Gaussian 09 GINC-KIMIK2064 CBGUSER 000260456 EM64L-G09RevD.01 19-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 295.10089999999985 0 1 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32004.inp" -scrdir="/scratch/" chk=000260456.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 000260456 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 6 6 6 7 8 8 9 10 10 11 12 12 12 13 14 14 15 15 16 17 18 16 17 4 5 9 10 7 8 22 13 9 11 19 11 20 21 13 14 15 25 17 23 16 24 18 18 26 1.7211 1.7234 1.4438 1.4438 1.7354 1.792 1.3642 1.4046 1.0246 1.3076 1.3476 1.5065 1.0805 1.3324 1.0788 1.0826 1.4769 1.408 1.4051 1.1006 1.3951 1.0898 1.3965 1.0945 1.397 1.3971 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 9 7 7 8 6 6 6 9 3 3 8 3 3 11 8 8 10 13 13 14 7 7 12 12 12 17 12 12 16 1 1 15 2 2 14 16 16 17 3 3 3 3 3 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 10 9 10 10 8 22 22 13 9 11 11 8 19 19 11 20 20 10 21 21 14 15 15 12 25 25 17 23 23 16 24 24 15 18 18 14 18 18 17 26 26 119.19 111.9582 108.8028 111.9578 108.8098 92.8032 117.9728 122.6148 119.4124 119.2486 129.3045 117.1801 113.5154 110.8454 122.9003 126.2544 110.3005 122.0419 127.6575 112.5355 120.796 126.6685 118.0982 122.0043 119.8975 118.8901 125.9871 115.1228 118.9953 120.9412 120.0635 119.0861 120.3914 120.5225 118.9324 118.7302 122.3374 118.8492 118.7305 122.4203 117.2634 121.366 121.3706 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 4 4 5 5 10 10 4 4 5 5 9 9 8 22 7 7 22 22 6 6 6 6 11 11 6 6 9 9 3 3 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 24 1 1 15 15 2 2 14 14 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 7 7 8 8 8 8 13 13 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 8 19 8 19 8 19 11 20 11 20 11 20 13 13 9 11 9 11 12 25 3 19 3 19 10 21 10 21 8 21 8 21 7 25 7 25 17 23 17 23 16 24 16 24 2 18 2 18 1 18 1 18 17 26 17 26 16 26 16 26 -111.5709 68.4265 111.5819 -68.4207 0.0017 179.9991 114.3372 -65.66 -114.3443 65.6585 -0.003 179.9998 -179.9947 -0.0712 -0.0967 179.9262 179.9773 0.0002 -179.99 0.0083 -179.9778 0.0249 0.0 -179.9973 179.9783 -0.0243 -0.0024 179.9951 0.0035 -179.9938 -179.9996 0.0032 179.9177 -0.0808 -0.0843 179.9173 179.9985 -0.0033 0.0004 179.9986 -179.9982 0.003 -0.0002 -179.999 179.9997 -0.0008 0.0015 -179.9991 179.9999 0.0005 -0.0013 179.9993 179.9997 0.0001 -0.0009 179.9995 -179.9995 0.0001 0.0011 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7348 LenP2D= 23074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.57D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01071 0.01086 0.01293 0.01631 0.01678 0.01723 0.01739 0.01743 0.01769 0.01837 0.02000 0.02017 0.02065 0.02081 0.02114 0.02128 0.02132 0.02133 0.02141 0.02220 0.02917 0.09827 0.10803 0.11323 0.12549 0.13091 0.15189 0.16000 0.16000 0.16000 0.16002 0.16014 0.16167 0.17068 0.22075 0.22294 0.22694 0.23512 0.23526 0.23832 0.24573 0.24999 0.25001 0.25042 0.25071 0.25632 0.28905 0.31477 0.33328 0.33526 0.33818 0.34317 0.34747 0.34890 0.35662 0.35836 0.36021 0.36351 0.38016 0.41550 0.41934 0.43680 0.44966 0.45606 0.46108 0.46160 0.48093 0.52191 0.52848 0.58624 0.65253 0.98771 RFO step: Lambda=-8.02103037D-06. 1 2 3 0.00283108 0.00000478 0.00000000 0.00000194 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.43583 3.43753 3.08477 3.08477 3.54511 3.63928 2.59801 2.63181 1.94767 2.49232 2.58254 2.82429 2.05133 2.55152 2.05762 2.07225 2.77131 2.68789 2.69230 2.09388 2.65549 2.06798 2.64708 2.06436 2.67041 2.66012 2.06380 2.07382 1.95363 1.92228 1.95359 1.92230 1.57424 2.09258 2.11291 2.07770 2.05871 2.20826 2.04484 2.03009 1.90384 2.07306 2.30629 1.89133 2.06861 2.32325 2.02527 2.10846 2.14946 2.07167 2.12089 2.09062 2.11280 2.13302 2.03736 2.07791 2.10714 2.09813 2.07316 2.08865 2.12138 2.07736 2.06163 2.14420 2.07395 2.07027 2.13897 2.04152 2.11960 2.12207 -1.95255 1.18908 1.95258 -1.18898 0.00001 -3.14155 1.98134 -1.16021 -1.98138 1.16025 -0.00004 3.14159 3.14143 -0.00012 -0.00008 3.14148 3.14146 -0.00016 -3.14067 -0.00026 3.14159 -0.00004 0.00003 3.14158 3.14155 0.00001 -0.00007 3.14157 0.00007 -3.14157 -3.14158 -0.00003 3.14092 0.00044 -0.00066 -3.14114 3.14154 -0.00002 -0.00007 3.14155 -3.14155 -0.00002 0.00006 -3.14159 -3.14156 0.00004 0.00000 -3.14158 3.14154 -0.00002 0.00001 -3.14155 -3.14157 0.00002 -0.00001 3.14158 -3.14159 0.00001 0.00000 3.14159 0.00017 0.00021 0.00071 0.00071 -0.00058 -0.00067 0.00001 -0.00052 0.00012 -0.00012 0.00045 0.00023 0.00008 0.00042 0.00015 0.00007 0.00000 0.00006 0.00000 0.00011 0.00029 0.00012 0.00031 0.00002 0.00015 0.00017 0.00014 -0.00006 -0.00003 0.00000 -0.00003 0.00000 0.00017 0.00019 -0.00011 -0.00008 -0.00025 -0.00005 0.00022 -0.00017 0.00009 0.00005 -0.00015 0.00020 -0.00006 -0.00013 -0.00029 0.00019 0.00010 -0.00003 0.00000 0.00004 0.00023 -0.00026 0.00004 0.00013 -0.00006 -0.00007 0.00011 -0.00006 -0.00005 0.00018 0.00014 -0.00032 0.00021 0.00014 -0.00035 0.00039 -0.00019 -0.00021 -0.00007 -0.00007 0.00007 0.00007 0.00000 0.00000 0.00004 0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 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 0.00002 -0.00002 0.00002 -0.00002 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 -0.00047 -0.00039 0.00274 0.00274 -0.00206 -0.00267 0.00021 -0.00014 0.00013 -0.00020 0.00067 0.00046 -0.00003 0.00073 0.00023 0.00023 -0.00076 -0.00011 -0.00031 0.00019 0.00051 0.00035 0.00056 0.00020 0.00049 0.00056 0.00027 0.00035 -0.00033 -0.00004 -0.00033 -0.00005 0.00041 0.00072 -0.00034 -0.00038 0.00070 0.00014 0.00041 -0.00055 0.00035 -0.00140 0.00105 0.00071 -0.00163 0.00092 -0.00092 0.00019 0.00073 -0.00014 -0.00020 0.00034 -0.00003 -0.00008 0.00011 0.00038 0.00005 -0.00043 0.00034 0.00003 -0.00037 0.00050 0.00071 -0.00120 0.00055 0.00073 -0.00128 0.00143 -0.00074 -0.00069 -0.00007 -0.00006 0.00008 0.00008 0.00001 0.00001 -0.00026 -0.00023 0.00014 0.00016 -0.00006 -0.00004 -0.00007 -0.00001 0.00005 -0.00003 -0.00001 -0.00009 0.00115 -0.00023 -0.00003 -0.00004 0.00004 0.00004 -0.00003 0.00007 -0.00010 0.00001 0.00010 -0.00001 0.00007 -0.00004 -0.00065 0.00066 -0.00062 0.00069 -0.00008 -0.00002 -0.00011 -0.00004 0.00006 -0.00001 0.00009 0.00002 0.00006 0.00006 -0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00017 -0.00011 0.00020 0.00020 -0.00217 -0.00279 -0.00034 -0.00109 0.00013 -0.00012 0.00019 0.00052 0.00015 0.00004 0.00005 -0.00016 0.00089 0.00007 0.00008 0.00012 0.00017 0.00001 0.00021 -0.00010 -0.00023 -0.00022 0.00020 -0.00070 0.00023 -0.00008 0.00025 -0.00006 0.00070 -0.00005 0.00002 0.00003 -0.00176 -0.00017 0.00052 -0.00034 -0.00004 0.00119 -0.00114 0.00038 0.00060 -0.00098 -0.00069 0.00069 -0.00001 -0.00005 0.00029 -0.00024 0.00094 -0.00110 0.00017 0.00028 -0.00026 -0.00002 0.00024 -0.00025 0.00001 0.00039 0.00006 -0.00045 0.00046 0.00002 -0.00048 0.00066 -0.00027 -0.00039 -0.00031 -0.00030 0.00023 0.00024 -0.00005 -0.00004 0.00069 0.00060 -0.00037 -0.00047 0.00017 0.00008 0.00041 0.00030 -0.00001 0.00018 0.00009 0.00029 -0.00419 0.00109 0.00013 0.00011 -0.00007 -0.00008 0.00004 -0.00017 0.00022 0.00001 -0.00024 -0.00002 -0.00013 0.00009 0.00270 -0.00231 0.00263 -0.00237 0.00028 0.00009 0.00035 0.00016 -0.00022 0.00001 -0.00029 -0.00006 -0.00018 -0.00021 0.00001 -0.00002 0.00017 0.00008 -0.00007 -0.00016 -0.00003 -0.00004 0.00006 0.00005 -0.00002 -0.00001 0.00000 0.00002 -0.00064 -0.00050 0.00294 0.00294 -0.00423 -0.00547 -0.00014 -0.00122 0.00027 -0.00032 0.00085 0.00097 0.00012 0.00077 0.00028 0.00007 0.00012 -0.00003 -0.00023 0.00031 0.00069 0.00036 0.00077 0.00010 0.00026 0.00034 0.00047 -0.00035 -0.00009 -0.00012 -0.00007 -0.00011 0.00110 0.00067 -0.00032 -0.00034 -0.00106 -0.00003 0.00093 -0.00090 0.00031 -0.00021 -0.00010 0.00109 -0.00103 -0.00006 -0.00161 0.00088 0.00072 -0.00019 0.00009 0.00010 0.00090 -0.00118 0.00028 0.00066 -0.00021 -0.00044 0.00058 -0.00022 -0.00035 0.00089 0.00077 -0.00166 0.00101 0.00075 -0.00176 0.00208 -0.00101 -0.00107 -0.00038 -0.00036 0.00030 0.00032 -0.00004 -0.00003 0.00043 0.00036 -0.00024 -0.00030 0.00011 0.00004 0.00034 0.00029 0.00003 0.00016 0.00008 0.00021 -0.00304 0.00085 0.00009 0.00008 -0.00003 -0.00004 0.00001 -0.00010 0.00012 0.00001 -0.00014 -0.00003 -0.00007 0.00004 0.00205 -0.00164 0.00201 -0.00169 0.00020 0.00008 0.00024 0.00012 -0.00016 0.00001 -0.00020 -0.00004 -0.00012 -0.00014 0.00000 -0.00002 0.00013 0.00006 -0.00004 -0.00011 -0.00002 -0.00003 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 3.43520 3.43702 3.08771 3.08771 3.54088 3.63382 2.59788 2.63058 1.94794 2.49200 2.58340 2.82526 2.05145 2.55229 2.05791 2.07232 2.77144 2.68785 2.69207 2.09419 2.65618 2.06834 2.64785 2.06446 2.67068 2.66046 2.06427 2.07347 1.95354 1.92216 1.95352 1.92219 1.57535 2.09324 2.11259 2.07735 2.05765 2.20822 2.04577 2.02920 1.90415 2.07285 2.30619 1.89242 2.06757 2.32319 2.02366 2.10934 2.15018 2.07148 2.12099 2.09072 2.11370 2.13184 2.03764 2.07857 2.10692 2.09769 2.07374 2.08843 2.12102 2.07825 2.06240 2.14254 2.07496 2.07102 2.13721 2.04360 2.11858 2.12100 -1.95292 1.18872 1.95288 -1.18866 -0.00003 -3.14158 1.98177 -1.15985 -1.98162 1.15995 0.00006 -3.14155 -3.14142 0.00017 -0.00005 -3.14155 3.14154 0.00005 3.13947 0.00060 -3.14150 0.00004 0.00000 3.14154 3.14156 -0.00009 0.00005 3.14159 -0.00008 3.14158 3.14154 0.00001 -3.14022 -0.00120 0.00135 3.14036 -3.14144 0.00005 0.00017 -3.14151 3.14148 -0.00001 -0.00014 3.14156 3.14150 -0.00010 0.00000 3.14159 -3.14152 0.00004 -0.00004 3.14152 -3.14159 -0.00001 0.00004 -3.14156 3.14158 -0.00001 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000714 0.000179 0.009182 0.002830 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.228871e-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 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 3 6 6 6 7 8 8 9 10 10 11 12 12 12 13 14 14 15 15 16 17 18 16 17 4 5 9 10 7 8 22 13 9 11 19 11 20 21 13 14 15 25 17 23 16 24 18 18 26 1.8182 1.8191 1.6324 1.6324 1.876 1.9258 1.3748 1.3927 1.0307 1.3189 1.3666 1.4946 1.0855 1.3502 1.0888 1.0966 1.4665 1.4224 1.4247 1.108 1.4052 1.0943 1.4008 1.0924 1.4131 1.4077 1.0921 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 4 4 4 5 5 9 7 7 8 6 6 6 9 3 3 8 3 3 11 8 8 10 13 13 14 7 7 12 12 12 17 12 12 16 1 1 15 2 2 14 16 16 17 3 3 3 3 3 3 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 9 10 9 10 10 8 22 22 13 9 11 11 8 19 19 11 20 20 10 21 21 14 15 15 12 25 25 17 23 23 16 24 24 15 18 18 14 18 18 17 26 26 118.8209 111.9349 110.1388 111.9325 110.1399 90.1975 119.8958 121.0609 119.0434 117.9552 126.5238 117.1605 116.3158 109.0819 118.7776 132.1405 108.3654 118.5223 133.1123 116.0394 120.8058 123.1549 118.6982 121.5183 119.7836 121.0544 122.2133 116.7323 119.0557 120.7301 120.2143 118.7832 119.6708 121.546 119.0239 118.1226 122.8534 118.8286 118.6176 122.5538 116.9703 121.4439 121.5859 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 4 4 5 5 10 10 4 4 5 5 9 9 8 22 7 7 22 22 6 6 6 6 11 11 6 6 9 9 3 3 20 20 14 14 15 15 13 13 15 15 13 13 14 14 12 12 23 23 12 12 24 24 1 1 15 15 2 2 14 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 7 7 8 8 8 8 13 13 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 8 19 8 19 8 19 11 20 11 20 11 20 13 13 9 11 9 11 12 25 3 19 3 19 10 21 10 21 8 21 8 21 7 25 7 25 17 23 17 23 16 24 16 24 2 18 2 18 1 18 1 18 17 26 17 26 16 26 16 -111.8728 68.1292 111.8746 -68.1234 0.0005 -179.9976 113.5223 -66.4753 -113.5249 66.4776 -0.0025 -180.0001 -180.0095 -0.0067 -0.0048 -180.0065 179.9925 -0.0092 180.0528 -0.0146 -180.0001 -0.0024 0.0016 179.9993 179.9976 0.0004 -0.0039 179.9989 0.0039 180.0011 180.001 -0.0019 -180.0387 0.0252 -0.0378 180.0262 -180.0031 -0.0013 -0.0041 -180.0023 180.0025 -0.0009 0.0035 180.0001 180.002 0.0024 0.0002 180.0006 -180.0031 -0.0012 0.0004 180.0022 -179.9986 0.0014 -0.0004 -180.0005 180.0003 0.0003 -0.0002 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.10089999999985 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.371691 0.000000 8.210039 10.846749 0.000000 8.573380 11.471332 1.443784 0.000000 8.576496 11.471121 1.443776 2.490433 0.000000 6.675140 7.463325 3.935439 4.804310 4.804164 0.000000 5.352868 6.340408 4.599634 5.374755 5.375298 1.364183 0.000000 7.173825 8.702561 2.548007 3.494070 3.494145 1.404602 2.373065 0.000000 6.726449 9.111502 1.735430 2.640086 2.640074 2.487397 2.902654 1.347646 0.000000 9.255470 11.056592 1.792028 2.638885 2.638993 3.635971 4.735846 2.362935 2.554852 0.000000 8.680098 9.947120 2.577514 3.497699 3.497848 2.485060 3.734151 1.506479 2.388663 1.332432 0.000000 3.994523 3.997089 6.849899 7.517875 7.518640 3.659386 2.399454 4.770448 5.114860 7.133238 6.115285 0.000000 5.209570 5.159811 5.898264 6.652123 6.652482 2.305230 1.307634 3.571698 4.209780 5.907384 4.790276 1.476936 0.000000 4.506865 2.690089 8.207202 8.878886 8.878963 4.779663 3.657995 6.013866 6.476903 8.366564 7.264696 1.408042 2.474435 0.000000 2.690324 4.508022 6.676370 7.245399 7.247313 4.217680 2.853733 5.015839 4.982175 7.307959 6.486056 1.405057 2.520942 2.434957 0.000000 1.721123 3.973653 7.914262 8.413675 8.415667 5.612250 4.248067 6.392192 6.263079 8.656373 7.872145 2.414937 3.785827 2.785746 1.396455 0.000000 3.971528 1.723357 9.216245 9.827312 9.827701 6.036181 4.812997 7.185240 7.482747 9.548147 8.511125 2.415255 3.754233 1.395141 2.784670 2.385723 0.000000 2.688037 2.690072 9.123060 9.655513 9.656745 6.421194 5.087973 7.383570 7.428011 9.712302 8.812908 2.827165 4.303536 2.447081 2.447217 1.397032 1.397081 0.000000 5.740587 8.588057 2.493244 3.148804 3.148755 2.884421 2.773441 2.169300 1.080501 3.616943 3.430859 4.642760 4.027822 6.046486 4.249923 5.437502 6.904838 6.683637 0.000000 10.324194 12.071931 2.535078 3.111497 3.111617 4.617168 5.777375 3.411989 3.606926 1.078831 2.166949 8.176823 6.913171 9.382984 8.383673 9.734589 10.589220 10.782218 4.650381 0.000000 9.294028 9.987570 3.641597 4.490178 4.490394 2.721182 4.080464 2.260854 3.382611 2.161069 1.082588 6.346012 4.919912 7.352295 6.927122 8.323476 8.672113 9.135346 4.372478 2.638076 0.000000 7.438811 7.552996 4.620312 5.490207 5.489993 1.024604 2.101797 2.106238 3.372095 3.938652 2.634223 4.041190 2.570409 4.938583 4.858784 6.224910 6.284754 6.867113 3.885928 4.787203 2.439733 0.000000 5.596522 2.829852 8.587194 9.302292 9.301681 4.885948 3.990223 6.228168 6.890813 8.521871 7.327267 2.179020 2.689297 1.089786 3.428772 3.875403 2.158095 3.426605 6.613087 9.487065 7.253264 4.815091 0.000000 2.841388 5.602459 5.746415 6.283065 6.285900 3.844846 2.556948 4.367846 4.107617 6.550790 5.872186 2.174394 2.758794 3.429987 1.094466 2.168039 3.879102 3.434480 3.271352 7.629120 6.454115 4.658706 4.340089 0.000000 6.142129 5.132316 6.519365 7.305840 7.305777 2.637967 2.147680 4.034081 4.919712 6.240384 5.003295 2.184694 1.100591 2.618913 3.466583 4.599586 4.011266 4.853889 4.917174 7.169871 4.890679 2.453078 2.362587 3.838226 0.000000 2.851357 2.852947 10.075485 10.567343 10.568694 7.500006 6.158755 8.428969 8.405087 10.740972 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7.820455 3.674525 2.426022 4.821442 5.168755 7.233257 6.125820 0.000000 5.302582 5.263742 6.030206 6.899462 6.899378 2.308578 1.318878 3.584586 4.209692 5.955747 4.771558 1.466516 0.000000 4.623849 2.783665 8.397259 9.180938 9.180219 4.792398 3.696040 6.054912 6.532460 8.439353 7.252120 1.422369 2.485379 0.000000 2.781945 4.631590 6.930421 7.600218 7.599699 4.267415 2.892894 5.123222 5.088721 7.495449 6.565862 1.424705 2.522887 2.462945 0.000000 1.818165 4.084565 8.198989 8.796527 8.795748 5.664381 4.290870 6.511547 6.393820 8.866980 7.962643 2.431829 3.788509 2.805708 1.400775 0.000000 4.077791 1.819062 9.447547 10.166628 10.165702 6.065749 4.861085 7.255351 7.571641 9.664396 8.529200 2.437051 3.770237 1.405226 2.812529 2.404744 0.000000 2.779344 2.782704 9.401165 10.035431 10.034471 6.472160 5.142962 7.492331 7.554291 9.894922 8.881194 2.854037 4.320222 2.466782 2.471188 1.413121 1.407676 0.000000 6.015108 8.872328 2.580387 3.342896 3.342805 2.940663 2.848423 2.244261 1.085517 3.750158 3.493290 4.799454 4.123021 6.213964 4.442727 5.652790 7.102236 6.905730 0.000000 10.672253 12.238829 2.626208 3.337714 3.337753 4.674453 5.868712 3.483506 3.746656 1.088848 2.240127 8.289017 6.980424 9.465667 8.581661 9.955070 10.713630 10.973737 4.778380 0.000000 9.467713 9.990013 3.751825 4.741897 4.741948 2.708250 4.081293 2.261603 3.432419 2.155245 1.096588 6.320360 4.881724 7.291529 6.973957 8.372085 8.637362 9.153691 4.450049 2.696902 0.000000 7.547155 7.577728 4.720194 5.720001 5.719924 1.030663 2.101078 2.096557 3.364788 3.945798 2.610726 4.005549 2.540553 4.888552 4.866647 6.228103 6.250309 6.859502 3.949821 4.831719 2.412382 0.000000 5.718055 2.906218 8.735943 9.566632 9.565946 4.881230 4.023468 6.235237 6.916217 8.536072 7.271044 2.193503 2.707937 1.094330 3.460085 3.899960 2.172544 3.450892 6.756659 9.510612 7.145112 4.743821 0.000000 2.929486 5.723988 6.020477 6.654610 6.654350 3.901087 2.584497 4.496708 4.233284 6.777488 5.984052 2.182658 2.748646 3.450787 1.092411 2.180987 3.904930 3.462357 3.472564 7.865543 6.538350 4.682501 4.362535 0.000000 6.263335 5.262229 6.566825 7.475475 7.475223 2.568993 2.127252 3.959205 4.853666 6.170319 4.879653 2.200065 1.108033 2.660494 3.492965 4.631534 4.061922 4.904102 4.963318 7.119245 4.737669 2.332619 2.411302 3.841950 0.000000 2.918222 2.927835 10.368298 10.959709 10.958628 7.553441 6.214637 8.544926 8.542163 10.938192 9.949640 3.946151 5.412325 3.457902 3.459529 2.190843 2.187401 1.092118 7.836297 12.020826 10.240628 7.951582 4.352991 4.364338 5.976414 0.000000 0.6063372 0.0988130 0.0868102 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= 202 202 202 202 202 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7260 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2000.08096785412 -1999.79305169169 0.287916162429 -2000.36146485515 -0.568413163463 -2000.18828768414 0.173177171012 -2000.61360220709 -0.425314522955 -2000.63901103121 -0.025408824114 -2000.64675612069 -0.007745089482 -2000.64918843641 -0.002432315720 -2000.64932837227 -0.000139935863 -2000.64937349189 -0.000045119611 -2000.64937451070 -0.000001018813 -2000.64944902020 -0.000074509498 -2000.64944908218 -0.000000061988 -2000.64944888537 0.000000196815 -2000.64944935835 -0.000000472980 -2000.64944938765 -0.000000029305 -2000.64944938836 -0.000000000707 -2000.64944938849 -0.000000000129 -2000.64944938856 -0.000000000069 -2000.64944938853 0.000000000031 -2000.64944939 20 1.996064721403e+03 -7.754534085520e+03 2.242141239706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28242441e+00 3.06957784e+00 5.62294405e-03 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 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000290867 -0.045778888 0.000004470 0.039805022 0.022171326 -0.000039161 0.069653655 0.110656471 0.000224120 -0.059352377 -0.085130887 0.171032731 -0.059544958 -0.084362783 -0.171352259 -0.017297957 -0.014157852 0.000042757 -0.001743489 -0.000437384 -0.000031752 0.004685958 0.034144407 0.000035200 0.058073727 -0.003091668 -0.000026200 -0.021965658 0.036103774 0.000090552 0.025016869 0.002659442 -0.000017497 -0.011574066 0.012680781 0.000020528 0.016435883 -0.009377633 -0.000011954 -0.001497401 0.003489228 0.000010709 -0.006910092 -0.007971078 -0.000000401 -0.005120640 0.026010798 0.000000276 -0.020341047 -0.011259393 0.000019172 0.005646215 -0.000772468 -0.000005957 -0.000317533 -0.005523511 -0.000017719 -0.008217318 -0.001782684 0.000003465 -0.002158720 0.008341843 0.000019491 0.000473983 0.004079822 0.000000437 0.000055963 0.003423540 0.000000594 0.000510047 0.001749577 0.000002687 -0.005118987 0.004638351 -0.000003763 0.001093787 -0.000503130 -0.000000526 0.171352259 0.037743648 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2000.73248153286 -2000.73249314617 -0.000011613304 -2000.73243923110 0.000053915068 -2000.73250983506 -0.000070603957 -2000.73251232615 -0.000002491091 -2000.73251236219 -0.000000036044 -2000.73251237551 -0.000000013314 -2000.73251238337 -0.000000007861 -2000.73251238359 -0.000000000218 -2000.73251238368 -0.000000000093 -2000.73251238364 0.000000000037 -2000.73251238 11 1.994010516664e+03 -7.656344309290e+03 2.194575073877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 402653184 MDV= 106986538 LenX= 106986538 LenY= 106937697 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726212 -100.722496 -88.297064 -18.762875 -18.762873 -14.111848 -14.084513 -10.009400 -9.998618 -9.996990 -9.982724 -9.977063 -9.971617 -9.966224 -9.952770 -9.951157 -9.948360 -9.944780 -9.205197 -9.201473 -7.889155 -7.031131 -7.027431 -7.017147 -7.016766 -7.013451 -7.012991 -5.908558 -5.907516 -5.906301 -0.990076 -0.968858 -0.872728 -0.856244 -0.844736 -0.811188 -0.800171 -0.773329 -0.722264 -0.710130 -0.694808 -0.671226 -0.636953 -0.592798 -0.576257 -0.561456 -0.549052 -0.522369 -0.515184 -0.494983 -0.462084 -0.450240 -0.439246 -0.431691 -0.425616 -0.420762 -0.419190 -0.414105 -0.403456 -0.402715 -0.390409 -0.366577 -0.356412 -0.351598 -0.333199 -0.313685 -0.293556 -0.286118 -0.280376 -0.280204 -0.259698 -0.247519 -0.244997 -0.239034 -0.238696 -0.233557 -0.213870 -0.134602 -0.106357 -0.074832 -0.073383 -0.053170 -0.044397 -0.036830 -0.013801 -0.005378 -0.002002 0.016010 0.048526 0.053321 0.064878 0.071106 0.086233 0.100144 0.104708 0.125975 0.133187 0.146920 0.155080 0.164746 0.174286 0.192264 0.209980 0.227304 0.234552 0.245330 0.245680 0.255300 0.257700 0.262439 0.265950 0.288612 0.296644 0.304967 0.310073 0.310529 0.322195 0.326201 0.332076 0.337913 0.338818 0.348881 0.351027 0.369314 0.372040 0.381871 0.384005 0.389419 0.393866 0.405562 0.409242 0.413717 0.435233 0.456547 0.463020 0.484302 0.494880 0.497725 0.516631 0.533981 0.548817 0.549516 0.571179 0.575986 0.576871 0.597461 0.610611 0.615775 0.630433 0.632834 0.661143 0.669415 0.676118 0.684326 0.687189 0.698872 0.706877 0.726907 0.739577 0.754378 0.770248 0.778062 0.794893 0.813455 0.853208 0.858849 0.878284 0.881455 0.902590 0.903700 0.935224 0.951826 0.956036 0.977678 1.014839 1.050390 1.076518 1.093291 1.107812 1.128010 1.155892 1.211828 1.236270 1.253407 1.292112 1.311923 1.376796 1.384879 1.441942 1.515732 5.046338 5.088441 5.121807 5.848943 5.860276 5.878185 5.886536 5.892132 5.898356 7.329523 8.751925 8.831572 22.228668 22.258110 22.459811 22.473058 22.483488 22.578468 22.608425 22.629296 22.643036 22.661284 22.741300 31.410405 31.503591 41.394567 41.425735 191.562482 217.646913 217.741648 137.016872 137.016865 121.098172 29.119360 29.119691 22.045267 22.046413 15.957089 15.956333 15.956227 15.953849 15.955044 15.954102 15.954987 15.954073 15.953841 15.953391 15.953505 21.398129 21.398141 18.405789 20.478898 20.478871 20.497695 20.497757 20.497679 20.497836 17.469569 17.472404 17.476134 2.031411 2.575766 2.864861 1.785861 1.865926 2.555343 1.908492 2.321856 2.037978 1.745403 2.095593 2.134059 1.908584 1.537719 1.775929 1.829490 1.855304 1.393457 1.518347 1.225397 1.510985 1.571505 1.736142 1.347601 1.737581 1.886877 1.601508 1.709133 2.188696 1.607815 1.251269 1.640286 1.789050 1.404756 1.749430 1.496155 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-0.00090 0.00001 0.00001 -0.07783 0.06107 -0.11502 0.01305 -0.00471 -0.35913 -0.01623 -0.09423 0.00258 0.01609 -0.13101 -0.07313 -0.11704 0.01747 0.01047 0.00245 0.02283 -0.08923 -0.00729 0.00259 0.00000 -0.00022 -0.00074 -0.07347 -0.00285 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97476 1.01013 1.09107 0.92986 1.80353 1.78134 1.80249 0.22706 0.22891 0.22778 0.93523 0.65164 0.91513 0.96435 0.54918 0.97449 0.74384 1.22401 0.97473 1.01019 1.09046 0.92988 1.78740 1.79745 1.80254 0.22842 0.22760 0.22779 0.72895 0.85726 0.91566 0.66344 0.85430 0.97601 0.74102 1.22740 0.97730 1.00598 1.13732 0.61503 1.79756 1.79725 1.79687 0.20937 0.20936 0.20778 0.70479 0.70081 0.71210 0.51245 0.49273 0.29955 1.13290 0.85889 0.98137 1.02005 1.19504 1.15276 0.89997 0.49042 0.46697 0.33231 1.13290 0.85889 0.98137 1.02005 1.19510 1.15330 0.89938 0.49045 0.46727 0.33198 1.15913 0.83111 0.82826 0.74470 0.93004 0.96575 1.20324 0.11078 0.18515 0.45769 1.15986 0.83014 0.89835 0.77445 0.87367 1.13213 0.86837 -0.05537 0.23153 0.26698 1.17438 0.81426 0.77323 0.22125 0.83990 0.92851 0.81371 -0.08273 -0.23114 0.20067 1.17430 0.81420 0.73458 0.69979 0.79484 0.93332 0.89032 0.10615 0.09784 0.27022 1.17452 0.81404 0.76024 0.64992 0.97230 0.79622 0.78179 0.12136 0.04512 0.23668 1.17439 0.81415 0.75906 0.49891 0.90470 0.93624 0.77286 0.01745 0.12433 0.24022 1.17438 0.81399 0.76192 0.39746 0.90625 0.91587 0.77974 -0.16274 -0.29129 0.21414 1.17434 0.81413 0.76478 0.52188 0.88380 0.92817 0.79481 0.03695 0.22145 0.23485 1.17434 0.81403 0.74910 0.55142 0.89866 0.94593 0.78164 0.02427 0.19434 0.23812 1.17433 0.81400 0.75013 0.56083 0.94310 0.91200 0.77121 0.11343 0.09372 0.20798 1.17450 0.81395 0.75049 0.64831 0.95556 0.76107 0.81825 -0.06055 -0.04663 0.25329 1.17450 0.81398 0.75131 0.63940 0.81431 0.89918 0.82296 -0.04697 -0.05334 0.24875 1.17436 0.81406 0.75335 0.52360 0.94030 0.89966 0.78262 0.12536 0.00083 0.21165 0.49761 0.19373 0.49983 0.21025 0.50662 0.23803 0.49195 0.22147 0.51027 0.23310 0.50670 0.19950 0.51270 0.27183 0.50596 0.20605 Mulliken charges: 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 Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H -0.034784 -0.039914 0.855334 -0.530690 -0.530693 -0.415858 0.019906 0.547945 -0.515559 -0.352199 -0.242323 0.490274 -0.375162 -0.371850 -0.340732 -0.068242 -0.064069 -0.225782 0.308659 0.289916 0.255353 0.286578 0.256628 0.293802 0.215471 0.287991 0.00000 1.41621015e+00 3.26470280e+00 3.17447814e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5996 8.2980 0.0081 9.0452 -157.2868 -117.9767 -137.8828 -30.0728 -0.0241 0.0269 -19.5714 19.7388 -0.1674 -30.0728 -0.0241 0.0269 42.9071 110.6910 0.0072 -24.7951 155.1541 0.0929 12.5080 28.1475 0.0474 -0.0507 -13140.1643 -1864.2727 -289.1563 -1090.6454 0.6866 -136.7974 -0.5815 1.4936 -0.8378 -2497.5362 -2381.2586 -402.8935 0.1256 0.5363 -78.3163 0 -2000.7325124 7.435E-9 3.656E-4 -14.5508399,14.6752896,-0.1244497,-22.358396,-0.017891,0.020001 C01 [X(C11H8Cl2N2O2S1)] 1.4162102 3.2647028 0.0031745 @ 0.000018620 -0.000167954 -0.000000802 0.000186990 0.000092996 -0.000000435 0.000920047 0.001513364 -0.000000039 -0.000240760 -0.000350468 0.000577202 -0.000241501 -0.000349984 -0.000578976 -0.000412129 -0.000548826 0.000016571 0.000074048 0.000152562 -0.000001547 0.000757121 0.000674642 0.000009243 -0.000897968 -0.000579626 -0.000000804 0.000009058 -0.001185678 0.000001638 0.000108737 0.000528985 -0.000005951 -0.000093086 0.000054892 0.000028983 0.000052455 -0.000310881 -0.000078302 -0.000330457 -0.000235046 0.000006933 -0.000085976 0.000374441 0.000007063 0.000203666 -0.000612086 -0.000001387 0.000609580 0.000212362 -0.000004258 -0.000585629 0.000288307 0.000000807 0.000127140 -0.000003019 0.000000690 -0.000128317 0.000076964 0.000000569 -0.000039063 0.000072974 0.000000504 0.000016169 0.000115663 -0.000000138 0.000004482 0.000121043 0.000001682 -0.000020476 -0.000002462 -0.000000942 -0.000137254 0.000123345 0.000021893 0.000124504 -0.000056512 -0.000000196 295.10089999999985 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000260456 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Cl2N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.10089999999985 0 1 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32465.inp" -scrdir="/scratch/" chk=000260456-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 000260456 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 35 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001503 0.000368 0.015707 0.004611 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.348849e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1467.0262077937 220 500 220 77 77 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.10089999999985 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.550998 0.000000 8.584539 11.150366 0.000000 9.028641 11.885428 1.632391 0.000000 9.027872 11.884337 1.632386 2.810435 0.000000 6.820257 7.564533 4.031565 5.029861 5.029832 0.000000 5.475851 6.474241 4.726756 5.618695 5.618699 1.374809 0.000000 7.393982 8.838550 2.657688 3.744053 3.744029 1.392694 2.395484 0.000000 6.948246 9.277640 1.875992 2.910661 2.910617 2.464297 2.892801 1.366623 0.000000 9.593173 11.219479 1.925826 2.922023 2.922042 3.664489 4.808231 2.414220 2.693151 0.000000 8.887625 10.015980 2.677765 3.747753 3.747791 2.464462 3.738594 1.494551 2.431519 1.350208 0.000000 4.107492 4.109509 7.042711 7.820929 7.820455 3.674525 2.426021 4.821442 5.168754 7.233257 6.125820 0.000000 5.302582 5.263741 6.030207 6.899463 6.899378 2.308578 1.318879 3.584587 4.209692 5.955748 4.771559 1.466516 0.000000 4.623850 2.783664 8.397260 9.180939 9.180219 4.792398 3.696041 6.054913 6.532460 8.439353 7.252120 1.422370 2.485379 0.000000 2.781945 4.631590 6.930421 7.600218 7.599698 4.267415 2.892893 5.123222 5.088720 7.495449 6.565862 1.424705 2.522886 2.462946 0.000000 1.818165 4.084565 8.198990 8.796527 8.795748 5.664381 4.290870 6.511547 6.393820 8.866981 7.962644 2.431829 3.788509 2.805709 1.400775 0.000000 4.077790 1.819061 9.447548 10.166628 10.165702 6.065749 4.861085 7.255351 7.571641 9.664396 8.529201 2.437052 3.770237 1.405227 2.812529 2.404744 0.000000 2.779344 2.782704 9.401165 10.035431 10.034470 6.472160 5.142961 7.492331 7.554290 9.894922 8.881194 2.854037 4.320221 2.466781 2.471188 1.413121 1.407675 0.000000 6.015108 8.872327 2.580388 3.342897 3.342805 2.940663 2.848423 2.244261 1.085517 3.750159 3.493291 4.799454 4.123021 6.213964 4.442726 5.652790 7.102236 6.905730 0.000000 10.672253 12.238828 2.626208 3.337714 3.337753 4.674453 5.868712 3.483505 3.746656 1.088847 2.240127 8.289016 6.980424 9.465668 8.581660 9.955070 10.713630 10.973737 4.778380 0.000000 9.467713 9.990013 3.751825 4.741896 4.741947 2.708250 4.081293 2.261603 3.432419 2.155244 1.096587 6.320360 4.881724 7.291530 6.973957 8.372085 8.637363 9.153691 4.450049 2.696901 0.000000 7.547155 7.577727 4.720195 5.720001 5.719924 1.030663 2.101078 2.096558 3.364789 3.945798 2.610727 4.005549 2.540553 4.888551 4.866646 6.228103 6.250308 6.859501 3.949822 4.831719 2.412383 0.000000 5.718055 2.906218 8.735943 9.566632 9.565946 4.881230 4.023468 6.235238 6.916217 8.536072 7.271044 2.193504 2.707937 1.094329 3.460086 3.899960 2.172545 3.450891 6.756659 9.510612 7.145112 4.743821 0.000000 2.929486 5.723989 6.020477 6.654609 6.654350 3.901088 2.584497 4.496708 4.233283 6.777488 5.984053 2.182658 2.748646 3.450788 1.092411 2.180987 3.904931 3.462357 3.472563 7.865543 6.538350 4.682501 4.362536 0.000000 6.263335 5.262229 6.566826 7.475475 7.475223 2.568993 2.127252 3.959205 4.853666 6.170319 4.879653 2.200065 1.108033 2.660494 3.492965 4.631534 4.061922 4.904101 4.963318 7.119244 4.737669 2.332619 2.411302 3.841951 0.000000 2.918222 2.927835 10.368298 10.959709 10.958627 7.553441 6.214637 8.544926 8.542163 10.938192 9.949640 3.946151 5.412324 3.457902 3.459530 2.190843 2.187400 1.092118 7.836297 12.020826 10.240628 7.951581 4.352991 4.364339 5.976414 0.000000 C11H8Cl2N2O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.10089999999985 AuxInfo=1/0/N:11,10,14,15,18,13,9,12,17,16,8,2,1,7,6,4,5,3/E:(3,4)(9,10)(12,13)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,16.1,17.1/rA:26ClClSO1O1NN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;;s6;s6;s3s8;s3;s8s10;;s7s12;s12;s12;s1s15;s2s14;s16s17;s9;s10;s11;s6;s14;s15;s13;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6063373 0.0988130 0.0868102 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= 9316 NPrTT= 46152 LenC2= 7260 LenP2D= 22654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.52D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 199 199 199 199 199 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2000.14152157081 -2000.13212970607 0.009391864736 -1998.03120312468 2.100926581392 -2000.30998294093 -2.278779816249 -2000.64051244351 -0.330529502574 -2000.68018336416 -0.039670920650 -2000.72624250062 -0.046059136468 -2000.73061398749 -0.004371486870 -2000.73211813440 -0.001504146905 -2000.73231318701 -0.000195052609 -2000.73240946468 -0.000096277672 -2000.73243403994 -0.000024575260 -2000.73243810436 -0.000004064424 -2000.73244109942 -0.000002995060 -2000.73250341660 -0.000062317179 -2000.73250329660 0.000000120000 -2000.73250318364 0.000000112961 -2000.73250372435 -0.000000540712 -2000.73250376475 -0.000000040397 -2000.73250377411 -0.000000009357 -2000.73250377432 -0.000000000208 -2000.73250377446 -0.000000000140 -2000.73250377442 0.000000000035 -2000.73250377 23 1.994010482158e+03 -7.656344159907e+03 2.194574966181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 402653184 MDV= 106986182 LenX= 106986182 LenY= 106937341 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905124. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 1.32D+03 2.50D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 3.04D+02 5.01D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 1.38D+00 2.49D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 2.76D-03 9.28D-03. 72 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 7.87D-07 1.11D-04. 21 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 1.11D-10 2.11D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 4.00D-14 3.01D-08. 1 vectors produced by pass 7 Test12= 1.36D-14 1.23D-09 XBig12= 9.57D-17 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 409 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.920 -20.465 204.843 0.008 0.004 88.810 699.716 -93.140 464.357 0.036 0.026 210.441 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398S 2018-02-19T16:47:20.000+01:00 -100.72622 -100.72249 -88.29706 -18.76288 -18.76287 -14.11185 -14.08451 -10.00940 -9.99862 -9.99699 -9.98273 -9.97706 -9.97162 -9.96622 -9.95277 -9.95116 -9.94836 -9.94478 -9.20520 -9.20147 -7.88916 -7.03114 -7.02743 -7.01715 -7.01677 -7.01345 -7.01299 -5.90856 -5.90752 -5.90630 -0.99008 -0.96886 -0.87273 -0.85624 -0.84474 -0.81119 -0.80017 -0.77333 -0.72226 -0.71013 -0.69481 -0.67123 -0.63695 -0.59280 -0.57626 -0.56146 -0.54905 -0.52237 -0.51518 -0.49498 -0.46208 -0.45024 -0.43925 -0.43169 -0.42562 -0.42076 -0.41919 -0.41410 -0.40346 -0.40272 -0.39041 -0.36658 -0.35641 -0.35160 -0.33320 -0.31369 -0.29356 -0.28612 -0.28038 -0.28020 -0.25970 -0.24752 -0.24500 -0.23903 -0.23870 -0.23356 -0.21387 -0.13460 -0.10636 -0.07483 -0.07338 -0.05317 -0.04440 -0.03683 -0.01380 -0.00538 -0.00200 0.01601 0.04853 0.05332 0.06488 0.07111 0.08623 0.10014 0.10471 0.12598 0.13319 0.14692 0.15508 0.16475 0.17428 0.19226 0.20998 0.22730 0.23455 0.24533 0.24568 0.25530 0.25770 0.26244 0.26595 0.28862 0.29664 0.30496 0.31007 0.31053 0.32220 0.32620 0.33208 0.33791 0.33882 0.34888 0.35102 0.36932 0.37204 0.38187 0.38400 0.38942 0.39387 0.40556 0.40924 0.41372 0.43523 0.45655 0.46301 0.48430 0.49488 0.49773 0.51662 0.53398 0.54881 0.54952 0.57118 0.57599 0.57688 0.59746 0.61061 0.61578 0.63043 0.63283 0.66114 0.66940 0.67611 0.68432 0.68719 0.69887 0.70688 0.72691 0.73958 0.75438 0.77025 0.77806 0.79489 0.81345 0.85321 0.85884 0.87828 0.88145 0.90259 0.90370 0.93523 0.95182 0.95604 0.97768 1.01484 1.05039 1.07652 1.09329 1.10781 1.12801 1.15589 1.21183 1.23627 1.25341 1.29211 1.31192 1.37679 1.38488 1.44194 1.51573 5.04633 5.08844 5.12181 5.84895 5.86028 5.87819 5.88654 5.89214 5.89835 7.32952 8.75193 8.83157 22.22867 22.25811 22.45981 22.47306 22.48349 22.57847 22.60842 22.62930 22.64304 22.66128 22.74130 31.41040 31.50359 41.39457 41.42573 191.56248 217.64691 217.74165 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S O O N N C C C C C C C C C C C H H H H H H H H -0.034780 -0.039926 0.855350 -0.530691 -0.530694 -0.415877 0.019900 0.547977 -0.515588 -0.352202 -0.242323 0.490272 -0.375156 -0.371834 -0.340706 -0.068233 -0.064061 -0.225823 0.308663 0.289911 0.255351 0.286583 0.256624 0.293793 0.215468 0.288002 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl S O O N N C C C C C C C C C C C -0.034780 -0.039926 0.855350 -0.530691 -0.530694 -0.129295 0.019900 0.547977 -0.206925 -0.062290 0.013027 0.490272 -0.159688 -0.115209 -0.046912 -0.068233 -0.064061 0.062179 0.00000 1.48758463e+00 -3.23275930e+00 -3.90733278e-04 3.88920272e+02 -2.04649026e+01 2.04843260e+02 8.39001572e-03 4.08181545e-03 8.88101260e+01 -8.5021 -3.9602 -3.5473 0.0021 0.0025 0.0026 13.5026 31.1623 33.9748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0304 31.1616 33.9462 75.7966 105.6407 128.0732 144.3665 157.6310 168.5119 193.6402 228.1450 238.9616 246.4183 285.3147 285.7188 323.6060 338.5434 374.3679 398.8036 408.6831 426.2455 462.4758 482.5767 515.3205 553.0352 566.6126 571.8999 594.2128 639.2665 649.5955 676.9855 678.5198 741.0647 756.2570 790.5893 803.5763 858.9711 868.8898 902.1590 903.9025 905.1317 925.3110 934.3888 945.8382 979.6543 1037.0370 1078.0246 1096.4517 1105.8096 1124.0433 1216.2114 1239.3204 1256.5201 1297.1757 1339.4378 1384.2476 1410.1557 1438.5202 1530.0660 1549.3005 1564.3664 1581.2107 1598.7333 1642.8938 2990.2592 3137.2773 3159.4996 3185.6638 3190.3921 3243.6980 3270.9261 3393.5603 11.3112 12.9047 7.6435 9.1542 11.7131 7.6530 5.5465 16.6657 5.3149 4.0778 10.1737 2.9906 9.4546 8.2207 4.9925 8.5103 4.5547 14.1532 3.3055 8.8938 5.1990 9.2256 8.0502 5.2794 1.9870 7.3036 2.1521 2.0258 6.2937 1.3235 2.2504 6.2217 1.8206 11.1534 4.4652 10.5869 1.5174 1.3975 3.1676 1.4285 1.3860 11.4881 1.6365 2.9879 5.6126 1.1525 4.7793 1.6493 1.8081 1.6598 1.6523 1.8748 1.2728 2.2445 1.8778 5.6257 3.0478 3.4006 1.8098 7.0561 7.3064 5.8354 7.2961 7.1532 1.0875 1.0921 1.0927 1.0929 1.0940 1.1047 1.0993 1.0753 0.0011 0.0074 0.0052 0.0310 0.0770 0.0740 0.0681 0.2440 0.0889 0.0901 0.3120 0.1006 0.3382 0.3943 0.2401 0.5251 0.3076 1.1687 0.3097 0.8752 0.5565 1.1626 1.1046 0.8260 0.3581 1.3815 0.4147 0.4214 1.5154 0.3291 0.6077 1.6877 0.5891 3.7584 1.6443 4.0278 0.6597 0.6216 1.5190 0.6877 0.6690 5.7953 0.8418 1.5749 3.1736 0.7303 3.2724 1.1682 1.3027 1.2356 1.4400 1.6966 1.1840 2.2252 1.9849 6.3512 3.5709 4.1461 2.4964 9.9789 10.5349 8.5961 10.9874 11.3754 5.7295 6.3334 6.4268 6.5346 6.5608 6.8483 6.9298 7.2963 3.7754 2.3603 0.0884 0.0739 0.3559 0.0753 0.3749 2.3695 3.2373 3.7025 1.6900 23.5959 4.2719 10.4866 1.6706 71.1686 2.3687 2.1057 0.2765 4.8071 9.4176 14.0297 12.7837 0.0157 17.3662 6.0291 13.6900 74.2426 5.7220 0.0673 26.1098 69.5452 102.9844 100.7384 16.5400 142.7681 29.5319 0.7224 23.4501 0.5235 1.5044 103.7710 67.5238 45.1309 1.7034 7.6870 100.1909 21.1594 49.0597 9.2580 22.5341 69.6603 9.6709 121.6578 28.7909 0.9921 40.7736 28.7910 112.7641 97.0344 119.4509 101.5749 36.8699 256.0901 47.9978 4.2227 0.9341 1.9673 3.9863 8.1672 16.3974 3.8983 17 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.21 0.00 0.00 0.28 0.00 0.00 0.13 -0.02 0.22 0.24 0.02 -0.22 0.24 0.00 0.00 -0.20 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.25 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 0.10 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 -0.20 0.00 0.00 -0.41 0.00 0.00 -0.28 0.00 0.00 0.10 0.00 0.00 -0.25 0.00 0.00 -0.15 0.00 0.00 0.07 0.32 0.05 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