Gaussian 09 GINC-KIMIK2035 CBGUSER 000239637 EM64L-G09RevD.01 4-Feb-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 193.58809999999994 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2090.inp" -scrdir="/scratch/" chk=000239637.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 000239637 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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 (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 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 10 5 23 24 4 5 6 7 8 9 10 15 12 16 13 17 11 18 11 19 14 20 14 21 22 1.7257 1.412 1.0095 1.0122 1.4784 1.4213 1.3992 1.404 1.4039 1.4143 1.3953 1.092 1.397 1.0903 1.3972 1.0889 1.3917 1.0878 1.3977 1.0906 1.3988 1.089 1.3987 1.0889 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 23 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 4 4 13 5 5 11 1 1 6 9 9 10 7 7 14 8 8 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 5 6 6 7 8 8 3 9 9 10 15 15 12 16 16 13 17 17 11 18 18 6 11 11 10 19 19 14 20 20 14 21 21 13 22 22 116.4549 116.607 112.4319 121.5351 119.1273 119.3376 120.2512 119.9174 119.8294 120.8774 119.1725 119.8383 119.5835 119.9957 120.4206 119.9284 119.7148 120.356 119.9201 119.8733 120.2065 120.3059 119.9914 119.6965 119.067 119.074 121.859 119.0726 120.5157 120.4117 120.1974 119.8238 119.9786 120.2003 119.8375 119.9621 119.9242 120.0376 120.038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 6 6 7 7 20 20 8 8 21 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 3 9 3 9 7 8 7 8 2 9 2 9 10 15 10 15 12 16 12 16 13 17 13 17 11 18 11 18 1 11 1 11 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 13 22 13 22 12 22 12 22 -158.1789 25.673 -21.6307 162.2212 -66.9861 113.5281 112.9335 -66.5523 4.3465 -179.5309 -175.573 0.5496 179.8578 -0.3087 -0.2208 179.6127 -179.5293 0.1436 -0.0431 179.6298 179.6227 -0.2719 0.1347 -179.7599 175.5068 -3.5814 -0.682 -179.7702 -179.8938 0.0174 0.2734 -179.8154 -0.0856 179.7144 -179.7564 0.0436 -0.098 -179.9529 179.7962 -0.0587 0.4752 -179.5813 179.5661 -0.4904 179.7678 -0.1758 -0.1435 179.9129 0.1227 179.9341 -179.677 0.1344 -0.0305 -179.8419 179.8241 0.0127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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= 5886 NPrTT= 29726 LenC2= 5411 LenP2D= 18486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.39D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00649 0.00925 0.01571 0.01682 0.01794 0.01933 0.02008 0.02047 0.02078 0.02086 0.02098 0.02105 0.02110 0.02118 0.02121 0.02125 0.02140 0.02155 0.02165 0.02197 0.02932 0.15851 0.15956 0.15993 0.15998 0.15999 0.16000 0.16000 0.16010 0.16077 0.16464 0.19883 0.22003 0.22026 0.22838 0.23583 0.24811 0.24988 0.24998 0.25050 0.27455 0.33496 0.34641 0.34764 0.34871 0.34916 0.34933 0.34987 0.35022 0.35062 0.36143 0.40909 0.41480 0.41609 0.42573 0.44243 0.44786 0.45111 0.45311 0.45665 0.45869 0.45972 0.46271 0.46920 0.47910 0.52916 RFO step: Lambda=-1.16989140D-06. 1 2 3 0.00202079 0.00000177 0.00000000 0.00003050 0.00003048 0.00003048 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 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 3.45841 2.63891 1.91972 1.92118 2.82414 2.71715 2.68158 2.69170 2.68856 2.69358 2.65276 2.06785 2.66888 2.07147 2.66778 2.07124 2.66046 2.07230 2.66014 2.06686 2.67237 2.07110 2.67251 2.07080 2.07017 2.09553 2.10554 2.06721 2.13386 2.07732 2.07193 2.12183 2.09986 2.06084 2.12007 2.08468 2.07819 2.10714 2.08076 2.09477 2.11012 2.08511 2.08692 2.11218 2.07933 2.09149 2.12071 2.08178 2.08062 2.08214 2.08380 2.11721 2.07083 2.10456 2.10778 2.10053 2.08756 2.09500 2.09961 2.08888 2.09468 2.08305 2.10000 2.10012 -3.04995 0.06759 -0.09587 3.02167 -0.87601 2.30540 2.27950 -0.82227 -0.03899 3.12657 3.08872 -0.02890 -3.13320 -0.02602 0.02181 3.12899 -3.10994 -0.01750 -0.00731 3.08513 3.10977 -0.05245 0.00663 3.12759 -3.10253 0.02664 0.01559 -3.13842 3.13169 -0.00058 0.02479 -3.10748 0.00108 3.12815 -3.09130 0.03576 0.00028 3.13683 -3.12054 0.01601 0.00554 -3.14086 -3.12364 0.01315 3.13765 0.00087 -0.01327 3.13313 0.00597 -3.14128 -3.12104 0.01490 -0.00664 3.14060 3.14001 0.00407 0.00009 -0.00014 -0.00003 0.00005 0.00017 -0.00001 -0.00015 0.00000 -0.00003 0.00006 0.00016 0.00004 0.00007 0.00004 0.00011 0.00004 0.00003 0.00002 0.00009 0.00006 0.00009 0.00002 0.00007 0.00002 0.00004 0.00004 -0.00012 0.00008 -0.00035 0.00017 0.00018 -0.00022 0.00010 0.00011 -0.00018 0.00028 -0.00010 -0.00002 -0.00004 0.00006 -0.00003 -0.00005 0.00008 -0.00006 -0.00003 0.00009 -0.00004 0.00004 -0.00001 0.00009 0.00005 -0.00014 0.00012 -0.00004 -0.00008 -0.00005 0.00002 0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00003 0.00007 0.00004 0.00001 0.00003 0.00000 0.00005 0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00005 0.00000 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00047 0.00013 0.00009 0.00009 0.00007 -0.00022 -0.00005 -0.00009 -0.00001 -0.00002 0.00014 0.00004 0.00008 0.00001 0.00012 0.00003 0.00004 0.00002 0.00017 0.00003 0.00008 0.00002 0.00006 0.00002 0.00003 -0.00022 -0.00042 -0.00030 -0.00037 0.00024 0.00013 -0.00023 0.00008 0.00015 -0.00031 0.00026 0.00006 0.00000 -0.00002 0.00003 -0.00006 -0.00009 0.00019 -0.00008 -0.00002 0.00011 -0.00015 0.00005 0.00010 0.00012 0.00011 -0.00023 0.00019 -0.00006 -0.00013 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00128 0.00241 -0.00093 0.00020 -0.00061 -0.00058 -0.00047 -0.00044 0.00181 0.00068 0.00167 0.00054 -0.00054 0.00006 -0.00039 0.00020 -0.00011 0.00104 -0.00014 0.00101 -0.00001 0.00050 0.00003 0.00053 -0.00146 -0.00104 -0.00036 0.00007 0.00026 0.00005 -0.00034 -0.00055 0.00013 0.00038 -0.00103 -0.00077 0.00009 0.00021 -0.00041 -0.00030 0.00002 0.00011 -0.00041 -0.00032 -0.00007 -0.00016 0.00014 0.00005 0.00000 -0.00014 -0.00026 -0.00040 -0.00011 0.00003 -0.00022 -0.00009 -0.00017 -0.00034 -0.00016 -0.00003 0.00044 0.00027 -0.00027 0.00009 -0.00008 0.00014 0.00018 0.00007 0.00006 0.00009 0.00007 0.00005 -0.00007 0.00000 0.00006 0.00014 0.00005 0.00003 0.00005 0.00002 0.00005 0.00043 -0.00028 0.00065 -0.00057 0.00015 0.00043 -0.00037 0.00019 0.00022 -0.00003 0.00048 -0.00046 0.00008 -0.00024 0.00015 -0.00004 -0.00014 0.00014 -0.00016 -0.00016 0.00032 -0.00002 0.00014 -0.00012 0.00035 0.00014 -0.00050 0.00049 -0.00010 -0.00039 -0.00018 0.00008 0.00009 -0.00002 -0.00002 0.00004 0.00019 -0.00010 -0.00009 -0.00256 -0.00302 0.00243 0.00196 -0.00070 -0.00185 -0.00120 -0.00235 -0.00061 -0.00016 -0.00011 0.00034 0.00047 0.00007 -0.00001 -0.00040 0.00000 -0.00074 0.00113 0.00039 0.00042 0.00014 -0.00069 -0.00096 0.00029 -0.00016 -0.00016 -0.00060 -0.00100 -0.00052 -0.00059 -0.00011 -0.00059 -0.00119 0.00016 -0.00044 -0.00030 -0.00045 -0.00001 -0.00016 -0.00036 -0.00007 0.00008 0.00038 0.00117 0.00088 0.00070 0.00040 -0.00041 0.00025 0.00019 0.00084 0.00085 0.00019 0.00100 0.00034 -0.00064 -0.00021 -0.00007 0.00005 0.00051 0.00005 -0.00032 0.00000 -0.00010 0.00012 0.00033 0.00011 0.00014 0.00010 0.00018 0.00008 -0.00002 0.00001 0.00022 0.00017 0.00013 0.00005 0.00011 0.00004 0.00008 0.00040 -0.00051 0.00054 -0.00094 0.00039 0.00055 -0.00060 0.00027 0.00037 -0.00034 0.00075 -0.00040 0.00008 -0.00026 0.00019 -0.00009 -0.00022 0.00033 -0.00024 -0.00018 0.00043 -0.00017 0.00018 -0.00002 0.00047 0.00025 -0.00073 0.00068 -0.00016 -0.00052 -0.00021 0.00010 0.00011 -0.00005 0.00001 0.00005 0.00023 -0.00012 -0.00011 -0.00126 -0.00059 0.00148 0.00215 -0.00131 -0.00244 -0.00166 -0.00279 0.00121 0.00052 0.00156 0.00088 -0.00007 0.00013 -0.00040 -0.00020 -0.00012 0.00030 0.00099 0.00140 0.00041 0.00064 -0.00066 -0.00043 -0.00117 -0.00119 -0.00052 -0.00054 -0.00074 -0.00047 -0.00093 -0.00066 -0.00046 -0.00080 -0.00087 -0.00121 -0.00020 -0.00024 -0.00042 -0.00046 -0.00034 0.00004 -0.00032 0.00006 0.00111 0.00072 0.00084 0.00045 -0.00041 0.00011 -0.00007 0.00045 0.00074 0.00022 0.00078 0.00025 3.45777 2.63870 1.91966 1.92123 2.82465 2.71720 2.68126 2.69170 2.68847 2.69369 2.65309 2.06797 2.66901 2.07157 2.66797 2.07132 2.66043 2.07232 2.66036 2.06703 2.67250 2.07114 2.67262 2.07084 2.07025 2.09593 2.10503 2.06775 2.13292 2.07771 2.07248 2.12123 2.10013 2.06121 2.11973 2.08543 2.07779 2.10722 2.08050 2.09495 2.11002 2.08489 2.08725 2.11194 2.07915 2.09192 2.12055 2.08197 2.08060 2.08261 2.08405 2.11648 2.07151 2.10440 2.10726 2.10033 2.08765 2.09511 2.09956 2.08889 2.09473 2.08328 2.09989 2.10001 -3.05122 0.06699 -0.09439 3.02382 -0.87732 2.30297 2.27784 -0.82506 -0.03778 3.12709 3.09028 -0.02803 -3.13327 -0.02589 0.02141 3.12879 -3.11005 -0.01720 -0.00632 3.08654 3.11018 -0.05182 0.00598 3.12716 -3.10370 0.02545 0.01508 -3.13896 3.13096 -0.00105 0.02386 -3.10815 0.00062 3.12735 -3.09217 0.03456 0.00008 3.13659 -3.12096 0.01556 0.00520 -3.14081 -3.12396 0.01322 3.13876 0.00159 -0.01243 3.13358 0.00555 -3.14117 -3.12111 0.01535 -0.00590 3.14083 3.14079 0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000075 0.008489 0.002020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.208306e-06 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 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 10 5 23 24 4 5 6 7 8 9 10 15 12 16 13 17 11 18 11 19 14 20 14 21 22 1.8301 1.3965 1.0159 1.0166 1.4945 1.4379 1.419 1.4244 1.4227 1.4254 1.4038 1.0943 1.4123 1.0962 1.4117 1.0961 1.4079 1.0966 1.4077 1.0937 1.4142 1.096 1.4142 1.0958 1.0955 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 23 4 4 5 3 3 7 2 2 3 3 3 10 4 4 12 4 4 13 5 5 11 1 1 6 9 9 10 7 7 14 8 8 14 12 12 13 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 24 5 6 6 7 8 8 3 9 9 10 15 15 12 16 16 13 17 17 11 18 18 6 11 11 10 19 19 14 20 20 14 21 21 13 22 22 120.0652 120.6385 118.4423 122.261 119.0216 118.7127 121.5719 120.313 118.0772 121.471 119.4435 119.0714 120.7304 119.2189 120.0213 120.9008 119.4682 119.5715 121.019 119.1369 119.8336 121.5079 119.2774 119.2108 119.298 119.3929 121.3069 118.65 120.5825 120.7669 120.3517 119.6081 120.0349 120.299 119.6841 120.0163 119.3501 120.3213 120.3278 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 D51 D52 D53 D54 D55 23 23 24 24 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 2 2 3 3 3 3 15 15 4 4 16 16 4 4 17 17 5 5 18 18 1 1 6 6 7 7 20 20 8 8 21 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 3 9 3 9 7 8 7 8 2 9 2 9 10 15 10 15 12 16 12 16 13 17 13 17 11 18 11 18 1 11 1 11 14 20 14 20 14 21 14 21 10 19 10 19 9 19 9 19 13 22 13 22 12 22 12 -174.7495 3.8725 -5.4929 173.1291 -50.1917 132.0899 130.6059 -47.1125 -2.2339 179.1391 176.9709 -1.6561 -179.5193 -1.4911 1.2497 179.2779 -178.1863 -1.0026 -0.4187 176.765 178.1768 -3.0054 0.38 179.1977 -177.7618 1.5262 0.8935 -179.8185 179.4327 -0.0333 1.4203 -178.0457 0.0621 179.2298 -177.1187 2.0489 0.016 179.727 -178.7936 0.9175 0.3172 -179.9578 -178.9713 0.7537 179.7741 0.0497 -0.7604 179.5152 0.3418 -179.9821 -178.8223 0.8538 -0.3806 179.9434 179.9094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.58809999999994 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919819 0.000000 3.997360 2.464523 0.000000 5.171800 2.921122 1.478438 0.000000 4.510232 1.412029 1.421310 2.530606 0.000000 2.695276 3.731157 1.399197 2.481400 2.434464 0.000000 6.125951 3.191796 2.499719 1.404031 3.220187 3.512678 0.000000 5.672683 3.911456 2.495401 1.403880 3.558524 3.157332 2.429629 0.000000 3.988220 2.437432 2.453737 3.818997 1.414332 2.810593 4.540087 4.770793 0.000000 1.725681 4.194456 2.415024 3.762653 2.784551 1.395314 4.725485 4.461544 2.404297 0.000000 2.697343 3.712760 2.823985 4.302255 2.433836 2.441149 5.160288 5.142118 1.391674 1.397691 0.000000 7.321804 4.306476 3.779916 2.424865 4.529375 4.717094 1.396970 2.799330 5.891223 6.011665 6.523403 0.000000 6.949126 4.861439 3.777204 2.424836 4.774766 4.460287 2.799197 1.397205 6.070053 5.807713 6.509284 2.421779 0.000000 7.682937 5.027524 4.279458 2.801044 5.171476 5.104145 2.423609 2.423767 6.545427 6.470571 7.102986 1.398796 1.398703 0.000000 2.843663 4.621373 2.162837 2.687091 3.427906 1.091978 3.672018 3.057928 3.902493 2.163862 3.427262 4.669828 4.206734 4.892762 0.000000 6.123372 3.031977 2.709480 2.162761 3.122763 3.686829 1.090267 3.416209 4.301171 4.698371 4.968725 2.163247 3.889448 3.413515 4.004217 0.000000 5.295430 4.274859 2.704734 2.163213 3.719850 3.066873 3.416058 1.088923 4.726214 4.219004 4.938372 3.888247 2.160756 3.411375 2.952390 4.314549 0.000000 4.846670 2.663167 3.440161 4.699827 2.172997 3.898416 5.295118 5.654380 1.087846 3.391867 2.149460 6.614500 6.904169 7.320120 4.990303 4.960702 5.622880 0.000000 2.845547 4.594568 3.914509 5.392672 3.426259 3.425554 6.227226 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69323 -14.00499 -9.94976 -9.94270 -9.91749 -9.91181 -9.90878 -9.90866 -9.90815 -9.90794 -9.90759 -9.90680 -9.90636 -9.90409 -9.17455 -6.99975 -6.98636 -6.98603 -0.84896 -0.81477 -0.79204 -0.75316 -0.71257 -0.68463 -0.66729 -0.64443 -0.57779 -0.55808 -0.54738 -0.52393 -0.48377 -0.47372 -0.46296 -0.42690 -0.41367 -0.40645 -0.40256 -0.39004 -0.38128 -0.37992 -0.35551 -0.34373 -0.33292 -0.32559 -0.31191 -0.30567 -0.30038 -0.26050 -0.24952 -0.24044 -0.23467 -0.22176 -0.17213 -0.05106 -0.04284 -0.03027 -0.01662 0.03581 0.06638 0.09326 0.09584 0.10795 0.11497 0.12465 0.13264 0.13844 0.14080 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74380 1.22406 0.97417 1.01010 1.08438 0.92496 1.79632 1.79076 1.80217 0.22746 0.22783 0.22773 0.84594 0.77600 0.91232 0.80710 0.69309 0.96504 1.15916 0.83119 0.82461 0.78918 0.97533 0.95032 1.20141 0.17894 0.16977 0.55326 1.17424 0.81385 0.74706 0.41784 0.90895 0.90615 0.82584 -0.12403 -0.16827 0.24719 1.17432 0.81385 0.75220 0.44159 0.91297 0.78971 0.91877 -0.11573 0.22940 -0.17560 1.17440 0.81391 0.76232 0.37623 0.90954 0.86764 0.79161 -0.04000 -0.02498 0.17736 1.17434 0.81393 0.74973 0.53041 0.90963 0.94176 0.78272 0.00637 0.21502 0.23315 1.17437 0.81398 0.75261 0.53994 0.92493 0.77511 0.92742 0.06077 0.23592 0.18932 1.17437 0.81397 0.75346 0.53963 0.92780 0.77199 0.92537 0.07951 0.22807 0.18566 1.17430 0.81410 0.74657 0.52131 0.90403 0.93228 0.81017 0.04300 0.16656 0.26520 1.17432 0.81400 0.74738 0.60804 0.90015 0.84723 0.86572 -0.00252 -0.03644 0.25315 1.17436 0.81406 0.75248 0.51113 0.94908 0.90230 0.77854 0.15805 -0.05199 0.22332 1.17439 0.81412 0.75602 0.50981 0.92534 0.76707 0.92868 0.02731 0.22449 0.09592 1.17439 0.81412 0.75602 0.51063 0.92384 0.76841 0.92862 0.01412 0.23875 0.09580 1.17439 0.81415 0.75541 0.52420 0.94195 0.77032 0.90838 0.14682 0.22785 -0.01916 0.51315 0.21726 0.51667 0.21783 0.51785 0.22669 0.51815 0.25123 0.51452 0.23509 0.51904 0.24761 0.51912 0.24865 0.51924 0.24650 0.50543 0.20670 0.50002 0.19120 -2.3538 2.8667 -0.4724 3.7392 -84.4439 -82.9205 -87.9220 7.3876 0.7869 0.3023 0.6515 2.1750 -2.8265 7.3876 0.7869 0.3023 -106.0980 77.4762 11.9043 -17.6550 32.1485 10.5353 -41.0789 5.0120 -0.2338 -5.2067 -3310.5936 -865.9094 -342.1746 263.2298 71.5845 163.8202 -114.3325 65.2499 -102.2899 -780.3811 -634.6481 -247.8902 -19.5525 32.8157 49.3375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.58809999999994 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053230 0.000000 4.132300 2.472656 0.000000 5.300367 2.965889 1.494471 0.000000 4.657877 1.396454 1.437855 2.568047 0.000000 2.798975 3.747350 1.419033 2.510931 2.457954 0.000000 6.424712 3.087168 2.547815 1.424386 3.179335 3.680987 0.000000 5.628077 4.142601 2.530593 1.422725 3.724187 3.064235 2.441437 0.000000 4.110319 2.436942 2.467959 3.856382 1.425379 2.812406 4.538252 4.908542 0.000000 1.830111 4.223237 2.453585 3.808548 2.827786 1.403779 4.887762 4.421890 2.421575 0.000000 2.803513 3.734362 2.860419 4.354238 2.472095 2.450675 5.254142 5.205741 1.407853 1.407686 0.000000 7.591049 4.293350 3.843391 2.467730 4.544480 4.865715 1.412308 2.819651 5.928821 6.162281 6.629357 0.000000 6.929352 5.105542 3.832052 2.467223 4.941115 4.417380 2.821026 1.411731 6.216758 5.799401 6.590825 2.441393 0.000000 7.818689 5.173451 4.352429 2.858390 5.280750 5.172056 2.452116 2.451032 6.654403 6.554460 7.210161 1.414155 1.414230 0.000000 2.919932 4.639229 2.174177 2.701382 3.449840 1.094261 3.886827 2.836376 3.906411 2.169123 3.437871 4.851093 4.058139 4.929798 0.000000 6.544033 2.761413 2.764619 2.183274 2.997250 3.935530 1.096176 3.436976 4.245950 4.937217 5.081333 2.173536 3.916328 3.440874 4.331063 0.000000 5.097714 4.573899 2.731661 2.178073 3.939686 2.860119 3.435420 1.096054 4.908782 4.092389 4.988401 3.915608 2.175744 3.442087 2.527066 4.344682 0.000000 4.969400 2.660959 3.460596 4.745102 2.182452 3.908977 5.260660 5.840594 1.096615 3.414723 2.165990 6.630638 7.099495 7.445650 5.003006 4.833751 5.879279 0.000000 2.939244 4.613532 3.954129 5.447823 3.462938 3.442059 6.324083 6.272575 2.178341 2.180145 1.093737 7.708303 7.665806 8.303161 4.340327 6.089121 5.990444 2.499579 0.000000 8.477135 4.819153 4.719554 3.455650 5.248935 5.783114 2.173767 3.915519 6.609752 7.023451 7.396195 1.095976 3.436901 2.180027 5.810301 2.494998 5.011519 7.214192 8.450411 0.000000 7.405665 6.062061 4.703414 3.455060 5.849787 5.106141 3.916827 2.173939 7.063315 6.453113 7.335370 3.436689 1.095819 2.179764 4.609250 5.012079 2.499715 7.965949 8.382153 4.346149 0.000000 8.839028 6.162775 5.447877 3.953877 6.354258 6.238486 3.445506 3.444607 7.738395 7.628870 8.305171 2.182692 2.182828 1.095488 5.929084 4.345392 4.347574 8.507911 9.397993 2.515819 2.515577 0.000000 6.602312 1.015874 3.388049 3.980276 2.098452 4.551937 4.031779 5.124144 2.632039 4.796565 4.033652 5.178287 6.067935 6.096282 5.515144 3.585989 5.502396 2.418571 4.738704 5.598121 7.004366 7.047292 0.000000 6.642801 1.016647 2.690142 2.628728 2.104915 4.091328 2.498798 3.706724 3.361735 4.833839 4.565539 3.508960 4.451203 4.375410 4.817263 2.343453 4.305398 3.672395 5.513070 4.009292 5.418019 5.306745 1.746238 0.000000 1.1083840 0.3494239 0.2794967 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= 164 164 164 164 164 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 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= 5886 NPrTT= 29726 LenC2= 5394 LenP2D= 18360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -977.076991792033 -977.152609796675 -0.075618004642 -977.287880329941 -0.135270533266 -977.281844445529 0.006035884412 -977.299222676260 -0.017378230731 -977.300936080236 -0.001713403975 -977.300978863480 -0.000042783245 -977.300992428945 -0.000013565465 -977.300993849119 -0.000001420174 -977.301041915213 -0.000048066093 -977.301042110886 -0.000000195674 -977.301042069441 0.000000041446 -977.301042214204 -0.000000144763 -977.301042222947 -0.000000008743 -977.301042223303 -0.000000000356 -977.301042223344 -0.000000000041 -977.301042223334 0.000000000010 -977.301042223 17 9.739894028157e+02 -4.062371837463e+03 1.227592302314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.26069035e-01 1.12785967e+00 -1.85838149e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029003583 -0.038609819 -0.006632053 0.000759710 -0.005732702 -0.008074957 -0.000104284 0.002499994 0.001347332 0.008044257 0.003740137 -0.000238234 -0.004218568 0.010310292 0.007994363 0.000185577 -0.002687670 -0.002989992 0.001297492 0.003642059 0.006842583 0.001646571 -0.002713385 -0.005580559 -0.003673280 0.004024416 0.001201030 -0.013766740 0.018674827 0.003331009 0.007416950 0.000936217 -0.000927462 -0.005807660 0.001517204 0.009461711 -0.005609374 -0.003641191 -0.008959950 -0.010697728 -0.001602173 -0.000355998 -0.000672310 -0.001252072 -0.000059044 0.001951239 0.000918017 0.002607306 0.003065594 0.000013225 -0.003436363 0.001697861 0.005249840 0.000962840 0.002542298 -0.000193613 -0.000200880 -0.002562777 0.000403768 0.003951765 -0.002361670 -0.001284590 -0.003972843 -0.005121689 -0.000692565 -0.000043867 0.006991221 0.009757775 0.002062801 -0.010006272 -0.003277991 0.001709462 0.038609819 0.007710312 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -977.311933198220 -977.312036280827 -0.000103082607 -977.312035870315 0.000000410512 -977.312090248151 -0.000054377836 -977.312089984523 0.000000263629 -977.312090436587 -0.000000452064 -977.312090534960 -0.000000098373 -977.312090560076 -0.000000025116 -977.312090560383 -0.000000000306 -977.312090560558 -0.000000000175 -977.312090560551 0.000000000007 -977.312090560562 -0.000000000010 -977.312090561 12 9.732848633443e+02 -4.035803757526e+03 1.214721942707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.689953 -14.010964 -9.958635 -9.950446 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57.406358 57.401370 57.400788 57.395845 57.399164 57.395241 57.382637 57.380464 80.071328 561.927800 9.732848633443D+02 PT1002.900S Sun Feb 4 14:08:18 2018 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 N C C C C C C C C C C C C H H H H H H H H H H -0.033249 -0.633167 0.251173 0.258517 0.191983 -0.357064 -0.394371 -0.399831 -0.377500 -0.171039 -0.211331 -0.223157 -0.224693 -0.244311 0.269584 0.265491 0.255455 0.230619 0.250393 0.233355 0.232229 0.234266 0.287863 0.308786 0.00000 -9.91935 -9.91438 -9.91427 -9.91335 -9.91278 -9.91247 -9.91188 -9.91113 -9.90911 -9.16896 -6.99467 -6.98091 -6.98083 -0.84840 -0.79412 -0.78335 -0.74320 -0.70897 -0.68123 -0.66455 -0.64764 -0.57704 -0.56045 -0.54350 -0.52606 -0.48450 -0.48014 -0.46269 -0.42714 -0.41242 -0.40688 -0.39738 -0.38968 -0.38057 -0.37865 -0.35240 -0.34054 -0.33085 -0.32436 -0.30765 -0.30536 -0.30253 -0.25786 -0.25201 -0.24544 -0.23376 -0.21659 -0.17256 -0.06186 -0.04612 -0.03121 -0.01560 -0.00293 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97449 1.01046 1.08543 0.92956 1.79600 1.79011 1.80155 0.22792 0.22842 0.22805 0.83646 0.76096 0.90118 0.84126 0.73528 0.96813 1.15902 0.83140 0.80989 0.76578 0.98136 0.96341 1.21190 0.21986 0.20531 0.54441 1.17428 0.81390 0.74485 0.45200 0.89607 0.89306 0.83212 -0.11391 -0.15396 0.23686 1.17437 0.81389 0.75201 0.45869 0.90211 0.80169 0.89105 -0.11192 0.17674 -0.15826 1.17441 0.81395 0.76259 0.36616 0.91100 0.85990 0.78820 -0.08326 -0.05679 0.17501 1.17436 0.81395 0.74986 0.55084 0.90604 0.93138 0.78378 -0.00387 0.20330 0.23500 1.17438 0.81402 0.74946 0.56223 0.91612 0.79960 0.89800 0.06710 0.26166 0.18889 1.17440 0.81400 0.75239 0.56227 0.92151 0.78922 0.89735 0.08564 0.22185 0.18314 1.17431 0.81413 0.74454 0.53739 0.89509 0.91810 0.82012 0.05452 0.17739 0.26856 1.17444 0.81401 0.74092 0.65979 0.87982 0.81164 0.85635 -0.02109 -0.01996 0.23921 1.17439 0.81409 0.75381 0.52358 0.94834 0.88806 0.77763 0.15763 -0.03302 0.21232 1.17442 0.81414 0.75539 0.52370 0.91718 0.78547 0.89999 0.03970 0.19933 0.11653 1.17442 0.81414 0.75557 0.52735 0.91499 0.78897 0.89857 0.01286 0.22611 0.11340 1.17442 0.81417 0.75528 0.53450 0.93502 0.78692 0.88022 0.14654 0.19782 0.01708 0.51218 0.21936 0.51551 0.21002 0.51537 0.23319 0.51448 0.26678 0.51228 0.23715 0.51600 0.25560 0.51581 0.25595 0.51570 0.25264 0.49608 0.19991 0.49100 0.17449 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 N C C C C C C C C C C C C H H H H H H H H H H -0.083125 -0.692335 0.224732 0.299629 0.288836 -0.344642 -0.431473 -0.401774 -0.404163 -0.135140 -0.216822 -0.225860 -0.226387 -0.241969 0.268464 0.274474 0.251437 0.218746 0.250565 0.228403 0.228241 0.231654 0.304009 0.334501 0.00000 -1.02528789e+00 1.33957670e+00 2.59672395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6060 3.4049 0.6600 4.3382 -85.3982 -81.7193 -88.7233 8.6530 1.8028 5.0349 -0.1179 3.5610 -3.4431 8.6530 1.8028 5.0349 -113.1080 82.4584 28.4765 -21.8790 35.2529 21.1503 -40.4367 8.8677 16.3172 -9.2105 -3421.9995 -908.0931 -377.5967 280.4472 133.7237 174.1923 -142.1945 121.0319 -167.4184 -804.0444 -669.7170 -242.1642 -32.3749 62.4003 51.3071 0 -977.3120906 3.451E-9 1.046E-4 -0.0876596,2.6475019,-2.5598423,6.4333,1.340327,3.7433496 C01 [X(C12H10Cl1N1)] -1.0252879 1.3395767 0.2596724 @ 0.000061835 -0.000071423 -0.000000969 0.000025027 -0.000030114 -0.000014848 0.000424541 -0.000244541 -0.000035769 -0.000285956 -0.000054435 -0.000087635 -0.000212497 0.000343441 0.000009086 -0.000189918 0.000160013 0.000104368 0.000096900 0.000010903 0.000064007 0.000056867 0.000065901 -0.000050911 0.000081135 -0.000059676 0.000033147 0.000192812 -0.000109073 -0.000045084 -0.000196101 0.000085333 0.000020184 -0.000078330 0.000058611 0.000050582 -0.000097727 -0.000026201 -0.000008371 0.000046510 -0.000022924 -0.000019896 -0.000060391 -0.000013448 -0.000026430 0.000061425 0.000082858 -0.000021189 0.000067067 -0.000000977 -0.000003459 0.000031724 0.000008028 -0.000005346 0.000060081 -0.000011758 -0.000017853 -0.000006596 -0.000017475 0.000030998 -0.000008989 0.000011227 -0.000031072 -0.000037040 -0.000002069 -0.000001674 0.000010539 -0.000038776 0.000023607 -0.000042918 -0.000123427 0.000034527 193.58809999999994 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239637 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10ClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.58809999999994 0 1 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5160.inp" -scrdir="/scratch/" chk=000239637-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 000239637 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 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 2 0 0 0 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 (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| 0.000416 0.000105 0.009739 0.003479 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283756e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 870.4848918588 168 388 168 53 53 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 0 193.58809999999994 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.053229 0.000000 4.132300 2.472656 0.000000 5.300366 2.965889 1.494471 0.000000 4.657877 1.396454 1.437855 2.568046 0.000000 2.798974 3.747351 1.419033 2.510931 2.457955 0.000000 6.424711 3.087168 2.547815 1.424385 3.179335 3.680987 0.000000 5.628078 4.142601 2.530593 1.422726 3.724187 3.064236 2.441437 0.000000 4.110319 2.436942 2.467959 3.856381 1.425379 2.812406 4.538251 4.908542 0.000000 1.830111 4.223237 2.453585 3.808547 2.827786 1.403779 4.887761 4.421891 2.421575 0.000000 2.803513 3.734362 2.860420 4.354238 2.472095 2.450675 5.254142 5.205742 1.407853 1.407686 0.000000 7.591048 4.293349 3.843390 2.467729 4.544480 4.865715 1.412308 2.819649 5.928820 6.162280 6.629357 0.000000 6.929352 5.105542 3.832052 2.467223 4.941115 4.417380 2.821026 1.411731 6.216758 5.799401 6.590825 2.441392 0.000000 7.818688 5.173451 4.352429 2.858390 5.280749 5.172056 2.452116 2.451031 6.654403 6.554459 7.210161 1.414155 1.414229 0.000000 2.919932 4.639229 2.174176 2.701382 3.449839 1.094260 3.886826 2.836376 3.906410 2.169122 3.437871 4.851092 4.058139 4.929798 0.000000 6.544033 2.761413 2.764620 2.183274 2.997251 3.935531 1.096176 3.436976 4.245950 4.937217 5.081333 2.173536 3.916328 3.440874 4.331064 0.000000 5.097714 4.573899 2.731660 2.178073 3.939685 2.860119 3.435419 1.096055 4.908782 4.092389 4.988401 3.915607 2.175744 3.442087 2.527066 4.344682 0.000000 4.969400 2.660959 3.460596 4.745102 2.182452 3.908978 5.260660 5.840594 1.096615 3.414723 2.165990 6.630638 7.099495 7.445650 5.003006 4.833751 5.879279 0.000000 2.939244 4.613532 3.954129 5.447823 3.462938 3.442059 6.324083 6.272575 2.178341 2.180145 1.093737 7.708302 7.665806 8.303161 4.340326 6.089121 5.990444 2.499579 0.000000 8.477135 4.819154 4.719554 3.455651 5.248935 5.783115 2.173768 3.915519 6.609752 7.023451 7.396195 1.095977 3.436901 2.180027 5.810301 2.494998 5.011519 7.214192 8.450411 0.000000 7.405664 6.062061 4.703414 3.455061 5.849787 5.106141 3.916827 2.173938 7.063315 6.453112 7.335370 3.436689 1.095820 2.179764 4.609250 5.012079 2.499714 7.965949 8.382152 4.346150 0.000000 8.839028 6.162776 5.447878 3.953878 6.354258 6.238487 3.445507 3.444607 7.738395 7.628870 8.305172 2.182692 2.182828 1.095489 5.929084 4.345392 4.347575 8.507912 9.397993 2.515819 2.515578 0.000000 6.602312 1.015874 3.388049 3.980277 2.098452 4.551938 4.031778 5.124145 2.632039 4.796565 4.033652 5.178287 6.067936 6.096282 5.515144 3.585989 5.502397 2.418570 4.738705 5.598122 7.004366 7.047293 0.000000 6.642800 1.016646 2.690142 2.628728 2.104915 4.091328 2.498797 3.706723 3.361734 4.833838 4.565539 3.508959 4.451203 4.375410 4.817263 2.343453 4.305398 3.672394 5.513070 4.009292 5.418019 5.306745 1.746238 0.000000 C12H10ClN 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 0 193.58809999999994 AuxInfo=1/0/N:14,12,13,7,8,11,9,6,4,10,3,5,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s2s3;s3;s4;s4;s5;s1s6;s9s10;s7;s8;s12s13;s6;s7;s8;s9;s11;s12;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1083840 0.3494240 0.2794968 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= 5886 NPrTT= 29726 LenC2= 5394 LenP2D= 18360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.27D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -977.106308810364 -977.174601522720 -0.068292712356 -977.303647103743 -0.129045581023 -977.300240676472 0.003406427271 -977.309683759614 -0.009443083142 -977.312012202151 -0.002328442537 -977.312042430335 -0.000030228185 -977.312051722055 -0.000009291719 -977.312067749923 -0.000016027868 -977.312067275398 0.000000474525 -977.312067924331 -0.000000648933 -977.312068009829 -0.000000085498 -977.312068023088 -0.000000013259 -977.312068023430 -0.000000000342 -977.312068023471 -0.000000000040 -977.312068023476 -0.000000000005 -977.312068023 16 9.732846304749e+02 -4.035803091830e+03 1.214721501473e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 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= 14196 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= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190871. 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= 14196 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= 8.13D-15 1.33D-09 XBig12= 4.82D+02 1.17D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.13D-15 1.33D-09 XBig12= 6.43D+01 1.45D+00. 72 vectors produced by pass 2 Test12= 8.13D-15 1.33D-09 XBig12= 5.19D-01 1.42D-01. 72 vectors produced by pass 3 Test12= 8.13D-15 1.33D-09 XBig12= 4.14D-04 2.11D-03. 56 vectors produced by pass 4 Test12= 8.13D-15 1.33D-09 XBig12= 6.99D-08 2.44D-05. 9 vectors produced by pass 5 Test12= 8.13D-15 1.33D-09 XBig12= 7.76D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 8.13D-15 1.33D-09 XBig12= 1.89D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 355 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.971 3.310 150.017 -4.321 9.166 76.332 392.587 -4.961 312.695 -12.454 29.746 133.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1080.700S Sun Feb 4 14:13:01 2018 -100.68998 -14.01097 -9.95865 -9.95045 -9.92539 -9.91936 -9.91438 -9.91427 -9.91335 -9.91278 -9.91247 -9.91188 -9.91113 -9.90912 -9.16899 -6.99470 -6.98093 -6.98086 -0.84841 -0.79412 -0.78335 -0.74321 -0.70898 -0.68123 -0.66455 -0.64764 -0.57705 -0.56045 -0.54350 -0.52606 -0.48450 -0.48015 -0.46269 -0.42714 -0.41242 -0.40689 -0.39739 -0.38969 -0.38057 -0.37865 -0.35240 -0.34054 -0.33085 -0.32436 -0.30765 -0.30537 -0.30253 -0.25786 -0.25202 -0.24544 -0.23376 -0.21659 -0.17257 -0.06186 -0.04611 -0.03121 -0.01561 -0.00293 0.06192 0.08484 0.08880 0.10518 0.11130 0.11941 0.13045 0.13671 0.13925 0.14871 0.15643 0.16388 0.17632 0.20122 0.20303 0.20745 0.21188 0.23186 0.25594 0.26243 0.26597 0.27619 0.28256 0.29265 0.31246 0.32121 0.33174 0.33816 0.34923 0.35883 0.36396 0.37157 0.37165 0.37634 0.38044 0.38090 0.39119 0.39458 0.40135 0.40489 0.41164 0.42502 0.43134 0.43987 0.44800 0.46121 0.46734 0.48428 0.49864 0.51323 0.52579 0.54252 0.55860 0.58358 0.59971 0.61228 0.61716 0.63119 0.63370 0.64424 0.66246 0.67251 0.69336 0.70853 0.73063 0.76693 0.79387 0.80737 0.84973 0.87999 0.89734 0.91324 0.91964 0.92906 0.96593 0.99347 1.01182 1.02030 1.03909 1.10167 1.11415 1.12157 1.15430 1.17023 1.18531 1.22986 1.24440 1.28705 1.34468 1.40456 1.45757 1.49116 5.88885 5.91905 5.92320 8.82641 22.25608 22.42316 22.52559 22.54724 22.56787 22.60534 22.64786 22.66786 22.67863 22.70806 22.76895 22.78417 31.49768 217.72915 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 N C C C C C C C C C C C C H H H H H H H H H H -0.083169 -0.692325 0.224800 0.299566 0.288669 -0.344683 -0.431349 -0.401674 -0.403972 -0.135138 -0.216852 -0.225886 -0.226465 -0.241972 0.268450 0.274452 0.251405 0.218712 0.250574 0.228400 0.228263 0.231653 0.304018 0.334522 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 Cl N C C C C C C C C C C C C -0.083169 -0.053786 0.224800 0.299566 0.288669 -0.076232 -0.156897 -0.150269 -0.185260 -0.135138 0.033722 0.002515 0.001798 -0.010319 0.00000 -1.20886695e+00 1.16746962e+00 -2.97807381e-01 2.15970771e+02 3.30985561e+00 1.50017355e+02 -4.32059037e+00 9.16607385e+00 7.63322568e+01 -2.4129 0.0016 0.0021 0.0023 4.2565 5.1175 52.5917 77.8726 94.5830 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 52.5679 77.8701 94.5824 124.3578 205.5759 250.8415 279.6580 315.5767 336.3733 361.3971 372.8669 401.1435 429.3439 447.1183 483.1913 524.9473 565.1921 614.9866 621.0989 634.7569 707.8105 719.0718 735.7445 773.7967 805.0125 833.3736 858.9677 882.1537 926.4083 929.5509 980.1744 987.3856 996.0602 1001.1840 1019.5958 1040.3197 1079.3176 1086.4653 1149.4382 1173.3970 1191.8232 1256.4902 1267.7948 1310.4948 1314.2663 1369.3380 1379.4182 1403.1995 1436.6133 1475.4832 1496.6656 1573.1888 1583.6529 1607.7594 1610.3611 1635.3079 3122.4791 3126.4091 3127.5334 3140.3402 3148.5341 3158.4397 3165.3270 3170.2505 3550.7442 3693.4941 4.3036 5.1199 4.6205 6.3728 6.3020 5.1783 4.8368 5.7048 3.0085 4.8783 1.5502 2.2629 2.9685 1.1904 3.2341 3.4553 4.0785 6.4425 6.7617 7.2201 2.0666 2.7862 4.5935 2.0066 1.5895 5.7217 1.2478 1.3740 1.3751 1.3646 1.4339 5.1492 1.3410 5.1137 1.6964 1.7784 1.7651 1.9213 1.2049 1.0527 1.1153 2.5444 1.5747 2.2698 1.4183 5.3743 7.8933 3.8067 2.4519 2.5013 3.0577 6.1299 6.7146 4.8331 5.6468 1.2834 1.0849 1.0893 1.0873 1.0921 1.0965 1.0921 1.1016 1.0957 1.0451 1.1037 0.0070 0.0183 0.0244 0.0581 0.1569 0.1920 0.2229 0.3347 0.2006 0.3754 0.1270 0.2145 0.3224 0.1402 0.4449 0.5610 0.7676 1.4356 1.5368 1.7140 0.6100 0.8488 1.4650 0.7079 0.6069 2.3413 0.5424 0.6300 0.6953 0.6947 0.8117 2.9578 0.7839 3.0200 1.0391 1.1340 1.2115 1.3362 0.9379 0.8540 0.9334 2.3668 1.4912 2.2967 1.4434 5.9373 8.8491 4.4161 2.9815 3.2084 4.0355 8.9385 9.9219 7.3607 8.6278 2.0221 6.2322 6.2732 6.2660 6.3456 6.4041 6.4191 6.5029 6.4881 7.7636 8.8709 0.5100 1.2046 0.1207 0.3813 0.0964 3.2727 1.3006 1.7090 22.6016 18.1583 154.2636 1.6449 5.3836 82.9222 5.5232 0.8154 10.5659 1.6084 16.2829 31.1190 30.6748 21.0975 17.2197 27.9704 55.2753 9.4916 1.3955 11.7512 0.7065 1.3234 0.6949 0.6941 0.8726 8.3981 15.8303 3.0395 5.1182 15.9179 22.7817 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