Gaussian 09 GINC-KIMIK2151 CBGUSER 000153351 EM64L-G09RevD.01 1-Sep-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 239.01449999999988 0 1 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26559.inp" -scrdir="/scratch/" chk=000153351.chk nprocshared=12 mem=21GB #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 000153351 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 10 14 7 23 15 8 15 20 15 24 25 8 9 16 17 18 10 11 12 13 19 14 21 14 22 1.726 1.7211 1.4328 0.9726 1.2297 1.4611 1.3793 1.0153 1.3834 1.0144 1.0145 1.5404 1.4947 1.0922 1.0964 1.0953 1.395 1.3949 1.395 1.3947 1.0864 1.3948 1.088 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 8 8 15 15 15 24 3 3 3 8 8 9 5 5 5 7 7 17 7 7 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 4 4 5 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 15 20 20 24 25 25 8 9 16 9 16 16 7 17 18 17 18 18 10 11 11 9 12 12 13 19 19 14 21 21 14 22 22 12 13 13 5 6 6 107.5046 122.8134 118.2182 118.9079 121.7268 121.1632 117.11 109.4757 108.9318 105.7272 112.1411 107.376 112.9567 111.4561 106.8189 110.6352 109.4123 112.2146 106.0068 121.6511 118.341 120.0079 121.2834 118.7284 119.9882 119.9943 121.4214 118.5796 119.9993 120.0956 119.9051 120.008 119.1982 120.7936 120.0324 119.9653 120.0023 125.8079 122.8122 111.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 23 23 23 15 15 15 20 20 20 8 8 20 20 24 24 25 25 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 10 10 21 21 11 11 22 22 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 8 9 16 7 17 18 7 17 18 4 6 4 6 4 5 4 5 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 1 12 1 12 13 19 13 19 14 21 14 21 14 22 14 22 2 13 2 13 2 12 2 12 -55.5051 -178.456 59.8781 120.0083 -120.5279 -5.5889 -62.8532 56.6106 171.5496 -0.0093 -179.9794 -177.129 2.901 -179.8619 0.1092 0.0156 179.9867 179.0975 61.1842 -56.1854 -59.8768 -177.79 64.8404 64.7722 -53.141 -170.5106 -116.3778 63.6062 122.2834 -57.7326 0.7833 -179.2328 0.0166 -179.9979 -179.9671 0.0184 179.9989 -0.8025 -0.0169 179.1817 179.9746 -0.0272 -0.0112 179.987 0.0081 179.8447 -179.2131 0.6235 179.9994 0.0025 0.0011 -179.9957 -179.9978 -0.001 0.1683 -179.8349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 150 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6307 LenP2D= 20608. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.10D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00231 0.00347 0.00568 0.00925 0.01362 0.01621 0.01882 0.01939 0.01966 0.02141 0.02156 0.02157 0.02158 0.02162 0.02167 0.02238 0.03112 0.04216 0.05214 0.05331 0.05588 0.06421 0.08192 0.09736 0.13399 0.14397 0.15876 0.15982 0.16005 0.16013 0.16109 0.16339 0.17801 0.18574 0.20164 0.22259 0.22668 0.23619 0.24701 0.25035 0.25084 0.25340 0.26087 0.27809 0.28490 0.29736 0.33178 0.34189 0.34266 0.34453 0.34784 0.35105 0.35286 0.35400 0.37543 0.40753 0.42427 0.43236 0.45200 0.45238 0.45346 0.46478 0.46581 0.47137 0.47619 0.50995 0.52356 0.53616 0.89979 RFO step: Lambda=-2.58669860D-07. 1 2 3 0.00115315 0.00000407 0.00000000 0.00000390 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.48344 3.44066 2.78518 1.87227 2.39741 2.75596 2.64743 1.92842 2.63419 1.92307 1.92070 2.95478 2.86831 2.09747 2.09983 2.08671 2.66724 2.68035 2.66078 2.66331 2.06634 2.65945 2.06378 2.66079 2.06567 1.90297 2.10708 2.07129 2.09597 2.16020 2.03651 2.08130 1.89929 1.86717 1.91898 1.95868 1.90838 1.91085 1.98605 1.93291 1.86374 1.88867 1.90172 1.88838 2.15171 2.09186 2.03913 2.10236 2.02854 2.15225 2.12752 2.05592 2.09956 2.05016 2.11567 2.11735 2.07006 2.10892 2.10420 2.06886 2.08706 2.12725 2.14557 2.13493 2.00263 -0.97385 -3.09372 1.11591 2.01258 -2.13852 -0.08629 -0.98656 1.14553 -3.08543 0.13305 -3.01972 3.13018 -0.02259 -3.02764 0.12506 0.00383 -3.12666 -3.02041 1.10646 -0.94306 -0.95740 -3.11372 1.11995 1.16645 -0.98988 -3.03939 -2.58728 0.58864 1.61398 -1.49328 -0.50846 2.66747 0.04346 -3.10917 -3.13150 -0.00095 3.11020 -0.05174 0.00077 3.12202 3.13336 -0.00508 0.00237 -3.13607 -0.00206 -3.14084 -3.12281 0.02160 -3.14121 -0.00369 -0.00277 3.13475 3.14105 0.00357 -0.00335 -3.14082 0.00012 0.00006 0.00002 -0.00006 -0.00010 0.00002 -0.00016 -0.00001 0.00010 0.00002 -0.00001 -0.00006 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00002 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00006 0.00002 -0.00003 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00006 -0.00007 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00026 -0.00018 -0.00014 0.00001 -0.00001 -0.00009 0.00006 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00003 0.00004 0.00002 0.00008 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00006 0.00001 -0.00001 0.00008 -0.00001 0.00006 -0.00009 -0.00002 -0.00002 -0.00010 0.00013 0.00000 -0.00012 0.00012 -0.00001 0.00003 -0.00007 0.00003 0.00013 -0.00001 -0.00012 0.00002 -0.00003 0.00002 0.00012 -0.00005 -0.00006 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00006 -0.00004 0.00005 -0.00001 0.00441 0.00448 0.00447 0.00025 0.00012 0.00018 0.00064 0.00051 0.00056 0.00059 0.00033 0.00020 -0.00006 0.00070 0.00096 0.00005 0.00031 0.00080 0.00079 0.00081 0.00078 0.00077 0.00079 0.00069 0.00068 0.00069 0.00080 0.00083 0.00076 0.00080 0.00086 0.00089 0.00014 0.00019 0.00011 0.00016 -0.00006 -0.00009 -0.00002 -0.00005 -0.00008 -0.00005 -0.00013 -0.00010 -0.00013 0.00007 -0.00010 0.00010 -0.00003 -0.00004 -0.00005 -0.00006 0.00015 0.00016 -0.00005 -0.00003 0.00049 0.00034 0.00010 -0.00006 -0.00004 0.00003 -0.00026 0.00000 0.00013 0.00004 -0.00002 -0.00019 0.00007 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00001 0.00006 -0.00006 -0.00004 -0.00002 -0.00008 0.00000 0.00009 0.00012 -0.00025 0.00015 -0.00014 0.00033 -0.00024 0.00010 0.00010 -0.00038 0.00015 0.00002 0.00000 0.00005 -0.00025 -0.00005 0.00018 0.00023 -0.00018 -0.00011 0.00012 -0.00002 0.00003 -0.00019 0.00015 -0.00011 0.00013 -0.00002 -0.00016 0.00006 0.00010 0.00006 -0.00006 -0.00001 0.00003 -0.00011 0.00008 0.00011 0.00002 -0.00013 0.00287 0.00258 0.00273 0.00013 0.00022 -0.00016 -0.00006 0.00003 -0.00035 0.00030 0.00013 0.00046 0.00029 0.00056 0.00072 -0.00005 0.00011 -0.00122 -0.00108 -0.00109 -0.00095 -0.00080 -0.00082 -0.00083 -0.00068 -0.00070 -0.00001 -0.00001 -0.00028 -0.00028 -0.00041 -0.00041 0.00087 0.00014 0.00087 0.00014 -0.00027 -0.00024 -0.00026 -0.00024 -0.00069 -0.00061 0.00002 0.00010 0.00023 -0.00009 0.00020 -0.00012 0.00001 -0.00006 -0.00007 -0.00014 -0.00012 -0.00006 0.00019 0.00026 0.00023 0.00016 -0.00004 -0.00005 -0.00005 -0.00006 -0.00020 0.00000 0.00012 0.00003 -0.00001 -0.00019 0.00005 0.00003 0.00005 0.00003 0.00002 0.00002 0.00000 0.00004 -0.00006 -0.00004 0.00001 -0.00006 0.00001 0.00009 0.00011 -0.00025 0.00011 -0.00020 0.00034 -0.00025 0.00018 0.00009 -0.00032 0.00006 0.00000 -0.00001 -0.00006 -0.00011 -0.00005 0.00006 0.00035 -0.00019 -0.00007 0.00006 0.00001 0.00016 -0.00020 0.00004 -0.00009 0.00010 0.00000 -0.00004 0.00001 0.00004 0.00007 -0.00006 -0.00002 0.00005 -0.00007 0.00001 0.00007 0.00007 -0.00015 0.00728 0.00706 0.00720 0.00038 0.00034 0.00002 0.00058 0.00054 0.00021 0.00089 0.00046 0.00066 0.00023 0.00125 0.00168 0.00000 0.00042 -0.00043 -0.00029 -0.00029 -0.00016 -0.00003 -0.00002 -0.00014 0.00000 0.00000 0.00078 0.00082 0.00048 0.00051 0.00045 0.00048 0.00102 0.00033 0.00098 0.00030 -0.00033 -0.00033 -0.00029 -0.00030 -0.00076 -0.00066 -0.00011 -0.00001 0.00010 -0.00002 0.00010 -0.00001 -0.00002 -0.00010 -0.00013 -0.00020 0.00003 0.00011 0.00015 0.00022 3.48367 3.44081 2.78515 1.87222 2.39736 2.75590 2.64722 1.92842 2.63431 1.92310 1.92069 2.95459 2.86836 2.09749 2.09988 2.08674 2.66726 2.68037 2.66079 2.66334 2.06628 2.65941 2.06378 2.66074 2.06568 1.90306 2.10719 2.07104 2.09608 2.16000 2.03685 2.08105 1.89947 1.86726 1.91866 1.95874 1.90838 1.91084 1.98599 1.93280 1.86369 1.88873 1.90207 1.88819 2.15164 2.09192 2.03914 2.10251 2.02834 2.15228 2.12743 2.05601 2.09956 2.05012 2.11568 2.11739 2.07013 2.10886 2.10419 2.06892 2.08700 2.12726 2.14564 2.13500 2.00249 -0.96657 -3.08666 1.12311 2.01296 -2.13818 -0.08627 -0.98598 1.14606 -3.08522 0.13393 -3.01926 3.13084 -0.02236 -3.02638 0.12673 0.00383 -3.12624 -3.02083 1.10617 -0.94335 -0.95756 -3.11375 1.11993 1.16630 -0.98988 -3.03940 -2.58650 0.58947 1.61445 -1.49277 -0.50801 2.66796 0.04448 -3.10884 -3.13052 -0.00065 3.10987 -0.05207 0.00048 3.12172 3.13260 -0.00574 0.00226 -3.13607 -0.00196 -3.14086 -3.12270 0.02159 -3.14123 -0.00379 -0.00290 3.13454 3.14108 0.00368 -0.00320 -3.14060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000033 0.006993 0.001153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.847656e-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 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 10 14 7 23 15 8 15 20 15 24 25 8 9 16 17 18 10 11 12 13 19 14 21 14 22 1.8434 1.8207 1.4739 0.9908 1.2687 1.4584 1.401 1.0205 1.394 1.0176 1.0164 1.5636 1.5178 1.1099 1.1112 1.1042 1.4114 1.4184 1.408 1.4094 1.0935 1.4073 1.0921 1.408 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 7 8 8 15 15 15 24 3 3 3 8 8 9 5 5 5 7 7 17 7 7 10 1 1 9 9 9 13 10 10 14 11 11 14 2 2 12 4 4 5 3 5 5 5 6 6 6 7 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 23 15 15 15 20 20 20 8 8 20 20 24 24 25 25 3 3 3 9 9 9 16 16 16 3 3 8 8 16 16 7 7 11 11 7 7 10 10 1 1 9 9 9 9 19 19 10 10 21 21 11 11 22 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 8 9 16 7 17 18 7 17 18 4 6 4 6 4 5 4 5 5 17 18 5 17 18 5 17 18 10 11 10 11 10 11 1 12 1 12 13 19 13 19 14 21 14 21 14 22 14 22 2 13 2 13 2 12 2 -55.7974 -177.2569 63.9369 115.3122 -122.5283 -4.9442 -56.5257 65.6338 -176.7821 7.6231 -173.0173 179.346 -1.2944 -173.4708 7.1653 0.2197 -179.1443 -173.0565 63.3953 -54.0333 -54.8548 -178.403 64.1684 66.8324 -56.7158 -174.1444 -148.2404 33.7268 92.474 -85.5588 -29.1324 152.8349 2.4901 -178.1423 -179.4219 -0.0544 178.2011 -2.9646 0.044 178.8784 179.5282 -0.2911 0.136 -179.6834 -0.1178 -179.9566 -178.9236 1.2376 -179.978 -0.2115 -0.1589 179.6077 179.969 0.2048 -0.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01449999999988 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382408 0.000000 4.021637 6.598116 0.000000 5.829096 6.351580 4.960341 0.000000 4.124598 6.630881 3.723290 2.323592 0.000000 5.350524 6.850610 5.904854 2.295577 2.281980 0.000000 3.082263 6.004917 1.432840 4.008557 2.480749 4.598501 0.000000 4.207193 6.723278 2.428524 2.899651 1.461055 3.672667 1.540427 0.000000 2.725023 4.510722 2.382593 3.937247 2.972578 4.563702 1.494673 2.518430 0.000000 1.726022 4.000510 3.452784 4.806848 3.686801 4.889058 2.523549 3.624453 1.394992 0.000000 4.016463 3.999745 2.956064 3.630909 3.541960 4.840116 2.481800 3.027582 1.394909 2.416223 0.000000 2.690701 2.703788 4.607529 5.327986 4.696419 5.438207 3.798433 4.770091 2.416069 1.395009 2.789871 0.000000 4.515547 2.703004 4.247782 4.297069 4.583373 5.394132 3.770537 4.333734 2.415777 2.789788 1.394670 2.415991 0.000000 3.993080 1.721087 4.928450 5.105583 5.075754 5.671931 4.283902 5.057224 2.789635 2.416026 2.415958 1.394787 1.394926 0.000000 5.032406 6.457538 4.751808 1.229679 1.379260 1.383429 3.570036 2.494214 3.642409 4.315497 3.782316 5.001553 4.549373 5.104115 0.000000 2.538045 6.529297 2.023465 4.697682 2.737224 4.806745 1.092234 2.137948 2.168067 2.658961 3.414566 4.049612 4.581005 4.832836 4.009638 0.000000 4.779666 7.789987 2.687753 3.630956 2.064872 4.230412 2.167393 1.096371 3.455250 4.493248 4.045092 5.732670 5.388333 6.106158 3.171787 2.416628 0.000000 5.029094 6.669074 2.691513 2.503043 2.112399 3.954036 2.201892 1.095277 2.844435 4.130898 2.823323 5.090843 4.101472 5.078897 2.600117 3.066167 1.750406 0.000000 4.893717 4.841952 2.862236 3.405188 3.640600 5.045255 2.698990 2.873618 2.169398 3.410084 1.086450 3.876023 2.138970 3.390696 3.810454 3.769151 3.790980 2.307371 0.000000 3.800123 7.030628 4.128950 3.203176 1.015277 2.408352 2.821038 2.137344 3.389452 3.794254 4.232465 4.871193 5.219507 5.491021 2.070505 2.670627 2.443043 3.013378 4.484020 0.000000 2.828686 2.851540 5.507221 6.207863 5.476652 6.016347 4.677737 5.681662 3.402745 2.156823 3.877852 1.087982 3.401349 2.154597 5.780701 4.741286 6.597787 6.094324 4.963968 5.497935 0.000000 5.602571 2.865775 4.953714 4.561613 5.295393 5.941732 4.627402 5.009858 3.395459 3.876750 2.146142 3.406364 1.087040 2.163342 5.065950 5.527059 6.047328 4.564752 2.444725 6.033302 4.306155 0.000000 4.563240 7.548925 0.972560 5.286344 3.897454 6.165560 1.958877 2.540991 3.219687 4.249944 3.832299 5.484458 5.167287 5.864966 5.023293 2.252344 2.378745 2.872785 3.613330 4.222903 6.349344 5.843915 0.000000 5.013452 7.193749 6.063607 3.204491 2.456110 1.014367 4.693250 3.916829 4.756591 4.884466 5.291556 5.519349 5.882503 5.986297 2.102076 4.667025 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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 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 -100.72090 -100.71187 -18.76839 -18.72192 -14.02254 -14.01146 -10.02268 -9.97054 -9.96752 -9.96217 -9.94071 -9.92527 -9.92388 -9.91650 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AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535156 0.000000 4.510236 6.746757 0.000000 5.181887 6.483159 4.819392 0.000000 3.410417 6.734409 3.785005 2.346200 0.000000 4.326862 6.646172 5.933440 2.333176 2.353825 0.000000 3.195460 6.170996 1.473856 3.976512 2.532116 4.648146 0.000000 3.867519 6.887176 2.470640 2.846243 1.458390 3.711524 1.563600 0.000000 2.833325 4.653862 2.404746 3.933097 3.004595 4.502035 1.517845 2.558126 0.000000 1.843359 4.084173 3.690736 4.433927 3.345206 4.305667 2.578262 3.457053 1.411442 0.000000 4.131030 4.104440 2.767952 4.101230 3.945843 5.174358 2.541473 3.355387 1.418380 2.410672 0.000000 2.770293 2.782761 4.830196 5.034969 4.442799 4.825224 3.884042 4.684461 2.481482 1.408026 2.826437 0.000000 4.643321 2.797959 4.145715 4.731322 4.913960 5.623343 3.851246 4.601871 2.471982 2.800931 1.409362 2.460959 0.000000 4.082883 1.820718 4.980088 5.144163 5.097781 5.447115 4.350329 5.125609 2.833163 2.406432 2.422613 1.407318 1.408032 0.000000 4.204424 6.470143 4.727302 1.268657 1.400957 1.393954 3.583089 2.485446 3.619654 3.846460 4.206274 4.590921 4.895804 5.044779 0.000000 2.699944 6.647965 2.126149 4.747300 2.850634 4.965652 1.109931 2.196912 2.158618 2.723940 3.409995 4.115483 4.601470 4.856154 4.103605 0.000000 4.512014 7.965644 2.726951 3.601968 2.123628 4.389234 2.183034 1.111184 3.496940 4.390349 4.312183 5.691497 5.625210 6.184466 3.235688 2.487823 0.000000 4.686321 6.777871 2.659939 2.325026 2.067926 3.879117 2.187730 1.104237 2.831700 3.905233 3.150903 4.940321 4.348766 5.091752 2.499302 3.099601 1.794548 0.000000 4.989399 4.974057 2.405298 4.232076 4.270511 5.700606 2.707111 3.372643 2.157293 3.396948 1.093459 3.919688 2.176421 3.420096 4.553453 3.706209 4.180260 2.935730 0.000000 2.850538 6.987593 4.219414 3.250467 1.020478 2.525340 2.843591 2.143961 3.328509 3.337609 4.495689 4.478483 5.408904 5.377551 2.106560 2.764424 2.568525 2.991376 4.951848 0.000000 2.880059 2.921782 5.799333 5.739953 5.061328 5.121198 4.761367 5.507589 3.467746 2.183863 3.918525 1.092105 3.452807 2.184232 5.164461 4.819410 6.478739 5.854418 5.011721 4.925000 0.000000 5.736244 2.933766 4.781885 5.264428 5.785591 6.401602 4.722764 5.390483 3.461947 3.894028 2.181822 3.448516 1.093104 2.177758 5.640177 5.551529 6.384153 4.961932 2.521309 6.371315 4.353322 0.000000 5.050625 7.722697 0.990761 5.165503 4.009265 6.288582 2.026382 2.608757 3.274046 4.496427 3.722963 5.719274 5.115098 5.943753 5.054853 2.416717 2.439730 2.867057 3.275669 4.407007 6.650701 5.725413 0.000000 3.858818 6.832524 6.193146 3.259731 2.584698 1.017643 4.799696 4.031507 4.679406 4.244432 5.556102 4.792286 6.001829 5.643618 2.134421 4.893190 4.635087 4.440476 6.186218 2.334175 4.918886 6.877450 6.533293 0.000000 5.175790 6.750701 6.706473 2.534017 3.269855 1.016390 5.488511 4.531063 5.205562 4.995586 5.681510 5.298199 5.956261 5.761130 2.061220 5.897531 5.233770 4.511205 6.191167 3.536640 5.545435 6.620459 7.096857 1.754830 0.000000 0.5636013 0.3046489 0.2892484 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= 179 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 34796 LenC2= 6316 LenP2D= 20579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.18D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1527.71990863797 -1527.63510803416 0.084800603804 -1527.97570513543 -0.340597101266 -1527.96147782042 0.014227315009 -1528.03329398342 -0.071816162999 -1528.08525683748 -0.051962854058 -1528.08655347933 -0.001296641857 -1528.08674854977 -0.000195070432 -1528.08677031506 -0.000021765296 -1528.08677325104 -0.000002935977 -1528.08692337527 -0.000150124231 -1528.08692369040 -0.000000315133 -1528.08692356075 0.000000129655 -1528.08692382497 -0.000000264225 -1528.08692383607 -0.000000011092 -1528.08692383637 -0.000000000307 -1528.08692383643 -0.000000000058 -1528.08692383646 -0.000000000029 -1528.08692384 18 1.523714994172e+03 -6.031288576177e+03 1.767559416626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627380. IVT= 125736 IEndB= 125736 NGot= 2818572288 MDV= 2667214417 LenX= 2667214417 LenY= 2667179380 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26180460e+00 5.91794534e-01 -1.34631639e+00 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 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006429485 0.023771070 -0.038390776 0.035244092 -0.026923284 -0.001393872 0.017580118 0.007065816 0.024078217 0.005958187 -0.016489119 0.048777029 0.002092240 0.013724224 0.007775753 -0.004640705 -0.010442375 -0.017406154 -0.013502362 -0.003320772 -0.004228392 -0.007616786 -0.003632081 -0.010392127 -0.015352563 0.013661994 -0.000690970 0.010047309 -0.022216054 0.028186922 0.006681960 -0.005736791 0.004335982 0.010112211 -0.001585061 -0.013268978 0.000192407 -0.005953749 0.014097540 -0.025993649 0.019761838 0.001026949 -0.004193381 0.004167378 -0.036018532 0.001901248 -0.002854200 -0.015630039 -0.005418293 0.010714137 0.003048373 0.003206157 -0.007019698 0.001417217 -0.004279736 0.001890670 0.001866343 0.000347959 0.003690588 -0.002521806 0.002662275 -0.000197854 -0.003634180 0.002522653 -0.003847496 0.002946643 -0.011958288 0.012794781 0.004384572 -0.000031033 -0.000352328 -0.003775437 0.000867464 -0.000671634 0.005409724 0.048777029 0.013910194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1528.10919135058 -1528.10921887128 -0.000027520698 -1528.10921886924 0.000000002047 -1528.10921896883 -0.000000099591 -1528.10921900096 -0.000000032137 -1528.10921900539 -0.000000004423 -1528.10921900550 -0.000000000113 -1528.10921900551 -0.000000000008 -1528.10921900553 -0.000000000024 -1528.10921901 9 1.522657037598e+03 -6.015304877614e+03 1.760170870396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154627380. IVT= 125736 IEndB= 125736 NGot= 2818572288 MDV= 2667214417 LenX= 2667214417 LenY= 2667179380 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= 17391 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 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 -100.723678 -100.710685 -18.779048 -18.721636 -14.024063 -14.016621 -10.025802 -9.986427 -9.980583 -9.976505 -9.943903 -9.941290 -9.937947 -9.929048 -9.926546 -9.202676 -9.189685 -7.028109 -7.015534 -7.014900 -7.014579 -7.001680 -7.001314 -0.952112 -0.947677 -0.849904 -0.833620 -0.817086 -0.799716 -0.763279 -0.714312 -0.691009 -0.663389 -0.600146 -0.573783 -0.551185 -0.539372 -0.514163 -0.488680 -0.476707 -0.467487 -0.437957 -0.425849 -0.423311 -0.419612 -0.400860 -0.390647 -0.368620 -0.361138 -0.357545 -0.342870 -0.338396 -0.332412 -0.322284 -0.305610 -0.289206 -0.286510 -0.275845 -0.245976 -0.241951 -0.229160 -0.222611 -0.208837 -0.208641 -0.061333 -0.059350 -0.048859 -0.005862 0.011483 0.019780 0.040463 0.066587 0.088013 0.098483 0.109818 0.113592 0.123511 0.131080 0.135431 0.149490 0.154514 0.168205 0.172776 0.180472 0.190233 0.209615 0.222162 0.229908 0.242966 0.260475 0.272151 0.281317 0.286681 0.310665 0.317537 0.325259 0.329569 0.340542 0.348879 0.352253 0.360389 0.370137 0.384409 0.388129 0.397494 0.402252 0.415144 0.417056 0.429299 0.438206 0.457565 0.482622 0.491976 0.501387 0.510009 0.518621 0.539781 0.547147 0.563587 0.569835 0.597112 0.613035 0.620317 0.642132 0.655164 0.661440 0.679734 0.694863 0.702309 0.724415 0.746820 0.749735 0.772261 0.787413 0.812482 0.815662 0.817404 0.833850 0.878985 0.889096 0.894544 0.924310 0.932638 0.950336 0.963190 0.999699 1.014746 1.019919 1.038792 1.069798 1.087415 1.113772 1.136672 1.165525 1.192725 1.205709 1.289160 1.306472 1.350790 1.408943 1.490474 1.689931 1.704963 5.866052 5.877025 5.892475 5.899521 5.902517 5.923954 8.772266 8.857059 22.265843 22.366184 22.486177 22.551810 22.562917 22.611031 22.649561 22.681463 22.764988 31.444073 31.479882 41.494053 41.558681 217.667543 217.769175 137.016867 137.016888 29.118291 29.118136 22.046386 22.046600 15.961458 15.955521 15.956564 15.959319 15.957964 15.953971 15.953773 15.954572 15.954342 21.398188 21.398105 20.479658 20.478969 20.497219 20.497226 20.497620 20.497667 2.348039 2.501414 2.171661 1.897382 1.993203 2.569745 2.410639 1.947453 1.912414 1.860247 1.773908 1.552195 1.733500 1.664213 1.464584 1.394504 1.473085 1.464567 1.484703 1.782071 1.384626 1.485792 1.492982 1.694632 1.217932 1.488341 1.724504 1.971747 1.669826 1.747520 1.860232 2.115459 2.262454 1.972673 2.404423 2.158614 1.506529 1.739296 1.954445 2.095918 2.265742 1.521546 1.598547 2.691701 2.737213 2.307983 1.616943 1.341260 1.692542 1.544076 1.590013 1.365082 1.472480 1.351522 1.721034 1.407311 1.724594 1.404734 1.580457 1.602442 1.490642 1.417784 1.060680 1.670661 1.441386 1.287826 1.340903 1.601346 1.380358 1.604741 1.466538 1.390527 1.878966 1.600963 1.699478 2.003274 2.182469 2.124807 2.490728 1.868905 1.817017 1.870530 2.122432 1.758804 2.057469 2.371078 2.175641 2.235351 2.280786 2.360854 2.377317 2.803497 2.371130 2.651228 2.494073 2.056673 2.273143 3.173328 2.114046 2.243321 3.148011 2.548047 2.656656 2.787501 3.104666 2.636271 2.573426 2.692431 2.840681 2.630220 2.643859 2.861999 2.854294 2.874042 2.802975 2.809132 3.090129 2.992669 3.024774 3.005446 3.036195 2.911561 3.176800 2.954167 3.042543 2.771849 2.945852 2.602912 3.493995 2.672000 3.028491 2.745912 3.388964 2.999602 3.201903 3.291557 3.303978 3.539948 5.073074 4.771700 16.518674 16.517371 16.554778 16.553105 16.558636 16.517567 34.839192 34.900366 57.407229 57.395240 57.409168 57.408941 57.404783 57.385928 57.394328 57.398086 57.385054 80.073054 80.075665 105.849244 105.846551 561.887355 562.003988 1.522657037598D+03 PT2353.300S Fri Sep 1 11:16:19 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 22 23 24 25 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H -0.011352 0.005708 -0.419232 -0.275076 -0.377401 -0.657638 -0.282867 -0.440935 0.767299 -0.451564 -0.321481 -0.190787 -0.228178 -0.171464 0.295669 0.222324 0.214355 0.274967 0.259040 0.283332 0.271851 0.257850 0.342314 0.294800 0.338465 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0.61304 0.62032 0.64213 0.65516 0.66144 0.67973 0.69486 0.70231 0.72442 0.74682 0.74973 0.77226 0.78741 0.81248 0.81566 0.81740 0.83385 0.87898 0.88910 0.89454 0.92431 0.93264 0.95034 0.96319 0.99970 1.01475 1.01992 1.03879 1.06980 1.08742 1.11377 1.13667 1.16552 1.19273 1.20571 1.28916 1.30647 1.35079 1.40894 1.49047 1.68993 1.70496 5.86605 5.87703 5.89248 5.89952 5.90252 5.92395 8.77227 8.85706 22.26584 22.36618 22.48618 22.55181 22.56292 22.61103 22.64956 22.68146 22.76499 31.44407 31.47988 41.49405 41.55868 217.66754 217.76918 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 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 -100.72368 -100.71068 -18.77905 -18.72164 -14.02406 -14.01662 -10.02580 -9.98643 -9.98058 -9.97650 -9.94390 -9.94129 -9.93795 -9.92905 -9.92655 -9.20268 -9.18968 -7.02811 -7.01553 -7.01490 -7.01458 -7.00168 -7.00131 -0.95211 -0.94768 -0.84990 -0.83362 -0.81709 -0.79972 -0.76328 -0.71431 -0.69101 -0.66339 -0.60015 -0.57378 -0.55118 -0.53937 -0.51416 -0.48868 -0.47671 -0.46749 -0.43796 -0.42585 -0.42331 -0.41961 -0.40086 -0.39065 -0.36862 -0.36114 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97471 1.01003 1.08580 0.93468 1.80020 1.80007 1.78726 0.22775 0.22786 0.22860 0.88760 0.88521 0.72501 0.93375 0.92945 0.68165 0.74384 1.22402 0.97463 1.01033 1.08922 0.92774 1.79005 1.79407 1.80336 0.22848 0.22827 0.22717 0.75977 0.80978 0.93204 0.72772 0.80826 0.96645 1.13236 0.85945 0.94485 0.92881 1.15614 1.17418 1.10351 0.39307 0.38567 0.37628 1.13251 0.85923 0.97112 0.85070 1.08489 1.24296 1.05792 0.41235 0.42192 0.26952 1.15909 0.83129 0.81894 0.68794 1.21992 0.94355 0.96499 0.51256 0.10412 0.14580 1.15908 0.83139 0.81994 0.72007 1.21562 0.98091 0.95625 0.56472 0.23413 0.16586 1.17444 0.81400 0.73905 0.62849 0.88892 0.86428 0.79442 0.07696 0.14616 0.10823 1.17432 0.81424 0.73193 0.63853 0.88096 0.88779 0.86893 0.11714 0.11966 0.15832 1.17435 0.81393 0.75677 0.35853 0.85846 0.84028 0.90176 -0.01863 0.03751 -0.36398 1.17451 0.81378 0.74129 0.75929 0.87672 0.85973 0.78892 0.15826 0.18992 -0.02168 1.17439 0.81400 0.75678 0.55316 0.85022 0.81328 0.94526 0.11789 0.12678 0.16989 1.17434 0.81404 0.75126 0.51634 0.85587 0.83374 0.94096 0.09831 0.12447 0.11148 1.17437 0.81408 0.75315 0.52397 0.86120 0.83489 0.92437 0.10878 0.15691 0.06849 1.17451 0.81399 0.75148 0.65250 0.78310 0.79695 0.95210 0.07122 0.12737 -0.02655 1.17453 0.81452 0.79513 0.11636 0.77072 0.84980 0.85981 0.15436 0.12302 0.04290 0.51423 0.26059 0.51443 0.27409 0.50177 0.22442 0.50860 0.21278 0.49568 0.21549 0.50733 0.21150 0.51049 0.23012 0.48777 0.16375 0.49357 0.20125 0.48783 0.17104 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H -0.087491 -0.045201 -0.454319 -0.303122 -0.388200 -0.647966 -0.234945 -0.391815 0.641029 -0.340736 -0.321654 -0.220812 -0.220217 -0.096671 0.298853 0.225182 0.211485 0.273808 0.278621 0.288828 0.281171 0.259383 0.348480 0.305180 0.341127 0.00000 -7.67503474e-01 8.52092157e-01 -1.14155237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9508 2.1658 -2.9015 4.1128 -105.7495 -98.9643 -93.4979 -8.9029 8.3178 8.2783 -6.3456 0.4396 5.9060 -8.9029 8.3178 8.2783 -62.4750 33.7710 46.3747 -51.9354 38.7563 -0.1571 -25.9748 -4.1835 2.3524 -26.9957 -3123.9526 -1248.0285 -1027.0197 201.5554 -44.0830 218.2952 45.8036 -12.5919 -6.2045 -690.4037 -616.4343 -390.7528 48.3206 -3.7145 62.0070 0 -1528.109219 3.447E-9 6.428E-5 -4.7178333,0.3268377,4.3909956,-6.6190536,6.1840933,6.154683 C01 [X(C9H10Cl2N2O2)] -0.7675035 0.8520922 -1.1415524 @ 0.000008311 0.000058550 -0.000124011 0.000045492 -0.000047717 0.000002647 -0.000034288 0.000103501 -0.000022874 -0.000026364 0.000032634 -0.000087425 -0.000047612 -0.000236022 -0.000003621 -0.000042429 -0.000067106 0.000021862 -0.000088135 -0.000128725 -0.000045558 0.000125415 0.000109013 0.000002301 0.000043924 -0.000028757 0.000021784 -0.000014160 -0.000051557 0.000126133 -0.000045952 0.000066560 0.000066830 0.000005311 -0.000008441 -0.000022986 0.000036744 -0.000037439 -0.000081727 -0.000066905 0.000059580 0.000009334 0.000078996 0.000201595 0.000174978 0.000014368 0.000030682 0.000005181 -0.000016833 -0.000018473 0.000010753 -0.000041176 0.000009213 0.000007104 0.000034436 -0.000017647 -0.000021941 -0.000007600 0.000033336 0.000025333 -0.000009833 -0.000009038 -0.000008488 0.000004481 0.000005891 0.000004699 0.000044085 -0.000055842 0.000016525 0.000004709 -0.000005818 -0.000014731 -0.000004984 0.000002028 -0.000062099 239.01449999999988 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000153351 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.01449999999988 0 1 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13110.inp" -scrdir="/scratch/" chk=000153351-Freq.chk nprocshared=12 mem=21GB #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 000153351 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000087 0.037047 0.010431 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.093053e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.3677501673 186 424 186 64 64 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01449999999988 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.535156 0.000000 4.510236 6.746756 0.000000 5.181886 6.483160 4.819392 0.000000 3.410417 6.734410 3.785006 2.346200 0.000000 4.326862 6.646173 5.933440 2.333176 2.353825 0.000000 3.195459 6.170996 1.473856 3.976512 2.532117 4.648147 0.000000 3.867519 6.887176 2.470640 2.846242 1.458390 3.711524 1.563601 0.000000 2.833325 4.653862 2.404745 3.933096 3.004596 4.502036 1.517845 2.558126 0.000000 1.843359 4.084173 3.690735 4.433927 3.345207 4.305668 2.578262 3.457053 1.411443 0.000000 4.131031 4.104440 2.767952 4.101230 3.945844 5.174359 2.541474 3.355388 1.418380 2.410672 0.000000 2.770293 2.782761 4.830195 5.034969 4.442800 4.825224 3.884042 4.684461 2.481482 1.408027 2.826437 0.000000 4.643321 2.797959 4.145715 4.731321 4.913960 5.623343 3.851246 4.601871 2.471982 2.800931 1.409361 2.460959 0.000000 4.082882 1.820719 4.980087 5.144163 5.097781 5.447115 4.350329 5.125609 2.833162 2.406431 2.422612 1.407317 1.408032 0.000000 4.204424 6.470143 4.727302 1.268656 1.400957 1.393955 3.583090 2.485446 3.619654 3.846460 4.206275 4.590921 4.895804 5.044779 0.000000 2.699943 6.647965 2.126149 4.747300 2.850634 4.965652 1.109931 2.196912 2.158619 2.723940 3.409995 4.115484 4.601470 4.856153 4.103605 0.000000 4.512014 7.965644 2.726951 3.601968 2.123628 4.389234 2.183034 1.111184 3.496940 4.390348 4.312184 5.691497 5.625210 6.184465 3.235689 2.487822 0.000000 4.686321 6.777872 2.659938 2.325026 2.067926 3.879118 2.187731 1.104237 2.831700 3.905234 3.150903 4.940321 4.348766 5.091752 2.499303 3.099601 1.794548 0.000000 4.989398 4.974057 2.405297 4.232077 4.270512 5.700606 2.707111 3.372643 2.157292 3.396948 1.093459 3.919688 2.176421 3.420096 4.553454 3.706209 4.180260 2.935731 0.000000 2.850537 6.987593 4.219413 3.250466 1.020477 2.525340 2.843591 2.143960 3.328509 3.337609 4.495689 4.478483 5.408904 5.377551 2.106560 2.764424 2.568525 2.991376 4.951848 0.000000 2.880059 2.921783 5.799333 5.739953 5.061328 5.121199 4.761367 5.507589 3.467746 2.183863 3.918525 1.092105 3.452807 2.184231 5.164461 4.819410 6.478739 5.854418 5.011720 4.925000 0.000000 5.736244 2.933766 4.781885 5.264428 5.785592 6.401603 4.722765 5.390483 3.461947 3.894029 2.181822 3.448516 1.093104 2.177759 5.640177 5.551529 6.384153 4.961932 2.521310 6.371314 4.353322 0.000000 5.050625 7.722697 0.990761 5.165504 4.009265 6.288583 2.026382 2.608757 3.274045 4.496426 3.722963 5.719273 5.115098 5.943753 5.054853 2.416717 2.439730 2.867056 3.275668 4.407006 6.650700 5.725413 0.000000 3.858818 6.832525 6.193146 3.259731 2.584697 1.017643 4.799696 4.031507 4.679406 4.244433 5.556103 4.792287 6.001829 5.643618 2.134421 4.893190 4.635087 4.440476 6.186218 2.334175 4.918886 6.877450 6.533293 0.000000 5.175790 6.750701 6.706473 2.534016 3.269855 1.016390 5.488511 4.531063 5.205563 4.995586 5.681510 5.298199 5.956261 5.761129 2.061220 5.897531 5.233770 4.511205 6.191168 3.536640 5.545435 6.620459 7.096857 1.754830 0.000000 C9H10Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.01449999999988 AuxInfo=1/0/N:13,11,12,8,14,9,10,7,15,2,1,6,5,3,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,9.3,15.1/rA:25ClClOO1NNCCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3;s5s7;s7;s1s9;s9;s10;s11;s2s12s13;s4s5s6;s7;s8;s8;s11;s5;s12;s13;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.5636013 0.3046489 0.2892483 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= 7021 NPrTT= 34796 LenC2= 6316 LenP2D= 20579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.18D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 178 178 178 178 179 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1527.77026331959 -1527.05380287886 0.716460440733 -1527.70062445749 -0.646821578627 -1528.09365700879 -0.393032551300 -1528.09978945340 -0.006132444617 -1528.10762130677 -0.007831853364 -1528.10848172491 -0.000860418143 -1528.10893392498 -0.000452200066 -1528.10909437302 -0.000160448044 -1528.10915506399 -0.000060690966 -1528.10915994748 -0.000004883498 -1528.10919805288 -0.000038105396 -1528.10919839652 -0.000000343640 -1528.10919837418 0.000000022341 -1528.10919853584 -0.000000161660 -1528.10919854452 -0.000000008678 -1528.10919854518 -0.000000000663 -1528.10919854521 -0.000000000032 -1528.10919854521 -0.000000000002 -1528.10919855 19 1.522657303146e+03 -6.015305298540e+03 1.760171046681e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627684. IVT= 126040 IEndB= 126040 NGot= 2818572288 MDV= 2667214113 LenX= 2667214113 LenY= 2667179076 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.00D-14 1.28D-09 XBig12= 2.40D+02 8.23D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.00D-14 1.28D-09 XBig12= 5.09D+01 1.55D+00. 75 vectors produced by pass 2 Test12= 1.00D-14 1.28D-09 XBig12= 4.31D-01 9.95D-02. 75 vectors produced by pass 3 Test12= 1.00D-14 1.28D-09 XBig12= 6.01D-04 2.65D-03. 62 vectors produced by pass 4 Test12= 1.00D-14 1.28D-09 XBig12= 1.06D-07 2.27D-05. 9 vectors produced by pass 5 Test12= 1.00D-14 1.28D-09 XBig12= 1.12D-11 3.57D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.28D-09 XBig12= 2.29D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.959 25.386 113.412 -15.822 15.590 128.142 258.226 60.930 185.540 -43.089 43.562 271.479 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.900S Fri Sep 1 11:17:56 2017 -100.72368 -100.71068 -18.77905 -18.72162 -14.02404 -14.01663 -10.02578 -9.98642 -9.98059 -9.97651 -9.94390 -9.94128 -9.93795 -9.92905 -9.92655 -9.20268 -9.18968 -7.02811 -7.01553 -7.01490 -7.01458 -7.00168 -7.00131 -0.95211 -0.94768 -0.84990 -0.83362 -0.81709 -0.79972 -0.76328 -0.71431 -0.69101 -0.66339 -0.60015 -0.57378 -0.55118 -0.53937 -0.51416 -0.48868 -0.47671 -0.46749 -0.43795 -0.42585 -0.42331 -0.41961 -0.40086 -0.39064 -0.36862 -0.36113 -0.35754 -0.34287 -0.33840 -0.33241 -0.32228 -0.30561 -0.28921 -0.28651 -0.27585 -0.24597 -0.24195 -0.22916 -0.22261 -0.20883 -0.20863 -0.06134 -0.05935 -0.04886 -0.00586 0.01150 0.01978 0.04046 0.06659 0.08801 0.09848 0.10982 0.11359 0.12352 0.13108 0.13544 0.14951 0.15452 0.16821 0.17278 0.18054 0.19030 0.20962 0.22215 0.23000 0.24300 0.26055 0.27217 0.28132 0.28670 0.31072 0.31751 0.32527 0.32963 0.34058 0.34886 0.35227 0.36042 0.37014 0.38443 0.38813 0.39747 0.40222 0.41515 0.41705 0.42930 0.43819 0.45758 0.48268 0.49202 0.50138 0.51001 0.51862 0.53976 0.54715 0.56361 0.56983 0.59712 0.61302 0.62032 0.64212 0.65517 0.66146 0.67972 0.69486 0.70233 0.72445 0.74681 0.74973 0.77226 0.78743 0.81250 0.81567 0.81740 0.83387 0.87899 0.88911 0.89458 0.92432 0.93265 0.95034 0.96320 0.99969 1.01473 1.01994 1.03880 1.06978 1.08742 1.11379 1.13667 1.16551 1.19273 1.20569 1.28917 1.30649 1.35082 1.40896 1.49047 1.68995 1.70497 5.86605 5.87706 5.89247 5.89951 5.90250 5.92397 8.77226 8.85707 22.26584 22.36620 22.48618 22.55181 22.56292 22.61103 22.64956 22.68147 22.76499 31.44407 31.47990 41.49406 41.55870 217.66754 217.76918 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Cl O O N N C C C C C C C C C H H H H H H H H H H -0.087540 -0.045179 -0.454323 -0.303226 -0.388304 -0.647960 -0.235102 -0.391737 0.640992 -0.340737 -0.321623 -0.220648 -0.220282 -0.096703 0.299111 0.225234 0.211472 0.273806 0.278623 0.288799 0.281109 0.259418 0.348484 0.305183 0.341133 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 O O N N C C C C C C C C C -0.087540 -0.045179 -0.105838 -0.303226 -0.099504 -0.001644 -0.009868 0.093541 0.640992 -0.340737 -0.043000 0.060461 0.039136 -0.096703 0.299111 0.00000 -1.04296162e+00 -5.76791777e-02 1.23565291e+00 1.53958734e+02 2.53856829e+01 1.13411738e+02 -1.58218835e+01 1.55902660e+01 1.28141824e+02 -4.8568 -2.2198 -0.0025 -0.0022 0.0011 6.2461 21.7244 35.1236 53.7188 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6826 35.0976 53.7072 67.2936 86.9587 155.1162 163.7231 169.6108 183.2626 242.8427 259.2185 277.5651 294.0826 311.0689 358.5623 363.4579 389.8161 411.1454 468.2212 480.0030 500.6416 532.3818 538.4917 569.1708 626.6904 642.4921 679.9973 713.8578 717.3627 783.3746 832.0907 862.0427 892.7298 956.9537 968.9289 996.6471 1020.6124 1026.7850 1067.0717 1083.4188 1139.2818 1156.3300 1161.8950 1212.3320 1219.6595 1271.4394 1294.2722 1319.4981 1342.2494 1365.3919 1379.9751 1402.8015 1457.2311 1468.8977 1504.7045 1569.6267 1600.2858 1603.4208 1654.3707 2952.8963 2976.6929 3070.5673 3165.5445 3183.1732 3186.5590 3542.3273 3556.2905 3563.3025 3701.1184 9.3441 6.9172 4.9376 6.7220 4.3244 5.8915 6.5111 7.8162 13.0965 1.6993 1.5005 2.4556 2.3396 3.0095 4.8270 8.5928 8.2266 3.4076 3.2717 1.3389 2.7107 2.3041 1.8609 3.3526 4.2061 5.4880 5.1089 5.3282 5.6529 5.2891 1.3651 1.4072 3.1832 2.7637 1.4398 4.9208 3.7960 1.9073 2.6558 2.5054 1.4150 2.5315 1.6866 1.4382 1.2696 1.3399 1.2549 1.4387 1.7746 3.1953 4.4390 1.6578 1.5183 1.6158 2.2064 7.9534 6.3869 1.3292 3.7599 1.0689 1.0841 1.0937 1.0885 1.0963 1.0943 1.0487 1.0741 1.0661 1.1039 0.0026 0.0050 0.0084 0.0179 0.0193 0.0835 0.1028 0.1325 0.2592 0.0590 0.0594 0.1115 0.1192 0.1716 0.3656 0.6688 0.7365 0.3394 0.4226 0.1818 0.4003 0.3848 0.3179 0.6399 0.9733 1.3348 1.3918 1.5997 1.7139 1.9124 0.5569 0.6161 1.4947 1.4911 0.7964 2.8799 2.3297 1.1847 1.7817 1.7327 1.0821 1.9943 1.3415 1.2454 1.1127 1.2762 1.2385 1.4759 1.8837 3.5097 4.9806 1.9221 1.8996 2.0541 2.9433 11.5451 9.6368 2.0135 6.0631 5.4914 5.6595 6.0755 6.4264 6.5451 6.5470 7.7533 8.0039 7.9757 8.9092 1.3010 2.9085 22.9288 0.5502 4.2611 0.1078 0.3339 1.5138 2.0969 98.7712 21.1126 54.4132 6.6623 2.5606 9.6373 10.1168 13.0013 12.1718 36.6976 452.1530 4.6547 58.0451 64.5704 29.8804 1.9743 13.3066 28.6941 6.4544 18.5778 49.1696 44.5171 21.5946 7.0269 52.1996 0.9889 49.5286 14.6613 4.0777 4.7188 22.1724 4.2836 66.0883 29.2480 3.2752 8.1756 0.1881 43.0734 39.2821 110.1146 12.4426 9.9984 26.0214 55.5820 45.9712 286.6040 32.4399 32.2519 83.2297 252.8203 79.1536 33.0435 5.0363 0.3907 0.7585 0.7974 34.8057 12.7972 6.9562 36.1343 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.04 -0.07 0.04 -0.15 0.15 -0.06 -0.06 -0.02 0.01 0.42 -0.14 0.03 0.01 0.00 0.00 0.36 -0.06 -0.03 -0.06 -0.03 0.03 -0.06 -0.02 0.05 -0.06 -0.02 0.02 -0.06 -0.02 0.01 -0.09 0.02 0.00 -0.09 0.03 -0.01 -0.11 0.07 -0.03 -0.11 0.08 -0.03 0.27 -0.07 0.00 -0.04 -0.05 0.03 -0.07 0.03 0.12 -0.10 -0.07 0.04 -0.09 0.03 -0.01 -0.07 0.05 -0.01 -0.09 0.03 -0.01 -0.13 0.11 -0.04 -0.06 -0.04 0.04 0.22 -0.02 -0.03 0.54 -0.11 -0.03 -0.09 0.20 -0.12 0.01 -0.03 -0.02 0.04 -0.05 0.00 0.17 0.09 0.16 -0.11 -0.10 0.00 -0.02 -0.11 0.29 0.01 -0.03 -0.04 0.01 -0.05 -0.10 0.01 -0.02 -0.03 -0.04 0.08 -0.07 0.06 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