Gaussian 09 GINC-KIMIK2104 CBGUSER 000010489 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.9595 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32197.inp" -scrdir="/scratch/" chk=000010489.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000010489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.8131 1.8011 1.5563 1.5348 1.5381 1.5299 1.0967 1.0949 1.0949 1.0968 1.095 1.0966 1.0961 1.0937 1.0946 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 108.696 107.2665 106.3013 113.4522 111.4807 109.307 111.8575 107.3688 105.092 115.2149 108.9059 107.8555 111.6906 111.9678 111.1068 107.7976 106.9084 107.1059 111.7394 111.3858 111.3013 106.8311 107.7258 107.6268 111.9209 111.9982 110.5149 108.1138 106.6681 107.37 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 177.7791 -59.2368 62.0626 -62.9872 59.9969 -178.7037 60.9319 -176.084 -54.7846 -178.6563 60.3365 -59.378 61.2946 -59.7126 -179.4271 -63.8001 175.1927 55.4782 174.9376 55.5362 -64.5794 -66.7691 173.8295 53.7139 59.4618 -59.9396 179.9448 -175.6915 62.7058 -56.9607 58.9667 -62.636 177.6975 -62.9004 175.4969 55.8304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 102 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 17 17 17 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= 2485 NPrTT= 11500 LenC2= 2401 LenP2D= 8157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 5.12D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00305 0.00366 0.00664 0.02405 0.04022 0.05020 0.05442 0.05493 0.05557 0.05644 0.05724 0.05744 0.07403 0.07672 0.10509 0.13348 0.14854 0.16000 0.16000 0.16000 0.16004 0.16027 0.16038 0.16089 0.16315 0.18213 0.19381 0.20776 0.24652 0.26017 0.27602 0.28957 0.29354 0.30832 0.34043 0.34055 0.34071 0.34112 0.34224 0.34275 0.34280 0.34387 0.34554 0.36893 RFO step: Lambda=-1.92278271D-06. 1 2 3 0.00150893 0.00000162 0.00000000 0.00000203 0.00000132 0.00000132 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3.71302 3.66000 2.92926 2.89374 2.89956 2.88723 2.08137 2.09079 2.08118 2.08296 2.08730 2.08312 2.08465 2.08768 2.08295 2.08287 1.78593 1.85825 1.83030 2.00837 1.97948 1.97616 1.86841 1.86647 1.78878 2.05261 1.90836 1.95744 1.90101 1.95516 1.92228 1.89723 1.89664 1.89055 1.91258 1.92108 1.94248 1.89992 1.89302 1.89402 1.91240 1.94697 1.91944 1.90017 1.89681 1.88718 3.01377 -1.17001 1.08818 -1.26228 0.83713 3.09531 1.05225 -3.13153 -0.87334 3.06675 0.96738 -1.13799 1.10174 -0.99763 -3.10300 -1.21435 2.96947 0.86410 3.08989 1.00102 -1.09957 -1.25886 2.93545 0.83486 1.07113 -1.01774 -3.11833 3.13937 1.03393 -1.05990 1.03895 -1.06649 3.12287 -1.19605 2.98170 0.88788 -0.00021 -0.00037 -0.00065 -0.00017 -0.00013 -0.00016 0.00003 0.00001 0.00007 0.00006 0.00007 0.00003 0.00004 0.00000 0.00007 0.00008 -0.00002 -0.00005 0.00005 0.00007 -0.00001 -0.00005 -0.00005 0.00007 -0.00001 -0.00006 0.00014 -0.00009 0.00009 0.00003 0.00003 -0.00006 -0.00007 -0.00003 0.00006 0.00009 0.00007 -0.00010 -0.00007 -0.00005 0.00002 0.00010 0.00003 -0.00007 -0.00005 -0.00003 0.00004 0.00005 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00003 0.00007 0.00002 -0.00001 0.00000 -0.00004 0.00004 0.00005 0.00001 -0.00003 -0.00001 -0.00005 -0.00118 -0.00103 0.00014 0.00030 0.00019 0.00027 0.00008 -0.00005 0.00009 0.00007 0.00001 0.00006 0.00010 -0.00002 0.00004 0.00009 0.00061 0.00002 0.00007 0.00005 -0.00027 -0.00034 0.00045 0.00028 0.00013 -0.00002 -0.00010 -0.00062 0.00035 0.00017 0.00006 -0.00016 -0.00025 -0.00019 0.00014 0.00018 0.00017 -0.00028 -0.00014 -0.00009 0.00030 0.00011 0.00010 -0.00013 -0.00028 -0.00011 0.00017 0.00087 -0.00016 0.00059 0.00130 0.00027 -0.00015 0.00056 -0.00047 0.00070 0.00056 0.00064 -0.00009 -0.00023 -0.00014 0.00062 0.00048 0.00056 -0.00037 -0.00023 -0.00035 0.00027 0.00041 0.00029 -0.00027 -0.00013 -0.00025 0.00061 0.00051 0.00051 -0.00019 -0.00029 -0.00028 0.00062 0.00051 0.00052 -0.00086 -0.00149 -0.00270 -0.00074 -0.00051 -0.00064 0.00007 0.00005 0.00020 0.00018 0.00024 0.00008 0.00011 0.00001 0.00021 0.00023 -0.00035 -0.00072 0.00037 0.00035 0.00029 -0.00006 -0.00052 0.00013 0.00014 -0.00049 0.00133 -0.00058 0.00049 0.00017 0.00011 -0.00027 -0.00047 -0.00006 0.00021 0.00056 0.00053 -0.00083 -0.00056 0.00004 -0.00009 0.00075 0.00017 -0.00055 -0.00046 0.00015 0.00118 0.00063 0.00066 0.00027 -0.00028 -0.00026 0.00083 0.00028 0.00030 0.00146 0.00137 0.00125 0.00216 0.00207 0.00195 0.00144 0.00135 0.00123 0.00196 0.00251 0.00173 0.00189 0.00243 0.00166 0.00263 0.00317 0.00240 -0.00123 -0.00097 -0.00175 -0.00034 -0.00008 -0.00086 -0.00127 -0.00100 -0.00178 -0.00204 -0.00252 -0.00256 -0.00044 -0.00032 -0.00037 0.00015 0.00000 0.00029 0.00024 0.00025 0.00014 0.00021 -0.00001 0.00025 0.00032 0.00026 -0.00070 0.00044 0.00040 0.00002 -0.00040 -0.00006 0.00041 0.00028 -0.00051 0.00122 -0.00121 0.00084 0.00034 0.00017 -0.00043 -0.00072 -0.00024 0.00035 0.00074 0.00070 -0.00111 -0.00070 -0.00005 0.00021 0.00085 0.00027 -0.00068 -0.00074 0.00003 0.00135 0.00150 0.00050 0.00086 0.00101 0.00001 0.00068 0.00083 -0.00017 0.00216 0.00193 0.00189 0.00208 0.00184 0.00181 0.00206 0.00182 0.00179 0.00159 0.00228 0.00139 0.00215 0.00284 0.00195 0.00236 0.00305 0.00215 -0.00062 -0.00046 -0.00123 -0.00053 -0.00036 -0.00114 -0.00065 -0.00049 -0.00127 3.71099 3.65749 2.92670 2.89331 2.89923 2.88686 2.08152 2.09079 2.08146 2.08321 2.08755 2.08326 2.08486 2.08767 2.08320 2.08319 1.78620 1.85756 1.83074 2.00877 1.97950 1.97575 1.86835 1.86689 1.78906 2.05210 1.90959 1.95624 1.90185 1.95550 1.92245 1.89679 1.89592 1.89030 1.91293 1.92182 1.94318 1.89882 1.89232 1.89397 1.91262 1.94783 1.91971 1.89949 1.89607 1.88721 3.01512 -1.16851 1.08868 -1.26142 0.83814 3.09533 1.05293 -3.13070 -0.87351 3.06891 0.96931 -1.13610 1.10382 -0.99579 -3.10120 -1.21229 2.97129 0.86589 3.09148 1.00330 -1.09818 -1.25671 2.93830 0.83682 1.07349 -1.01469 -3.11617 3.13875 1.03347 -1.06113 1.03842 -1.06685 3.12173 -1.19670 2.98121 0.88661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000646 0.000102 0.004429 0.001509 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.397224e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 3 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 1.9648 1.9368 1.5501 1.5313 1.5344 1.5279 1.1014 1.1064 1.1013 1.1023 1.1046 1.1023 1.1031 1.1048 1.1022 1.1022 -DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 4 4 4 15 15 16 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 102.3265 106.4701 104.8684 115.0713 113.4159 113.2254 107.0519 106.9411 102.4897 117.606 109.341 112.1532 108.9198 112.0226 110.1387 108.703 108.6695 108.3203 109.5827 110.0697 111.2956 108.8576 108.462 108.5195 109.5727 111.5533 109.9758 108.8716 108.6791 108.1272 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 2 2 2 3 3 3 8 8 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 172.6765 -67.0364 62.3483 -72.3234 47.9637 177.3484 60.2895 -179.4234 -50.0387 175.7118 55.4269 -65.2022 63.125 -57.1599 -177.789 -69.5771 170.1381 49.509 177.0378 57.3543 -63.0007 -72.1273 168.1891 47.8342 61.3714 -58.3122 -178.6671 179.8724 59.2399 -60.7275 59.5273 -61.1051 178.9274 -68.5284 170.8391 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 0 130.9595 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.400747 0.000000 1.813076 2.784495 0.000000 2.741960 1.801135 1.556315 0.000000 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0.02044 -0.02587 -0.01335 0.04160 -0.04741 0.02885 0.06368 -0.04284 -0.02157 -0.01716 -0.04046 -0.05905 0.02990 0.06420 0.06494 -0.07402 -0.08065 -0.06476 -0.05392 0.02780 -0.00661 -0.03319 0.02201 0.00012 0.03325 0.01135 -0.00521 -0.06770 -0.02672 -0.10244 0.08990 -0.01111 -0.01209 -0.11362 0.02502 -0.00941 -0.03162 0.05601 0.03601 0.25786 -0.08335 -0.26768 0.31187 -0.47412 0.44205 0.77964 -0.07229 0.26373 0.17940 -0.16980 0.50851 -0.19937 -0.66976 -0.40291 0.00226 -0.00198 0.02472 -0.00487 -0.00447 0.00574 0.01176 -0.01350 0.01752 0.01431 0.00769 0.00403 0.00336 0.00211 -0.00218 -0.00001 0.00003 -0.00024 0.00009 0.00398 0.00029 0.00028 -0.00022 0.00099 -0.00029 0.00037 -0.00021 0.00038 -0.00041 0.00032 0.00040 0.00140 -0.00595 0.00688 0.00790 0.02189 0.01616 0.03542 0.00224 -0.00756 0.06991 0.01931 -0.08114 -0.00375 -0.13262 -0.04413 -0.05072 0.06532 -0.01679 -0.03053 0.05393 0.01969 0.04972 -0.12249 -0.74260 -0.02876 -0.41209 -0.00670 0.80001 -0.21784 -0.66684 -0.81761 -0.74844 -0.56922 0.13545 0.95984 0.77636 -0.47241 -0.49955 -0.82030 -0.31294 0.14351 -0.18250 -0.17247 0.55755 0.07531 -0.02945 -0.55857 -0.53323 -1.03152 -0.54302 -0.27959 -0.08987 -0.35268 -0.19437 -0.38529 -0.14792 -0.14540 0.12251 0.15194 -0.61657 -1.31630 -0.02208 0.14537 -0.62915 1.04893 -0.99805 -1.18019 -0.56736 -0.85992 -0.57660 0.63256 -0.49909 0.31549 1.26914 0.04664 -0.00072 0.00413 0.02988 0.01059 0.08712 -0.00942 -0.02269 -0.06154 -0.06198 -0.09160 -0.07831 -0.05460 -0.09691 -0.00660 -0.01363 0.00000 0.00000 -0.00014 -0.00020 -0.00036 -0.00001 -0.00016 -0.00012 -0.00009 -0.00013 0.00003 -0.00011 0.00004 0.00000 0.00006 0.01801 0.01796 -0.00513 0.08983 -0.00476 0.09623 0.02116 -0.06262 0.04489 -0.08266 0.04832 0.07257 0.17832 0.00197 0.00428 0.06083 0.16369 0.02967 -0.00653 0.00917 -0.02168 0.00848 0.01786 -0.02535 -0.03377 -0.01256 0.02377 -0.04233 -0.06200 0.01704 0.03296 -0.09139 0.03696 -0.01533 -0.08234 -0.06612 -0.02184 0.00410 -0.02160 -0.00180 -0.04534 -0.07659 0.05615 0.01029 0.06395 -0.02406 -0.01038 0.04672 0.06419 -0.09341 0.03508 -0.08788 0.06416 0.00735 -0.02067 -0.14472 0.03359 0.10927 0.06037 -0.00722 0.04937 0.28781 0.05745 -0.15656 0.16818 0.22835 0.25375 -0.89218 -0.29289 -0.12689 0.05999 0.72798 0.48099 -0.14493 -0.32085 -0.48299 0.00983 -0.00943 0.01933 0.00565 0.01547 0.00942 0.01265 -0.00111 0.01776 0.01025 0.00868 0.00165 0.00400 0.00210 -0.00001 -0.00004 0.00003 0.00106 -0.00022 0.00357 -0.00020 0.00104 -0.00116 0.00105 -0.00012 -0.00032 0.00014 0.00052 0.00055 -0.00080 -0.00542 0.00693 0.00597 0.00658 0.00879 0.02584 -0.00747 -0.02314 0.01962 -0.04012 0.03116 0.07264 0.11773 -0.02158 0.00049 0.03635 0.13124 0.02357 0.02186 0.00640 -0.04212 0.00632 -0.01231 -0.15678 -0.59898 -0.26947 -0.09317 -0.55132 -0.15933 0.08092 0.87924 -1.06035 0.99643 0.08850 -0.92267 -0.83683 0.01373 -0.51441 -0.42087 -0.07474 -0.34597 -0.33309 0.43853 0.21081 0.38398 -0.19104 0.24339 0.47449 0.23544 -0.60646 0.24963 -1.09681 1.19405 0.22119 0.14876 -0.11027 -0.15046 -0.16600 0.14160 -0.45956 -0.65499 -1.09009 -0.38524 -0.29415 -0.44918 0.00433 -0.44698 2.01347 0.10057 -0.06060 -0.54861 -1.45494 -0.94860 -0.03243 0.61470 0.25594 -0.02505 0.02436 0.07129 -0.00779 -0.10381 -0.00258 0.01804 -0.11409 -0.08116 -0.05043 -0.10785 -0.01184 -0.08899 0.00438 -0.02249 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74382 1.22405 0.97401 1.01165 1.07777 0.93824 1.79406 1.79302 1.80150 0.22817 0.22828 0.22761 0.81128 0.79803 0.90572 0.78856 0.73746 0.93643 0.74382 1.22406 0.97384 1.01191 1.07960 0.93065 1.79316 1.79340 1.80203 0.22813 0.22814 0.22756 0.80094 0.80386 0.91243 0.77311 0.75217 0.94300 1.17453 0.81392 0.72650 0.64301 0.80970 0.80260 0.89817 0.05164 0.05191 0.07326 1.17446 0.81398 0.72673 0.71467 0.80896 0.81010 0.95130 0.04564 0.07185 0.24360 1.17421 0.81429 0.72412 0.67749 0.93892 0.94034 0.84642 0.22267 0.23130 0.09760 1.17423 0.81427 0.72519 0.67455 0.92846 0.87276 0.91926 0.21432 0.11855 0.20514 1.17420 0.81431 0.72439 0.67219 0.92831 0.87197 0.92863 0.21793 0.12070 0.20727 0.51491 0.18879 0.51018 0.25736 0.51339 0.24703 0.51107 0.25212 0.51034 0.25640 0.51111 0.25145 0.51256 0.25593 0.50990 0.25196 0.51246 0.25106 0.51140 0.24860 -0.1001 -0.0665 -0.3214 0.3431 -62.2410 -57.8850 -56.2347 5.1577 1.2181 0.0015 -3.4541 0.9019 2.5522 5.1577 1.2181 0.0015 -7.7247 -1.4145 -6.4716 -0.7491 -0.0990 -4.0923 -0.9685 -0.5670 -3.2049 1.3333 -826.7476 -479.8356 -245.1433 71.7304 15.1400 57.4629 -1.1706 11.6882 -7.6451 -212.9401 -179.4415 -123.1607 3.2141 0.9588 22.2653 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.539034 0.000000 1.964847 2.813303 0.000000 2.750241 1.936790 1.550096 0.000000 2.812752 3.383577 1.531303 2.599876 0.000000 2.786064 3.204327 1.534381 2.578278 2.559754 0.000000 3.264828 2.794638 2.632877 1.527854 3.113278 3.981539 0.000000 2.891744 2.426301 2.178711 1.101412 3.529389 2.748947 2.194666 0.000000 3.816695 2.952131 2.160484 2.867902 1.106397 2.877385 3.419261 3.860189 0.000000 2.943815 3.858156 2.196023 2.867883 1.101312 3.516581 2.804782 3.855524 1.794003 0.000000 3.012632 4.326880 2.173044 3.541041 1.102256 2.737485 4.137279 4.340153 1.794394 1.786337 0.000000 3.799848 2.821940 2.170355 2.924233 2.819977 1.104550 4.340521 3.210732 2.696533 3.861066 3.061552 0.000000 2.897966 4.243101 2.174934 3.517500 2.802587 1.102340 4.790750 3.715751 3.263075 3.768499 2.527370 1.795070 0.000000 2.973266 3.461059 2.191059 2.761284 3.517751 1.103150 4.227991 2.473381 3.868642 4.360744 3.763618 1.791284 1.790137 0.000000 2.795447 3.799501 2.892211 2.164651 3.394950 4.302447 1.104753 2.588050 3.987655 2.911651 4.261991 4.888699 4.952184 4.490308 0.000000 3.796420 2.962515 2.933455 2.187838 2.845570 4.347587 1.102248 3.109680 2.968900 2.329364 3.896617 4.555630 5.076271 4.825795 1.795318 0.000000 4.180636 2.953570 3.561430 2.167899 4.144082 4.745952 1.102206 2.482151 4.302050 3.864622 5.194413 5.009140 5.656101 4.826666 1.793124 1.784879 0.000000 2.5129680 1.1388384 0.9858153 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= 105 105 105 105 105 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 11500 LenC2= 2395 LenP2D= 8103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 105 105 105 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1116.02389121550 -1116.08363095103 -0.059739735527 -1116.20295466926 -0.119323718233 -1116.20405160663 -0.001096937367 -1116.20955639750 -0.005504790870 -1116.20957312111 -0.000016723612 -1116.20957477167 -0.000001650556 -1116.20955909729 0.000015674373 -1116.20955926955 -0.000000172251 -1116.20955924790 0.000000021644 -1116.20955929474 -0.000000046842 -1116.20955929517 -0.000000000428 -1116.20955929524 -0.000000000067 -1116.20955929524 -0.000000000004 -1116.20955929522 0.000000000021 -1116.20955930 15 1.112893797737e+03 -3.583575416980e+03 8.835215473320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17075680. IVT= 53776 IEndB= 53776 NGot= 2818572288 MDV= 2802435557 LenX= 2802435557 LenY= 2802423880 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.93868487e-02 -2.61443039e-02 -1.26430238e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019267979 0.029808771 0.012928965 0.020409573 -0.029563869 -0.008638112 0.016973526 -0.038550828 -0.015910955 -0.019019630 0.034917647 0.008850900 0.000418552 0.003266474 -0.004862487 -0.000419774 -0.002547993 0.003996283 0.002037679 0.003576447 -0.001733159 -0.003290203 -0.002102229 0.005034902 0.005721653 -0.004746399 0.000939203 0.001494693 0.005243946 -0.001971662 -0.005193037 -0.000388534 0.001828696 0.005965234 -0.002834877 -0.002718598 -0.004564300 0.002338293 -0.002089367 0.000381997 0.001088826 0.005888693 -0.006724054 0.003179600 0.002010661 0.000365956 -0.001190035 -0.005811167 0.004710114 -0.001495239 0.002257206 0.038550828 0.011680976 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1116.22040641408 -1116.22092029153 -0.000513877449 -1116.22091798773 0.000002303796 -1116.22092697174 -0.000008984005 -1116.22095964856 -0.000032676817 -1116.22095962592 0.000000022631 -1116.22095981506 -0.000000189138 -1116.22095989966 -0.000000084599 -1116.22095990134 -0.000000001673 -1116.22095990141 -0.000000000074 -1116.22095990141 -0.000000000004 -1116.22095990142 -0.000000000002 -1116.22095990 12 1.112477230821e+03 -3.562695639953e+03 8.734194725357e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17074852. IVT= 53776 IEndB= 53776 NGot= 2818572288 MDV= 2802435557 LenX= 2802435557 LenY= 2802423880 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -100.687924 -100.683817 -9.991288 -9.978978 -9.903961 -9.903346 -9.902110 -9.166615 -9.162574 -6.991960 -6.987667 -6.979130 -6.978771 -6.975262 -6.974892 -0.805788 -0.751433 -0.690777 -0.677780 -0.640947 -0.584613 -0.496353 -0.439368 -0.423583 -0.412578 -0.392643 -0.366681 -0.358544 -0.346757 -0.333438 -0.323290 -0.320546 -0.308156 -0.266042 -0.256425 -0.254392 -0.249343 -0.070570 -0.013294 0.084225 0.090515 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1.104700 1.260964 1.051288 1.254835 1.018210 1.050771 1.079566 1.013373 1.147270 1.539684 1.385288 1.239635 1.506216 1.565719 1.270512 1.683918 1.676006 2.186990 2.324718 2.126352 2.166259 2.307245 2.047177 1.986818 1.752064 3.118555 3.137117 2.716578 3.243335 3.245346 3.227720 3.164951 3.016972 3.270801 3.175386 3.023595 3.156749 3.014147 2.719314 2.638815 2.837515 2.751893 3.197844 2.631690 2.924906 2.691664 2.704537 2.752674 16.526065 16.523441 16.533845 16.533008 16.535804 16.584054 34.735705 34.793880 57.417675 57.406588 57.388022 57.389165 57.373159 561.664857 561.830216 1.112477230821D+03 PT290.900S 2017-04-17T01:05:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl C C C C C H H H H H H H H H H -0.019660 -0.021799 -0.045246 -0.361284 -0.667361 -0.646730 -0.659893 0.296301 0.232454 0.239584 0.236813 0.233263 0.237440 0.231510 0.238142 0.236474 0.239995 0.00000 -9.90335 -9.90211 -9.16662 -9.16257 -6.99196 -6.98767 -6.97913 -6.97877 -6.97526 -6.97489 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0.00001 0.00063 0.00035 -0.00062 -0.00539 0.00808 0.00343 -0.00791 0.01048 0.02520 -0.00730 -0.02885 -0.02636 0.03722 0.04016 0.08962 0.11153 -0.00321 -0.00068 0.09763 -0.06963 0.05055 0.01849 0.02288 -0.03277 0.01607 -0.00418 -0.10512 -0.70089 -0.20276 0.04363 -0.49664 0.03777 0.46706 0.98826 -0.77198 -0.55423 -0.18453 -1.10411 -0.81317 -0.10042 -0.78149 0.36204 0.11045 -0.35611 -0.39551 0.24772 0.33639 0.39143 -0.02543 -0.16194 0.57144 0.02790 -0.62494 0.24656 -0.92858 1.19650 -0.30723 0.05744 -0.15409 -0.07787 -0.17790 0.13069 -0.39044 -0.64222 -1.03723 -0.44348 -0.08375 -0.50673 -0.28962 1.20853 1.19173 -0.47388 -0.27174 -1.62029 -0.90645 -0.77115 -0.17519 -0.79811 0.34193 -0.03426 0.03173 0.07160 -0.03516 -0.03136 0.06395 0.02474 -0.11516 -0.07486 -0.04269 -0.10299 0.01336 -0.08878 0.00525 -0.02244 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|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 0.74383 1.22403 0.97422 1.01207 1.07775 0.93947 1.79433 1.79243 1.80053 0.22875 0.22889 0.22811 0.80722 0.78352 0.88822 0.83721 0.78216 0.95184 0.74383 1.22403 0.97411 1.01221 1.07896 0.93676 1.79338 1.79195 1.80197 0.22868 0.22876 0.22799 0.79673 0.77906 0.90673 0.81964 0.77513 0.97446 1.17472 0.81384 0.73808 0.63606 0.77642 0.77081 0.89023 0.05381 0.08454 0.04331 1.17463 0.81390 0.73590 0.71557 0.77626 0.77190 0.95006 0.04377 0.09130 0.22984 1.17422 0.81431 0.72469 0.69122 0.93801 0.93956 0.84215 0.21819 0.22368 0.09644 1.17424 0.81430 0.72579 0.68382 0.92820 0.86736 0.91886 0.20655 0.11548 0.20222 1.17422 0.81433 0.72504 0.68332 0.92670 0.86951 0.92465 0.21162 0.12452 0.19772 0.51131 0.19302 0.50380 0.26655 0.50971 0.24553 0.50838 0.25612 0.50449 0.26196 0.50805 0.25586 0.50877 0.25776 0.50337 0.25881 0.50879 0.25314 0.50829 0.25144 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl C C C C C H H H H H H H H H H -0.094566 -0.094404 0.018173 -0.303146 -0.662479 -0.636815 -0.651629 0.295675 0.229656 0.244754 0.235499 0.233549 0.236093 0.233475 0.237820 0.238076 0.240270 0.00000 -4.31872687e-02 -2.16646461e-02 -2.53230262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1098 -0.0551 -0.6436 0.6553 -63.3738 -58.1547 -56.0215 6.3473 1.2776 -0.2143 -4.1905 1.0286 3.1618 6.3473 1.2776 -0.2143 -7.5555 0.3200 -12.8540 -0.5394 0.6251 -7.3670 -0.7295 -0.0228 -5.7254 2.0442 -851.2220 -510.9508 -256.6756 92.8018 17.5243 73.6035 -0.9515 13.4630 -6.8022 -222.6701 -184.5723 -130.6110 3.6393 2.0221 27.9732 0 -1116.2209599 3.526E-9 1.642E-4 -3.1155166,0.7647671,2.3507496,4.7190908,0.9498752,-0.159363 C01 [X(C5H10Cl2)] -0.0431873 -0.0216646 -0.2532303 @ 0.000133125 -0.000126868 -0.000127004 -0.000266312 0.000255986 0.000062151 0.000534031 0.000162881 0.000120441 -0.000415282 -0.000363823 -0.000244735 -0.000005208 0.000018981 0.000353374 0.000027693 0.000384186 -0.000116472 -0.000150125 -0.000290692 0.000114699 0.000112725 0.000072495 0.000032440 -0.000025540 -0.000011113 -0.000065780 0.000036973 0.000040591 -0.000064740 -0.000036117 -0.000035315 -0.000057353 -0.000011804 -0.000099872 0.000009449 -0.000017604 -0.000101608 -0.000023023 -0.000001615 -0.000064472 0.000045787 0.000025494 0.000020703 -0.000024626 0.000007421 0.000071030 -0.000071650 0.000052145 0.000066913 0.000057040 130.9595 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000010489 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H10Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 130.9595 0 1 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-427.inp" -scrdir="/scratch/" chk=000010489-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000010489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 0 0 0 0 0 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 (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| 0.000481 0.000161 0.016722 0.006013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.708935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 460.5779875792 106 232 106 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 4.539034 0.000000 1.964847 2.813302 0.000000 2.750241 1.936790 1.550096 0.000000 2.812752 3.383577 1.531303 2.599876 0.000000 2.786064 3.204327 1.534381 2.578278 2.559754 0.000000 3.264828 2.794638 2.632876 1.527853 3.113277 3.981539 0.000000 2.891744 2.426300 2.178711 1.101412 3.529389 2.748947 2.194666 0.000000 3.816695 2.952131 2.160484 2.867903 1.106397 2.877385 3.419261 3.860189 0.000000 2.943815 3.858156 2.196023 2.867883 1.101311 3.516581 2.804782 3.855524 1.794004 0.000000 3.012632 4.326880 2.173043 3.541041 1.102257 2.737485 4.137278 4.340153 1.794394 1.786337 0.000000 3.799849 2.821940 2.170355 2.924233 2.819977 1.104550 4.340521 3.210731 2.696534 3.861066 3.061553 0.000000 2.897966 4.243101 2.174934 3.517500 2.802587 1.102340 4.790750 3.715751 3.263076 3.768499 2.527370 1.795070 0.000000 2.973266 3.461059 2.191060 2.761285 3.517751 1.103150 4.227991 2.473381 3.868642 4.360744 3.763618 1.791284 1.790137 0.000000 2.795446 3.799501 2.892211 2.164651 3.394949 4.302447 1.104753 2.588050 3.987655 2.911651 4.261990 4.888698 4.952184 4.490308 0.000000 3.796420 2.962515 2.933455 2.187838 2.845569 4.347587 1.102248 3.109679 2.968900 2.329364 3.896617 4.555630 5.076271 4.825795 1.795318 0.000000 4.180636 2.953571 3.561430 2.167899 4.144082 4.745952 1.102206 2.482150 4.302050 3.864622 5.194413 5.009140 5.656101 4.826666 1.793124 1.784879 0.000000 C5H10Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.9595 AuxInfo=1/0/N:7,5,6,4,3,2,1/E:(2,3)/rA:17ClClCCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 2.5129678 1.1388386 0.9858155 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= 2485 NPrTT= 11500 LenC2= 2395 LenP2D= 8103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 4.96D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 104 104 104 104 104 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1116.04884128212 -1116.10124414243 -0.052402860317 -1116.20997710923 -0.108732966795 -1116.21067974101 -0.000702631784 -1116.22082620959 -0.010146468574 -1116.22084918251 -0.000022972923 -1116.22085296196 -0.000003779452 -1116.22094358664 -0.000090624676 -1116.22094360796 -0.000000021318 -1116.22094369641 -0.000000088459 -1116.22094378072 -0.000000084302 -1116.22094378502 -0.000000004305 -1116.22094378503 -0.000000000012 -1116.22094378505 -0.000000000021 -1116.22094379 14 1.112477575055e+03 -3.562696495798e+03 8.734199893789e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17075028. IVT= 53952 IEndB= 53952 NGot= 2818572288 MDV= 2802435381 LenX= 2802435381 LenY= 2802423704 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572008 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17066440. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.73D-15 1.85D-09 XBig12= 1.34D+02 7.97D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.73D-15 1.85D-09 XBig12= 1.89D+01 1.18D+00. 51 vectors produced by pass 2 Test12= 4.73D-15 1.85D-09 XBig12= 1.80D-01 9.05D-02. 51 vectors produced by pass 3 Test12= 4.73D-15 1.85D-09 XBig12= 4.00D-05 9.73D-04. 24 vectors produced by pass 4 Test12= 4.73D-15 1.85D-09 XBig12= 1.28D-09 3.43D-06. 3 vectors produced by pass 5 Test12= 4.73D-15 1.85D-09 XBig12= 8.15D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 231 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.002 8.777 70.811 -3.896 -1.606 59.374 170.404 33.649 108.344 -14.928 -7.396 91.141 (Enter /mnt/data/applications/G09/g09/l716.exe) PT239.200S 2017-04-17T01:06:30.000+02:00 -100.68790 -100.68381 -9.99128 -9.97897 -9.90396 -9.90334 -9.90210 -9.16659 -9.16257 -6.99194 -6.98766 -6.97910 -6.97875 -6.97525 -6.97488 -0.80578 -0.75143 -0.69077 -0.67778 -0.64094 -0.58461 -0.49635 -0.43937 -0.42358 -0.41257 -0.39264 -0.36668 -0.35855 -0.34676 -0.33344 -0.32329 -0.32054 -0.30815 -0.26603 -0.25642 -0.25439 -0.24933 -0.07057 -0.01329 0.08423 0.09052 0.10388 0.11315 0.11935 0.13866 0.14993 0.16015 0.16302 0.17458 0.17742 0.19265 0.19776 0.22322 0.23464 0.23843 0.27658 0.29317 0.32012 0.32292 0.33824 0.36159 0.37540 0.39777 0.43398 0.44543 0.46572 0.50075 0.54092 0.58877 0.61784 0.68449 0.71783 0.73121 0.73684 0.76960 0.82969 0.90639 0.93555 0.96160 1.00336 1.01672 1.06707 1.07390 1.08993 1.10963 1.12622 1.13454 1.15983 1.20526 1.25085 1.28585 5.90923 5.91824 5.92932 5.93334 5.93540 5.94808 8.62862 8.76273 22.42325 22.56260 22.61509 22.61770 22.62470 217.49376 217.64511 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl C C C C C H H H H H H H H H H -0.094672 -0.094376 0.018362 -0.303160 -0.662543 -0.636687 -0.651674 0.295651 0.229650 0.244754 0.235502 0.233507 0.236062 0.233445 0.237822 0.238077 0.240278 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl C C C C C -0.094672 -0.094376 0.018362 -0.007508 0.047363 0.066327 0.064504 0.00000 1.85978300e-02 -3.51875863e-02 2.54787300e-01 9.00022049e+01 8.77656709e+00 7.08107572e+01 -3.89645411e+00 -1.60555454e+00 5.93737613e+01 -12.5708 -4.5238 -0.0033 -0.0021 0.0007 11.6363 76.4912 181.4753 207.3609 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 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 76.4500 181.4681 207.3355 229.5744 238.1901 247.1880 277.5735 301.2887 321.1972 334.7904 389.8752 487.0367 543.5818 605.9184 747.9610 926.1387 935.7200 994.3260 1000.2437 1058.2409 1104.5492 1106.5700 1178.8752 1222.5315 1264.1642 1336.8847 1381.5719 1393.2089 1397.6929 1451.0183 1457.4222 1465.6797 1470.1751 1471.8065 1490.1471 2994.6749 2998.9967 3002.6472 3081.2799 3092.8593 3099.1263 3101.5631 3109.4782 3114.3587 3119.1133 3.9252 3.4532 1.2631 1.5201 1.9542 1.6839 1.5649 2.5210 3.4141 3.9352 2.5635 3.0507 4.0579 3.4428 2.9653 1.9920 1.4517 1.2732 1.4352 1.4936 1.8988 1.9996 1.6675 1.7012 2.9835 1.4931 1.2332 1.2204 1.1934 1.0500 1.0477 1.0517 1.0534 1.0478 1.0527 1.0372 1.0357 1.0360 1.0889 1.0968 1.0990 1.0984 1.1010 1.1001 1.1000 0.0135 0.0670 0.0320 0.0472 0.0653 0.0606 0.0710 0.1348 0.2075 0.2599 0.2296 0.4264 0.7064 0.7447 0.9774 1.0067 0.7489 0.7416 0.8460 0.9855 1.3649 1.4426 1.3654 1.4981 2.8092 1.5723 1.3869 1.3957 1.3736 1.3025 1.3112 1.3311 1.3415 1.3374 1.3772 5.4803 5.4885 5.5033 6.0912 6.1816 6.2188 6.2253 6.2723 6.2865 6.3052 3.9083 7.4069 0.8786 0.0947 0.1732 0.3901 0.1792 0.6175 3.8464 4.3811 3.2507 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