.01089 0.00270 -0.00675 0.00466 -0.00122 -0.00004 -0.00699 0.00000 -0.00722 -0.00003 0.00000 0.00000 0.00036 -0.00003 0.00000 0.00000 -0.00015 0.00000 0.00000 -0.01033 0.00279 -0.00110 0.00000 0.00130 0.00034 -0.00057 -0.00121 0.00105 0.00180 0.00000 -0.00550 0.00683 -0.00245 -0.00004 0.00002 0.00521 -0.00462 -0.00164 0.00050 0.00038 0.00002 -0.00480 0.00878 0.00006 -0.00877 0.00458 0.00004 -0.00543 0.00055 0.00004 -0.00007 -0.00352 0.00001 0.00702 -0.00193 0.00918 -0.00048 -0.00273 0.00184 0.00000 -0.00068 0.00403 -0.00035 0.01649 0.00940 0.01474 -0.01015 0.00593 0.00527 0.00157 0.00072 0.00000 0.00007 0.00472 0.11072 -0.00095 0.00036 -0.00013 0.00032 -0.00028 -0.00041 -0.00006 -0.00008 -1.51583 0.67118 0.00000 0.00000 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-0.01084 0.00567 -0.11037 -0.02389 -0.05276 0.04740 -0.02406 -0.01452 0.00406 -0.00004 -0.00403 -0.02302 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 H 1S 2S 11 H 1S 2S 12 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97485 1.01007 1.09771 0.90646 1.78299 1.80259 1.80158 0.22866 0.22699 0.22777 0.67318 0.92516 0.90426 0.57218 0.92666 0.95810 1.13100 0.86132 1.02690 0.91676 1.10867 1.40295 1.40108 0.35172 0.48942 0.50326 1.15969 0.83040 0.88460 0.71696 0.91215 1.13129 0.90412 -0.10460 0.24565 0.29451 1.15980 0.83030 0.89368 0.73387 1.02277 1.02023 0.87557 0.08625 0.03660 0.28655 1.15904 0.83136 0.81943 0.74120 0.98693 0.97861 1.19248 0.17922 0.20860 0.51816 1.17439 0.81421 0.78008 0.22939 0.87169 0.89639 0.79360 -0.03935 0.11788 0.19131 1.17439 0.81410 0.77190 0.29693 0.70306 0.92727 0.89831 0.02914 -0.03086 0.21084 1.17439 0.81417 0.76896 0.49543 0.86113 0.97370 0.76173 0.10057 0.14867 0.21778 1.17440 0.81436 0.77140 0.50548 0.82834 0.88608 0.81633 0.03477 0.25484 0.22208 0.50824 0.22094 0.48611 0.16739 0.48381 0.16867 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F N N N C C C C H H H 0.012941 -0.193059 0.025223 0.054392 -0.615023 0.170411 0.204901 -0.316538 -0.308079 0.270815 0.346504 0.347512 0.00000 -1.74632512e+00 -6.12915951e-01 7.22111858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4387 -1.5579 0.1835 4.7077 -60.5599 -52.6107 -58.6439 5.1794 0.6271 0.1425 -3.2884 4.6608 -1.3724 5.1794 0.6271 0.1425 -77.9849 -0.9182 8.3780 -42.1081 -20.8751 2.5026 -18.2771 4.0237 3.2990 -0.2415 -1262.5106 -379.4509 -67.3876 69.9804 46.1987 56.4579 -11.4162 46.1932 -18.8156 -286.6783 -231.9767 -94.6641 -7.6766 17.3671 7.4443 0 -877.7984789 4.536E-9 1.071E-4 -2.4448443,3.4651961,-1.0203518,3.8507384,0.4662431,0.1059761 C01 [X(C4H3Cl1F1N3)] -1.7463251 -0.612916 0.0722112 @ -0.000126432 0.000011729 0.000007814 0.000158883 -0.000059141 -0.000032005 -0.000051120 -0.000195677 0.000037160 0.000116224 -0.000052900 -0.000058435 0.000064444 0.000091464 0.000106857 0.000118581 0.000068646 -0.000268973 -0.000233887 0.000096000 0.000112999 -0.000168028 -0.000045495 0.000011509 0.000187635 0.000167438 0.000092466 0.000027196 -0.000005150 -0.000012238 -0.000085360 -0.000034113 0.000003998 -0.000008135 -0.000042801 -0.000001151 144.51430319999997 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000254372 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C4H3ClFN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.51430319999997 0 1 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28629.inp" -scrdir="/scratch/" chk=000254372-Freq.chk nprocshared=4 mem=3GB #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 000254372 1 2 3 4 5 6 7 8 9 10 11 12 35 19 14 14 14 12 12 12 12 1 1 1 34.9688527 18.9984033 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 2 2 2 0 0 0 0 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 (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| 0.000311 0.000122 0.002102 0.000761 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.418059e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.0617965796 104 240 104 37 37 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 144.51430319999997 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; 0.000000 5.886233 0.000000 2.683543 3.686183 0.000000 2.690476 3.710630 2.437966 0.000000 5.038455 2.831612 2.359056 4.185330 0.000000 3.963006 2.439153 1.371309 2.817620 1.367911 0.000000 4.476465 1.410115 2.411106 2.413880 2.449453 1.429076 0.000000 3.959450 2.449071 2.781715 1.376963 3.704115 2.440650 1.392545 0.000000 1.812319 4.074018 1.350423 1.351409 3.568507 2.314792 2.664158 2.296696 0.000000 4.806415 2.718213 3.875611 2.116016 4.614909 3.444694 2.173089 1.094147 3.287904 0.000000 5.968946 2.509823 3.288722 4.798247 1.017126 2.081776 2.673663 4.053076 4.392663 4.801500 0.000000 5.060892 3.849372 2.535741 4.745524 1.018230 2.058833 3.357317 4.498580 3.874541 5.480211 1.767846 0.000000 C4H3ClFN3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 144.51430319999997 AuxInfo=1/0/N:8,7,6,9,1,2,5,4,3/CRV:1.3,2.3,3.3,4.3,8.2,9.2/rA:12ClFN2N2NC3C3C3C3HHH/rB:;;;;s3s5;s2s6;s4s7;s1s3s4;s8;s5;s5;/rC:;;;;;;;;;;;; 3.0882083 0.8671634 0.6770493 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= 2080 NPrTT= 10637 LenC2= 1948 LenP2D= 7113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 2.20D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 101 101 101 101 101 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -877.684880380908 -877.669303442858 0.015576938050 -877.785587278124 -0.116283835266 -877.776857099644 0.008730178479 -877.795322160200 -0.018465060555 -877.798405883090 -0.003083722890 -877.798487954937 -0.000082071846 -877.798499642858 -0.000011687921 -877.798501964187 -0.000002321329 -877.798494500131 0.000007464056 -877.798494427364 0.000000072767 -877.798494507487 -0.000000080123 -877.798494672398 -0.000000164911 -877.798494684250 -0.000000011852 -877.798494684505 -0.000000000255 -877.798494684578 -0.000000000074 -877.798494684583 -0.000000000005 -877.798494684579 0.000000000004 -877.798494685 18 8.747323763324e+02 -3.044451488694e+03 8.058588210978e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15888642. IVT= 52438 IEndB= 52438 NGot= 402653184 MDV= 387692217 LenX= 387692217 LenY= 387680960 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= 5460 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 402652956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15866017. 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 6.36D-15 2.56D-09 XBig12= 2.46D+02 1.03D+01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 6.36D-15 2.56D-09 XBig12= 7.12D+01 1.95D+00. 36 vectors produced by pass 2 Test12= 6.36D-15 2.56D-09 XBig12= 5.88D-01 2.20D-01. 36 vectors produced by pass 3 Test12= 6.36D-15 2.56D-09 XBig12= 1.49D-03 7.84D-03. 34 vectors produced by pass 4 Test12= 6.36D-15 2.56D-09 XBig12= 4.06D-07 8.15D-05. 7 vectors produced by pass 5 Test12= 6.36D-15 2.56D-09 XBig12= 6.82D-11 1.76D-06. 2 vectors produced by pass 6 Test12= 6.36D-15 2.56D-09 XBig12= 2.89D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 187 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.700 -5.594 78.949 -0.005 -0.001 29.003 224.466 -21.034 172.459 -0.014 -0.012 40.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT199.600S 2018-02-14T09:35:27.000+01:00 -100.70719 -24.31188 -14.05493 -14.03622 -14.03031 -10.03229 -10.03144 -10.01995 -9.97901 -9.18621 -7.01233 -6.99862 -6.99715 -1.13849 -0.95423 -0.89256 -0.83461 -0.78736 -0.72534 -0.63666 -0.61219 -0.54417 -0.52598 -0.49438 -0.47843 -0.44303 -0.43791 -0.39629 -0.39357 -0.36899 -0.35165 -0.30434 -0.28633 -0.27326 -0.26205 -0.23165 -0.22631 -0.08923 -0.07131 -0.01887 0.00436 0.05376 0.05653 0.08568 0.12859 0.14403 0.17711 0.20828 0.22264 0.22872 0.24567 0.27086 0.30161 0.31198 0.31475 0.31617 0.33509 0.35610 0.37098 0.38758 0.39343 0.41167 0.45543 0.48310 0.51658 0.53626 0.54337 0.57946 0.60915 0.64042 0.66205 0.66368 0.69394 0.70538 0.72752 0.76320 0.80811 0.82739 0.87501 0.89069 0.92678 0.94389 0.96485 1.03824 1.08405 1.09563 1.20027 1.31248 1.38072 1.44205 1.88675 5.87197 5.89618 5.90234 8.78737 22.26921 22.39821 22.51149 22.60308 31.42516 31.47574 31.50255 52.94783 217.68711 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F N N N C C C C H H H 0.012989 -0.193019 0.025283 0.054490 -0.614974 0.170379 0.204915 -0.316625 -0.308304 0.270853 0.346508 0.347504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl F N N N C C C C 0.012989 -0.193019 0.025283 0.054490 0.079038 0.170379 0.204915 -0.045772 -0.308304 0.00000 -1.68145593e+00 7.76208707e-01 2.83824294e-04 1.08700364e+02 -5.59379195e+00 7.89491024e+01 -4.96399420e-03 -1.02779419e-03 2.90027030e+01 -5.8820 -3.6030 -0.0006 0.0020 0.0032 9.5469 100.7329 201.1528 243.5651 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 100.7308 201.1524 243.5650 262.4628 342.7780 370.5438 422.5559 468.9616 509.3639 537.0880 555.4134 622.4807 658.0051 741.0541 763.2097 891.8741 906.3522 999.7601 1135.1917 1165.8921 1270.4762 1306.1706 1337.3341 1453.5347 1530.7601 1568.5899 1630.4275 3169.4359 3546.4413 3698.4002 14.1717 6.7895 6.1655 7.1708 7.9873 22.4016 3.0508 4.7794 1.0933 8.1035 1.2519 8.5416 11.2909 8.0928 8.6635 5.2412 1.4406 2.6131 4.4432 3.4776 4.3806 1.9262 6.9424 5.8140 5.6718 2.4968 1.8627 1.0937 1.0450 1.1053 0.0847 0.1619 0.2155 0.2910 0.5529 1.8122 0.3209 0.6193 0.1671 1.3773 0.2275 1.9500 2.8803 2.6185 2.9732 2.4563 0.6972 1.5389 3.3736 2.7851 4.1660 1.9362 7.3154 7.2373 7.8305 3.6195 2.9175 6.4734 7.7437 8.9078 0.1421 5.1103 3.3003 7.6536 0.1521 1.5167 14.0032 14.0262 120.8105 1.6402 201.5672 42.6131 1.7076 1.0633 12.9497 29.2035 16.9011 40.3804 0.2414 188.1038 108.1489 67.5372 137.3331 137.0957 1.4265 95.1321 456.2142 6.8299 135.2785 60.8752 17 9 7 7 7 6 6 6 6 1 1 1 0.00 0.00 0.29 0.00 0.00 0.53 0.00 0.00 -0.23 0.00 0.00 -0.44 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.29 0.00 0.00 -0.24 0.00 0.00 -0.37 0.00 0.00 -0.08 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 0.46 0.00 0.00 -0.17 0.00 0.00 -0.35 0.00 0.00 0.14 0.00 0.00 0.09 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