Gaussian 09 GINC-KIMIK2031 CBGUSER 000297745 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.4680999999999 0 1 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30669.inp" -scrdir="/scratch/" chk=000297745.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 12 13 14 9 7 9 18 8 9 19 10 11 12 16 17 14 20 13 21 22 23 15 15 24 1.7915 1.7238 1.7262 1.2177 1.4239 1.4249 1.0233 1.4832 1.4195 1.022 1.4145 1.4073 1.5264 1.116 1.1212 1.3927 1.088 1.3928 1.0992 1.1088 1.1067 1.3978 1.3958 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 9 5 5 10 6 6 6 12 12 16 4 4 5 7 7 14 7 7 13 1 1 1 8 8 22 2 2 11 3 3 10 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 18 18 9 19 19 10 11 11 12 16 17 16 17 17 5 6 6 14 20 20 13 21 21 8 22 23 22 23 23 11 15 15 10 15 15 14 24 24 124.7807 115.8686 119.0018 116.6727 114.038 119.6332 116.8386 122.7847 120.3706 112.9126 107.2591 109.0385 110.9836 109.3964 107.0562 123.7669 122.3985 113.749 118.4091 121.4386 120.1522 118.4861 120.872 120.6413 109.0974 107.7876 107.8862 112.2089 111.6926 108.0035 118.6795 118.4312 122.8893 118.539 118.6103 122.8507 116.9937 121.4769 121.5293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 18 18 7 7 18 18 9 9 9 19 19 19 8 8 19 19 5 5 11 11 5 5 10 10 6 6 6 16 16 16 17 17 17 7 7 20 20 7 7 21 21 2 2 11 11 3 3 10 10 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 10 11 10 11 4 6 4 6 12 16 17 12 16 17 4 5 4 5 14 20 14 20 13 21 13 21 1 22 23 1 22 23 1 22 23 3 15 3 15 2 15 2 15 14 24 14 24 13 24 13 24 176.8572 -4.0441 3.7347 -177.1666 1.5675 -175.1323 174.4909 -2.2088 82.3551 -155.0685 -39.4661 -63.7367 58.8398 174.4421 12.683 -170.5662 156.799 -26.4502 178.8897 -1.0343 -0.232 179.8439 -178.8403 1.4082 0.2276 -179.524 61.6038 -57.7726 -179.2188 -58.8669 -178.2433 60.3105 -176.7769 63.8467 -57.5995 -179.9302 0.0921 -0.0052 -179.9828 179.9202 -0.0833 -0.3276 179.6689 179.9432 -0.0054 -0.0533 179.998 -179.9292 0.0194 0.0484 179.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 6058 LenP2D= 19192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.44D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00341 0.00447 0.00733 0.01358 0.01408 0.01521 0.01801 0.01969 0.02046 0.02120 0.02128 0.02132 0.02151 0.02162 0.02167 0.04264 0.05140 0.05533 0.05851 0.05976 0.09424 0.12847 0.15763 0.15920 0.15989 0.16001 0.16015 0.16057 0.16137 0.19379 0.22112 0.22549 0.22713 0.23257 0.23542 0.23860 0.24890 0.24963 0.25006 0.25520 0.26906 0.29158 0.30259 0.31883 0.32048 0.32757 0.32964 0.33035 0.33541 0.34915 0.34948 0.35155 0.36457 0.40956 0.41934 0.41995 0.42961 0.43843 0.44330 0.44702 0.45874 0.46257 0.48269 0.57845 0.88924 RFO step: Lambda=-2.41811508D-08. 1 2 0.00056611 0.00000031 0.00000021 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.59838 3.44272 3.44420 2.39535 2.67716 2.66300 1.93146 2.76648 2.63580 1.93167 2.69017 2.68699 2.88821 2.09065 2.09117 2.65127 2.06912 2.65373 2.06065 2.07725 2.07839 2.66303 2.66049 2.06265 2.22610 2.00963 2.04743 2.11162 2.03944 2.12810 2.04205 2.14687 2.09427 1.96793 1.92857 1.86121 1.91607 1.90091 1.88653 2.16701 2.14009 1.97608 2.07713 2.11154 2.09452 2.05966 2.09345 2.13007 1.91550 1.83575 1.83424 1.96639 1.95724 1.94571 2.06217 2.05847 2.16255 2.06668 2.07097 2.14553 2.02723 2.12840 2.12756 -3.12755 0.01387 0.02168 -3.12008 -0.01800 3.12732 3.11581 -0.02205 2.01762 -2.11405 -0.06781 -1.02947 1.12205 -3.11490 0.01775 -3.12751 3.05998 -0.08528 3.14141 0.00152 -0.00003 -3.13992 -3.14050 0.00223 0.00092 -3.13953 1.08239 -0.95680 3.11414 -1.07606 -3.11525 0.95568 -3.13849 1.10550 -1.10675 -3.14098 -0.00074 -0.00108 3.13917 -3.14154 -0.00115 -0.00111 3.13928 3.14082 -0.00075 0.00042 -3.14115 3.14079 -0.00082 0.00055 -3.14106 0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 -0.00007 -0.00006 0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00005 0.00007 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00006 0.00008 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00006 -0.00002 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00028 -0.00030 -0.00032 -0.00033 0.00008 0.00034 0.00012 0.00037 0.00029 0.00019 0.00019 -0.00044 -0.00054 -0.00054 0.00013 -0.00012 0.00090 0.00065 -0.00008 -0.00013 -0.00007 -0.00012 0.00006 0.00018 0.00004 0.00017 0.00005 0.00010 0.00006 0.00012 0.00017 0.00013 0.00010 0.00015 0.00011 0.00001 0.00004 0.00007 0.00009 0.00000 0.00001 -0.00013 -0.00012 -0.00003 -0.00003 -0.00004 -0.00004 0.00004 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00011 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00008 -0.00004 0.00001 -0.00001 0.00004 0.00002 -0.00006 0.00005 -0.00002 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00004 0.00006 -0.00005 -0.00003 -0.00001 0.00004 0.00003 -0.00007 0.00005 0.00004 -0.00009 0.00009 -0.00006 -0.00003 -0.00034 -0.00044 -0.00043 -0.00053 0.00077 0.00065 0.00086 0.00074 -0.00045 -0.00053 -0.00052 -0.00069 -0.00077 -0.00076 0.00036 0.00048 0.00062 0.00074 -0.00003 -0.00004 0.00007 0.00006 0.00001 -0.00013 -0.00010 -0.00023 -0.00008 -0.00010 -0.00002 0.00000 -0.00002 0.00005 0.00004 0.00002 0.00009 0.00001 0.00001 0.00002 0.00002 0.00002 0.00005 0.00016 0.00019 0.00005 -0.00002 0.00002 -0.00005 -0.00005 0.00002 -0.00006 0.00001 0.00002 -0.00006 -0.00007 -0.00009 0.00001 0.00007 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00001 0.00002 -0.00004 0.00002 0.00004 0.00009 -0.00005 -0.00002 0.00004 -0.00002 0.00000 -0.00005 0.00009 -0.00010 0.00009 -0.00001 0.00002 0.00005 -0.00007 0.00004 0.00000 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 0.00002 0.00008 -0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00005 0.00002 0.00004 -0.00006 0.00005 -0.00005 -0.00001 -0.00062 -0.00074 -0.00075 -0.00086 0.00086 0.00099 0.00098 0.00112 -0.00016 -0.00034 -0.00033 -0.00113 -0.00131 -0.00130 0.00049 0.00036 0.00152 0.00139 -0.00011 -0.00018 0.00000 -0.00007 0.00007 0.00005 -0.00005 -0.00006 -0.00003 0.00000 0.00004 0.00012 0.00015 0.00019 0.00014 0.00017 0.00020 0.00002 0.00005 0.00008 0.00011 0.00002 0.00007 0.00003 0.00008 0.00002 -0.00004 -0.00002 -0.00008 -0.00001 0.00006 -0.00004 0.00002 3.59840 3.44266 3.44413 2.39526 2.67717 2.66307 1.93145 2.76651 2.63582 1.93167 2.69017 2.68700 2.88817 2.09063 2.09116 2.65131 2.06914 2.65375 2.06064 2.07724 2.07840 2.66307 2.66050 2.06267 2.22612 2.00959 2.04745 2.11166 2.03953 2.12805 2.04203 2.14691 2.09425 1.96792 1.92851 1.86130 1.91596 1.90100 1.88652 2.16702 2.14014 1.97602 2.07717 2.11154 2.09448 2.05969 2.09345 2.13005 1.91543 1.83577 1.83432 1.96637 1.95725 1.94569 2.06221 2.05847 2.16250 2.06670 2.07101 2.14547 2.02729 2.12835 2.12755 -3.12818 0.01314 0.02093 -3.12094 -0.01715 3.12831 3.11679 -0.02094 2.01746 -2.11439 -0.06814 -1.03060 1.12074 -3.11620 0.01824 -3.12715 3.06149 -0.08389 3.14129 0.00134 -0.00003 -3.13998 -3.14044 0.00228 0.00087 -3.13960 1.08236 -0.95680 3.11417 -1.07594 -3.11510 0.95587 -3.13836 1.10567 -1.10655 -3.14096 -0.00069 -0.00099 3.13928 -3.14152 -0.00108 -0.00108 3.13936 3.14084 -0.00080 0.00040 -3.14124 3.14078 -0.00077 0.00051 -3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.003498 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.699724e-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 R22 R23 R24 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 13 14 15 12 13 14 9 7 9 18 8 9 19 10 11 12 16 17 14 20 13 21 22 23 15 15 24 1.9042 1.8218 1.8226 1.2676 1.4167 1.4092 1.0221 1.464 1.3948 1.0222 1.4236 1.4219 1.5284 1.1063 1.1066 1.403 1.0949 1.4043 1.0904 1.0992 1.0998 1.4092 1.4079 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 9 5 5 10 6 6 6 12 12 16 4 4 5 7 7 14 7 7 13 1 1 1 8 8 22 2 2 11 3 3 10 13 13 14 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 18 18 9 19 19 10 11 11 12 16 17 16 17 17 5 6 6 14 20 20 13 21 21 8 22 23 22 23 23 11 15 15 10 15 15 14 24 24 127.5459 115.1434 117.3094 120.9868 116.8513 121.9312 117.0007 123.0064 119.9929 112.754 110.4987 106.6397 109.7826 108.9139 108.0903 124.1602 122.6181 113.2213 119.0106 120.9822 120.0072 118.01 119.9459 122.044 109.7499 105.1806 105.094 112.6659 112.1416 111.4809 118.1538 117.9414 123.9048 118.4122 118.6579 122.9299 116.1518 121.9482 121.9 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 D50 9 9 18 18 7 7 18 18 9 9 9 19 19 19 8 8 19 19 5 5 11 11 5 5 10 10 6 6 6 16 16 16 17 17 17 7 7 20 20 7 7 21 21 2 2 11 11 3 3 10 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 7 7 9 9 9 9 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 10 11 10 11 4 6 4 6 12 16 17 12 16 17 4 5 4 5 14 20 14 20 13 21 13 21 1 22 23 1 22 23 1 22 23 3 15 3 15 2 15 2 15 14 24 14 24 13 24 13 -179.1956 0.7949 1.2419 -178.7676 -1.0316 179.1822 178.5227 -1.2636 115.6009 -121.1261 -3.8855 -58.9842 64.2887 -178.4706 1.0171 -179.1929 175.3238 -4.8862 179.9893 0.0869 -0.0016 -179.904 -179.9375 0.1276 0.0528 -179.8821 62.0163 -54.8206 178.4268 -61.6539 -178.4908 54.7567 -179.8225 63.3406 -63.412 -179.965 -0.0425 -0.0616 179.8609 -179.9972 -0.0659 -0.0638 179.8676 179.9558 -0.0432 0.0243 -179.9747 179.9539 -0.0471 0.0315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.4680999999999 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10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74381 1.22407 0.97353 1.01254 1.07934 0.92294 1.80180 1.78613 1.80079 0.22766 0.22847 0.22765 0.90849 0.71444 0.89649 0.94719 0.59306 0.93421 0.74381 1.22405 0.97440 1.00980 1.08849 0.92510 1.80224 1.78479 1.80192 0.22692 0.22816 0.22759 0.92199 0.70179 0.91070 0.92054 0.56022 0.95362 0.74381 1.22405 0.97434 1.00996 1.08741 0.92719 1.79377 1.79279 1.80242 0.22754 0.22761 0.22757 0.81495 0.80248 0.91695 0.74879 0.72872 0.96434 1.13241 0.85928 0.96770 0.83804 1.29886 1.05579 1.07249 0.43081 0.20331 0.39329 1.15910 0.83119 0.81687 0.75697 0.95805 0.97497 1.18945 0.16189 0.18181 0.48377 1.15922 0.83111 0.82579 0.73382 0.92836 0.96495 1.19566 0.10930 0.14725 0.49338 1.17440 0.81408 0.76949 0.28450 0.82072 0.95016 0.80209 -0.09450 -0.26606 0.18889 1.17433 0.81430 0.73112 0.62005 0.82107 0.91678 0.88878 0.08750 0.23795 0.08031 1.17446 0.81438 0.79339 0.13320 0.85711 0.86596 0.78490 0.07615 0.05943 0.14857 1.17425 0.81409 0.74175 0.53728 0.89900 0.92952 0.83279 0.10943 0.19911 0.24973 1.17427 0.81403 0.74523 0.54649 0.92801 0.92741 0.80106 -0.00575 0.15798 0.21158 1.17437 0.81414 0.73433 0.75145 0.95892 0.77104 0.90211 0.27342 0.07557 0.13852 1.17437 0.81390 0.75257 0.63380 0.95914 0.80995 0.82770 -0.04349 -0.07117 0.24602 1.17438 0.81397 0.75681 0.58559 0.88336 0.87650 0.83801 -0.05709 -0.05133 0.23914 1.17429 0.81406 0.74637 0.51197 0.94301 0.88898 0.81783 0.17866 -0.02029 0.21819 0.50736 0.24139 0.49907 0.23886 0.49572 0.19989 0.49462 0.21484 0.51449 0.23136 0.49577 0.17207 0.50537 0.20142 0.50748 0.22150 0.50936 0.21128 -3.0992 -2.1237 0.8732 3.8571 -106.2211 -108.2902 -111.9385 -2.4734 -4.5876 -3.6149 2.5955 0.5264 -3.1219 -2.4734 -4.5876 -3.6149 -47.9324 -6.0525 30.9170 -24.6048 55.3992 34.3453 -5.4673 9.1643 15.0324 9.6181 -7257.3159 -1557.8204 -367.8657 -268.4842 -215.6744 -84.5525 -7.1616 -50.8825 3.6830 -1522.0840 -1318.2675 -328.2066 -44.4024 -15.2762 -45.4940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.4680999999999 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.004468 0.000000 9.858955 5.554206 0.000000 5.252595 5.054932 7.086412 0.000000 5.200620 5.269865 5.194578 2.366128 0.000000 3.203249 7.036940 7.477865 2.336289 2.341218 0.000000 6.571365 4.096752 4.108077 2.985268 1.416692 3.708150 0.000000 2.815793 7.877459 8.900685 2.838042 3.716837 1.463959 5.003219 0.000000 4.496722 5.642288 6.550154 1.267566 1.409199 1.394805 2.534968 2.488213 0.000000 7.329013 4.614842 2.779135 4.387805 2.421739 4.735323 1.423576 6.136855 3.772006 0.000000 7.410090 2.775842 4.637330 2.882327 2.494675 4.421475 1.421895 5.476195 3.050973 2.464161 0.000000 1.904181 8.810239 9.685723 3.897646 4.643219 2.491967 5.926847 1.528373 3.544484 6.980216 6.439545 0.000000 8.757353 1.821811 4.078210 4.239883 3.746289 5.808023 2.422660 6.880072 4.449234 2.793031 1.404293 7.818064 0.000000 8.693969 4.070508 1.822591 5.352794 3.707182 6.047752 2.435607 7.404877 4.962311 1.402991 2.814783 8.259328 2.390997 0.000000 9.377892 2.776835 2.786593 5.344879 4.274561 6.548748 2.859419 7.774659 5.287654 2.469412 2.483082 8.675281 1.409214 1.407869 0.000000 3.001235 8.587251 9.459291 3.605058 4.349815 2.121666 5.658890 1.106326 3.222882 6.728989 6.182950 2.168974 7.577381 8.019185 8.438401 0.000000 3.803103 7.321683 9.051146 2.317419 3.896499 2.072568 4.993330 1.106602 2.503773 6.274501 5.173009 2.157998 6.549604 7.428665 7.596734 1.791321 0.000000 4.897468 6.131992 5.126796 3.246050 1.022086 2.456772 2.069330 3.920589 2.086175 2.520845 3.373022 4.729661 4.491925 3.919160 4.766969 4.437849 4.357974 0.000000 2.838160 7.636240 7.330976 3.255204 2.529103 1.022196 3.942227 2.130701 2.120976 4.706232 4.912865 2.797826 6.240738 6.088652 6.791433 2.536911 2.986311 2.210794 0.000000 7.017567 5.709602 2.892886 4.917874 2.650223 4.738087 2.197775 6.195964 4.057608 1.094934 3.462518 6.957617 3.887810 2.168820 3.451437 6.713296 6.520123 2.300399 4.473432 0.000000 7.150337 2.923116 5.727761 2.162179 2.748724 4.146134 2.181473 4.959723 2.760241 3.451636 1.090447 5.944805 2.187703 3.905226 3.471516 5.688042 4.470705 3.751712 4.833047 4.365581 0.000000 2.435251 8.393108 9.364819 3.777783 4.514131 2.759500 5.673871 2.199788 3.504110 6.718932 6.117913 1.099233 7.440773 7.931465 8.295282 3.104190 2.551686 4.676981 3.098846 6.757070 5.639167 0.000000 2.434392 9.558668 10.746348 4.617465 5.652045 3.450455 6.911509 2.193777 4.459420 8.019921 7.316570 1.099836 8.694787 9.280034 9.627811 2.503527 2.544883 5.785220 3.808670 8.030519 6.718750 1.817521 0.000000 10.456863 2.921456 2.936813 6.353202 5.365975 7.636435 3.950921 8.846569 6.362584 3.460600 3.471132 9.740588 2.192061 2.190341 1.091509 9.511243 8.632002 5.838274 7.881230 4.352950 4.373540 9.332080 10.683461 0.000000 0.6491417 0.1486977 0.1231862 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 35319 LenC2= 5953 LenP2D= 18814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.24D-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= 174 174 174 174 175 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1912.03032511332 -1911.96737557117 0.062949542141 -1912.23261758639 -0.265242015213 -1912.18502434027 0.047593246115 -1912.31555641056 -0.130532070290 -1912.33690977907 -0.021353368510 -1912.33759829565 -0.000688516574 -1912.33777002146 -0.000171725814 -1912.33778286402 -0.000012842565 -1912.33778747491 -0.000004610888 -1912.33778687615 0.000000598768 -1912.33778773809 -0.000000861943 -1912.33778785217 -0.000000114080 -1912.33778791235 -0.000000060177 -1912.33778791350 -0.000000001152 -1912.33778791382 -0.000000000324 -1912.33778791387 -0.000000000052 -1912.33778791 17 1.906635911477e+03 -6.961558222009e+03 1.922186876978e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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. -1.21931797e+00 -8.35515878e-01 3.43554006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.011227405 -0.033742441 -0.016158035 0.011883033 0.042855148 -0.006123128 0.031130675 -0.032607251 -0.001288369 0.002207559 0.065288982 -0.005374182 -0.003841115 0.007036435 0.001813132 0.002613377 0.010904444 -0.007394056 -0.013411872 -0.009744180 0.000951005 0.002299537 0.003760293 0.017308528 -0.004442882 -0.071339002 0.010061644 -0.005148920 0.002484903 0.000556078 -0.010816569 0.011636729 0.000497739 0.005767022 0.034905096 0.004269434 -0.004674848 -0.027421169 0.003607658 -0.016440751 0.016403840 0.001020171 0.005306019 0.002737911 -0.001102291 0.002619860 0.003173809 -0.005952702 0.000867994 -0.010284635 -0.004972959 -0.001504814 0.002007028 0.000008632 0.001777647 -0.003256094 0.001396744 -0.001558845 -0.004269450 0.000499150 0.004011085 -0.006007313 -0.000117985 -0.001493082 -0.002307163 0.004951083 0.002108444 -0.002383493 0.001880586 0.001968851 0.000167574 -0.000337879 0.071339002 0.016318178 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1912.35616130554 -1912.35617309477 -0.000011789238 -1912.35617308990 0.000000004876 -1912.35617315575 -0.000000065852 -1912.35617316568 -0.000000009931 -1912.35617316821 -0.000000002525 -1912.35617316836 -0.000000000158 -1912.35617316836 0.000000000001 -1912.35617316840 -0.000000000040 -1912.35617317 9 1.905944686428e+03 -6.897780048996e+03 1.890646962067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 939524096 MDV= 767739947 LenX= 767739947 LenY= 767702642 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 0.74383 1.22404 0.97388 1.01265 1.07965 0.93160 1.80109 1.78360 1.80273 0.22798 0.22923 0.22790 0.89610 0.67503 0.91658 0.96078 0.59937 0.99366 0.74384 1.22401 0.97469 1.01018 1.08968 0.92982 1.80094 1.78404 1.80247 0.22735 0.22874 0.22785 0.90141 0.68538 0.91415 0.91977 0.60728 0.97894 0.74384 1.22402 0.97465 1.01029 1.08904 0.93044 1.79467 1.79040 1.80240 0.22787 0.22822 0.22785 0.82114 0.76658 0.91340 0.80635 0.72699 0.97710 1.13250 0.85922 0.97054 0.85940 1.29487 1.01321 1.08018 0.45063 0.22168 0.41191 1.15908 0.83121 0.81768 0.74478 0.96147 0.97515 1.19716 0.15353 0.16878 0.48918 1.15910 0.83126 0.81770 0.70763 0.94309 0.97258 1.20949 0.11088 0.15792 0.49823 1.17441 0.81412 0.76883 0.29004 0.81603 0.94805 0.80183 -0.08926 -0.25569 0.19466 1.17428 0.81431 0.73230 0.60927 0.80961 0.92940 0.91050 0.03290 0.19949 0.11444 1.17448 0.81444 0.79280 0.11544 0.84949 0.86052 0.78382 0.10023 0.05046 0.15378 1.17428 0.81411 0.74260 0.54642 0.89596 0.92632 0.82596 0.09977 0.18571 0.25262 1.17430 0.81405 0.74793 0.55160 0.91954 0.92996 0.79417 -0.01089 0.16403 0.21853 1.17449 0.81410 0.73843 0.75991 0.93959 0.69248 0.94364 0.21280 0.09639 0.18022 1.17451 0.81392 0.74953 0.66817 0.93614 0.77431 0.82014 -0.07422 -0.05702 0.25151 1.17450 0.81398 0.75244 0.62526 0.87362 0.83388 0.82574 -0.06705 -0.05409 0.24383 1.17432 0.81409 0.74857 0.52688 0.94887 0.87848 0.80882 0.17941 -0.02262 0.22265 0.51085 0.24060 0.50025 0.22753 0.49789 0.20019 0.49172 0.20788 0.51094 0.23802 0.49846 0.16412 0.50855 0.21033 0.50900 0.21917 0.50669 0.20966 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 Cl Cl Cl O N N C C C C C C C C C H H H H H H H H H -0.079688 -0.050556 -0.055237 -0.294152 -0.498012 -0.407885 0.536995 -0.326516 0.304527 -0.463755 -0.303226 -0.552053 -0.056989 -0.022126 -0.279473 0.248550 0.272229 0.301917 0.300399 0.251040 0.337415 0.281115 0.271824 0.283655 0.00000 -1.36144520e+00 -8.44379146e-01 1.66785594e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4604 -2.1462 0.4239 4.0940 -109.3433 -113.0608 -110.8040 -5.1303 -2.7321 -3.2258 1.7261 -1.9914 0.2654 -5.1303 -2.7321 -3.2258 -40.1823 7.8412 3.7311 -21.4607 79.7145 16.1393 -15.7550 11.9105 3.9540 8.2866 -8097.5787 -1782.4907 -226.1600 -537.5628 -121.6888 -213.0882 -80.0473 -19.4513 -76.4622 -1751.4953 -1393.0679 -348.0316 -69.9361 -12.0788 -82.3617 0 -1912.3561732 2.561E-9 1.854E-5 1.2832834,-1.4805857,0.1973022,-3.8142611,-2.0312277,-2.3983149 C01 [X(C9H9Cl3N2O1)] -1.3614452 -0.8443791 0.1667856 @ 0.000003540 -0.000023776 0.000006433 -0.000003799 -0.000005817 -0.000007741 -0.000002759 0.000008407 0.000008223 -0.000009983 -0.000048325 -0.000002300 0.000015119 -0.000018590 0.000007920 -0.000030374 -0.000013466 -0.000004992 -0.000011772 -0.000006023 0.000005865 0.000005587 0.000017984 -0.000007204 0.000003870 0.000073146 -0.000011626 -0.000021773 0.000032837 0.000005241 -0.000013756 -0.000016709 0.000006220 -0.000001120 0.000004680 0.000004100 0.000024461 0.000059164 -0.000006666 0.000054053 -0.000035908 -0.000003303 -0.000031325 -0.000010379 0.000003655 -0.000004171 -0.000001492 -0.000014478 -0.000009034 -0.000006754 0.000001828 0.000001755 0.000005878 -0.000006392 0.000018722 -0.000008743 0.000023356 0.000000200 -0.000008770 0.000005865 0.000004101 -0.000000066 -0.000014073 -0.000000145 -0.000006569 0.000004721 0.000000316 0.000001293 -0.000001467 0.000008288 0.000007999 -0.000003181 258.4680999999999 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000297745 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H9Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.4680999999999 0 1 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31476.inp" -scrdir="/scratch/" chk=000297745-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 000297745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000092 0.000032 0.008508 0.003012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.186140e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1188.8322358172 192 432 192 68 68 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 24 24 24 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 0 258.4680999999999 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.004468 0.000000 9.858955 5.554206 0.000000 5.252595 5.054931 7.086412 0.000000 5.200620 5.269864 5.194578 2.366129 0.000000 3.203250 7.036940 7.477865 2.336290 2.341218 0.000000 6.571365 4.096751 4.108077 2.985268 1.416692 3.708150 0.000000 2.815793 7.877458 8.900685 2.838042 3.716838 1.463960 5.003219 0.000000 4.496722 5.642288 6.550154 1.267567 1.409199 1.394805 2.534968 2.488212 0.000000 7.329014 4.614841 2.779134 4.387806 2.421739 4.735324 1.423576 6.136856 3.772006 0.000000 7.410090 2.775842 4.637331 2.882327 2.494675 4.421475 1.421894 5.476195 3.050973 2.464162 0.000000 1.904180 8.810238 9.685723 3.897646 4.643219 2.491967 5.926847 1.528373 3.544484 6.980216 6.439544 0.000000 8.757354 1.821811 4.078210 4.239884 3.746289 5.808024 2.422660 6.880072 4.449235 2.793031 1.404294 7.818064 0.000000 8.693969 4.070507 1.822591 5.352794 3.707182 6.047752 2.435607 7.404877 4.962310 1.402991 2.814784 8.259328 2.390996 0.000000 9.377893 2.776834 2.786594 5.344879 4.274561 6.548748 2.859419 7.774659 5.287654 2.469412 2.483083 8.675280 1.409214 1.407869 0.000000 3.001235 8.587251 9.459290 3.605058 4.349815 2.121666 5.658890 1.106326 3.222882 6.728989 6.182950 2.168973 7.577382 8.019186 8.438401 0.000000 3.803103 7.321683 9.051146 2.317419 3.896500 2.072568 4.993330 1.106601 2.503773 6.274501 5.173008 2.157997 6.549604 7.428665 7.596734 1.791320 0.000000 4.897469 6.131991 5.126796 3.246050 1.022086 2.456772 2.069330 3.920589 2.086175 2.520845 3.373022 4.729660 4.491925 3.919160 4.766969 4.437850 4.357974 0.000000 2.838161 7.636239 7.330976 3.255205 2.529103 1.022195 3.942227 2.130702 2.120976 4.706232 4.912865 2.797826 6.240738 6.088652 6.791433 2.536911 2.986311 2.210794 0.000000 7.017567 5.709601 2.892886 4.917874 2.650222 4.738087 2.197776 6.195964 4.057608 1.094933 3.462518 6.957616 3.887810 2.168820 3.451437 6.713296 6.520123 2.300399 4.473432 0.000000 7.150337 2.923116 5.727761 2.162179 2.748724 4.146134 2.181472 4.959722 2.760241 3.451636 1.090446 5.944805 2.187704 3.905226 3.471516 5.688042 4.470705 3.751711 4.833046 4.365581 0.000000 2.435251 8.393108 9.364819 3.777783 4.514132 2.759500 5.673871 2.199788 3.504110 6.718932 6.117913 1.099233 7.440774 7.931466 8.295283 3.104190 2.551686 4.676981 3.098846 6.757071 5.639167 0.000000 2.434392 9.558668 10.746348 4.617465 5.652045 3.450456 6.911509 2.193777 4.459420 8.019921 7.316570 1.099836 8.694787 9.280034 9.627811 2.503527 2.544884 5.785220 3.808671 8.030519 6.718750 1.817521 0.000000 10.456864 2.921455 2.936814 6.353203 5.365975 7.636435 3.950921 8.846569 6.362584 3.460600 3.471132 9.740587 2.192060 2.190340 1.091509 9.511243 8.632002 5.838274 7.881230 4.352949 4.373540 9.332081 10.683461 0.000000 C9H9Cl3N2O 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 0 258.4680999999999 AuxInfo=1/0/N:12,8,15,10,11,14,13,7,9,1,3,2,6,5,4/E:(4,5)(6,7)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:24ClClClO1NNC3CC3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;s5;s6;s4s5s6;s7;s7;s1s8;s2s11;s3s10;s13s14;s8;s8;s5;s6;s10;s11;s12;s12;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6491418 0.1486977 0.1231862 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= 7260 NPrTT= 35319 LenC2= 5953 LenP2D= 18814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 6.24D-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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1912.05904577874 -1911.92583332932 0.133212449417 -1912.23481832534 -0.308984996022 -1912.23116311570 0.003655209644 -1912.31000557256 -0.078842456862 -1912.35459299211 -0.044587419548 -1912.35573026387 -0.001137271765 -1912.35597657069 -0.000246306815 -1912.35600298832 -0.000026417631 -1912.35600681680 -0.000003828485 -1912.35616988814 -0.000163071338 -1912.35617008740 -0.000000199260 -1912.35616986420 0.000000223202 -1912.35617029783 -0.000000433628 -1912.35617031066 -0.000000012827 -1912.35617031222 -0.000000001563 -1912.35617031231 -0.000000000095 -1912.35617031229 0.000000000020 -1912.35617031 18 1.905944511208e+03 -6.897779609716e+03 1.890646692378e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378894. IVT= 131806 IEndB= 131806 NGot= 939524096 MDV= 767739635 LenX= 767739635 LenY= 767702330 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254500. 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.12D-14 1.33D-09 XBig12= 3.61D+02 1.30D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 8.47D+01 2.59D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 6.22D-01 1.43D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 9.18D-04 3.78D-03. 62 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 2.08D-07 4.95D-05. 11 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 2.35D-11 6.40D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 2.81D-15 6.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 363 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.795 -0.003 169.558 -9.583 -3.439 66.055 330.581 10.982 346.069 -23.892 -11.442 96.858 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1067S 2018-04-21T11:37:31.000+02:00 -100.71338 -100.70697 -100.70503 -18.75153 -14.06384 -14.04737 -10.05283 -9.98515 -9.98395 -9.98019 -9.97660 -9.96443 -9.93425 -9.93096 -9.92167 -9.19239 -9.18597 -9.18370 -7.01827 -7.01187 -7.00917 -7.00434 -7.00402 -6.99800 -6.99753 -6.99620 -6.99562 -0.98318 -0.89052 -0.86782 -0.82736 -0.79558 -0.78461 -0.75560 -0.70675 -0.68308 -0.68053 -0.61759 -0.57577 -0.57285 -0.55712 -0.52719 -0.49688 -0.47346 -0.45663 -0.44077 -0.42983 -0.41734 -0.40926 -0.40196 -0.39932 -0.38346 -0.37416 -0.36783 -0.36005 -0.34635 -0.34164 -0.31803 -0.31409 -0.28092 -0.27635 -0.27121 -0.27080 -0.26154 -0.23935 -0.23508 -0.22861 -0.21287 -0.06137 -0.05822 -0.04867 -0.04143 -0.00486 -0.00202 0.01890 0.06940 0.08117 0.08571 0.08733 0.09911 0.11196 0.13332 0.14028 0.15226 0.15616 0.16667 0.16880 0.17728 0.18631 0.21791 0.22375 0.23838 0.25224 0.26150 0.26643 0.27287 0.28024 0.29641 0.29838 0.30820 0.31528 0.31822 0.32008 0.34259 0.35036 0.35547 0.36726 0.38002 0.38325 0.39095 0.39676 0.39964 0.40720 0.43343 0.45745 0.46421 0.48634 0.49815 0.50262 0.51483 0.53515 0.54586 0.58843 0.59191 0.60397 0.60993 0.61475 0.63413 0.64632 0.66962 0.67681 0.69060 0.69666 0.71250 0.71888 0.73334 0.76795 0.77993 0.79627 0.80940 0.82382 0.84699 0.86586 0.87155 0.89624 0.91181 0.95204 0.96394 0.98911 1.00424 1.01118 1.03205 1.08085 1.09141 1.10681 1.11588 1.12734 1.18485 1.20918 1.26029 1.32447 1.36788 1.39146 1.45064 1.68616 5.86183 5.87451 5.88497 5.89178 5.89631 5.89967 5.90878 5.90913 5.91382 8.62487 8.76087 8.85371 22.24194 22.37114 22.46272 22.50199 22.53326 22.57795 22.63796 22.66852 22.75628 31.44581 31.49108 41.53217 217.49557 217.65465 217.76511 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 Cl Cl Cl O N N C C C C C C C C C H H H H H H H H H -0.079655 -0.050590 -0.055217 -0.294120 -0.497940 -0.407916 0.536824 -0.326399 0.304493 -0.463689 -0.303120 -0.552136 -0.056981 -0.022153 -0.279439 0.248539 0.272190 0.301907 0.300393 0.250998 0.337406 0.281122 0.271825 0.283656 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 Cl O N N C C C C C C C C C -0.079655 -0.050590 -0.055217 -0.294120 -0.196033 -0.107523 0.536824 0.194331 0.304493 -0.212691 0.034286 0.000811 -0.056981 -0.022153 0.004218 0.00000 -1.42044189e+00 -7.19535519e-01 2.43298118e-01 2.13794505e+02 -2.96036325e-03 1.69557611e+02 -9.58255824e+00 -3.43874867e+00 6.60550428e+01 0.0026 0.0028 0.0030 3.0572 4.4173 6.8180 16.0064 38.1183 58.4245 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 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 15.7791 37.9631 58.4184 62.3339 92.9365 110.8461 150.8011 165.8685 200.7939 203.0429 233.5363 255.4498 282.1562 355.6084 381.8637 409.8884 412.1368 430.3604 479.5232 515.5390 564.4224 587.6171 609.1454 624.6796 672.1295 705.6248 714.8815 760.2466 840.2226 850.5824 851.3281 896.1505 919.0316 972.2190 977.0698 990.0696 1044.3970 1093.6464 1106.2791 1129.3569 1169.1626 1211.7827 1235.9005 1254.1973 1269.9549 1298.1291 1363.9357 1373.5381 1407.7708 1440.2408 1449.2822 1452.9726 1488.3446 1508.6656 1577.8698 1609.2913 1646.7425 2997.5554 3055.9359 3068.2472 3150.6266 3156.2508 3193.6073 3201.0540 3528.6705 3540.7127 10.0930 8.5498 6.3871 7.9179 8.2698 3.9530 6.9158 14.9279 9.8381 4.8549 3.3118 3.3317 10.6071 3.1850 7.4344 1.8942 4.2338 5.3011 2.4423 4.9218 3.1998 4.3974 1.4489 4.9520 2.3019 10.1383 4.7614 7.9454 1.4137 1.8745 1.7993 6.1000 1.3685 2.9301 4.0897 2.4986 2.0515 1.4795 1.7822 3.0233 1.4215 1.5074 1.3761 1.2539 2.5755 1.1809 2.3147 1.7931 4.0413 1.1043 1.1022 3.4605 1.8017 2.5523 5.1743 6.8610 4.4083 1.0600 1.0935 1.0651 1.0927 1.1121 1.0939 1.0935 1.0767 1.0769 0.0015 0.0073 0.0128 0.0181 0.0421 0.0286 0.0927 0.2420 0.2337 0.1179 0.1064 0.1281 0.4975 0.2373 0.6387 0.1875 0.4237 0.5785 0.3309 0.7707 0.6006 0.8946 0.3168 1.1385 0.6127 2.9741 1.4337 2.7057 0.5880 0.7990 0.7683 2.8863 0.6810 1.6318 2.3003 1.4430 1.3184 1.0426 1.2851 2.2719 1.1448 1.3042 1.2384 1.1621 2.4473 1.1725 2.5371 1.9931 4.7189 1.3496 1.3640 4.3043 2.3514 3.4227 7.5901 10.4691 7.0432 5.6115 6.0170 5.9075 6.3906 6.5275 6.5737 6.6018 7.8993 7.9541 0.8188 0.5257 1.6426 9.9116 8.1703 6.3941 0.8193 1.9680 1.3258 0.0298 1.1499 2.7764 2.1610 37.6277 0.1739 13.9475 7.9080 2.0007 8.3545 2.9973 23.6875 26.1577 167.6024 15.7796 30.3751 12.5801 32.0947 63.6759 23.1127 14.7509 40.3235 57.6809 32.3621 19.2525 6.9822 10.4718 17.0826 2.7881 24.0339 5.4033 28.5738 129.2831 262.6492 41.3006 0.5338 49.8959 83.0603 43.6906 37.5622 7.5790 36.2838 146.5380 206.7450 671.7112 245.8014 205.2443 163.4246 50.3612 6.0387 20.3486 3.9411 14.8578 3.3956 23.8415 4.9792 49.8394 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.12 -0.09 0.29 0.09 0.01 0.21 -0.01 -0.01 -0.02 0.03 0.04 -0.21 0.00 0.03 -0.19 0.01 0.06 -0.21 0.01 0.02 -0.11 0.02 0.08 -0.20 0.01 0.05 -0.20 0.00 0.01 -0.11 0.04 0.02 -0.01 -0.12 -0.10 -0.06 0.05 0.01 0.08 0.01 0.00 -0.02 0.04 0.00 0.08 0.12 0.23 -0.12 0.02 0.07 -0.40 -0.02 0.03 -0.25 0.00 0.07 -0.11 -0.02 0.01 -0.18 0.05 0.03 -0.02 -0.23 -0.25 -0.13 -0.11 -0.09 -0.05 0.05 -0.01 0.15 -0.22 0.17 -0.01 -0.06 0.03 -0.02 0.16 0.05 0.14 0.02 -0.11 0.07 0.03 -0.12 -0.20 0.02 -0.14 -0.12 0.03 -0.07 -0.13 0.05 -0.11 0.11 0.02 -0.13 -0.07 0.08 -0.04 -0.06 -0.01 -0.05 -0.11 -0.06 0.11 0.16 0.00 0.00 -0.03 0.08 0.01 0.02 0.05 0.03 0.04 0.13 -0.23 0.13 0.08 -0.11 0.23 0.04 -0.13 -0.29 0.01 -0.13 -0.22 0.11 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