Gaussian 09 GINC-KIMIK2097 CBGUSER 000157153 EM64L-G09RevD.01 31-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 195.52151279999993 0 1 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27499.inp" -scrdir="/scratch/" chk=000157153.chk nprocshared=8 mem=21GB #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 000157153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 19 19 19 19 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 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 (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 1 2 3 4 5 6 6 6 7 7 8 8 10 11 11 10 9 9 9 12 7 8 9 10 13 11 14 12 12 15 1.7216 1.3659 1.3658 1.3648 1.3407 1.3949 1.3949 1.4916 1.395 1.0877 1.3947 1.0865 1.3949 1.3949 1.086 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 7 7 8 6 6 10 6 6 11 2 2 2 3 3 4 1 1 7 8 8 12 5 5 10 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 13 13 11 14 14 3 4 6 4 6 6 7 12 12 12 15 15 10 11 11 120.0011 120.0395 119.9594 119.9917 119.7209 120.2874 120.0091 121.0847 118.9062 105.1156 105.5578 113.6213 105.5689 113.5881 112.6161 119.778 120.224 119.9981 119.9956 120.0299 119.9745 120.7091 119.2865 120.0044 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 1 1 7 7 8 8 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 13 10 13 11 14 11 14 2 3 4 2 3 4 1 12 1 12 12 15 12 15 5 11 5 11 5 10 5 10 0.0 -179.985 179.9094 -0.0756 0.0 179.9803 -179.9095 0.0709 -179.9133 -59.8126 60.1322 -0.0038 120.0969 -119.9584 179.9929 -0.0047 -0.0222 179.9802 0.0047 179.9966 -179.976 0.0159 -0.0061 -179.9881 179.9915 0.0095 -179.9917 -0.0095 0.0164 179.9986 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 79 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3084 LenP2D= 10897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.50D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00877 0.01653 0.02155 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.10545 0.10678 0.15437 0.16002 0.16022 0.20206 0.23213 0.24499 0.24951 0.24988 0.25000 0.25000 0.25224 0.27347 0.32469 0.35019 0.35181 0.35266 0.37361 0.41627 0.42432 0.45378 0.46441 0.46491 0.47488 0.48983 0.51879 0.51979 0.55417 RFO step: Lambda=-3.12841349D-06. 1 2 0.00076786 0.00000079 0.00000068 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.40644 2.66832 2.68583 2.68605 2.63505 2.67561 2.66957 2.84003 2.65447 2.06734 2.66372 2.06524 2.66916 2.65424 2.06616 2.11233 2.06097 2.10989 2.08116 2.11229 2.08974 2.08686 2.09857 2.09776 1.86058 1.86018 1.96835 1.83994 1.96272 1.96302 2.10224 2.09584 2.08511 2.07983 2.12375 2.07960 2.08613 2.07597 2.12109 -0.00020 3.14156 -3.14154 0.00022 0.00023 -3.14157 3.14156 -0.00024 -3.14110 -1.03642 1.03769 0.00074 2.10543 -2.10365 -3.14147 0.00009 -0.00004 3.14152 -0.00016 3.14147 -3.14154 0.00009 -0.00009 3.14153 3.14153 -0.00003 -3.14150 0.00006 0.00005 -3.14157 -0.00028 -0.00074 -0.00017 -0.00021 0.00005 0.00031 0.00002 0.00008 0.00005 -0.00017 0.00013 -0.00013 -0.00036 0.00001 -0.00010 -0.00026 0.00016 0.00010 0.00000 -0.00019 0.00020 0.00018 -0.00011 -0.00007 -0.00027 -0.00022 0.00058 -0.00021 0.00006 -0.00001 -0.00009 -0.00006 0.00015 -0.00009 0.00000 0.00008 0.00008 -0.00010 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00012 -0.00012 0.00001 0.00011 -0.00012 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 -0.00024 0.00000 -0.00018 -0.00017 -0.00027 -0.00001 0.00013 0.00053 0.00012 0.00006 0.00003 0.00001 0.00018 0.00010 0.00005 -0.00019 0.00007 0.00012 0.00025 -0.00006 -0.00019 0.00003 0.00010 -0.00013 -0.00008 -0.00007 0.00013 -0.00009 0.00004 0.00005 0.00004 0.00006 -0.00011 0.00013 -0.00012 -0.00002 0.00001 0.00010 -0.00011 0.00002 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00049 -0.00136 -0.00003 -0.00013 0.00044 0.00069 -0.00014 -0.00070 -0.00005 -0.00056 0.00022 -0.00036 -0.00102 -0.00010 -0.00035 -0.00060 0.00049 0.00010 -0.00035 -0.00110 0.00145 0.00077 -0.00066 -0.00011 -0.00035 -0.00008 0.00217 -0.00111 -0.00028 -0.00053 -0.00037 -0.00027 0.00064 -0.00061 0.00012 0.00049 0.00034 -0.00050 0.00016 0.00018 0.00005 0.00000 -0.00013 -0.00022 -0.00002 -0.00003 0.00016 0.00025 0.00115 -0.00084 0.00006 0.00097 -0.00103 -0.00012 -0.00007 0.00001 0.00005 0.00014 0.00011 -0.00005 -0.00008 0.00010 0.00005 0.00006 0.00000 -0.00009 -0.00003 -0.00007 -0.00001 -0.00074 -0.00137 -0.00021 -0.00030 0.00017 0.00069 -0.00001 -0.00017 0.00007 -0.00050 0.00025 -0.00035 -0.00085 0.00000 -0.00030 -0.00079 0.00057 0.00022 -0.00010 -0.00116 0.00126 0.00080 -0.00056 -0.00024 -0.00044 -0.00015 0.00230 -0.00120 -0.00024 -0.00048 -0.00033 -0.00020 0.00053 -0.00048 0.00001 0.00048 0.00035 -0.00039 0.00004 0.00020 0.00006 0.00003 -0.00011 -0.00024 -0.00003 -0.00006 0.00015 0.00024 0.00117 -0.00088 0.00007 0.00100 -0.00105 -0.00012 -0.00008 0.00002 0.00006 0.00015 0.00012 -0.00005 -0.00008 0.00011 0.00004 0.00006 0.00000 -0.00010 -0.00004 -0.00007 -0.00001 3.40570 2.66696 2.68562 2.68575 2.63521 2.67630 2.66956 2.83986 2.65454 2.06683 2.66397 2.06489 2.66831 2.65424 2.06586 2.11154 2.06154 2.11010 2.08106 2.11113 2.09100 2.08765 2.09801 2.09752 1.86014 1.86003 1.97064 1.83874 1.96248 1.96254 2.10191 2.09564 2.08563 2.07935 2.12375 2.08008 2.08648 2.07558 2.12113 0.00000 -3.14157 -3.14151 0.00011 -0.00001 3.14158 3.14150 -0.00009 -3.14086 -1.03525 1.03681 0.00081 2.10642 -2.10470 -3.14159 0.00002 -0.00002 3.14159 -0.00001 -3.14159 3.14159 0.00001 0.00002 3.14158 -3.14159 -0.00003 3.14158 0.00002 -0.00002 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000745 0.000165 0.004016 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767855e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 6 7 7 8 8 10 11 11 10 9 9 9 12 7 8 9 10 13 11 14 12 12 15 1.8026 1.412 1.4213 1.4214 1.3944 1.4159 1.4127 1.5029 1.4047 1.094 1.4096 1.0929 1.4125 1.4046 1.0934 -DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-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 7 7 8 6 6 10 6 6 11 2 2 2 3 3 4 1 1 7 8 8 12 5 5 10 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 13 13 11 14 14 3 4 6 4 6 6 7 12 12 12 15 15 10 11 11 121.0276 118.0848 120.8876 119.2415 121.0253 119.7332 119.568 120.2391 120.1929 106.6031 106.5804 112.778 105.4209 112.4554 112.4727 120.4494 120.0828 119.4678 119.1657 121.6818 119.1525 119.5263 118.9443 121.5293 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 8 8 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 1 1 7 7 8 8 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 13 10 13 11 14 11 14 2 3 4 2 3 4 1 12 1 12 12 15 12 15 5 11 5 11 5 10 5 -0.0113 -180.0018 -179.9968 0.0127 0.0132 180.0011 179.9983 -0.0137 -179.972 -59.3824 59.4555 0.0425 120.6321 -120.53 -179.9929 0.0054 -0.0023 179.996 -0.0091 -180.0069 180.0029 0.0051 -0.005 179.9967 -180.0033 -0.0016 180.0052 0.0035 0.003 -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 = 0.0|-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 0 195.52151279999993 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.363829 0.000000 5.507384 2.168873 0.000000 5.491280 2.174513 2.174589 0.000000 2.965169 6.290878 6.295194 6.277534 0.000000 3.998688 2.392348 2.391810 2.377709 4.130309 0.000000 2.701007 3.679533 2.998822 2.983308 3.644911 1.394907 0.000000 4.511300 2.735856 3.467449 3.453887 3.633530 1.394914 2.416069 0.000000 5.197465 1.365899 1.365794 1.364847 5.621911 1.491616 2.500767 2.499765 0.000000 1.721586 4.807931 4.309093 4.292237 2.377661 2.416045 1.395018 2.789721 3.782460 0.000000 4.002754 4.130450 4.647278 4.631540 2.360650 2.416007 2.789943 1.394722 3.781653 2.416116 0.000000 2.706926 4.987606 4.986927 4.969737 1.340655 2.789724 2.416147 2.415823 4.281339 1.394936 1.394892 0.000000 2.853114 4.042870 2.875305 2.862965 4.531646 2.152536 1.087738 3.399941 2.703193 2.158663 3.877671 3.403840 0.000000 5.597647 2.388709 3.717573 3.707709 4.500550 2.165918 3.407836 1.086482 2.724893 3.876063 2.142581 3.392950 4.306505 0.000000 4.860649 4.758631 5.542175 5.527132 2.603364 3.400379 3.875991 2.154264 4.652460 3.400118 1.086048 2.153829 4.963719 2.463441 0.000000 1.5361554 0.4621311 0.3792033 -10.16319 -10.03035 -9.99776 -9.96302 -9.95724 -9.95104 -9.94935 -9.21653 -7.04235 -7.02829 -7.02747 -1.23467 -1.17080 -1.14044 -1.13763 -0.86670 -0.81901 -0.75244 -0.71391 -0.66090 -0.61202 -0.59399 -0.54251 -0.54044 -0.53720 -0.52304 -0.48745 -0.44857 -0.44516 -0.42952 -0.42254 -0.41079 -0.40707 -0.38779 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74383 1.22402 0.97464 1.00958 1.09330 0.92215 1.79585 1.79018 1.80244 0.22716 0.22778 0.22741 0.84376 0.77016 0.91882 0.76827 0.66118 0.95089 1.13097 0.86127 1.02890 0.90000 1.31836 1.20682 1.41129 0.43142 0.36234 0.49856 1.13098 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-14.5748 0.0955 15.5776 -14.2893 0.0194 -0.0003 -2198.5617 -682.7560 -140.7098 99.2753 0.1748 123.8648 0.0771 -0.1518 0.0949 -463.5342 -373.5605 -154.0205 0.0547 -0.0209 34.7377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.52151279999993 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.500764 0.000000 5.569516 2.271721 0.000000 5.570701 2.271477 2.261588 0.000000 3.023135 6.387414 6.358692 6.358994 0.000000 4.103673 2.428088 2.431138 2.431479 4.185570 0.000000 2.790869 3.726281 2.995172 2.996160 3.704490 1.415874 0.000000 4.632728 2.776205 3.534967 3.534591 3.696012 1.412674 2.462178 0.000000 5.289096 1.412016 1.421280 1.421396 5.688199 1.502878 2.503371 2.536547 0.000000 1.802610 4.861275 4.312260 4.313064 2.425009 2.433293 1.404683 2.830255 3.795307 0.000000 4.111782 4.185744 4.708559 4.708405 2.410989 2.438806 2.838081 1.409579 3.823863 2.458195 0.000000 2.792296 5.028550 5.003585 5.003900 1.394406 2.791168 2.433149 2.426812 4.293805 1.412457 1.404564 0.000000 2.923852 4.101331 2.865317 2.866910 4.588091 2.190482 1.093987 3.456404 2.715183 2.166618 3.932060 3.425157 0.000000 5.725602 2.408660 3.790343 3.789551 4.582192 2.178313 3.450533 1.092876 2.756315 3.923103 2.175031 3.420935 4.358294 0.000000 4.951471 4.845129 5.633428 5.633058 2.625462 3.442252 3.931029 2.191167 4.723686 3.438073 1.093362 2.159729 5.024938 2.533475 0.000000 1.4521476 0.4502908 0.3680333 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 3403 NPrTT= 17651 LenC2= 3075 LenP2D= 10801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.18D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1126.98856810332 -1127.00953787506 -0.020969771737 -1127.16381681881 -0.154278943750 -1127.16308555199 0.000731266822 -1127.17677126517 -0.013685713181 -1127.17734299503 -0.000571729862 -1127.17735908081 -0.000016085781 -1127.17736034699 -0.000001266177 -1127.17747562840 -0.000115281410 -1127.17747568186 -0.000000053468 -1127.17747570825 -0.000000026381 -1127.17747582919 -0.000000120944 -1127.17747583391 -0.000000004716 -1127.17747583415 -0.000000000241 -1127.17747583417 -0.000000000023 -1127.17747583417 -0.000000000001 -1127.17747583 16 1.123870702347e+03 -4.256825938340e+03 1.210981499823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.08485883e-01 -5.46060842e-01 -1.81041501e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 9 9 9 9 6 6 6 6 6 6 6 1 1 1 -0.026202243 0.031279106 -0.000022462 0.015800735 -0.038924885 0.000496652 0.007656453 0.025596846 -0.037468788 0.009156046 0.025602898 0.038305729 -0.041133646 -0.005328501 -0.000034606 0.003962404 -0.005179959 -0.001259295 0.005087946 0.009029893 -0.000037882 0.002192535 -0.011652393 -0.000079661 -0.021417545 -0.007015052 -0.000057711 0.015632500 -0.009358326 0.000059491 -0.002346572 -0.008466894 0.000068788 0.032245406 -0.004246182 0.000048002 -0.000700712 0.005127703 -0.000008394 0.004066947 -0.002396135 -0.000019778 -0.004000254 -0.004068118 0.000009913 0.041133646 0.016209328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1127.19077644827 -1127.19080700858 -0.000030560308 -1127.19080363926 0.000003369325 -1127.19081545906 -0.000011819804 -1127.19094218004 -0.000126720985 -1127.19094220201 -0.000000021965 -1127.19094226266 -0.000000060651 -1127.19094239053 -0.000000127869 -1127.19094239448 -0.000000003948 -1127.19094239489 -0.000000000412 -1127.19094239489 0.000000000003 -1127.19094239490 -0.000000000013 -1127.19094239 12 1.122973682911e+03 -4.224212836483e+03 1.195314449671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214979. IVT= 74324 IEndB= 74324 NGot= 2818572288 MDV= 2777587430 LenX= 2777587430 LenY= 2777569033 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= 9045 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 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 -100.736209 -24.321783 -24.314359 -24.314311 -24.311621 -10.168781 -10.037364 -10.008899 -9.975120 -9.967084 -9.962386 -9.960015 -9.214939 -7.041349 -7.026772 -7.026111 -1.201817 -1.144225 -1.128232 -1.120641 -0.854914 -0.808377 -0.753586 -0.717682 -0.661530 -0.611079 -0.588648 -0.533377 -0.531890 -0.528092 -0.511752 -0.480776 -0.445285 -0.434479 -0.430407 -0.419204 -0.403231 -0.400530 -0.384847 -0.380928 -0.372993 -0.362158 -0.357998 -0.356271 -0.346279 -0.326613 -0.297395 -0.273093 -0.257122 -0.098582 -0.088010 -0.054302 0.016607 0.023283 0.030493 0.043453 0.086710 0.089141 0.114815 0.134613 0.152227 0.167350 0.185165 0.226310 0.226868 0.252557 0.266553 0.270140 0.287598 0.297066 0.311124 0.321879 0.345114 0.346194 0.351556 0.363403 0.367356 0.373788 0.403262 0.411651 0.414031 0.459781 0.461168 0.492490 0.519793 0.569428 0.592035 0.624114 0.641398 0.660121 0.714224 0.736458 0.756574 0.758204 0.784164 0.849637 0.858140 0.877372 0.880349 0.916036 0.938987 0.943320 0.961829 0.968904 1.010288 1.024475 1.052503 1.070246 1.093112 1.123149 1.151182 1.209899 1.295784 1.382473 1.749333 1.845001 1.897829 2.173059 5.847227 5.876468 5.878345 8.795337 22.162604 22.367079 22.473825 22.516412 22.574730 22.639207 22.722266 52.882701 52.921314 52.953913 53.048687 217.699309 137.016886 37.166610 37.166905 37.167072 37.167464 15.965104 15.956961 15.955455 15.953624 15.953902 15.954856 15.954449 21.398502 20.478655 20.498195 20.498653 3.296576 3.659292 3.866463 3.881911 1.835412 2.336023 1.916505 2.088845 2.443499 1.636601 2.359097 2.115151 2.033693 2.712205 2.543839 1.768854 1.561276 1.966252 1.685935 2.061253 3.093974 3.053677 2.221525 2.611077 3.294088 2.588891 2.812569 3.505807 2.556986 1.760849 2.440684 1.580737 1.943999 1.860100 1.572374 2.774835 3.181617 2.501122 4.090169 3.013552 1.419224 2.575532 1.376614 1.688468 1.689539 1.385207 1.384980 1.916579 1.356515 1.757612 1.484117 1.523637 1.513730 1.368725 2.102432 2.165506 1.963578 1.858652 1.512912 2.373500 1.538376 2.001713 2.135194 1.614789 2.110514 2.222292 1.556099 2.469763 2.594532 3.306752 2.403607 2.553080 2.828091 3.240421 2.803356 2.853465 3.368446 2.728857 3.171602 2.901201 3.353025 3.019871 3.373863 2.926164 3.133375 3.464284 2.975733 3.151949 3.079677 3.152086 3.480369 3.434415 3.266264 3.460507 3.227232 2.938950 3.128324 2.946311 6.303299 6.362293 6.420367 6.472704 16.515362 16.524182 16.566942 34.870005 57.405675 57.395912 57.404311 57.406433 57.392883 57.397792 57.384011 135.443422 135.437412 135.435253 135.431690 561.945526 1.122973682911D+03 PT274.100S 2017-08-31T05:07:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F F F F C C C C C C C H H H 0.048588 -0.149915 -0.145115 -0.144845 -0.143957 0.307399 -0.291594 -0.361790 0.269293 -0.333549 -0.326709 0.436372 0.286535 0.276973 0.272313 0.00000 -10.16878 -10.03736 -10.00890 -9.97512 -9.96708 -9.96239 -9.96001 -9.21494 -7.04135 -7.02677 -7.02611 -1.20182 -1.14422 -1.12823 -1.12064 -0.85491 -0.80838 -0.75359 -0.71768 -0.66153 -0.61108 -0.58865 -0.53338 -0.53189 -0.52809 -0.51175 -0.48078 -0.44529 -0.43448 -0.43041 -0.41920 -0.40323 -0.40053 -0.38485 -0.38093 -0.37299 -0.36216 -0.35800 -0.35627 -0.34628 -0.32661 -0.29739 -0.27309 -0.25712 -0.09858 -0.08801 -0.05430 0.01661 0.02328 0.03049 0.04345 0.08671 0.08914 0.11482 0.13461 0.15223 0.16735 0.18516 0.22631 0.22687 0.25256 0.26655 0.27014 0.28760 0.29707 0.31112 0.32188 0.34511 0.34619 0.35156 0.36340 0.36736 0.37379 0.40326 0.41165 0.41403 0.45978 0.46117 0.49249 0.51979 0.56943 0.59204 0.62411 0.64140 0.66012 0.71422 0.73646 0.75657 0.75820 0.78416 0.84964 0.85814 0.87737 0.88035 0.91604 0.93899 0.94332 0.96183 0.96890 1.01029 1.02448 1.05250 1.07025 1.09311 1.12315 1.15118 1.20990 1.29578 1.38247 1.74933 1.84500 1.89783 2.17306 5.84723 5.87647 5.87834 8.79534 22.16260 22.36708 22.47383 22.51641 22.57473 22.63921 22.72227 52.88270 52.92131 52.95391 53.04869 217.69931 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 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 -100.73621 -24.32178 -24.31436 -24.31431 -24.31162 -10.16878 -10.03736 -10.00890 -9.97512 -9.96708 -9.96239 -9.96001 -9.21494 -7.04135 -7.02677 -7.02611 -1.20182 -1.14422 -1.12823 -1.12064 -0.85491 -0.80838 -0.75359 -0.71768 -0.66153 -0.61108 -0.58865 -0.53338 -0.53189 -0.52809 -0.51175 -0.48078 -0.44529 -0.43448 -0.43041 -0.41920 -0.40323 -0.40053 -0.38485 -0.38093 -0.37299 -0.36216 -0.35800 -0.35627 -0.34628 -0.32661 -0.29739 -0.27309 -0.25712 -0.09858 -0.08801 -0.05430 0.01661 0.02328 0.03049 0.04345 0.08671 0.08914 0.11482 0.13461 0.15223 0.16735 0.18516 0.22631 0.22687 0.25256 0.26655 0.27014 0.28760 0.29707 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0.00005 -0.07224 -0.00001 0.03909 0.00000 0.00000 0.00003 -0.00002 -0.14539 -0.26911 -0.00112 0.06943 0.36738 -0.57385 -0.00063 -0.87799 0.08939 -0.17594 0.24636 1.04426 -0.46153 -0.00400 0.16933 -0.00102 -0.97522 0.85026 -0.00075 -1.69320 -0.00516 -1.26745 0.74904 0.00037 0.08737 -0.00010 -0.01122 -1.46308 -0.00289 -1.35946 -0.57040 -0.00237 0.34405 -0.96649 2.40780 0.50099 2.15409 -0.36867 -0.00021 -0.58865 -0.75064 -0.00639 1.15782 -0.05105 0.81826 -0.00237 0.57232 0.00054 -1.26378 0.04788 -0.00046 -0.52201 -0.76105 -1.25611 0.10185 -1.60631 -0.00112 -1.79353 0.29313 -0.23209 3.01768 0.73504 2.85518 0.00019 0.17707 -0.13027 -0.48674 0.00000 0.02110 -0.08115 -0.04289 -0.06302 0.01728 0.01587 -0.17993 0.00280 0.02789 0.07811 0.00001 -0.00196 -0.03035 0.04511 -0.01137 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97496 1.00980 1.09578 0.92348 1.79500 1.78945 1.80262 0.22757 0.22819 0.22760 0.82848 0.75618 0.91870 0.78593 0.68626 0.96329 1.13102 0.86123 1.03114 0.91009 1.31866 1.18525 1.40702 0.44028 0.37620 0.50169 1.13104 0.86123 1.03124 0.91475 1.38824 1.31284 1.20441 0.48156 0.44886 0.38798 1.13104 0.86123 1.03124 0.91475 1.38836 1.31322 1.20387 0.48166 0.44909 0.38772 1.13100 0.86129 1.02929 0.91439 1.09733 1.42454 1.39220 0.33317 0.48474 0.49869 1.17427 0.81410 0.75587 0.39541 0.86368 0.93197 0.83892 -0.10907 -0.21646 0.23628 1.17436 0.81400 0.75377 0.54329 0.89906 0.95740 0.76189 0.02193 0.15695 0.20378 1.17438 0.81408 0.75416 0.56456 0.93007 0.93455 0.74748 0.08567 0.11859 0.22207 1.17489 0.81373 0.81685 0.34527 0.90088 0.69113 0.69209 0.10753 0.10475 0.07998 1.17441 0.81401 0.74072 0.68370 0.89080 0.82760 0.84734 0.05715 -0.01860 0.26297 1.17434 0.81415 0.75351 0.53399 0.91576 0.93663 0.77931 0.03088 0.13181 0.24301 1.17450 0.81395 0.78198 0.27971 0.70105 0.95153 0.83922 0.02954 -0.18356 0.17802 0.50614 0.20485 0.50929 0.21449 0.50676 0.22023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F F F F C C C C C C C H H H 0.018868 -0.162597 -0.162141 -0.162190 -0.166638 0.315014 -0.286436 -0.345599 0.272911 -0.280084 -0.313400 0.434048 0.289014 0.276216 0.273015 0.00000 -3.33980523e-01 -6.41857803e-01 -4.64112203e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8489 -1.6314 -0.0012 1.8391 -87.5532 -66.5806 -75.8454 0.3637 -0.0107 -0.0008 -10.8935 10.0792 0.8143 0.3637 -0.0107 -0.0008 62.1975 -54.6069 0.0280 14.2220 -15.8750 0.0136 16.0694 -15.2104 0.0128 -0.0014 -2267.3981 -715.6935 -147.2718 103.7416 -0.8688 131.4503 0.1308 -0.7874 0.1268 -476.8831 -385.1300 -162.0737 0.0302 -0.2379 37.2384 0 -1127.1909424 7.818E-9 2.718E-4 -8.0990345,7.4936183,0.6054162,0.2703763,-0.0079213,-0.0006201 C01 [X(C7H3Cl1F4)] -0.3339805 -0.6418578 -0.0004641 @ 0.000183541 -0.000218147 0.000002080 -0.000130684 0.000804904 -0.000024546 0.000050292 -0.000028162 0.000212713 -0.000001208 -0.000030032 -0.000245371 -0.000037732 -0.000080148 -0.000003437 0.000473729 0.000085619 0.000038644 -0.000462253 0.000500787 -0.000015559 -0.000053384 0.000102988 -0.000018513 0.000205670 -0.000990608 0.000037560 -0.000251294 -0.000330913 0.000001442 -0.000257338 -0.000300867 0.000005970 0.000157980 0.000526389 0.000002585 0.000111061 -0.000226620 0.000001962 -0.000065301 0.000112688 0.000003001 0.000076923 0.000072124 0.000001467 195.52151279999993 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000157153 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7H3ClF4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.52151279999993 0 1 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2041.inp" -scrdir="/scratch/" chk=000157153-Freq.chk nprocshared=8 mem=21GB #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 000157153 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 19 19 19 19 12 12 12 12 12 12 12 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 1 1 1 1 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 (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| 0.001030 0.000262 0.002845 0.001243 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.770326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.7337987298 134 312 134 49 49 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.52151279999993 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; 0.000000 6.500764 0.000000 5.569516 2.271721 0.000000 5.570700 2.271477 2.261588 0.000000 3.023135 6.387414 6.358693 6.358994 0.000000 4.103672 2.428089 2.431139 2.431479 4.185569 0.000000 2.790868 3.726281 2.995172 2.996161 3.704490 1.415874 0.000000 4.632728 2.776205 3.534967 3.534590 3.696012 1.412673 2.462178 0.000000 5.289095 1.412016 1.421280 1.421396 5.688199 1.502878 2.503371 2.536547 0.000000 1.802610 4.861275 4.312260 4.313064 2.425009 2.433292 1.404683 2.830255 3.795306 0.000000 4.111782 4.185744 4.708559 4.708405 2.410989 2.438805 2.838081 1.409579 3.823862 2.458194 0.000000 2.792296 5.028550 5.003585 5.003900 1.394406 2.791168 2.433149 2.426811 4.293804 1.412456 1.404564 0.000000 2.923851 4.101331 2.865318 2.866910 4.588091 2.190483 1.093987 3.456404 2.715183 2.166618 3.932060 3.425157 0.000000 5.725602 2.408660 3.790344 3.789550 4.582192 2.178313 3.450534 1.092877 2.756315 3.923103 2.175031 3.420935 4.358294 0.000000 4.951470 4.845129 5.633428 5.633058 2.625462 3.442252 3.931029 2.191167 4.723686 3.438073 1.093362 2.159729 5.024939 2.533475 0.000000 C7H3ClF4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.52151279999993 AuxInfo=1/0/N:8,11,7,6,10,12,9,1,5,2,3,4/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15ClFFFFC3C3C3CC3C3C3HHH/rB:;;;;;s6;s6;s2s3s4s6;s1s7;s8;s5s10s11;s7;s8;s11;/rC:;;;;;;;;;;;;;;; 1.4521477 0.4502908 0.3680333 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= 3403 NPrTT= 17651 LenC2= 3075 LenP2D= 10801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.18D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1127.00458752931 -1127.00701318814 -0.002425658831 -1127.17918540235 -0.172172214215 -1127.17928717811 -0.000101775762 -1127.19018072964 -0.010893551528 -1127.19091414165 -0.000733412010 -1127.19093988428 -0.000025742630 -1127.19094221095 -0.000002326672 -1127.19099589098 -0.000053680026 -1127.19099594486 -0.000000053881 -1127.19099590579 0.000000039071 -1127.19099608819 -0.000000182401 -1127.19099609107 -0.000000002881 -1127.19099609120 -0.000000000128 -1127.19099609122 -0.000000000022 -1127.19099609122 0.000000000001 -1127.19099609 16 1.122973334816e+03 -4.224212081868e+03 1.195313952232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215195. IVT= 74540 IEndB= 74540 NGot= 2818572288 MDV= 2777587214 LenX= 2777587214 LenY= 2777568817 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= 9045 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145430. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.68D-15 2.08D-09 XBig12= 2.24D+02 7.37D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.68D-15 2.08D-09 XBig12= 6.10D+01 1.70D+00. 45 vectors produced by pass 2 Test12= 8.68D-15 2.08D-09 XBig12= 3.58D-01 1.40D-01. 45 vectors produced by pass 3 Test12= 8.68D-15 2.08D-09 XBig12= 9.32D-04 4.84D-03. 44 vectors produced by pass 4 Test12= 8.68D-15 2.08D-09 XBig12= 2.04D-07 5.53D-05. 12 vectors produced by pass 5 Test12= 8.68D-15 2.08D-09 XBig12= 1.26D-11 5.82D-07. 3 vectors produced by pass 6 Test12= 8.68D-15 2.08D-09 XBig12= 6.42D-15 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 239 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.386 -8.241 95.528 -0.002 -0.001 39.827 215.118 -15.992 193.824 -0.002 -0.001 61.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT298S 2017-08-31T05:08:32.000+02:00 -100.73622 -24.32177 -24.31437 -24.31432 -24.31163 -10.16878 -10.03737 -10.00891 -9.97513 -9.96710 -9.96240 -9.96002 -9.21495 -7.04136 -7.02679 -7.02613 -1.20182 -1.14423 -1.12823 -1.12065 -0.85493 -0.80839 -0.75359 -0.71769 -0.66153 -0.61108 -0.58865 -0.53338 -0.53189 -0.52810 -0.51175 -0.48078 -0.44529 -0.43449 -0.43041 -0.41921 -0.40323 -0.40053 -0.38485 -0.38093 -0.37299 -0.36217 -0.35800 -0.35627 -0.34628 -0.32662 -0.29741 -0.27309 -0.25713 -0.09858 -0.08801 -0.05431 0.01661 0.02328 0.03049 0.04345 0.08671 0.08914 0.11481 0.13459 0.15221 0.16735 0.18516 0.22630 0.22678 0.25257 0.26653 0.27013 0.28759 0.29706 0.31108 0.32183 0.34508 0.34620 0.35155 0.36339 0.36734 0.37362 0.40327 0.41159 0.41401 0.45978 0.46118 0.49248 0.51975 0.56944 0.59207 0.62413 0.64139 0.66012 0.71419 0.73645 0.75658 0.75816 0.78418 0.84960 0.85811 0.87736 0.88034 0.91605 0.93897 0.94333 0.96177 0.96889 1.01027 1.02450 1.05251 1.07024 1.09312 1.12315 1.15118 1.20991 1.29577 1.38247 1.74935 1.84499 1.89785 2.17306 5.84727 5.87639 5.87836 8.79533 22.16259 22.36707 22.47382 22.51640 22.57472 22.63919 22.72225 52.88269 52.92132 52.95391 53.04868 217.69930 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl F F F F C C C C C C C H H H 0.018891 -0.162622 -0.162154 -0.162203 -0.166659 0.314651 -0.286322 -0.345408 0.273035 -0.280399 -0.313417 0.434317 0.288967 0.276293 0.273029 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl F F F F C C C C C C C 0.018891 -0.162622 -0.162154 -0.162203 -0.166659 0.314651 0.002645 -0.069114 0.273035 -0.280399 -0.040387 0.434317 0.00000 2.48293091e-01 6.79591258e-01 -2.99967187e-04 1.12386061e+02 -8.24079130e+00 9.55280155e+01 -1.51899734e-03 -9.21625384e-04 3.98274035e+01 -18.1638 0.0015 0.0018 0.0023 4.4211 11.6636 12.6370 91.4104 135.8219 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 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 -17.6901 91.4072 135.8209 150.2429 217.3550 241.9145 289.7121 304.9375 370.8048 393.5922 434.7576 471.9118 477.0449 528.7109 574.8301 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