Gaussian 09 GINC-KIMIK2075 CBGUSER 000105842 EM64L-G09RevD.01 4-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 161.041 0 1 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22611.inp" -scrdir="/scratch/" chk=000105842.chk nprocshared=4 mem=3GB #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 000105842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 28 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 1 1 1 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 (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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 3 4 5 7 8 6 9 10 11 12 13 14 15 16 17 18 19 2.0523 2.0523 1.7345 1.8463 1.4737 1.4738 1.5232 1.0964 1.0967 1.0952 1.0954 1.0956 1.0965 1.0965 1.0964 1.0958 1.0967 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 7 3 3 3 6 6 9 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 4 5 4 5 5 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 104.0439 111.4753 109.1812 111.4744 109.1766 111.2258 120.975 120.9777 107.6884 115.6058 109.4115 109.1361 108.2559 108.0787 105.9125 109.9894 111.716 111.6092 107.6506 107.6799 108.0249 111.2572 111.3654 111.4956 105.855 108.4929 108.1473 111.7099 111.2953 111.4153 105.5349 108.3205 108.3183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 3 3 3 7 7 7 3 3 3 9 9 9 10 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 8 7 8 7 8 6 9 10 6 9 10 6 9 10 14 15 16 14 15 16 17 18 19 17 18 19 11 12 13 11 12 13 11 12 13 177.8891 37.2026 62.1045 -78.5819 -59.9999 159.3136 63.4299 -174.0775 -58.612 176.5715 -60.9358 54.5297 -60.0015 62.4912 177.9567 162.8609 45.0232 -75.8745 -51.8999 -169.7376 69.3646 -48.6182 -166.302 72.6857 166.1438 48.4599 -72.5523 179.8896 -60.6269 60.438 56.7853 176.2688 -62.6663 -57.5059 61.9777 -176.9575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 15423 LenC2= 3211 LenP2D= 10126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 5.02D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00255 0.00350 0.00475 0.00841 0.01133 0.03828 0.05096 0.05476 0.05640 0.06574 0.07109 0.07151 0.07335 0.07403 0.08376 0.08809 0.12568 0.14955 0.15350 0.15863 0.15985 0.16002 0.16006 0.16019 0.16070 0.16143 0.16296 0.16699 0.19244 0.21619 0.22773 0.23392 0.24091 0.25214 0.28329 0.30698 0.31886 0.34032 0.34060 0.34065 0.34078 0.34089 0.34109 0.34151 0.34185 0.34200 0.34222 0.35017 0.35438 0.36666 RFO step: Lambda=-5.77859473D-08. 1 2 3 0.00196591 0.00000255 0.00000000 0.00000180 0.00000042 0.00000042 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 A31 A32 A33 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 4.16231 4.21342 3.29773 3.57879 2.79335 2.79151 2.92725 2.09203 2.09027 2.08792 2.08711 2.08786 2.09419 2.08570 2.09758 2.08364 2.09362 2.09666 1.82154 1.87230 1.91212 1.97591 1.87154 2.00161 2.12075 2.14938 1.98352 1.98329 1.89594 1.86050 1.94157 1.92643 1.84959 1.92415 1.94060 1.95389 1.88210 1.88267 1.87777 1.91584 1.94251 1.94877 1.88146 1.88720 1.88590 1.92968 1.91559 1.94802 1.88307 1.89432 1.89157 -2.69895 0.71795 1.58430 -1.28198 -0.57105 2.84585 1.09772 -3.01435 -1.02818 3.06465 -1.04742 0.93875 -1.00836 1.16275 -3.13427 2.37833 0.29687 -1.81223 -1.01436 -3.09581 1.07827 -0.30888 -2.38417 1.80157 3.08850 1.01320 -1.08424 -3.11849 -1.03204 1.06886 1.01842 3.10487 -1.07741 -1.02966 1.05679 -3.12549 -0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00005 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00052 -0.00005 0.00015 0.00022 -0.00018 0.00001 -0.00002 0.00006 -0.00004 -0.00002 0.00000 0.00000 0.00005 -0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00049 0.00011 -0.00047 -0.00009 0.00025 0.00018 0.00008 0.00012 -0.00033 0.00019 0.00000 0.00020 -0.00021 0.00011 0.00006 -0.00008 -0.00005 -0.00001 -0.00003 0.00006 0.00007 0.00002 -0.00003 -0.00007 -0.00006 0.00010 0.00016 -0.00003 -0.00006 -0.00008 -0.00010 0.00199 -0.00032 0.00190 -0.00041 0.00253 0.00022 -0.00259 -0.00275 -0.00305 -0.00255 -0.00271 -0.00301 -0.00285 -0.00301 -0.00331 -0.00148 -0.00153 -0.00151 0.00063 0.00059 0.00060 0.00273 0.00264 0.00267 0.00056 0.00047 0.00050 0.00011 0.00016 0.00011 0.00045 0.00050 0.00045 0.00058 0.00062 0.00058 0.00014 -0.00008 -0.00004 -0.00005 0.00010 -0.00015 -0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00005 0.00000 0.00002 0.00003 0.00001 0.00008 -0.00012 0.00011 -0.00003 0.00008 -0.00010 0.00012 -0.00005 -0.00011 -0.00009 -0.00008 0.00002 0.00005 -0.00003 0.00015 -0.00002 -0.00011 0.00008 0.00004 -0.00002 0.00003 0.00004 0.00005 -0.00006 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 -0.00009 0.00000 0.00003 0.00009 -0.00042 -0.00018 -0.00043 -0.00019 -0.00043 -0.00019 -0.00086 -0.00092 -0.00077 -0.00067 -0.00073 -0.00058 -0.00071 -0.00077 -0.00063 -0.00016 -0.00022 -0.00020 -0.00038 -0.00043 -0.00041 0.00006 0.00008 0.00006 0.00025 0.00027 0.00025 -0.00054 -0.00058 -0.00055 -0.00040 -0.00044 -0.00042 -0.00059 -0.00064 -0.00061 -0.00038 -0.00013 0.00012 0.00017 -0.00008 -0.00015 -0.00007 0.00005 -0.00004 0.00001 0.00000 0.00001 0.00005 -0.00003 0.00001 0.00001 0.00005 0.00000 0.00012 -0.00016 0.00060 0.00008 -0.00039 -0.00019 0.00036 0.00012 -0.00003 0.00003 -0.00040 0.00021 0.00005 0.00017 -0.00006 0.00008 -0.00005 0.00001 -0.00001 -0.00003 0.00001 0.00010 0.00012 -0.00004 -0.00004 -0.00009 -0.00007 0.00012 0.00011 -0.00012 -0.00006 -0.00005 -0.00001 0.00156 -0.00051 0.00147 -0.00060 0.00209 0.00003 -0.00345 -0.00367 -0.00382 -0.00322 -0.00344 -0.00359 -0.00356 -0.00378 -0.00394 -0.00165 -0.00174 -0.00171 0.00025 0.00016 0.00019 0.00279 0.00272 0.00273 0.00081 0.00074 0.00075 -0.00043 -0.00042 -0.00045 0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00004 4.16193 4.21329 3.29785 3.57896 2.79327 2.79136 2.92719 2.09208 2.09023 2.08793 2.08711 2.08787 2.09423 2.08566 2.09759 2.08365 2.09367 2.09666 1.82166 1.87215 1.91272 1.97599 1.87114 2.00142 2.12111 2.14950 1.98349 1.98332 1.89553 1.86071 1.94162 1.92660 1.84953 1.92423 1.94055 1.95389 1.88208 1.88263 1.87778 1.91594 1.94263 1.94873 1.88141 1.88712 1.88583 1.92980 1.91570 1.94790 1.88301 1.89427 1.89156 -2.69738 0.71745 1.58577 -1.28258 -0.56895 2.84588 1.09428 -3.01802 -1.03201 3.06144 -1.05086 0.93515 -1.01193 1.15896 -3.13821 2.37668 0.29513 -1.81395 -1.01410 -3.09565 1.07846 -0.30610 -2.38146 1.80430 3.08931 1.01394 -1.08349 -3.11892 -1.03246 1.06842 1.01847 3.10493 -1.07738 -1.02967 1.05678 -3.12552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000015 0.006402 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.956478e-07 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 3 3 4 5 7 8 6 9 10 11 12 13 14 15 16 17 18 19 2.2026 2.2296 1.7451 1.8938 1.4782 1.4772 1.549 1.1071 1.1061 1.1049 1.1044 1.1048 1.1082 1.1037 1.11 1.1026 1.1079 1.1095 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 4 3 3 7 3 3 3 6 6 9 5 5 5 11 11 12 4 4 4 14 14 15 4 4 4 17 17 18 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 2 4 5 4 5 5 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 104.3663 107.2749 109.5562 113.2114 107.2311 114.6841 121.5101 123.1501 113.6473 113.6343 108.6292 106.5987 111.2439 110.3765 105.9739 110.2455 111.188 111.9494 107.8361 107.8688 107.5883 109.7694 111.2975 111.6562 107.7995 108.1289 108.0542 110.5623 109.7551 111.6131 107.8919 108.5365 108.3787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 2 5 5 1 1 1 2 2 2 4 4 4 3 3 3 8 8 8 3 3 3 7 7 7 3 3 3 9 9 9 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 7 8 7 8 7 8 6 9 10 6 9 10 6 9 10 14 15 16 14 15 16 17 18 19 17 18 19 11 12 13 11 12 13 11 12 -154.6383 41.1358 90.7738 -73.4521 -32.7186 163.0554 62.895 -172.7096 -58.9105 175.5918 -60.0128 53.7862 -57.775 66.6204 -179.5805 136.2682 17.0094 -103.8333 -58.1183 -177.3771 61.7802 -17.6976 -136.6031 103.2223 176.9578 58.0523 -62.1223 -178.6764 -59.1315 61.2414 58.3513 177.8962 -61.7309 -58.9951 60.5498 -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 0 161.041 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22406 0.97394 1.01174 1.06752 0.96841 1.79961 1.79604 1.79384 0.22757 0.22754 0.22765 0.88257 0.84041 0.81324 0.94881 0.88922 0.83012 0.74381 1.22406 0.97395 1.01179 1.06372 0.96846 1.79970 1.79591 1.79408 0.22751 0.22760 0.22777 0.88444 0.83802 0.81448 0.94644 0.88126 0.84024 0.74960 1.22048 0.89646 1.08352 0.87026 0.24663 1.97924 1.97457 1.97191 0.00786 0.00863 0.00922 0.48923 0.45592 0.43557 0.25571 0.18780 0.14761 1.15925 0.83120 0.80574 0.79399 0.99816 1.03958 1.02617 0.25164 0.29461 0.28868 1.17414 0.81433 0.70389 0.74920 0.92449 0.91131 0.90532 0.22833 0.17168 0.18678 1.17421 0.81438 0.72423 0.67286 0.92250 0.89998 0.89896 0.20149 0.17420 0.16541 1.17426 0.81435 0.73392 0.68392 0.92841 0.87897 0.87990 0.19643 0.15309 0.15535 1.17426 0.81436 0.73362 0.67625 0.84177 0.94215 0.90571 0.12684 0.19953 0.17337 0.50964 0.23632 0.50802 0.22011 0.51487 0.25791 0.51277 0.25597 0.51295 0.25358 0.51514 0.25351 0.51731 0.25334 0.51576 0.25044 0.51427 0.23759 0.51558 0.26002 0.51628 0.25589 0.7303 3.1857 -0.2746 3.2798 -65.5960 -76.0020 -75.0184 0.0729 2.3756 -2.5613 6.6095 -3.7965 -2.8129 0.0729 2.3756 -2.5613 18.4396 82.8773 10.8860 8.7215 27.5966 3.0177 7.7660 31.2232 1.9581 -2.0176 -866.2015 -830.4175 -594.9192 -9.4313 32.6136 -9.5595 -13.4894 25.7443 -16.2468 -276.0314 -242.0817 -245.7902 -0.2428 12.9217 -5.6645 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.041 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.501402 0.000000 2.202598 2.229647 0.000000 3.190550 3.329216 1.745086 0.000000 3.351194 3.325583 1.893812 3.064665 0.000000 3.770126 4.760018 2.887588 3.556566 1.549034 0.000000 4.567473 4.170448 2.815444 1.478177 3.441897 3.769718 0.000000 3.509914 4.007638 2.836681 1.477202 4.443302 4.850309 2.473623 0.000000 4.316997 3.443618 2.480231 3.339535 1.107053 2.206308 3.299832 4.795478 0.000000 3.441595 3.351101 2.450889 3.954061 1.106123 2.194584 4.485711 5.232676 1.767217 0.000000 4.738830 5.514663 3.862642 4.583963 2.191977 1.104877 4.607545 5.921210 2.541125 2.531521 0.000000 3.256822 5.061831 3.093130 3.847196 2.203634 1.104449 4.369481 4.927583 3.125416 2.555422 1.785524 0.000000 4.175955 5.141627 3.123233 3.203813 2.213512 1.104849 3.124211 4.451364 2.587984 3.123993 1.786219 1.782683 0.000000 5.063540 5.203704 3.631662 2.126320 4.160412 4.101996 1.108196 2.721864 4.109269 5.245179 4.910732 4.606780 3.227700 0.000000 4.791490 4.216172 2.852242 2.142031 2.832541 3.142467 1.103702 3.431797 2.465387 3.898563 3.808686 3.958558 2.543710 1.787187 0.000000 5.289944 4.239095 3.442525 2.151300 4.203294 4.754438 1.109991 2.779770 3.874853 5.174578 5.538260 5.405249 4.168723 1.796016 1.791534 0.000000 2.853927 3.929109 2.876081 2.131202 4.639365 5.079064 3.424874 1.102614 5.181459 5.252174 6.179792 4.946662 4.866370 3.716393 4.259575 3.794197 0.000000 4.125095 5.072499 3.648165 2.125063 5.028142 5.121909 2.720748 1.107897 5.395358 5.902773 6.171220 5.144480 4.535555 2.497445 3.721860 3.126934 1.787117 0.000000 4.345283 4.063886 3.457534 2.149537 5.101523 5.699024 2.781303 1.109505 5.276985 5.868990 6.733496 5.891270 5.296237 3.131518 3.797848 2.627667 1.795714 1.798214 0.000000 0.9865119 0.9348298 0.8428279 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 15423 LenC2= 3186 LenP2D= 10002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.65D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1422.59065047449 -1422.62038547098 -0.029734996493 -1422.79458712574 -0.174201654759 -1422.81100973699 -0.016422611255 -1422.83122670573 -0.020216968735 -1422.83147425538 -0.000247549646 -1422.83152370727 -0.000049451890 -1422.83152430868 -0.000000601414 -1422.83170799183 -0.000183683152 -1422.83170840693 -0.000000415100 -1422.83170837833 0.000000028598 -1422.83170842784 -0.000000049504 -1422.83170842918 -0.000000001344 -1422.83170842927 -0.000000000087 -1422.83170842929 -0.000000000024 -1422.83170843 15 1.418817984884e+03 -4.716657366251e+03 1.202276754951e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.87303100e-01 1.25334092e+00 -1.08037519e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 14 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.008559878 -0.024481171 0.040802597 0.013112680 -0.034190595 -0.045025838 -0.004222751 0.047121257 0.003101630 0.019609157 0.008952972 0.010558921 -0.010406689 0.003327769 -0.008841638 -0.000088718 0.005178333 0.006953092 -0.013763760 0.004696221 -0.006394848 -0.003428466 -0.006947207 0.010806756 0.002654961 0.001339844 -0.007796291 -0.002654692 -0.006353043 -0.003665036 -0.005474894 0.003338673 -0.001343604 -0.001329944 -0.002223030 0.005755985 0.003997759 0.003777474 0.002698210 0.003145207 0.001862668 0.005530603 -0.005293766 0.001267244 -0.003985522 0.006785652 -0.002991725 -0.007198850 -0.003766487 -0.004591136 0.002809809 0.001583189 0.006598239 -0.001143544 0.008101440 -0.005682790 -0.003622433 0.047121257 0.013165790 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1422.85389887730 -1422.85392251564 -0.000023638344 -1422.85392236642 0.000000149215 -1422.85392261385 -0.000000247428 -1422.85392261818 -0.000000004333 -1422.85392262010 -0.000000001914 -1422.85392262011 -0.000000000013 -1422.85392262011 0.000000000005 -1422.85392262 8 1.418073171492e+03 -4.668794811635e+03 1.178878914817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 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 -100.690870 -100.679925 -65.539063 -14.016221 -9.939959 -9.929700 -9.917161 -9.905716 -9.170254 -9.159154 -6.993396 -6.983608 -6.983286 -6.981897 -6.972726 -6.972560 -5.156062 -3.568758 -3.567149 -3.563899 -0.837717 -0.749444 -0.725266 -0.703718 -0.658295 -0.594180 -0.574507 -0.482502 -0.430573 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21.397560 20.481150 20.495412 20.495952 20.481877 20.495419 20.495610 13.063142 12.100650 12.100966 12.101007 1.824840 2.836839 3.149856 1.478588 1.454982 1.613601 1.398394 1.582475 1.226335 1.221027 1.032489 1.155148 1.309500 1.028005 1.357796 1.330020 1.483238 1.874163 1.191909 1.523698 2.221479 2.238016 2.230397 2.368878 1.726512 2.931184 2.050356 1.515872 1.508389 1.335472 1.125072 1.219771 1.175277 1.029216 0.923469 1.163808 1.188162 1.224349 1.125590 1.208076 1.040322 1.480544 1.351352 1.153239 1.431759 1.477822 1.428110 1.389627 1.385655 1.656311 1.355713 1.943811 2.269869 2.430021 2.357026 2.383652 2.306467 2.264048 2.399669 2.864269 3.169129 2.673816 3.182144 3.088417 3.049605 3.171048 2.800210 3.101381 2.885342 2.829367 2.997295 3.261643 3.144404 3.143226 2.856470 2.757354 2.758902 2.529376 2.542984 2.588460 2.797242 2.731371 2.654480 2.573921 2.796668 3.703441 9.707458 10.179672 9.719492 21.574831 16.507312 16.520005 16.510602 16.503757 16.634970 16.510761 34.741427 34.783434 57.389605 57.407837 57.396710 57.379388 80.072409 369.753110 561.702654 561.791918 1.418073171492D+03 PT830.100S Fri Aug 4 07:15:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si N C C C C H H H H H H H H H H H -0.266102 -0.263249 1.009793 -0.489021 -0.769470 -0.648221 -0.598591 -0.587861 0.254035 0.271868 0.227220 0.231258 0.233469 0.231343 0.229358 0.233798 0.248139 0.224396 0.227837 0.00000 -9.92970 -9.91716 -9.90572 -9.17025 -9.15915 -6.99340 -6.98361 -6.98329 -6.98190 -6.97273 -6.97256 -5.15606 -3.56876 -3.56715 -3.56390 -0.83772 -0.74944 -0.72527 -0.70372 -0.65830 -0.59418 -0.57451 -0.48250 -0.43057 -0.42374 -0.41739 -0.40265 -0.38582 -0.36132 -0.35761 -0.34722 -0.34091 -0.33236 -0.32256 -0.30739 -0.27922 -0.27178 -0.26375 -0.25995 -0.20412 -0.05299 -0.00369 0.02525 0.04779 0.07920 0.08999 0.10013 0.11071 0.12024 0.13622 0.13912 0.14656 0.16631 0.17563 0.17705 0.18130 0.18836 0.19528 0.22602 0.24362 0.25594 0.26500 0.27554 0.29879 0.31628 0.31930 0.34985 0.35279 0.39136 0.40500 0.41405 0.45135 0.46444 0.50013 0.58298 0.61853 0.64530 0.69446 0.71121 0.73262 0.74664 0.76899 0.79346 0.80683 0.82761 0.88637 0.89318 0.91387 0.93772 0.99784 1.02154 1.05224 1.06639 1.08137 1.10324 1.11317 1.13796 1.15108 1.21694 1.27217 1.34464 4.77049 4.82184 4.96749 5.45324 5.89534 5.90559 5.92174 5.92438 5.93391 5.95720 8.66108 8.72773 22.50134 22.52754 22.56900 22.61776 31.46072 142.77747 217.52885 217.60989 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 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 -100.69087 -100.67993 -65.53906 -14.01622 -9.93996 -9.92970 -9.91716 -9.90572 -9.17025 -9.15915 -6.99340 -6.98361 -6.98329 -6.98190 -6.97273 -6.97256 -5.15606 -3.56876 -3.56715 -3.56390 -0.83772 -0.74944 -0.72527 -0.70372 -0.65830 -0.59418 -0.57451 -0.48250 -0.43057 -0.42374 -0.41739 -0.40265 -0.38582 -0.36132 -0.35761 -0.34722 -0.34091 -0.33236 -0.32256 -0.30739 -0.27922 -0.27178 -0.26375 -0.25995 -0.20412 -0.05299 -0.00369 0.02525 0.04779 0.07920 0.08999 0.10013 0.11071 0.12024 0.13622 0.13912 0.14656 0.16631 0.17563 0.17705 0.18130 0.18836 0.19528 0.22602 0.24362 0.25594 0.26500 0.27554 0.29879 0.31628 0.31930 0.34985 0.35279 0.39136 0.40500 0.41405 0.45135 0.46444 0.50013 0.58298 0.61853 0.64530 0.69446 0.71121 0.73262 0.74664 0.76899 0.79346 0.80683 0.82761 0.88637 0.89318 0.91387 0.93772 0.99784 1.02154 1.05224 1.06639 1.08137 1.10324 1.11317 1.13796 1.15108 1.21694 1.27217 1.34464 4.77049 4.82184 4.96749 5.45324 5.89534 5.90559 5.92174 5.92438 5.93391 5.95720 8.66108 8.72773 22.50134 22.52754 22.56900 22.61776 31.46072 142.77747 217.52885 217.60989 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00008 -0.00128 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00270 0.02907 -0.01866 -0.00558 0.00260 -0.00480 -0.00037 -0.00650 -0.00575 -0.00138 -0.00084 -0.00162 0.00228 -0.00009 0.00310 0.00252 0.00376 0.00233 0.00204 0.00072 -0.00031 0.00016 0.00016 -0.00035 -0.00043 -0.00754 -0.00546 -0.00137 0.00058 0.00045 0.00119 0.00024 0.00195 0.00001 -0.00062 0.00132 -0.00141 -0.00022 0.00185 0.00019 -0.00255 0.00180 -0.00243 -0.00140 0.00292 0.00132 0.00369 -0.00040 0.00034 0.00055 -0.00009 -0.00386 -0.00096 -0.00534 0.00106 -0.00389 0.00063 -0.00543 -0.00501 0.01567 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0.10701 0.06120 0.05903 0.19895 -0.03390 -0.18136 0.12424 0.02627 0.38769 0.40925 0.54879 -0.00190 -0.17993 0.72326 0.63476 0.30118 0.14577 0.23967 -0.33240 0.38674 0.23238 0.22308 0.01650 -0.00510 0.02789 0.02179 -0.00062 0.00383 0.00235 -0.00691 0.00337 0.00058 -0.00004 0.00164 0.02110 0.00612 0.01188 0.00039 0.01162 0.00384 0.00000 0.00042 0.00003 0.00002 0.00002 -0.00025 -0.00059 0.00452 -0.00022 -0.00015 0.00106 0.00043 -0.00016 0.00060 0.00039 0.00008 -0.00004 -0.00018 0.00059 0.00180 0.00175 0.00013 -0.00610 -0.00084 -0.00265 0.00113 0.00009 -0.01386 0.01343 0.01562 -0.02636 0.02639 -0.09693 0.00635 0.00506 -0.11887 -0.02381 -0.00633 0.05865 -0.05758 0.01793 -0.01196 0.02037 0.02910 -0.03994 0.00895 0.14251 0.00824 -0.11731 -0.02859 0.16240 -0.34897 -0.52687 -0.34547 0.22791 -0.80230 0.62242 -0.55022 0.08932 -0.49353 -0.44636 -0.12324 1.72391 0.43395 -0.51134 0.25701 0.05410 0.09717 -0.30975 -0.09923 0.03301 0.02290 0.02238 -0.19672 -0.01507 0.14504 0.07202 -0.24147 0.10059 -0.69598 -0.07905 -0.38166 -0.01463 -0.08991 -0.00359 -0.05870 0.19384 -0.14148 -0.58047 -0.20763 -0.14330 -0.38104 -0.13872 0.09786 -0.72246 -1.67846 -0.62276 0.01801 0.78978 -1.09291 -0.70348 -0.39969 -0.66088 -0.18596 0.92266 0.04962 0.01766 -0.00051 -0.13909 -0.05551 -0.00327 -0.04234 -0.00493 -0.06620 -0.01474 -0.03597 0.01033 -0.01479 -0.02698 -0.07442 -0.10539 -0.04991 -0.16615 -0.00784 0.01267 -0.00435 0.00566 -0.01495 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74383 1.22404 0.97412 1.01226 1.07055 0.96152 1.79962 1.79793 1.79025 0.22813 0.22812 0.22869 0.87599 0.85578 0.75726 0.97421 0.94508 0.82562 0.74383 1.22404 0.97415 1.01242 1.06802 0.96306 1.80012 1.79364 1.79392 0.22814 0.22865 0.22863 0.88207 0.79802 0.80200 0.98290 0.89026 0.88524 0.74964 1.22043 0.89751 1.08407 0.85188 0.33378 1.97726 1.97166 1.96985 0.00960 0.01085 0.01113 0.45395 0.40603 0.39319 0.22343 0.19819 0.20612 1.15923 0.83130 0.80176 0.77888 0.99628 0.98889 1.07680 0.26511 0.25274 0.36654 1.17422 0.81437 0.70395 0.77176 0.90470 0.89303 0.90202 0.25477 0.16003 0.19933 1.17424 0.81441 0.72274 0.68986 0.92049 0.88006 0.90084 0.20356 0.15601 0.17843 1.17430 0.81441 0.73360 0.69234 0.94234 0.82371 0.90285 0.20026 0.11878 0.17608 1.17430 0.81441 0.73485 0.67949 0.83164 0.94062 0.89842 0.11468 0.19624 0.16871 0.50471 0.23757 0.50350 0.21362 0.50993 0.25978 0.50809 0.25305 0.51098 0.26173 0.51073 0.25824 0.51490 0.25608 0.51053 0.25450 0.50985 0.24717 0.51099 0.26353 0.51064 0.26087 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si N C C C C H H H H H H H H H H H -0.292986 -0.299092 1.031426 -0.517535 -0.778173 -0.640633 -0.578666 -0.553364 0.257724 0.282878 0.230288 0.238859 0.227287 0.231031 0.229022 0.234969 0.242989 0.225481 0.228496 0.00000 3.01410578e-01 1.74446676e+00 -1.86678517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7661 4.4340 -0.4745 4.5246 -65.2025 -77.5605 -76.5863 -0.7880 2.9026 -2.6145 7.9139 -4.4440 -3.4699 -0.7880 2.9026 -2.6145 23.6239 102.9905 -8.2285 10.8665 31.2152 -2.1797 10.7445 39.0973 1.0871 -2.9235 -847.9470 -974.2243 -643.6098 -14.5845 15.7184 -10.4874 -17.4532 12.0911 -12.7206 -298.5167 -247.5233 -278.8183 -1.5666 9.4834 -6.6164 0 -1422.8539226 5.536E-9 2.151E-5 5.883791,-3.3040289,-2.5797621,-0.5858591,2.1580373,-1.9437893 C01 [X(C4H11Cl2N1Si1)] 0.3014106 1.7444668 -0.1866785 @ 0.000029592 0.000014082 -0.000001919 -0.000011119 0.000045256 0.000020879 -0.000036609 -0.000099300 -0.000003040 0.000050772 -0.000004680 -0.000013524 -0.000046649 0.000013349 -0.000023093 0.000012780 -0.000015611 0.000009533 -0.000007775 -0.000002169 0.000019807 -0.000039325 0.000021781 -0.000020594 0.000025060 0.000011190 -0.000002303 0.000005723 0.000011550 -0.000020178 -0.000002810 0.000009150 -0.000000282 -0.000005891 -0.000009704 -0.000002770 -0.000004924 0.000000146 0.000005740 0.000000912 0.000009436 0.000008310 0.000012039 0.000000881 -0.000001138 0.000005933 0.000004390 0.000004854 0.000006398 -0.000007254 0.000005801 0.000000737 -0.000002741 0.000015849 0.000005155 0.000000250 -0.000001934 161.041 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000105842 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H11Cl2NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 161.041 0 1 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23284.inp" -scrdir="/scratch/" chk=000105842-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 000105842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 28 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 1 1 1 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 (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| 0.000232 0.000067 0.051285 0.019232 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.567521e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 648.9888140904 126 272 126 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.041 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.501402 0.000000 2.202599 2.229647 0.000000 3.190549 3.329216 1.745086 0.000000 3.351193 3.325583 1.893811 3.064664 0.000000 3.770126 4.760017 2.887587 3.556566 1.549034 0.000000 4.567474 4.170448 2.815444 1.478178 3.441898 3.769719 0.000000 3.509914 4.007637 2.836681 1.477202 4.443302 4.850310 2.473624 0.000000 4.316997 3.443618 2.480231 3.339535 1.107053 2.206308 3.299833 4.795478 0.000000 3.441595 3.351101 2.450888 3.954060 1.106122 2.194583 4.485711 5.232675 1.767216 0.000000 4.738830 5.514663 3.862642 4.583963 2.191977 1.104877 4.607545 5.921210 2.541125 2.531521 0.000000 3.256822 5.061831 3.093129 3.847195 2.203634 1.104449 4.369481 4.927583 3.125416 2.555421 1.785524 0.000000 4.175955 5.141627 3.123233 3.203813 2.213512 1.104850 3.124211 4.451365 2.587984 3.123992 1.786218 1.782682 0.000000 5.063540 5.203704 3.631662 2.126321 4.160412 4.101997 1.108196 2.721864 4.109270 5.245179 4.910731 4.606780 3.227700 0.000000 4.791491 4.216172 2.852242 2.142032 2.832541 3.142468 1.103703 3.431797 2.465388 3.898563 3.808685 3.958558 2.543710 1.787187 0.000000 5.289944 4.239095 3.442525 2.151300 4.203294 4.754439 1.109991 2.779770 3.874854 5.174578 5.538259 5.405249 4.168724 1.796017 1.791534 0.000000 2.853927 3.929109 2.876082 2.131202 4.639365 5.079065 3.424875 1.102615 5.181460 5.252174 6.179792 4.946662 4.866371 3.716393 4.259576 3.794197 0.000000 4.125095 5.072498 3.648165 2.125063 5.028142 5.121909 2.720747 1.107896 5.395358 5.902772 6.171219 5.144480 4.535555 2.497445 3.721860 3.126934 1.787117 0.000000 4.345283 4.063886 3.457534 2.149537 5.101522 5.699024 2.781303 1.109504 5.276985 5.868990 6.733496 5.891269 5.296237 3.131518 3.797848 2.627667 1.795715 1.798213 0.000000 C4H11Cl2NSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 161.041 AuxInfo=1/0/N:6,7,8,5,1,2,4,3/E:(2,3)(5,6)/rA:19ClClSiNCCCCHHHHHHHHHHH/rB:;s1s2;s3;s3;s5;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.9865119 0.9348299 0.8428279 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= 15423 LenC2= 3186 LenP2D= 10002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 6.65D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 123 123 123 123 123 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1422.62718717055 -1422.63619122580 -0.009004055256 -1422.80125097014 -0.165059744339 -1422.81739332594 -0.016142355792 -1422.85340725565 -0.036013929709 -1422.85362821849 -0.000220962848 -1422.85377365995 -0.000145441454 -1422.85377457122 -0.000000911274 -1422.85398073662 -0.000206165396 -1422.85398103001 -0.000000293396 -1422.85398097747 0.000000052544 -1422.85398110075 -0.000000123281 -1422.85398110561 -0.000000004861 -1422.85398110567 -0.000000000060 -1422.85398110568 -0.000000000013 -1422.85398110571 -0.000000000025 -1422.85398111 16 1.418073020794e+03 -4.668794493547e+03 1.178878677557e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33041863. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.08D-15 1.67D-09 XBig12= 1.11D+02 4.84D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.08D-15 1.67D-09 XBig12= 1.21D+01 7.34D-01. 57 vectors produced by pass 2 Test12= 6.08D-15 1.67D-09 XBig12= 6.12D-02 5.17D-02. 57 vectors produced by pass 3 Test12= 6.08D-15 1.67D-09 XBig12= 3.09D-05 8.53D-04. 30 vectors produced by pass 4 Test12= 6.08D-15 1.67D-09 XBig12= 1.72D-09 3.81D-06. 3 vectors produced by pass 5 Test12= 6.08D-15 1.67D-09 XBig12= 8.04D-14 3.81D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 261 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.029 0.969 90.127 1.399 2.074 89.223 151.991 6.518 131.997 3.702 11.533 156.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409S Fri Aug 4 07:17:04 2017 -100.69087 -100.67994 -65.53907 -14.01621 -9.93996 -9.92969 -9.91717 -9.90572 -9.17026 -9.15916 -6.99340 -6.98361 -6.98329 -6.98191 -6.97273 -6.97257 -5.15607 -3.56876 -3.56715 -3.56391 -0.83771 -0.74945 -0.72527 -0.70373 -0.65829 -0.59418 -0.57451 -0.48250 -0.43057 -0.42374 -0.41738 -0.40266 -0.38583 -0.36132 -0.35761 -0.34722 -0.34090 -0.33237 -0.32257 -0.30739 -0.27923 -0.27180 -0.26376 -0.25995 -0.20411 -0.05299 -0.00364 0.02527 0.04778 0.07921 0.09000 0.10013 0.11072 0.12026 0.13624 0.13915 0.14656 0.16631 0.17563 0.17705 0.18125 0.18836 0.19530 0.22602 0.24363 0.25593 0.26499 0.27551 0.29881 0.31631 0.31929 0.34985 0.35280 0.39135 0.40499 0.41405 0.45136 0.46448 0.50011 0.58296 0.61852 0.64530 0.69446 0.71124 0.73263 0.74661 0.76901 0.79349 0.80683 0.82758 0.88635 0.89318 0.91387 0.93773 0.99786 1.02154 1.05224 1.06639 1.08138 1.10324 1.11316 1.13797 1.15107 1.21695 1.27216 1.34465 4.77050 4.82185 4.96747 5.45324 5.89532 5.90556 5.92172 5.92435 5.93391 5.95720 8.66108 8.72773 22.50135 22.52753 22.56901 22.61775 31.46073 142.77746 217.52884 217.60988 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Si N C C C C H H H H H H H H H H H -0.292975 -0.299111 1.031654 -0.517690 -0.778319 -0.640650 -0.578579 -0.553458 0.257734 0.282909 0.230300 0.238869 0.227298 0.231046 0.228987 0.234969 0.243008 0.225494 0.228515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Si N C C C C -0.292975 -0.299111 1.031654 -0.517690 -0.237677 0.055817 0.116423 0.143559 0.00000 1.64933669e+00 5.86846390e-01 -3.22422231e-01 9.40294209e+01 9.69170570e-01 9.01272329e+01 1.39928974e+00 2.07369912e+00 8.92234951e+01 -0.0026 -0.0024 -0.0022 7.0387 10.2700 15.4248 47.6322 79.6660 95.5828 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 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 47.2099 79.6328 95.5622 100.3429 141.9469 162.4265 164.2563 180.7396 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