Gaussian 09 GINC-KIMIK2034 CBGUSER 000099466 EM64L-G09RevD.01 28-Jun-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 273.1383999999999 0 1 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28915.inp" -scrdir="/scratch/" chk=000099466.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 000099466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 6 6 6 7 7 8 9 9 11 11 12 12 13 14 14 13 15 9 10 10 8 7 8 10 11 12 9 16 17 13 18 14 19 15 15 20 1.7286 1.7292 1.7918 1.7602 1.6761 1.2291 1.4358 1.4014 1.3941 1.3949 1.395 1.5022 1.0931 1.0928 1.3948 1.0833 1.3948 1.0846 1.3948 1.395 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 8 6 6 11 5 5 6 3 3 3 8 8 16 3 3 4 7 7 13 7 7 14 1 1 11 12 12 15 2 2 13 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 10 10 11 12 12 6 9 9 8 16 17 16 17 17 4 6 6 13 18 18 14 19 19 11 15 15 15 20 20 13 14 14 93.9221 119.1207 124.1319 116.7424 120.0157 119.9888 119.9955 127.4304 120.582 111.98 106.5026 110.5464 110.2896 109.3275 109.8956 110.207 120.1448 109.407 130.3282 120.0053 122.5169 116.9592 120.0019 123.174 116.6714 117.8545 122.1485 119.997 119.9955 119.0704 120.9271 122.1699 117.8252 120.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 10 10 10 9 9 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 11 11 5 5 5 6 6 6 7 7 18 18 7 7 19 19 1 1 11 11 12 12 20 20 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 4 6 11 12 11 12 5 9 5 9 3 4 3 4 13 18 13 18 14 19 14 19 3 16 17 3 16 17 1 15 1 15 15 20 15 20 2 14 2 14 2 13 2 13 11.1529 -107.5115 130.358 166.5689 -9.8472 -150.0027 30.0009 29.1598 -150.8365 3.3968 -177.6137 -175.827 3.1626 -173.6527 10.4135 5.5281 -170.4058 179.9961 8.511 -0.0076 -171.4926 179.9949 4.6406 -0.0014 -175.3557 169.0719 -71.4682 49.6103 -9.9961 109.4639 -129.4577 179.9713 0.009 -8.081 171.9567 0.0089 -179.0401 175.658 -3.391 0.0219 -179.9622 179.9826 -0.0015 -179.9922 -0.0074 -0.9612 179.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 120 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 20 20 20 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= 6786 NPrTT= 32711 LenC2= 5786 LenP2D= 18401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.63D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00458 0.01323 0.01609 0.01969 0.02078 0.02155 0.02156 0.02157 0.02158 0.02192 0.02216 0.02377 0.02926 0.04445 0.05841 0.07727 0.10840 0.11713 0.15057 0.16018 0.16036 0.21237 0.22547 0.23790 0.23914 0.24629 0.24766 0.24997 0.25007 0.25072 0.25542 0.26516 0.27593 0.29709 0.31543 0.32568 0.33114 0.34453 0.34500 0.35141 0.35616 0.35983 0.39382 0.40022 0.42448 0.42577 0.44262 0.45921 0.46437 0.46734 0.48387 0.50231 0.91272 RFO step: Lambda=-3.55895097D-08. 1 2 0.00099374 0.00000068 0.00000049 0.00000016 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3.41558 3.41354 3.56150 3.45419 3.16913 2.36327 2.73961 2.70230 2.67396 2.66574 2.66653 2.88219 2.08105 2.08089 2.65955 2.06447 2.66263 2.06517 2.66930 2.66503 2.06595 1.60885 2.08812 2.12992 2.06509 2.08374 2.08839 2.11080 2.16587 2.16489 1.95242 1.87715 1.92047 1.92199 1.91877 1.91482 1.91045 2.13752 1.92092 2.22467 2.08122 2.10879 2.09316 2.08369 2.10350 2.09597 2.06621 2.11739 2.09959 2.09654 2.10328 2.08337 2.11664 2.07205 2.09449 0.00165 -2.08816 2.08756 3.11399 -0.01523 -2.07326 1.04456 1.08002 -2.08535 -0.01297 3.12656 3.11738 -0.02628 -3.12602 0.02872 0.02711 -3.10133 3.12576 -0.02083 0.00825 -3.13834 -3.12049 0.01356 -0.00305 3.13101 -3.13135 -1.04046 1.06136 0.01231 2.10320 -2.07816 3.13859 -0.00665 0.00195 3.13989 -0.00378 3.14019 -3.13787 0.00610 -0.00259 3.13777 -3.14042 -0.00006 -3.13747 0.00533 0.00178 -3.13861 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00005 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 -0.00002 -0.00003 -0.00006 0.00001 -0.00012 -0.00008 0.00010 0.00009 -0.00002 -0.00009 -0.00004 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00007 -0.00008 0.00004 -0.00007 0.00004 0.00000 -0.00005 0.00004 -0.00001 -0.00005 0.00006 0.00000 -0.00007 0.00007 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00004 0.00004 -0.00056 -0.00064 -0.00069 0.00009 0.00014 -0.00106 -0.00123 -0.00073 -0.00090 -0.00044 -0.00052 -0.00076 -0.00083 0.00005 0.00011 0.00037 0.00043 -0.00008 -0.00038 0.00010 -0.00021 0.00015 0.00000 -0.00003 -0.00017 0.00078 0.00088 0.00092 0.00086 0.00095 0.00099 0.00001 -0.00011 0.00031 0.00019 -0.00002 0.00022 0.00012 0.00036 -0.00036 -0.00006 -0.00024 0.00006 0.00030 0.00000 0.00006 -0.00023 -0.00003 -0.00005 -0.00006 -0.00004 0.00003 0.00001 0.00008 0.00001 0.00002 0.00005 0.00001 -0.00005 -0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00000 -0.00005 -0.00002 -0.00001 0.00002 -0.00006 0.00009 -0.00003 0.00006 0.00000 -0.00006 0.00005 -0.00007 0.00002 -0.00001 0.00007 -0.00019 0.00011 0.00002 0.00000 -0.00005 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00009 -0.00003 -0.00001 0.00005 -0.00005 0.00000 0.00006 0.00002 -0.00003 0.00001 -0.00030 -0.00047 -0.00039 0.00005 0.00001 -0.00062 -0.00059 -0.00035 -0.00032 -0.00035 -0.00031 -0.00061 -0.00058 0.00006 0.00001 0.00033 0.00029 -0.00001 0.00043 -0.00005 0.00039 -0.00013 0.00004 -0.00009 0.00007 0.00056 0.00071 0.00078 0.00052 0.00067 0.00075 0.00016 0.00020 -0.00028 -0.00024 0.00008 -0.00007 -0.00008 -0.00024 0.00024 -0.00016 0.00020 -0.00020 -0.00033 0.00006 -0.00018 0.00022 0.00010 0.00007 -0.00008 -0.00007 -0.00003 0.00001 -0.00005 -0.00006 0.00011 0.00013 -0.00002 -0.00014 -0.00006 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00005 -0.00002 -0.00002 0.00004 -0.00004 0.00009 -0.00005 0.00003 0.00003 -0.00005 0.00002 -0.00008 0.00006 -0.00002 0.00014 -0.00027 0.00015 -0.00005 0.00004 -0.00005 -0.00006 0.00010 -0.00003 -0.00004 0.00006 0.00007 -0.00006 -0.00001 -0.00005 0.00002 0.00003 -0.00007 0.00001 0.00006 0.00001 -0.00007 0.00006 -0.00086 -0.00111 -0.00108 0.00014 0.00015 -0.00168 -0.00183 -0.00108 -0.00122 -0.00079 -0.00083 -0.00137 -0.00141 0.00010 0.00012 0.00070 0.00072 -0.00009 0.00004 0.00005 0.00019 0.00002 0.00004 -0.00012 -0.00010 0.00134 0.00159 0.00170 0.00138 0.00163 0.00174 0.00016 0.00008 0.00003 -0.00005 0.00006 0.00015 0.00004 0.00012 -0.00012 -0.00023 -0.00003 -0.00014 -0.00004 0.00007 -0.00012 -0.00001 3.41568 3.41361 3.56142 3.45412 3.16911 2.36329 2.73956 2.70224 2.67407 2.66588 2.66651 2.88205 2.08098 2.08091 2.65949 2.06445 2.66263 2.06518 2.66925 2.66500 2.06592 1.60890 2.08808 2.13001 2.06504 2.08377 2.08841 2.11075 2.16589 2.16482 1.95248 1.87713 1.92061 1.92172 1.91892 1.91477 1.91049 2.13747 1.92086 2.22478 2.08120 2.10876 2.09322 2.08376 2.10344 2.09596 2.06616 2.11741 2.09961 2.09647 2.10329 2.08343 2.11665 2.07198 2.09455 0.00079 -2.08927 2.08648 3.11413 -0.01508 -2.07494 1.04274 1.07894 -2.08656 -0.01376 3.12573 3.11600 -0.02769 -3.12592 0.02884 0.02781 -3.10061 3.12566 -0.02079 0.00830 -3.13816 -3.12047 0.01361 -0.00317 3.13091 -3.13001 -1.03887 1.06307 0.01369 2.10483 -2.07642 3.13876 -0.00657 0.00198 3.13984 -0.00371 3.14033 -3.13783 0.00622 -0.00271 3.13755 -3.14045 -0.00020 -3.13750 0.00540 0.00166 -3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000013 0.006172 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.485678e-08 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 3 4 5 6 6 6 7 7 8 9 9 11 11 12 12 13 14 14 13 15 9 10 10 8 7 8 10 11 12 9 16 17 13 18 14 19 15 15 20 1.8074 1.8064 1.8847 1.8279 1.677 1.2506 1.4497 1.43 1.415 1.4106 1.4111 1.5252 1.1012 1.1012 1.4074 1.0925 1.409 1.0928 1.4125 1.4103 1.0933 -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 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 9 7 7 8 6 6 11 5 5 6 3 3 3 8 8 16 3 3 4 7 7 13 7 7 14 1 1 11 12 12 15 2 2 13 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 8 10 10 11 12 12 6 9 9 8 16 17 16 17 17 4 6 6 13 18 18 14 19 19 11 15 15 15 20 20 13 14 14 92.1805 119.6405 122.0355 118.3208 119.3897 119.6559 120.9401 124.0952 124.0392 111.8655 107.5528 110.0347 110.1217 109.9372 109.711 109.4609 122.4706 110.0605 127.4645 119.2453 120.8249 119.9292 119.3867 120.5217 120.0902 118.3849 121.3173 120.2975 120.1229 120.5088 119.3682 121.2748 118.7196 120.0056 -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 D43 D44 D45 D46 10 10 10 9 9 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 11 11 5 5 5 6 6 6 7 7 18 18 7 7 19 19 1 1 11 11 12 12 20 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 4 6 11 12 11 12 5 9 5 9 3 4 3 4 13 18 13 18 14 19 14 19 3 16 17 3 16 17 1 15 1 15 15 20 15 20 2 14 2 14 2 13 2 0.0948 -119.6425 119.6086 178.4185 -0.8726 -118.789 59.849 61.8804 -119.4816 -0.743 179.1387 178.6125 -1.5059 -179.1078 1.6458 1.5531 -177.6934 179.0927 -1.1937 0.4726 -179.8138 -178.7911 0.7771 -0.1747 179.3935 -179.413 -59.6137 60.8117 0.7052 120.5045 -119.07 179.8281 -0.3813 0.1119 179.9025 -0.2164 179.9195 -179.7866 0.3494 -0.1483 179.7811 -179.9326 -0.0033 -179.7635 0.3053 0.1021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1383999999999 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.235356 0.000000 7.109388 8.467621 0.000000 4.954491 6.906885 2.978354 0.000000 6.672832 6.562501 3.819993 5.119511 0.000000 5.127204 5.953913 2.583151 2.788756 2.359772 0.000000 3.987135 4.518190 3.980602 3.293282 2.861536 1.435841 0.000000 6.322103 6.737445 2.645066 4.002608 1.229121 1.401404 2.446231 0.000000 7.483033 8.184046 1.791813 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0.000000 7.390481 8.649845 0.000000 5.426490 6.849314 3.073276 0.000000 6.385411 6.624664 3.978844 5.134067 0.000000 5.233264 6.064881 2.667905 2.775158 2.369355 0.000000 4.085910 4.615310 4.071828 3.205929 2.856882 1.449738 0.000000 6.245820 6.870734 2.758980 4.049556 1.250591 1.429996 2.489412 0.000000 7.459024 8.337691 1.884667 4.326134 2.454697 2.448599 3.811707 1.525189 0.000000 5.732544 6.933980 1.827879 1.677034 3.613361 1.414996 2.506040 2.442739 2.674930 0.000000 2.768777 4.120399 4.804495 3.372739 3.898703 2.469595 1.410650 3.555962 4.772723 3.150691 0.000000 4.630979 4.094948 5.018681 4.217088 3.074283 2.473298 1.411066 3.109527 4.517768 3.576529 2.455171 0.000000 1.807445 2.812018 6.185387 4.465594 4.852367 3.754957 2.431149 4.752849 6.081430 4.481652 1.407375 2.823784 0.000000 4.122382 2.774899 6.355415 5.135654 4.220892 3.760100 2.434670 4.431173 5.885643 4.793109 2.827799 1.409003 2.444689 0.000000 2.813568 1.806366 6.851176 5.239534 4.987827 4.258793 2.809189 5.109677 6.553168 5.160076 2.445764 2.443073 1.412532 1.410272 0.000000 8.333457 8.895366 2.487324 5.015946 2.797166 3.185686 4.472217 2.164347 1.101244 3.422256 5.598661 4.905080 6.842793 6.291830 7.140124 0.000000 7.758252 8.868625 2.488456 5.030497 2.800565 3.173890 4.453898 2.161402 1.101162 3.422655 5.220811 5.260781 6.528961 6.561288 7.109995 1.798142 0.000000 2.884354 4.981851 4.552261 3.144809 4.300553 2.701621 2.182380 3.775562 4.745422 3.032988 1.092469 3.447286 2.169887 3.920259 3.434487 5.700178 5.047374 0.000000 5.723765 4.948186 4.940149 4.609849 2.871801 2.702263 2.179847 2.988193 4.272609 3.775386 3.445506 1.092840 3.916612 2.173385 3.433556 4.416968 5.112415 4.351540 0.000000 4.980583 2.884382 7.176488 6.044100 4.816021 4.648038 3.430969 5.168740 6.606186 5.691419 3.920978 2.178191 3.431071 1.093252 2.167096 6.871310 7.319063 5.013418 2.511934 0.000000 0.7415793 0.2068701 0.1822840 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= 183 184 184 184 184 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 6786 NPrTT= 32711 LenC2= 5764 LenP2D= 18209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.73D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2190.94056043221 -2190.37178045035 0.568779981858 -2190.90262574542 -0.530845295075 -2191.16487441330 -0.262248667879 -2191.18561694812 -0.020742534817 -2191.21663563451 -0.031018686388 -2191.21933254455 -0.002696910044 -2191.22016414083 -0.000831596277 -2191.22021309844 -0.000048957616 -2191.22022247192 -0.000009373477 -2191.22039965018 -0.000177178257 -2191.22039916071 0.000000489466 -2191.22039964605 -0.000000485336 -2191.22040001892 -0.000000372874 -2191.22040010237 -0.000000083444 -2191.22040010530 -0.000000002929 -2191.22040010569 -0.000000000391 -2191.22040010578 -0.000000000097 -2191.22040010571 0.000000000074 -2191.22040011 19 2.185455764656e+03 -7.947805707921e+03 2.189826455278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378574. IVT= 131486 IEndB= 131486 NGot= 939524096 MDV= 767739955 LenX= 767739955 LenY= 767702650 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06155920e+00 -9.19971939e-01 -7.47274399e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 16 16 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.022880238 0.027949631 0.010715404 0.038459282 -0.003174419 -0.000759320 -0.035059083 0.035790967 -0.000283591 0.003985183 0.006063992 -0.001153554 0.016535694 -0.031854849 0.006403953 0.021242209 -0.002679751 -0.000271216 -0.007690050 0.005966793 -0.001181382 -0.021772510 0.003685544 0.004222296 -0.004972100 -0.014546008 0.004141048 0.006194126 0.012085580 -0.009332583 0.001578853 0.003903460 0.014554612 0.002595044 -0.013781077 -0.014916888 -0.015111634 -0.014161247 -0.006599330 -0.005096739 -0.003749363 -0.000819951 -0.013019160 -0.003464292 -0.001637295 -0.003829926 -0.004170274 -0.003705001 -0.001402073 -0.004971714 0.002158347 -0.004496518 0.004727279 -0.003000955 -0.004830725 -0.001233682 0.002262605 0.003809890 -0.002386571 -0.000797199 0.038459282 0.012853858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2191.24227043589 -2191.24228843950 -0.000018003606 -2191.24228834329 0.000000096203 -2191.24228853046 -0.000000187163 -2191.24228859320 -0.000000062745 -2191.24228859938 -0.000000006179 -2191.24228859988 -0.000000000496 -2191.24228860003 -0.000000000150 -2191.24228859996 0.000000000064 -2191.24228860 9 2.184355190414e+03 -7.892197351757e+03 2.162756411938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378574. IVT= 131486 IEndB= 131486 NGot= 939524096 MDV= 767739955 LenX= 767739955 LenY= 767702650 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724552 -100.723708 -88.140600 -88.078462 -18.794772 -14.105880 -10.059576 -10.036123 -9.997732 -9.997416 -9.989965 -9.976501 -9.951923 -9.948252 -9.947227 -9.203453 -9.202612 -7.741620 -7.680356 -7.029626 -7.028838 -7.015438 -7.014713 -7.014527 -7.013883 -5.764499 -5.759898 -5.751215 -5.703542 -5.697811 -5.690492 -1.011557 -0.936242 -0.851909 -0.804106 -0.795591 -0.769810 -0.744502 -0.709618 -0.692243 -0.653096 -0.606216 -0.603751 -0.583671 -0.534201 -0.481513 -0.478991 -0.459426 -0.456705 -0.437067 -0.428149 -0.416436 -0.408952 -0.394784 -0.385422 -0.375967 -0.366302 -0.360241 -0.350921 -0.348332 -0.316318 -0.314168 -0.296549 -0.277609 -0.268864 -0.261764 -0.251306 -0.238711 -0.233836 -0.212917 -0.117169 -0.086537 -0.073650 -0.059487 -0.054281 -0.042986 -0.011714 0.001689 0.055121 0.058533 0.068234 0.093567 0.117618 0.121753 0.123970 0.133601 0.152599 0.154643 0.174133 0.192429 0.204877 0.222112 0.228890 0.237882 0.249256 0.266952 0.276273 0.281996 0.289426 0.295772 0.314318 0.319769 0.328530 0.338639 0.349316 0.350860 0.361470 0.363647 0.377176 0.382746 0.389000 0.395713 0.411496 0.420067 0.435766 0.459663 0.461472 0.486298 0.498367 0.507947 0.521550 0.530139 0.554913 0.557449 0.575550 0.582204 0.594334 0.610463 0.627981 0.632798 0.647244 0.657560 0.684192 0.699283 0.705745 0.714850 0.736490 0.746665 0.765214 0.791065 0.803376 0.821417 0.841501 0.875043 0.900797 0.912744 0.938166 0.950709 0.956245 0.990070 1.026427 1.041400 1.055659 1.060964 1.141542 1.178998 1.208628 1.308857 1.398620 1.426630 1.646327 5.071884 5.078385 5.106588 5.147445 5.170815 5.179374 5.838360 5.841590 5.875053 5.879802 5.902811 5.940020 7.291674 7.448567 8.729094 8.891204 22.235934 22.373484 22.388608 22.481247 22.538438 22.555491 22.600833 22.652062 22.741806 31.461773 41.504564 191.522810 191.706692 217.624190 217.804498 137.016862 137.016851 121.095951 121.096012 29.116716 22.044629 15.957085 15.958078 15.956261 15.955485 15.956324 15.954421 15.953682 15.954663 15.954472 21.398264 21.398269 18.392620 18.391328 20.478686 20.478630 20.497796 20.498264 20.497878 20.498249 17.453835 17.459894 17.472797 17.450284 17.462118 17.470600 2.455157 2.115325 1.904067 1.981357 2.724895 2.106628 1.960854 1.936231 2.197378 2.238070 1.813077 1.787111 1.752291 1.628293 1.385101 1.515846 1.345059 1.801792 1.653865 1.624097 1.617628 2.227222 1.387124 1.254796 1.982731 2.045458 1.651546 1.634846 2.028624 1.760520 1.788599 2.288421 2.543518 1.945639 2.255617 1.804156 1.919649 1.890105 1.937899 2.007119 1.739354 1.539697 2.493253 2.305830 2.146414 2.492788 2.953855 1.812530 2.304530 1.633166 1.458147 1.525907 1.656099 1.690813 1.553392 1.490589 1.612166 1.321332 1.471817 1.374598 1.367930 1.667428 1.861684 1.420589 1.562319 1.955553 1.786339 1.720234 1.774916 1.652394 1.858399 1.619432 2.123869 1.746590 1.808111 1.956044 1.993212 1.941519 1.867738 2.249361 2.172517 2.086919 1.822451 1.960367 1.741274 3.196125 2.484703 2.503599 2.611565 2.710563 2.574834 2.503282 2.420038 3.130527 2.815482 2.684595 2.560703 2.618561 2.716858 2.465832 2.971256 2.652788 2.656308 3.121299 2.782342 2.620183 2.777865 2.859091 2.614780 2.775563 2.994460 3.079985 2.840080 2.934783 3.019576 2.828738 3.005566 2.835487 2.936752 3.149827 3.301513 2.666203 3.275162 2.984431 3.440778 2.755582 2.894735 3.464458 3.806172 5.114843 13.841479 13.886018 13.852786 13.858170 13.898129 13.888407 16.524917 16.518686 16.514693 16.575423 16.578264 16.512023 29.698575 29.788007 34.831804 34.910817 57.405578 57.404599 57.397747 57.406868 57.406986 57.387713 57.394443 57.397425 57.384213 80.072482 105.844485 495.081943 495.276803 561.850357 562.047246 2.184355190414D+03 PT1474.100S 2017-06-28T06:57:41.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl S S O N C C C C C C C C C H H H H H 0.039000 0.039025 0.403148 0.187704 -0.172934 -0.176655 0.559205 0.277098 -0.858027 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97490 1.00980 1.09447 0.92213 1.79728 1.79264 1.79732 0.22746 0.22813 0.22794 0.85688 0.79461 0.85210 0.83257 0.76099 0.86162 0.74384 1.22400 0.97485 1.00991 1.09411 0.92086 1.78136 1.80304 1.80286 0.22888 0.22719 0.22745 0.65228 0.92842 0.92329 0.54289 0.94499 0.95983 0.74112 1.22722 0.97920 1.00670 1.09900 0.85447 1.79278 1.79504 1.80584 0.21137 0.21120 0.20953 0.63078 0.65938 0.79622 0.41561 0.47692 0.76160 0.74107 1.22732 0.97798 1.00846 1.08280 0.85935 1.80607 1.79424 1.79504 0.20980 0.21232 0.21243 0.79653 0.63615 0.64038 0.75158 0.46299 0.60697 1.13256 0.85910 0.98109 0.85939 1.28205 1.05921 1.02551 0.38899 0.25503 0.33415 1.15924 0.83095 0.82525 0.73303 0.97125 1.00555 1.09884 0.14324 0.09534 0.34903 1.17435 0.81410 0.76168 0.31508 0.78329 0.92429 0.87300 -0.16185 -0.04735 0.04082 1.17458 0.81408 0.79659 0.21141 0.89017 0.82860 0.75267 0.06395 0.06482 0.13134 1.17426 0.81415 0.71722 0.83439 0.89207 0.84356 0.94574 0.13729 0.14912 0.27272 1.17462 0.81408 0.77825 0.67029 0.86087 0.86053 0.78425 0.22788 0.16953 0.25039 1.17437 0.81400 0.75624 0.51926 0.90036 0.89974 0.82085 0.02191 0.21133 0.19388 1.17438 0.81404 0.75712 0.53738 0.92370 0.88178 0.81081 0.08870 0.15382 0.20040 1.17444 0.81395 0.74183 0.66998 0.89422 0.82724 0.83076 -0.02443 -0.02024 0.13277 1.17438 0.81409 0.75492 0.52239 0.91382 0.88496 0.81870 -0.01679 0.13551 0.17443 1.17446 0.81395 0.74371 0.68160 0.77481 0.90345 0.86734 -0.02934 0.02920 0.15455 0.50111 0.19171 0.50078 0.18975 0.50698 0.19962 0.51122 0.22880 0.50951 0.22598 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl S S O N C C C C C C C C C H H H H H 0.001322 0.009949 0.325998 0.178524 -0.177091 -0.211708 0.522594 0.271803 -0.780534 -0.590682 -0.311935 -0.342135 -0.040522 -0.176409 -0.113723 0.307179 0.309466 0.293408 0.259987 0.264512 0.00000 -1.11094034e+00 -8.15050420e-01 -4.16441869e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8237 -2.0717 -0.1058 3.5038 -109.8448 -120.8913 -115.8425 2.8021 -5.4204 9.6272 5.6815 -5.3651 -0.3163 2.8021 -5.4204 9.6272 -116.2159 -86.7940 22.6457 6.4115 -62.7364 15.4022 -13.0610 -32.3507 -3.9271 -6.1808 -5288.3314 -1415.7720 -601.6308 201.7358 -300.0332 90.7459 99.7997 -242.0398 56.2203 -1151.5185 -1010.0476 -328.5721 42.6136 -75.1378 36.6637 0 -2191.2422886 6.824E-9 2.288E-5 4.2240191,-3.9888504,-0.2351688,2.0833062,-4.0299382,7.157616 C01 [X(C9H5Cl2N1O1S2)] -1.1109403 -0.8150504 -0.0416442 @ 0.000010275 0.000018236 0.000006710 -0.000001009 -0.000010415 -0.000005739 0.000013769 -0.000004583 0.000011257 -0.000004557 0.000001611 -0.000005488 0.000001041 0.000006927 -0.000020216 -0.000024937 0.000009372 0.000007840 -0.000038363 -0.000049047 -0.000021887 -0.000021718 0.000016782 0.000011760 0.000041440 -0.000046986 -0.000013662 0.000004836 -0.000000466 -0.000017658 0.000059613 0.000051706 0.000018013 0.000011482 0.000024993 0.000040417 -0.000015748 -0.000046765 -0.000036316 0.000019754 -0.000040990 -0.000012047 -0.000029121 0.000037831 0.000019805 -0.000000054 0.000013937 0.000018075 -0.000000168 0.000030482 -0.000000106 -0.000002956 -0.000006782 -0.000001815 -0.000014719 -0.000007565 -0.000001923 -0.000008860 0.000001722 0.000002982 273.1383999999999 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000099466 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H5Cl2NOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1383999999999 0 1 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29472.inp" -scrdir="/scratch/" chk=000099466-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 000099466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 32 32 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000078 0.000033 0.020117 0.008571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.586098e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.8434657391 192 428 192 70 70 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.1383999999999 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.289764 0.000000 7.390482 8.649846 0.000000 5.426490 6.849314 3.073276 0.000000 6.385411 6.624664 3.978845 5.134066 0.000000 5.233264 6.064881 2.667906 2.775157 2.369356 0.000000 4.085910 4.615309 4.071829 3.205928 2.856883 1.449738 0.000000 6.245820 6.870734 2.758980 4.049555 1.250591 1.429996 2.489413 0.000000 7.459025 8.337691 1.884667 4.326133 2.454697 2.448599 3.811708 1.525190 0.000000 5.732544 6.933979 1.827880 1.677033 3.613361 1.414996 2.506039 2.442738 2.674930 0.000000 2.768777 4.120399 4.804496 3.372739 3.898703 2.469595 1.410650 3.555961 4.772723 3.150691 0.000000 4.630978 4.094947 5.018682 4.217088 3.074284 2.473299 1.411066 3.109527 4.517768 3.576528 2.455170 0.000000 1.807445 2.812018 6.185388 4.465594 4.852368 3.754956 2.431148 4.752849 6.081430 4.481651 1.407375 2.823783 0.000000 4.122382 2.774899 6.355416 5.135654 4.220893 3.760100 2.434670 4.431173 5.885644 4.793109 2.827800 1.409003 2.444689 0.000000 2.813568 1.806366 6.851177 5.239534 4.987828 4.258793 2.809189 5.109677 6.553169 5.160075 2.445765 2.443073 1.412532 1.410272 0.000000 8.333458 8.895365 2.487324 5.015946 2.797166 3.185687 4.472218 2.164347 1.101244 3.422256 5.598661 4.905080 6.842793 6.291831 7.140124 0.000000 7.758252 8.868624 2.488457 5.030496 2.800564 3.173889 4.453899 2.161402 1.101162 3.422655 5.220810 5.260781 6.528961 6.561288 7.109995 1.798143 0.000000 2.884355 4.981851 4.552261 3.144809 4.300553 2.701621 2.182380 3.775561 4.745422 3.032987 1.092468 3.447286 2.169888 3.920260 3.434487 5.700178 5.047374 0.000000 5.723765 4.948186 4.940149 4.609848 2.871801 2.702263 2.179846 2.988192 4.272609 3.775385 3.445505 1.092841 3.916612 2.173385 3.433556 4.416967 5.112415 4.351540 0.000000 4.980582 2.884382 7.176488 6.044100 4.816021 4.648038 3.430969 5.168740 6.606186 5.691419 3.920979 2.178191 3.431071 1.093251 2.167096 6.871310 7.319063 5.013418 2.511935 0.000000 C9H5Cl2NOS2 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 0 273.1383999999999 AuxInfo=1/0/N:12,14,11,9,7,15,13,8,10,2,1,6,5,4,3/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1/rA:20ClClSS1O1NC3C3CC3C3C3C3C3C3HHHHH/rB:;;;;;s6;s5s6;s3s8;s3s4s6;s7;s7;s1s11;s12;s2s13s14;s9;s9;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.7415794 0.2068701 0.1822840 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= 6786 NPrTT= 32711 LenC2= 5764 LenP2D= 18209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.73D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2190.97756809711 -2190.48096455679 0.496603540313 -2191.11048939136 -0.629524834569 -2191.17349572727 -0.063006335909 -2191.23067723543 -0.057181508158 -2191.24111252794 -0.010435292512 -2191.24189401267 -0.000781484731 -2191.24210796899 -0.000213956317 -2191.24213625943 -0.000028290438 -2191.24214539935 -0.000009139921 -2191.24214679236 -0.000001393011 -2191.24231829756 -0.000171505202 -2191.24231843535 -0.000000137788 -2191.24231812647 0.000000308883 -2191.24231857500 -0.000000448536 -2191.24231859481 -0.000000019804 -2191.24231859530 -0.000000000492 -2191.24231859552 -0.000000000221 -2191.24231859559 -0.000000000066 -2191.24231859553 0.000000000053 -2191.24231860 20 2.184355013903e+03 -7.892196944951e+03 2.162756146713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378882. IVT= 131794 IEndB= 131794 NGot= 939524096 MDV= 767739647 LenX= 767739647 LenY= 767702342 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= 18528 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175253420. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.36D-14 1.59D-09 XBig12= 4.70D+02 1.18D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.36D-14 1.59D-09 XBig12= 1.56D+02 2.42D+00. 60 vectors produced by pass 2 Test12= 1.36D-14 1.59D-09 XBig12= 1.98D+00 2.58D-01. 60 vectors produced by pass 3 Test12= 1.36D-14 1.59D-09 XBig12= 3.82D-03 8.78D-03. 60 vectors produced by pass 4 Test12= 1.36D-14 1.59D-09 XBig12= 2.95D-06 1.54D-04. 19 vectors produced by pass 5 Test12= 1.36D-14 1.59D-09 XBig12= 5.15D-10 3.14D-06. 3 vectors produced by pass 6 Test12= 1.36D-14 1.59D-09 XBig12= 1.04D-13 4.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 322 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.865 10.983 160.271 -8.438 -3.493 98.394 406.826 47.081 393.133 -29.337 -33.709 193.598 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1018.600S 2017-06-28T07:02:08.000+02:00 -100.72455 -100.72371 -88.14061 -88.07847 -18.79477 -14.10588 -10.05957 -10.03614 -9.99773 -9.99742 -9.98996 -9.97650 -9.95192 -9.94825 -9.94723 -9.20345 -9.20261 -7.74163 -7.68037 -7.02963 -7.02884 -7.01544 -7.01471 -7.01453 -7.01389 -5.76451 -5.75991 -5.75122 -5.70355 -5.69782 -5.69050 -1.01156 -0.93624 -0.85191 -0.80411 -0.79559 -0.76981 -0.74450 -0.70962 -0.69224 -0.65310 -0.60621 -0.60375 -0.58367 -0.53420 -0.48151 -0.47899 -0.45943 -0.45670 -0.43707 -0.42815 -0.41644 -0.40895 -0.39478 -0.38542 -0.37597 -0.36631 -0.36024 -0.35093 -0.34834 -0.31632 -0.31417 -0.29655 -0.27761 -0.26886 -0.26176 -0.25130 -0.23871 -0.23385 -0.21293 -0.11717 -0.08653 -0.07365 -0.05949 -0.05428 -0.04299 -0.01172 0.00169 0.05512 0.05853 0.06823 0.09356 0.11761 0.12174 0.12396 0.13359 0.15259 0.15463 0.17412 0.19239 0.20486 0.22208 0.22888 0.23788 0.24923 0.26692 0.27625 0.28197 0.28941 0.29572 0.31430 0.31976 0.32852 0.33864 0.34927 0.35084 0.36146 0.36363 0.37717 0.38273 0.38898 0.39569 0.41148 0.42006 0.43575 0.45968 0.46147 0.48628 0.49835 0.50795 0.52153 0.53013 0.55493 0.55745 0.57555 0.58219 0.59433 0.61045 0.62796 0.63278 0.64722 0.65758 0.68418 0.69929 0.70576 0.71484 0.73648 0.74668 0.76521 0.79105 0.80337 0.82143 0.84149 0.87504 0.90079 0.91269 0.93816 0.95070 0.95622 0.99000 1.02640 1.04140 1.05564 1.06092 1.14154 1.17899 1.20862 1.30884 1.39860 1.42660 1.64635 5.07188 5.07840 5.10656 5.14742 5.17082 5.17937 5.83836 5.84161 5.87507 5.87981 5.90282 5.94002 7.29167 7.44856 8.72909 8.89120 22.23593 22.37348 22.38860 22.48125 22.53844 22.55549 22.60083 22.65206 22.74181 31.46178 41.50457 191.52280 191.70668 217.62419 217.80450 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 Cl Cl S S O N C C C C C C C C C H H H H H 0.001338 0.009984 0.326112 0.178747 -0.177081 -0.211513 0.522601 0.271775 -0.780588 -0.591137 -0.311948 -0.342132 -0.040537 -0.176376 -0.113809 0.307184 0.309471 0.293418 0.259978 0.264513 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl S S O N C C C C C C C C C 0.001338 0.009984 0.326112 0.178747 -0.177081 -0.211513 0.522601 0.271775 -0.163934 -0.591137 -0.018531 -0.082154 -0.040537 0.088136 -0.113809 0.00000 -1.07536976e+00 -8.62216816e-01 5.64676354e-03 2.23864623e+02 1.09827473e+01 1.60270727e+02 -8.43822869e+00 -3.49280003e+00 9.83942058e+01 -0.0023 0.0009 0.0024 2.0678 4.6528 9.2794 27.5212 48.1705 55.5425 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 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