Gaussian 09 GINC-KIMIK2064 CBGUSER 000250909 EM64L-G09RevD.01 10-Feb-2018 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 229.06599999999992 0 1 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5359.inp" -scrdir="/scratch/" chk=000250909.chk nprocshared=4 mem=3GB #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 000250909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 13 13 13 11 12 8 13 7 8 9 7 11 8 12 10 11 14 12 15 16 17 18 1.6861 1.7139 1.7537 1.7956 1.4608 1.4018 1.4091 1.3499 1.4001 1.3238 1.397 1.4281 1.3952 1.0741 1.3715 1.0927 1.101 1.101 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 8 7 8 4 4 5 3 3 4 4 4 11 7 7 12 1 1 5 2 2 6 3 3 3 16 16 17 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 9 9 11 12 5 10 10 4 6 6 11 14 14 12 15 15 5 9 9 6 10 10 16 17 18 17 18 18 103.7316 119.8205 106.9249 133.2546 105.9375 118.9695 109.5975 117.1899 133.2127 116.5433 121.6535 121.8031 104.983 124.4801 130.5369 117.9277 118.4823 123.59 121.5897 125.8532 112.5571 115.0004 120.7103 124.2893 112.1687 112.1684 108.0572 106.905 108.727 108.7236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 13 13 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 11 11 7 7 12 12 8 8 4 4 5 5 4 4 14 14 7 7 15 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 11 11 8 8 12 12 10 10 10 10 11 11 11 11 12 12 12 12 4 6 16 17 18 5 10 5 10 3 6 3 6 11 14 11 14 4 10 1 9 3 4 2 10 12 15 12 15 1 5 1 5 2 6 2 6 -179.9785 0.0216 60.2128 -60.1238 -179.9533 -179.9915 0.0067 -0.0034 179.9948 179.9974 -0.0028 0.013 -179.9872 0.0008 179.9895 179.9867 -0.0246 0.0044 -179.9934 179.9958 -0.004 179.9965 -0.0033 -179.9949 0.0057 -0.0045 179.9991 179.9932 -0.0033 -179.9979 0.0019 0.0143 -179.9858 179.999 -0.0016 -0.0047 179.9947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 5050 NPrTT= 24595 LenC2= 4432 LenP2D= 14441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.69D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00983 0.01405 0.01543 0.01627 0.01767 0.01850 0.01960 0.02012 0.02035 0.02056 0.02213 0.02312 0.10042 0.10477 0.11466 0.15994 0.16000 0.16000 0.16111 0.19027 0.23867 0.24053 0.24732 0.25000 0.25000 0.25000 0.25161 0.25520 0.26187 0.28716 0.31523 0.33477 0.33573 0.33748 0.33907 0.34547 0.36365 0.37088 0.40412 0.41542 0.43429 0.43521 0.44949 0.45864 0.49992 0.55080 0.59918 RFO step: Lambda=-8.25824434D-06. 1 2 3 0.00100375 0.00000104 0.00000000 0.00000118 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D37 3.37198 3.42764 3.42526 3.55248 2.73595 2.63652 2.64779 2.56015 2.60972 2.50831 2.58474 2.68741 2.64641 2.04921 2.63109 2.05896 2.07503 2.07506 2.08012 1.73139 2.09634 1.86639 2.32045 1.83010 2.08786 1.92549 2.05759 2.30011 2.03630 2.13261 2.11428 1.81995 2.15961 2.30363 2.03660 2.09354 2.15304 2.11647 2.18387 1.98285 2.02163 2.08784 2.17371 1.91064 1.91094 1.83510 1.92280 1.94110 1.94114 -3.14068 0.00092 1.05196 -1.05756 3.13869 3.14103 -0.00011 -0.00009 -3.14122 -3.14155 0.00004 -0.00058 3.14101 0.00008 -3.14120 -3.14096 0.00095 0.00006 3.14111 3.14141 -0.00001 -3.14158 0.00002 -3.14135 -0.00001 0.00011 3.14156 -3.14090 0.00054 -3.14145 -0.00004 -0.00021 3.14120 3.14127 -0.00006 -0.00017 -3.14150 -0.00078 0.00003 -0.00113 0.00038 0.00042 0.00005 0.00000 0.00005 -0.00059 0.00022 -0.00058 -0.00013 0.00002 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00009 0.00008 -0.00006 -0.00002 -0.00008 0.00005 -0.00007 -0.00010 0.00017 0.00008 0.00015 -0.00023 -0.00021 0.00005 0.00015 -0.00012 0.00002 0.00010 0.00010 -0.00051 0.00041 0.00014 -0.00045 0.00032 -0.00015 -0.00014 -0.00010 0.00010 0.00014 0.00013 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00086 0.00172 -0.00049 0.00285 0.00055 0.00003 0.00101 0.00121 -0.00103 0.00004 -0.00121 0.00052 0.00001 -0.00059 -0.00003 -0.00030 -0.00028 -0.00028 -0.00053 0.00015 -0.00007 0.00000 0.00007 0.00060 0.00035 -0.00075 0.00021 0.00054 0.00027 0.00014 -0.00041 -0.00003 -0.00010 0.00014 -0.00083 0.00057 0.00025 0.00070 -0.00089 0.00019 0.00076 -0.00150 0.00074 -0.00101 -0.00098 -0.00030 0.00078 0.00070 0.00069 0.00018 0.00011 -0.00038 -0.00010 -0.00025 0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00008 0.00001 0.00006 -0.00004 0.00002 0.00002 0.00004 -0.00006 -0.00001 0.00002 -0.00005 -0.00003 0.00003 -0.00002 0.00002 -0.00005 0.00000 0.00005 0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00002 -0.00004 -0.00231 -0.00017 -0.00386 0.00072 0.00120 0.00012 -0.00058 -0.00059 -0.00121 0.00047 -0.00105 -0.00072 0.00002 0.00025 0.00014 0.00014 0.00018 0.00017 0.00005 -0.00002 0.00061 -0.00007 -0.00054 -0.00099 -0.00002 0.00035 -0.00049 0.00015 0.00013 0.00064 -0.00077 -0.00101 0.00008 0.00093 -0.00021 -0.00023 0.00044 0.00016 -0.00188 0.00172 0.00040 -0.00128 0.00089 -0.00073 -0.00069 -0.00076 0.00037 0.00085 0.00085 -0.00035 0.00004 -0.00036 0.00008 -0.00015 0.00011 0.00000 0.00013 0.00002 0.00026 -0.00012 0.00024 -0.00014 -0.00009 -0.00013 -0.00007 -0.00011 -0.00011 0.00002 0.00023 0.00005 -0.00019 0.00022 0.00002 -0.00021 0.00001 -0.00003 -0.00013 -0.00017 -0.00016 0.00003 -0.00012 0.00007 -0.00015 0.00009 -0.00011 0.00013 -0.00146 0.00155 -0.00435 0.00357 0.00175 0.00015 0.00043 0.00062 -0.00224 0.00050 -0.00225 -0.00019 0.00003 -0.00034 0.00011 -0.00016 -0.00011 -0.00011 -0.00048 0.00013 0.00054 -0.00007 -0.00047 -0.00039 0.00033 -0.00041 -0.00028 0.00069 0.00040 0.00077 -0.00118 -0.00104 -0.00002 0.00106 -0.00104 0.00034 0.00070 0.00085 -0.00277 0.00191 0.00115 -0.00278 0.00163 -0.00174 -0.00167 -0.00106 0.00115 0.00155 0.00154 -0.00017 0.00015 -0.00074 -0.00002 -0.00040 0.00013 0.00000 0.00012 -0.00002 0.00023 -0.00008 0.00025 -0.00006 -0.00009 -0.00007 -0.00011 -0.00009 -0.00009 0.00007 0.00017 0.00003 -0.00016 0.00017 0.00000 -0.00018 -0.00001 0.00000 -0.00017 -0.00017 -0.00011 0.00004 -0.00013 0.00002 -0.00009 0.00009 -0.00009 0.00009 3.37052 3.42919 3.42091 3.55605 2.73769 2.63667 2.64822 2.56077 2.60748 2.50881 2.58248 2.68721 2.64644 2.04887 2.63121 2.05881 2.07493 2.07495 2.07964 1.73152 2.09688 1.86632 2.31998 1.82971 2.08819 1.92508 2.05730 2.30080 2.03670 2.13338 2.11310 1.81891 2.15959 2.30469 2.03556 2.09389 2.15374 2.11732 2.18110 1.98476 2.02279 2.08506 2.17534 1.90890 1.90927 1.83404 1.92395 1.94264 1.94269 -3.14084 0.00107 1.05123 -1.05759 3.13829 3.14116 -0.00010 0.00003 -3.14124 -3.14132 -0.00005 -0.00033 3.14095 -0.00001 -3.14127 -3.14107 0.00086 -0.00003 3.14118 3.14158 0.00002 3.14145 0.00019 -3.14135 -0.00019 0.00011 3.14155 -3.14108 0.00037 -3.14156 0.00000 -0.00034 3.14121 3.14119 0.00004 -0.00025 -3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001125 0.000217 0.003730 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.840220e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 6 6 7 9 9 10 10 13 13 13 11 12 8 13 7 8 9 7 11 8 12 10 11 14 12 15 16 17 18 1.7844 1.8138 1.8126 1.8799 1.4478 1.3952 1.4012 1.3548 1.381 1.3273 1.3678 1.4221 1.4004 1.0844 1.3923 1.0896 1.0981 1.0981 1.1008 -DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0006|-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 = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 8 7 7 8 7 8 4 4 5 3 3 4 4 4 11 7 7 12 1 1 5 2 2 6 3 3 3 16 16 17 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 8 9 9 11 12 5 10 10 4 6 6 11 14 14 12 15 15 5 9 9 6 10 10 16 17 18 17 18 18 99.2015 120.1114 106.9366 132.9521 104.8569 119.6256 110.3222 117.891 131.7868 116.6713 122.1893 121.1393 104.2756 123.7363 131.9881 116.6885 119.9513 123.3602 121.2647 125.1265 113.6088 115.8311 119.6247 124.5442 109.4717 109.4887 105.1435 110.1684 111.2166 111.2193 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 13 8 8 8 8 8 9 9 7 7 9 9 7 7 8 8 11 11 7 7 12 12 8 8 4 4 5 5 4 4 14 14 7 7 15 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 7 7 11 11 8 8 12 12 10 10 10 10 11 11 11 11 12 12 12 4 6 16 17 18 5 10 5 10 3 6 3 6 11 14 11 14 4 10 1 9 3 4 2 10 12 15 12 15 1 5 1 5 2 6 2 -179.9475 0.0528 60.2731 -60.5939 179.8336 179.9677 -0.006 -0.0051 -179.9788 -179.9975 0.0022 -0.0331 179.9666 0.0043 -179.9775 -179.9636 0.0546 0.0035 179.9724 179.9893 -0.0007 180.0009 0.0012 -179.9861 -0.0006 0.0064 179.9979 -179.9606 0.0309 -179.992 -0.0024 -0.0123 179.9773 179.9816 -0.0033 -0.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 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1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74382 1.22403 0.97461 1.00895 1.09970 0.89628 1.78286 1.80386 1.80217 0.22801 0.22645 0.22724 0.68081 0.94648 0.91764 0.50520 0.92944 0.93541 0.74383 1.22402 0.97462 1.00942 1.09485 0.91093 1.78860 1.79812 1.80199 0.22776 0.22700 0.22745 0.75139 0.87207 0.91300 0.63119 0.81627 0.94619 0.74102 1.22739 0.97703 1.00798 1.08905 0.79195 1.79551 1.79215 1.80987 0.21036 0.21148 0.20889 0.67583 0.62570 0.84878 0.42200 0.35720 0.88812 1.15927 0.83094 0.83807 0.71242 0.98845 0.99227 1.09365 0.07356 0.13581 0.39994 1.15980 0.83028 0.88718 0.76893 0.92705 1.07898 0.90549 -0.05098 0.20196 0.29079 1.15965 0.83040 0.87674 0.72477 1.10741 0.93967 0.91213 0.19124 -0.12163 0.29819 1.17445 0.81405 0.78174 0.27417 0.92111 0.77902 0.84637 -0.01831 -0.02897 0.20499 1.17431 0.81435 0.77095 0.48420 0.84037 0.91122 0.83975 0.19823 -0.01035 0.22323 1.17426 0.81429 0.75395 0.40672 0.77718 0.96296 0.88523 -0.00603 0.13367 0.24541 1.17427 0.81416 0.74771 0.49647 0.88426 0.95832 0.81384 -0.07024 0.18091 0.21408 1.17430 0.81415 0.76200 0.54967 0.84556 0.88981 0.86847 -0.04301 0.16670 0.24645 1.17431 0.81415 0.76053 0.53048 0.87758 0.85643 0.85648 0.06490 0.04481 0.24768 1.17418 0.81434 0.72823 0.81379 0.80578 0.95907 0.97505 0.10058 0.21124 0.26249 0.50976 0.19136 0.50314 0.21999 0.50293 0.20561 0.50290 0.20560 0.50374 0.23805 -2.2092 3.4081 -0.4589 4.0874 -101.2097 -88.6241 -97.1714 -1.4992 -0.1350 -1.0840 -5.5413 7.0443 -1.5030 -1.4992 -0.1350 -1.0840 -35.1218 1.0925 35.5196 -36.7071 34.4386 8.6291 -8.5406 -7.0877 5.7511 7.1163 -3357.0065 -1605.4050 -175.9087 -14.2717 -197.7047 -51.9730 27.2882 -201.1325 47.6582 -798.3171 -589.8296 -330.0306 5.8535 -52.4413 -4.6225 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.967237 0.000000 6.012323 5.441800 0.000000 3.952794 4.536537 2.739020 0.000000 2.765680 5.308690 5.021301 2.300858 0.000000 6.292589 2.706064 2.758726 2.371428 4.144533 0.000000 3.883528 4.083925 4.106594 1.447800 1.354774 2.810325 0.000000 5.303882 3.960318 1.812569 1.395185 3.604513 1.327340 2.463618 0.000000 2.832098 5.920641 3.218837 1.401151 2.327535 3.727166 2.289379 2.563943 0.000000 5.242798 2.779430 4.625022 2.458627 2.534858 2.443176 1.422116 2.813438 3.619745 0.000000 1.784373 6.235304 4.571035 2.211808 1.381003 4.517606 2.168415 3.595977 1.400418 3.576880 0.000000 6.250324 1.813828 4.028619 2.724961 3.712814 1.367784 2.395742 2.329719 4.106828 1.392315 4.487466 0.000000 7.786909 5.112550 1.879890 4.138791 6.409373 2.913817 5.261442 2.812318 4.956792 5.305251 6.225039 4.261233 0.000000 3.219552 6.689405 2.950100 2.196997 3.386366 4.256009 3.333285 2.956464 1.084394 4.597955 2.273523 4.892903 4.817427 0.000000 5.629457 2.964023 5.714577 3.454280 2.869620 3.435777 2.180994 3.902864 4.470307 1.089556 4.138085 2.189539 6.337466 5.505228 0.000000 8.060805 4.702281 2.473036 4.316114 6.492835 2.796292 5.288053 2.977620 5.260236 5.166057 6.443942 4.039339 1.098060 5.241661 6.144337 0.000000 8.063187 4.706732 2.473279 4.319450 6.496522 2.800611 5.292162 2.980908 5.262586 5.170748 6.446776 4.044070 1.098072 5.243139 6.149164 1.800816 0.000000 8.421828 6.182492 2.413875 5.004672 7.303317 4.005541 6.227697 3.764420 5.631876 6.370988 6.971609 5.358925 1.100751 5.301202 7.416086 1.814449 1.814488 0.000000 0.7543513 0.3390724 0.2342799 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= 154 155 155 155 155 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 5050 NPrTT= 24595 LenC2= 4422 LenP2D= 14378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.79D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 155 155 155 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1751.09703866455 -1751.03407678815 0.062961876400 -1751.26431838868 -0.230241600522 -1751.25878333843 0.005535050242 -1751.32702009471 -0.068236756273 -1751.33015088211 -0.003130787404 -1751.33028316466 -0.000132282545 -1751.33031041990 -0.000027255239 -1751.33031395273 -0.000003532835 -1751.33048526645 -0.000171313721 -1751.33048524426 0.000000022191 -1751.33048518752 0.000000056737 -1751.33048565373 -0.000000466209 -1751.33048567781 -0.000000024078 -1751.33048567875 -0.000000000937 -1751.33048567883 -0.000000000081 -1751.33048567886 -0.000000000028 -1751.33048567886 -0.000000000004 -1751.33048568 18 1.746303542289e+03 -6.202447110122e+03 1.673691466801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.69171439e-01 1.34085762e+00 -1.80537619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.048013624 0.002340084 0.005903287 -0.037202708 -0.023693444 -0.003422043 0.030000852 0.024760397 0.002415736 0.000936331 -0.003175720 0.000309256 0.003325630 0.000595678 0.000384952 0.000056022 -0.015370556 0.000806308 0.000180447 0.013193043 -0.000658792 0.004024423 -0.018041451 0.001474330 -0.008167769 -0.007839038 -0.000623216 0.022465505 -0.008295560 0.003261137 -0.051470650 -0.012229883 -0.005827846 0.015561157 0.039735504 -0.000138040 -0.034938030 -0.002227178 -0.004271748 -0.000719300 0.007976099 -0.000501212 -0.001171378 0.001404714 -0.000223556 0.002401934 -0.000436276 0.001420936 0.002683325 -0.000547022 -0.000720323 0.004020587 0.001850609 0.000410836 0.051470650 0.015701850 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1751.34387183438 -1751.34390525866 -0.000033424283 -1751.34389753074 0.000007727926 -1751.34391188570 -0.000014354964 -1751.34391239165 -0.000000505949 -1751.34391240294 -0.000000011287 -1751.34391242440 -0.000000021466 -1751.34391242462 -0.000000000215 -1751.34391242473 -0.000000000115 -1751.34391242473 0.000000000001 -1751.34391242476 -0.000000000025 -1751.34391242 11 1.745839362466e+03 -6.177065669814e+03 1.661233737961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 402653184 MDV= 311014728 LenX= 311014728 LenY= 310987391 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722411 -100.719567 -88.136244 -14.115725 -14.045149 -14.023157 -10.043526 -10.020532 -10.008867 -10.004470 -9.969657 -9.952162 -9.947868 -9.201320 -9.198549 -7.737456 -7.027560 -7.024561 -7.013161 -7.012546 -7.010653 -7.009896 -5.760929 -5.755093 -5.746967 -0.997981 -0.926837 -0.862277 -0.807136 -0.793937 -0.764225 -0.743156 -0.701605 -0.649140 -0.610370 -0.596366 -0.567602 -0.532083 -0.478063 -0.464217 -0.459849 -0.443500 -0.431945 -0.408331 -0.407606 -0.394946 -0.384774 -0.382700 -0.348684 -0.333191 -0.317260 -0.287594 -0.287299 -0.284599 -0.265416 -0.256627 -0.255927 -0.246654 -0.213439 -0.097811 -0.075433 -0.042285 -0.026208 -0.017108 -0.009246 -0.004514 0.043651 0.081979 0.091468 0.111848 0.117439 0.135005 0.142732 0.149466 0.158735 0.167104 0.181544 0.209726 0.228987 0.231641 0.234951 0.258244 0.275024 0.279714 0.288319 0.298849 0.301574 0.317584 0.328899 0.344419 0.346046 0.352092 0.360514 0.362350 0.379928 0.404261 0.415785 0.421751 0.455640 0.458963 0.487561 0.512613 0.534372 0.542566 0.552109 0.562238 0.586280 0.593818 0.610929 0.619884 0.655972 0.669570 0.682601 0.688552 0.692759 0.694079 0.711199 0.732173 0.760495 0.786498 0.791835 0.833593 0.865000 0.894387 0.935837 0.965008 0.969156 0.983822 1.007216 1.049016 1.072609 1.094972 1.162418 1.179537 1.267876 1.285244 1.321183 1.413006 1.490386 5.081845 5.101978 5.198527 5.860134 5.861749 5.879718 5.882987 5.886544 5.893321 7.377961 8.802229 8.868687 22.297253 22.377154 22.407809 22.486009 22.520902 22.603361 22.658168 31.411386 31.496312 31.535794 191.632872 217.704485 217.783893 137.016817 137.016823 121.096086 22.043880 22.044681 22.046245 15.957239 15.957254 15.954903 15.956044 15.955387 15.953903 15.956045 21.398320 21.398140 18.392448 20.478478 20.478683 20.497965 20.498504 20.497513 20.498145 17.452029 17.461041 17.472787 1.813756 1.900798 2.143953 2.412308 2.648414 2.262310 1.984363 2.064582 1.727081 1.987886 2.106744 1.770445 1.653142 1.817170 1.470255 1.186425 1.477967 1.783858 1.035032 1.969720 1.557454 1.301785 1.740433 1.481619 1.912016 1.772840 2.384503 2.068840 2.437364 2.076822 1.959031 1.980212 1.864635 1.686557 1.815293 1.913634 2.376708 2.520060 2.919042 1.937990 2.608452 2.088454 1.587318 1.509802 1.591843 1.979257 1.826986 0.948780 1.174366 1.471142 1.682408 1.613952 1.182253 1.564691 1.375811 1.729214 1.450557 1.715118 1.363241 1.910619 1.725049 1.394686 1.763917 1.931350 2.003141 2.605085 1.450514 1.466609 2.049336 2.633297 1.797517 2.744978 1.572246 2.781983 2.586235 2.633904 3.286914 2.762778 3.256155 2.333228 2.324107 1.988121 2.660701 2.314841 2.707075 2.506765 2.292432 3.113336 3.084918 2.956201 2.638380 2.903599 2.758606 2.849458 2.685843 2.656052 2.671343 2.941877 2.763276 2.790022 2.861721 2.881117 2.751585 3.009983 2.532075 2.738141 3.611806 3.549852 2.791852 3.189933 3.030758 3.705548 4.071385 4.256928 13.838175 13.884371 13.876128 16.517638 16.515823 16.515839 16.519200 16.580842 16.578678 29.770160 34.863974 34.909513 57.399788 57.401785 57.404288 57.399260 57.392669 57.393896 57.391466 80.073995 80.069437 80.068509 495.228860 561.933494 562.022598 1.745839362466D+03 PT450.700S 2018-02-10T00:31:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S N N N C C C C C C C H H H H H 0.067032 0.041285 0.319690 -0.224371 0.000523 0.081436 0.251384 -0.246249 -0.147639 -0.213788 -0.274106 -0.227360 -0.844762 0.298884 0.276871 0.291459 0.291502 0.258208 0.00000 -14.02316 -10.04353 -10.02053 -10.00887 -10.00447 -9.96966 -9.95216 -9.94787 -9.20132 -9.19855 -7.73746 -7.02756 -7.02456 -7.01316 -7.01255 -7.01065 -7.00990 -5.76093 -5.75509 -5.74697 -0.99798 -0.92684 -0.86228 -0.80714 -0.79394 -0.76423 -0.74316 -0.70160 -0.64914 -0.61037 -0.59637 -0.56760 -0.53208 -0.47806 -0.46422 -0.45985 -0.44350 -0.43195 -0.40833 -0.40761 -0.39495 -0.38477 -0.38270 -0.34868 -0.33319 -0.31726 -0.28759 -0.28730 -0.28460 -0.26542 -0.25663 -0.25593 -0.24665 -0.21344 -0.09781 -0.07543 -0.04229 -0.02621 -0.01711 -0.00925 -0.00451 0.04365 0.08198 0.09147 0.11185 0.11744 0.13501 0.14273 0.14947 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0.02580 -0.87539 0.01466 -0.00181 0.01500 -0.31582 -0.32289 0.26301 0.04901 -0.21849 -0.00036 0.00088 0.23971 -0.04690 0.00017 -0.10469 0.76682 -0.00013 0.00024 0.00086 -0.16528 -0.40790 -0.13182 0.27752 0.15134 -0.54031 -0.18511 0.25850 -1.15936 0.32638 -0.62564 0.22927 0.33865 0.79655 0.54580 -0.00946 1.88456 0.62899 0.34928 1.66298 0.25177 0.14061 -0.06397 0.59195 0.31259 0.00016 -0.02036 -0.00418 0.00002 -0.00003 -0.00435 0.01393 0.00231 -0.00778 0.07566 -0.07581 0.02286 -0.01619 -0.00647 0.00036 0.00337 -0.12161 -0.01767 -0.00280 -0.02188 0.04944 0.01950 0.01566 -0.01482 0.00453 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 S 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74384 1.22400 0.97500 1.00924 1.09917 0.90990 1.78127 1.80372 1.80230 0.22871 0.22686 0.22756 0.65284 0.93989 0.91525 0.54928 0.95049 0.95550 0.74385 1.22400 0.97492 1.00980 1.09481 0.91688 1.78760 1.79751 1.80213 0.22837 0.22750 0.22777 0.73172 0.85886 0.91095 0.66710 0.84181 0.96609 0.74107 1.22732 0.97808 1.00745 1.09218 0.82612 1.79424 1.79073 1.81002 0.21099 0.21203 0.20920 0.65266 0.60189 0.84591 0.45238 0.37824 0.90976 1.15925 0.83094 0.83991 0.70259 0.99698 0.99736 1.08995 0.07338 0.12097 0.39727 1.15979 0.83027 0.88840 0.76834 0.92143 1.08714 0.90718 -0.05438 0.19230 0.28814 1.15958 0.83047 0.87402 0.71076 1.11124 0.95622 0.91139 0.18117 -0.14427 0.29644 1.17442 0.81407 0.78120 0.26332 0.92114 0.78463 0.85160 -0.02332 -0.02689 0.20605 1.17434 0.81439 0.76395 0.50886 0.83201 0.89672 0.83566 0.19359 -0.00378 0.22059 1.17426 0.81429 0.75416 0.41414 0.77446 0.96161 0.88640 -0.00796 0.12006 0.24418 1.17429 0.81416 0.75024 0.50716 0.87903 0.96270 0.80330 -0.07928 0.18353 0.21232 1.17439 0.81414 0.75459 0.60042 0.81097 0.88557 0.85651 -0.04870 0.14865 0.24141 1.17439 0.81418 0.75338 0.57408 0.84361 0.85167 0.84683 0.06947 0.04751 0.24432 1.17429 0.81430 0.73148 0.81604 0.75616 0.96012 0.97360 0.11293 0.20474 0.25490 0.50455 0.20158 0.50351 0.21301 0.50404 0.20335 0.50407 0.20342 0.50448 0.24541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S N N N C C C C C C C H H H H H 0.005185 -0.011661 0.259725 -0.208600 0.011379 0.112978 0.253787 -0.236331 -0.135618 -0.207441 -0.237953 -0.219444 -0.798583 0.293862 0.283484 0.292606 0.292516 0.250108 0.00000 -8.99695649e-01 1.38916956e+00 -1.86468148e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2868 3.5309 -0.4740 4.2334 -103.9698 -89.3089 -97.4925 -2.2494 -0.3961 -1.1723 -7.0460 7.6149 -0.5688 -2.2494 -0.3961 -1.1723 -42.4859 -1.3717 35.5301 -34.5656 35.3786 8.2278 -9.3904 -8.1395 6.1555 7.3090 -3509.5582 -1632.6737 -178.4392 -20.6541 -207.7867 -52.2910 28.3419 -208.2989 48.8446 -826.8193 -610.9310 -336.0586 5.5460 -55.6338 -5.2413 0 -1751.3439124 3.696E-9 4.147E-4 -5.2385586,5.6614616,-0.4229029,-1.6723429,-0.2944975,-0.8716076 C01 [X(C7H5Cl2N3S1)] -0.8996956 1.3891696 -0.1864681 @ -0.000777387 0.000148206 -0.000108235 0.000072167 -0.000165903 0.000017564 0.000424350 -0.001201928 0.000114742 -0.000099204 0.000169607 -0.000028556 0.000473433 0.000497722 0.000037763 -0.000071180 -0.000850316 0.000028897 -0.000024558 -0.000569131 0.000017465 0.000043706 0.001553519 -0.000061997 0.000395453 0.000437340 0.000026622 -0.000132458 -0.000213515 -0.000004658 -0.000001715 -0.000890869 0.000053226 0.000107639 0.001064403 -0.000034396 -0.000713022 0.000249581 -0.000106323 -0.000062734 -0.000042951 -0.000006929 0.000043235 0.000003664 0.000004573 0.000102924 -0.000064955 0.000042338 0.000106042 -0.000065803 -0.000008599 0.000113310 -0.000058668 0.000016505 229.06599999999992 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000250909 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.06599999999992 0 1 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5727.inp" -scrdir="/scratch/" chk=000250909-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 000250909 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 32 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001553 0.000424 0.006871 0.002096 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.180737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1018.6486483381 164 368 164 59 59 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.967236 0.000000 6.012323 5.441800 0.000000 3.952794 4.536537 2.739019 0.000000 2.765680 5.308690 5.021301 2.300858 0.000000 6.292589 2.706065 2.758725 2.371428 4.144533 0.000000 3.883527 4.083925 4.106594 1.447800 1.354773 2.810326 0.000000 5.303882 3.960318 1.812569 1.395186 3.604514 1.327339 2.463618 0.000000 2.832098 5.920641 3.218837 1.401151 2.327536 3.727165 2.289379 2.563943 0.000000 5.242797 2.779430 4.625022 2.458626 2.534857 2.443176 1.422115 2.813438 3.619745 0.000000 1.784373 6.235304 4.571035 2.211808 1.381004 4.517606 2.168415 3.595977 1.400418 3.576880 0.000000 6.250324 1.813829 4.028619 2.724961 3.712813 1.367784 2.395741 2.329719 4.106828 1.392316 4.487466 0.000000 7.786909 5.112550 1.879890 4.138791 6.409373 2.913817 5.261441 2.812318 4.956792 5.305250 6.225038 4.261233 0.000000 3.219553 6.689405 2.950100 2.196998 3.386367 4.256010 3.333285 2.956465 1.084395 4.597956 2.273523 4.892903 4.817427 0.000000 5.629457 2.964022 5.714577 3.454279 2.869619 3.435777 2.180994 3.902864 4.470307 1.089556 4.138084 2.189539 6.337466 5.505228 0.000000 8.060805 4.702282 2.473036 4.316114 6.492835 2.796291 5.288053 2.977620 5.260235 5.166058 6.443942 4.039339 1.098060 5.241661 6.144336 0.000000 8.063187 4.706732 2.473280 4.319450 6.496522 2.800610 5.292162 2.980908 5.262586 5.170748 6.446775 4.044070 1.098072 5.243139 6.149163 1.800816 0.000000 8.421828 6.182492 2.413875 5.004672 7.303317 4.005541 6.227697 3.764420 5.631876 6.370987 6.971609 5.358924 1.100751 5.301202 7.416085 1.814448 1.814489 0.000000 C7H5Cl2N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.06599999999992 AuxInfo=1/0/N:13,10,9,12,11,7,8,2,1,5,6,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.2,11.2/rA:18ClClSNN2N2C3C3C3C3C3C3CHHHHH/rB:;;;;;s4s5;s3s4s6;s4;s7;s1s5s9;s2s6s10;s3;s9;s10;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.7543513 0.3390724 0.2342799 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= 5050 NPrTT= 24595 LenC2= 4422 LenP2D= 14378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.79D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 154 154 155 155 155 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1751.11315010527 -1751.01311203566 0.100038069616 -1751.28175270374 -0.268640668082 -1751.27403517176 0.007717531976 -1751.34081144060 -0.066776268840 -1751.34348522662 -0.002673786019 -1751.34360616604 -0.000120939416 -1751.34364487198 -0.000038705942 -1751.34365029548 -0.000005423502 -1751.34390546958 -0.000255174100 -1751.34390552229 -0.000000052713 -1751.34390538773 0.000000134568 -1751.34390585359 -0.000000465865 -1751.34390587272 -0.000000019132 -1751.34390587446 -0.000000001735 -1751.34390587459 -0.000000000136 -1751.34390587461 -0.000000000016 -1751.34390587460 0.000000000010 -1751.34390587 18 1.745839372922e+03 -6.177065650218e+03 1.661233723083e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788882. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.09D-14 1.75D-09 XBig12= 5.46D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.09D-14 1.75D-09 XBig12= 1.81D+02 3.08D+00. 54 vectors produced by pass 2 Test12= 1.09D-14 1.75D-09 XBig12= 1.60D+00 2.00D-01. 54 vectors produced by pass 3 Test12= 1.09D-14 1.75D-09 XBig12= 2.42D-03 6.93D-03. 52 vectors produced by pass 4 Test12= 1.09D-14 1.75D-09 XBig12= 1.31D-06 1.82D-04. 17 vectors produced by pass 5 Test12= 1.09D-14 1.75D-09 XBig12= 3.64D-10 3.62D-06. 2 vectors produced by pass 6 Test12= 1.09D-14 1.75D-09 XBig12= 5.85D-14 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.399 -1.454 156.510 0.000 0.009 51.736 429.679 -13.771 324.746 -0.003 0.041 76.761 (Enter /mnt/data/applications/G09/g09/l716.exe) PT634S 2018-02-10T00:34:23.000+01:00 -100.72242 -100.71957 -88.13623 -14.11573 -14.04514 -14.02316 -10.04352 -10.02053 -10.00887 -10.00448 -9.96966 -9.95217 -9.94787 -9.20133 -9.19855 -7.73745 -7.02757 -7.02456 -7.01317 -7.01255 -7.01065 -7.00990 -5.76092 -5.75508 -5.74696 -0.99798 -0.92684 -0.86228 -0.80714 -0.79394 -0.76422 -0.74316 -0.70161 -0.64914 -0.61037 -0.59636 -0.56760 -0.53208 -0.47806 -0.46422 -0.45985 -0.44350 -0.43195 -0.40833 -0.40761 -0.39495 -0.38477 -0.38270 -0.34869 -0.33319 -0.31726 -0.28760 -0.28730 -0.28460 -0.26541 -0.25662 -0.25593 -0.24665 -0.21344 -0.09781 -0.07543 -0.04228 -0.02621 -0.01711 -0.00925 -0.00451 0.04365 0.08199 0.09147 0.11186 0.11743 0.13500 0.14274 0.14947 0.15874 0.16710 0.18158 0.20974 0.22898 0.23164 0.23496 0.25825 0.27503 0.27971 0.28832 0.29886 0.30153 0.31759 0.32889 0.34440 0.34606 0.35211 0.36050 0.36233 0.37993 0.40424 0.41580 0.42177 0.45563 0.45896 0.48756 0.51260 0.53439 0.54256 0.55211 0.56223 0.58627 0.59383 0.61090 0.61987 0.65598 0.66957 0.68260 0.68853 0.69276 0.69409 0.71120 0.73216 0.76050 0.78649 0.79186 0.83361 0.86500 0.89439 0.93583 0.96501 0.96913 0.98380 1.00725 1.04902 1.07261 1.09497 1.16245 1.17954 1.26787 1.28524 1.32118 1.41301 1.49039 5.08184 5.10199 5.19855 5.86010 5.86172 5.87971 5.88298 5.88654 5.89332 7.37797 8.80222 8.86868 22.29725 22.37715 22.40781 22.48601 22.52090 22.60335 22.65816 31.41138 31.49633 31.53579 191.63288 217.70448 217.78389 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S N N N C C C C C C C H H H H H 0.005208 -0.011657 0.259633 -0.208569 0.011416 0.112867 0.253704 -0.236126 -0.135640 -0.207452 -0.237991 -0.219413 -0.798541 0.293864 0.283492 0.292599 0.292503 0.250104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl S N N N C C C C C C C 0.005208 -0.011657 0.259633 -0.208569 0.011416 0.112867 0.253704 -0.236126 0.158224 0.076040 -0.237991 -0.219413 0.036665 0.00000 9.08814628e-01 1.39573851e+00 -7.95518081e-04 2.13398681e+02 -1.45432435e+00 1.56510426e+02 1.07904475e-04 8.94994460e-03 5.17359980e+01 0.0021 0.0027 0.0032 0.5217 6.0941 8.2226 55.1248 77.2494 101.7094 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 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 55.0886 77.2473 101.7084 118.9592 131.7800 152.7340 172.2681 248.2277 267.7303 298.0087 320.6374 364.2917 396.4800 446.0370 535.3924 545.5129 617.5139 632.8028 649.9807 657.6011 706.8160 736.6214 758.5836 819.1461 848.1749 898.1954 944.5131 987.1080 1003.0428 1065.4915 1115.7646 1195.9438 1241.9367 1261.0383 1279.6185 1349.7837 1368.6222 1434.0707 1435.2990 1449.6271 1461.8118 1490.0643 1587.9317 3031.1552 3158.1475 3167.7761 3217.2507 3268.6101 3.8299 8.2454 1.2442 6.0683 3.4628 11.4039 11.6379 4.9925 6.8535 10.4333 20.6329 7.8644 13.3960 8.4556 8.5482 6.5760 4.0072 8.4745 5.3535 7.5784 1.9290 4.5622 7.9614 5.8740 1.3830 9.0162 6.1569 1.1766 1.3038 3.0381 2.1405 3.5052 3.2715 4.2718 4.4024 1.1874 7.0605 5.2704 1.0513 1.2538 4.0733 9.1724 9.5874 1.0281 1.1045 1.1063 1.0948 1.1007 0.0068 0.0290 0.0076 0.0506 0.0354 0.1567 0.2035 0.1812 0.2894 0.5459 1.2498 0.6149 1.2407 0.9911 1.4437 1.1530 0.9003 1.9994 1.3326 1.9309 0.5678 1.4585 2.6993 2.3222 0.5862 4.2856 3.2361 0.6755 0.7729 2.0321 1.5701 2.9538 2.9730 4.0024 4.2472 1.2746 7.7921 6.3861 1.2761 1.5524 5.1283 11.9989 14.2435 5.5652 6.4906 6.5406 6.6768 6.9289 1.9142 0.0821 0.0629 0.9794 2.0712 1.1303 0.6239 2.7022 9.3129 0.1375 0.6351 0.2324 8.8101 9.6150 6.6852 1.6691 6.5995 9.2895 3.9930 6.3508 31.0604 12.5199 53.1989 45.7972 30.3885 20.0180 4.6738 6.9430 1.0679 40.1114 90.0362 100.9119 17.0225 350.0495 0.4271 25.8078 163.9187 40.8733 16.4423 67.6027 86.0902 126.9130 129.4900 12.6936 4.3427 5.7469 4.5723 7.7025 17 17 16 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.36 0.00 0.00 0.08 0.00 0.00 -0.01 -0.25 0.11 -0.54 0.25 -0.11 -0.53 0.00 0.00 -0.27 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 0.07 0.00 0.00 -0.10 0.00 0.00 -0.30 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.31 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.16 0.00 0.00 0.22 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