Gaussian 09 GINC-KIMIK2030 CBGUSER 000113611 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 167.52609999999999 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10035.inp" -scrdir="/scratch/" chk=000113611.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000113611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 9 5 11 6 17 7 18 6 8 7 9 10 12 10 13 14 15 16 1.7253 1.3622 1.4261 1.3636 0.973 1.3645 0.9729 1.395 1.3948 1.3948 1.3948 1.3949 1.0845 1.3948 1.0872 1.0954 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 5 6 7 2 2 6 3 3 5 4 4 6 5 5 10 1 1 7 8 8 9 2 2 2 14 14 15 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 18 6 8 8 5 7 7 6 9 9 10 12 12 7 10 10 9 13 13 14 15 16 15 16 16 117.0325 108.3802 108.3416 120.6065 119.3932 120.0003 119.9088 120.0951 119.9961 119.3385 120.6578 120.0036 119.9987 124.0768 115.9245 121.0548 118.9448 120.0004 120.001 119.1844 120.8146 111.6265 107.1095 111.637 106.8436 112.3918 106.8485 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 11 11 5 5 5 17 17 18 18 2 2 8 8 2 2 6 6 3 3 5 5 4 4 6 6 5 5 12 12 1 1 7 7 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 11 11 11 6 6 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 6 8 14 15 16 5 7 6 9 3 7 3 7 10 12 10 12 4 9 4 9 1 10 1 10 9 13 9 13 8 13 8 13 -179.9998 -0.0047 -63.3655 -179.9922 63.3695 179.9875 0.0067 179.9804 0.0383 0.0144 179.9951 -179.9807 0.0 -179.9857 0.0084 0.0095 -179.9965 0.0335 179.976 -179.9472 -0.0047 -0.0421 179.9417 -179.9838 0.0 -0.0142 179.9926 179.9913 -0.0019 179.9937 -0.0133 0.0095 -179.9974 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 88 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3320 LenP2D= 11656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01346 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02173 0.02191 0.10165 0.10694 0.13532 0.16000 0.16000 0.16000 0.16033 0.16140 0.17353 0.18656 0.22974 0.24856 0.25000 0.25000 0.25073 0.25360 0.27435 0.32601 0.34189 0.34198 0.34311 0.35135 0.35689 0.40927 0.42565 0.43091 0.46373 0.46485 0.46809 0.49077 0.51850 0.52185 0.52694 0.53142 0.56418 RFO step: Lambda=-2.08586647D-05 EMin= 1.34586879D-02 1 2 3 0.00199767 0.00000372 0.00000000 0.00000295 0.00000139 0.00000139 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.45896 2.63741 2.76337 2.63484 1.88011 2.65761 1.87432 2.68987 2.68099 2.67359 2.66410 2.67354 2.06553 2.64909 2.06595 2.09450 2.07810 2.09450 2.04616 1.88869 1.92964 2.01404 2.18549 2.08366 2.09990 2.09801 2.08527 2.00165 2.18373 2.09781 2.10941 2.09940 2.07437 2.04880 2.12292 2.11146 2.07876 2.10502 2.09940 1.94557 1.83444 1.94557 1.91395 1.90904 1.91395 3.14157 -0.00002 -1.06937 -3.14158 1.06939 3.14158 -0.00003 -3.14148 0.00016 -0.00002 -3.14159 3.14157 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00006 -3.14158 -3.14155 0.00000 -0.00005 3.14156 3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 -0.00001 3.14159 0.00110 0.00030 0.00078 -0.00049 -0.00018 -0.00059 0.00011 -0.00047 -0.00024 -0.00006 -0.00020 0.00001 -0.00016 -0.00034 -0.00021 -0.00032 -0.00016 -0.00032 -0.00012 0.00057 -0.00003 -0.00002 -0.00026 0.00029 0.00005 0.00001 -0.00006 0.00048 -0.00009 -0.00039 0.00001 0.00020 -0.00020 -0.00018 -0.00049 0.00067 -0.00051 0.00017 0.00034 -0.00019 -0.00043 -0.00019 0.00015 0.00048 0.00015 0.00000 0.00000 -0.00017 0.00000 0.00017 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 0.00315 0.00098 0.00252 -0.00034 0.00040 0.00029 -0.00004 -0.00028 -0.00061 -0.00045 -0.00178 -0.00070 -0.00042 -0.00149 -0.00029 -0.00039 -0.00073 -0.00039 -0.00042 -0.00125 -0.00214 -0.00011 -0.00011 0.00022 0.00036 0.00013 -0.00049 0.00058 0.00006 -0.00064 0.00035 -0.00067 0.00032 -0.00216 0.00022 0.00194 -0.00137 0.00083 0.00055 -0.00067 0.00046 -0.00067 0.00055 -0.00017 0.00055 0.00000 0.00000 0.00059 0.00000 -0.00059 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00336 0.00022 0.00110 -0.00066 -0.00042 -0.00108 0.00044 -0.00072 -0.00021 0.00027 0.00062 0.00066 -0.00010 0.00012 -0.00049 -0.00073 -0.00008 -0.00073 -0.00123 0.00450 0.00097 -0.00028 -0.00101 0.00130 0.00019 0.00004 -0.00023 0.00149 0.00000 -0.00149 -0.00004 0.00125 -0.00121 -0.00014 -0.00219 0.00233 -0.00186 0.00030 0.00156 -0.00082 -0.00425 -0.00081 0.00073 0.00414 0.00073 0.00002 0.00000 -0.00209 0.00000 0.00209 -0.00003 0.00001 -0.00001 -0.00006 0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00008 -0.00003 -0.00004 0.00001 0.00004 0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00651 0.00120 0.00362 -0.00100 -0.00002 -0.00079 0.00040 -0.00101 -0.00082 -0.00018 -0.00115 -0.00004 -0.00052 -0.00136 -0.00078 -0.00112 -0.00081 -0.00112 -0.00165 0.00326 -0.00117 -0.00039 -0.00112 0.00151 0.00056 0.00017 -0.00073 0.00207 0.00006 -0.00213 0.00031 0.00058 -0.00089 -0.00230 -0.00197 0.00427 -0.00323 0.00113 0.00210 -0.00149 -0.00379 -0.00148 0.00128 0.00397 0.00128 0.00002 0.00001 -0.00150 0.00000 0.00150 0.00000 0.00002 -0.00003 -0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 3.46547 2.63861 2.76699 2.63385 1.88009 2.65682 1.87472 2.68886 2.68017 2.67341 2.66294 2.67350 2.06501 2.64773 2.06517 2.09338 2.07729 2.09338 2.04451 1.89194 1.92847 2.01365 2.18437 2.08517 2.10046 2.09818 2.08454 2.00371 2.18379 2.09568 2.10972 2.09998 2.07348 2.04650 2.12095 2.11573 2.07553 2.10615 2.10151 1.94408 1.83064 1.94408 1.91523 1.91301 1.91522 3.14158 -0.00001 -1.07087 -3.14158 1.07089 3.14158 -0.00001 -3.14151 0.00008 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14159 -3.14158 0.00000 -3.14158 0.00001 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001097 0.000276 0.008142 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527032e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 3 4 4 5 5 6 7 8 8 9 10 11 11 11 9 5 11 6 17 7 18 6 8 7 9 10 12 10 13 14 15 16 1.8304 1.3957 1.4623 1.3943 0.9949 1.4063 0.9918 1.4234 1.4187 1.4148 1.4098 1.4148 1.093 1.4018 1.0933 1.1084 1.0997 1.1084 -DE/DX = 0.0011|-DE/DX = 0.0003|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003 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 5 6 7 2 2 6 3 3 5 4 4 6 5 5 10 1 1 7 8 8 9 2 2 2 14 14 15 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 11 17 18 6 8 8 5 7 7 6 9 9 10 12 12 7 10 10 9 13 13 14 15 16 15 16 16 117.2361 108.2138 110.5603 115.3959 125.2193 119.3848 120.3156 120.207 119.4773 114.686 125.1185 120.1955 120.8603 120.287 118.8527 117.3878 121.6342 120.9779 119.1041 120.609 120.2868 111.4731 105.1054 111.4729 109.6611 109.38 109.6611 -DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-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 D31 D32 11 11 5 5 5 17 17 18 18 2 2 8 8 2 2 6 6 3 3 5 5 4 4 6 6 5 5 12 12 1 1 7 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 11 11 11 6 6 7 7 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 6 8 14 15 16 5 7 6 9 3 7 3 7 10 12 10 12 4 9 4 9 1 10 1 10 9 13 9 13 8 13 8 179.9985 -0.0011 -61.2702 -179.9993 61.2716 179.9994 -0.0016 -179.9934 0.009 -0.0009 180.0001 179.9987 -0.0003 -180.0001 -0.0001 0.0003 180.0003 0.0032 -179.9991 -179.9978 -0.0001 -0.0028 -180.002 179.9998 0.0005 0.0001 -180.0 -179.9999 0.0 -179.9997 0.0004 -0.0005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0|-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 0 167.52609999999999 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.876973 0.000000 5.110161 2.768488 0.000000 2.996120 4.776742 2.747197 0.000000 4.514901 1.362235 2.387968 3.656592 0.000000 4.013597 2.395131 1.363623 2.381709 1.394974 0.000000 2.721253 3.664396 2.390100 1.364499 2.416008 1.394847 0.000000 3.994482 2.380410 3.660292 4.154173 1.394828 2.416043 2.789735 0.000000 1.725340 4.151925 3.661686 2.397575 2.789742 2.415974 1.394828 2.416008 0.000000 2.692907 3.654853 4.153374 3.666844 2.415976 2.789752 2.415922 1.394919 1.394833 0.000000 6.632391 1.426150 4.193004 6.020427 2.378136 3.675275 4.792614 2.695558 4.957789 4.090036 0.000000 4.800633 2.686597 4.576041 5.236696 2.194705 3.424386 3.872233 1.084475 3.369505 2.108222 2.392563 0.000000 2.845692 4.524202 5.240466 4.556632 3.395654 3.876858 3.406589 2.146337 2.163599 1.087185 4.699725 2.399315 0.000000 6.605214 2.094097 4.692095 6.279609 2.720101 4.036806 5.011807 2.706628 5.004527 4.018651 1.095376 2.213549 4.493780 0.000000 7.669033 2.037628 4.671325 6.813177 3.272972 4.432104 5.667419 3.776026 5.972075 5.170631 1.095046 3.469565 5.794544 1.759006 0.000000 6.605171 2.094231 4.692153 6.279465 2.720289 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0.27482 0.97774 -0.14326 0.00021 -0.22643 0.12863 -0.60941 0.07698 0.58415 0.09053 0.17317 0.11628 0.33104 -0.13211 -0.09017 0.00014 -0.00142 0.20467 -0.17659 -0.01623 -0.01976 0.05016 -0.03739 0.00745 -0.04624 -0.01891 -0.00955 -0.00113 0.00383 -0.03664 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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0.46515 1.13224 0.85947 0.94862 0.88697 1.17112 0.99467 1.31489 0.36001 0.21858 0.51591 1.13218 0.85958 0.93908 0.88542 1.01070 1.16349 1.32333 0.20880 0.39826 0.52747 1.17430 0.81399 0.77439 0.24300 0.78755 0.95388 0.85283 -0.05137 -0.03903 0.20158 1.17422 0.81398 0.76690 0.26393 0.93316 0.79754 0.88426 0.05659 0.01364 0.20495 1.17423 0.81401 0.76480 0.22582 0.87387 0.85479 0.88099 -0.09763 -0.05113 0.20821 1.17424 0.81415 0.74530 0.50720 0.93189 0.91914 0.82063 0.08209 0.07800 0.29000 1.17422 0.81400 0.73558 0.65744 0.79032 0.93939 0.91421 -0.00907 0.11608 0.28550 1.17432 0.81407 0.74702 0.51864 0.91285 0.93454 0.79274 0.02536 0.11440 0.22962 1.17427 0.81429 0.74875 0.67922 0.86191 0.83283 0.97336 0.16752 0.12917 0.17905 0.51804 0.22448 0.51629 0.23542 0.51658 0.26143 0.51601 0.22990 0.51657 0.26144 0.48484 0.13226 0.48022 0.15388 0.1091 2.0925 -0.0006 2.0953 -61.3153 -67.4797 -72.9192 -10.8273 -0.0008 -0.0021 5.9228 -0.2416 -5.6812 -10.8273 -0.0008 -0.0021 -71.4037 -27.0060 0.0051 -14.7377 2.1000 -0.0082 -20.1498 -12.0223 0.0014 0.0009 -1708.4529 -676.0675 -80.2508 -136.6439 -0.0206 -67.3485 -0.0054 -0.0033 0.0054 -458.5407 -341.9368 -145.9405 0.0018 -0.0004 -20.5216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.044621 0.000000 5.205990 2.726363 0.000000 3.097436 4.755169 2.704646 0.000000 4.653803 1.395656 2.444127 3.693125 0.000000 4.110115 2.382847 1.394298 2.375176 1.423417 0.000000 2.777039 3.687914 2.435307 1.406348 2.451475 1.414802 0.000000 4.136696 2.498886 3.731486 4.218935 1.418719 2.453698 2.815740 0.000000 1.830405 4.217137 3.722343 2.499279 2.824362 2.448566 1.409779 2.428182 0.000000 2.829694 3.773965 4.237246 3.765451 2.464445 2.842971 2.446844 1.414774 1.401839 0.000000 6.920406 1.462311 4.188615 6.084003 2.440135 3.720911 4.890670 2.886534 5.112303 4.300958 0.000000 4.994760 2.781792 4.623192 5.311891 2.184403 3.448301 3.908693 1.093031 3.412875 2.165353 2.575455 0.000000 2.977319 4.675903 5.330479 4.662662 3.456271 3.936218 3.436620 2.184465 2.169377 1.093255 4.962710 2.498941 0.000000 6.910097 2.133876 4.711875 6.372645 2.767161 4.092409 5.120501 2.873213 5.163555 4.222329 1.108361 2.370335 4.752441 0.000000 7.918231 2.045918 4.592369 6.798943 3.317033 4.428541 5.716064 3.959232 6.093936 5.368921 1.099685 3.669020 6.059448 1.804979 0.000000 6.910117 2.133874 4.711904 6.372656 2.767168 4.092427 5.120522 2.873216 5.163570 4.222338 1.108361 2.370325 4.752447 1.808926 1.804979 0.000000 5.041893 3.708096 0.994909 2.150858 3.255791 1.949639 2.432987 4.403305 3.836911 4.641217 5.169585 5.381279 5.714546 5.656903 5.586360 5.656929 0.000000 2.525154 5.599282 3.692943 0.991848 4.428425 3.225560 1.985277 4.705993 2.575481 3.965776 6.861558 5.784510 4.695198 7.083028 7.643599 7.083069 3.122296 0.000000 1.7777745 0.6034154 0.4518326 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3308 LenP2D= 11535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.84D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -955.744650362720 -955.777277972740 -0.032627610020 -955.915417254199 -0.138139281459 -955.922197871268 -0.006780617069 -955.936734931982 -0.014537060714 -955.937821854930 -0.001086922948 -955.937876741485 -0.000054886555 -955.937882235294 -0.000005493808 -955.937884247736 -0.000002012442 -955.937821399655 0.000062848081 -955.937821583044 -0.000000183390 -955.937821532277 0.000000050767 -955.937821605528 -0.000000073251 -955.937821608902 -0.000000003374 -955.937821608967 -0.000000000065 -955.937821608987 -0.000000000020 -955.937821608995 -0.000000000008 -955.937821609 17 9.532982638282e+02 -3.643396680657e+03 1.039579071235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.29285033e-02 8.23236330e-01 -2.26692437e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.048751518 0.007640942 -0.000006257 -0.013582110 -0.033701049 -0.000006378 -0.018383867 -0.016360300 0.000000730 -0.001704670 -0.033598134 0.000025515 -0.005464157 0.021636450 0.000013074 0.000125399 -0.001906951 0.000000889 -0.000432752 0.021710920 -0.000047840 0.013782033 0.016114171 -0.000007593 -0.040158137 0.010768483 0.000003188 0.003905063 0.006947743 0.000026563 -0.019756982 0.001138614 0.000012426 -0.006304227 -0.000658085 -0.000003037 0.003612127 0.003600415 0.000001527 0.002844966 0.008055381 0.003970494 -0.002542618 -0.006252627 -0.000005530 0.002852307 0.008039229 -0.003969608 0.012785400 -0.014244091 -0.000003641 0.019670708 0.001068889 -0.000004523 0.048751518 0.013705065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.955054581748 -955.955156471810 -0.000101890062 -955.955127351102 0.000029120707 -955.955174987406 -0.000047636303 -955.955176311004 -0.000001323598 -955.955169294323 0.000007016681 -955.955169370927 -0.000000076604 -955.955169297197 0.000000073730 -955.955169456453 -0.000000159256 -955.955169463134 -0.000000006681 -955.955169463304 -0.000000000171 -955.955169463308 -0.000000000004 -955.955169463313 -0.000000000004 -955.955169463 13 9.524135201893e+02 -3.612454163584e+03 1.024763551226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 939524096 MDV= 900920624 LenX= 900920624 LenY= 900902759 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -100.722378 -18.813983 -18.797350 -18.792370 -9.984753 -9.975365 -9.974867 -9.970522 -9.954408 -9.923451 -9.917905 -9.201214 -7.026710 -7.013692 -7.012761 -0.998356 -0.979017 -0.963257 -0.814810 -0.769839 -0.692062 -0.686973 -0.636218 -0.582499 -0.566239 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6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97468 1.01026 1.08605 0.93443 1.78276 1.80150 1.80317 0.22887 0.22745 0.22785 0.66861 0.90643 0.92271 0.58847 0.94673 0.98791 1.13233 0.85934 0.94764 0.89998 0.96090 1.15653 1.31159 0.15810 0.33480 0.47308 1.13232 0.85942 0.95146 0.90082 1.16218 0.97869 1.30987 0.36582 0.22905 0.51912 1.13226 0.85953 0.94068 0.90109 1.01311 1.12702 1.32578 0.23796 0.39873 0.53645 1.17439 0.81403 0.77226 0.29859 0.77215 0.93760 0.84033 -0.05676 -0.01743 0.21204 1.17432 0.81400 0.76520 0.32136 0.91865 0.78667 0.86438 0.05478 0.01371 0.21108 1.17432 0.81404 0.76259 0.28033 0.86162 0.83427 0.87296 -0.04484 -0.09385 0.21896 1.17429 0.81420 0.74418 0.52232 0.91751 0.90608 0.81866 0.08356 0.07095 0.28996 1.17438 0.81402 0.73282 0.69212 0.74336 0.92329 0.90058 -0.01513 0.03100 0.27825 1.17434 0.81413 0.74800 0.53165 0.89790 0.93356 0.79465 0.02296 0.11254 0.23491 1.17435 0.81431 0.74823 0.68814 0.82502 0.84664 0.96446 0.14774 0.14452 0.18390 0.51417 0.23681 0.51105 0.23910 0.51132 0.26845 0.51249 0.23744 0.51132 0.26845 0.47236 0.14080 0.46934 0.15541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C H H H H H H H -0.065721 -0.234296 -0.408744 -0.472605 0.252797 0.075846 0.319584 -0.341716 -0.274692 -0.264631 -0.537302 0.249014 0.249846 0.220230 0.250071 0.220230 0.386835 0.375255 0.00000 -1.10857151e-01 7.61279497e-01 8.75462745e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2818 1.9350 0.0002 1.9554 -60.8193 -66.8350 -73.6510 -11.7726 0.0008 -0.0008 6.2825 0.2668 -6.5492 -11.7726 0.0008 -0.0008 -86.5050 -29.3183 0.0237 -15.2045 -5.0012 0.0084 -22.6395 -13.0167 0.0077 0.0002 -1815.5608 -682.0072 -81.5417 -157.3672 0.0052 -77.1244 0.0015 -0.0050 0.0043 -473.8102 -366.2812 -149.5488 -0.0037 -0.0003 -23.4150 0 -955.9551695 4.576E-9 5.753E-4 4.6708681,0.1983324,-4.8692005,-8.7526304,0.000605,-0.0005624 C01 [X(C7H7Cl1O3)] -0.1108572 0.7612795 0.0000875 @ 0.001058810 0.000300292 -0.000000056 0.000131194 -0.000728474 0.000000369 0.000686093 0.000548017 -0.000001136 -0.000294220 0.000545161 0.000002740 0.001069890 -0.000045608 0.000000765 -0.000804162 0.000146348 0.000001392 0.000679582 -0.000827552 -0.000003274 -0.000528758 -0.000485228 -0.000000304 -0.002317097 -0.000607587 0.000000623 0.000862569 0.000769384 0.000000186 -0.000790412 0.001730713 -0.000000418 0.000248704 0.000007043 -0.000000069 -0.000149046 -0.000176819 0.000000058 0.000039233 -0.000457476 -0.000080477 0.000276656 -0.000170449 -0.000000057 0.000038904 -0.000457315 0.000080556 -0.000310206 -0.000146545 0.000000029 0.000102266 0.000056096 -0.000000927 167.52609999999999 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000113611 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H7ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52609999999999 0 1 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17653.inp" -scrdir="/scratch/" chk=000113611-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 000113611 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002265 0.000573 0.008979 0.002447 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.959203e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.3219360780 132 304 132 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.044621 0.000000 5.205990 2.726363 0.000000 3.097436 4.755169 2.704646 0.000000 4.653802 1.395656 2.444127 3.693125 0.000000 4.110115 2.382847 1.394298 2.375176 1.423416 0.000000 2.777038 3.687915 2.435308 1.406348 2.451475 1.414803 0.000000 4.136696 2.498886 3.731485 4.218935 1.418718 2.453697 2.815740 0.000000 1.830405 4.217137 3.722343 2.499278 2.824362 2.448566 1.409778 2.428182 0.000000 2.829694 3.773965 4.237245 3.765450 2.464445 2.842971 2.446844 1.414774 1.401839 0.000000 6.920407 1.462311 4.188614 6.084003 2.440136 3.720910 4.890670 2.886534 5.112304 4.300958 0.000000 4.994760 2.781792 4.623191 5.311890 2.184403 3.448300 3.908693 1.093031 3.412875 2.165353 2.575456 0.000000 2.977319 4.675902 5.330478 4.662661 3.456270 3.936217 3.436620 2.184465 2.169377 1.093255 4.962710 2.498940 0.000000 6.910098 2.133876 4.711875 6.372645 2.767162 4.092409 5.120502 2.873213 5.163556 4.222329 1.108361 2.370336 4.752441 0.000000 7.918232 2.045917 4.592369 6.798942 3.317034 4.428540 5.716064 3.959232 6.093936 5.368921 1.099685 3.669020 6.059448 1.804979 0.000000 6.910117 2.133873 4.711903 6.372655 2.767168 4.092426 5.120522 2.873216 5.163571 4.222339 1.108360 2.370325 4.752447 1.808926 1.804979 0.000000 5.041893 3.708097 0.994910 2.150858 3.255792 1.949639 2.432987 4.403304 3.836910 4.641217 5.169585 5.381279 5.714546 5.656903 5.586360 5.656929 0.000000 2.525154 5.599282 3.692943 0.991849 4.428425 3.225560 1.985277 4.705993 2.575481 3.965775 6.861559 5.784509 4.695197 7.083029 7.643599 7.083069 3.122296 0.000000 C7H7ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52609999999999 AuxInfo=1/0/N:11,10,8,9,5,7,6,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:18ClOOOC3C3C3C3C3C3CHHHHHHH/rB:;;;s2;s3s5;s4s6;s5;s1s7;s8s9;s2;s8;s10;s11;s11;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;; 1.7777750 0.6034153 0.4518326 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= 3570 NPrTT= 18017 LenC2= 3308 LenP2D= 11535. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.84D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 128 128 128 128 128 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -955.780052810701 -955.796483879165 -0.016431068463 -955.932563330072 -0.136079450908 -955.938205404184 -0.005642074112 -955.953675573672 -0.015470169487 -955.955050759219 -0.001375185547 -955.955153264407 -0.000102505188 -955.955159286913 -0.000006022506 -955.955162165390 -0.000002878477 -955.955146589463 0.000015575927 -955.955146734070 -0.000000144607 -955.955146692917 0.000000041152 -955.955146766493 -0.000000073575 -955.955146771235 -0.000000004743 -955.955146771502 -0.000000000266 -955.955146771534 -0.000000000033 -955.955146771544 -0.000000000010 -955.955146772 17 9.524136382067e+02 -3.612454322949e+03 1.024763601893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712822. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.87D-15 1.75D-09 XBig12= 2.83D+02 1.08D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.87D-15 1.75D-09 XBig12= 7.93D+01 1.72D+00. 54 vectors produced by pass 2 Test12= 6.87D-15 1.75D-09 XBig12= 4.54D-01 9.43D-02. 54 vectors produced by pass 3 Test12= 6.87D-15 1.75D-09 XBig12= 6.67D-04 5.78D-03. 42 vectors produced by pass 4 Test12= 6.87D-15 1.75D-09 XBig12= 2.48D-07 6.21D-05. 10 vectors produced by pass 5 Test12= 6.87D-15 1.75D-09 XBig12= 1.83D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 6.87D-15 1.75D-09 XBig12= 2.16D-15 6.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.520 1.515 104.405 -0.002 0.000 42.844 263.556 -8.508 221.427 -0.003 -0.001 61.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT499.300S Tue Aug 8 17:04:48 2017 -100.72239 -18.81399 -18.79734 -18.79237 -9.98475 -9.97536 -9.97486 -9.97052 -9.95440 -9.92344 -9.91790 -9.20122 -7.02672 -7.01370 -7.01277 -0.99836 -0.97901 -0.96325 -0.81481 -0.76984 -0.69206 -0.68697 -0.63622 -0.58250 -0.56624 -0.50884 -0.50114 -0.45715 -0.45280 -0.42384 -0.41904 -0.39370 -0.39157 -0.37365 -0.36489 -0.33617 -0.33328 -0.31970 -0.31371 -0.29231 -0.29177 -0.28506 -0.26570 -0.20382 -0.18628 -0.03679 -0.03675 -0.03156 0.01606 0.04558 0.08065 0.08848 0.10385 0.10901 0.13365 0.14609 0.15689 0.16526 0.16832 0.20051 0.22170 0.22834 0.24348 0.25877 0.26804 0.27314 0.29207 0.30543 0.32807 0.34594 0.34810 0.36866 0.37148 0.38244 0.39504 0.39764 0.41005 0.41149 0.43176 0.47280 0.48606 0.50300 0.50793 0.52900 0.54537 0.59890 0.60235 0.61913 0.64870 0.69256 0.69425 0.72584 0.73788 0.75565 0.75651 0.78385 0.82322 0.82691 0.85896 0.86722 0.92240 0.93432 0.99107 1.00522 1.03990 1.04477 1.08423 1.09510 1.09996 1.12373 1.14380 1.18898 1.29924 1.39489 1.68666 1.74449 1.79286 5.85910 5.89437 5.90191 8.80518 22.21445 22.50830 22.54238 22.55472 22.62650 22.66591 22.76344 41.49483 41.52307 41.55614 217.70877 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O C C C C C C C H H H H H H H -0.065701 -0.234342 -0.408733 -0.472607 0.252927 0.075781 0.319551 -0.341784 -0.274709 -0.264578 -0.537224 0.249024 0.249820 0.220202 0.250064 0.220202 0.386838 0.375269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O C C C C C C C -0.065701 -0.234342 -0.021895 -0.097338 0.252927 0.075781 0.319551 -0.092760 -0.274709 -0.014758 0.153244 0.00000 -5.18687155e-02 -7.67519388e-01 -8.71653310e-05 1.43520146e+02 1.51542392e+00 1.04405472e+02 -1.54887764e-03 -4.10446604e-04 4.28438348e+01 -10.3003 -6.8767 -0.0012 -0.0011 0.0017 10.3380 70.0670 117.8483 153.1401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.8888 117.8383 153.1373 181.4827 225.7068 231.6165 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