Gaussian 09 GINC-KIMIK2125 CBGUSER 000035636 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 217.05529999999993 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32628.inp" -scrdir="/scratch/" chk=000035636.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.7078 1.7079 1.8245 1.7877 1.3397 1.3428 1.3397 1.3428 1.3428 1.3427 1.524 1.5239 1.0958 1.0963 1.0945 1.0961 1.0958 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 10 11 3 3 3 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 101.1552 113.0967 113.1016 113.3743 109.7167 109.7104 108.4468 111.4147 109.1769 108.3127 110.0446 112.5043 111.93 106.4431 107.1767 108.4571 110.39 111.3481 111.8269 107.2874 107.4795 108.3188 116.4189 116.4143 127.1667 116.6919 116.681 126.6267 116.6883 116.6775 126.6339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 9 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 58.6388 -178.6514 -60.5302 -120.0798 60.008 -179.9191 -0.0178 179.8331 0.0252 179.9216 0.0204 -179.8152 -0.0309 179.8214 0.0371 -179.8419 -0.0339 176.6009 -64.8892 57.5376 54.9062 173.4161 -64.157 -64.6799 53.83 176.2569 178.469 59.413 -61.9233 -59.8327 -178.8886 59.775 60.2646 -58.7913 179.8724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 23275 LenC2= 4300 LenP2D= 13766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.40D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00376 0.00449 0.00607 0.01537 0.02298 0.02448 0.02479 0.02541 0.02927 0.03759 0.04274 0.05009 0.05451 0.05530 0.05786 0.05792 0.07959 0.15194 0.15616 0.15814 0.16001 0.16009 0.16075 0.16949 0.17405 0.19812 0.23444 0.24473 0.25000 0.25009 0.25140 0.25811 0.26950 0.29475 0.30071 0.32118 0.33894 0.34111 0.34136 0.34144 0.34158 0.34274 0.34912 0.35075 0.36506 0.48494 0.51836 0.52151 0.55757 0.56998 0.60802 RFO step: Lambda=-2.27662570D-07. 1 2 0.00087355 0.00000037 0.00000049 0.00000038 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 A31 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 3.40418 3.39697 3.65539 3.37513 2.60064 2.54135 2.60039 2.54755 2.56200 2.57399 2.90129 2.90524 2.08328 2.09193 2.08326 2.08713 2.08946 2.08549 2.08862 1.77742 2.00042 1.99838 1.96908 1.92107 1.85165 1.81856 1.98757 1.92821 1.94750 1.90644 1.94201 1.94195 1.88201 1.88674 1.90289 1.90094 1.95276 1.94761 1.88748 1.87814 1.89452 2.01990 2.10121 2.16201 2.03494 2.02877 2.21947 2.04068 2.02549 2.21702 1.37334 -2.75195 -0.69425 -3.12189 0.03066 -3.12842 0.00179 -3.14156 -0.00047 3.12736 -0.00235 -3.14002 0.00171 3.14118 -0.00055 3.14096 -0.00013 -3.14132 -1.06552 1.06025 1.06533 3.14114 -1.01628 -1.14243 0.93338 3.05914 3.11961 1.03395 -1.09266 -1.04794 -3.13360 1.02299 1.14969 -0.93597 -3.06257 -0.00002 -0.00003 0.00005 0.00001 0.00005 -0.00003 -0.00017 0.00014 -0.00005 0.00015 0.00000 -0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00014 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00003 -0.00003 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00009 0.00005 -0.00007 0.00008 -0.00007 -0.00007 0.00003 -0.00003 0.00010 0.00002 -0.00011 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00031 0.00002 0.00004 -0.00001 -0.00017 0.00015 -0.00005 0.00016 -0.00013 0.00003 0.00006 -0.00006 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00006 0.00000 -0.00005 -0.00001 0.00006 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00001 0.00022 0.00041 0.00049 -0.00073 -0.00032 0.00004 -0.00037 0.00023 0.00038 -0.00031 0.00013 0.00015 0.00016 -0.00015 -0.00017 0.00002 -0.00013 0.00063 0.00060 0.00058 0.00045 0.00042 0.00040 0.00039 0.00036 0.00034 0.00035 0.00034 0.00033 0.00033 0.00033 0.00032 0.00031 0.00031 0.00030 -0.00002 -0.00006 0.00039 0.00017 0.00010 -0.00008 -0.00033 0.00028 -0.00009 0.00034 0.00002 -0.00020 -0.00002 -0.00004 -0.00004 -0.00007 -0.00002 0.00000 -0.00003 -0.00023 -0.00001 0.00002 0.00007 -0.00007 -0.00028 0.00006 -0.00005 0.00026 0.00006 -0.00020 0.00028 -0.00007 -0.00011 0.00012 -0.00003 -0.00005 0.00004 0.00008 -0.00001 -0.00001 -0.00004 -0.00027 0.00015 0.00013 -0.00001 0.00012 -0.00011 0.00020 -0.00009 -0.00011 -0.00050 -0.00078 -0.00081 0.00039 -0.00041 -0.00033 0.00050 -0.00021 -0.00031 0.00017 -0.00070 -0.00095 0.00075 0.00112 -0.00057 0.00023 0.00033 0.00003 -0.00007 0.00005 0.00047 0.00038 0.00049 0.00021 0.00012 0.00023 0.00099 0.00102 0.00099 0.00067 0.00070 0.00067 0.00104 0.00107 0.00104 -0.00008 -0.00015 0.00044 0.00009 0.00018 -0.00015 -0.00040 0.00031 -0.00013 0.00043 0.00004 -0.00031 0.00000 -0.00003 -0.00002 -0.00007 -0.00001 -0.00001 -0.00003 -0.00054 0.00001 0.00007 0.00007 -0.00025 -0.00013 0.00001 0.00011 0.00013 0.00009 -0.00014 0.00022 -0.00004 -0.00014 0.00011 -0.00002 -0.00004 0.00002 0.00014 -0.00001 -0.00006 -0.00006 -0.00021 0.00012 0.00009 -0.00002 0.00014 -0.00012 0.00026 -0.00014 -0.00012 -0.00028 -0.00037 -0.00032 -0.00034 -0.00074 -0.00029 0.00013 0.00001 0.00007 -0.00013 -0.00056 -0.00080 0.00091 0.00097 -0.00074 0.00025 0.00020 0.00066 0.00054 0.00063 0.00092 0.00080 0.00089 0.00060 0.00048 0.00057 0.00133 0.00136 0.00132 0.00100 0.00103 0.00099 0.00135 0.00138 0.00133 3.40410 3.39682 3.65583 3.37522 2.60082 2.54120 2.59999 2.54786 2.56187 2.57443 2.90133 2.90493 2.08327 2.09190 2.08324 2.08706 2.08945 2.08549 2.08859 1.77688 2.00043 1.99844 1.96914 1.92082 1.85152 1.81857 1.98768 1.92834 1.94759 1.90631 1.94223 1.94191 1.88188 1.88685 1.90287 1.90089 1.95278 1.94775 1.88747 1.87808 1.89446 2.01969 2.10133 2.16211 2.03492 2.02891 2.21935 2.04093 2.02536 2.21690 1.37306 -2.75232 -0.69457 -3.12223 0.02992 -3.12871 0.00192 -3.14155 -0.00040 3.12723 -0.00291 -3.14082 0.00263 -3.14103 -0.00129 3.14122 0.00007 -3.14067 -1.06498 1.06088 1.06625 -3.14125 -1.01539 -1.14183 0.93385 3.05971 3.12094 1.03530 -1.09134 -1.04693 -3.13257 1.02397 1.15104 -0.93459 -3.06124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000038 0.003243 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.783173e-07 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 5 5 6 6 7 7 7 8 8 8 9 9 9 11 12 7 10 10 12 10 11 11 12 8 9 13 14 15 16 17 18 19 1.8014 1.7976 1.9344 1.786 1.3762 1.3448 1.3761 1.3481 1.3558 1.3621 1.5353 1.5374 1.1024 1.107 1.1024 1.1045 1.1057 1.1036 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 10 10 11 3 3 3 8 8 9 7 7 7 14 14 15 7 7 7 17 17 18 3 3 4 1 1 5 2 2 4 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 12 11 12 8 9 13 9 13 13 14 15 16 15 16 16 17 18 19 18 19 19 4 5 5 5 6 6 4 6 6 101.8388 114.6155 114.4987 112.8197 110.069 106.0915 104.196 113.8793 110.4782 111.5833 109.2312 111.2692 111.2656 107.8314 108.1023 109.0278 108.9157 111.8848 111.5899 108.1449 107.6096 108.5481 115.7319 120.3907 123.8742 116.5937 116.2402 127.1662 116.9221 116.0523 127.0256 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 10 10 10 7 7 12 12 10 10 11 11 10 10 12 12 11 11 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 12 12 10 10 11 11 11 11 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 9 13 4 5 3 5 2 6 3 4 1 6 1 5 2 4 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 78.6868 -157.6751 -39.7778 -178.8711 1.7565 -179.2452 0.1027 -179.9981 -0.0269 179.1845 -0.1345 -179.9099 0.0982 -180.0234 -0.0315 179.9639 -0.0075 -179.9845 -61.0497 60.7479 61.039 -180.0262 -58.2287 -65.4562 53.4786 175.2761 178.7402 59.2407 -62.6047 -60.0423 -179.5418 58.6129 65.8725 -53.627 -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 0 217.05529999999993 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2.838388 3.968914 5.298163 6.021982 3.103918 1.790269 1.796962 0.000000 6.918696 8.923370 3.788133 6.264637 4.988607 7.377072 2.165233 2.816977 1.105694 5.000196 6.283239 7.268801 2.562144 2.620206 3.821757 3.177304 0.000000 6.921938 8.003881 2.954801 5.394976 4.669628 6.836600 2.201433 3.535674 1.103596 4.326852 5.955109 6.499397 2.529239 3.834723 4.374196 3.855554 1.788994 0.000000 7.429361 8.344870 2.983991 5.667340 5.058232 7.277302 2.199000 2.847175 1.105248 4.609792 6.405537 6.862071 3.119001 3.202248 3.858253 2.664148 1.784251 1.793182 0.000000 0.7990463 0.3752442 0.2661118 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= 151 151 151 151 151 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 4851 NPrTT= 23275 LenC2= 4251 LenP2D= 13534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 148 149 149 149 150 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1714.17742975797 -1714.27461500401 -0.097185246033 -1714.42242403764 -0.147809033636 -1714.42949571044 -0.007071672792 -1714.45347463398 -0.023978923544 -1714.45420893675 -0.000734302769 -1714.45434545438 -0.000136517635 -1714.45436991817 -0.000024463789 -1714.45437046683 -0.000000548659 -1714.45452391287 -0.000153446034 -1714.45452413957 -0.000000226706 -1714.45452405169 0.000000087880 -1714.45452415893 -0.000000107238 -1714.45452416110 -0.000000002173 -1714.45452416121 -0.000000000108 -1714.45452416125 -0.000000000037 -1714.45452416123 0.000000000015 -1714.45452416 17 1.710052996766e+03 -6.002487830376e+03 1.604005900831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001093. IVT= 95692 IEndB= 95692 NGot= 4160749568 MDV= 4081758236 LenX= 4081758236 LenY= 4081732831 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.40170954e-01 2.59903258e-01 5.26893817e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.013835167 0.040146567 0.005813540 -0.026692707 -0.031838339 0.007713613 0.002957273 -0.023504582 -0.032070543 -0.006267321 -0.014008616 -0.000901745 -0.002852001 0.016702551 0.002950792 -0.011438316 0.002326294 0.004132774 0.009866839 0.017584580 0.024625578 0.001151545 -0.001000352 0.007950557 0.003301553 -0.001801414 -0.007760210 0.034409642 -0.005149902 -0.007680577 0.005021618 -0.009801623 -0.000170973 0.006296999 0.007981273 -0.005290345 -0.003564278 0.005545179 -0.001373874 0.004511313 0.003587476 0.004489967 -0.006931591 0.000119264 0.000506385 0.000067475 -0.005587048 -0.001987940 0.000951145 0.002909700 0.005313513 0.001939578 0.001923063 -0.005604653 0.001106402 -0.006134072 -0.000655857 0.040146567 0.012475170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1714.48205836218 -1714.48212092294 -0.000062560765 -1714.48212056565 0.000000357289 -1714.48212139696 -0.000000831303 -1714.48230337284 -0.000181975887 -1714.48230344977 -0.000000076929 -1714.48230321131 0.000000238459 -1714.48230359201 -0.000000380701 -1714.48230360090 -0.000000008881 -1714.48230360096 -0.000000000067 -1714.48230360096 0.000000000004 -1714.48230360098 -0.000000000024 -1714.48230360 12 1.709118280791e+03 -5.950631745001e+03 1.578740537443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001093. IVT= 95692 IEndB= 95692 NGot= 4160749568 MDV= 4081758236 LenX= 4081758236 LenY= 4081732831 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.733883 -100.731485 -88.127942 -14.058235 -14.057829 -14.056097 -10.063938 -10.062316 -10.045032 -9.962591 -9.912802 -9.906058 -9.212844 -9.210436 -7.729308 -7.038967 -7.036609 -7.025427 -7.023568 -7.023033 -7.021080 -5.752242 -5.746305 -5.740086 -1.002069 -0.893052 -0.887776 -0.797683 -0.795512 -0.772804 -0.711334 -0.642606 -0.630192 -0.618095 -0.559949 -0.534889 -0.481243 -0.459423 -0.440168 -0.423516 -0.414727 -0.393239 -0.371048 -0.369708 -0.364225 -0.356793 -0.345829 -0.329673 -0.327224 -0.301462 -0.297505 -0.291806 -0.291063 -0.284440 -0.259449 -0.255997 -0.241934 -0.115673 -0.114064 -0.055410 -0.031506 -0.012251 0.015385 0.017321 0.089799 0.095787 0.099723 0.126337 0.142154 0.153142 0.157173 0.160535 0.166618 0.170794 0.183553 0.194286 0.211451 0.222594 0.231101 0.254290 0.259718 0.270118 0.291718 0.306961 0.310095 0.317995 0.322978 0.333305 0.346956 0.350872 0.360566 0.372603 0.376817 0.409065 0.441619 0.454688 0.494195 0.516259 0.530968 0.539176 0.549367 0.559654 0.568477 0.569875 0.604380 0.629242 0.656095 0.683885 0.687930 0.693743 0.701016 0.706812 0.711036 0.731054 0.765951 0.800154 0.818148 0.856242 0.892765 0.923956 0.957105 0.985254 1.030162 1.049963 1.067060 1.100380 1.108430 1.113568 1.135487 1.229106 1.266817 1.301672 1.352008 1.406154 5.095770 5.120596 5.230180 5.841660 5.854846 5.862612 5.872001 5.875795 5.883097 7.427993 8.756361 8.859252 22.361101 22.376979 22.388380 22.471912 22.611014 22.616096 31.428259 31.458901 31.483598 191.689345 217.649719 217.772948 137.016752 137.016757 121.095841 22.044676 22.044987 22.044782 15.956648 15.956748 15.956217 15.959402 15.956720 15.956804 21.398142 21.398143 18.392236 20.478390 20.478316 20.496989 20.499052 20.496991 20.499177 17.452162 17.461869 17.470817 1.821307 2.158220 2.111669 2.787110 2.849769 1.759408 1.828906 1.377614 2.336860 2.193372 1.687265 1.543531 1.861726 1.218854 1.486297 1.841220 1.496367 1.220917 1.577467 1.613761 1.128130 1.387054 2.087736 1.257020 1.230276 1.875877 2.199825 2.394972 2.335126 2.259678 2.080775 2.094238 1.928174 2.018919 1.984382 3.064428 2.273616 2.773555 2.624797 2.386869 1.100579 1.156622 1.175467 1.208272 0.958411 1.612404 1.691027 1.218006 1.254947 1.983729 1.616813 1.268109 1.316832 1.511673 1.540242 1.483915 1.724234 1.502024 1.216781 1.528894 2.047831 1.158477 1.389053 1.568704 1.781928 2.395316 2.116649 2.857269 2.221996 2.527728 3.566047 2.681442 3.445772 2.901068 2.095736 2.388790 2.476550 2.531325 2.279496 2.529707 2.610835 2.383063 3.054108 2.265767 3.137680 2.978982 2.852412 2.690802 2.983203 2.556862 2.443521 2.441924 2.690478 2.681688 2.920940 2.813157 2.840271 2.787567 2.718373 3.093908 3.022294 2.720906 3.575401 2.709067 3.047516 2.637743 2.859566 3.867096 4.076654 4.205171 13.848452 13.872779 13.881690 16.516685 16.515283 16.515391 16.577515 16.519011 16.577654 29.794382 34.834238 34.904979 57.393824 57.400879 57.401083 57.413816 57.396618 57.373874 80.075233 80.070302 80.069622 495.282148 561.886811 562.022342 1.709118280791D+03 PT841.500S Fri May 5 12:29:05 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C H H H H H H H 0.103962 0.106803 0.337054 0.152902 0.142090 0.133881 -0.401807 -0.628354 -0.664920 -0.385245 -0.288172 -0.295437 0.297604 0.223526 0.228794 0.240809 0.226905 0.239274 0.230332 0.00000 -14.05610 -10.06394 -10.06232 -10.04503 -9.96259 -9.91280 -9.90606 -9.21284 -9.21044 -7.72931 -7.03897 -7.03661 -7.02543 -7.02357 -7.02303 -7.02108 -5.75224 -5.74630 -5.74009 -1.00207 -0.89305 -0.88778 -0.79768 -0.79551 -0.77280 -0.71133 -0.64261 -0.63019 -0.61810 -0.55995 -0.53489 -0.48124 -0.45942 -0.44017 -0.42352 -0.41473 -0.39324 -0.37105 -0.36971 -0.36423 -0.35679 -0.34583 -0.32967 -0.32722 -0.30146 -0.29751 -0.29181 -0.29106 -0.28444 -0.25945 -0.25600 -0.24193 -0.11567 -0.11406 -0.05541 -0.03151 -0.01225 0.01539 0.01732 0.08980 0.09579 0.09972 0.12634 0.14215 0.15314 0.15717 0.16054 0.16662 0.17079 0.18355 0.19429 0.21145 0.22259 0.23110 0.25429 0.25972 0.27012 0.29172 0.30696 0.31010 0.31800 0.32298 0.33331 0.34696 0.35087 0.36057 0.37260 0.37682 0.40907 0.44162 0.45469 0.49420 0.51626 0.53097 0.53918 0.54937 0.55965 0.56848 0.56988 0.60438 0.62924 0.65610 0.68389 0.68793 0.69374 0.70102 0.70681 0.71104 0.73105 0.76595 0.80015 0.81815 0.85624 0.89277 0.92396 0.95710 0.98525 1.03016 1.04996 1.06706 1.10038 1.10843 1.11357 1.13549 1.22911 1.26682 1.30167 1.35201 1.40615 5.09577 5.12060 5.23018 5.84166 5.85485 5.86261 5.87200 5.87580 5.88310 7.42799 8.75636 8.85925 22.36110 22.37698 22.38838 22.47191 22.61101 22.61610 31.42826 31.45890 31.48360 191.68935 217.64972 217.77295 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 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74387 1.22397 0.97524 1.00930 1.10298 0.90283 1.80363 1.78545 1.79781 0.22677 0.22850 0.22778 0.93998 0.70418 0.85908 0.93731 0.61932 0.87112 0.74387 1.22396 0.97524 1.00934 1.10358 0.90294 1.79084 1.79664 1.79938 0.22786 0.22746 0.22761 0.77567 0.84896 0.87959 0.70309 0.81751 0.89667 0.74110 1.22726 0.97895 1.00645 1.09372 0.85494 1.78891 1.79974 1.80565 0.21189 0.21053 0.20967 0.58362 0.71839 0.79218 0.26204 0.60847 0.79303 1.15975 0.83030 0.89147 0.72132 0.91278 1.09506 0.92505 -0.17657 0.26873 0.26901 1.15973 0.83031 0.88722 0.71678 1.04699 0.97709 0.91648 0.06694 0.06105 0.25311 1.15978 0.83029 0.89460 0.71427 1.11930 0.92122 0.88736 0.19172 -0.04086 0.19521 1.17448 0.81409 0.72584 0.70448 0.84747 0.83997 0.87061 0.06891 0.18441 0.09859 1.17425 0.81436 0.72598 0.67212 0.93933 0.92808 0.84226 0.23488 0.20988 0.08776 1.17423 0.81435 0.72283 0.70018 0.85745 0.93009 0.92518 0.11341 0.21466 0.20873 1.17447 0.81418 0.78349 0.49998 0.90595 0.84472 0.78656 0.03396 0.19667 0.23048 1.17443 0.81424 0.77745 0.49273 0.89147 0.83290 0.80113 0.23548 0.05035 0.17935 1.17442 0.81425 0.77684 0.49353 0.86630 0.85517 0.80467 0.12171 0.16429 0.19544 0.50877 0.19363 0.50742 0.27359 0.50846 0.23608 0.50775 0.26859 0.50690 0.26654 0.50845 0.25210 0.50805 0.26686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C H H H H H H H 0.040899 0.049788 0.313453 0.103099 0.084300 0.127108 -0.328834 -0.628881 -0.661116 -0.270457 -0.249530 -0.266635 0.297604 0.218988 0.255456 0.223656 0.226559 0.239455 0.225089 0.00000 1.64816692e+00 3.28864580e-01 3.28904716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1892 0.8359 0.8360 4.3528 -88.1730 -97.0702 -91.3367 2.1974 1.3037 -3.1867 4.0203 -4.8769 0.8566 2.1974 1.3037 -3.1867 117.3213 44.3182 3.5850 19.3542 7.8774 4.0535 17.5162 14.5671 5.9803 0.9080 -3300.1298 -1163.1030 -543.9675 14.4727 -152.2450 -34.1010 -259.1955 -174.8458 -261.2948 -736.7961 -638.6220 -283.8429 -80.3433 -57.3762 -7.7397 0 -1714.4823036 5.337E-9 7.585E-5 2.9889992,-3.6258705,0.6368713,1.6336771,0.9692543,-2.3692217 C01 [X(C6H7Cl2N3S1)] 1.6481669 0.3288646 0.3289047 @ 0.000010174 -0.000016673 0.000005019 0.000007088 0.000031739 0.000014954 -0.000000753 -0.000125182 -0.000046944 -0.000031094 -0.000013003 0.000000757 0.000162821 -0.000215603 -0.000060442 0.000021855 0.000135507 0.000092862 0.000070780 0.000123981 0.000029622 -0.000011962 -0.000036331 0.000001197 -0.000058761 -0.000030111 0.000015512 -0.000006887 0.000247426 0.000123750 -0.000188849 0.000089859 -0.000046573 0.000039640 -0.000200062 -0.000096461 0.000005094 -0.000007606 -0.000018150 -0.000013037 0.000007176 -0.000016250 0.000013540 0.000002071 0.000018630 -0.000015034 0.000017621 -0.000010845 -0.000006238 -0.000012001 0.000000466 0.000005395 -0.000002718 0.000001408 -0.000003772 0.000003911 -0.000008508 217.05529999999993 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035636 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H7Cl2N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.05529999999993 0 1 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1132.inp" -scrdir="/scratch/" chk=000035636-Freq.chk nprocshared=8 mem=31GB #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 000035636 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 32 14 14 14 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000091 0.017305 0.004393 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.395908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.2906222294 158 352 158 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.05529999999993 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.372538 0.000000 5.435578 5.362240 0.000000 4.504851 2.688694 2.686661 0.000000 2.690121 4.502061 2.751399 2.428687 0.000000 2.691242 2.690243 4.528249 2.422802 2.421521 0.000000 5.231838 6.835701 1.934351 4.188661 2.964743 5.316004 0.000000 5.242856 7.258305 2.852550 4.742217 3.329977 5.597946 1.535298 0.000000 6.649937 8.036072 2.784567 5.358673 4.416982 6.720790 1.537387 2.575206 0.000000 3.952625 3.950754 1.786041 1.376197 1.376070 2.743155 2.889506 3.484485 4.177416 0.000000 1.801414 3.921009 3.964315 2.703453 1.348102 1.355752 4.304077 4.535204 5.752318 2.291168 0.000000 3.927995 1.797601 3.920594 1.344826 2.704522 1.362098 5.164018 5.583395 6.453142 2.290032 2.264016 0.000000 4.483661 6.679863 2.450099 4.164782 2.501594 4.878664 1.102421 2.180996 2.196771 2.817276 3.753452 4.940648 0.000000 5.545907 8.214480 3.842435 5.735574 4.035724 6.347070 2.168456 1.107000 2.829774 4.426082 5.165572 6.491862 2.546816 0.000000 4.407164 6.609232 3.050275 4.290154 2.725297 4.808891 2.190978 1.102413 3.530026 3.100104 3.755847 4.932081 2.499127 1.785542 0.000000 6.153830 7.572890 3.048124 5.067587 4.106461 6.217008 2.192484 1.104460 2.838388 3.968914 5.298163 6.021981 3.103917 1.790269 1.796961 0.000000 6.918696 8.923370 3.788133 6.264637 4.988607 7.377072 2.165233 2.816976 1.105694 5.000195 6.283239 7.268801 2.562143 2.620206 3.821756 3.177304 0.000000 6.921937 8.003882 2.954801 5.394976 4.669628 6.836600 2.201433 3.535674 1.103596 4.326852 5.955109 6.499397 2.529239 3.834722 4.374196 3.855554 1.788993 0.000000 7.429360 8.344870 2.983991 5.667340 5.058232 7.277302 2.199000 2.847174 1.105247 4.609792 6.405536 6.862071 3.119000 3.202247 3.858252 2.664147 1.784251 1.793182 0.000000 C6H7Cl2N3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.05529999999993 AuxInfo=1/0/N:8,9,7,11,12,10,1,2,6,5,4,3/E:(1,2)(4,5)(7,8)(10,11)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:19ClClSN2N2N2CCCC3C3C3HHHHHHH/rB:;;;;;s3;s7;s7;s3s4s5;s1s5s6;s2s4s6;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.7990464 0.3752442 0.2661118 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= 4851 NPrTT= 23275 LenC2= 4251 LenP2D= 13534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 3.77D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 148 148 150 150 150 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1714.20739911948 -1714.16053414476 0.046864974718 -1714.44754603909 -0.287011894331 -1714.45342244349 -0.005876404399 -1714.48073165763 -0.027309214143 -1714.48194932833 -0.001217670702 -1714.48210277370 -0.000153445361 -1714.48214513522 -0.000042361525 -1714.48214672814 -0.000001592924 -1714.48230991977 -0.000163191628 -1714.48231010635 -0.000000186572 -1714.48230979739 0.000000308959 -1714.48231024189 -0.000000444508 -1714.48231024916 -0.000000007266 -1714.48231024960 -0.000000000437 -1714.48231024968 -0.000000000086 -1714.48231024966 0.000000000020 -1714.48231024967 -0.000000000003 -1714.48231025 18 1.709118388623e+03 -5.950632027247e+03 1.578740706145e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001349. IVT= 95948 IEndB= 95948 NGot= 4160749568 MDV= 4081757980 LenX= 4081757980 LenY= 4081732575 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749216 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911325. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.59D-15 1.67D-09 XBig12= 4.02D+02 1.40D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.59D-15 1.67D-09 XBig12= 1.45D+02 2.76D+00. 57 vectors produced by pass 2 Test12= 9.59D-15 1.67D-09 XBig12= 1.20D+00 2.08D-01. 57 vectors produced by pass 3 Test12= 9.59D-15 1.67D-09 XBig12= 2.12D-03 6.49D-03. 43 vectors produced by pass 4 Test12= 9.59D-15 1.67D-09 XBig12= 6.57D-07 8.24D-05. 12 vectors produced by pass 5 Test12= 9.59D-15 1.67D-09 XBig12= 8.43D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 9.59D-15 1.67D-09 XBig12= 3.37D-14 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 285 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.092 3.546 139.936 -1.742 -0.451 63.502 341.813 -4.248 295.794 -5.376 -5.351 95.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT467.100S Fri May 5 12:30:24 2017 -100.73388 -100.73149 -88.12793 -14.05823 -14.05783 -14.05609 -10.06394 -10.06231 -10.04503 -9.96260 -9.91280 -9.90606 -9.21284 -9.21044 -7.72930 -7.03897 -7.03661 -7.02543 -7.02357 -7.02303 -7.02108 -5.75223 -5.74629 -5.74007 -1.00207 -0.89305 -0.88777 -0.79768 -0.79551 -0.77280 -0.71133 -0.64261 -0.63019 -0.61809 -0.55995 -0.53489 -0.48124 -0.45942 -0.44017 -0.42352 -0.41473 -0.39324 -0.37105 -0.36971 -0.36423 -0.35679 -0.34583 -0.32968 -0.32723 -0.30146 -0.29750 -0.29180 -0.29106 -0.28444 -0.25945 -0.25600 -0.24193 -0.11567 -0.11406 -0.05541 -0.03151 -0.01225 0.01538 0.01732 0.08980 0.09579 0.09972 0.12633 0.14215 0.15315 0.15718 0.16054 0.16662 0.17079 0.18354 0.19428 0.21145 0.22262 0.23110 0.25429 0.25971 0.27012 0.29173 0.30697 0.31010 0.31800 0.32297 0.33330 0.34697 0.35088 0.36058 0.37261 0.37684 0.40906 0.44162 0.45468 0.49420 0.51628 0.53096 0.53918 0.54939 0.55968 0.56846 0.56989 0.60438 0.62923 0.65609 0.68389 0.68792 0.69373 0.70096 0.70681 0.71099 0.73105 0.76594 0.80019 0.81812 0.85623 0.89277 0.92395 0.95708 0.98527 1.03016 1.04996 1.06707 1.10038 1.10845 1.11357 1.13551 1.22909 1.26681 1.30163 1.35206 1.40615 5.09577 5.12060 5.23019 5.84164 5.85483 5.86259 5.87200 5.87577 5.88309 7.42802 8.75635 8.85924 22.36111 22.37698 22.38839 22.47191 22.61101 22.61609 31.42826 31.45890 31.48360 191.68936 217.64972 217.77295 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S N N N C C C C C C H H H H H H H 0.040900 0.049749 0.313375 0.103049 0.084268 0.127104 -0.328834 -0.628874 -0.661126 -0.270321 -0.249564 -0.266531 0.297600 0.218984 0.255453 0.223658 0.226559 0.239456 0.225095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl S N N N C C C C C C 0.040900 0.049749 0.313375 0.103049 0.084268 0.127104 -0.031234 0.069222 0.029984 -0.270321 -0.249564 -0.266531 0.00000 1.69429907e+00 2.49904426e-01 -1.88781344e-02 1.89092040e+02 3.54595029e+00 1.39936116e+02 -1.74214792e+00 -4.50523051e-01 6.35019750e+01 -10.4685 -0.0034 -0.0028 -0.0017 3.5252 7.4515 38.9954 57.7393 88.0167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7682 57.6757 88.0049 132.1258 153.3336 160.7601 182.2593 204.9786 214.7327 246.8997 281.8876 332.7977 368.8222 400.7052 427.1900 450.7776 482.1389 573.8709 616.2735 621.2156 780.8954 783.4020 784.1401 878.8934 882.7877 927.7669 947.8793 1062.5861 1131.8105 1149.4183 1164.5420 1184.9255 1224.1661 1236.2515 1262.4693 1308.3070 1380.4097 1384.3045 1401.6719 1442.8572 1459.1937 1465.1881 1476.7111 1484.1517 2982.9862 2986.2564 3060.0641 3074.8799 3084.7545 3096.0906 3106.9836 5.4846 2.7495 4.8841 14.9060 12.9926 13.1313 12.6798 4.2133 1.1278 1.2349 2.7964 3.3207 7.4821 3.3782 16.8455 8.5749 9.5822 4.1857 12.3322 12.3646 13.5030 13.4553 12.9454 3.7306 5.6397 1.1568 1.3712 1.3910 2.7056 5.9595 2.1025 8.2474 7.9883 5.7426 1.5098 1.4191 4.0582 1.4965 1.2164 12.2418 1.0493 1.0453 1.0450 1.0458 1.0370 1.0363 1.0892 1.0983 1.0961 1.0999 1.1003 0.0049 0.0054 0.0223 0.1533 0.1800 0.1999 0.2482 0.1043 0.0306 0.0444 0.1309 0.2167 0.5997 0.3196 1.8112 1.0266 1.3124 0.8122 2.7595 2.8113 4.8514 4.8653 4.6898 1.6978 2.5895 0.5867 0.7259 0.9254 2.0421 4.6389 1.6800 6.8226 7.0532 5.1709 1.4178 1.4311 4.5561 1.6896 1.4081 15.0156 1.3163 1.3221 1.3426 1.3573 5.4364 5.4448 6.0094 6.1182 6.1452 6.2120 6.2580 0.5073 0.0840 0.8829 0.0025 0.0305 0.0514 1.2708 1.4441 0.3445 0.7038 0.7446 0.7212 2.2016 2.4874 6.1056 0.9691 7.5242 10.1285 0.3190 0.0157 135.9330 141.2166 39.0346 4.4758 6.3679 4.0447 0.3986 68.7563 15.3648 50.4316 126.5149 186.7424 120.3202 23.4275 5.8497 2.7444 484.4256 111.6912 27.8988 937.6348 8.9691 2.2650 13.5183 20.2845 15.2374 32.1748 2.7856 3.1607 32.3779 22.0268 22.0783 17 17 16 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 0.01 0.00 -0.06 0.01 0.01 0.16 0.00 0.00 -0.21 0.01 0.00 -0.08 0.01 0.00 -0.11 0.01 0.01 0.04 0.00 0.02 0.09 -0.17 -0.15 0.18 0.08 0.10 0.19 0.00 0.00 -0.13 0.01 0.00 -0.04 0.01 0.01 0.02 0.07 0.09 0.12 -0.19 -0.13 0.37 -0.23 -0.21 0.12 -0.24 -0.23 0.14 0.08 0.11 0.37 0.21 0.21 0.12 0.01 0.03 0.15 0.01 0.00 0.07 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.04 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