Gaussian 09 GINC-KIMIK2022 CBGUSER 000241457 EM64L-G09RevD.01 16-Jan-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 257.0511999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25823.inp" -scrdir="/scratch/" chk=000241457.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 000241457 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 10 11 12 28 5 7 20 6 18 19 8 9 13 14 11 21 10 22 12 12 15 23 16 24 17 25 17 26 27 1.7149 1.7075 1.3599 0.9977 1.4919 1.4213 1.0233 1.5077 1.1148 1.1188 1.4074 1.3998 1.4097 1.4154 1.391 1.0951 1.3965 1.0919 1.405 1.4127 1.3962 1.0849 1.3924 1.0862 1.3971 1.0901 1.4002 1.09 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 5 5 7 4 4 4 6 6 18 5 5 8 4 4 13 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 28 7 20 20 6 18 19 18 19 19 8 9 9 13 14 14 11 21 21 10 22 22 9 12 12 8 12 12 10 11 11 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 112.9164 118.1737 112.4781 114.497 109.7257 112.0205 107.9411 111.1821 109.5468 106.2969 119.569 120.2937 120.1349 122.0045 118.0647 119.7658 120.0157 119.8372 120.1462 119.6864 120.8215 119.4921 120.0717 119.1726 120.7557 120.7789 118.8961 120.325 124.9255 115.9931 119.0813 119.4914 120.9734 119.5251 119.6284 120.4132 119.9523 120.8821 119.3553 119.7626 120.7137 119.5726 119.7134 119.515 120.3141 120.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 28 28 7 7 7 20 20 20 5 5 20 20 4 4 18 18 19 19 5 5 9 9 5 5 8 8 4 4 14 14 4 4 13 13 6 6 21 21 6 6 22 22 1 1 9 9 2 2 8 8 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 26 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 10 11 6 18 19 6 18 19 13 14 13 14 8 9 8 9 8 9 11 21 11 21 10 22 10 22 15 23 15 23 16 24 16 24 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 10 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -0.2219 179.8395 169.7671 45.7748 -70.9124 32.825 -91.1672 152.1456 26.693 -157.989 162.8032 -21.8789 60.4926 -120.073 -175.0273 4.4071 -57.8378 121.5966 179.284 -1.0723 -0.1513 179.4923 -179.0736 0.852 0.3576 -179.7168 174.727 -4.1145 -0.5133 -179.3548 -174.7603 4.349 0.666 179.7753 179.9376 -0.1373 0.295 -179.7798 179.8016 -0.278 -0.125 179.7955 -0.0233 179.9135 -179.9445 -0.0077 0.0851 -179.8573 -179.8414 0.2162 0.2891 -179.6987 179.1476 -0.8403 -0.5947 179.586 -179.7082 0.4725 -0.2125 179.9245 179.7753 -0.0877 0.3675 -179.7693 -179.8135 0.0498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 168 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7353 LenP2D= 23541. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.34D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00381 0.00523 0.01362 0.01481 0.01948 0.01979 0.01980 0.02028 0.02033 0.02053 0.02069 0.02073 0.02091 0.02094 0.02102 0.02108 0.02113 0.02131 0.02134 0.02145 0.02221 0.02344 0.04965 0.06471 0.09842 0.13150 0.15568 0.15898 0.15967 0.16000 0.16001 0.16006 0.16013 0.16016 0.16569 0.19506 0.21786 0.21997 0.22017 0.22224 0.23547 0.23553 0.23833 0.24718 0.25001 0.25087 0.25269 0.26066 0.29149 0.31706 0.31910 0.32107 0.33103 0.34236 0.34615 0.34801 0.34808 0.34894 0.35277 0.35364 0.35763 0.40579 0.41101 0.41408 0.41543 0.42010 0.43884 0.44482 0.44786 0.45188 0.45546 0.45710 0.46062 0.46706 0.48440 0.52159 0.57887 RFO step: Lambda=-2.14848652D-07. 1 2 3 0.00136507 0.00000253 0.00000000 0.00000118 0.00000088 0.00000088 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 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.46523 3.41901 2.62103 1.88013 2.76783 2.65049 1.92856 2.87921 2.10442 2.09650 2.68131 2.67282 2.69450 2.69793 2.65247 2.06756 2.65234 2.06751 2.67820 2.68081 2.66889 2.06850 2.65930 2.07462 2.66958 2.07190 2.67760 2.07160 2.06874 1.92020 2.16144 2.03469 2.05007 1.94199 1.95806 1.88939 1.90932 1.90546 1.85699 2.09951 2.10527 2.07814 2.13381 2.08128 2.06802 2.10235 2.09007 2.09077 2.08173 2.10723 2.09422 2.09512 2.04174 2.14628 2.08929 2.07101 2.12288 2.16415 2.08408 2.03496 2.09748 2.10546 2.08017 2.10558 2.08380 2.09377 2.11432 2.07685 2.09198 2.10782 2.08118 2.09418 2.07303 2.10562 2.10452 0.00051 -3.13843 -2.88200 1.25563 -0.78817 0.55646 -1.58909 2.65029 0.06802 -3.08689 2.91033 -0.24458 0.85487 -2.31180 3.02815 -0.13852 -1.22942 1.88710 3.11602 -0.02315 -0.00089 -3.14006 -3.11031 0.03246 0.00651 -3.13390 3.11208 -0.04292 -0.01628 3.11190 -3.11956 0.01313 0.00922 -3.14128 -3.14136 -0.00372 -0.00220 3.13545 -3.13947 -0.00795 0.00095 3.13246 -0.00381 3.13521 -3.13561 0.00340 -0.00387 3.14018 -3.14156 0.00249 0.01151 -3.13891 -3.11687 0.01590 0.00289 3.14040 -3.12974 0.00777 0.00074 3.13711 -3.13196 0.00441 -0.00794 3.13887 3.13777 0.00139 0.00008 -0.00001 -0.00024 0.00002 0.00000 0.00009 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00002 0.00005 0.00004 0.00004 -0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00057 0.00039 -0.00033 0.00009 0.00015 0.00035 0.00005 0.00000 0.00010 0.00004 -0.00002 0.00008 -0.00015 -0.00003 -0.00007 -0.00005 -0.00014 -0.00006 -0.00009 -0.00007 0.00000 -0.00004 -0.00005 -0.00007 -0.00008 -0.00002 -0.00004 -0.00002 -0.00003 0.00007 -0.00055 -0.00037 -0.00027 -0.00001 0.00021 -0.00020 0.00005 0.00009 -0.00014 0.00006 -0.00009 0.00004 0.00006 -0.00012 0.00006 -0.00016 -0.00003 0.00019 -0.00019 0.00002 0.00017 -0.00016 -0.00022 0.00039 -0.00024 -0.00010 0.00034 0.00017 0.00024 -0.00041 -0.00005 0.00010 -0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00018 -0.00018 -0.00182 -0.00202 -0.00183 0.00292 0.00272 0.00290 0.00120 0.00143 -0.00358 -0.00336 -0.00047 -0.00038 -0.00018 -0.00009 -0.00027 -0.00018 0.00006 -0.00001 -0.00002 -0.00009 -0.00014 -0.00010 -0.00005 -0.00001 0.00001 0.00010 -0.00021 -0.00012 -0.00012 -0.00027 0.00010 -0.00005 0.00005 0.00007 0.00012 0.00014 0.00006 0.00008 0.00002 0.00004 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00005 0.00004 0.00019 -0.00004 0.00010 0.00017 -0.00015 0.00033 0.00001 0.00023 0.00008 0.00008 -0.00007 -0.00034 -0.00019 -0.00002 0.00013 0.00004 -0.00012 -0.00026 -0.00006 -0.00009 0.00007 0.00002 -0.00006 0.00001 -0.00006 -0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00008 0.00007 0.00004 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00016 0.00021 -0.00008 -0.00014 -0.00008 0.00016 -0.00005 -0.00007 -0.00002 0.00006 0.00000 0.00001 -0.00002 0.00020 -0.00021 0.00000 0.00006 -0.00006 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00006 0.00007 0.00004 -0.00002 -0.00001 0.00006 0.00002 -0.00007 0.00001 0.00007 -0.00009 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 -0.00013 0.00003 0.00031 0.00034 0.00021 0.00039 0.00042 0.00029 -0.00054 -0.00114 -0.00061 -0.00121 -0.00116 -0.00121 -0.00106 -0.00111 -0.00104 -0.00109 -0.00010 -0.00028 -0.00006 -0.00023 0.00014 0.00008 0.00009 0.00003 -0.00040 -0.00062 0.00020 -0.00002 0.00038 0.00037 -0.00020 -0.00021 -0.00011 -0.00002 0.00006 0.00016 0.00001 -0.00005 0.00006 0.00000 0.00008 -0.00008 0.00014 -0.00002 0.00000 0.00015 -0.00009 0.00005 0.00010 -0.00022 0.00031 0.00000 -0.00009 0.00024 -0.00008 0.00025 -0.00039 -0.00023 -0.00007 0.00009 0.00038 0.00023 0.00005 -0.00011 0.00061 0.00027 -0.00059 0.00003 0.00006 0.00043 0.00006 -0.00006 0.00011 -0.00002 -0.00004 0.00008 -0.00011 -0.00005 -0.00008 -0.00005 -0.00016 -0.00005 -0.00001 0.00000 0.00004 -0.00007 -0.00005 -0.00007 -0.00010 -0.00002 -0.00001 -0.00002 -0.00002 0.00022 -0.00034 -0.00046 -0.00042 -0.00009 0.00036 -0.00025 -0.00002 0.00008 -0.00009 0.00006 -0.00008 0.00002 0.00027 -0.00033 0.00006 -0.00010 -0.00009 0.00018 -0.00021 0.00005 0.00016 -0.00017 -0.00029 0.00045 -0.00020 -0.00012 0.00032 0.00023 0.00026 -0.00049 -0.00003 0.00017 -0.00014 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 -0.00031 -0.00016 -0.00150 -0.00168 -0.00162 0.00331 0.00314 0.00319 0.00067 0.00029 -0.00419 -0.00456 -0.00163 -0.00159 -0.00124 -0.00120 -0.00131 -0.00127 -0.00004 -0.00028 -0.00008 -0.00032 0.00000 -0.00002 0.00004 0.00002 -0.00039 -0.00052 -0.00001 -0.00015 0.00026 0.00010 -0.00010 -0.00026 -0.00006 0.00006 0.00018 0.00030 0.00006 0.00002 0.00008 0.00004 0.00006 -0.00008 0.00010 -0.00004 -0.00002 0.00012 -0.00014 0.00000 0.00014 -0.00003 0.00027 0.00010 0.00008 0.00009 0.00025 0.00026 -0.00016 -0.00015 0.00002 0.00002 0.00005 0.00004 0.00003 0.00003 3.46584 3.41928 2.62044 1.88016 2.76789 2.65091 1.92862 2.87915 2.10453 2.09648 2.68127 2.67291 2.69439 2.69788 2.65239 2.06751 2.65218 2.06747 2.67819 2.68080 2.66893 2.06844 2.65925 2.07455 2.66948 2.07189 2.67759 2.07158 2.06872 1.92043 2.16110 2.03423 2.04965 1.94191 1.95843 1.88915 1.90930 1.90553 1.85690 2.09957 2.10519 2.07816 2.13408 2.08095 2.06808 2.10225 2.08998 2.09095 2.08152 2.10728 2.09438 2.09496 2.04145 2.14674 2.08909 2.07089 2.12320 2.16438 2.08434 2.03447 2.09745 2.10563 2.08003 2.10555 2.08381 2.09379 2.11430 2.07687 2.09198 2.10780 2.08121 2.09417 2.07307 2.10558 2.10452 0.00021 -3.13859 -2.88351 1.25395 -0.78980 0.55977 -1.58596 2.65348 0.06869 -3.08660 2.90614 -0.24915 0.85324 -2.31338 3.02691 -0.13972 -1.23073 1.88583 3.11598 -0.02344 -0.00097 -3.14038 -3.11032 0.03244 0.00655 -3.13388 3.11170 -0.04344 -0.01629 3.11175 -3.11929 0.01323 0.00912 -3.14155 -3.14142 -0.00366 -0.00201 3.13575 -3.13941 -0.00793 0.00103 3.13250 -0.00375 3.13512 -3.13551 0.00336 -0.00389 3.14030 3.14149 0.00249 0.01165 -3.13894 -3.11660 0.01600 0.00297 3.14049 -3.12949 0.00803 0.00058 3.13696 -3.13194 0.00444 -0.00789 3.13891 3.13780 0.00142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000242 0.000029 0.006170 0.001365 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350866e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 13 13 14 14 15 15 16 16 17 10 11 12 28 5 7 20 6 18 19 8 9 13 14 11 21 10 22 12 12 15 23 16 24 17 25 17 26 27 1.8337 1.8093 1.387 0.9949 1.4647 1.4026 1.0205 1.5236 1.1136 1.1094 1.4189 1.4144 1.4259 1.4277 1.4036 1.0941 1.4036 1.0941 1.4172 1.4186 1.4123 1.0946 1.4072 1.0978 1.4127 1.0964 1.4169 1.0962 1.0947 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 12 5 5 7 4 4 4 6 6 18 5 5 8 4 4 13 6 6 11 6 6 10 1 1 9 2 2 8 3 3 10 7 7 15 7 7 16 13 13 17 14 14 17 15 15 16 3 4 4 4 5 5 5 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 15 15 15 16 16 16 17 17 17 28 7 20 20 6 18 19 18 19 19 8 9 9 13 14 14 11 21 21 10 22 22 9 12 12 8 12 12 10 11 11 15 23 23 16 24 24 17 25 25 17 26 26 16 27 27 110.0196 123.8411 116.5794 117.4605 111.2681 112.1888 108.2542 109.3963 109.1746 106.3976 120.2929 120.6229 119.0689 122.2584 119.2486 118.4887 120.4556 119.7522 119.792 119.2745 120.7356 119.9899 120.0418 116.9829 122.9729 119.7075 118.6602 121.632 123.9965 119.4088 116.5945 120.177 120.6339 119.1848 120.6409 119.3928 119.9643 121.1415 118.995 119.8616 120.7693 119.2428 119.9875 118.7761 120.643 120.5802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 D57 D58 D59 D60 D61 D62 D63 D64 D65 28 28 7 7 7 20 20 20 5 5 20 20 4 4 18 18 19 19 5 5 9 9 5 5 8 8 4 4 14 14 4 4 13 13 6 6 21 21 6 6 22 22 1 1 9 9 2 2 8 8 7 7 23 23 7 7 24 24 13 13 25 25 14 14 26 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 12 12 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 10 11 6 18 19 6 18 19 13 14 13 14 8 9 8 9 8 9 11 21 11 21 10 22 10 22 15 23 15 23 16 24 16 24 2 12 2 12 1 12 1 12 3 11 3 11 3 10 3 10 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 0.0294 -179.8189 -165.1267 71.9422 -45.1589 31.8828 -91.0483 151.8506 3.8974 -176.866 166.7498 -14.0136 48.9805 -132.4561 173.5003 -7.9364 -70.4405 108.1228 178.5347 -1.3265 -0.0509 -179.912 -178.2078 1.86 0.373 -179.5593 178.3092 -2.459 -0.933 178.2987 -178.7374 0.7521 0.5281 -179.9823 -179.9869 -0.213 -0.1258 179.6482 -179.8785 -0.4558 0.0543 179.477 -0.2182 179.634 -179.6574 0.1949 -0.2217 179.9189 180.0021 0.1427 0.6593 -179.8461 -178.5835 0.9111 0.1657 179.9317 -179.321 0.4451 0.0424 179.7432 -179.4479 0.2529 -0.455 179.844 179.7807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377541 0.000000 3.043613 2.846933 0.000000 6.148083 5.494289 6.328706 0.000000 5.219142 5.214239 5.672626 1.491890 0.000000 3.998553 4.003342 4.165599 2.453000 1.507686 0.000000 7.336720 6.859496 7.736988 1.421323 2.499644 3.771265 0.000000 4.512962 2.698372 3.636029 3.016347 2.519576 1.407437 4.409621 0.000000 2.700275 4.513415 3.708991 3.538105 2.522268 1.399825 4.741081 2.432814 0.000000 1.714934 3.993037 2.451771 4.695580 3.802492 2.417888 5.991336 2.798064 1.396540 0.000000 4.004337 1.707525 2.351428 4.313703 3.799414 2.423689 5.729212 1.390961 2.806021 2.428847 0.000000 2.695170 2.691242 1.359929 5.025035 4.315897 2.808308 6.424173 2.432058 2.435384 1.404989 1.412731 0.000000 7.981416 7.686725 8.552766 2.476141 2.933027 4.415508 1.409714 5.152778 5.349276 6.686104 6.526704 7.205824 0.000000 8.166304 7.578424 8.512519 2.432330 3.758716 4.830887 1.415351 5.347184 5.721274 6.880466 6.568600 7.263986 2.443687 0.000000 9.280815 9.003466 9.930342 3.737829 4.321005 5.800957 2.423767 6.519851 6.690968 8.040804 7.895180 8.585408 1.396217 2.799775 0.000000 9.436968 8.908705 9.893285 3.707781 4.911351 6.117573 2.427062 6.670080 6.987089 8.199376 7.926489 8.631139 2.803654 1.392419 2.416632 0.000000 9.946134 9.558070 10.541859 4.225460 5.147018 6.534631 2.807454 7.182242 7.413527 8.719481 8.519340 9.226484 2.429769 2.427167 1.397106 1.400240 0.000000 5.153580 6.134171 6.185434 2.171545 1.114778 2.174962 2.737302 3.449700 2.623493 4.016480 4.596524 4.835755 2.911019 3.967019 4.192645 4.975564 5.075949 0.000000 5.895151 5.358218 6.118392 2.122690 1.118816 2.157223 2.849319 2.806180 3.256736 4.438166 4.118750 4.798582 2.859606 4.222822 4.218176 5.227222 5.235760 1.787306 0.000000 5.819262 5.258716 5.949696 1.023278 2.107173 2.524780 2.067217 2.987436 3.421175 4.421550 4.092482 4.712618 3.338458 2.564396 4.485845 3.948650 4.737236 2.701279 2.961348 0.000000 5.608096 2.862373 4.510152 2.870989 2.720500 2.171174 4.146994 1.095150 3.423098 3.893187 2.159667 3.426159 4.861640 5.042618 6.165207 6.304241 6.794731 3.802609 2.735689 2.996112 0.000000 2.843951 5.605249 4.600460 3.803581 2.744137 2.172141 4.774274 3.427932 1.091948 2.155029 3.897927 3.419431 5.247656 5.746624 6.505527 6.909005 7.245237 2.376312 3.530050 3.747301 4.331788 0.000000 7.645070 7.459076 8.252072 2.736259 2.630571 4.115120 2.176817 4.896258 5.023001 6.361567 6.259465 6.903684 1.084914 3.434107 2.149289 3.888380 3.406490 2.551534 2.246844 3.710123 4.660466 4.915904 0.000000 7.969823 7.248925 8.164384 2.654240 4.079802 4.861265 2.177042 5.241755 5.690989 6.705422 6.324561 6.997581 3.430760 1.086185 3.885923 2.151482 3.409212 4.395017 4.703129 2.361726 4.980679 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8.831551 10.086763 9.421397 10.398832 3.452662 3.447596 2.184164 2.187325 1.094730 6.500608 6.133181 5.883311 7.391827 8.857760 4.343623 4.351860 2.516579 2.521788 0.000000 2.461213 3.986003 0.994922 7.001184 6.211943 4.707108 8.391262 4.426626 3.929245 2.531453 3.253964 1.964290 9.149850 9.246290 10.547085 10.627629 11.233654 6.531415 6.682741 6.701739 5.383643 4.632762 8.783285 8.933855 11.198221 11.332310 12.323747 0.000000 0.7068069 0.1466174 0.1262605 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 43753 LenC2= 7305 LenP2D= 23377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1550.75698196825 -1550.82562401036 -0.068642042114 -1551.02109201326 -0.195468002898 -1551.03336132916 -0.012269315898 -1551.05184613971 -0.018484810557 -1551.05248222855 -0.000636088838 -1551.05250865206 -0.000026423513 -1551.05252855540 -0.000019903335 -1551.05261660882 -0.000088053421 -1551.05261584823 0.000000760592 -1551.05261711638 -0.000001268149 -1551.05261719932 -0.000000082940 -1551.05261721655 -0.000000017234 -1551.05261721742 -0.000000000872 -1551.05261721746 -0.000000000038 -1551.05261721751 -0.000000000050 -1551.05261722 16 1.546139243096e+03 -6.231877918292e+03 1.846309627903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13185396e-01 -8.83679243e-01 1.28253743e-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 25 26 27 28 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030942391 -0.042772936 -0.000869850 0.019901802 0.042867551 -0.012079941 0.029013537 -0.005687897 -0.006385187 -0.002693930 -0.013469777 0.010540083 -0.007192351 0.009874868 0.002907766 -0.008107691 -0.001321051 0.004547155 0.017950834 0.008788545 -0.008287887 -0.006946173 0.005017127 0.000667726 -0.003127851 -0.004484061 0.001599269 -0.023045706 0.032181604 0.000587089 -0.016179169 -0.031822833 0.008929027 -0.008857606 0.003442747 0.001735954 0.004583432 -0.000256896 0.003002109 0.000945883 0.000292967 0.001006483 -0.005293616 -0.001414395 0.008693659 -0.005700357 -0.000987278 -0.009685407 -0.011074802 -0.000049005 0.000958646 0.000754366 0.000801425 -0.002039358 0.000740222 -0.003786433 -0.004417776 0.000164238 0.001436408 -0.002161000 0.000340569 -0.000521555 0.000168055 -0.001261769 -0.001162563 0.000563741 0.003678882 -0.000198397 0.004971252 0.004604143 0.000687824 -0.005788304 -0.001813017 -0.000265731 0.003787982 -0.002077497 -0.000147233 -0.003716123 -0.006245443 -0.000153977 0.000284792 -0.004003322 0.003110951 0.000480046 0.042867551 0.011365196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1551.06848593008 -1551.06854085933 -0.000054929254 -1551.06854061697 0.000000242369 -1551.06854122468 -0.000000607713 -1551.06854129732 -0.000000072641 -1551.06854130456 -0.000000007243 -1551.06854130481 -0.000000000246 -1551.06854130491 -0.000000000099 -1551.06854130490 0.000000000010 -1551.06854130 9 1.545312698962e+03 -6.191837032041e+03 1.826694467485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.736944 -100.713626 -18.819037 -14.017554 -10.007684 -9.991723 -9.985132 -9.954269 -9.947718 -9.945059 -9.941457 -9.935847 -9.901655 -9.901418 -9.898785 -9.897693 -9.891801 -9.215735 -9.192439 -7.041288 -7.028119 -7.027320 -7.018660 -7.004438 -7.003671 -1.004023 -0.863890 -0.836523 -0.810487 -0.775619 -0.759124 -0.715855 -0.687264 -0.672638 -0.667043 -0.630294 -0.583944 -0.566080 -0.546771 -0.533816 -0.523087 -0.484201 -0.478159 -0.452324 -0.432968 -0.425648 -0.424155 -0.410052 -0.404484 -0.396838 -0.385457 -0.378149 -0.369990 -0.362084 -0.350804 -0.332505 -0.331909 -0.329236 -0.320938 -0.312025 -0.305792 -0.297146 -0.290772 -0.274837 -0.260673 -0.238835 -0.220911 -0.219381 -0.170650 -0.068530 -0.060516 -0.058470 -0.032471 -0.016310 -0.008226 0.034500 0.061453 0.067303 0.083285 0.090016 0.108960 0.109946 0.126871 0.136204 0.138199 0.145526 0.149868 0.152789 0.159484 0.161429 0.183521 0.191951 0.212003 0.219019 0.223193 0.241398 0.248669 0.255258 0.261529 0.272611 0.284964 0.290848 0.297638 0.305442 0.319483 0.321546 0.326352 0.333710 0.337820 0.341994 0.353115 0.357096 0.365499 0.370243 0.372228 0.376550 0.380347 0.392740 0.393992 0.401802 0.405325 0.411491 0.420305 0.430621 0.434227 0.445746 0.462017 0.468723 0.479447 0.486303 0.493065 0.498579 0.501037 0.511962 0.550262 0.585276 0.598678 0.608115 0.619446 0.630535 0.632990 0.635673 0.651915 0.659469 0.664253 0.675830 0.685579 0.712374 0.725966 0.731289 0.741953 0.767222 0.800620 0.819025 0.834862 0.851999 0.883666 0.910421 0.917536 0.924950 0.944334 0.951355 0.964890 0.986840 0.998439 1.027142 1.029861 1.052964 1.070921 1.084952 1.106943 1.122079 1.137920 1.147264 1.187109 1.266563 1.290617 1.299149 1.336386 1.367199 1.489169 1.535028 1.707687 5.844764 5.869364 5.878010 5.892165 5.902236 5.906636 8.778848 8.838246 22.246662 22.299984 22.509219 22.530801 22.551761 22.560644 22.604987 22.628801 22.640315 22.673104 22.682000 22.758612 22.776765 31.540446 41.495464 217.676815 217.747801 137.016901 137.016893 29.116448 22.046227 15.955632 15.955309 15.955419 15.957785 15.957477 15.955091 15.954018 15.953678 15.956356 15.956102 15.955243 15.955286 15.956334 21.398433 21.398390 20.479804 20.496800 20.498494 20.478755 20.497846 20.498480 2.562002 1.798943 2.006301 2.523066 2.190160 1.741314 1.923704 2.106120 1.626132 1.696647 1.653665 1.776100 1.645140 1.592134 1.554926 1.615052 1.256532 1.347822 1.512311 1.476500 1.416552 1.717815 1.747265 1.309538 1.243907 1.346481 1.463157 1.222020 1.774604 1.638733 1.762144 1.879561 1.489679 1.568896 1.479180 2.377777 1.459182 1.860534 2.441071 1.285691 1.737134 1.319430 1.653877 1.490347 1.568086 2.703889 1.789475 1.360036 1.525331 2.734353 1.781811 1.257462 1.893810 1.306066 1.317631 1.618047 1.298034 1.408564 1.482852 1.427573 1.212305 1.817492 1.709784 1.349630 1.306179 1.400314 1.519701 1.429178 1.392392 1.052738 1.339180 1.474546 1.310453 1.200279 1.743536 1.290548 1.476550 1.290803 1.651114 1.958459 1.473677 1.628458 1.579113 1.460177 1.527191 1.914343 1.775442 1.948950 2.155976 1.755932 2.019531 1.717801 2.193348 1.882502 1.999554 1.659231 1.762687 1.751443 1.990134 1.845025 2.437642 1.769762 1.814523 1.767365 2.235199 2.064373 2.275679 2.055192 2.418025 2.862022 2.693052 2.548445 2.499403 2.662095 2.691270 3.098935 2.503755 2.337452 2.048393 2.954669 2.758194 3.116243 3.026431 2.616021 2.666931 2.784877 2.542062 2.612834 2.842573 2.957136 2.720210 2.758261 2.899993 2.825404 2.845046 3.018517 2.903962 2.872352 2.925204 2.985217 3.020003 3.030679 2.890420 2.993239 2.879595 3.174145 2.622915 2.787128 3.571944 2.526727 2.812128 2.906459 2.692208 2.905124 3.013125 2.906703 3.927542 5.058337 16.516292 16.516871 16.575929 16.515637 16.567634 16.524929 34.851633 34.889020 57.407202 57.410270 57.413520 57.406610 57.408584 57.405807 57.401311 57.386264 57.391175 57.398228 57.396324 57.383719 57.380857 80.070700 105.845847 561.912754 561.982862 1.545312698962D+03 PT1936.200S 2018-01-16T01:02:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H H H 0.000052 0.043290 -0.391716 -0.404745 -0.508494 0.502592 0.427548 -0.363762 -0.480981 -0.317183 -0.304052 0.482803 -0.341309 -0.425007 -0.233900 -0.203459 -0.268957 0.221849 0.218132 0.278508 0.284913 0.265269 0.241815 0.227027 0.224491 0.225303 0.230569 0.369406 0.00000 -9.99172 -9.98513 -9.95427 -9.94772 -9.94506 -9.94146 -9.93585 -9.90166 -9.90142 -9.89878 -9.89769 -9.89180 -9.21574 -9.19244 -7.04129 -7.02812 -7.02732 -7.01866 -7.00444 -7.00367 -1.00402 -0.86389 -0.83652 -0.81049 -0.77562 -0.75912 -0.71586 -0.68726 -0.67264 -0.66704 -0.63029 -0.58394 -0.56608 -0.54677 -0.53382 -0.52309 -0.48420 -0.47816 -0.45232 -0.43297 -0.42565 -0.42416 -0.41005 -0.40448 -0.39684 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-0.17634 0.29675 0.73690 0.53547 0.41354 0.65121 0.03581 0.05664 0.46000 0.02258 -0.13147 -0.08597 -0.01185 0.03757 -0.14447 0.03945 0.01607 0.45139 -0.00035 0.00003 -0.01057 -0.18772 0.00646 -0.05516 -0.19221 0.02056 -0.00354 -0.00327 -0.02418 0.05397 0.00335 -0.00105 0.03475 -0.02421 0.00215 0.03012 -0.01867 -0.01890 -0.00014 0.00121 -0.00203 -0.03890 0.00634 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97484 1.01004 1.08831 0.93661 1.79269 1.79217 1.80239 0.22798 0.22825 0.22776 0.79606 0.78710 0.91424 0.76847 0.77002 0.96901 0.74384 1.22401 0.97482 1.00994 1.09337 0.92328 1.80238 1.78557 1.79930 0.22705 0.22870 0.22793 0.92191 0.70440 0.87568 0.92749 0.62987 0.90749 1.13231 0.85941 0.95201 0.89367 0.98696 1.18072 1.28703 0.22794 0.36792 0.49513 1.15907 0.83123 0.81053 0.74745 0.95642 1.21428 0.95259 0.14606 0.47586 0.14753 1.17426 0.81420 0.72698 0.69898 0.84470 0.95048 0.86088 0.07517 0.22667 0.11553 1.17437 0.81400 0.75194 0.40848 0.89680 0.89070 0.80366 -0.14654 -0.25091 0.16483 1.17442 0.81414 0.76990 0.29066 0.82891 0.79096 0.94495 -0.08297 0.17489 -0.18030 1.17435 0.81398 0.74877 0.55331 0.91194 0.91703 0.79591 0.10494 0.16242 0.20225 1.17435 0.81403 0.74974 0.54510 0.89211 0.93006 0.80536 0.12412 0.21838 0.22774 1.17442 0.81395 0.73619 0.69218 0.86115 0.81032 0.88239 0.07910 -0.03623 0.23045 1.17442 0.81394 0.73812 0.69979 0.93478 0.78088 0.84192 0.05106 -0.01447 0.22224 1.17437 0.81397 0.76910 0.26555 0.79431 0.91451 0.84487 -0.00142 -0.16660 0.13390 1.17431 0.81418 0.74610 0.52090 0.91487 0.81882 0.90286 0.06711 0.27068 0.13487 1.17433 0.81417 0.74553 0.53619 0.91463 0.81120 0.90489 0.12033 0.26102 0.14122 1.17443 0.81412 0.75526 0.53156 0.91099 0.75696 0.93032 0.02142 0.23052 0.10030 1.17443 0.81416 0.75758 0.51187 0.91252 0.75859 0.92762 0.01308 0.24006 0.08654 1.17438 0.81423 0.75027 0.52418 0.92730 0.79170 0.89696 0.15585 0.25250 -0.01503 0.51345 0.26381 0.51073 0.26211 0.49753 0.20706 0.50802 0.20046 0.51043 0.22250 0.51822 0.25213 0.51551 0.26749 0.51670 0.26414 0.51647 0.26257 0.51597 0.25808 0.47301 0.15994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H H H -0.053809 -0.007045 -0.383110 -0.441022 -0.487858 0.492675 0.474441 -0.384895 -0.480992 -0.243909 -0.242696 0.457430 -0.364701 -0.423494 -0.225878 -0.196445 -0.272340 0.222734 0.227163 0.295408 0.291516 0.267066 0.229645 0.217000 0.219161 0.220958 0.225950 0.367045 0.00000 1.65650256e-02 -8.69074342e-01 2.47225990e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0421 -2.2090 0.6284 2.2970 -115.7062 -118.6567 -108.2801 -8.4571 2.2006 -0.7462 -1.4919 -4.4424 5.9342 -8.4571 2.2006 -0.7462 -125.9150 -19.9499 5.8281 -45.1938 -31.3737 11.4909 -74.7103 -5.5699 6.3592 12.5944 -8072.5014 -1340.4668 -558.6690 -126.7998 43.4994 189.6791 230.1499 20.5309 239.2045 -1825.6080 -1504.2819 -326.7866 87.2535 11.5405 50.6932 0 -1551.0685413 6.986E-9 6.387E-5 -1.1091654,-3.3027852,4.4119506,-6.2876104,1.6360892,-0.5547558 C01[X(C13H11Cl2N1O1)] 0.016565 -0.8690743 0.247226 @ 0.000058589 -0.000047623 0.000007836 -0.000006560 -0.000000926 0.000002037 -0.000255415 -0.000061683 0.000055879 0.000094690 0.000075726 -0.000038091 0.000021096 -0.000005864 -0.000034848 -0.000004609 0.000031582 -0.000016421 -0.000125726 -0.000010472 0.000075581 0.000015528 0.000043847 -0.000007681 0.000060946 -0.000071949 0.000014428 -0.000192876 0.000135784 -0.000026645 -0.000070897 -0.000070181 0.000042722 0.000353308 0.000058289 -0.000071619 0.000029634 -0.000011234 -0.000020166 0.000012838 0.000006982 -0.000023487 -0.000027094 0.000010962 -0.000019595 0.000016486 -0.000005936 0.000006146 0.000025528 -0.000009669 0.000021067 0.000011318 -0.000015937 0.000026481 -0.000013997 0.000001286 -0.000001327 0.000000143 -0.000042618 0.000004436 -0.000004062 -0.000013520 -0.000004145 -0.000000891 0.000015081 -0.000004179 -0.000027880 -0.000005509 -0.000012988 -0.000009662 0.000002482 0.000020913 0.000001266 -0.000001796 -0.000005675 0.000000230 -0.000005234 0.000009126 0.000009640 -0.000007348 0.000001711 0.000028429 0.000005478 -0.000001499 257.0511999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000241457 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.0511999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11163.inp" -scrdir="/scratch/" chk=000241457-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 000241457 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 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000067 0.067047 0.022261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.969988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1268.7613649485 208 476 208 69 69 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552188 0.000000 3.063283 2.991584 0.000000 6.396400 5.516169 6.457761 0.000000 5.360968 5.331389 5.776452 1.464674 0.000000 4.127739 4.114205 4.253340 2.466903 1.523613 0.000000 7.735354 6.658184 7.828589 1.402578 2.529934 3.794937 0.000000 4.623674 2.785791 3.717266 2.974101 2.552565 1.418889 4.242890 0.000000 2.812379 4.626923 3.762769 3.645542 2.552913 1.414397 4.958639 2.442107 0.000000 1.833721 4.084311 2.475989 4.794044 3.834451 2.431455 6.163869 2.790167 1.403555 0.000000 4.092008 1.809262 2.422514 4.319469 3.844583 2.449974 5.617269 1.403626 2.817669 2.412713 0.000000 2.780181 2.783509 1.386989 5.116583 4.390179 2.866876 6.489906 2.463998 2.478654 1.417241 1.418622 0.000000 8.304178 7.562587 8.633355 2.476926 2.980443 4.445429 1.425867 5.053122 5.516625 6.814265 6.455710 7.264401 0.000000 8.756968 7.201417 8.630686 2.441779 3.815737 4.885781 1.427683 5.106679 6.061196 7.167672 6.395055 7.359347 2.452216 0.000000 9.708412 8.765791 10.007328 3.756625 4.392220 5.847992 2.460137 6.376423 6.926491 8.225466 7.778921 8.647124 1.412316 2.817060 0.000000 10.091692 8.459193 10.003109 3.733114 4.991518 6.185353 2.463025 6.418430 7.361533 8.515534 7.728416 8.724573 2.825351 1.407239 2.435263 0.000000 10.535371 9.181752 10.641296 4.261776 5.240440 6.606646 2.859764 6.979141 7.751184 8.998058 8.354526 9.312992 2.460468 2.455227 1.412682 1.416925 0.000000 5.260516 6.235125 6.250836 2.148812 1.113613 2.165290 2.963946 3.459673 2.623900 4.023329 4.613959 4.881237 3.179910 4.251924 4.533440 5.332217 5.464460 0.000000 5.919963 5.561638 6.209477 2.096199 1.109419 2.159299 2.731528 2.918693 3.190149 4.391732 4.212200 4.853193 2.736185 4.108357 4.089804 5.104481 5.112742 1.780026 0.000000 6.236837 5.220199 6.148336 1.020550 2.127070 2.601681 2.080600 2.913161 3.669670 4.653482 4.097402 4.876695 3.367318 2.606072 4.535299 4.005088 4.806032 2.723062 2.964170 0.000000 5.717693 2.911075 4.587858 2.755968 2.754882 2.179698 3.803902 1.094106 3.434604 3.884250 2.166399 3.449203 4.652846 4.524869 5.864685 5.765778 6.355462 3.822615 2.927966 2.759966 0.000000 2.938929 5.720837 4.642310 3.952551 2.774777 2.186156 5.134179 3.441804 1.094081 2.168435 3.911580 3.460163 5.530420 6.294429 6.905561 7.523210 7.804191 2.381821 3.415227 4.069854 4.350479 0.000000 7.798159 7.510682 8.330944 2.743504 2.662978 4.135726 2.195866 4.905053 5.073070 6.396953 6.273585 6.957241 1.094605 3.453167 2.168057 3.919571 3.442366 2.715603 2.170154 3.736555 4.663862 4.995064 0.000000 8.615114 6.813025 8.296245 2.665267 4.128571 4.917104 2.186789 4.970833 6.059018 7.027451 6.129290 7.103773 3.447824 1.097841 3.914877 2.174587 3.447796 4.632624 4.610526 2.396355 4.398449 6.390944 4.365271 0.000000 10.257174 9.528121 10.690762 4.639925 5.035094 6.513198 3.446961 7.110006 7.518151 8.840463 8.505860 9.325690 2.167470 3.913425 1.096404 3.432401 2.177191 5.071310 4.570950 5.493136 6.637361 7.415270 2.477588 5.011253 0.000000 10.897208 9.017636 10.682417 4.605531 5.948136 7.046543 3.450322 7.175487 8.222463 9.317094 8.421606 9.452350 3.921557 2.165480 3.432426 1.096244 2.182232 6.307415 6.125759 4.700482 6.478665 8.419765 5.015775 2.491111 4.344312 0.000000 11.614965 10.194523 11.723870 5.356446 6.312892 7.692244 3.954493 8.049104 8.831551 10.086762 9.421397 10.398832 3.452662 3.447596 2.184164 2.187324 1.094730 6.500608 6.133180 5.883311 7.391827 8.857760 4.343623 4.351859 2.516578 2.521788 0.000000 2.461212 3.986002 0.994922 7.001184 6.211942 4.707107 8.391261 4.426625 3.929244 2.531453 3.253963 1.964290 9.149850 9.246289 10.547085 10.627629 11.233654 6.531414 6.682740 6.701738 5.383643 4.632761 8.783284 8.933854 11.198221 11.332309 12.323746 0.000000 C13H11Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.0511999999999 AuxInfo=1/0/N:17,15,16,13,14,8,9,5,6,7,11,10,12,2,1,4,3/E:(2,3)(4,5)(6,7)(11,12)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3/rA:28ClClONCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s6;s1s9;s2s8;s3s10s11;s7;s7;s13;s14;s15s16;s5;s5;s4;s8;s9;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7068070 0.1466174 0.1262605 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= 8778 NPrTT= 43753 LenC2= 7305 LenP2D= 23377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1550.79364309135 -1550.49831178398 0.295331307365 -1550.85010147834 -0.351789694361 -1550.81132440694 0.038777071399 -1551.04578584879 -0.234461441846 -1551.06515816125 -0.019372312459 -1551.06791252443 -0.002754363180 -1551.06835149746 -0.000438973031 -1551.06842855405 -0.000077056591 -1551.06843292872 -0.000004374665 -1551.06843493806 -0.000002009343 -1551.06855668099 -0.000121742932 -1551.06855663134 0.000000049653 -1551.06855679968 -0.000000168337 -1551.06855697114 -0.000000171462 -1551.06855699316 -0.000000022021 -1551.06855699334 -0.000000000175 -1551.06855699337 -0.000000000033 -1551.06855699337 0.000000000001 -1551.06855699 19 1.545312626001e+03 -6.191836636048e+03 1.826694088106e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810807. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.10D-14 1.15D-09 XBig12= 5.16D+02 1.22D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.10D-14 1.15D-09 XBig12= 1.15D+02 1.91D+00. 84 vectors produced by pass 2 Test12= 1.10D-14 1.15D-09 XBig12= 5.24D-01 1.06D-01. 84 vectors produced by pass 3 Test12= 1.10D-14 1.15D-09 XBig12= 7.29D-04 3.23D-03. 70 vectors produced by pass 4 Test12= 1.10D-14 1.15D-09 XBig12= 1.83D-07 3.73D-05. 12 vectors produced by pass 5 Test12= 1.10D-14 1.15D-09 XBig12= 1.54D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.15D-09 XBig12= 3.00D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 420 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.831 8.993 163.924 -11.165 13.752 99.820 446.660 12.249 324.327 -31.349 38.958 182.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1552.900S 2018-01-16T01:09:34.000+01:00 -100.73695 -100.71364 -18.81904 -14.01755 -10.00769 -9.99172 -9.98514 -9.95427 -9.94771 -9.94507 -9.94147 -9.93586 -9.90165 -9.90141 -9.89878 -9.89769 -9.89180 -9.21574 -9.19245 -7.04130 -7.02813 -7.02733 -7.01868 -7.00445 -7.00368 -1.00403 -0.86389 -0.83653 -0.81049 -0.77562 -0.75912 -0.71586 -0.68727 -0.67264 -0.66704 -0.63029 -0.58395 -0.56608 -0.54677 -0.53382 -0.52309 -0.48420 -0.47816 -0.45233 -0.43297 -0.42565 -0.42416 -0.41006 -0.40449 -0.39684 -0.38546 -0.37815 -0.36999 -0.36209 -0.35081 -0.33251 -0.33191 -0.32924 -0.32094 -0.31202 -0.30580 -0.29714 -0.29078 -0.27485 -0.26067 -0.23884 -0.22091 -0.21939 -0.17065 -0.06854 -0.06052 -0.05847 -0.03246 -0.01631 -0.00823 0.03449 0.06146 0.06730 0.08328 0.09002 0.10896 0.10995 0.12687 0.13620 0.13820 0.14553 0.14987 0.15278 0.15949 0.16143 0.18353 0.19197 0.21201 0.21903 0.22321 0.24140 0.24865 0.25528 0.26153 0.27262 0.28494 0.29085 0.29765 0.30546 0.31949 0.32158 0.32639 0.33374 0.33785 0.34199 0.35312 0.35709 0.36551 0.37025 0.37223 0.37656 0.38034 0.39274 0.39400 0.40182 0.40535 0.41150 0.42032 0.43068 0.43424 0.44576 0.46202 0.46870 0.47946 0.48633 0.49307 0.49859 0.50104 0.51196 0.55026 0.58529 0.59867 0.60811 0.61943 0.63054 0.63299 0.63571 0.65189 0.65946 0.66418 0.67577 0.68557 0.71237 0.72596 0.73131 0.74195 0.76721 0.80062 0.81898 0.83486 0.85199 0.88366 0.91041 0.91751 0.92495 0.94432 0.95135 0.96489 0.98682 0.99849 1.02708 1.02986 1.05299 1.07093 1.08495 1.10695 1.12216 1.13792 1.14730 1.18711 1.26656 1.29061 1.29915 1.33641 1.36719 1.48915 1.53508 1.70768 5.84474 5.86933 5.87801 5.89214 5.90221 5.90659 8.77883 8.83823 22.24666 22.29999 22.50921 22.53080 22.55177 22.56065 22.60498 22.62880 22.64032 22.67310 22.68200 22.75860 22.77677 31.54045 41.49546 217.67680 217.74779 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O N C C C C C C C C C C C C C H H H H H H H H H H H -0.053859 -0.007058 -0.383126 -0.441166 -0.487587 0.492446 0.474592 -0.384975 -0.480895 -0.243879 -0.242611 0.457488 -0.364701 -0.423524 -0.225870 -0.196445 -0.272418 0.222687 0.227112 0.295401 0.291539 0.267078 0.229650 0.216993 0.219155 0.220941 0.225999 0.367033 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 16 17 Cl Cl O N C C C C C C C C C C C C C -0.053859 -0.007058 -0.016093 -0.145764 -0.037788 0.492446 0.474592 -0.093436 -0.213817 -0.243879 -0.242611 0.457488 -0.135051 -0.206532 -0.006715 0.024496 -0.046419 0.00000 -5.98873679e-02 -8.87796310e-01 1.57740680e-01 2.64830782e+02 8.99275793e+00 1.63923981e+02 -1.11652426e+01 1.37520673e+01 9.98196339e+01 -4.8047 0.0022 0.0023 0.0025 3.8604 6.9765 20.0493 27.2610 46.8995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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