Gaussian 09 GINC-KIMIK2029 CBGUSER 000108978 EM64L-G09RevD.01 2-Aug-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 248.5162999999999 0 1 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26319.inp" -scrdir="/scratch/" chk=000108978.chk nprocshared=4 mem=7GB #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 000108978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 3 0 2 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 (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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 13 10 11 12 7 8 12 13 7 9 14 15 16 17 10 11 18 19 20 12 13 21 1.7347 1.7261 1.7245 1.8153 1.7896 1.3518 1.3519 1.5247 1.5216 1.0968 1.0968 1.0951 1.0952 1.3978 1.3977 1.0947 1.0945 1.0948 1.3856 1.3855 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 7 7 7 9 9 14 4 4 4 6 6 16 4 4 10 6 6 6 18 18 19 1 1 8 2 2 8 3 3 5 5 5 11 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 9 14 15 14 15 15 6 16 17 16 17 17 10 11 11 18 19 20 19 20 20 8 12 12 8 13 13 5 10 10 11 21 21 101.4372 116.365 111.1017 110.3728 110.3784 108.7244 108.703 107.4627 110.5128 109.0655 109.0308 110.115 110.11 107.9536 121.1112 120.1712 118.7176 111.0025 110.2554 111.0039 108.0772 108.3248 108.0709 121.6214 119.9757 118.4029 123.7837 117.7914 118.4249 112.3008 123.6452 124.0539 124.0357 114.256 121.7082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 13 13 12 12 9 9 9 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 4 4 11 11 4 4 10 10 1 1 8 8 2 2 8 8 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 8 8 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 16 17 10 11 3 10 11 21 4 16 17 4 16 17 4 16 17 18 19 20 18 19 20 18 19 20 1 12 1 12 2 13 2 13 3 5 3 5 5 21 5 21 -179.9989 58.8161 -58.8425 -90.0006 90.0022 -179.9258 -0.0145 -0.006 179.9988 179.8399 -59.5999 59.3262 -59.4726 61.0876 -179.9863 59.1754 179.7356 -61.3383 60.2703 -179.9965 -60.2701 -61.3849 58.3484 178.0747 -178.0817 -58.3484 61.3779 0.0114 179.9839 -179.9914 -0.0189 0.0351 179.9977 -179.9622 0.0005 -0.0985 180.0 179.9285 0.027 179.9776 -0.0275 0.0127 -179.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 6105 NPrTT= 28734 LenC2= 5256 LenP2D= 16166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.23D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00300 0.00453 0.00492 0.01964 0.02179 0.02214 0.02278 0.02311 0.02337 0.02828 0.03783 0.04080 0.04922 0.04967 0.05387 0.05555 0.05641 0.08106 0.10623 0.11831 0.13372 0.15912 0.16003 0.16046 0.16078 0.16461 0.21554 0.22105 0.23646 0.24239 0.24997 0.25082 0.25361 0.25433 0.26800 0.27253 0.30037 0.30510 0.31618 0.32081 0.33036 0.33960 0.34087 0.34224 0.34257 0.34275 0.34305 0.34937 0.35419 0.36696 0.43697 0.45305 0.47880 0.50808 0.53869 0.61277 RFO step: Lambda=-1.85637344D-07. 1 2 3 0.00244670 0.00000387 0.00000000 0.00000305 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.41367 3.41802 3.42984 3.62204 3.45299 2.53161 2.56849 2.90707 2.92230 2.09210 2.09108 2.08111 2.08332 2.69064 2.69096 2.08924 2.08742 2.08941 2.67908 2.66320 2.06606 1.77436 2.07787 1.93534 1.91360 1.91521 1.91328 1.91673 1.86849 1.88114 1.89172 1.86788 1.94942 1.94888 1.92160 2.15314 2.10277 2.02591 1.94207 1.92916 1.94191 1.88224 1.88435 1.88174 2.10232 2.09587 2.08458 2.12120 2.05332 2.10866 2.03273 2.10291 2.14752 2.12128 2.04587 2.11599 -3.00045 1.17013 -0.90189 -1.13155 2.06839 -3.13314 -0.00063 -0.01863 3.13265 3.14148 -1.06557 1.09475 -1.02658 1.04956 -3.07330 1.02096 3.09710 -1.02576 1.05073 -3.14156 -1.05139 -1.06459 1.02631 3.11647 -3.11283 -1.02193 1.06823 -0.00895 -3.11980 3.07666 -0.03418 -0.04075 3.10363 -3.12809 0.01629 0.04921 -3.08294 -3.12302 0.02802 -3.12853 0.00299 0.01038 -3.14129 -0.00014 -0.00005 0.00001 0.00017 -0.00010 0.00004 0.00008 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00000 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00003 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00045 -0.00004 0.00025 0.00117 -0.00052 -0.00011 0.00016 -0.00031 0.00009 -0.00004 0.00002 -0.00003 -0.00004 0.00005 0.00010 -0.00001 0.00000 0.00000 0.00004 -0.00013 -0.00002 -0.00016 -0.00009 0.00008 -0.00002 0.00019 -0.00001 -0.00022 -0.00003 -0.00019 -0.00043 -0.00051 0.00026 0.00048 0.00031 -0.00002 0.00009 -0.00004 0.00003 -0.00005 0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00015 -0.00011 -0.00004 -0.00005 0.00009 -0.00009 -0.00009 0.00018 -0.00003 -0.00016 0.00019 -0.00480 -0.00475 -0.00461 -0.00048 -0.00103 -0.00050 0.00005 -0.00025 -0.00006 -0.00170 -0.00219 -0.00124 -0.00166 -0.00216 -0.00121 -0.00160 -0.00209 -0.00114 -0.00024 -0.00024 -0.00026 -0.00027 -0.00027 -0.00029 -0.00010 -0.00010 -0.00012 -0.00052 -0.00079 0.00002 -0.00025 0.00067 0.00059 0.00015 0.00007 0.00051 -0.00006 0.00078 0.00020 0.00011 -0.00009 0.00018 -0.00002 -0.00013 -0.00006 -0.00004 0.00013 0.00000 0.00008 0.00005 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00008 0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00007 0.00002 -0.00003 0.00001 -0.00007 0.00012 -0.00005 0.00001 -0.00011 0.00010 0.00008 0.00005 -0.00012 -0.00010 0.00007 0.00003 0.00004 -0.00008 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00004 0.00007 -0.00003 0.00001 -0.00006 0.00005 0.00006 -0.00003 -0.00002 0.00144 0.00141 0.00156 -0.00020 0.00006 -0.00023 0.00002 0.00022 -0.00029 0.00104 0.00096 0.00088 0.00094 0.00085 0.00078 0.00087 0.00078 0.00071 -0.00021 -0.00019 -0.00024 -0.00014 -0.00011 -0.00016 -0.00011 -0.00008 -0.00013 0.00034 0.00038 0.00009 0.00013 -0.00017 -0.00015 0.00008 0.00009 0.00010 -0.00016 0.00006 -0.00020 -0.00026 0.00027 -0.00028 0.00025 -0.00058 -0.00011 0.00021 0.00129 -0.00052 -0.00003 0.00021 -0.00035 0.00011 -0.00001 0.00001 -0.00003 -0.00002 0.00007 0.00018 0.00000 -0.00001 0.00001 0.00007 -0.00015 0.00000 -0.00018 -0.00017 0.00010 -0.00005 0.00020 -0.00008 -0.00010 -0.00007 -0.00018 -0.00054 -0.00040 0.00033 0.00053 0.00018 -0.00012 0.00015 -0.00002 0.00007 -0.00012 0.00004 0.00005 -0.00002 -0.00001 -0.00007 0.00021 -0.00014 -0.00008 0.00002 0.00007 -0.00008 -0.00014 0.00023 0.00002 -0.00019 0.00017 -0.00336 -0.00334 -0.00305 -0.00068 -0.00098 -0.00073 0.00008 -0.00003 -0.00035 -0.00066 -0.00124 -0.00035 -0.00072 -0.00130 -0.00042 -0.00073 -0.00131 -0.00043 -0.00046 -0.00043 -0.00050 -0.00040 -0.00038 -0.00044 -0.00021 -0.00018 -0.00025 -0.00018 -0.00041 0.00011 -0.00011 0.00050 0.00044 0.00022 0.00016 0.00062 -0.00022 0.00084 0.00000 -0.00015 0.00018 -0.00009 0.00024 3.41309 3.41792 3.43005 3.62334 3.45247 2.53158 2.56871 2.90672 2.92241 2.09210 2.09109 2.08108 2.08330 2.69071 2.69114 2.08925 2.08741 2.08943 2.67914 2.66305 2.06606 1.77418 2.07771 1.93545 1.91355 1.91541 1.91320 1.91663 1.86842 1.88096 1.89118 1.86748 1.94976 1.94941 1.92178 2.15302 2.10293 2.02589 1.94214 1.92904 1.94194 1.88229 1.88433 1.88174 2.10226 2.09608 2.08444 2.12112 2.05334 2.10873 2.03265 2.10276 2.14774 2.12130 2.04568 2.11616 -3.00381 1.16679 -0.90493 -1.13223 2.06741 -3.13387 -0.00056 -0.01866 3.13230 3.14082 -1.06681 1.09440 -1.02730 1.04825 -3.07373 1.02023 3.09579 -1.02619 1.05027 3.14120 -1.05189 -1.06499 1.02593 3.11603 -3.11304 -1.02212 1.06798 -0.00913 -3.12020 3.07677 -0.03430 -0.04025 3.10407 -3.12787 0.01645 0.04983 -3.08317 -3.12218 0.02801 -3.12868 0.00317 0.01029 -3.14105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000031 0.007801 0.002447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251973e-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 R20 R21 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 9 9 10 11 13 10 11 12 7 8 12 13 7 9 14 15 16 17 10 11 18 19 20 12 13 21 1.8064 1.8087 1.815 1.9167 1.8272 1.3397 1.3592 1.5384 1.5464 1.1071 1.1066 1.1013 1.1024 1.4238 1.424 1.1056 1.1046 1.1057 1.4177 1.4093 1.0933 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 12 7 7 7 9 9 14 4 4 4 6 6 16 4 4 10 6 6 6 18 18 19 1 1 8 2 2 8 3 3 5 5 5 11 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 13 9 14 15 14 15 15 6 16 17 16 17 17 10 11 11 18 19 20 19 20 20 8 12 12 8 13 13 5 10 10 11 21 21 101.6633 119.0533 110.887 109.6413 109.7334 109.6228 109.8203 107.0566 107.7816 108.3874 107.0217 111.6938 111.6627 110.0996 123.3659 120.4799 116.0759 111.2723 110.533 111.2631 107.8447 107.9654 107.816 120.4543 120.0845 119.4376 121.5361 117.6466 120.8171 116.4666 120.4878 123.0436 121.5404 117.2197 121.2375 -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 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 8 8 8 7 7 13 13 12 12 9 9 9 14 14 14 15 15 15 7 7 7 14 14 14 15 15 15 4 4 11 11 4 4 10 10 1 1 8 8 2 2 8 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 8 8 12 12 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 16 17 10 11 3 10 11 21 4 16 17 4 16 17 4 16 17 18 19 20 18 19 20 18 19 20 1 12 1 12 2 13 2 13 3 5 3 5 5 21 5 -171.913 67.0438 -51.6743 -64.8331 118.5099 -179.5156 -0.0363 -1.0675 179.4876 179.9935 -61.0528 62.7247 -58.8185 60.1352 -176.0873 58.497 177.4507 -58.7719 60.2023 180.0021 -60.2403 -60.9965 58.8032 178.5609 -178.3522 -58.5524 61.2052 -0.513 -178.7511 176.2796 -1.9585 -2.3345 177.8252 -179.2264 0.9333 2.8195 -176.6396 -178.9358 1.6052 -179.2514 0.1713 0.595 -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 0 248.5162999999999 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497894 0.000000 3.208487 6.165130 0.000000 3.232464 3.258841 5.526187 0.000000 3.991766 3.961482 2.563297 4.599116 0.000000 4.941044 4.965230 7.513587 2.749466 6.772760 0.000000 3.870304 3.894510 6.113893 1.815281 5.268540 1.524669 0.000000 2.739674 2.759710 4.017318 1.789562 2.809592 4.176014 2.790361 0.000000 5.918886 5.936641 8.313017 4.131486 7.635141 1.521591 2.512033 5.299379 0.000000 1.734731 4.031624 2.746192 2.782335 2.417627 4.967175 3.583988 1.397802 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0.02062 -0.01635 -0.00881 0.00120 -0.01939 0.04703 -0.05319 -0.02987 -0.13114 0.00179 0.06595 -0.00341 -0.00015 0.00464 -0.00309 -0.00155 0.00044 -0.00002 -0.00001 -0.00001 -0.00002 -0.00030 -0.00020 -0.00022 -0.00051 -0.00010 -0.00021 0.00001 -0.00005 -0.00004 -0.00054 -0.00015 -0.00030 -0.00024 0.00009 -0.00007 -0.00004 -0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00010 -0.00003 -0.00003 0.02636 0.01444 -0.02087 -0.01481 -0.01413 0.01174 0.01133 0.07063 0.04177 0.09369 0.02525 0.02361 -0.03503 -0.10674 0.13431 0.00714 -0.01042 0.09661 0.06150 -0.00742 0.16930 0.03575 -0.01078 -0.00565 0.01840 0.00323 -0.01756 0.00052 0.00704 -0.00176 -0.02715 -0.05226 0.00127 -0.08141 0.00027 -0.02289 -0.00001 0.00023 -0.03011 -0.03683 0.00444 0.05522 0.00301 -0.00355 0.00832 0.00998 -0.03141 0.08152 -0.05841 -0.00037 -0.01535 -0.02114 0.00098 -0.05486 0.00930 0.05696 -0.07237 -0.03480 -0.02106 -0.12002 0.00075 -0.03188 0.02444 -0.02674 -0.02197 -0.02064 -0.03961 0.04535 -0.07249 0.00012 -0.06435 0.06950 0.05244 -0.04184 0.00739 0.02411 0.14634 0.03213 0.02778 -0.09854 0.07141 -0.03026 -0.01963 -0.04078 0.03289 -0.05413 -0.08741 -0.04676 -0.00839 -0.00753 0.05963 0.00202 -0.00252 0.00530 -0.03211 0.01892 -0.00107 -0.00520 -0.10938 -0.15720 0.06569 -0.06241 0.06058 -0.03712 0.11101 0.16760 0.36140 0.15051 0.06514 0.03069 0.12019 0.07454 0.14184 0.44032 -0.62378 0.38060 -0.05638 1.07292 0.00108 0.59146 0.00283 0.00394 0.01199 -0.00025 0.00613 0.00301 0.01803 -0.00121 -0.00992 0.00411 -0.00059 0.00529 0.02474 0.03904 0.03334 -0.00238 0.02859 -0.00772 -0.01041 0.00950 0.00161 0.00441 0.00105 -0.01045 0.01611 0.00397 0.00785 0.00602 -0.00091 0.00014 0.00003 0.00008 0.00007 0.00157 0.00098 -0.00096 0.00371 -0.00047 0.00289 0.00001 0.00017 0.00026 0.00375 0.00096 0.00225 0.00104 0.00002 0.00033 -0.00027 0.00003 0.00002 -0.00093 0.00039 -0.00001 -0.00047 -0.00003 0.00070 -0.00081 0.00223 -0.00912 0.00816 -0.00291 0.01291 -0.01481 -0.00417 -0.00944 -0.00406 0.01262 -0.00162 0.00785 0.01104 -0.03090 0.07942 0.00263 -0.00458 0.04294 0.01682 0.00025 0.12224 0.02563 -0.01124 -0.00357 -0.00726 -0.00454 -0.00707 0.00240 0.00695 -0.00627 -0.01214 -0.09478 -0.00419 -0.12435 0.00173 -0.04562 -0.00915 -0.00199 -0.02827 -0.15390 -0.01679 0.14873 0.09019 0.01899 -0.06460 0.00401 -0.14014 0.45233 -0.83695 0.02600 -0.33043 -0.05124 0.07619 -0.13578 0.08074 0.45628 -0.71619 -0.01599 -1.17093 -0.92804 0.14136 -0.41414 0.21031 -0.44284 0.21179 -0.22528 -0.39261 1.27513 -1.28666 0.71553 -0.84011 0.44837 0.68464 -0.52698 0.12500 0.87820 1.19533 0.33110 0.27077 -0.82803 1.28928 -1.65746 -0.01463 -0.42559 0.02765 -0.49273 -2.20061 -1.39285 -0.21253 -0.12114 0.88352 0.13094 -0.00001 -0.13878 1.57716 0.11628 0.39165 -1.13419 0.48041 0.42037 -0.27038 -0.12028 0.00261 -0.04536 0.11143 -1.19098 -1.65411 -0.95213 0.92424 0.70026 -0.24146 -0.04698 -0.20672 -0.82351 1.62020 -0.92187 0.23453 -3.33677 0.06504 -2.22062 -0.07486 0.08266 0.03383 0.01266 -0.03711 -0.02172 -0.02069 0.00904 0.04548 0.12013 0.05083 -0.05254 -0.08926 -0.24464 -0.20559 0.02328 -0.11267 0.09532 0.10311 -0.12239 0.00515 -0.06412 0.00276 0.04184 -0.09295 -0.01597 -0.05351 -0.04012 0.00867 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97499 1.00893 1.09813 0.91405 1.80233 1.78470 1.80100 0.22681 0.22830 0.22732 0.92446 0.69949 0.90273 0.89687 0.56320 0.91012 0.74383 1.22402 0.97480 1.00915 1.09578 0.91867 1.79789 1.78804 1.80241 0.22717 0.22798 0.22722 0.86755 0.74270 0.92054 0.82461 0.62347 0.93813 0.74384 1.22401 0.97478 1.00934 1.09767 0.89972 1.79332 1.79371 1.80137 0.22762 0.22736 0.22738 0.80929 0.81581 0.90653 0.73069 0.71158 0.92778 0.74102 1.22739 0.97731 1.00797 1.07261 0.85867 1.78798 1.81345 1.79583 0.21249 0.20823 0.21146 0.56929 0.89787 0.66593 0.23085 0.88599 0.51802 1.15981 0.83022 0.89747 0.73497 1.10579 0.92309 0.88932 0.25171 -0.13329 0.26690 1.17424 0.81430 0.72561 0.59235 0.84127 0.93944 0.89898 0.04665 0.17997 0.12733 1.17428 0.81417 0.72254 0.75895 0.86887 0.96014 0.84807 0.09378 0.30044 0.12707 1.17433 0.81394 0.74082 0.51161 0.88453 0.91340 0.81531 0.02583 -0.12693 0.17390 1.17421 0.81436 0.72688 0.67211 0.91020 0.92773 0.88647 0.19708 0.21172 0.15076 1.17432 0.81383 0.73955 0.67824 0.91607 0.83792 0.85897 -0.10682 -0.00172 0.18146 1.17433 0.81383 0.74569 0.66657 0.89819 0.85741 0.85937 -0.00379 -0.09234 0.20011 1.17429 0.81400 0.75359 0.57109 0.88115 0.86145 0.85896 0.11794 0.06735 0.21942 1.17435 0.81405 0.76776 0.46783 0.88020 0.93490 0.79928 0.14273 0.20590 0.18793 0.51581 0.26034 0.51586 0.26095 0.51363 0.21565 0.51376 0.21660 0.51449 0.27117 0.51423 0.25650 0.51452 0.27168 0.51502 0.20235 -3.1174 0.5122 -1.0092 3.3165 -104.3714 -103.4158 -106.5693 3.7944 4.7472 -0.6638 0.4141 1.3697 -1.7838 3.7944 4.7472 -0.6638 -77.9327 32.8583 -28.3513 1.9770 8.5187 -2.1387 -1.0199 9.4142 -13.4246 -0.0730 -3612.1064 -1702.8683 -419.0140 152.2153 61.2505 165.2203 -15.3117 44.1113 -3.7803 -869.4591 -693.2116 -359.3372 -3.1887 4.3617 47.9352 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.5162999999999 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634697 0.000000 3.244988 6.364754 0.000000 3.344550 3.297650 5.675617 0.000000 4.066222 4.047206 2.693736 4.676913 0.000000 4.705859 5.426056 7.465574 2.800217 6.923865 0.000000 3.438875 4.551940 5.971819 1.916703 5.438769 1.538356 0.000000 2.810302 2.827294 4.134418 1.827243 2.850566 4.258382 2.903207 0.000000 5.486624 6.677908 8.153209 4.224721 7.870889 1.546417 2.540522 5.438606 0.000000 1.806438 4.114637 2.813371 2.868424 2.424013 4.937534 3.467855 1.423826 5.912119 0.000000 4.102352 1.808739 4.561571 2.829525 2.416102 5.244062 3.981816 1.423993 6.421785 2.416087 0.000000 2.800115 4.552558 1.814991 4.170110 1.339668 6.257757 4.746590 2.453838 7.144252 1.417706 2.747222 0.000000 4.576387 2.761033 3.975019 4.146808 1.359188 6.499095 5.128684 2.463759 7.564328 2.772762 1.409306 2.326071 0.000000 4.696936 5.903825 7.709325 2.945650 7.336002 1.107093 2.176494 4.578490 2.183334 5.181284 5.679191 6.574476 6.961187 0.000000 5.481431 5.028111 8.069769 2.943784 7.170817 1.106550 2.177271 4.479103 2.185472 5.414050 5.220529 6.688708 6.544292 1.780103 0.000000 2.696545 5.298188 5.426252 2.493638 5.404296 2.198141 1.101276 3.125849 2.817320 3.217822 4.392323 4.486693 5.368853 2.538267 3.104753 0.000000 3.917866 4.268561 5.932400 2.475128 5.166968 2.198638 1.102444 2.963088 2.830851 3.578208 3.757261 4.649094 4.796802 3.104692 2.530916 1.806280 0.000000 5.117410 7.268394 7.830598 4.573999 7.919564 2.203240 2.808098 5.628819 1.105581 5.838869 6.752462 7.045606 7.800379 2.546811 3.111951 2.634831 3.205772 0.000000 6.451796 7.411686 9.219746 4.993340 8.901216 2.193139 3.503030 6.375144 1.104613 6.922948 7.327263 8.190598 8.529356 2.521111 2.522271 3.828891 3.838758 1.786322 0.000000 5.848563 6.574809 8.186519 4.573975 7.765945 2.203191 2.808300 5.548392 1.105670 6.047237 6.370342 7.152484 7.429238 3.110639 2.550783 3.185464 2.649760 1.788547 1.786068 0.000000 5.668158 2.893596 4.789284 5.015469 2.098130 7.336680 6.031622 3.460808 8.400630 3.865651 2.186223 3.300473 1.093314 7.843909 7.263574 6.363741 5.610667 8.712834 9.337075 8.192162 0.000000 0.5433553 0.3411946 0.2267043 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= 169 169 169 170 170 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 6105 NPrTT= 28734 LenC2= 5207 LenP2D= 15943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.38D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2141.55220953160 -2141.54571749293 0.006492038666 -2141.67425884904 -0.128541356111 -2141.32083297330 0.353425875745 -2141.74253280475 -0.421699831451 -2141.77042647676 -0.027893672011 -2141.77358201212 -0.003155535355 -2141.77390476109 -0.000322748979 -2141.77393582927 -0.000031068171 -2141.77394065662 -0.000004827351 -2141.77413552950 -0.000194872879 -2141.77413573906 -0.000000209563 -2141.77413565283 0.000000086224 -2141.77413581590 -0.000000163070 -2141.77413582168 -0.000000005774 -2141.77413582221 -0.000000000532 -2141.77413582225 -0.000000000037 -2141.77413582228 -0.000000000032 -2141.77413582225 0.000000000029 -2141.77413582 19 2.136074717006e+03 -7.488721876695e+03 2.001790493187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.22647666e+00 2.01520423e-01 -3.97045344e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.010060742 -0.028987787 0.007872784 -0.021663436 0.029325597 0.004012178 0.022551910 -0.036555695 -0.003919442 -0.003955896 0.002144211 0.040353297 -0.009870090 0.001809586 0.003693435 -0.000757476 0.000296088 0.004565999 -0.008595427 -0.003331372 -0.023618959 -0.014910501 0.001576916 0.000883731 -0.002454550 -0.000752191 -0.003755370 0.000944740 0.007986202 -0.001049212 0.012344633 -0.016126538 -0.002023557 0.015414850 0.025828979 -0.009571660 0.024497075 0.010608230 -0.011296933 0.001130070 -0.003993502 0.005821669 -0.000298768 0.005024438 0.005077705 0.001880148 -0.005519268 -0.002949492 0.000217317 0.005177931 -0.003921241 0.001197101 -0.005546930 -0.004514475 -0.006505269 -0.000983220 0.000474141 -0.000437060 0.004876874 -0.005394612 -0.000668627 0.007141449 -0.000739983 0.040353297 0.012337860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2141.79141227391 -2141.79214301718 -0.000730743265 -2141.79214243515 0.000000582028 -2141.79214417810 -0.000001742956 -2141.79231893579 -0.000174757689 -2141.79231903070 -0.000000094908 -2141.79231878604 0.000000244656 -2141.79231914700 -0.000000360952 -2141.79231916181 -0.000000014813 -2141.79231916235 -0.000000000538 -2141.79231916235 0.000000000002 -2141.79231916240 -0.000000000052 -2141.79231916 12 2.135057006112e+03 -7.433699808098e+03 1.974940000431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889706. IVT= 115780 IEndB= 115780 NGot= 939524096 MDV= 812501971 LenX= 812501971 LenY= 812469846 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= 15931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -100.734763 -100.729564 -100.719065 -88.109596 -14.045277 -10.024512 -10.012121 -10.003871 -9.994006 -9.979106 -9.943483 -9.917648 -9.900916 -9.213645 -9.208392 -9.197939 -7.710437 -7.039846 -7.034580 -7.025787 -7.024723 -7.024112 -7.020411 -7.019618 -7.010215 -7.008994 -5.734425 -5.728916 -5.718762 -0.926992 -0.833821 -0.826990 -0.787098 -0.762147 -0.738725 -0.696585 -0.689178 -0.625071 -0.594265 -0.570580 -0.542936 -0.505030 -0.476040 -0.441914 -0.437567 -0.422363 -0.419732 -0.405590 -0.393366 -0.382867 -0.368723 -0.350132 -0.340942 -0.335245 -0.319479 -0.312632 -0.306531 -0.303015 -0.295439 -0.293462 -0.277964 -0.267413 -0.248769 -0.243517 -0.217400 -0.103649 -0.085272 -0.073471 -0.038186 -0.010346 -0.001697 0.021874 0.048620 0.085532 0.097101 0.111567 0.124887 0.141571 0.151214 0.153475 0.158664 0.167687 0.181701 0.193253 0.204915 0.215272 0.233835 0.241695 0.251997 0.261286 0.265854 0.272959 0.281800 0.293906 0.303206 0.307550 0.316806 0.336313 0.342663 0.349851 0.351999 0.365734 0.371000 0.401625 0.409747 0.432489 0.440614 0.453568 0.461341 0.470525 0.501534 0.520917 0.545161 0.566496 0.568889 0.602283 0.616301 0.626029 0.637496 0.646369 0.666968 0.676355 0.702880 0.726946 0.740554 0.745606 0.785282 0.805912 0.823918 0.846115 0.867583 0.899571 0.904581 0.928434 0.943871 0.960470 0.997149 1.021002 1.039799 1.067050 1.086397 1.103567 1.130128 1.148824 1.176401 1.201945 1.244722 1.327447 1.401234 5.122201 5.143171 5.240089 5.840821 5.853057 5.855275 5.870947 5.883581 5.887945 5.895177 5.903072 5.953269 7.424470 8.734643 8.838456 8.908327 22.241540 22.476851 22.483645 22.542819 22.592876 22.595460 22.632471 22.688392 31.478289 191.682872 217.622032 217.746213 217.823344 137.016791 137.016844 137.016826 121.096118 22.045256 15.956108 15.955475 15.955068 15.955803 15.954675 15.957555 15.958732 15.957724 21.398346 21.398391 21.398264 18.392999 20.478719 20.478790 20.497549 20.498479 20.478626 20.497821 20.498433 20.497439 20.498616 17.452038 17.460919 17.474109 1.862668 2.255496 2.413270 2.838806 2.284394 1.788815 2.423923 1.853766 1.600174 1.966419 2.047075 1.348819 1.477021 1.701221 2.080884 0.909920 1.166709 2.083506 1.518148 1.133173 1.978927 1.114160 1.560206 1.598155 1.593487 1.364382 1.589893 1.560796 2.077698 2.248928 2.293351 2.409413 1.993720 2.138876 2.029615 1.980178 1.766306 1.813107 2.613016 2.906650 2.158903 2.865294 2.611793 2.051508 1.041363 1.162759 1.203313 1.458044 1.247434 1.360578 1.210356 1.019604 1.315210 1.160606 1.093734 1.327557 1.387010 1.340148 1.395971 1.361580 1.247309 1.534646 1.879422 1.510873 1.461674 1.554231 1.530037 1.567055 1.928392 1.736049 2.231322 1.858199 2.248697 1.918055 2.558471 1.737487 2.555387 2.238177 2.254024 2.560307 2.430613 3.252641 2.564454 2.871574 2.687398 2.634275 2.564801 2.499661 2.415982 2.989508 2.853847 3.040481 3.134211 3.048913 2.794574 2.733852 2.768966 2.652579 2.937062 2.838184 2.933289 3.082019 2.815438 2.885169 2.880359 3.002666 2.998620 2.937424 3.000436 2.573948 2.607384 2.760145 3.436111 3.329575 3.004536 3.021251 3.675724 3.269190 2.723004 4.022534 13.874561 13.868035 13.893607 16.519611 16.519548 16.515061 16.580629 16.523956 16.568704 16.506958 16.577675 16.507382 29.775357 34.808569 34.883835 34.919879 57.405451 57.408240 57.411222 57.401238 57.397451 57.394759 57.373965 57.386206 80.069507 495.254832 561.848888 561.988756 562.072923 2.135057006112D+03 PT1644S Wed Aug 2 16:33:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S N C C C C C C C C H H H H H H H H 0.068721 0.046053 0.078203 0.317656 0.074005 -0.340139 -0.668307 0.073272 -0.671529 -0.091823 -0.119374 -0.319237 -0.374938 0.223854 0.223190 0.270722 0.269638 0.214339 0.229269 0.213799 0.282626 0.00000 -10.02451 -10.01212 -10.00387 -9.99401 -9.97911 -9.94348 -9.91765 -9.90092 -9.21365 -9.20839 -9.19794 -7.71044 -7.03985 -7.03458 -7.02579 -7.02472 -7.02411 -7.02041 -7.01962 -7.01021 -7.00899 -5.73443 -5.72892 -5.71876 -0.92699 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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 -100.73476 -100.72956 -100.71906 -88.10960 -14.04528 -10.02451 -10.01212 -10.00387 -9.99401 -9.97911 -9.94348 -9.91765 -9.90092 -9.21365 -9.20839 -9.19794 -7.71044 -7.03985 -7.03458 -7.02579 -7.02472 -7.02411 -7.02041 -7.01962 -7.01021 -7.00899 -5.73443 -5.72892 -5.71876 -0.92699 -0.83382 -0.82699 -0.78710 -0.76215 -0.73873 -0.69659 -0.68918 -0.62507 -0.59426 -0.57058 -0.54294 -0.50503 -0.47604 -0.44191 -0.43757 -0.42236 -0.41973 -0.40559 -0.39337 -0.38287 -0.36872 -0.35013 -0.34094 -0.33524 -0.31948 -0.31263 -0.30653 -0.30301 -0.29544 -0.29346 -0.27796 -0.26741 -0.24877 -0.24352 -0.21740 -0.10365 -0.08527 -0.07347 -0.03819 -0.01035 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6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22398 0.97517 1.00924 1.09753 0.92123 1.80043 1.78457 1.80204 0.22714 0.22864 0.22746 0.89751 0.69316 0.91329 0.88551 0.60353 0.94477 0.74385 1.22399 0.97501 1.00959 1.09593 0.92451 1.79943 1.78637 1.80131 0.22733 0.22849 0.22766 0.88380 0.71628 0.90241 0.87805 0.63661 0.93894 0.74386 1.22398 0.97504 1.00973 1.09790 0.90714 1.79676 1.78989 1.80036 0.22768 0.22812 0.22778 0.84852 0.76143 0.88975 0.82763 0.68978 0.92597 0.74107 1.22730 0.97841 1.00734 1.08299 0.86323 1.78759 1.81021 1.79672 0.21270 0.20887 0.21156 0.56059 0.85390 0.67272 0.28420 0.83309 0.58952 1.15972 0.83036 0.89012 0.72224 1.12029 0.92434 0.89228 0.26760 -0.15881 0.27340 1.17429 0.81432 0.72424 0.61212 0.83152 0.92868 0.89763 0.04388 0.16849 0.14019 1.17441 0.81416 0.72525 0.76657 0.85076 0.93810 0.82674 0.09471 0.26220 0.15970 1.17443 0.81400 0.74242 0.54717 0.86983 0.89744 0.80187 0.04296 -0.13656 0.19169 1.17426 0.81438 0.72523 0.68680 0.90236 0.91367 0.88535 0.19878 0.20287 0.16458 1.17446 0.81387 0.74023 0.70292 0.88052 0.80520 0.85741 -0.11489 -0.01202 0.18105 1.17449 0.81385 0.74567 0.71146 0.89506 0.81365 0.83226 -0.02762 -0.08046 0.22052 1.17438 0.81411 0.74653 0.61582 0.86385 0.84265 0.83823 0.13526 0.05155 0.20563 1.17439 0.81412 0.76781 0.48531 0.88326 0.92346 0.78620 0.12816 0.18853 0.19109 0.51157 0.26946 0.51170 0.26526 0.50855 0.22365 0.50986 0.22399 0.50996 0.27494 0.50991 0.26216 0.50999 0.27646 0.50986 0.20980 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl S N C C C C C C C C H H H H H H H H 0.020931 0.000435 0.028678 0.277991 0.078469 -0.335354 -0.612593 0.054757 -0.668285 -0.028750 -0.098866 -0.287995 -0.342305 0.218971 0.223047 0.267800 0.266153 0.215107 0.227925 0.213546 0.280338 0.00000 -1.32423554e+00 1.72607248e-01 -3.06983502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3659 0.4387 -0.7803 3.4829 -102.9422 -104.8763 -106.7688 6.0937 5.0007 -1.0333 1.9203 -0.0139 -1.9064 6.0937 5.0007 -1.0333 -78.0497 4.9700 -11.7732 5.3182 4.1672 3.4618 -3.1202 1.0300 -6.3313 0.1259 -3614.6463 -1904.5877 -438.0222 71.1455 118.6784 71.6176 -176.7606 90.3437 -177.6350 -898.0654 -695.1999 -402.2618 -59.7011 19.4470 8.8010 0 -2141.7923192 8.62E-9 6.572E-5 1.4276612,-0.010307,-1.4173542,4.530532,3.7178678,-0.7682369 C01 [X(C8H8Cl3N1S1)] -1.3242355 0.1726072 -0.3069835 @ 0.000035555 0.000135004 -0.000019064 0.000012330 -0.000045292 -0.000001888 0.000003441 -0.000001169 -0.000029816 0.000172174 0.000053210 0.000080988 0.000111014 -0.000023487 -0.000056972 0.000094784 0.000026811 0.000009071 -0.000200819 -0.000084720 -0.000152768 -0.000132439 -0.000032279 0.000065560 -0.000014704 -0.000025172 -0.000006058 -0.000060267 -0.000197463 0.000020852 0.000054391 0.000115075 -0.000017977 -0.000007268 0.000042867 0.000060158 -0.000132463 0.000054488 0.000030795 -0.000007136 -0.000008928 0.000004043 -0.000011820 -0.000009145 0.000007744 0.000033027 0.000007002 0.000010045 0.000027429 0.000002281 0.000002793 0.000004373 -0.000007018 -0.000008841 0.000002477 -0.000000501 0.000005312 -0.000001517 -0.000001837 -0.000008318 0.000017437 0.000000274 0.000004339 248.5162999999999 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000108978 EM64L-G09RevD.01 2-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl3NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.5162999999999 0 1 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27039.inp" -scrdir="/scratch/" chk=000108978-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000108978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 32 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 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 3 0 2 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 (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| 0.000254 0.000074 0.103350 0.036314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.761993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1181.9105166031 178 392 178 65 65 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 21 21 21 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 0 248.5162999999999 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634697 0.000000 3.244987 6.364754 0.000000 3.344550 3.297650 5.675617 0.000000 4.066221 4.047205 2.693736 4.676913 0.000000 4.705859 5.426055 7.465574 2.800216 6.923864 0.000000 3.438876 4.551940 5.971819 1.916703 5.438769 1.538355 0.000000 2.810301 2.827294 4.134418 1.827243 2.850566 4.258381 2.903207 0.000000 5.486624 6.677908 8.153209 4.224721 7.870889 1.546417 2.540522 5.438606 0.000000 1.806438 4.114637 2.813371 2.868425 2.424012 4.937534 3.467856 1.423825 5.912119 0.000000 4.102352 1.808740 4.561570 2.829526 2.416101 5.244062 3.981816 1.423994 6.421785 2.416087 0.000000 2.800115 4.552558 1.814991 4.170110 1.339668 6.257756 4.746590 2.453838 7.144252 1.417705 2.747221 0.000000 4.576387 2.761034 3.975018 4.146809 1.359188 6.499095 5.128685 2.463760 7.564328 2.772762 1.409307 2.326070 0.000000 4.696937 5.903824 7.709325 2.945650 7.336002 1.107093 2.176493 4.578489 2.183334 5.181284 5.679191 6.574475 6.961188 0.000000 5.481432 5.028111 8.069768 2.943784 7.170817 1.106550 2.177271 4.479103 2.185472 5.414050 5.220530 6.688708 6.544292 1.780103 0.000000 2.696545 5.298188 5.426251 2.493639 5.404295 2.198141 1.101276 3.125849 2.817321 3.217821 4.392323 4.486693 5.368853 2.538268 3.104754 0.000000 3.917866 4.268562 5.932399 2.475128 5.166968 2.198637 1.102443 2.963089 2.830850 3.578208 3.757262 4.649094 4.796802 3.104692 2.530915 1.806280 0.000000 5.117409 7.268394 7.830597 4.573998 7.919563 2.203240 2.808098 5.628819 1.105581 5.838869 6.752462 7.045605 7.800379 2.546810 3.111951 2.634831 3.205771 0.000000 6.451797 7.411686 9.219746 4.993340 8.901216 2.193140 3.503029 6.375144 1.104613 6.922948 7.327263 8.190598 8.529356 2.521111 2.522271 3.828892 3.838758 1.786323 0.000000 5.848563 6.574808 8.186519 4.573975 7.765945 2.203192 2.808300 5.548392 1.105670 6.047237 6.370342 7.152484 7.429239 3.110639 2.550782 3.185465 2.649759 1.788547 1.786068 0.000000 5.668158 2.893597 4.789283 5.015470 2.098129 7.336680 6.031622 3.460809 8.400631 3.865650 2.186223 3.300473 1.093314 7.843909 7.263575 6.363741 5.610668 8.712834 9.337076 8.192162 0.000000 C8H8Cl3NS 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 0 248.5162999999999 AuxInfo=1/0/N:9,6,7,13,11,10,8,12,2,1,3,5,4/CRV:4.3,5.3,6.3,7.3,8.3,12.2/rA:21ClClClSN2CCC3CC3C3C3C3HHHHHHHH/rB:;;;;;s4s6;s4;s6;s1s8;s2s8;s3s5s10;s5s11;s6;s6;s7;s7;s9;s9;s9;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.5433554 0.3411946 0.2267043 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= 6105 NPrTT= 28734 LenC2= 5207 LenP2D= 15943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.38D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 168 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2141.58110218947 -2141.50238392494 0.078718264534 -2141.63910824862 -0.136724323681 -2141.50037164242 0.138736606201 -2141.78213082463 -0.281759182213 -2141.78743144383 -0.005300619198 -2141.79176331554 -0.004331871714 -2141.79202818517 -0.000264869633 -2141.79204140811 -0.000013222933 -2141.79204600263 -0.000004594519 -2141.79229445284 -0.000248450215 -2141.79229457260 -0.000000119758 -2141.79229440120 0.000000171395 -2141.79229470816 -0.000000306960 -2141.79229472101 -0.000000012849 -2141.79229472151 -0.000000000500 -2141.79229472157 -0.000000000055 -2141.79229472153 0.000000000036 -2141.79229472 18 2.135057111406e+03 -7.433700088202e+03 1.974940165471e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129889994. IVT= 116068 IEndB= 116068 NGot= 939524096 MDV= 812501683 LenX= 812501683 LenY= 812469558 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= 15931 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129780458. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.11D-14 1.52D-09 XBig12= 3.48D+02 1.01D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.11D-14 1.52D-09 XBig12= 1.07D+02 1.60D+00. 63 vectors produced by pass 2 Test12= 1.11D-14 1.52D-09 XBig12= 1.15D+00 1.83D-01. 63 vectors produced by pass 3 Test12= 1.11D-14 1.52D-09 XBig12= 2.04D-03 6.30D-03. 50 vectors produced by pass 4 Test12= 1.11D-14 1.52D-09 XBig12= 5.36D-07 8.89D-05. 11 vectors produced by pass 5 Test12= 1.11D-14 1.52D-09 XBig12= 4.62D-11 6.29D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.52D-09 XBig12= 8.10D-15 8.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.959 4.702 168.468 -10.976 3.797 79.846 316.881 19.087 341.770 -42.568 14.889 137.974 (Enter /mnt/data/applications/G09/g09/l716.exe) PT828.800S Wed Aug 2 16:37:40 2017 -100.73477 -100.72957 -100.71906 -88.10958 -14.04527 -10.02450 -10.01211 -10.00387 -9.99400 -9.97910 -9.94348 -9.91765 -9.90091 -9.21365 -9.20840 -9.19794 -7.71043 -7.03985 -7.03459 -7.02579 -7.02473 -7.02411 -7.02042 -7.01962 -7.01022 -7.00900 -5.73442 -5.72891 -5.71875 -0.92699 -0.83382 -0.82699 -0.78710 -0.76215 -0.73872 -0.69658 -0.68917 -0.62507 -0.59426 -0.57058 -0.54294 -0.50503 -0.47604 -0.44191 -0.43757 -0.42236 -0.41973 -0.40559 -0.39336 -0.38287 -0.36872 -0.35013 -0.34094 -0.33524 -0.31948 -0.31263 -0.30653 -0.30301 -0.29544 -0.29347 -0.27796 -0.26741 -0.24877 -0.24352 -0.21739 -0.10364 -0.08527 -0.07346 -0.03819 -0.01034 -0.00169 0.02188 0.04862 0.08554 0.09710 0.11157 0.12488 0.14158 0.15122 0.15347 0.15867 0.16769 0.18171 0.19326 0.20492 0.21528 0.23390 0.24168 0.25202 0.26129 0.26587 0.27296 0.28180 0.29393 0.30320 0.30756 0.31678 0.33631 0.34265 0.34984 0.35201 0.36572 0.37105 0.40163 0.40975 0.43250 0.44063 0.45358 0.46131 0.47052 0.50154 0.52091 0.54516 0.56648 0.56887 0.60227 0.61630 0.62602 0.63752 0.64639 0.66696 0.67634 0.70288 0.72692 0.74054 0.74560 0.78529 0.80589 0.82393 0.84612 0.86760 0.89959 0.90458 0.92843 0.94388 0.96048 0.99713 1.02098 1.03980 1.06705 1.08640 1.10356 1.13017 1.14882 1.17641 1.20196 1.24473 1.32746 1.40129 5.12220 5.14317 5.24009 5.84083 5.85308 5.85525 5.87096 5.88358 5.88794 5.89510 5.90309 5.95329 7.42447 8.73466 8.83844 8.90834 22.24155 22.47686 22.48365 22.54282 22.59288 22.59546 22.63247 22.68840 31.47829 191.68288 217.62203 217.74620 217.82334 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 Cl Cl Cl S N C C C C C C C C H H H H H H H H 0.020880 0.000534 0.028690 0.277956 0.078453 -0.335373 -0.612613 0.054842 -0.668278 -0.028701 -0.099079 -0.287966 -0.342234 0.218980 0.223053 0.267805 0.266159 0.215103 0.227924 0.213545 0.280320 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl S N C C C C C C C C 0.020880 0.000534 0.028690 0.277956 0.078453 0.106659 -0.078649 0.054842 -0.011705 -0.028701 -0.099079 -0.287966 -0.061914 0.00000 1.31098307e+00 -3.74008575e-02 3.96654120e-01 1.82959214e+02 4.70243328e+00 1.68467558e+02 -1.09764532e+01 3.79681377e+00 7.98464021e+01 -6.7756 -4.6698 -0.0026 -0.0018 0.0020 4.6489 22.2729 33.9354 41.7253 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 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 21.7578 33.8273 41.6836 81.3414 90.6338 110.8013 182.3225 188.9664 202.3385 222.5556 225.5835 259.7873 309.6372 314.8911 331.3864 358.0787 459.0968 468.4109 526.1382 546.9750 578.6222 675.7483 713.9664 739.0834 753.7177 790.0876 859.8234 893.8045 900.2546 1003.0805 1044.5753 1045.8598 1103.7166 1127.6364 1182.8411 1215.8582 1245.9050 1279.1049 1288.3306 1304.9177 1333.0798 1375.6871 1391.6236 1454.2975 1476.5887 1477.2185 1486.7602 1494.6615 1499.3477 2980.8594 2993.4768 3034.6139 3043.1122 3079.9304 3083.5871 3119.0246 3170.6554 2.1375 3.4558 6.9644 11.7439 3.6778 3.8506 11.2277 8.6606 26.0956 2.3415 1.5737 7.7406 7.6577 28.5433 4.4212 14.0308 8.5528 14.8813 5.1532 12.3469 10.3318 5.7167 10.2181 8.2861 1.0822 11.3577 1.1782 1.4220 1.8956 11.3306 2.5074 1.2397 2.2131 8.3827 2.4062 1.4227 1.2071 5.4786 1.2297 11.5633 1.4116 1.9101 1.2004 1.0902 1.0480 1.0420 1.0855 8.6158 9.2838 1.0354 1.0599 1.0568 1.1013 1.1017 1.0994 1.1095 1.0935 0.0006 0.0023 0.0071 0.0458 0.0178 0.0279 0.2199 0.1822 0.6295 0.0683 0.0472 0.3078 0.4326 1.6675 0.2861 1.0600 1.0621 1.9237 0.8405 2.1764 2.0381 1.5380 3.0688 2.6668 0.3622 4.1772 0.5132 0.6693 0.9052 6.7170 1.6119 0.7989 1.5884 6.2802 1.9835 1.2391 1.1040 5.2812 1.2025 11.6011 1.4780 2.1299 1.3697 1.3585 1.3463 1.3397 1.4137 11.3405 12.2964 5.4206 5.5959 5.7340 6.0086 6.1571 6.1591 6.3593 6.4766 0.2302 0.7477 0.1186 0.0909 0.8763 0.7187 0.5414 0.5210 0.1617 0.1837 0.0856 1.8749 1.4784 0.3570 0.3213 2.0737 4.7467 4.5276 7.9769 43.9908 1.6128 21.0965 24.4744 3.2895 8.1833 49.6707 0.6676 14.0894 12.5583 25.0018 7.5640 1.5533 18.0835 13.6552 128.9694 0.7874 10.0519 79.2293 5.9040 2.1715 7.3591 129.2914 12.3644 6.7986 4.4721 14.3621 12.9276 32.2945 15.4985 32.7182 17.7879 16.3775 3.3494 41.9956 39.6150 19.5311 3.2603 17 17 17 16 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.05 -0.01 -0.02 0.04 -0.03 0.00 -0.03 0.02 0.01 -0.01 -0.03 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