Gaussian 09 GINC-KIMIK2030 CBGUSER 000219158 EM64L-G09RevD.01 28-Nov-2017 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 149.534 0 1 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12017.inp" -scrdir="/scratch/" chk=000219158.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 000219158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 9 3 16 10 5 6 10 7 11 8 12 9 13 9 14 15 1.7252 1.389 1.0156 1.3035 1.4079 1.4066 1.4752 1.3956 1.0904 1.3964 1.0932 1.3974 1.09 1.3965 1.0903 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 10 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 4 15 15 102.9413 111.9308 119.6949 118.3883 121.9168 120.3731 120.2325 119.3943 120.3529 119.881 119.766 118.7595 120.6625 120.578 118.7965 120.5813 120.6222 118.9451 119.0318 122.0231 120.1065 123.7895 116.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 2 3 3 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 3 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 4 15 7 11 7 11 8 12 8 12 3 15 3 15 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 7 -179.9919 179.9867 -0.0048 0.0024 179.9991 -179.9986 -0.0019 -0.0025 -179.999 179.9985 0.0019 179.9518 -0.0561 -0.0491 179.9429 -0.0008 179.9974 -179.9975 0.0007 0.001 -179.9976 179.9976 -0.001 -179.9978 -0.0008 0.004 -179.999 179.9976 0.0006 -0.0038 179.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 14762 LenC2= 2700 LenP2D= 9606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.17D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01093 0.01440 0.01719 0.01735 0.02011 0.02060 0.02074 0.02108 0.02128 0.02132 0.02136 0.02137 0.02969 0.14176 0.16000 0.16000 0.16001 0.16076 0.17014 0.18869 0.22001 0.22203 0.23480 0.24992 0.25000 0.26268 0.33226 0.34446 0.34771 0.34780 0.34803 0.35008 0.35679 0.41471 0.41696 0.44601 0.44941 0.45405 0.46167 0.48443 0.49426 0.69532 RFO step: Lambda=-2.00424808D-05 EMin= 1.09349064D-02 1 2 3 0.00119008 0.00000165 0.00000000 0.00000107 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 3.44789 2.75594 1.87116 2.49039 2.68838 2.69446 2.77326 2.66551 2.07234 2.65780 2.06817 2.66163 2.06763 2.66960 2.06820 2.08330 1.79823 1.91510 2.07337 2.07398 2.13584 2.11240 2.09141 2.07937 2.10649 2.07860 2.09810 2.07143 2.10907 2.10269 2.07762 2.10719 2.09838 2.07968 2.07844 2.12506 2.11076 2.10390 2.06853 3.14156 3.14158 -0.00002 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14158 3.14158 -0.00001 3.14145 -0.00013 -0.00015 3.14146 -0.00001 3.14159 -3.14159 0.00000 0.00000 3.14158 -3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00001 0.00001 -3.14157 -0.00096 0.00069 0.00129 -0.00060 -0.00050 -0.00058 0.00052 0.00040 -0.00019 0.00045 -0.00006 -0.00060 -0.00036 -0.00065 -0.00037 0.00003 -0.00053 -0.00079 0.00017 -0.00003 -0.00014 -0.00006 -0.00011 0.00017 -0.00003 -0.00004 0.00007 -0.00026 0.00014 0.00012 -0.00029 0.00020 0.00009 -0.00020 -0.00027 0.00047 -0.00001 0.00022 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 0.00077 0.00022 0.00018 -0.00007 -0.00003 -0.00010 -0.00010 -0.00004 -0.00014 0.00000 -0.00024 -0.00005 -0.00021 -0.00004 -0.00009 0.00020 0.00041 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00024 0.00009 0.00015 -0.00022 0.00011 0.00011 -0.00018 -0.00022 0.00039 0.00013 -0.00028 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00212 0.00223 0.00278 -0.00074 -0.00102 -0.00117 0.00158 0.00109 -0.00050 0.00118 -0.00017 -0.00120 -0.00104 -0.00128 -0.00107 0.00007 -0.00282 -0.00281 0.00063 -0.00009 -0.00054 -0.00014 -0.00088 0.00102 -0.00002 -0.00040 0.00043 -0.00112 0.00068 0.00043 -0.00122 0.00101 0.00021 -0.00079 -0.00107 0.00187 0.00017 0.00100 -0.00117 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00008 0.00007 0.00008 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00179 0.00300 0.00301 -0.00056 -0.00109 -0.00119 0.00148 0.00099 -0.00054 0.00104 -0.00017 -0.00144 -0.00109 -0.00148 -0.00111 -0.00002 -0.00262 -0.00239 0.00067 -0.00008 -0.00059 -0.00012 -0.00087 0.00099 -0.00002 -0.00037 0.00039 -0.00135 0.00077 0.00058 -0.00144 0.00112 0.00032 -0.00097 -0.00129 0.00226 0.00030 0.00072 -0.00103 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00009 0.00008 0.00009 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 3.44610 2.75895 1.87416 2.48983 2.68728 2.69327 2.77474 2.66650 2.07179 2.65883 2.06800 2.66019 2.06655 2.66811 2.06709 2.08329 1.79562 1.91270 2.07404 2.07389 2.13525 2.11228 2.09055 2.08036 2.10647 2.07822 2.09849 2.07008 2.10984 2.10327 2.07618 2.10831 2.09870 2.07871 2.07715 2.12732 2.11106 2.10463 2.06750 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 3.14154 -0.00005 -0.00006 3.14154 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001290 0.000325 0.004934 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.027851e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 9 3 16 10 5 6 10 7 11 8 12 9 13 9 14 15 1.8245 1.4584 0.9902 1.3179 1.4226 1.4258 1.4675 1.4105 1.0966 1.4064 1.0944 1.4085 1.0941 1.4127 1.0944 1.1024 -DE/DX = -0.001|-DE/DX = 0.0007|-DE/DX = 0.0013|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 3 2 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 3 3 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 16 10 6 10 10 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 4 15 15 103.0313 109.7269 118.7953 118.8301 122.3746 121.0315 119.8292 119.1393 120.6932 119.0948 120.212 118.6843 120.8405 120.4752 119.039 120.7329 120.2281 119.1572 119.0861 121.7568 120.9374 120.5449 118.5178 -DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 16 2 2 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 2 3 3 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 3 10 10 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 10 4 15 7 11 7 11 8 12 8 12 3 15 3 15 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 179.998 -180.0008 -0.0013 0.0008 -179.9996 -179.9994 0.0002 -0.0007 179.999 179.9995 -0.0008 179.9919 -0.0076 -0.0083 179.9922 -0.0003 179.9998 -180.0 0.0002 0.0002 179.9994 -179.9995 -0.0003 180.0001 -0.0002 0.0 179.9996 -180.0001 0.0003 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.078117 0.000000 6.752076 1.389030 0.000000 4.505105 3.625332 2.409259 0.000000 3.987847 4.703190 3.664720 1.407869 0.000000 3.988958 4.255808 2.873475 1.406566 2.433617 0.000000 2.694961 5.993284 4.838726 2.432467 1.395638 2.810387 0.000000 2.695387 5.647991 4.268659 2.431729 2.809679 1.396376 2.443873 0.000000 1.725248 6.364141 5.055418 2.779857 2.403589 2.403895 1.397408 1.396492 0.000000 5.979806 2.231798 1.303482 1.475238 2.476563 2.519688 3.766098 3.795016 4.254635 0.000000 4.846644 4.754744 3.980796 2.171826 1.090356 3.424092 2.151855 3.900032 3.392207 2.681971 0.000000 4.854023 3.927650 2.571267 2.169246 3.424593 1.093198 3.903581 2.158855 3.397403 2.748042 4.328600 0.000000 2.844842 6.868277 5.797108 3.424316 2.165095 3.900370 1.090034 3.428400 2.165799 4.640678 2.486730 4.993568 0.000000 2.846796 6.328712 4.941094 3.423163 3.899891 2.165087 3.429052 1.090255 2.165623 4.681712 4.990233 2.493805 4.324181 0.000000 6.519395 2.464064 2.125130 2.196847 2.641726 3.476576 4.035759 4.628142 4.824869 1.103362 2.375373 3.833667 4.717263 5.597187 0.000000 8.612445 1.015569 1.895422 4.301257 5.505847 4.663870 6.725032 6.052539 6.932246 3.042889 5.670121 4.106426 7.659935 6.592529 3.445569 0.000000 4.8799407 0.4572566 0.4180818 -9.92903 -9.92135 -9.92098 -9.92038 -9.91618 -9.19068 -7.01590 -7.00269 -7.00198 -1.02170 -0.83571 -0.80913 -0.77141 -0.69920 -0.68109 -0.58172 -0.57195 -0.52685 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0.00414 -0.00363 1.18902 0.57837 0.63607 -0.00160 0.83749 1.83047 0.63634 -0.01283 -2.05813 -0.13431 0.00155 1.32154 0.69447 -0.21322 -0.14683 0.00394 -0.66320 -0.44071 0.00000 0.73028 -0.32820 0.53044 1.41336 -0.22366 0.63699 -1.19139 0.95123 0.92347 0.03703 -1.66154 0.80605 -0.68622 -0.52373 -1.88472 1.01594 -0.10683 -2.74134 -1.21096 0.22431 0.00008 0.00766 -0.01206 -0.04491 -0.10001 0.04424 -0.02227 -0.07488 0.02627 0.09036 -0.01180 -0.15444 -0.03731 -0.00888 0.00000 0.00033 -0.00009 0.00000 0.00003 0.00008 0.00003 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.09728 -0.01548 -0.08841 -0.05925 -0.00155 0.05540 -0.06685 -0.06902 -0.09125 -0.14122 -0.03831 0.08598 -0.02578 -0.04929 0.01874 0.00139 -0.12293 -0.00002 -0.05926 -0.01067 0.00002 -0.00283 0.00000 0.00005 0.10278 0.00000 -0.00002 0.00000 0.00003 0.09167 0.15676 -0.10704 0.00008 0.00040 0.00248 0.00637 -0.01221 -0.01660 0.01010 -0.01510 0.03431 0.01770 -0.00002 -0.00002 0.01474 -0.02309 0.00002 -0.05967 -0.00211 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-0.00003 -0.05889 0.06581 -0.10808 -0.18416 -0.00211 -0.00004 0.09659 0.08116 -0.00320 0.00046 -0.16185 -0.23226 -0.04119 0.00159 0.25386 -0.04842 -0.00023 -0.05972 -0.04894 0.23440 -0.05933 -0.00050 0.19523 0.15381 -0.00012 -0.03808 -0.01002 -0.00027 1.58995 1.30218 -0.33464 -0.04151 0.03030 0.02216 -0.08163 0.12526 -0.00112 -0.02352 -0.00615 -0.04154 -0.01804 0.10949 0.18796 0.05327 0.00283 0.00000 -0.00268 -0.00121 -0.01484 -0.01601 -0.00094 -0.00113 0.00162 -0.00351 0.00095 -0.00576 0.01063 -0.03637 -0.00325 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74381 1.22405 0.97428 1.01009 1.08679 0.92502 1.78354 1.80331 1.80218 0.22822 0.22689 0.22764 0.68642 0.93497 0.91322 0.52964 0.94498 0.96289 1.13247 0.85926 0.96235 0.93573 0.92533 1.13778 1.33271 0.21120 0.37115 0.52887 1.16007 0.82993 0.92166 0.78187 0.77809 1.15417 0.87545 -0.02162 0.28504 0.28637 1.17435 0.81402 0.76015 0.38904 0.90268 0.92926 0.78611 -0.11243 -0.30931 0.21317 1.17437 0.81404 0.75445 0.53843 0.92574 0.93941 0.75974 0.08615 0.14120 0.24694 1.17436 0.81403 0.75435 0.54935 0.93348 0.94087 0.74943 0.09034 0.12680 0.22050 1.17435 0.81408 0.75296 0.50242 0.93531 0.92150 0.77643 0.05561 0.05001 0.22593 1.17435 0.81406 0.75294 0.50687 0.92459 0.93487 0.77206 -0.01378 0.11029 0.22993 1.17439 0.81399 0.75802 0.59108 0.79578 0.96607 0.83373 -0.05887 0.01865 0.25233 1.17437 0.81408 0.76932 0.50433 0.90650 0.91680 0.78173 0.07082 0.17202 0.22263 0.51716 0.24590 0.51230 0.21699 0.51382 0.22917 0.51367 0.22956 0.50831 0.26212 0.47183 0.14974 -1.4968 0.0523 0.0004 1.4977 -63.2894 -56.0330 -68.0110 5.3275 0.0019 0.0011 -0.8449 6.4115 -5.5665 5.3275 0.0019 0.0011 -137.6599 8.1491 -0.0017 -26.6609 -25.9024 -0.0207 -26.2919 1.0743 0.0031 -0.0058 -2402.8257 -313.0626 -71.4547 210.6014 0.1260 24.5710 -0.0111 0.0015 -0.0156 -443.1579 -461.1217 -78.5744 0.0217 -0.0070 8.2394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.277680 0.000000 6.906385 1.458383 0.000000 4.644537 3.674526 2.424664 0.000000 4.106157 4.747912 3.696415 1.422629 0.000000 4.107291 4.353778 2.909466 1.425845 2.451743 0.000000 2.795859 6.064030 4.887873 2.466242 1.410526 2.836866 0.000000 2.798328 5.753616 4.314491 2.461376 2.829253 1.406446 2.464538 0.000000 1.824544 6.462635 5.111796 2.819996 2.424981 2.429538 1.408474 1.412691 0.000000 6.111524 2.271803 1.317858 1.467545 2.488185 2.535267 3.792955 3.818270 4.287029 0.000000 4.963461 4.775425 4.011055 2.185981 1.096633 3.448541 2.167624 3.925876 3.417398 2.696585 0.000000 4.971993 4.037830 2.600775 2.179082 3.440973 1.094428 3.931261 2.173700 3.426524 2.758384 4.350464 0.000000 2.925521 6.931212 5.848476 3.460488 2.183828 3.930962 1.094145 3.453239 2.178098 4.671011 2.505496 5.025375 0.000000 2.923541 6.451876 4.993498 3.456943 3.923622 2.179255 3.451146 1.094445 2.179510 4.710963 5.020222 2.516470 4.349767 0.000000 6.686804 2.407897 2.104480 2.216732 2.694236 3.510624 4.102818 4.677182 4.891634 1.102437 2.434012 3.849432 4.791303 5.647792 0.000000 8.830435 0.990175 1.938697 4.349609 5.546881 4.776884 6.800116 6.179397 7.045565 3.063457 5.679560 4.243352 7.724716 6.746572 3.367914 0.000000 4.8422724 0.4378507 0.4015423 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= 115 116 116 116 116 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2926 NPrTT= 14762 LenC2= 2693 LenP2D= 9535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.00D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 115 115 115 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.560474436661 -859.588573361387 -0.028098924725 -859.678894074745 -0.090320713358 -859.663193994215 0.015700080530 -859.709801478502 -0.046607484288 -859.713704837622 -0.003903359120 -859.713924932806 -0.000220095184 -859.713941283462 -0.000016350656 -859.713942465095 -0.000001181633 -859.714024728794 -0.000082263700 -859.714024758922 -0.000000030128 -859.714024727590 0.000000031332 -859.714024918198 -0.000000190608 -859.714024931093 -0.000000012895 -859.714024932173 -0.000000001080 -859.714024932238 -0.000000000065 -859.714024932235 0.000000000003 -859.714024932237 -0.000000000002 -859.714024932 18 8.570023440492e+02 -3.084776249175e+03 8.385482813939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27378920. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.88872922e-01 2.05653187e-02 1.54112782e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045397287 -0.005999281 -0.000004023 -0.047034421 -0.010225894 -0.000004951 0.026883058 -0.016149668 -0.000007597 -0.019454920 0.004217324 -0.000003802 -0.001961339 0.005618430 0.000002226 -0.001633283 -0.011903207 -0.000007864 0.002268248 0.007146671 -0.000001704 -0.004262149 -0.007853950 -0.000001796 -0.020280155 0.005250106 0.000004184 0.018198496 0.009000611 0.000015050 -0.002040712 0.003394920 0.000001059 -0.001668724 0.000676809 0.000002048 0.002272276 0.001600508 0.000001033 0.001725223 -0.002049201 0.000001771 -0.004972977 -0.001617255 -0.000007173 0.006564093 0.018893078 0.000011540 0.047034421 0.012434494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -859.722493534954 -859.722545746818 -0.000052211863 -859.722502451931 0.000043294887 -859.722569594571 -0.000067142641 -859.722571664705 -0.000002070133 -859.722644820198 -0.000073155493 -859.722644738242 0.000000081955 -859.722644815471 -0.000000077228 -859.722645013065 -0.000000197595 -859.722645028620 -0.000000015555 -859.722645029656 -0.000000001035 -859.722645029694 -0.000000000038 -859.722645029698 -0.000000000005 -859.722645029697 0.000000000002 -859.722645030 14 8.565145104407e+02 -3.065495953621e+03 8.291777549335e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27378134. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.00001 -0.01290 0.00001 -0.05002 0.07518 0.10869 -0.15253 -0.00003 -0.00007 -0.13024 0.07708 0.06430 -0.15071 -0.00013 -0.17341 -0.06148 0.00015 0.24855 -0.07593 -0.00002 -0.06558 -0.11540 0.02628 0.21614 0.21841 0.00014 0.07832 -0.00001 -0.00921 -0.03728 0.09055 0.92584 1.52044 -1.07785 -0.11303 -0.03665 -0.15033 -0.08439 -0.17283 0.00491 -0.01007 -0.02689 -0.02361 -0.01442 0.08191 0.17664 0.07254 -0.11023 0.00000 -0.00065 -0.00121 -0.01520 -0.01721 -0.00137 -0.00207 0.00308 -0.00577 0.00038 -0.00686 0.01322 -0.05059 -0.00329 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 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97460 1.01042 1.08844 0.92834 1.78208 1.80307 1.80233 0.22887 0.22724 0.22790 0.66061 0.92798 0.91190 0.56840 0.96269 0.97860 1.13252 0.85924 0.96566 0.93403 0.90760 1.13317 1.33668 0.22786 0.37186 0.54499 1.16023 0.82980 0.92930 0.82054 0.75538 1.12515 0.86942 0.01094 0.27730 0.29049 1.17437 0.81404 0.75954 0.40184 0.89893 0.92260 0.78414 -0.11622 -0.30314 0.21654 1.17440 0.81406 0.75438 0.55360 0.91596 0.93470 0.75542 0.08551 0.13690 0.24873 1.17439 0.81405 0.75470 0.55908 0.92602 0.93540 0.74662 0.09115 0.12586 0.22359 1.17438 0.81411 0.75400 0.51642 0.92679 0.92027 0.77101 0.04856 0.05130 0.22908 1.17438 0.81409 0.75406 0.52076 0.91608 0.93310 0.76707 -0.01768 0.10656 0.23261 1.17453 0.81400 0.75412 0.63272 0.75136 0.95283 0.82078 -0.04095 -0.00966 0.25090 1.17439 0.81407 0.77240 0.50864 0.90734 0.91845 0.76979 0.05778 0.17058 0.22140 0.51383 0.25064 0.51126 0.21891 0.51100 0.23114 0.51087 0.23214 0.50742 0.25174 0.48503 0.14293 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.051317 -0.413619 -0.068549 0.447374 -0.373652 -0.350852 -0.205931 -0.201037 -0.100635 -0.314853 0.235530 0.269829 0.257858 0.256986 0.240836 0.372033 0.00000 -5.71055939e-01 8.00279157e-02 5.07927213e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4515 0.2034 0.0000 1.4657 -65.5654 -56.1444 -68.3962 4.8799 0.0012 0.0012 -2.1967 7.2243 -5.0275 4.8799 0.0012 0.0012 -146.3150 9.1674 -0.0098 -25.9941 -23.6638 -0.0111 -28.0309 1.2636 -0.0014 -0.0011 -2528.9342 -313.8019 -72.1450 208.7647 0.0448 23.7363 -0.0080 -0.0017 -0.0159 -470.1457 -484.8499 -79.1456 0.0063 -0.0013 8.9015 0 -859.722645 3.938E-9 5.89E-4 -1.6332083,5.3710592,-3.7378509,3.6280497,0.000917,0.0009242 C01 [X(C7H6Cl1N1O1)] -0.5710559 0.0800279 0.0000051 @ -0.000955940 0.000103523 0.000000052 -0.000020584 0.001919593 -0.000000023 0.001179427 -0.000489969 0.000001008 0.001218778 -0.000093378 0.000000197 -0.000705106 -0.000154177 0.000000195 -0.000758995 0.000611771 -0.000000400 0.001199818 -0.000092410 0.000000065 0.001253978 -0.000279465 0.000000515 -0.000350345 0.000026689 0.000000021 -0.001408872 -0.000330313 -0.000000497 -0.000055349 -0.000226368 -0.000000061 -0.000003170 0.000077051 -0.000000267 -0.000211273 -0.000292317 -0.000000067 -0.000097286 0.000362414 -0.000000333 0.000178800 0.000098616 -0.000000262 -0.000463881 -0.001241261 -0.000000143 149.534 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000219158 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 149.534 0 1 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11461.inp" -scrdir="/scratch/" chk=000219158-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 000219158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 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 (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| 0.001917 0.000587 0.005909 0.001671 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.330314e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.0810463157 120 276 120 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 8.277680 0.000000 6.906386 1.458382 0.000000 4.644537 3.674526 2.424664 0.000000 4.106157 4.747912 3.696415 1.422629 0.000000 4.107291 4.353777 2.909466 1.425845 2.451743 0.000000 2.795860 6.064029 4.887872 2.466242 1.410526 2.836865 0.000000 2.798327 5.753616 4.314492 2.461377 2.829254 1.406446 2.464538 0.000000 1.824544 6.462635 5.111796 2.819996 2.424982 2.429538 1.408474 1.412691 0.000000 6.111524 2.271803 1.317858 1.467545 2.488185 2.535267 3.792955 3.818270 4.287029 0.000000 4.963461 4.775424 4.011054 2.185981 1.096632 3.448540 2.167624 3.925877 3.417398 2.696585 0.000000 4.971993 4.037829 2.600776 2.179082 3.440973 1.094429 3.931261 2.173701 3.426525 2.758383 4.350464 0.000000 2.925522 6.931212 5.848476 3.460488 2.183828 3.930962 1.094145 3.453239 2.178098 4.671011 2.505496 5.025375 0.000000 2.923540 6.451876 4.993499 3.456943 3.923622 2.179255 3.451146 1.094444 2.179510 4.710963 5.020221 2.516471 4.349767 0.000000 6.686805 2.407896 2.104479 2.216733 2.694236 3.510624 4.102818 4.677183 4.891634 1.102437 2.434012 3.849432 4.791303 5.647792 0.000000 8.830435 0.990175 1.938697 4.349609 5.546882 4.776885 6.800116 6.179398 7.045565 3.063457 5.679560 4.243352 7.724716 6.746572 3.367914 0.000000 C7H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 149.534 AuxInfo=1/0/N:5,6,7,8,10,4,9,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:16ClON2C3C3C3C3C3C3C3HHHHHH/rB:;s2;;s4;s4;s5;s6;s1s7s8;s3s4;s5;s6;s7;s8;s10;s2;/rC:;;;;;;;;;;;;;;;; 4.8422724 0.4378507 0.4015422 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= 2926 NPrTT= 14762 LenC2= 2693 LenP2D= 9535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 8.00D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 115 115 115 116 116 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -859.581633013843 -859.597831590568 -0.016198576725 -859.686513224903 -0.088681634335 -859.670692050728 0.015821174175 -859.717897371751 -0.047205321023 -859.722175314367 -0.004277942617 -859.722549306247 -0.000373991879 -859.722565497092 -0.000016190846 -859.722569334028 -0.000003836936 -859.722648354245 -0.000079020217 -859.722648235599 0.000000118646 -859.722648361043 -0.000000125443 -859.722648565022 -0.000000203980 -859.722648588206 -0.000000023183 -859.722648590686 -0.000000002480 -859.722648590833 -0.000000000147 -859.722648590840 -0.000000000008 -859.722648590839 0.000000000001 -859.722648591 18 8.565145444142e+02 -3.065496114979e+03 8.291778756583e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27378330. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27366227. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 5.96D+02 2.11D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 1.28D+02 2.15D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 8.54D-01 2.20D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 1.39D-03 5.39D-03. 41 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 2.45D-07 7.31D-05. 10 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 2.35D-11 6.12D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 3.09D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 245 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.242 5.712 89.045 0.001 0.006 35.491 385.205 26.588 188.354 0.004 0.016 50.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT361.800S 2017-11-28T08:36:59.000+01:00 -100.70923 -18.81094 -14.06210 -9.97741 -9.94845 -9.93932 -9.93091 -9.93059 -9.93003 -9.92584 -9.18820 -7.01393 -7.00032 -6.99985 -0.99278 -0.82320 -0.80637 -0.76571 -0.70064 -0.68625 -0.58513 -0.57292 -0.52602 -0.48616 -0.46394 -0.42639 -0.42485 -0.39872 -0.39674 -0.37807 -0.37320 -0.35173 -0.33755 -0.32741 -0.30344 -0.27454 -0.25508 -0.24906 -0.24191 -0.20831 -0.09216 -0.05828 -0.02101 -0.01117 0.01296 0.06288 0.08826 0.09686 0.11629 0.13877 0.14612 0.14937 0.17545 0.20588 0.21608 0.22032 0.25283 0.28755 0.29182 0.30020 0.31608 0.31777 0.34300 0.34532 0.36655 0.36908 0.37888 0.38134 0.39740 0.40740 0.41675 0.41858 0.43965 0.45846 0.48213 0.49430 0.51056 0.54255 0.55400 0.58881 0.60484 0.61483 0.63336 0.64873 0.67127 0.68246 0.69157 0.73079 0.77806 0.80375 0.84511 0.86686 0.92553 0.93709 0.96352 0.97358 0.99524 1.03306 1.07692 1.14292 1.18975 1.21752 1.30507 1.41727 1.43540 1.59402 5.86857 5.89986 5.90316 8.79428 22.24625 22.48168 22.54927 22.56496 22.63618 22.68287 22.75470 31.45362 41.42897 217.69506 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N C C C C C C C H H H H H H -0.051299 -0.413621 -0.068550 0.447400 -0.373638 -0.350897 -0.205933 -0.201019 -0.100668 -0.314840 0.235527 0.269832 0.257860 0.256983 0.240832 0.372032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O N C C C C C C C -0.051299 -0.041589 -0.068550 0.447400 -0.138111 -0.081065 0.051927 0.055964 -0.100668 -0.074008 0.00000 -5.72336884e-01 6.98660742e-02 5.31521048e-06 1.88242443e+02 5.71162896e+00 8.90454641e+01 7.60058444e-04 5.93978745e-03 3.54907907e+01 -0.0027 0.0016 0.0023 3.1033 7.8043 11.1273 66.3727 117.5569 126.6812 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.2892 117.5481 126.5282 194.7841 266.5470 295.4817 359.7811 409.1689 419.2656 421.1315 475.8722 515.0159 624.4283 678.8443 717.1439 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