Gaussian 09 GINC-KIMIK2070 CBGUSER 000258895 EM64L-G09RevD.01 21-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 229.0744223999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24981.inp" -scrdir="/scratch/" chk=000258895.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000258895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 15 10 11 14 10 12 15 16 13 17 13 18 1.3319 1.3414 1.3434 1.3434 1.3414 1.3434 1.3434 1.4016 1.4012 1.5092 1.4016 1.4012 1.5092 1.0949 1.3983 1.0949 1.3983 1.0949 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 A28 A29 A30 10 10 11 10 10 12 8 8 9 8 8 13 9 9 13 1 1 11 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 12 15 15 9 16 16 13 17 17 13 18 18 11 12 12 3 4 8 4 8 8 6 7 9 7 9 9 120.9122 121.0106 118.0772 120.9122 121.0105 118.0773 119.6203 120.1899 120.1898 117.7487 121.4893 120.762 117.7487 121.4895 120.7618 118.4712 118.471 123.0578 103.7988 103.7956 116.2972 104.113 113.7324 113.7293 103.7986 103.7959 116.2973 104.113 113.733 113.7286 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 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 D35 D36 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 15 15 10 10 15 15 10 10 10 12 12 12 8 8 17 17 9 9 18 18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 9 16 9 16 13 17 13 17 2 3 4 2 3 4 8 16 8 16 13 18 13 18 5 6 7 5 6 7 1 12 1 12 1 11 1 11 -0.0058 179.9991 179.9869 -0.0082 0.0066 -179.9937 -179.9864 0.0133 0.0475 120.5705 -120.4683 -179.9595 -59.4366 59.5246 0.0003 179.9954 179.9948 -0.0102 0.004 -179.9896 -179.9906 0.0158 0.0689 120.5921 -120.4468 -179.9365 -59.4133 59.5478 179.9931 -0.002 -0.0066 179.9983 -179.9983 -0.0032 -0.0046 179.9905 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 94 108 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= 4656 NPrTT= 25077 LenC2= 4123 LenP2D= 14472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.39D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.00644 0.01490 0.01535 0.02067 0.02069 0.02076 0.02089 0.02093 0.02103 0.02111 0.10463 0.10463 0.10661 0.10716 0.15980 0.16000 0.16000 0.20990 0.23500 0.23896 0.24949 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25163 0.26765 0.31430 0.34203 0.34252 0.34289 0.37158 0.40973 0.41696 0.44951 0.45365 0.45833 0.46589 0.46702 0.56456 0.56458 0.56459 0.56881 0.57003 0.59742 RFO step: Lambda=-1.46411629D-05 EMin= 6.44062978D-03 1 2 3 0.00109024 0.00000169 0.00000000 0.00000163 0.00000045 0.00000045 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 A28 A29 A30 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 D35 D36 2.64061 2.66293 2.68094 2.68097 2.66293 2.68093 2.68098 2.66556 2.66963 2.84991 2.66556 2.66963 2.84991 2.06439 2.65230 2.06733 2.65230 2.06733 2.11682 2.10496 2.06140 2.11682 2.10496 2.06141 2.07477 2.10421 2.10421 2.05716 2.12821 2.09781 2.05716 2.12821 2.09781 2.06977 2.06977 2.14364 1.86609 1.86606 1.96776 1.84626 1.95509 1.95508 1.86610 1.86606 1.96776 1.84626 1.95509 1.95507 0.00000 -3.14158 3.14147 -0.00011 -0.00001 -3.14158 -3.14148 0.00013 0.00119 2.10708 -2.10465 -3.14052 -1.03463 1.03683 0.00001 -3.14159 3.14142 -0.00019 -0.00002 -3.14157 -3.14142 0.00021 0.00167 2.10757 -2.10415 -3.14010 -1.03420 1.03726 3.14158 0.00001 -0.00003 3.14158 -3.14157 0.00001 -0.00002 3.14156 0.00074 -0.00066 -0.00002 -0.00002 -0.00066 -0.00002 -0.00002 0.00017 0.00028 -0.00040 0.00017 0.00028 -0.00040 -0.00013 -0.00025 -0.00017 -0.00025 -0.00017 -0.00023 0.00014 0.00009 -0.00023 0.00014 0.00009 0.00028 -0.00014 -0.00014 -0.00017 0.00001 0.00016 -0.00017 0.00001 0.00016 -0.00026 -0.00026 0.00052 -0.00049 -0.00049 0.00075 -0.00031 0.00021 0.00021 -0.00049 -0.00049 0.00075 -0.00031 0.00021 0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00082 0.00040 0.00062 0.00062 0.00040 0.00062 0.00062 -0.00016 -0.00013 -0.00147 -0.00016 -0.00013 -0.00147 0.00008 -0.00030 0.00001 -0.00030 0.00001 0.00030 -0.00026 -0.00004 0.00030 -0.00026 -0.00004 -0.00023 0.00011 0.00011 -0.00055 0.00018 0.00037 -0.00055 0.00018 0.00037 -0.00036 -0.00036 0.00073 -0.00011 -0.00011 0.00013 -0.00023 0.00014 0.00015 -0.00011 -0.00011 0.00013 -0.00023 0.00014 0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00003 0.00002 0.00007 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00002 0.00002 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00111 -0.00109 0.00003 0.00003 -0.00109 0.00002 0.00003 0.00055 0.00084 -0.00065 0.00055 0.00084 -0.00065 -0.00044 -0.00038 -0.00055 -0.00038 -0.00055 -0.00109 0.00068 0.00040 -0.00109 0.00068 0.00040 0.00156 -0.00078 -0.00078 -0.00052 -0.00017 0.00069 -0.00052 -0.00017 0.00069 -0.00083 -0.00083 0.00165 -0.00123 -0.00124 0.00277 -0.00106 0.00021 0.00021 -0.00124 -0.00124 0.00276 -0.00106 0.00021 0.00022 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00019 0.00073 -0.00033 0.00017 0.00070 -0.00036 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00025 0.00078 -0.00028 0.00023 0.00076 -0.00030 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00193 -0.00068 0.00065 0.00065 -0.00068 0.00064 0.00065 0.00039 0.00071 -0.00212 0.00039 0.00071 -0.00212 -0.00036 -0.00068 -0.00054 -0.00068 -0.00054 -0.00079 0.00042 0.00037 -0.00079 0.00042 0.00037 0.00133 -0.00066 -0.00066 -0.00107 0.00000 0.00106 -0.00107 0.00000 0.00106 -0.00119 -0.00119 0.00238 -0.00135 -0.00136 0.00289 -0.00129 0.00036 0.00036 -0.00135 -0.00136 0.00289 -0.00129 0.00035 0.00036 0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00003 0.00004 0.00021 0.00080 -0.00036 0.00019 0.00077 -0.00039 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00003 0.00004 0.00027 0.00085 -0.00031 0.00025 0.00083 -0.00033 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 2.64254 2.66224 2.68158 2.68162 2.66224 2.68158 2.68163 2.66595 2.67034 2.84779 2.66595 2.67034 2.84779 2.06403 2.65162 2.06679 2.65162 2.06679 2.11603 2.10539 2.06177 2.11603 2.10538 2.06177 2.07610 2.10355 2.10354 2.05610 2.12821 2.09888 2.05610 2.12821 2.09888 2.06858 2.06858 2.14602 1.86475 1.86471 1.97065 1.84497 1.95544 1.95543 1.86475 1.86470 1.97065 1.84497 1.95544 1.95543 0.00001 -3.14158 3.14145 -0.00014 0.00000 -3.14157 -3.14145 0.00017 0.00141 2.10788 -2.10501 -3.14033 -1.03386 1.03644 0.00000 3.14159 3.14138 -0.00022 -0.00001 -3.14155 -3.14140 0.00025 0.00194 2.10843 -2.10446 -3.13985 -1.03337 1.03693 3.14159 -0.00001 -0.00003 3.14156 -3.14159 0.00001 -0.00004 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000753 0.000254 0.006131 0.001090 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.580420e-06 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 3 4 5 6 7 8 8 8 9 9 9 10 11 11 12 12 13 14 14 14 15 15 15 10 11 14 10 12 15 16 13 17 13 18 1.3974 1.4092 1.4187 1.4187 1.4092 1.4187 1.4187 1.4106 1.4127 1.5081 1.4106 1.4127 1.5081 1.0924 1.4035 1.094 1.4035 1.094 -DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 10 11 10 10 12 8 8 9 8 8 13 9 9 13 1 1 11 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 12 15 15 9 16 16 13 17 17 13 18 18 11 12 12 3 4 8 4 8 8 6 7 9 7 9 9 121.2847 120.6056 118.1098 121.2847 120.6055 118.1098 118.8755 120.5623 120.5622 117.8668 121.9373 120.1959 117.8669 121.9373 120.1958 118.5893 118.5892 122.8215 106.9193 106.9176 112.7442 105.783 112.0183 112.0176 106.9198 106.9171 112.7442 105.783 112.0184 112.0175 -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 = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0008|-DE/DX = -0.0003|-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 D31 D32 D33 D34 D35 11 11 14 14 10 10 14 14 10 10 10 11 11 11 12 12 15 15 10 10 15 15 10 10 10 12 12 12 8 8 17 17 9 9 18 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 10 10 10 10 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 9 16 9 16 13 17 13 17 2 3 4 2 3 4 8 16 8 16 13 18 13 18 5 6 7 5 6 7 1 12 1 12 1 11 1 -0.0002 -179.9994 179.9928 -0.0064 -0.0004 -179.9991 -179.9936 0.0077 0.0683 120.7267 -120.5874 -179.9385 -59.28 59.4058 0.0009 180.0001 179.99 -0.0108 -0.0009 -179.9985 -179.9903 0.0121 0.0959 120.7551 -120.559 -179.9146 -59.2554 59.4304 179.9994 0.0003 -0.0018 179.999 -179.9988 0.0004 -0.0012 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 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AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.096499 0.000000 5.231472 2.272009 0.000000 5.232568 2.271998 2.262812 0.000000 6.096498 4.772602 6.075731 6.073454 0.000000 5.231253 6.075971 7.025523 6.650488 2.272016 0.000000 5.232790 6.073218 6.649889 7.023720 2.271993 2.262811 0.000000 3.687360 2.429685 2.427200 2.427206 4.182931 4.695839 4.694770 0.000000 3.687360 4.182933 4.695684 4.694925 2.429684 2.427201 2.427206 2.429190 0.000000 4.198808 2.772381 3.527416 3.526475 2.772378 3.527608 3.526282 1.410553 1.410553 0.000000 2.408218 3.724347 2.988030 2.989063 5.063035 5.032264 5.032108 1.412708 2.825464 2.460688 0.000000 2.408218 5.063037 5.032235 5.032134 3.724347 2.987831 2.989267 2.825463 1.412708 2.460688 2.464813 0.000000 1.397352 4.841633 4.299586 4.300224 4.841632 4.299468 4.300347 2.412310 2.412310 2.801456 1.403536 1.403536 0.000000 4.913705 1.409160 1.418691 1.418709 5.117613 5.979024 5.977419 1.508106 3.820212 2.535770 2.505546 4.333366 3.786103 0.000000 4.913705 5.117615 5.978770 5.977672 1.409160 1.418689 1.418711 3.820212 1.508106 2.535769 4.333367 2.505547 3.786104 5.071499 0.000000 5.291238 2.407509 3.786781 3.785276 2.407503 3.787076 3.784973 2.179476 2.179474 1.092430 3.449893 3.449892 3.893886 2.757097 2.757094 0.000000 2.637493 4.113836 2.873624 2.875614 6.133332 6.090966 6.090797 2.197186 3.919267 3.460189 1.093982 3.447360 2.170538 2.731694 5.426998 4.365593 0.000000 2.637491 6.133333 6.090939 6.090820 4.113837 2.873230 2.876015 3.919267 2.197186 3.460188 3.447359 1.093982 2.170538 5.426997 2.731696 4.365592 4.336025 0.000000 0.7880416 0.3637116 0.2752221 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= 153 153 153 153 153 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= 4656 NPrTT= 25077 LenC2= 4103 LenP2D= 14370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1004.30171389896 -1004.33679382640 -0.035079927442 -1004.52029648425 -0.183502657843 -1004.52319802364 -0.002901539391 -1004.52508037057 -0.001882346937 -1004.52518267534 -0.000102304769 -1004.52518751606 -0.000004840717 -1004.52507503840 0.000112477657 -1004.52507504732 -0.000000008919 -1004.52507527673 -0.000000229408 -1004.52507532465 -0.000000047915 -1004.52507533758 -0.000000012938 -1004.52507533780 -0.000000000220 -1004.52507533785 -0.000000000048 -1004.52507533783 0.000000000024 -1004.52507534 15 1.001670498954e+03 -4.484960045091e+03 1.424117618238e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.66770223e-05 6.69421734e-01 4.66644751e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 0.000002932 0.053802736 -0.000001233 0.024908937 -0.065942405 0.000078634 -0.029358249 0.027187542 0.061737717 -0.029190832 0.027112771 -0.061851462 -0.024915882 -0.065938926 -0.000100937 0.029365338 0.027204285 -0.061723152 0.029189657 0.027089306 0.061865964 -0.002823623 -0.005586439 0.000007168 0.002822585 -0.005588423 -0.000006898 -0.000000521 -0.012567357 -0.000004800 -0.005363721 0.001523740 -0.000003632 0.005362552 0.001524905 0.000001163 -0.000001078 -0.037083851 -0.000000966 0.031271617 0.012363114 0.000030413 -0.031270030 0.012366248 -0.000030109 -0.000000065 0.000589040 0.000000795 0.001405384 0.000971817 -0.000001213 -0.001405001 0.000971896 0.000002547 0.065942405 0.026675197 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1004.56072787592 -1004.56079204380 -0.000064167881 -1004.56079467718 -0.000002633384 -1004.56082115835 -0.000026481165 -1004.56067868819 0.000142470157 -1004.56067862183 0.000000066358 -1004.56067889929 -0.000000277455 -1004.56067895298 -0.000000053688 -1004.56067896149 -0.000000008510 -1004.56067896157 -0.000000000080 -1004.56067896159 -0.000000000020 -1004.56067896 11 1.000280559169e+03 -4.444355245689e+03 1.404856460642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016715. IVT= 93466 IEndB= 93466 NGot= 402653184 MDV= 327571338 LenX= 327571338 LenY= 327546561 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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 -24.331121 -24.331121 -24.324425 -24.324422 -24.324405 -24.324403 -24.317188 -10.179533 -10.179517 -10.044515 -9.991841 -9.991835 -9.977154 -9.977141 -9.975361 -1.212578 -1.212547 -1.149347 -1.138663 -1.138564 -1.131484 -1.131465 -0.860161 -0.784830 -0.755503 -0.681749 -0.680739 -0.609493 -0.607435 -0.565046 -0.549223 -0.538961 -0.538031 -0.535533 -0.505009 -0.501483 -0.485858 -0.484930 -0.439881 -0.418448 -0.412316 -0.412264 -0.410242 -0.406194 -0.401130 -0.392312 -0.385701 -0.384480 -0.381548 -0.376335 -0.371935 -0.365918 -0.365837 -0.363664 -0.350216 -0.297270 -0.280778 -0.123965 -0.101138 -0.006200 -0.004877 0.007690 0.017974 0.024161 0.031237 0.060544 0.080681 0.084761 0.098233 0.127257 0.149043 0.149413 0.177238 0.189281 0.212262 0.217309 0.227015 0.232966 0.255868 0.260556 0.273862 0.284734 0.303584 0.317903 0.328773 0.332213 0.336828 0.339568 0.357355 0.366571 0.373070 0.381149 0.413591 0.425965 0.448250 0.448979 0.522986 0.538073 0.557939 0.574139 0.608400 0.638201 0.703367 0.736958 0.739755 0.744056 0.745473 0.773892 0.782868 0.811814 0.851289 0.863952 0.866352 0.892391 0.899335 0.899843 0.922357 0.943068 0.949138 0.962634 0.988803 0.999378 1.026790 1.057520 1.062168 1.074259 1.081756 1.083303 1.143173 1.152993 1.198642 1.240218 1.274357 1.374515 1.738908 1.763754 1.832412 1.840257 1.902475 2.147314 2.191571 22.142432 22.345067 22.374096 22.459975 22.513273 22.600869 22.633383 22.716245 52.868791 52.883719 52.911006 52.911412 52.953154 53.032102 53.047923 37.166518 37.166509 37.166712 37.166667 37.167131 37.167075 37.167587 15.963990 15.965744 15.957080 15.952951 15.953939 15.952650 15.953952 15.953384 3.294220 3.295223 3.659840 3.864493 3.864187 3.879283 3.879391 1.604020 1.818833 1.906605 2.306833 2.110331 2.234815 2.429202 2.062788 2.472005 2.699116 2.733271 2.778920 1.892233 1.398219 2.363508 1.897995 1.989094 2.167448 3.107137 3.115275 3.117595 2.575523 1.769008 2.652634 3.307894 3.215642 3.279484 2.868587 3.127872 3.500857 3.510521 2.527692 2.807781 1.511511 1.721504 1.709495 1.823876 2.575417 3.112744 3.403486 3.335159 4.230263 3.424987 3.232131 1.615828 2.418751 1.401220 2.042725 1.571082 1.492946 2.679040 2.219677 1.492843 1.367406 1.291782 1.499230 1.524534 1.403669 1.439365 1.737198 2.083924 1.569871 1.446232 2.107367 1.572856 1.848182 1.806515 3.202799 1.599411 3.123423 1.816405 1.760233 1.627311 1.666027 2.878453 3.001797 2.306737 2.611302 2.209450 2.509116 2.668287 2.913469 3.394217 3.390699 2.609528 3.308453 3.119103 3.376976 2.893721 3.323134 2.931167 3.176851 2.965740 3.376346 3.471142 3.474353 3.225062 3.138915 3.038058 3.122899 3.170330 3.428951 3.254605 3.424458 3.350363 3.366009 3.329371 3.425861 3.156710 2.993219 2.921552 2.933635 6.294108 6.311427 6.375619 6.355838 6.432247 6.466657 6.474150 57.405214 57.394589 57.394397 57.400852 57.406615 57.395371 57.399994 57.385223 135.443811 135.441886 135.437476 135.437488 135.434238 135.432435 135.431175 1.000280559169D+03 PT401.600S 2018-02-21T17:33:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F C C C C C C C C H H H -0.152059 -0.134402 -0.133864 -0.133857 -0.134403 -0.133868 -0.133852 0.339484 0.339486 -0.561339 -0.486608 -0.486608 0.412511 0.255149 0.255149 0.295914 0.296584 0.296584 0.00000 -24.32440 -24.31719 -10.17953 -10.17952 -10.04451 -9.99184 -9.99183 -9.97715 -9.97714 -9.97536 -1.21258 -1.21255 -1.14935 -1.13866 -1.13856 -1.13148 -1.13147 -0.86016 -0.78483 -0.75550 -0.68175 -0.68074 -0.60949 -0.60744 -0.56505 -0.54922 -0.53896 -0.53803 -0.53553 -0.50501 -0.50148 -0.48586 -0.48493 -0.43988 -0.41845 -0.41232 -0.41226 -0.41024 -0.40619 -0.40113 -0.39231 -0.38570 -0.38448 -0.38155 -0.37634 -0.37194 -0.36592 -0.36584 -0.36366 -0.35022 -0.29727 -0.28078 -0.12397 -0.10114 -0.00620 -0.00488 0.00769 0.01797 0.02416 0.03124 0.06054 0.08068 0.08476 0.09823 0.12726 0.14904 0.14941 0.17724 0.18928 0.21226 0.21731 0.22701 0.23297 0.25587 0.26056 0.27386 0.28473 0.30358 0.31790 0.32877 0.33221 0.33683 0.33957 0.35735 0.36657 0.37307 0.38115 0.41359 0.42597 0.44825 0.44898 0.52299 0.53807 0.55794 0.57414 0.60840 0.63820 0.70337 0.73696 0.73975 0.74406 0.74547 0.77389 0.78287 0.81181 0.85129 0.86395 0.86635 0.89239 0.89934 0.89984 0.92236 0.94307 0.94914 0.96263 0.98880 0.99938 1.02679 1.05752 1.06217 1.07426 1.08176 1.08330 1.14317 1.15299 1.19864 1.24022 1.27436 1.37451 1.73891 1.76375 1.83241 1.84026 1.90247 2.14731 2.19157 22.14243 22.34507 22.37410 22.45998 22.51327 22.60087 22.63338 22.71624 52.86879 52.88372 52.91101 52.91141 52.95315 53.03210 53.04792 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13100 0.86130 1.02824 0.91635 1.43159 1.08925 1.39406 0.49647 0.33154 0.50154 1.13103 0.86123 1.03152 0.91144 1.41490 1.08840 1.40720 0.49607 0.31417 0.50001 1.13104 0.86123 1.03164 0.91473 1.31115 1.39079 1.20335 0.43356 0.49496 0.38456 1.13104 0.86123 1.03164 0.91472 1.31200 1.39101 1.20226 0.43405 0.49509 0.38395 1.13103 0.86123 1.03152 0.91144 1.41489 1.08841 1.40720 0.49607 0.31418 0.50001 1.13104 0.86123 1.03164 0.91473 1.31107 1.39076 1.20347 0.43351 0.49495 0.38463 1.13104 0.86123 1.03164 0.91472 1.31207 1.39107 1.20215 0.43409 0.49512 0.38388 1.17429 0.81405 0.75833 0.38285 0.88974 0.91513 0.82269 -0.17150 -0.18212 0.23598 1.17429 0.81405 0.75833 0.38285 0.88975 0.91513 0.82269 -0.17152 -0.18211 0.23598 1.17434 0.81395 0.74760 0.63906 0.90042 0.97572 0.74771 0.10743 0.21510 0.21035 1.17433 0.81403 0.75302 0.57967 0.94741 0.92094 0.76296 0.19123 0.09425 0.21470 1.17433 0.81403 0.75302 0.57967 0.94742 0.92093 0.76296 0.19124 0.09424 0.21470 1.17451 0.81398 0.78254 0.28936 0.97263 0.68989 0.83151 -0.15087 0.00765 0.19009 1.17487 0.81372 0.81383 0.35758 0.85769 0.73627 0.69359 0.10540 0.10164 0.07614 1.17487 0.81372 0.81383 0.35758 0.85767 0.73629 0.69359 0.10540 0.10164 0.07614 0.50485 0.19264 0.50378 0.19760 0.50378 0.19760 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F C C C C C C C C H H H -0.181339 -0.155974 -0.157019 -0.157006 -0.155974 -0.157022 -0.157003 0.360561 0.360561 -0.531689 -0.452552 -0.452552 0.398708 0.269271 0.269271 0.302512 0.298623 0.298623 0.00000 3.06401957e-05 5.53283384e-01 -7.09923271e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.4063 -0.0002 1.4063 -94.2156 -85.5143 -85.0999 0.0005 -0.0099 0.0002 -5.9391 2.7623 3.1767 0.0005 -0.0099 0.0002 0.0045 -17.0321 -0.0096 -0.0037 26.5167 -0.0035 0.0000 -1.0660 -0.0007 0.0294 -2624.4137 -1185.4889 -224.1936 0.0481 -1.0211 0.0293 0.0104 -1.1010 0.0138 -576.2561 -480.9412 -216.5411 0.0085 -0.3017 0.0142 0 -1004.560679 8.996E-9 4.765E-4 -4.4155388,2.0537185,2.3618204,0.0003475,-0.007386,0.0001477 C01 [X(C8H3F7)] 0.0000306 0.5532834 -0.000071 @ 0.000000042 0.000736181 0.000000485 -0.000552330 0.000602029 -0.000001352 -0.000160308 -0.000157444 -0.000092513 -0.000160265 -0.000159348 0.000089789 0.000552343 0.000601911 0.000001107 0.000159596 -0.000157641 0.000093464 0.000160881 -0.000159259 -0.000088798 -0.000799314 -0.000478325 0.000001443 0.000799266 -0.000478451 -0.000000465 0.000000022 0.000213140 -0.000000179 -0.000031382 0.000925545 0.000000671 0.000031518 0.000925558 -0.000000647 -0.000000069 -0.001713486 -0.000001071 0.001320893 -0.000264003 0.000002379 -0.001320897 -0.000263802 -0.000004012 -0.000000003 0.000130986 -0.000000092 0.000105135 -0.000151783 0.000000590 -0.000105129 -0.000151807 -0.000000801 229.0744223999999 AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000258895 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H3F7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.0744223999999 0 1 AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25328.inp" -scrdir="/scratch/" chk=000258895-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000258895 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001714 0.000477 0.007252 0.002669 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.145605e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1034.6575437961 156 372 156 57 57 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 0 229.0744223999999 AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.096499 0.000000 5.231471 2.272010 0.000000 5.232568 2.271999 2.262811 0.000000 6.096497 4.772602 6.075731 6.073454 0.000000 5.231253 6.075971 7.025524 6.650489 2.272016 0.000000 5.232789 6.073218 6.649889 7.023720 2.271993 2.262811 0.000000 3.687360 2.429685 2.427200 2.427206 4.182930 4.695839 4.694770 0.000000 3.687359 4.182934 4.695684 4.694925 2.429684 2.427201 2.427206 2.429190 0.000000 4.198808 2.772381 3.527416 3.526475 2.772378 3.527609 3.526282 1.410553 1.410554 0.000000 2.408218 3.724347 2.988030 2.989063 5.063035 5.032264 5.032109 1.412708 2.825464 2.460688 0.000000 2.408218 5.063037 5.032235 5.032134 3.724346 2.987831 2.989267 2.825463 1.412707 2.460688 2.464814 0.000000 1.397352 4.841633 4.299585 4.300224 4.841632 4.299468 4.300347 2.412309 2.412310 2.801456 1.403536 1.403537 0.000000 4.913705 1.409160 1.418691 1.418709 5.117613 5.979025 5.977420 1.508106 3.820213 2.535770 2.505546 4.333366 3.786103 0.000000 4.913705 5.117615 5.978770 5.977673 1.409160 1.418690 1.418710 3.820212 1.508106 2.535769 4.333367 2.505547 3.786104 5.071500 0.000000 5.291237 2.407509 3.786781 3.785276 2.407503 3.787077 3.784973 2.179475 2.179474 1.092429 3.449893 3.449891 3.893885 2.757098 2.757094 0.000000 2.637493 4.113836 2.873624 2.875614 6.133331 6.090967 6.090797 2.197186 3.919267 3.460189 1.093982 3.447360 2.170538 2.731694 5.426998 4.365593 0.000000 2.637490 6.133334 6.090938 6.090820 4.113837 2.873231 2.876015 3.919267 2.197186 3.460189 3.447359 1.093982 2.170538 5.426997 2.731696 4.365591 4.336024 0.000000 C8H3F7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.0744223999999 AuxInfo=1/0/N:10,11,12,8,9,13,14,15,1,2,3,4,5,6,7/E:(2,3)(4,5)(7,8)(10,11,12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:18FFFFFFFC3C3C3C3C3C3CCHHH/rB:;;;;;;;;s8s9;s8;s9;s1s11s12;s2s3s4s8;s5s6s7s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.7880417 0.3637116 0.2752220 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= 4656 NPrTT= 25077 LenC2= 4103 LenP2D= 14370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 6.83D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1004.31628766347 -1004.31365967637 0.002627987100 -1004.55346613162 -0.239806455249 -1004.55792712618 -0.004460994562 -1004.56029296926 -0.002365843080 -1004.56080065138 -0.000507682119 -1004.56082013532 -0.000019483937 -1004.56082179704 -0.000001661721 -1004.56067872494 0.000143072101 -1004.56067891150 -0.000000186558 -1004.56067890168 0.000000009819 -1004.56067894909 -0.000000047417 -1004.56067894937 -0.000000000272 -1004.56067894945 -0.000000000081 -1004.56067894944 0.000000000009 -1004.56067895 15 1.000280559587e+03 -4.444355227472e+03 1.404856445140e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016967. IVT= 93718 IEndB= 93718 NGot= 402653184 MDV= 327571086 LenX= 327571086 LenY= 327546309 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= 12246 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= 402652844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76928920. 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= 12246 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= 9.90D-15 1.75D-09 XBig12= 2.01D+02 9.56D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.90D-15 1.75D-09 XBig12= 5.01D+01 1.41D+00. 54 vectors produced by pass 2 Test12= 9.90D-15 1.75D-09 XBig12= 4.64D-01 9.86D-02. 54 vectors produced by pass 3 Test12= 9.90D-15 1.75D-09 XBig12= 5.77D-04 3.60D-03. 53 vectors produced by pass 4 Test12= 9.90D-15 1.75D-09 XBig12= 1.41D-07 4.90D-05. 14 vectors produced by pass 5 Test12= 9.90D-15 1.75D-09 XBig12= 2.78D-11 6.95D-07. 3 vectors produced by pass 6 Test12= 9.90D-15 1.75D-09 XBig12= 1.22D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 109.016 0.000 98.262 0.000 0.000 49.089 199.366 0.000 203.215 -0.002 0.001 81.983 (Enter /mnt/data/applications/G09/g09/l716.exe) PT613.200S 2018-02-21T17:36:21.000+01:00 -24.33112 -24.33112 -24.32442 -24.32442 -24.32441 -24.32440 -24.31719 -10.17953 -10.17952 -10.04451 -9.99184 -9.99183 -9.97715 -9.97714 -9.97536 -1.21258 -1.21255 -1.14935 -1.13866 -1.13856 -1.13148 -1.13147 -0.86016 -0.78483 -0.75550 -0.68175 -0.68074 -0.60949 -0.60744 -0.56505 -0.54922 -0.53896 -0.53803 -0.53553 -0.50501 -0.50148 -0.48586 -0.48493 -0.43988 -0.41845 -0.41232 -0.41226 -0.41024 -0.40619 -0.40113 -0.39231 -0.38570 -0.38448 -0.38155 -0.37634 -0.37194 -0.36592 -0.36584 -0.36366 -0.35022 -0.29727 -0.28078 -0.12397 -0.10114 -0.00620 -0.00488 0.00769 0.01797 0.02416 0.03124 0.06054 0.08068 0.08476 0.09823 0.12726 0.14904 0.14941 0.17724 0.18928 0.21226 0.21731 0.22701 0.23297 0.25587 0.26056 0.27386 0.28473 0.30358 0.31790 0.32877 0.33221 0.33683 0.33957 0.35735 0.36657 0.37307 0.38115 0.41359 0.42597 0.44825 0.44898 0.52299 0.53807 0.55794 0.57414 0.60840 0.63820 0.70337 0.73696 0.73975 0.74406 0.74547 0.77389 0.78287 0.81181 0.85129 0.86395 0.86635 0.89239 0.89934 0.89984 0.92236 0.94307 0.94914 0.96263 0.98880 0.99938 1.02679 1.05752 1.06217 1.07426 1.08176 1.08330 1.14317 1.15299 1.19864 1.24022 1.27436 1.37451 1.73891 1.76375 1.83241 1.84026 1.90247 2.14731 2.19157 22.14243 22.34507 22.37410 22.45998 22.51327 22.60087 22.63338 22.71624 52.86879 52.88372 52.91101 52.91141 52.95315 53.03210 53.04792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F C C C C C C C C H H H -0.181339 -0.155974 -0.157018 -0.157007 -0.155974 -0.157022 -0.157003 0.360560 0.360560 -0.531689 -0.452552 -0.452552 0.398708 0.269271 0.269271 0.302513 0.298623 0.298623 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F F F C C C C C C C C -0.181339 -0.155974 -0.157018 -0.157007 -0.155974 -0.157022 -0.157003 0.360560 0.360560 -0.229176 -0.153929 -0.153929 0.398708 0.269271 0.269271 0.00000 -4.71381807e-07 5.53281982e-01 -5.25331837e-05 1.09016045e+02 -2.43164216e-06 9.82616184e+01 2.58743649e-04 1.73614405e-04 4.90885996e+01 -15.2000 -14.4195 -8.5581 -7.4402 -5.6852 -0.0012 -0.0011 -0.0011 92.8957 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 -15.1383 -14.0848 92.8940 107.7122 134.2771 173.9900 226.9528 253.6090 283.9675 284.6297 321.3265 342.9062 366.6794 424.5040 442.0099 464.0720 481.9723 529.3183 562.9372 591.2140 606.6647 633.6481 636.2714 692.5629 789.4524 883.8494 896.7082 897.0526 928.2219 987.3101 995.2469 1001.5573 1012.9723 1037.4013 1084.9614 1088.2167 1162.3017 1220.8234 1273.1863 1342.7564 1400.5422 1452.5430 1459.5338 1611.5921 1629.5734 3177.7062 3178.2255 3190.4790 16.9705 18.3596 12.0631 15.1192 7.5082 13.3396 5.2640 16.6605 17.2897 5.8417 10.4177 15.5211 8.6738 9.2904 11.5340 11.8108 15.8712 9.1575 7.0466 5.0959 13.2847 17.3200 7.1247 2.4764 12.4163 10.4878 1.3810 1.7013 1.4421 6.2931 12.7052 8.4830 6.5769 7.8735 3.9488 2.5315 2.0855 2.5023 1.2228 10.3251 9.6740 4.1216 3.8075 6.4988 7.1811 1.0937 1.0941 1.0933 0.0023 0.0021 0.0613 0.1033 0.0798 0.2379 0.1597 0.6313 0.8214 0.2788 0.6337 1.0753 0.6871 0.9864 1.3277 1.4987 2.1722 1.5117 1.3157 1.0495 2.8807 4.0973 1.6994 0.6998 4.5593 4.8271 0.6542 0.8066 0.7321 3.6143 7.4147 5.0136 3.9762 4.9925 2.7387 1.7663 1.6600 2.1974 1.1679 10.9683 11.1802 5.1236 4.7789 9.9448 11.2354 6.5070 6.5113 6.5570 0.2881 0.0000 2.2965 2.7669 0.0000 0.5591 0.8263 1.7941 0.1839 0.0000 0.0853 1.4575 18.8806 0.2945 0.0000 2.2514 2.0824 1.7919 6.6528 1.9044 27.6537 11.0497 0.0000 20.0112 55.3755 130.3517 0.0001 89.2192 72.7872 0.1655 0.0000 401.9525 63.4951 76.6129 137.6854 159.1613 0.1468 401.2625 10.6678 259.1611 0.2082 43.8626 14.8393 31.5454 1.3202 5.0072 0.5304 5.2806 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.29 0.00 0.00 0.24 -0.20 0.22 -0.26 0.20 -0.22 -0.26 0.00 0.00 0.24 -0.20 -0.22 -0.26 0.20 0.22 -0.26 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 0.19 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.45 -0.16 0.30 -0.14 0.16 -0.30 -0.14 0.00 0.00 -0.45 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