Gaussian 09 GINC-KIMIK2026 CBGUSER 000249154 EM64L-G09RevD.01 3-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 239.40306099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,3,1,2,6,5,4/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:17ClClClP4O1NC3C3C3C3C3C3HHHHH/rB:;;s1s2;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9766.inp" -scrdir="/scratch/" chk=000249154.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 000249154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 31 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 4 4 12 5 6 7 13 8 9 10 14 11 15 12 16 12 17 2.0062 2.006 1.7225 1.4705 1.727 1.4278 1.0373 1.4137 1.4084 1.3934 1.0881 1.3948 1.097 1.3975 1.0912 1.3974 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 2 2 5 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 3 3 10 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 6 5 6 6 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 100.0426 115.2015 101.6878 115.2142 101.6905 120.0991 124.9557 119.8111 115.2333 116.6362 123.0954 120.2683 119.904 120.6977 119.3983 119.506 122.1804 118.3136 119.1391 120.3972 120.4637 119.6014 120.0021 120.3965 119.1627 119.2561 121.5812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 1 1 2 2 5 5 4 4 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 17 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 13 7 13 7 13 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 3 11 3 11 3 10 3 10 128.5138 -51.4771 -128.5039 51.5052 0.0148 -179.9762 179.9979 0.0012 -0.0108 179.9925 -179.9865 0.0156 0.0103 -179.9875 179.9842 -0.019 -0.0124 179.9844 -0.0011 179.9992 179.9968 -0.0029 0.0053 -179.9943 -179.9916 0.0088 179.9939 -0.0061 -0.0064 179.9936 -179.9961 0.004 0.0035 -179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 102 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 17 17 17 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= 4851 NPrTT= 22841 LenC2= 4139 LenP2D= 13006. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.09D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01321 0.01566 0.01704 0.01768 0.01965 0.02038 0.02066 0.02112 0.02123 0.02135 0.02142 0.02152 0.08194 0.10541 0.15413 0.15987 0.16001 0.16002 0.16085 0.16271 0.21979 0.22246 0.23216 0.23853 0.24759 0.24959 0.25000 0.25086 0.29401 0.32237 0.33889 0.33902 0.34548 0.34669 0.35023 0.35813 0.40836 0.41619 0.42530 0.44423 0.45424 0.46169 0.48592 0.52657 0.62014 RFO step: Lambda=-8.86100594D-06. 1 2 3 0.00147815 0.00000225 0.00000000 0.00000131 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 4.28226 4.28352 3.44259 2.99351 3.23853 2.70773 1.93631 2.68356 2.67931 2.66399 2.07162 2.66677 2.06666 2.65975 2.06618 2.65879 2.06618 1.72362 2.02865 1.79704 2.02847 1.79968 2.04161 2.25237 2.00746 2.02333 2.03947 2.14869 2.09502 2.09899 2.10207 2.08212 2.08709 2.11065 2.08545 2.07670 2.10016 2.10632 2.08854 2.09305 2.10160 2.08033 2.08283 2.12002 2.25971 -0.88837 -2.23699 0.89812 0.01235 -3.13573 3.13190 -0.00992 -0.00316 3.13820 3.14077 -0.00063 -0.00060 3.14119 -3.14092 0.00079 0.00043 -3.14104 0.00054 -3.14156 -3.14125 -0.00016 -0.00021 3.14157 3.14127 -0.00014 3.14061 -0.00032 -0.00048 -3.14141 -3.14077 0.00016 0.00063 3.14156 -0.00004 0.00006 -0.00034 -0.00207 0.00011 -0.00024 -0.00008 0.00001 -0.00003 -0.00012 0.00010 -0.00003 -0.00002 0.00035 0.00010 0.00030 0.00010 0.00001 0.00025 -0.00001 0.00014 0.00017 -0.00049 -0.00005 -0.00011 0.00016 0.00014 -0.00017 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00018 -0.00010 -0.00008 0.00020 -0.00011 -0.00009 0.00020 0.00019 -0.00040 0.00001 0.00000 0.00006 0.00005 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00059 -0.00161 -0.00229 0.00008 0.00104 -0.00071 -0.00006 0.00017 0.00014 0.00025 0.00025 -0.00023 0.00037 0.00016 0.00047 0.00009 -0.00145 0.00089 -0.00060 0.00073 -0.00020 0.00022 0.00135 -0.00131 -0.00004 -0.00043 0.00087 -0.00044 0.00024 -0.00030 0.00006 0.00015 0.00041 -0.00055 0.00055 -0.00011 -0.00044 0.00053 -0.00008 -0.00045 0.00053 0.00051 -0.00104 0.00163 0.00136 -0.00015 -0.00041 0.00080 0.00054 -0.00055 -0.00032 -0.00029 -0.00005 0.00024 -0.00001 0.00001 -0.00024 -0.00013 -0.00015 0.00011 0.00010 -0.00009 -0.00014 0.00015 0.00010 -0.00015 0.00006 -0.00013 0.00008 -0.00004 0.00006 0.00001 0.00010 0.00016 0.00006 -0.00005 -0.00014 -0.00074 -0.00044 -0.00129 -0.00235 0.00045 -0.00127 0.00049 -0.00008 -0.00023 -0.00055 0.00004 -0.00039 0.00009 0.00058 0.00020 0.00040 0.00024 0.00031 0.00091 -0.00012 0.00039 0.00067 -0.00189 -0.00115 0.00037 0.00078 0.00073 -0.00108 0.00036 -0.00028 0.00038 -0.00009 -0.00036 0.00014 0.00022 0.00065 -0.00049 -0.00016 0.00073 -0.00051 -0.00022 0.00058 0.00052 -0.00109 0.00199 0.00114 0.00248 0.00162 0.00221 0.00136 -0.00089 -0.00168 -0.00003 -0.00082 -0.00088 -0.00040 -0.00010 0.00037 0.00061 0.00039 -0.00021 -0.00043 0.00032 0.00030 -0.00015 -0.00017 0.00030 -0.00011 0.00051 0.00011 0.00000 -0.00024 0.00002 -0.00021 -0.00031 -0.00007 0.00010 0.00033 -0.00029 0.00015 -0.00290 -0.00463 0.00053 -0.00022 -0.00022 -0.00014 -0.00007 -0.00041 0.00029 -0.00015 -0.00013 0.00096 0.00036 0.00087 0.00034 -0.00114 0.00180 -0.00072 0.00111 0.00047 -0.00167 0.00020 -0.00094 0.00074 0.00029 -0.00021 -0.00008 -0.00004 0.00007 -0.00003 -0.00022 0.00055 -0.00033 0.00120 -0.00060 -0.00060 0.00127 -0.00060 -0.00067 0.00111 0.00103 -0.00214 0.00362 0.00250 0.00233 0.00121 0.00301 0.00190 -0.00144 -0.00200 -0.00031 -0.00087 -0.00064 -0.00041 -0.00010 0.00014 0.00048 0.00025 -0.00009 -0.00033 0.00023 0.00016 0.00000 -0.00007 0.00015 -0.00005 0.00038 0.00019 -0.00004 -0.00018 0.00003 -0.00011 -0.00015 -0.00001 0.00005 0.00018 4.28197 4.28367 3.43969 2.98888 3.23906 2.70751 1.93609 2.68342 2.67925 2.66357 2.07191 2.66662 2.06653 2.66071 2.06655 2.65966 2.06651 1.72248 2.03045 1.79632 2.02958 1.80015 2.03994 2.25257 2.00652 2.02407 2.03977 2.14847 2.09495 2.09895 2.10214 2.08209 2.08688 2.11119 2.08512 2.07790 2.09956 2.10572 2.08981 2.09245 2.10093 2.08144 2.08386 2.11788 2.26333 -0.88587 -2.23467 0.89933 0.01536 -3.13383 3.13046 -0.01193 -0.00347 3.13733 3.14013 -0.00104 -0.00070 3.14133 -3.14043 0.00104 0.00034 -3.14137 0.00077 -3.14139 -3.14125 -0.00023 -0.00006 3.14153 -3.14154 0.00005 3.14056 -0.00050 -0.00046 -3.14152 -3.14091 0.00015 0.00068 -3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002071 0.000267 0.006275 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.846444e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 6 6 7 7 8 8 9 9 10 10 11 11 4 4 12 5 6 7 13 8 9 10 14 11 15 12 16 12 17 2.2661 2.2667 1.8217 1.5841 1.7138 1.4329 1.0247 1.4201 1.4178 1.4097 1.0963 1.4112 1.0936 1.4075 1.0934 1.407 1.0934 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0021|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 1 2 2 5 4 4 7 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 3 3 10 4 4 4 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 5 6 5 6 6 7 13 13 8 9 9 10 14 14 11 15 15 12 16 16 12 17 17 10 11 11 98.7561 116.233 102.9628 116.2227 103.1143 116.9756 129.0515 115.0193 115.9283 116.8531 123.1108 120.0361 120.2636 120.4395 119.2969 119.5816 120.9312 119.4872 118.9862 120.3302 120.6835 119.6644 119.9229 120.4127 119.1944 119.3375 121.4681 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 1 1 2 2 5 5 4 4 13 13 6 6 9 9 6 6 8 8 7 7 14 14 7 7 15 15 8 8 16 16 9 9 17 4 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 13 7 13 7 13 8 9 8 9 10 14 10 14 11 15 11 15 12 16 12 16 12 17 12 17 3 11 3 11 3 10 3 129.4718 -50.8998 -128.1702 51.4582 0.7076 -179.664 179.4448 -0.5686 -0.1808 179.8057 179.9526 -0.0362 -0.0343 179.9769 -179.9614 0.0454 0.0247 -179.9684 0.0307 -179.998 -179.9803 -0.009 -0.012 179.9989 -180.0188 -0.0078 179.9434 -0.0182 -0.0278 -179.9894 -179.9527 0.0089 0.0363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.40306099999992 AuxInfo=1/0/N:10,11,8,9,12,7,3,1,2,6,5,4/E:(1,2)(3,4)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.1,12.4/rA:17ClClClP4O1NC3C3C3C3C3C3HHHHH/rB:;;s1s2;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.074514 0.000000 8.393085 8.392498 0.000000 2.006191 2.006050 7.111373 0.000000 2.949530 2.949603 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-0.00340 0.68704 -0.93250 -0.03439 0.00266 0.00052 0.43254 -0.34207 -0.00130 0.95857 1.68158 -2.73006 1.32772 0.19103 0.67419 -0.00268 -0.64812 -0.00235 0.54526 -0.00053 0.08198 -0.00040 0.37756 -0.90204 -0.83727 -0.01801 0.07806 -0.23328 0.02411 -0.17154 -0.07545 -2.08754 1.84769 -1.02130 0.44138 -0.84125 2.95901 1.44311 2.20771 -1.72212 1.08162 -0.00003 0.09170 -0.04562 0.00986 -0.03010 0.00001 -0.01960 0.00001 -0.00002 0.04484 -0.00013 0.09740 -0.04749 0.00000 0.02368 -0.24798 -0.07606 -0.10023 0.13280 -0.01616 -0.01359 0.07498 -0.05378 0.02260 -0.01191 0.00000 0.00383 -0.05079 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 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74387 1.22397 0.97447 1.01169 1.08920 0.91794 1.79676 1.79656 1.79547 0.22719 0.22732 0.22745 0.85332 0.84946 0.83610 0.84280 0.86116 0.77666 0.74387 1.22397 0.97447 1.01169 1.08921 0.91791 1.79812 1.80131 1.78936 0.22713 0.22705 0.22777 0.87009 0.90902 0.75978 0.87238 0.94390 0.66418 0.74381 1.22405 0.97424 1.01010 1.08637 0.92477 1.78422 1.80260 1.80229 0.22818 0.22700 0.22759 0.69505 0.92535 0.91523 0.54372 0.93434 0.96021 0.74224 1.22732 0.95315 1.02704 1.01485 0.46377 1.83095 1.83478 1.83151 0.16358 0.16365 0.16225 0.59762 0.61475 0.61903 0.37024 0.29822 0.34509 1.13258 0.85908 0.96458 0.99579 1.18691 1.02221 1.17402 0.44051 0.29665 0.43929 1.15913 0.83122 0.79425 0.86611 0.93497 0.97243 1.20425 0.16877 0.33585 0.53568 1.17441 0.81412 0.76846 0.27349 0.79900 0.94196 0.82501 -0.12155 -0.22059 0.15531 1.17431 0.81413 0.74963 0.52731 0.91535 0.91438 0.81338 0.10780 0.14200 0.24950 1.17430 0.81412 0.74897 0.54116 0.94123 0.91023 0.79628 0.11064 0.08949 0.22515 1.17436 0.81409 0.75446 0.50003 0.93412 0.91073 0.78389 0.06435 0.04340 0.20375 1.17436 0.81405 0.75363 0.51952 0.91584 0.92910 0.78105 -0.02653 0.12558 0.21714 1.17435 0.81403 0.75277 0.60073 0.80314 0.94622 0.85848 -0.05510 0.03659 0.23652 0.47636 0.15814 0.51791 0.25190 0.50513 0.19461 0.51302 0.23073 0.51227 0.23028 -0.1265 -3.2383 0.9323 3.3723 -108.1883 -92.5956 -101.2543 3.8775 -0.7943 -2.7802 -7.5089 8.0838 -0.5749 3.8775 -0.7943 -2.7802 109.6326 -9.1238 0.9948 55.9665 -15.2010 6.7626 40.2811 3.8760 6.1584 -3.8004 -5292.1372 -506.9659 -487.6366 -123.4915 155.2290 -74.1911 -0.0849 146.7856 20.1363 -936.6623 -956.8536 -171.8141 -1.6929 38.2613 -30.9073 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.40306099999992 AuxInfo=1/0/N:10,11,8,9,12,7,3,6,5,4;1;2/E:(1,2)(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:17Cl0Cl0ClP2O1NC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.440507 0.000000 8.783184 8.766260 0.000000 2.266074 2.266741 7.310368 0.000000 3.289057 3.289482 7.168382 1.584097 0.000000 3.132783 3.136538 6.060303 1.713755 2.812330 0.000000 4.359303 4.353152 4.629217 2.843273 3.348466 1.432870 0.000000 5.312838 5.303633 4.104598 4.086117 4.760938 2.430635 1.420078 0.000000 5.005245 4.996810 4.111969 3.290216 3.085228 2.506570 1.417832 2.458149 0.000000 6.588848 6.576149 2.793048 5.291146 5.691920 3.734418 2.453931 1.409721 2.840253 0.000000 6.341680 6.329423 2.794626 4.701241 4.385587 3.779717 2.444827 2.825298 1.411191 2.455216 0.000000 7.010710 6.996686 1.821741 5.521116 5.520274 4.238759 2.807478 2.427212 2.436464 1.407482 1.406971 0.000000 3.194334 3.203820 6.535711 2.339268 3.699835 1.024652 2.094505 2.545897 3.391089 3.952956 4.539256 4.744792 0.000000 5.286025 5.278744 4.961346 4.353619 5.325129 2.643789 2.189932 1.096254 3.454013 2.168302 3.921536 3.419277 2.309196 0.000000 4.733048 4.727269 4.964130 2.931363 2.248446 2.775091 2.190960 3.455178 1.093631 3.933825 2.169523 3.424781 3.781670 4.367254 0.000000 7.404496 7.390911 2.927113 6.239882 6.747075 4.606737 3.446641 2.177041 3.933622 1.093378 3.445369 2.178778 4.642071 2.498325 5.027176 0.000000 7.015368 7.002584 2.925070 5.342053 4.717261 4.674258 3.436917 3.918655 2.174003 3.443594 1.093375 2.175439 5.512589 5.014880 2.494925 4.345437 0.000000 1.3069768 0.2013475 0.1991848 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= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 4851 NPrTT= 22841 LenC2= 4097 LenP2D= 12821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 150 150 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2081.77306223960 -2081.11603431183 0.657027927773 -2081.99865409791 -0.882619786082 -2082.13262088854 -0.133966790629 -2082.18847104932 -0.055850160780 -2082.19645860756 -0.007987558238 -2082.19830069221 -0.001842084651 -2082.19848983158 -0.000189139372 -2082.19851635274 -0.000026521160 -2082.19853520174 -0.000018848995 -2082.19854057245 -0.000005370711 -2082.19871023746 -0.000169665010 -2082.19870973689 0.000000500571 -2082.19871028178 -0.000000544900 -2082.19871060570 -0.000000323912 -2082.19871065422 -0.000000048523 -2082.19871065616 -0.000000001942 -2082.19871065624 -0.000000000080 -2082.19871065625 -0.000000000005 -2082.19871065624 0.000000000006 -2082.19871066 20 2.076860812173e+03 -7.081669956010e+03 1.847582002814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97724774e-02 -1.27406399e+00 3.66798120e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 15 8 7 6 6 6 6 6 6 1 1 1 1 1 -0.048113776 -0.043633470 -0.056898557 -0.041206460 -0.005779743 0.075617921 0.046360071 0.009880607 -0.005159056 0.051220972 -0.079049424 0.019969482 0.023632680 0.118804701 -0.035185786 0.008964975 -0.000318044 -0.000408789 -0.007016873 -0.008301126 0.002757771 -0.004836664 0.000221992 0.000207978 -0.009812038 0.009226239 -0.002141199 0.004156499 -0.005591204 0.001380067 0.002590042 0.004439318 -0.001428481 -0.023279732 -0.004083767 0.002334656 -0.003244286 0.012948374 -0.003535890 -0.002388740 -0.004944113 0.001542442 0.000698894 -0.003553466 0.000999688 0.001598074 -0.001100831 0.000238195 0.000676362 0.000833958 -0.000290442 0.118804701 0.029259727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2082.25193116645 -2082.25194998754 -0.000018821085 -2082.25192169551 0.000028292029 -2082.25196370452 -0.000042009009 -2082.25196458054 -0.000000876024 -2082.25196463294 -0.000000052399 -2082.25196464317 -0.000000010224 -2082.25196464379 -0.000000000621 -2082.25196464382 -0.000000000033 -2082.25196464385 -0.000000000027 -2082.25196464 10 2.075506244277e+03 -6.981616439605e+03 1.798510871780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731070 -100.730770 -100.715192 -76.549549 -18.813579 -14.088868 -9.997420 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10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74389 1.22394 0.97484 1.01225 1.09339 0.92630 1.79594 1.79548 1.79439 0.22856 0.22872 0.22879 0.82689 0.81958 0.80624 0.89211 0.89529 0.84655 0.74389 1.22394 0.97483 1.01225 1.09333 0.92637 1.79768 1.80129 1.78684 0.22840 0.22808 0.22960 0.84978 0.89715 0.70563 0.92241 0.98882 0.72315 0.74383 1.22402 0.97462 1.01038 1.08895 0.92823 1.78257 1.80252 1.80239 0.22883 0.22730 0.22782 0.66709 0.92069 0.91352 0.57561 0.95279 0.97431 0.74233 1.22719 0.95543 1.02665 1.01900 0.55010 1.82861 1.83068 1.82873 0.16593 0.16524 0.16546 0.53808 0.56189 0.54227 0.32091 0.23941 0.41670 1.13279 0.85896 0.97856 1.00761 1.17642 0.95956 1.15075 0.46358 0.32649 0.45964 1.15916 0.83118 0.80252 0.87004 0.93291 0.98663 1.18592 0.18759 0.33864 0.52471 1.17443 0.81414 0.76891 0.28241 0.78461 0.94219 0.82993 -0.12384 -0.22059 0.15649 1.17435 0.81414 0.75015 0.54340 0.90662 0.91189 0.80720 0.10679 0.13429 0.24700 1.17434 0.81412 0.75129 0.54843 0.93352 0.90735 0.78894 0.12768 0.09147 0.22374 1.17439 0.81411 0.75575 0.51528 0.92524 0.91040 0.77880 0.05712 0.04528 0.20508 1.17439 0.81409 0.75540 0.52974 0.90562 0.93061 0.77619 -0.03366 0.12083 0.21780 1.17448 0.81403 0.74966 0.64000 0.76238 0.93471 0.84218 -0.04151 0.01036 0.23141 0.48165 0.14539 0.51334 0.25517 0.50571 0.19559 0.51048 0.22849 0.51021 0.22810 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl P O N C C C C C C H H H H H -0.133154 -0.133465 -0.045452 0.875389 -0.514368 -0.819293 0.591334 -0.395825 -0.360882 -0.181450 -0.191003 -0.117698 0.372952 0.231490 0.298696 0.261036 0.261694 0.00000 5.60874437e-01 -1.19727923e+00 3.06795673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4256 -3.0432 0.7798 3.4498 -115.5550 -92.5143 -102.7736 2.7461 -0.1919 -3.1922 -11.9407 11.1000 0.8407 2.7461 -0.1919 -3.1922 144.9792 -0.1917 -3.0040 61.9686 -9.0341 3.7459 47.0643 6.7021 4.5619 -3.8150 -5820.0554 -539.7825 -580.6967 -185.3959 184.0794 -122.4701 -6.7871 168.4601 13.1737 -1010.3257 -1051.3917 -192.8809 -6.3803 45.8862 -46.0276 0 -2082.2519646 9.069E-9 4.703E-4 -8.8776291,8.2526057,0.6250234,2.0416294,-0.1427093,-2.3732977 C01 [X(C6H5Cl3N1O1P1)] 0.5608744 -1.1972792 0.3067957 @ 0.000030469 -0.000040483 0.000065516 -0.000038591 0.000005587 0.000047511 -0.000333610 -0.000056086 0.000026639 -0.000122144 0.001939350 -0.000577900 -0.000075713 -0.002004652 0.000584946 0.000544766 0.000059845 -0.000148896 -0.000152313 -0.000089488 0.000115085 0.000194531 0.000058429 -0.000007869 -0.000111244 0.000146371 -0.000049993 -0.000610953 -0.000081481 0.000044875 -0.000475302 -0.000212198 0.000079492 0.001191003 0.000286042 -0.000139793 -0.000118276 0.000087066 -0.000052249 -0.000011722 -0.000095450 0.000038154 0.000007423 -0.000019261 -0.000008270 0.000065108 -0.000074579 0.000022862 0.000016570 0.000090988 -0.000040109 239.40306099999992 AuxInfo=1/0/N:10,11,8,9,12,7,3,6,5,4;1;2/E:(1,2)(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:17Cl0Cl0ClP2O1NC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000249154 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5Cl3NOP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.40306099999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,7,3,6,5,4;1;2/E:(1,2)(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:17Cl0Cl0ClP2O1NC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10170.inp" -scrdir="/scratch/" chk=000249154-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 000249154 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 31 16 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.001963 0.000466 0.063602 0.019105 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.852739e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.3473734120 162 356 162 61 61 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.40306099999992 AuxInfo=1/0/N:10,11,8,9,12,7,3,6,5,4;1;2/E:(1,2)(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:17Cl0Cl0ClP2O1NC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.440507 0.000000 8.783183 8.766260 0.000000 2.266074 2.266741 7.310367 0.000000 3.289057 3.289482 7.168382 1.584097 0.000000 3.132783 3.136539 6.060302 1.713756 2.812331 0.000000 4.359302 4.353152 4.629216 2.843273 3.348465 1.432869 0.000000 5.312837 5.303633 4.104598 4.086117 4.760938 2.430634 1.420079 0.000000 5.005245 4.996810 4.111968 3.290216 3.085228 2.506570 1.417832 2.458149 0.000000 6.588848 6.576149 2.793047 5.291146 5.691920 3.734417 2.453931 1.409721 2.840252 0.000000 6.341680 6.329423 2.794626 4.701241 4.385587 3.779717 2.444827 2.825299 1.411191 2.455216 0.000000 7.010710 6.996685 1.821741 5.521116 5.520273 4.238758 2.807478 2.427212 2.436464 1.407481 1.406971 0.000000 3.194334 3.203819 6.535710 2.339268 3.699835 1.024652 2.094505 2.545897 3.391089 3.952957 4.539256 4.744792 0.000000 5.286025 5.278744 4.961346 4.353619 5.325129 2.643788 2.189932 1.096254 3.454013 2.168303 3.921537 3.419276 2.309196 0.000000 4.733048 4.727268 4.964129 2.931363 2.248445 2.775091 2.190959 3.455178 1.093631 3.933825 2.169523 3.424781 3.781669 4.367253 0.000000 7.404496 7.390911 2.927113 6.239882 6.747075 4.606737 3.446641 2.177041 3.933622 1.093378 3.445370 2.178779 4.642071 2.498325 5.027176 0.000000 7.015368 7.002583 2.925068 5.342053 4.717261 4.674258 3.436916 3.918655 2.174003 3.443593 1.093374 2.175438 5.512588 5.014880 2.494926 4.345437 0.000000 C6H5Cl3NOP C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.40306099999992 AuxInfo=1/0/N:10,11,8,9,12,7,3,6,5,4;1;2/E:(1,2)(3,4);;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.2;;/rA:17Cl0Cl0ClP2O1NC3C3C3C3C3C3HHHHH/rB:;;;s4;s4;s6;s7;s7;s8;s9;s3s10s11;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 1.3069767 0.2013476 0.1991848 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= 4851 NPrTT= 22841 LenC2= 4097 LenP2D= 12821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 150 152 152 152 152 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2081.83049507051 -2080.79247732574 1.038017744771 -2081.56990376669 -0.777426440952 -2082.16585673064 -0.595952963949 -2082.15885869209 0.006998038547 -2082.21864090676 -0.059782214673 -2082.25013462506 -0.031493718295 -2082.25127434567 -0.001139720608 -2082.25168395502 -0.000409609356 -2082.25175402586 -0.000070070833 -2082.25175751184 -0.000003485983 -2082.25196060320 -0.000203091365 -2082.25196087978 -0.000000276573 -2082.25196086463 0.000000015141 -2082.25196088762 -0.000000022984 -2082.25196088913 -0.000000001515 -2082.25196088974 -0.000000000608 -2082.25196088976 -0.000000000016 -2082.25196088979 -0.000000000036 -2082.25196088980 -0.000000000004 -2082.25196089 20 2.075506088418e+03 -6.981615956465e+03 1.798510533745e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336911. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 4.99D+02 1.38D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 1.08D+02 2.25D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 1.11D+00 4.03D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 1.42D-03 7.31D-03. 49 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 1.12D-06 2.55D-04. 13 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 1.42D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 3.71D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.705 -1.022 89.816 9.043 -2.353 108.907 379.465 -4.449 199.845 41.412 -8.717 271.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572.300S Sat Feb 3 23:59:34 2018 -100.73107 -100.73077 -100.71521 -76.54956 -18.81359 -14.08887 -9.99742 -9.98331 -9.94702 -9.94461 -9.94163 -9.93834 -9.20911 -9.20881 -9.19418 -7.03492 -7.03460 -7.02156 -7.02126 -7.02120 -7.02092 -7.02003 -7.00616 -7.00583 -6.52019 -4.73689 -4.73599 -4.73582 -0.96119 -0.90213 -0.82670 -0.79231 -0.77221 -0.76420 -0.71612 -0.69425 -0.61806 -0.59436 -0.56227 -0.52598 -0.48482 -0.45684 -0.43756 -0.43657 -0.42424 -0.41201 -0.40112 -0.38375 -0.36361 -0.34971 -0.34237 -0.31539 -0.31301 -0.30942 -0.30039 -0.29621 -0.28883 -0.28250 -0.28070 -0.26172 -0.22322 -0.17879 -0.09590 -0.07266 -0.05004 -0.03600 -0.02314 -0.00754 0.04285 0.07036 0.08198 0.12764 0.13023 0.13384 0.16017 0.19657 0.20656 0.22511 0.24530 0.26891 0.28374 0.29705 0.30094 0.30632 0.32207 0.34484 0.34791 0.36451 0.36829 0.37863 0.37893 0.39022 0.40388 0.42191 0.43196 0.43243 0.44150 0.45632 0.46788 0.49499 0.54576 0.56536 0.58085 0.58614 0.59539 0.60771 0.63728 0.64593 0.66868 0.66910 0.67694 0.68720 0.68842 0.72902 0.74879 0.75339 0.76459 0.77525 0.80149 0.82169 0.83184 0.86099 0.90671 0.94047 0.96815 1.00294 1.04896 1.07314 1.15246 1.23348 1.28145 1.34952 1.40756 1.47955 4.50203 4.61972 4.65681 5.81104 5.84089 5.84974 5.86290 5.86472 5.86619 5.89448 5.89697 5.89997 6.15736 8.53080 8.55226 8.79027 22.22593 22.48742 22.53823 22.58929 22.65648 22.73927 31.43781 41.39504 166.51345 217.38597 217.41777 217.69154 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl P O N C C C C C C H H H H H -0.133107 -0.133470 -0.045467 0.875233 -0.514331 -0.819245 0.591306 -0.395674 -0.361020 -0.181425 -0.190994 -0.117701 0.372953 0.231458 0.298758 0.261038 0.261689 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 P O N C C C C C C -0.133107 -0.133470 -0.045467 0.875233 -0.514331 -0.446293 0.591306 -0.164216 -0.062262 0.079613 0.070695 -0.117701 0.00000 4.62249592e-01 1.60416582e-01 -1.26601078e+00 2.16704518e+02 -1.02230750e+00 8.98161214e+01 9.04326032e+00 -2.35300397e+00 1.08906818e+02 -52.2146 -3.1356 -0.0030 -0.0026 -0.0016 5.2531 10.8049 32.3181 89.4394 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -52.1736 31.9222 89.4318 97.8141 107.6324 124.9940 183.0624 216.5996 219.6458 268.7680 296.7680 333.9172 369.0456 406.4278 425.5858 493.5466 497.6142 589.0479 617.0206 646.3985 704.9786 762.3158 809.2666 834.4810 896.6407 938.5380 964.7803 992.8038 1050.8302 1079.4576 1122.0820 1195.2904 1236.1229 1299.2707 1341.2789 1398.1174 1447.9742 1477.2304 1592.0747 1601.2428 3134.0102 3158.7921 3175.1409 3179.5669 3524.6844 6.5464 4.7306 6.8125 12.9450 13.2421 23.3686 20.5537 11.8778 20.5500 13.1043 5.8189 6.1664 16.5655 3.1660 7.5170 2.5928 11.5600 1.4776 7.1589 7.2881 3.3071 6.9536 1.3329 1.4695 5.6723 1.3696 1.3481 4.2846 15.8995 2.5901 1.3428 1.1282 2.7660 1.3129 2.7351 3.9304 1.7014 2.3946 6.5144 6.1843 1.0902 1.0901 1.0955 1.0970 1.0758 0.0105 0.0028 0.0321 0.0730 0.0904 0.2151 0.4058 0.3283 0.5841 0.5577 0.3019 0.4051 1.3293 0.3081 0.8022 0.3721 1.6865 0.3021 1.6058 1.7942 0.9684 2.3809 0.5143 0.6029 2.6869 0.7108 0.7393 2.4882 10.3442 1.7782 0.9961 0.9497 2.4901 1.3058 2.8991 4.5266 2.1017 3.0787 9.7287 9.3424 6.3092 6.4086 6.5074 6.5341 7.8747 4.6851 0.0298 1.9263 3.1618 0.8807 3.1999 2.3073 3.6406 1.1779 2.3410 2.0120 4.3296 92.8494 6.6240 78.8758 78.5157 64.9058 97.6370 0.3505 45.9634 0.1398 45.8737 28.3897 75.5500 120.6939 1.1631 0.8993 47.4617 77.2532 31.4965 18.1655 4.1606 102.9587 15.7719 97.7819 13.9404 43.4279 241.8976 1.4161 13.7545 8.6882 1.4752 1.8901 0.5269 45.3643 17 17 17 15 8 7 6 6 6 6 6 6 1 1 1 1 1 0.13 0.08 0.03 -0.13 0.09 0.00 0.00 0.13 0.02 0.00 -0.05 -0.01 0.01 -0.02 0.00 0.00 -0.45 -0.06 0.00 -0.15 -0.02 0.00 -0.01 0.00 0.00 -0.12 -0.02 0.00 0.07 0.01 0.00 0.00 0.00 0.00 0.07 0.01 0.00 -0.78 -0.10 0.01 0.00 0.00 0.00 -0.20 -0.03 0.00 0.14 0.02 0.00 0.02 0.00 -0.02 -0.01 -0.12 0.02 -0.04 0.11 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.25 0.03 0.00 -0.23 -0.03 0.00 0.23 0.03 0.00 -0.24 -0.03 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.45 0.05 0.00 -0.40 -0.05 0.00 0.42 0.05 0.00 -0.42 -0.05 0.11 0.03 -0.06 -0.10 0.01 0.03 0.01 0.23 0.01 -0.01 -0.01 0.01 -0.02 -0.11 0.00 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