Gaussian 09 GINC-KIMIK2027 CBGUSER 000086937 EM64L-G09RevD.01 16-Jun-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 232.52609999999993 0 1 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17673.inp" -scrdir="/scratch/" chk=000086937.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 000086937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 28 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 1 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 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 R19 R20 1 2 3 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 4 4 4 7 11 12 7 8 13 14 15 16 9 10 11 17 12 18 19 20 2.0239 2.0239 2.0239 1.8708 1.3519 1.3518 1.54 1.4912 1.0985 1.0984 1.0974 1.0976 1.3905 1.3903 1.3854 1.0847 1.3856 1.0847 1.0851 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 A34 1 1 1 2 2 3 11 7 7 7 8 8 13 4 4 4 6 6 15 6 6 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 7 3 7 7 12 8 13 14 13 14 14 6 15 16 15 16 16 9 10 10 11 17 17 12 18 18 9 19 19 10 20 20 108.0375 108.0338 110.8696 108.0356 110.8764 110.8677 116.368 112.2454 110.3646 110.2357 109.1808 109.4272 105.1373 115.8652 108.3269 107.9776 109.0991 109.1446 105.9764 120.1288 120.1355 119.7357 117.9108 121.6775 120.4115 117.9023 121.685 120.4126 124.0384 115.1691 120.7925 124.0448 115.1744 120.7807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 D39 D40 D41 D42 D43 D44 1 1 1 2 2 2 3 3 3 12 12 11 11 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 15 16 6 15 16 6 15 16 9 19 10 20 4 15 16 4 15 16 4 15 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 5 19 5 19 5 20 5 20 179.9945 57.0619 -57.2884 -60.0008 177.0666 62.7163 60.0002 -62.9324 -177.2827 -0.01 179.9614 -0.0117 -179.9551 177.7818 -59.6926 55.682 55.7452 178.2708 -66.3546 -59.9575 62.5681 177.9428 -89.9496 90.003 32.7583 -147.2891 147.3318 -32.7157 179.9442 0.0871 -0.0085 -179.8657 -179.9636 -0.0839 -0.0109 179.8688 0.0199 -179.95 179.8789 -0.091 0.022 179.9624 -179.8593 0.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 5460 NPrTT= 25472 LenC2= 4677 LenP2D= 14587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.62D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00275 0.00881 0.01154 0.01659 0.02172 0.02245 0.02251 0.02273 0.02296 0.02311 0.02496 0.03692 0.04537 0.04877 0.05372 0.08312 0.09022 0.09093 0.09134 0.12422 0.13211 0.14366 0.15874 0.15999 0.16000 0.16031 0.17984 0.21441 0.21993 0.22005 0.22117 0.22948 0.24062 0.24988 0.24996 0.25376 0.28779 0.31693 0.31992 0.33747 0.33904 0.33953 0.34257 0.34361 0.35386 0.35433 0.35454 0.35654 0.43479 0.45318 0.47451 0.49843 0.53274 0.53985 RFO step: Lambda=-1.68675464D-07. 1 2 0.00086080 0.00000050 0.00000042 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 A31 A32 A33 A34 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 D37 D38 D39 D40 D41 D42 D43 D44 4.10815 4.11737 4.11740 3.57173 2.58295 2.58293 2.94399 2.87516 2.09023 2.09013 2.09115 2.09113 2.67897 2.67895 2.67065 2.07147 2.67070 2.07146 2.07102 2.07103 1.89867 1.89858 1.93390 1.89024 1.92063 1.92103 2.03613 1.92854 1.90996 1.90979 1.92041 1.92048 1.87381 1.99011 1.87395 1.87376 1.92725 1.92700 1.86661 2.11770 2.11790 2.04722 2.08449 2.10728 2.09137 2.08444 2.10732 2.09138 2.15702 2.01921 2.10695 2.15706 2.01919 2.10693 3.14043 0.99951 -1.00230 -1.04221 3.10006 1.09824 1.03972 -1.10120 -3.10301 0.00308 -3.13513 -0.00299 3.13520 3.13990 -1.03177 1.02882 1.02265 3.13416 -1.08843 -1.02605 1.08546 -3.13713 -1.55596 1.55617 0.55508 -2.61597 2.61634 -0.55472 3.11181 -0.03969 -0.00147 3.13021 -3.11173 0.03958 0.00155 -3.13033 -0.00089 3.13715 -3.13267 0.00538 0.00072 -3.13730 3.13269 -0.00533 -0.00013 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 0.00002 0.00003 0.00003 0.00005 0.00001 0.00004 0.00002 0.00001 0.00001 -0.00007 -0.00006 0.00017 0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 -0.00022 -0.00023 -0.00012 -0.00001 -0.00002 0.00002 0.00000 0.00012 0.00001 0.00002 0.00000 -0.00005 -0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00019 -0.00017 0.00044 -0.00014 0.00003 0.00001 0.00005 0.00011 0.00036 -0.00025 -0.00001 0.00002 -0.00024 -0.00002 0.00009 0.00012 -0.00002 -0.00017 0.00001 -0.00003 -0.00005 0.00008 -0.00005 0.00000 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00004 0.00006 -0.00003 -0.00004 0.00007 0.00005 0.00002 -0.00009 0.00012 0.00009 -0.00002 -0.00002 -0.00005 -0.00016 0.00005 -0.00004 -0.00002 0.00008 0.00022 0.00031 0.00021 -0.00007 0.00002 -0.00008 0.00016 0.00024 0.00014 -0.00038 -0.00026 0.00014 0.00025 -0.00015 -0.00004 0.00037 0.00038 0.00026 0.00027 -0.00034 -0.00042 -0.00024 -0.00032 -0.00018 -0.00009 -0.00018 -0.00010 0.00012 0.00002 0.00020 0.00010 -0.00030 0.00011 0.00009 -0.00011 0.00002 0.00003 -0.00001 0.00005 -0.00007 0.00012 -0.00001 0.00006 0.00006 0.00006 0.00006 0.00003 0.00005 0.00004 0.00001 0.00000 -0.00021 -0.00020 0.00070 0.00000 -0.00009 -0.00020 0.00006 0.00003 -0.00032 0.00028 -0.00012 0.00004 0.00008 -0.00017 0.00023 0.00012 -0.00028 0.00010 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00001 -0.00009 0.00021 0.00000 0.00003 0.00033 0.00012 -0.00016 0.00015 -0.00006 -0.00035 -0.00005 0.00032 -0.00001 0.00043 0.00040 0.00032 0.00076 0.00073 0.00066 0.00068 0.00065 0.00058 0.00003 0.00018 -0.00043 -0.00027 -0.00037 -0.00022 -0.00006 0.00012 -0.00020 -0.00003 0.00003 0.00004 0.00018 0.00019 0.00030 -0.00001 0.00013 -0.00019 -0.00024 0.00010 -0.00025 0.00009 -0.00066 -0.00010 -0.00014 -0.00024 0.00001 0.00001 0.00002 0.00006 0.00005 0.00012 0.00001 0.00006 0.00001 0.00002 0.00008 0.00002 0.00007 0.00002 0.00002 0.00002 -0.00041 -0.00038 0.00114 -0.00014 -0.00006 -0.00019 0.00011 0.00014 0.00004 0.00004 -0.00013 0.00006 -0.00016 -0.00020 0.00032 0.00024 -0.00030 -0.00007 0.00004 -0.00005 -0.00002 0.00007 -0.00003 -0.00002 0.00006 -0.00003 -0.00002 0.00005 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00004 0.00023 -0.00009 0.00015 0.00042 0.00010 -0.00018 0.00009 -0.00023 -0.00030 -0.00008 0.00030 0.00007 0.00065 0.00071 0.00053 0.00069 0.00075 0.00057 0.00084 0.00089 0.00072 -0.00035 -0.00008 -0.00029 -0.00002 -0.00052 -0.00026 0.00031 0.00050 0.00006 0.00024 -0.00032 -0.00038 -0.00006 -0.00013 0.00013 -0.00010 -0.00005 -0.00028 -0.00012 0.00012 -0.00006 0.00019 4.10749 4.11727 4.11726 3.57149 2.58295 2.58294 2.94401 2.87522 2.09028 2.09026 2.09116 2.09119 2.67898 2.67897 2.67073 2.07148 2.67078 2.07148 2.07104 2.07105 1.89826 1.89821 1.93504 1.89011 1.92056 1.92084 2.03624 1.92868 1.91000 1.90983 1.92028 1.92054 1.87365 1.98991 1.87427 1.87400 1.92696 1.92693 1.86665 2.11766 2.11788 2.04729 2.08446 2.10726 2.09142 2.08441 2.10730 2.09143 2.15696 2.01920 2.10702 2.15699 2.01919 2.10700 3.14039 0.99975 -1.00239 -1.04206 3.10048 1.09834 1.03954 -1.10110 -3.10324 0.00277 -3.13522 -0.00269 3.13526 3.14055 -1.03107 1.02936 1.02334 3.13491 -1.08785 -1.02521 1.08635 -3.13641 -1.55631 1.55609 0.55480 -2.61599 2.61582 -0.55497 3.11213 -0.03920 -0.00141 3.13045 -3.11204 0.03920 0.00149 -3.13046 -0.00077 3.13705 -3.13272 0.00510 0.00059 -3.13718 3.13263 -0.00515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000027 0.004158 0.000861 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.171785e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 12 4 4 4 7 11 12 7 8 13 14 15 16 9 10 11 17 12 18 19 20 2.1739 2.1788 2.1788 1.8901 1.3668 1.3668 1.5579 1.5215 1.1061 1.1061 1.1066 1.1066 1.4176 1.4176 1.4132 1.0962 1.4133 1.0962 1.0959 1.0959 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A31 A32 A33 A34 1 1 1 2 2 3 11 7 7 7 8 8 13 4 4 4 6 6 15 6 6 9 8 8 11 8 8 12 5 5 9 5 5 10 4 4 4 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 2 3 7 3 7 7 12 8 13 14 13 14 14 6 15 16 15 16 16 9 10 10 11 17 17 12 18 18 9 19 19 10 20 20 108.7856 108.7809 110.8042 108.3029 110.0437 110.0671 116.6617 110.4973 109.4325 109.4231 110.0315 110.0355 107.3614 114.0248 107.3694 107.3585 110.4234 110.4088 106.9489 121.3356 121.3469 117.2972 119.4326 120.7384 119.8265 119.4297 120.7407 119.8273 123.5882 115.6923 120.7192 123.5903 115.6912 120.7183 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D37 D38 D39 D40 D41 D42 D43 1 1 1 2 2 2 3 3 3 12 12 11 11 8 8 8 13 13 13 14 14 14 7 7 13 13 14 14 6 6 10 10 6 6 9 9 8 8 17 17 8 8 18 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 7 7 7 7 7 11 11 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 15 16 6 15 16 6 15 16 9 19 10 20 4 15 16 4 15 16 4 15 16 9 10 9 10 9 10 11 17 11 17 12 18 12 18 5 19 5 19 5 20 5 179.9333 57.2678 -57.4278 -59.7143 177.6202 62.9246 59.5716 -63.094 -177.7896 0.1762 -179.6299 -0.1711 179.6335 179.903 -59.1163 58.9473 58.5933 179.5741 -62.3623 -58.7884 62.1923 -179.7441 -89.1501 89.1621 31.8039 -149.8839 149.905 -31.7828 178.2937 -2.2743 -0.0842 179.3478 -178.2888 2.2679 0.0889 -179.3544 -0.0512 179.7456 -179.4885 0.3083 0.0411 -179.7541 179.4896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 232.52609999999993 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.275481 0.000000 3.275459 3.275476 0.000000 2.023889 2.023865 2.023932 0.000000 8.117133 7.685307 7.750391 6.909814 0.000000 4.624844 3.678120 3.677937 2.895749 4.286323 0.000000 3.208382 3.208491 3.208381 1.870803 5.073129 1.540027 0.000000 5.718954 5.020259 5.054784 4.232299 2.795167 1.491157 2.516737 0.000000 6.389894 5.426658 6.150827 5.018561 2.417416 2.497724 3.340639 1.390516 0.000000 6.412357 6.150836 5.520227 5.050031 2.417562 2.497665 3.341083 1.390348 2.405085 0.000000 7.557995 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1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97419 1.01152 1.07253 0.96347 1.79733 1.80052 1.79149 0.22737 0.22700 0.22768 0.85791 0.89976 0.78571 0.89400 0.92637 0.77704 0.74382 1.22404 0.97414 1.01157 1.07251 0.95948 1.80002 1.79210 1.79729 0.22726 0.22760 0.22730 0.89077 0.79377 0.85828 0.94225 0.78565 0.87749 0.74382 1.22404 0.97414 1.01159 1.07244 0.95949 1.79984 1.79256 1.79701 0.22726 0.22758 0.22732 0.88863 0.79941 0.85476 0.93932 0.79368 0.87263 0.74964 1.22043 0.89609 1.08308 0.91854 0.27042 1.97986 1.97374 1.97399 0.00575 0.00762 0.00746 0.52479 0.46390 0.46823 0.29264 0.20884 0.19518 1.15977 0.83033 0.89505 0.72743 1.15197 0.93376 0.84175 0.28235 -0.12130 0.28210 1.17420 0.81416 0.72049 0.68795 0.86511 0.95302 0.88289 0.05300 0.21187 0.12425 1.17420 0.81429 0.70527 0.76914 0.88535 0.93762 0.89568 0.14948 0.33115 0.17345 1.17438 0.81390 0.76344 0.33711 0.90853 0.93788 0.75566 -0.17112 -0.21207 0.17507 1.17432 0.81399 0.75251 0.52612 0.92544 0.94213 0.78550 0.05492 0.15144 0.22957 1.17432 0.81400 0.75260 0.52551 0.92494 0.94276 0.78531 0.05004 0.15739 0.22845 1.17439 0.81413 0.76991 0.47604 0.92214 0.92319 0.75894 0.16898 0.12856 0.21258 1.17439 0.81413 0.76991 0.47606 0.92430 0.92054 0.75938 0.17037 0.12713 0.21285 0.51456 0.25051 0.51456 0.24822 0.50706 0.19959 0.50706 0.19787 0.51794 0.23404 0.51798 0.23449 0.52170 0.23106 0.52170 0.23114 -0.1454 0.0925 -0.2725 0.3224 -126.9933 -94.3386 -102.7700 -0.1304 1.9967 0.1089 -18.9593 13.6953 5.2640 -0.1304 1.9967 0.1089 -279.0548 1.3590 -5.6817 -129.2515 1.2660 -11.4909 -103.5754 0.3248 2.8266 -0.1332 -6220.2133 -735.2832 -573.0709 -4.4871 -1.4027 3.6438 0.5762 -32.9747 0.1607 -1034.5798 -1089.8279 -224.0860 2.0326 -5.8053 0.4453 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.52609999999993 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.538913 0.000000 3.538818 3.532173 0.000000 2.173938 2.178820 2.178832 0.000000 8.278677 7.846523 7.849972 6.983524 0.000000 4.775422 3.738560 3.737514 2.897767 4.388789 0.000000 3.349203 3.338042 3.338523 1.890076 5.124482 1.557894 0.000000 5.872361 5.113214 5.114442 4.255866 2.867648 1.521471 2.530195 0.000000 6.568385 5.555158 6.279765 5.088007 2.450059 2.562811 3.377417 1.417648 0.000000 6.568821 6.280512 5.560176 5.089659 2.450099 2.562946 3.377669 1.417641 2.421315 0.000000 7.735331 6.956411 7.526844 6.395758 1.366837 3.851093 4.594070 2.444588 1.413246 2.762407 0.000000 7.735648 7.526018 6.961810 6.397005 1.366826 3.851182 4.594219 2.444571 2.762354 1.413275 2.326604 0.000000 5.059523 3.197007 4.061636 3.075177 4.887597 1.106104 2.190228 2.165930 2.713716 3.417683 4.101179 4.579003 0.000000 5.059472 4.066696 3.197282 3.076716 4.887748 1.106052 2.190068 2.165942 3.417658 2.713890 4.579056 4.101401 1.782398 0.000000 3.446680 4.292897 3.486658 2.458801 5.041656 2.203344 1.106587 2.779175 3.785293 3.165498 4.783030 4.328675 3.110043 2.549291 0.000000 3.447966 3.484271 4.293222 2.458640 5.039192 2.203151 1.106579 2.777601 3.163753 3.783356 4.326513 4.780627 2.550350 3.109778 1.778481 0.000000 6.433117 5.036184 6.385459 4.968968 3.425706 2.792473 3.484915 2.190860 1.096174 3.428573 2.177130 3.857529 2.540594 3.771410 4.145851 3.070248 0.000000 6.433891 6.388854 5.043589 4.972018 3.425736 2.792737 3.485347 2.190875 3.428585 1.096170 3.857577 2.177161 3.771573 2.540891 3.071306 4.144231 4.358607 0.000000 8.431203 7.524827 8.450601 7.171494 2.090018 4.745418 5.422947 3.444701 2.186486 3.857911 1.095937 3.302794 4.829228 5.546138 5.690549 4.993776 2.518316 4.952549 0.000000 8.431711 8.450842 7.532044 7.173488 2.089998 4.745558 5.423170 3.444690 3.857862 2.186506 3.302792 1.095942 5.546133 4.829522 4.995798 5.688079 4.952505 2.518342 4.172329 0.000000 0.9341142 0.2243504 0.2172479 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= 162 162 163 163 163 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5460 NPrTT= 25472 LenC2= 4639 LenP2D= 14414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.73D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1994.98187681502 -1995.04312912397 -0.061252308950 -1995.16454143241 -0.121412308435 -1995.16982868443 -0.005287252021 -1995.19159794710 -0.021769262677 -1995.19287203141 -0.001274084301 -1995.19302968804 -0.000157656631 -1995.19303777941 -0.000008091378 -1995.19300760862 0.000030170793 -1995.19300783361 -0.000000224986 -1995.19300782219 0.000000011419 -1995.19300792188 -0.000000099689 -1995.19300792542 -0.000000003543 -1995.19300792571 -0.000000000285 -1995.19300792576 -0.000000000055 -1995.19300792576 0.000000000002 -1995.19300793 16 1.989876198503e+03 -6.835820141990e+03 1.795059300652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.72200763e-02 3.64085623e-02 -1.07197017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 14 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028717109 0.000099097 0.050577993 0.011728376 -0.049380063 -0.030836228 0.013620789 0.048048488 -0.032165267 -0.048740082 0.001468383 0.010927761 -0.011715292 -0.000178639 0.002872823 0.012030353 -0.000040658 -0.011674900 -0.002056827 -0.000167107 0.001379379 0.020247618 0.000581909 -0.006028202 0.002579128 -0.008195827 0.000447233 0.002159781 0.008304604 0.000597410 -0.016724834 -0.011718611 0.004932484 -0.016919505 0.011283975 0.005201741 0.002888075 -0.005908278 -0.001409488 0.002686139 0.005841758 -0.001305801 0.000316392 0.005314709 0.004079850 -0.000036819 -0.005314122 0.004032458 0.003714710 -0.005803277 -0.001745774 0.003550395 0.005894132 -0.001619866 -0.003932976 -0.007066049 0.000798706 -0.004112534 0.006935576 0.000937687 0.050577993 0.015945325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1995.22135512252 -1995.22137606337 -0.000020940845 -1995.22137578649 0.000000276875 -1995.22137623505 -0.000000448555 -1995.22137624468 -0.000000009631 -1995.22137625256 -0.000000007885 -1995.22137625269 -0.000000000130 -1995.22137625270 -0.000000000010 -1995.22137625271 -0.000000000004 -1995.22137625 9 1.988683324769e+03 -6.762380162559e+03 1.759109743639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727869 -100.727573 -100.727565 -65.590665 -14.010699 -9.952719 -9.949942 -9.949934 -9.948176 -9.944302 -9.931836 -9.931816 -9.207056 -9.206783 -9.206764 -7.030687 -7.030325 -7.030317 -7.020086 -7.019912 -7.019816 -7.019809 -7.019715 -7.019707 -5.207694 -3.619769 -3.619702 -3.615254 -0.876690 -0.803151 -0.777312 -0.770575 -0.770353 -0.715971 -0.706724 -0.623842 -0.587435 -0.558560 -0.503468 -0.474429 -0.467258 -0.437139 -0.431682 -0.406426 -0.400940 -0.398254 -0.385798 -0.376704 -0.359928 -0.354414 -0.346988 -0.328894 -0.316301 -0.315688 -0.303707 -0.302401 -0.302217 -0.293962 -0.265421 -0.255093 -0.213497 -0.111363 -0.075731 -0.065648 -0.043846 -0.040917 0.023758 0.060302 0.071139 0.083663 0.093138 0.107520 0.124601 0.134142 0.135889 0.145163 0.152694 0.155214 0.184644 0.197348 0.209746 0.242386 0.253752 0.265290 0.269368 0.270972 0.289129 0.295917 0.304801 0.314318 0.317228 0.324694 0.331813 0.347149 0.358748 0.379337 0.387022 0.399988 0.406790 0.419727 0.432554 0.470705 0.473012 0.495113 0.518356 0.566600 0.578275 0.578422 0.590382 0.606557 0.619339 0.659288 0.659416 0.672026 0.672125 0.680242 0.686085 0.704343 0.721045 0.725031 0.740921 0.807284 0.818954 0.834123 0.853363 0.882208 0.922463 0.922743 0.982953 0.997639 1.019448 1.052759 1.102003 1.139074 1.141190 1.158388 1.239602 1.328527 1.361828 1.469305 4.671644 4.680911 4.771646 5.329765 5.837072 5.849971 5.872843 5.878217 5.878789 5.884516 5.891963 5.913462 5.918987 8.602012 8.620636 8.711656 22.325810 22.490406 22.511265 22.565937 22.627517 22.644791 22.703446 31.495429 142.658090 217.468461 217.485809 217.596789 137.016909 137.016920 137.016922 92.155584 22.046739 15.955705 15.955375 15.955979 15.956229 15.957137 15.953312 15.954979 21.397562 21.397566 21.397493 20.480697 20.480790 20.480797 20.496233 20.496425 20.496191 20.496189 20.496279 20.496284 13.063808 12.101670 12.102323 12.105091 1.821529 2.676449 1.663115 3.164336 3.190349 1.619859 1.657790 1.553043 1.549546 1.470769 2.079010 1.202313 1.201717 1.333680 1.311183 1.374503 1.703875 1.224000 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 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 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22400 0.97453 1.01190 1.07818 0.96167 1.79722 1.80058 1.78942 0.22800 0.22759 0.22860 0.84873 0.89368 0.74868 0.92265 0.95466 0.79811 0.74385 1.22400 0.97446 1.01200 1.07761 0.95848 1.80013 1.79068 1.79647 0.22783 0.22849 0.22803 0.88535 0.76504 0.83942 0.96824 0.81521 0.90131 0.74385 1.22400 0.97446 1.01200 1.07761 0.95848 1.80015 1.79061 1.79652 0.22783 0.22849 0.22803 0.88556 0.76416 0.84008 0.96851 0.81420 0.90206 0.74973 1.22031 0.89836 1.08253 0.90044 0.39465 1.97722 1.96999 1.97033 0.00794 0.01057 0.01034 0.47710 0.39683 0.40280 0.25704 0.22668 0.21886 1.15982 0.83030 0.89622 0.74387 1.14205 0.92535 0.83965 0.28695 -0.10981 0.28572 1.17426 0.81419 0.71972 0.70307 0.85004 0.95300 0.87154 0.06441 0.21234 0.11598 1.17426 0.81428 0.70790 0.78629 0.85899 0.93826 0.89309 0.15062 0.34507 0.17108 1.17445 0.81397 0.76109 0.37813 0.89062 0.92359 0.75052 -0.15976 -0.21283 0.17810 1.17438 0.81404 0.75209 0.55345 0.91059 0.93166 0.77647 0.04988 0.15000 0.23452 1.17438 0.81404 0.75209 0.55344 0.91042 0.93191 0.77638 0.04853 0.15182 0.23407 1.17444 0.81418 0.76972 0.49339 0.90676 0.91358 0.75632 0.16492 0.11710 0.21618 1.17444 0.81418 0.76972 0.49337 0.90734 0.91277 0.75653 0.16526 0.11668 0.21629 0.50999 0.25180 0.51001 0.25168 0.50229 0.19686 0.50229 0.19677 0.51321 0.24857 0.51321 0.24858 0.51576 0.24127 0.51575 0.24128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Si N C C C C C C C H H H H H H H H -0.232038 -0.236602 -0.236604 0.828268 -0.000143 -0.478532 -0.839831 0.502107 -0.347072 -0.347088 -0.326577 -0.326572 0.238207 0.238309 0.300853 0.300943 0.238224 0.238206 0.242975 0.242969 0.00000 -3.22801698e-01 1.65713040e-03 -6.75432751e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8205 0.0042 -0.1717 0.8383 -129.8356 -95.1178 -103.9758 -0.1110 2.2110 0.0431 -20.1925 14.5253 5.6673 -0.1110 2.2110 0.0431 -301.8597 -3.6470 -6.4770 -135.8427 -1.1614 -12.1504 -107.6436 -1.1872 2.9875 -0.1325 -6462.8432 -809.0153 -648.0034 -11.4906 -7.5054 -9.8699 -0.1691 -39.4597 -0.5041 -1081.3813 -1145.8922 -248.5630 0.2541 -7.5167 -3.2769 0 -1995.2213763 4.395E-9 3.309E-5 -15.0126527,10.7991864,4.2134663,-0.0825211,1.6438357,0.0320316 C01 [X(C7H8Cl3N1Si1)] -0.3228017 0.0016571 -0.0675433 @ -0.000019871 -0.000000761 -0.000141268 0.000004051 0.000001364 0.000011400 -0.000004164 -0.000005760 0.000015366 -0.000002278 -0.000000666 0.000163867 -0.000000502 -0.000002398 -0.000018447 0.000015227 0.000006068 0.000022384 0.000072629 -0.000001890 -0.000042878 0.000007972 -0.000002929 -0.000002897 0.000013945 -0.000005853 -0.000021946 0.000011007 0.000003227 -0.000008809 -0.000035551 -0.000015287 0.000027781 -0.000032603 0.000017332 0.000026890 -0.000002267 -0.000013340 -0.000001113 0.000007753 0.000027345 -0.000030586 -0.000030532 0.000009348 -0.000007803 -0.000014365 -0.000017299 0.000011596 0.000013051 -0.000010060 0.000002658 0.000012161 0.000012082 -0.000002035 -0.000008030 -0.000007311 -0.000002045 -0.000007632 0.000006789 -0.000002117 232.52609999999993 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000086937 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H8Cl3NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.52609999999993 0 1 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11903.inp" -scrdir="/scratch/" chk=000086937-Freq.chk nprocshared=8 mem=31GB #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 000086937 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 28 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 1 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 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| 0.000167 0.000035 0.009587 0.003045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.229306e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.3657393417 168 368 168 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.52609999999993 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.538913 0.000000 3.538818 3.532172 0.000000 2.173937 2.178820 2.178832 0.000000 8.278677 7.846523 7.849972 6.983525 0.000000 4.775421 3.738559 3.737514 2.897767 4.388790 0.000000 3.349203 3.338041 3.338523 1.890076 5.124482 1.557893 0.000000 5.872361 5.113213 5.114442 4.255865 2.867649 1.521471 2.530195 0.000000 6.568385 5.555157 6.279764 5.088007 2.450059 2.562811 3.377418 1.417648 0.000000 6.568821 6.280512 5.560176 5.089659 2.450100 2.562947 3.377670 1.417641 2.421314 0.000000 7.735331 6.956411 7.526844 6.395758 1.366837 3.851094 4.594070 2.444589 1.413246 2.762407 0.000000 7.735649 7.526018 6.961810 6.397005 1.366826 3.851182 4.594220 2.444572 2.762354 1.413275 2.326604 0.000000 5.059523 3.197007 4.061636 3.075177 4.887598 1.106104 2.190227 2.165929 2.713715 3.417682 4.101179 4.579003 0.000000 5.059472 4.066695 3.197282 3.076716 4.887748 1.106052 2.190067 2.165942 3.417658 2.713890 4.579056 4.101401 1.782398 0.000000 3.446680 4.292897 3.486658 2.458801 5.041656 2.203344 1.106588 2.779175 3.785293 3.165499 4.783029 4.328675 3.110043 2.549291 0.000000 3.447966 3.484271 4.293222 2.458640 5.039193 2.203151 1.106579 2.777601 3.163753 3.783356 4.326513 4.780628 2.550350 3.109778 1.778482 0.000000 6.433117 5.036184 6.385459 4.968968 3.425706 2.792473 3.484915 2.190860 1.096174 3.428572 2.177130 3.857528 2.540594 3.771410 4.145851 3.070248 0.000000 6.433891 6.388854 5.043589 4.972018 3.425737 2.792737 3.485347 2.190875 3.428585 1.096170 3.857578 2.177162 3.771573 2.540891 3.071306 4.144232 4.358608 0.000000 8.431204 7.524827 8.450601 7.171494 2.090017 4.745418 5.422947 3.444702 2.186486 3.857910 1.095937 3.302793 4.829228 5.546138 5.690549 4.993776 2.518316 4.952549 0.000000 8.431711 8.450841 7.532044 7.173488 2.089998 4.745558 5.423170 3.444690 3.857862 2.186506 3.302791 1.095942 5.546133 4.829522 4.995798 5.688079 4.952505 2.518343 4.172329 0.000000 C7H8Cl3NSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.52609999999993 AuxInfo=1/0/N:9,10,6,11,12,7,8,1,2,3,5,4/E:(1,2)(4,5)(8,9,10)/CRV:1.3,2.3,4.3,5.3,7.3,11.2/rA:20ClClClSiN2CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;;;s4s6;s6;s8;s8;s5s9;s5s10;s6;s6;s7;s7;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.9341143 0.2243504 0.2172479 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= 5460 NPrTT= 25472 LenC2= 4639 LenP2D= 14414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.73D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1995.01791635416 -1994.63436310056 0.383553253602 -1994.93946996093 -0.305106860363 -1995.09663611438 -0.157166153453 -1995.20782139940 -0.111185285017 -1995.22024203562 -0.012420636227 -1995.22102926553 -0.000787229904 -1995.22119932521 -0.000170059678 -1995.22120658718 -0.000007261970 -1995.22137268987 -0.000166102696 -1995.22137246742 0.000000222449 -1995.22137294612 -0.000000478693 -1995.22137302384 -0.000000077723 -1995.22137307481 -0.000000050974 -1995.22137307562 -0.000000000810 -1995.22137307564 -0.000000000016 -1995.22137307564 -0.000000000004 -1995.22137308 17 1.988683370194e+03 -6.762380305688e+03 1.759109823077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289512. IVT= 105886 IEndB= 105886 NGot= 4160749568 MDV= 4059873377 LenX= 4059873377 LenY= 4059844712 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= 14196 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189854. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.04D-14 1.59D-09 XBig12= 2.41D+02 7.90D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.04D-14 1.59D-09 XBig12= 8.84D+01 1.97D+00. 60 vectors produced by pass 2 Test12= 1.04D-14 1.59D-09 XBig12= 5.91D-01 1.22D-01. 60 vectors produced by pass 3 Test12= 1.04D-14 1.59D-09 XBig12= 9.06D-04 6.15D-03. 50 vectors produced by pass 4 Test12= 1.04D-14 1.59D-09 XBig12= 2.70D-07 7.05D-05. 10 vectors produced by pass 5 Test12= 1.04D-14 1.59D-09 XBig12= 4.37D-11 1.01D-06. 1 vectors produced by pass 6 Test12= 1.04D-14 1.59D-09 XBig12= 7.52D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 5.01D-15 Solved reduced A of dimension 301 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.927 0.026 131.471 4.605 -0.015 97.260 249.735 0.075 272.165 15.990 -0.039 177.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.400S 2017-06-16T17:57:35.000+02:00 -100.72787 -100.72757 -100.72757 -65.59066 -14.01070 -9.95272 -9.94994 -9.94993 -9.94817 -9.94430 -9.93183 -9.93181 -9.20706 -9.20678 -9.20676 -7.03069 -7.03032 -7.03032 -7.02009 -7.01991 -7.01982 -7.01981 -7.01971 -7.01971 -5.20769 -3.61977 -3.61970 -3.61525 -0.87669 -0.80315 -0.77731 -0.77058 -0.77035 -0.71597 -0.70672 -0.62384 -0.58743 -0.55856 -0.50347 -0.47443 -0.46726 -0.43714 -0.43168 -0.40643 -0.40094 -0.39825 -0.38580 -0.37670 -0.35993 -0.35441 -0.34699 -0.32889 -0.31630 -0.31569 -0.30371 -0.30240 -0.30222 -0.29396 -0.26542 -0.25509 -0.21350 -0.11136 -0.07573 -0.06565 -0.04385 -0.04092 0.02376 0.06030 0.07114 0.08366 0.09314 0.10752 0.12460 0.13414 0.13589 0.14516 0.15270 0.15521 0.18464 0.19735 0.20975 0.24240 0.25376 0.26530 0.26937 0.27097 0.28913 0.29592 0.30480 0.31432 0.31723 0.32470 0.33181 0.34715 0.35875 0.37934 0.38703 0.39999 0.40679 0.41973 0.43255 0.47071 0.47302 0.49512 0.51836 0.56660 0.57827 0.57842 0.59038 0.60657 0.61934 0.65929 0.65942 0.67203 0.67213 0.68024 0.68608 0.70434 0.72104 0.72503 0.74092 0.80729 0.81896 0.83412 0.85336 0.88221 0.92246 0.92275 0.98296 0.99765 1.01945 1.05276 1.10202 1.13908 1.14119 1.15839 1.23961 1.32853 1.36183 1.46931 4.67164 4.68091 4.77164 5.32977 5.83707 5.84997 5.87284 5.87822 5.87879 5.88452 5.89196 5.91346 5.91899 8.60201 8.62064 8.71166 22.32581 22.49041 22.51127 22.56594 22.62752 22.64479 22.70345 31.49543 142.65809 217.46846 217.48581 217.59679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Si N C C C C C C C H H H H H H H H -0.232045 -0.236601 -0.236605 0.828277 -0.000149 -0.478510 -0.839835 0.502147 -0.347088 -0.347105 -0.326579 -0.326573 0.238198 0.238300 0.300851 0.300940 0.238224 0.238207 0.242977 0.242969 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Si N C C C C C C C -0.232045 -0.236601 -0.236605 0.828277 -0.000149 -0.002012 -0.238044 0.502147 -0.108864 -0.108898 -0.083603 -0.083603 0.00000 3.23672983e-01 -2.26723086e-03 -6.31667405e-02 1.59927268e+02 2.59704879e-02 1.31470890e+02 4.60501401e+00 -1.45388648e-02 9.72595810e+01 -4.0385 0.0011 0.0020 0.0029 8.6794 13.9034 24.1129 34.5762 52.4129 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 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|A|A|A|A|A|A 23.5045 34.3677 52.2984 62.0668 95.7723 133.3014 135.7166 170.3906 200.8622 250.2653 282.6412 335.3658 366.3388 388.7434 499.7736 501.1735 531.4793 575.1214 662.5239 733.5629 763.2191 767.3110 801.9212 851.6703 887.2466 950.7191 960.7112 965.9874 977.4176 1004.4494 1061.9208 1079.3315 1139.3839 1218.0700 1228.1976 1252.2919 1277.5240 1313.3860 1339.5957 1340.7055 1404.5351 1413.0123 1465.6209 1486.3666 1560.1305 1586.7969 2999.6185 3008.6704 3055.3064 3077.2089 3126.3777 3126.8067 3146.6421 3153.3663 4.7692 5.5225 11.5670 4.0377 9.7752 14.6117 8.2984 14.3411 3.2919 15.2304 5.1917 2.5182 2.4828 12.6983 13.8369 5.9267 7.1246 5.8597 6.9256 4.6189 3.4135 1.2296 2.2135 2.1935 1.2474 1.5829 6.2839 1.4304 1.4934 4.5688 2.2112 1.5471 1.1059 1.4189 2.3444 1.2439 1.4000 4.0440 1.3382 1.2350 2.0021 1.0736 2.0101 1.0925 6.6522 5.6985 1.0595 1.0582 1.1024 1.1030 1.0865 1.0889 1.0962 1.0996 0.0016 0.0038 0.0186 0.0092 0.0528 0.1530 0.0901 0.2453 0.0783 0.5620 0.2444 0.1669 0.1963 1.1306 2.0363 0.8771 1.1857 1.1419 1.7911 1.4644 1.1715 0.4265 0.8387 0.9374 0.5785 0.8430 3.4171 0.7864 0.8406 2.7159 1.4691 1.0619 0.8459 1.2404 2.0837 1.1493 1.3462 4.1100 1.4149 1.3079 2.3270 1.2629 2.5440 1.4221 9.5397 8.4538 5.6169 5.6436 6.0630 6.1539 6.2569 6.2726 6.3946 6.4423 0.8592 1.7854 2.5969 0.0013 0.4762 4.9873 1.4572 8.1716 1.6152 5.6669 1.4499 0.1003 0.0025 48.6263 96.4868 81.5084 39.3770 42.5692 0.6809 33.4795 29.7746 32.7212 44.5081 11.3680 0.1747 17.5795 1.4180 0.9960 0.0136 6.4387 3.8447 0.7452 11.0676 1.1839 3.1369 24.9253 0.0404 0.2896 2.7104 0.9662 19.0864 7.8975 7.7116 10.4892 13.4275 59.5095 5.7594 10.0627 3.6288 3.9466 2.1922 11.2089 48.8173 0.7078 17 17 17 14 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.06 0.00 -0.06 -0.06 -0.08 0.06 -0.06 0.08 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.07 0.00 0.01 0.02 0.22 -0.01 0.02 -0.22 0.01 -0.06 0.21 -0.01 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