Gaussian 09 GINC-KIMIK2032 CBGUSER 000211343 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.47349999999994 0 1 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21429.inp" -scrdir="/scratch/" chk=000211343.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 32 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 6 8 6 7 13 9 10 8 11 12 14 15 1.7716 1.7734 1.7544 1.8497 1.8213 1.4684 1.4909 1.027 1.5375 1.1258 1.5313 1.111 1.1162 1.1053 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 4 4 4 5 5 9 5 5 5 8 8 11 4 4 4 7 7 14 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 7 13 13 5 9 10 9 10 10 8 11 12 11 12 12 7 14 15 14 15 15 2 3 6 3 6 6 95.09 111.3233 110.7903 111.0089 106.602 113.7812 107.5356 109.9051 111.649 107.413 111.2979 109.2965 107.8293 111.6027 110.5918 106.0175 106.1833 109.3927 109.0251 111.9998 112.7202 107.4674 106.164 107.5593 111.0724 107.0879 108.4545 116.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 7 7 7 13 13 13 6 6 6 13 13 13 4 4 4 5 5 5 10 10 10 5 5 5 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 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 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 5 9 10 7 14 15 4 9 10 4 9 10 8 11 12 8 11 12 1 2 3 1 2 3 1 2 3 4 14 15 4 14 15 4 14 15 -13.9988 107.308 -133.8626 -4.1378 -125.1806 117.5623 29.1318 -94.6121 146.3002 -94.915 141.3411 22.2535 -34.0976 -157.8201 87.3633 89.8253 -33.8972 -148.7138 66.8887 -176.8097 -56.3177 -173.6634 -57.3617 63.1302 -52.0107 64.2909 -175.2171 21.5994 140.9495 -97.7086 144.0007 -96.6492 24.6927 -98.2369 21.1132 142.4551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 15428 LenC2= 3077 LenP2D= 9679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 4.99D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00668 0.00880 0.02102 0.03480 0.04233 0.05035 0.05394 0.05888 0.06390 0.07821 0.08224 0.08631 0.08780 0.09237 0.10737 0.10950 0.12043 0.15560 0.16944 0.19395 0.20202 0.21406 0.22392 0.25189 0.26229 0.27532 0.28334 0.29392 0.29822 0.31391 0.32081 0.32517 0.32692 0.33111 0.33229 0.36057 0.37393 0.43270 RFO step: Lambda=-2.66288025D-07. 1 2 0.00059312 0.00000028 0.00000052 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.53612 3.54645 3.50562 3.69551 3.58373 2.71929 2.79562 1.93394 2.93577 2.08496 2.94020 2.08616 2.08208 2.08144 2.08284 1.57885 1.97920 1.98390 2.00153 1.87732 1.92223 1.87564 2.00106 1.94555 1.83877 1.89307 1.90630 1.91481 1.94844 1.91118 1.88999 1.84534 1.88534 1.89629 1.94968 1.95887 1.92450 1.87740 1.90494 1.90262 1.89249 1.89388 1.98937 -0.05536 2.13667 -2.15216 -0.31761 -2.40710 1.78833 0.45436 -1.68989 2.50630 -1.87299 2.26594 0.17894 -0.72727 -2.85447 1.35963 1.59163 -0.53556 -2.60466 0.99502 3.03484 -1.13785 3.11489 -1.12848 0.98202 -1.02269 1.01713 3.12763 0.62575 2.67239 -1.43893 2.72695 -1.50959 0.66227 -1.46343 0.58322 2.75508 0.00005 0.00027 -0.00006 0.00001 -0.00001 -0.00008 0.00002 0.00001 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00078 -0.00022 -0.00009 -0.00010 0.00007 0.00008 0.00001 0.00040 0.00002 -0.00002 0.00001 -0.00009 0.00004 0.00002 -0.00001 0.00017 -0.00019 -0.00017 0.00005 -0.00034 0.00025 0.00009 0.00013 -0.00017 -0.00008 0.00006 -0.00016 -0.00002 0.00006 0.00013 0.00010 0.00004 0.00015 -0.00009 -0.00006 -0.00012 -0.00017 0.00016 -0.00002 0.00026 -0.00017 -0.00006 0.00061 0.00053 0.00029 -0.00038 -0.00035 -0.00032 -0.00069 -0.00035 -0.00029 -0.00043 -0.00008 -0.00003 0.00049 0.00053 0.00042 0.00022 0.00025 0.00015 -0.00018 -0.00049 -0.00033 -0.00032 -0.00063 -0.00047 -0.00021 -0.00053 -0.00036 0.00002 0.00008 -0.00018 0.00004 0.00009 -0.00017 0.00023 0.00028 0.00002 0.00012 0.00096 -0.00032 0.00014 -0.00007 -0.00032 0.00008 0.00004 0.00003 -0.00005 0.00009 -0.00007 0.00008 -0.00001 -0.00002 -0.00007 -0.00016 0.00024 0.00022 0.00009 -0.00002 0.00035 -0.00015 -0.00016 -0.00008 -0.00005 -0.00021 0.00024 -0.00011 0.00006 0.00009 -0.00019 -0.00006 -0.00002 0.00012 0.00006 0.00007 -0.00011 0.00037 0.00025 -0.00029 -0.00049 0.00025 0.00029 0.00015 0.00023 -0.00050 -0.00051 -0.00055 0.00000 0.00006 0.00039 -0.00040 -0.00035 -0.00001 -0.00042 -0.00012 -0.00025 -0.00001 0.00029 0.00017 0.00050 0.00023 -0.00033 0.00050 0.00023 -0.00033 0.00014 -0.00013 -0.00068 0.00063 0.00051 0.00074 0.00026 0.00014 0.00037 0.00034 0.00022 0.00045 0.00014 0.00175 -0.00054 0.00005 -0.00017 -0.00026 0.00015 0.00005 0.00043 -0.00003 0.00007 -0.00005 0.00000 0.00003 0.00001 -0.00008 0.00000 0.00005 0.00006 0.00014 -0.00036 0.00060 -0.00006 -0.00002 -0.00025 -0.00013 -0.00015 0.00008 -0.00013 0.00012 0.00022 -0.00009 -0.00001 0.00013 0.00003 0.00000 -0.00005 -0.00029 0.00053 0.00022 -0.00003 -0.00066 0.00018 0.00090 0.00068 0.00052 -0.00088 -0.00086 -0.00086 -0.00069 -0.00029 0.00010 -0.00083 -0.00043 -0.00004 0.00007 0.00040 0.00018 0.00021 0.00054 0.00032 0.00032 -0.00027 -0.00066 0.00018 -0.00041 -0.00080 -0.00007 -0.00065 -0.00105 0.00065 0.00060 0.00056 0.00029 0.00024 0.00020 0.00056 0.00051 0.00047 3.53625 3.54819 3.50508 3.69556 3.58356 2.71904 2.79577 1.93399 2.93620 2.08494 2.94027 2.08611 2.08208 2.08147 2.08284 1.57877 1.97921 1.98395 2.00159 1.87746 1.92187 1.87623 2.00100 1.94553 1.83852 1.89294 1.90614 1.91488 1.94830 1.91129 1.89021 1.84524 1.88533 1.89642 1.94971 1.95886 1.92446 1.87711 1.90546 1.90284 1.89246 1.89322 1.98955 -0.05446 2.13735 -2.15164 -0.31849 -2.40796 1.78746 0.45367 -1.69018 2.50640 -1.87383 2.26550 0.17890 -0.72721 -2.85406 1.35981 1.59183 -0.53502 -2.60434 0.99534 3.03457 -1.13851 3.11507 -1.12888 0.98122 -1.02276 1.01648 3.12658 0.62640 2.67299 -1.43838 2.72724 -1.50935 0.66247 -1.46286 0.58372 2.75555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000274 0.000037 0.002551 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.590175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 6 8 6 7 13 9 10 8 11 12 14 15 1.8712 1.8767 1.8551 1.9556 1.8964 1.439 1.4794 1.0234 1.5535 1.1033 1.5559 1.104 1.1018 1.1014 1.1022 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-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 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 6 6 6 7 4 4 4 5 5 9 5 5 5 8 8 11 4 4 4 7 7 14 1 1 1 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 8 7 13 13 5 9 10 9 10 10 8 11 12 11 12 12 7 14 15 14 15 15 2 3 6 3 6 6 90.4616 113.4 113.6691 114.6793 107.5626 110.1357 107.4661 114.6525 111.4718 105.3536 108.4649 109.2228 109.7103 111.6374 109.5023 108.2884 105.73 108.0222 108.6495 111.7087 112.2347 110.266 107.5669 109.1448 109.0121 108.4317 108.5116 113.9825 -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 = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 8 8 8 6 6 6 7 7 7 13 13 13 6 6 6 13 13 13 4 4 4 5 5 5 10 10 10 5 5 5 11 11 11 12 12 4 4 4 4 4 4 5 5 5 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 6 6 6 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 5 9 10 7 14 15 4 9 10 4 9 10 8 11 12 8 11 12 1 2 3 1 2 3 1 2 3 4 14 15 4 14 15 4 14 -3.1717 122.4221 -123.3096 -18.198 -137.9166 102.4637 26.0332 -96.8237 143.6003 -107.3146 129.8286 10.2525 -41.6698 -163.5489 77.9009 91.1935 -30.6856 -149.2359 57.0103 173.8836 -65.1939 178.4699 -64.6569 56.2657 -58.596 58.2772 179.1998 35.8526 153.1167 -82.4447 156.2426 -86.4933 37.9453 -83.8482 33.4159 -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 0 200.47349999999994 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 2.834225 0.000000 2.844659 2.837479 0.000000 3.453990 4.412886 3.421835 0.000000 4.040867 2.997425 3.209585 2.670132 0.000000 2.731561 2.689816 2.794100 1.849716 1.468361 0.000000 4.843365 4.132924 3.299302 2.686381 1.490897 2.443554 0.000000 4.861427 5.017615 3.712098 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 S 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74385 1.22399 0.97460 1.01092 1.09011 0.89957 1.79300 1.79221 1.80297 0.22788 0.22797 0.22687 0.80244 0.79188 0.93127 0.71885 0.65203 0.91358 0.74385 1.22399 0.97452 1.01112 1.09039 0.89650 1.79833 1.78748 1.80237 0.22742 0.22857 0.22703 0.87103 0.72951 0.92247 0.81735 0.55922 0.90488 0.74385 1.22399 0.97462 1.01055 1.09261 0.89215 1.80198 1.80362 1.78272 0.22683 0.22673 0.22884 0.91954 0.94066 0.67060 0.88167 0.91612 0.48042 0.74104 1.22736 0.97739 1.00864 1.07508 0.84215 1.79105 1.79615 1.80944 0.21214 0.21154 0.20909 0.60586 0.66774 0.84282 0.36022 0.50910 0.82235 1.15940 0.83095 0.83997 0.74480 0.97728 1.07050 0.98505 0.18314 0.28694 0.14097 1.17444 0.81407 0.71662 0.70613 0.85295 0.80052 0.91540 0.08472 0.10959 0.30279 1.17435 0.81427 0.73403 0.60463 0.84431 0.87632 0.90543 0.15577 0.10294 0.18057 1.17429 0.81422 0.72260 0.75930 0.87787 0.85526 0.94350 0.15783 0.10190 0.29093 1.17463 0.81359 0.71928 0.90467 0.86312 0.79715 0.84520 0.19294 0.19742 0.20765 0.49830 0.16480 0.51160 0.24660 0.50791 0.23783 0.50251 0.20811 0.50834 0.21166 0.51187 0.22156 -3.4460 -1.0354 1.2558 3.8110 -76.0360 -86.5885 -78.2214 3.0862 1.1840 -2.3413 4.2459 -6.3065 2.0606 3.0862 1.1840 -2.3413 -85.6043 -6.2661 24.2030 -19.6227 -2.6628 8.0855 -22.7029 -7.2247 7.0028 5.0715 -1378.6927 -686.0611 -421.7775 71.0733 56.4357 69.3342 -28.5585 63.0006 -32.4450 -329.4350 -311.4872 -186.7560 -15.4437 22.0816 29.4887 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.47349999999994 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.023794 0.000000 3.036407 3.027352 0.000000 3.317902 4.582872 3.538014 0.000000 4.135495 3.231919 3.252134 2.755584 0.000000 2.794468 2.790491 2.863155 1.955577 1.438988 0.000000 4.919312 4.431009 3.403602 2.759906 1.479378 2.439292 0.000000 4.920846 5.310771 4.019360 1.896427 2.463205 2.735047 1.555887 0.000000 1.871233 1.876699 1.855093 2.886080 2.519746 1.553543 3.383129 3.868852 0.000000 2.885933 2.875559 3.790707 2.517294 2.109573 1.103315 3.323913 3.492156 2.130371 0.000000 5.965753 5.138030 4.342869 3.734955 2.117233 3.361585 1.103950 2.214988 4.356405 4.097751 0.000000 4.868492 4.380124 2.727549 3.153969 2.121782 2.848514 1.101791 2.186167 3.292692 3.887490 1.787741 0.000000 4.789257 3.640664 4.232353 3.368687 1.023395 2.073748 2.121366 2.976126 3.287341 2.262273 2.331887 2.964590 0.000000 5.433661 6.049192 4.229640 2.470249 3.389937 3.610703 2.213990 1.101450 4.489280 4.459821 2.755061 2.405361 3.999495 0.000000 5.638904 5.966956 5.048425 2.479530 2.931621 3.305254 2.221134 1.102189 4.660013 3.795006 2.471268 3.092191 3.086243 1.808044 0.000000 1.1677106 0.6768965 0.5892367 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= 130 130 130 130 130 MxSgAt= 15 MxSgA2= 15. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 15428 LenC2= 3058 LenP2D= 9546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1988.23537883359 -1988.13837097400 0.097007859594 -1988.30403199260 -0.165661018606 -1988.34340428868 -0.039372296074 -1988.35879513219 -0.015390843518 -1988.36001227711 -0.001217144918 -1988.36017348624 -0.000161209126 -1988.36018248240 -0.000008996168 -1988.36018411058 -0.000001628176 -1988.36049880572 -0.000314695144 -1988.36049925358 -0.000000447854 -1988.36049923084 0.000000022738 -1988.36049927167 -0.000000040834 -1988.36049927248 -0.000000000802 -1988.36049927264 -0.000000000165 -1988.36049927267 -0.000000000029 -1988.36049927267 0.000000000003 -1988.36049927 17 1.983130980950e+03 -6.478458305449e+03 1.625639332224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35574992e+00 -4.07356734e-01 4.94072650e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 17 16 7 6 6 6 6 1 1 1 1 1 1 0.026141446 0.041713138 0.011705881 0.021764630 -0.044456232 0.014404608 -0.023319921 0.001863366 -0.047267770 0.010660587 0.044529118 0.006916600 -0.007507786 0.002636214 0.008159107 -0.002636522 -0.020240137 0.010307469 0.001602100 -0.024959872 -0.014338741 -0.021297973 0.001515498 -0.007288977 -0.007817449 0.000137182 0.018899050 -0.004151869 -0.003899733 -0.013276205 0.004130484 0.002168705 0.001260276 -0.003048956 0.004243408 0.007335955 0.002143278 -0.001579191 0.000973444 0.001828076 -0.002586957 0.000869016 0.001509876 -0.001084505 0.001340287 0.047267770 0.016926175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1988.38356399913 -1988.38357926270 -0.000015263571 -1988.38357762570 0.000001637005 -1988.38357969041 -0.000002064708 -1988.38357969535 -0.000000004943 -1988.38357969868 -0.000000003328 -1988.38357969881 -0.000000000136 -1988.38357969886 -0.000000000041 -1988.38357969885 0.000000000005 -1988.38357970 9 1.982406569211e+03 -6.420057541720e+03 1.596970903030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214711. IVT= 74056 IEndB= 74056 NGot= 939524096 MDV= 898539506 LenX= 898539506 LenY= 898521109 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.720748 -100.719000 -100.715935 -88.087216 -14.027641 -10.076483 -9.997803 -9.952215 -9.938166 -9.199544 -9.197702 -9.194618 -7.687507 -7.026082 -7.024151 -7.021137 -7.011332 -7.011007 -7.009500 -7.009343 -7.006493 -7.006148 -5.711014 -5.706682 -5.696094 -0.888054 -0.843629 -0.761342 -0.757044 -0.718330 -0.700599 -0.608998 -0.561443 -0.529979 -0.502936 -0.440467 -0.436376 -0.424224 -0.420118 -0.384633 -0.376057 -0.352427 -0.335829 -0.307364 -0.299931 -0.295701 -0.284622 -0.274406 -0.272740 -0.261527 -0.218099 -0.200167 -0.087560 -0.056783 -0.040432 -0.013739 0.020202 0.041681 0.094831 0.101422 0.109458 0.117409 0.146833 0.175516 0.182257 0.198134 0.208407 0.259325 0.270581 0.276294 0.288143 0.310969 0.323034 0.340521 0.346997 0.376175 0.380292 0.416878 0.431587 0.463146 0.544863 0.561831 0.573193 0.578360 0.585355 0.628980 0.645466 0.661354 0.673239 0.697413 0.718273 0.731842 0.748137 0.778266 0.785575 0.819131 0.862991 0.915552 0.925212 0.946507 0.963418 0.995395 1.019260 1.066693 1.074799 1.127050 1.147281 1.338832 1.411758 5.139290 5.149440 5.203325 5.856611 5.858941 5.871071 5.881130 5.900315 5.905203 5.908122 5.911106 5.921667 7.369467 8.561866 8.717585 8.741742 22.395148 22.474268 22.558845 22.599692 31.455108 191.608639 217.428790 217.597392 217.626961 137.016888 137.016936 137.016949 121.096318 22.048402 15.961526 15.959396 15.958858 15.957333 21.398189 21.398250 21.398279 18.393649 20.478348 20.478607 20.478557 20.497692 20.498274 20.497857 20.498111 20.497744 20.498311 17.454450 17.460102 17.474482 1.776070 2.259104 3.134692 3.124155 1.749954 1.939226 2.132184 1.639486 2.164411 1.285670 1.310793 1.590482 1.866144 1.685920 1.454604 1.591170 1.367151 1.510782 2.025548 2.308105 2.213725 2.257989 2.493995 2.494714 2.621189 1.856619 1.915896 3.034997 2.545623 2.582541 2.126517 2.206273 1.236210 1.200099 1.615439 1.182855 1.497646 1.392050 1.457344 1.631304 1.326414 1.740843 1.373916 1.391491 1.399722 1.600292 1.840736 2.486582 1.648924 2.055564 2.402116 1.955096 2.513731 2.277369 2.560579 2.367616 2.831832 2.866164 3.009758 3.062428 2.721317 2.898010 3.020923 2.806068 2.824298 3.005390 2.945672 3.206015 3.073171 3.050221 2.993600 3.125021 3.120362 3.200687 3.111619 3.549897 3.364142 3.227153 2.640907 3.207421 3.009249 2.748384 2.840188 3.737998 13.851595 13.894751 13.892841 16.523909 16.522541 16.551202 16.524221 16.518032 16.561914 16.557222 16.545615 16.513593 29.712066 34.729287 34.785114 34.804841 57.406211 57.403458 57.386643 57.382683 80.072987 495.147675 561.629260 561.812526 561.848202 1.982406569211D+03 PT557.100S 2017-11-19T20:19:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S N C C C C H H H H H H 0.175997 0.183950 0.182496 0.290819 -0.218997 -0.477218 -0.392619 -0.697692 -0.715648 0.336897 0.241802 0.254267 0.289382 0.279996 0.266568 0.00000 -10.07648 -9.99780 -9.95222 -9.93817 -9.19954 -9.19770 -9.19462 -7.68751 -7.02608 -7.02415 -7.02114 -7.01133 -7.01101 -7.00950 -7.00934 -7.00649 -7.00615 -5.71101 -5.70668 -5.69609 -0.88805 -0.84363 -0.76134 -0.75704 -0.71833 -0.70060 -0.60900 -0.56144 -0.52998 -0.50294 -0.44047 -0.43638 -0.42422 -0.42012 -0.38463 -0.37606 -0.35243 -0.33583 -0.30736 -0.29993 -0.29570 -0.28462 -0.27441 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0.01180 0.02526 -0.01983 0.01812 0.00048 -0.03729 0.02974 -0.03277 -0.06481 0.08330 0.02215 0.06078 0.01355 -0.11482 0.09280 0.09437 0.04397 -0.01228 0.01575 0.00370 0.01313 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 S 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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 S 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 0.74387 1.22397 0.97482 1.01130 1.09392 0.90900 1.79564 1.78830 1.80264 0.22795 0.22874 0.22720 0.83217 0.73645 0.92349 0.80929 0.63645 0.93325 0.74387 1.22397 0.97479 1.01136 1.09286 0.90994 1.79706 1.78889 1.80066 0.22787 0.22877 0.22752 0.84996 0.74310 0.89643 0.83828 0.65651 0.89979 0.74387 1.22397 0.97490 1.01081 1.09566 0.90667 1.80189 1.80292 1.78186 0.22720 0.22716 0.22934 0.91407 0.92749 0.65353 0.91814 0.93026 0.53545 0.74109 1.22728 0.97854 1.00811 1.08142 0.86681 1.78935 1.79370 1.81073 0.21280 0.21240 0.20932 0.57723 0.62903 0.85355 0.37778 0.52543 0.89172 1.15926 0.83114 0.83032 0.70915 0.98532 1.08094 1.00480 0.17951 0.28318 0.16523 1.17449 0.81411 0.72054 0.69288 0.83663 0.78622 0.92216 0.03996 0.12929 0.27962 1.17436 0.81426 0.73663 0.60779 0.84222 0.87324 0.90855 0.15195 0.10200 0.16615 1.17438 0.81421 0.72263 0.76501 0.84657 0.83663 0.94742 0.15438 0.10792 0.29311 1.17505 0.81348 0.73413 0.91012 0.82234 0.73225 0.78037 0.14863 0.18620 0.18087 0.50793 0.16577 0.51386 0.24544 0.51221 0.23214 0.49982 0.20345 0.50836 0.22115 0.51199 0.22873 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S N C C C C H H H H H H 0.101557 0.088393 0.094796 0.213704 -0.228850 -0.395882 -0.377148 -0.662282 -0.483437 0.326298 0.240701 0.255645 0.296737 0.270492 0.259276 0.00000 -1.51131600e+00 -5.39534102e-01 6.25428230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8414 -1.3714 1.5897 4.3777 -76.5059 -85.9094 -78.4642 3.4949 0.8282 -2.4872 3.7873 -5.6163 1.8290 3.4949 0.8282 -2.4872 -101.0825 -5.3535 26.4906 -24.7736 -2.2502 8.6930 -28.7202 -7.8021 9.3626 4.4977 -1481.9565 -749.1651 -432.4755 85.2490 38.7998 89.1657 -27.1979 38.5632 -23.5979 -354.5262 -326.4069 -199.1389 -14.7500 15.9195 32.9353 0 -1988.3835797 3.071E-9 7.811E-5 2.8157598,-4.1755524,1.3597926,2.5983633,0.6157813,-1.8491446 C01 [X(C4H6Cl3N1S1)] -1.511316 -0.5395341 0.6254282 @ 0.000055358 -0.000002638 0.000015404 0.000119747 -0.000246710 0.000086965 0.000010217 -0.000026431 0.000048732 0.000024634 0.000000466 -0.000021815 0.000082913 0.000034748 0.000018313 -0.000127011 -0.000054480 0.000059105 -0.000001933 -0.000025008 -0.000051615 -0.000020030 0.000049557 0.000033487 -0.000173214 0.000224054 -0.000239433 0.000028500 -0.000052370 -0.000015193 -0.000003468 0.000036264 0.000027522 -0.000012414 0.000015168 0.000007618 -0.000010235 -0.000003099 0.000008082 0.000011065 0.000024913 0.000011413 0.000015870 0.000025566 0.000011413 200.47349999999994 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000211343 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H6Cl3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.47349999999994 0 1 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21934.inp" -scrdir="/scratch/" chk=000211343-Freq.chk nprocshared=4 mem=7GB #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 000211343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 35 32 14 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 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 (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| 0.000308 0.000103 0.029560 0.009478 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.431699e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.2964765886 134 288 134 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.47349999999994 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 0.000000 3.023794 0.000000 3.036407 3.027352 0.000000 3.317903 4.582872 3.538015 0.000000 4.135495 3.231919 3.252135 2.755584 0.000000 2.794468 2.790491 2.863155 1.955578 1.438988 0.000000 4.919312 4.431009 3.403602 2.759905 1.479378 2.439292 0.000000 4.920847 5.310772 4.019360 1.896427 2.463205 2.735047 1.555887 0.000000 1.871233 1.876699 1.855093 2.886081 2.519746 1.553543 3.383128 3.868852 0.000000 2.885933 2.875559 3.790707 2.517294 2.109573 1.103316 3.323913 3.492156 2.130371 0.000000 5.965753 5.138030 4.342870 3.734955 2.117233 3.361585 1.103951 2.214988 4.356405 4.097751 0.000000 4.868492 4.380124 2.727549 3.153969 2.121782 2.848514 1.101791 2.186167 3.292692 3.887490 1.787741 0.000000 4.789257 3.640665 4.232353 3.368687 1.023395 2.073748 2.121366 2.976126 3.287341 2.262273 2.331887 2.964590 0.000000 5.433662 6.049192 4.229641 2.470249 3.389937 3.610702 2.213990 1.101450 4.489281 4.459821 2.755061 2.405360 3.999494 0.000000 5.638904 5.966956 5.048425 2.479529 2.931621 3.305254 2.221134 1.102188 4.660012 3.795006 2.471268 3.092190 3.086243 1.808043 0.000000 C4H6Cl3NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.47349999999994 AuxInfo=1/0/N:7,8,6,9,1,2,3,5,4/E:(5,6,7)/rA:15ClClClSNCCCCHHHHHH/rB:;;;;s4s5;s5;s4s7;s1s2s3s6;s6;s7;s7;s5;s8;s8;/rC:;;;;;;;;;;;;;;; 1.1677106 0.6768964 0.5892366 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= 15428 LenC2= 3058 LenP2D= 9546. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.04D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -1988.25038025203 -1987.88036273444 0.370017517587 -1988.30674887898 -0.426386144533 -1988.35624542896 -0.049496549984 -1988.37945028084 -0.023204851886 -1988.38227593692 -0.002825656073 -1988.38338494555 -0.001109008634 -1988.38342635295 -0.000041407397 -1988.38343754150 -0.000011188555 -1988.38343795501 -0.000000413506 -1988.38358178476 -0.000143829751 -1988.38358210938 -0.000000324622 -1988.38358204716 0.000000062219 -1988.38358214181 -0.000000094645 -1988.38358214331 -0.000000001499 -1988.38358214347 -0.000000000162 -1988.38358214346 0.000000000013 -1988.38358214349 -0.000000000033 -1988.38358214 18 1.982406748517e+03 -6.420057945139e+03 1.596971137891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214927. IVT= 74272 IEndB= 74272 NGot= 939524096 MDV= 898539290 LenX= 898539290 LenY= 898520893 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42145395. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 8.88D-15 2.08D-09 XBig12= 1.77D+02 5.33D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 8.88D-15 2.08D-09 XBig12= 3.92D+01 9.85D-01. 45 vectors produced by pass 2 Test12= 8.88D-15 2.08D-09 XBig12= 4.09D-01 1.12D-01. 45 vectors produced by pass 3 Test12= 8.88D-15 2.08D-09 XBig12= 5.92D-04 2.92D-03. 37 vectors produced by pass 4 Test12= 8.88D-15 2.08D-09 XBig12= 1.92D-07 5.17D-05. 5 vectors produced by pass 5 Test12= 8.88D-15 2.08D-09 XBig12= 1.51D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 8.88D-15 2.08D-09 XBig12= 1.82D-15 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 225 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.500 -0.237 98.890 10.271 1.392 76.532 175.185 4.001 205.478 31.728 5.657 141.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT369.700S 2017-11-19T20:20:42.000+01:00 -100.72074 -100.71899 -100.71593 -88.08721 -14.02765 -10.07648 -9.99780 -9.95222 -9.93817 -9.19954 -9.19770 -9.19461 -7.68750 -7.02607 -7.02415 -7.02113 -7.01132 -7.01100 -7.00949 -7.00934 -7.00649 -7.00614 -5.71101 -5.70667 -5.69608 -0.88806 -0.84363 -0.76134 -0.75704 -0.71833 -0.70060 -0.60900 -0.56144 -0.52998 -0.50294 -0.44047 -0.43637 -0.42422 -0.42012 -0.38464 -0.37606 -0.35243 -0.33583 -0.30736 -0.29993 -0.29570 -0.28462 -0.27440 -0.27274 -0.26152 -0.21810 -0.20016 -0.08756 -0.05678 -0.04043 -0.01374 0.02020 0.04168 0.09483 0.10141 0.10945 0.11742 0.14683 0.17552 0.18226 0.19814 0.20841 0.25932 0.27058 0.27629 0.28813 0.31096 0.32304 0.34059 0.34699 0.37617 0.38028 0.41687 0.43160 0.46313 0.54486 0.56184 0.57323 0.57837 0.58533 0.62899 0.64547 0.66137 0.67323 0.69743 0.71824 0.73182 0.74814 0.77828 0.78556 0.81912 0.86298 0.91555 0.92522 0.94653 0.96342 0.99539 1.01925 1.06668 1.07480 1.12704 1.14728 1.33885 1.41176 5.13931 5.14941 5.20334 5.85660 5.85890 5.87106 5.88109 5.90028 5.90520 5.90812 5.91111 5.92168 7.36947 8.56187 8.71759 8.74175 22.39515 22.47426 22.55885 22.59968 31.45510 191.60865 217.42880 217.59740 217.62697 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl S N C C C C H H H H H H 0.101616 0.088385 0.094747 0.213609 -0.228897 -0.395596 -0.377225 -0.662322 -0.483501 0.326261 0.240730 0.255648 0.296751 0.270499 0.259295 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Cl S N C C C C 0.101616 0.088385 0.094747 0.213609 0.067854 -0.069335 0.119153 -0.132528 -0.483501 0.00000 1.41381606e+00 -7.85280225e-01 -5.92159521e-01 1.08499621e+02 -2.37162418e-01 9.88899745e+01 1.02705611e+01 1.39244155e+00 7.65318090e+01 -11.8520 -0.0030 -0.0027 0.0010 9.8360 17.1281 70.5372 98.4847 131.0411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.2000 98.4208 131.0334 168.9680 207.4483 220.2030 254.1145 268.3242 325.4929 371.6731 464.3307 479.3944 536.4562 605.4736 651.8012 665.2288 711.9299 769.6075 866.1229 918.7424 939.9404 1010.2851 1022.5458 1122.4688 1158.0229 1188.5511 1209.1426 1269.5162 1334.5663 1357.7526 1442.5964 1454.9457 1472.0379 3027.2592 3034.2516 3063.1028 3091.0748 3117.5520 3523.1264 6.0372 3.7357 14.0626 10.3676 17.6167 4.0944 4.0214 11.8665 10.6969 6.7200 2.3340 4.4832 4.8678 3.4482 3.6848 6.6706 8.2361 3.5620 1.6955 3.0646 3.2896 1.9512 2.0790 1.1609 1.4991 3.9505 1.2936 1.1915 1.1749 1.2837 1.1764 1.1016 1.0823 1.0579 1.0603 1.0862 1.1054 1.1090 1.0770 0.0175 0.0213 0.1423 0.1744 0.4467 0.1170 0.1530 0.5034 0.6677 0.5469 0.2965 0.6071 0.8254 0.7448 0.9223 1.7392 2.4595 1.2430 0.7494 1.5241 1.7124 1.1734 1.2808 0.8618 1.1845 3.2880 1.1143 1.1314 1.2329 1.3943 1.4425 1.3739 1.3818 5.7121 5.7515 6.0044 6.2227 6.3503 7.8765 0.3946 1.6771 0.3253 0.7941 0.5452 1.0012 2.9617 2.2489 0.1614 2.0134 29.0241 31.0886 4.0731 162.5142 1.6832 144.2288 92.8775 83.8392 2.4518 20.1347 15.4353 2.2470 5.6781 2.9568 0.8643 33.0529 9.0012 12.4418 0.7833 6.5800 9.9090 5.9410 9.6134 18.4900 52.7248 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