Gaussian 09 GINC-KIMIK2022 CBGUSER 000294662 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 285.0612999999998 0 1 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1587.inp" -scrdir="/scratch/" chk=000294662.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 000294662 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 13 13 14 14 15 15 17 17 18 18 16 19 8 12 12 7 8 7 10 12 11 9 13 14 15 20 16 21 17 22 18 23 16 24 19 25 19 26 1.7214 1.7225 1.3821 1.4419 1.1972 1.409 1.3112 1.4184 1.412 1.4559 1.4124 1.4712 1.4077 1.4081 1.3862 1.0949 1.3862 1.0929 1.3957 1.0955 1.3945 1.0961 1.4092 1.0908 1.3976 1.0908 1.3985 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 7 10 5 5 6 3 3 5 8 8 13 6 6 15 7 7 16 3 3 4 9 9 17 9 9 18 10 10 16 1 1 11 13 13 19 14 14 19 2 2 17 3 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 18 18 18 19 19 19 12 8 10 12 12 6 11 11 5 9 9 13 14 14 15 20 20 16 21 21 4 6 6 17 22 22 18 23 23 16 24 24 11 15 15 19 25 25 19 26 26 17 18 18 121.4835 119.5548 119.899 119.7095 120.3915 120.777 119.0877 120.1353 123.4694 111.7012 124.8294 119.71 119.9668 120.3233 120.1233 119.0822 120.7946 118.0974 119.7346 122.168 112.5684 115.0059 132.4257 119.8987 119.9258 120.1756 119.9988 119.659 120.3422 118.9708 120.9316 120.0977 118.9355 118.2902 122.7744 118.8276 120.5361 120.6363 118.7536 120.6004 120.646 118.9131 118.8888 122.1981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 8 8 7 7 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 3 3 5 5 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 10 10 24 24 13 13 25 25 14 14 26 26 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 8 8 12 12 7 7 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 5 9 4 6 6 11 3 9 5 11 5 11 15 20 15 20 3 4 3 4 16 21 16 21 13 14 13 14 17 22 17 22 18 23 18 23 16 24 16 24 1 15 1 15 19 25 19 25 19 26 19 26 1 11 1 11 2 18 2 18 2 17 2 17 0.0145 179.9831 -179.9928 0.0003 0.0125 -179.9868 -0.0208 -179.9853 -179.9997 -0.0005 0.0017 -179.999 0.0012 -179.9989 179.9997 -0.0003 -0.0076 179.9838 179.9939 -0.0148 179.9985 -0.0012 -0.0008 179.9995 179.9312 -0.0692 -0.1006 179.8989 -179.9962 0.0035 0.0043 -179.9961 179.9966 0.0012 -0.0038 -179.9992 -0.0006 -179.9983 179.9994 0.0017 -179.9997 0.0014 0.0 -179.9989 -0.0026 179.9965 179.9978 -0.0031 0.0016 -179.9973 179.997 -0.002 -179.9996 -0.0007 -0.0018 179.997 -179.9994 0.0004 0.0015 -179.9987 179.9999 0.0001 -0.0012 179.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7725 LenP2D= 25101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.21D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01147 0.01287 0.01441 0.01710 0.01734 0.01759 0.01805 0.01853 0.02003 0.02036 0.02041 0.02061 0.02076 0.02104 0.02109 0.02114 0.02117 0.02125 0.02134 0.02139 0.02140 0.02188 0.02354 0.14435 0.16000 0.16000 0.16000 0.16004 0.16014 0.16024 0.16274 0.22003 0.22462 0.23167 0.23822 0.24526 0.24804 0.25000 0.25000 0.25000 0.25000 0.25145 0.25466 0.27505 0.29026 0.33377 0.34149 0.34186 0.34261 0.34498 0.34712 0.34723 0.34781 0.36240 0.37211 0.37994 0.39650 0.41085 0.41517 0.41771 0.42796 0.43565 0.43958 0.44813 0.45285 0.46034 0.46433 0.46891 0.47472 0.48736 0.63879 1.03845 RFO step: Lambda=-8.54828016D-06. 1 2 3 0.00168593 0.00000156 0.00000000 0.00000084 0.00000027 0.00000027 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 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 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 3.43042 3.43520 2.67114 2.76783 2.34416 2.65323 2.49127 2.71227 2.68115 2.77428 2.68355 2.78206 2.68785 2.68648 2.65351 2.06817 2.64687 2.06445 2.65820 2.06651 2.66221 2.06565 2.68051 2.06599 2.66749 2.06667 2.66436 2.06674 2.11295 2.06719 2.09786 2.09270 2.09263 2.13264 2.06811 2.08244 2.16901 1.97230 2.14188 2.08038 2.11522 2.08758 2.10149 2.07439 2.10731 2.07612 2.07455 2.13251 2.04416 1.99189 2.24714 2.10226 2.07240 2.10853 2.09976 2.08610 2.09733 2.06965 2.11377 2.09977 2.07553 2.06884 2.13882 2.07331 2.10877 2.10110 2.07504 2.10719 2.10096 2.07642 2.07835 2.12842 -0.00004 3.14140 -3.14154 0.00010 0.00007 -3.14152 -0.00004 -3.14148 3.14158 -0.00001 -0.00001 3.14158 0.00001 -3.14158 -3.14158 0.00001 -0.00008 3.14158 3.14152 -0.00001 3.14159 0.00000 0.00000 -3.14159 -3.14148 0.00009 -0.00003 3.14154 -3.14159 -0.00001 0.00002 -3.14158 -3.14159 0.00002 -0.00002 -3.14159 0.00000 3.14158 -3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14157 3.14159 -0.00001 0.00000 3.14159 3.14158 -0.00002 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 -0.00002 -0.00003 0.00056 -0.00127 -0.00074 -0.00009 -0.00113 -0.00008 -0.00007 0.00011 0.00009 -0.00025 -0.00019 -0.00027 0.00020 0.00000 -0.00008 -0.00012 0.00016 0.00008 0.00019 0.00009 -0.00021 -0.00012 -0.00012 -0.00014 -0.00014 -0.00014 0.00016 0.00023 -0.00002 0.00000 0.00002 -0.00024 0.00005 0.00019 -0.00012 -0.00023 0.00034 -0.00007 -0.00017 0.00025 -0.00006 -0.00003 0.00009 -0.00032 0.00026 0.00007 0.00018 -0.00004 -0.00014 -0.00009 0.00005 0.00005 -0.00009 0.00000 0.00009 -0.00009 0.00004 0.00005 -0.00017 -0.00014 0.00031 -0.00017 0.00008 0.00009 -0.00017 0.00004 0.00013 -0.00016 -0.00012 0.00027 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00188 0.00192 0.00077 -0.00062 0.00037 0.00004 0.00001 -0.00004 -0.00026 -0.00022 0.00008 0.00004 0.00015 0.00002 0.00010 0.00001 -0.00041 -0.00002 -0.00006 0.00001 0.00007 -0.00005 -0.00046 -0.00011 -0.00038 -0.00010 -0.00048 -0.00011 -0.00038 0.00032 0.00034 -0.00034 0.00000 -0.00005 0.00022 -0.00016 -0.00029 0.00006 0.00023 -0.00010 0.00015 -0.00005 -0.00006 0.00000 0.00005 -0.00053 0.00023 0.00029 -0.00031 0.00075 -0.00044 0.00012 -0.00025 0.00013 0.00010 -0.00001 -0.00009 -0.00058 0.00013 0.00045 -0.00062 -0.00036 0.00099 -0.00057 0.00036 0.00021 -0.00056 0.00029 0.00027 -0.00053 -0.00044 0.00097 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00005 0.00005 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 0.00001 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 -0.00032 -0.00038 0.00096 -0.00316 -0.00073 -0.00030 -0.00186 -0.00006 0.00000 0.00061 0.00020 -0.00091 -0.00046 -0.00063 0.00049 -0.00003 0.00003 -0.00036 0.00041 0.00022 0.00043 0.00031 -0.00031 -0.00029 -0.00004 -0.00037 -0.00007 -0.00036 0.00061 0.00063 -0.00025 0.00032 -0.00007 -0.00088 -0.00002 0.00090 -0.00036 -0.00104 0.00140 -0.00028 -0.00083 0.00111 -0.00016 -0.00033 0.00049 -0.00121 0.00123 -0.00001 0.00092 -0.00032 -0.00060 -0.00048 0.00028 0.00020 -0.00045 -0.00009 0.00054 -0.00020 0.00016 0.00004 -0.00047 -0.00045 0.00093 -0.00052 0.00018 0.00035 -0.00052 -0.00003 0.00055 -0.00050 -0.00037 0.00087 -0.00008 0.00030 0.00011 -0.00006 -0.00010 -0.00013 0.00016 -0.00026 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00012 -0.00008 0.00010 -0.00010 0.00003 0.00003 0.00000 0.00000 -0.00026 -0.00023 0.00012 0.00015 -0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00156 0.00153 0.00174 -0.00378 -0.00036 -0.00027 -0.00185 -0.00010 -0.00027 0.00039 0.00028 -0.00087 -0.00031 -0.00062 0.00058 -0.00002 -0.00037 -0.00038 0.00035 0.00023 0.00050 0.00026 -0.00077 -0.00040 -0.00042 -0.00047 -0.00055 -0.00047 0.00023 0.00095 0.00009 -0.00002 -0.00007 -0.00093 0.00020 0.00074 -0.00065 -0.00099 0.00163 -0.00037 -0.00068 0.00105 -0.00022 -0.00033 0.00055 -0.00174 0.00146 0.00028 0.00061 0.00043 -0.00103 -0.00036 0.00003 0.00033 -0.00035 -0.00010 0.00045 -0.00078 0.00029 0.00049 -0.00110 -0.00081 0.00191 -0.00109 0.00053 0.00056 -0.00108 0.00026 0.00082 -0.00103 -0.00080 0.00183 -0.00007 0.00029 0.00010 -0.00007 -0.00010 -0.00012 0.00016 -0.00023 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00012 -0.00008 0.00010 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00018 -0.00015 0.00017 0.00020 -0.00001 0.00001 -0.00004 -0.00002 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 3.43198 3.43673 2.67288 2.76405 2.34380 2.65297 2.48941 2.71217 2.68088 2.77466 2.68384 2.78118 2.68754 2.68586 2.65410 2.06816 2.64650 2.06407 2.65855 2.06674 2.66271 2.06592 2.67975 2.06559 2.66707 2.06620 2.66381 2.06627 2.11317 2.06814 2.09795 2.09268 2.09256 2.13170 2.06830 2.08318 2.16836 1.97131 2.14351 2.08001 2.11454 2.08864 2.10127 2.07406 2.10786 2.07438 2.07601 2.13279 2.04477 1.99231 2.24611 2.10190 2.07243 2.10886 2.09941 2.08600 2.09778 2.06887 2.11406 2.10026 2.07443 2.06803 2.14073 2.07222 2.10930 2.10166 2.07396 2.10744 2.10178 2.07539 2.07755 2.13025 -0.00011 -3.14150 -3.14144 0.00003 -0.00003 3.14154 0.00011 3.14147 3.14156 -0.00001 -0.00005 3.14157 0.00001 -3.14159 -3.14157 0.00002 0.00004 3.14150 -3.14156 -0.00011 -3.14157 0.00002 0.00000 -3.14159 3.14152 -0.00006 0.00014 -3.14144 3.14159 0.00001 -0.00002 3.14158 -3.14159 -0.00001 0.00002 3.14159 -0.00001 3.14158 -3.14159 0.00000 -3.14158 0.00000 0.00001 -3.14159 0.00001 -3.14158 -3.14159 0.00000 -0.00001 3.14158 -3.14158 0.00001 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001274 0.000198 0.006795 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.543282e-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 R26 R27 R28 1 2 3 3 4 5 5 6 6 6 7 8 9 9 10 10 11 11 13 13 14 14 15 15 17 17 18 18 16 19 8 12 12 7 8 7 10 12 11 9 13 14 15 20 16 21 17 22 18 23 16 24 19 25 19 26 1.8153 1.8178 1.4135 1.4647 1.2405 1.404 1.3183 1.4353 1.4188 1.4681 1.4201 1.4722 1.4223 1.4216 1.4042 1.0944 1.4007 1.0925 1.4067 1.0935 1.4088 1.0931 1.4185 1.0933 1.4116 1.0936 1.4099 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0013|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0011|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 8 7 7 7 10 5 5 6 3 3 5 8 8 13 6 6 15 7 7 16 3 3 4 9 9 17 9 9 18 10 10 16 1 1 11 13 13 19 14 14 19 2 2 17 3 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 18 18 18 19 19 19 12 8 10 12 12 6 11 11 5 9 9 13 14 14 15 20 20 16 21 21 4 6 6 17 22 22 18 23 23 16 24 24 11 15 15 19 25 25 19 26 26 17 18 18 121.0629 118.4414 120.1984 119.9029 119.8988 122.191 118.4937 119.3153 124.2752 113.0044 122.7205 119.197 121.1933 119.6097 120.4062 118.8537 120.74 118.953 118.8632 122.1837 117.1217 114.1267 128.7516 120.4507 118.7397 120.8096 120.3074 119.5246 120.168 118.582 121.11 120.308 118.919 118.5359 122.5451 118.7921 120.8235 120.3844 118.8909 120.7329 120.3763 118.9699 119.0808 121.9493 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 12 12 8 8 8 8 7 7 10 10 12 12 7 7 12 12 7 7 10 10 5 5 6 6 3 3 5 5 8 8 14 14 8 8 13 13 6 6 20 20 7 7 21 21 9 9 22 22 9 9 23 23 10 10 24 24 13 13 25 25 14 14 26 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 8 8 12 12 7 7 8 8 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 5 9 4 6 6 11 3 9 5 11 5 11 15 20 15 20 3 4 3 4 16 21 16 21 13 14 13 14 17 22 17 22 18 23 18 23 16 24 16 24 1 15 1 15 19 25 19 25 19 26 19 26 1 11 1 11 2 18 2 18 2 17 2 -0.0026 -180.0109 -179.9972 0.0058 0.004 180.0042 -0.0026 180.0066 179.9994 -0.0008 -0.0003 179.9994 0.0007 -179.9994 -179.9995 0.0003 -0.0044 179.9991 -180.0041 -0.0007 -180.0 -0.0001 0.0002 -179.9999 180.0064 0.0054 -0.0018 -180.0028 180.0002 -0.0004 0.0011 180.0005 -179.9999 0.0012 -0.0009 180.0002 0.0 179.9995 -179.9999 -0.0003 -179.9999 0.0005 0.0002 -179.9994 -0.0007 -180.0011 -180.0001 -0.0004 0.0002 179.9997 -180.0009 -0.0013 179.9998 -0.0006 0.0002 -180.0001 180.0003 0.0 0.0007 180.0004 -180.0001 0.0002 0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.0612999999998 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.773903 0.000000 6.690484 6.603696 0.000000 6.821271 8.598384 2.199380 0.000000 5.112829 6.798308 2.372419 4.041276 0.000000 4.498641 8.734296 2.444075 2.429947 2.458179 0.000000 3.986842 8.171011 2.769402 3.643686 1.409021 1.418431 0.000000 6.295963 5.964978 1.382097 3.478252 1.311225 2.782693 2.351015 0.000000 7.579929 4.493768 2.361861 4.552693 2.467249 4.246965 3.744818 1.471212 0.000000 3.979189 10.145481 3.755201 2.996633 3.743263 1.412045 2.450017 4.193856 5.659008 0.000000 2.682080 9.159215 4.181288 4.867827 2.432150 2.453277 1.412440 3.627839 4.899322 2.831403 0.000000 5.954547 8.045184 1.441895 1.197174 2.861486 1.455910 2.485672 2.463897 3.730947 2.488702 3.781249 0.000000 7.789480 3.985659 3.669581 5.866908 2.921419 5.171180 4.329603 2.489736 1.407668 6.554227 5.194853 4.938531 0.000000 8.786803 3.984358 2.686394 4.614192 3.717421 5.016164 4.838723 2.493371 1.408137 6.392649 6.112205 4.118182 2.442520 0.000000 2.692277 10.942952 4.867908 4.376364 4.223932 2.424853 2.814920 5.005307 6.465321 1.386158 2.454041 3.757110 7.144036 7.384677 0.000000 1.721370 10.475763 5.009583 5.122031 3.686030 2.777408 2.400149 4.750877 6.121058 2.408246 1.386182 4.233281 6.537812 7.238253 1.409220 0.000000 9.138175 2.692276 4.787204 6.970721 4.316058 6.516810 5.723349 3.769876 2.426533 7.913058 6.573609 6.148913 1.395674 2.814310 8.536861 7.925680 0.000000 10.002989 2.692645 4.080597 5.951888 4.890887 6.393554 6.117814 3.772023 2.427131 7.778687 7.321112 5.509675 2.816062 1.394478 8.738880 8.513202 2.447895 0.000000 10.135986 1.722504 4.925229 6.983170 5.105036 7.013286 6.463396 4.242474 2.771264 8.424855 7.494138 6.362189 2.404670 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2.450214 4.264972 3.722962 1.472202 0.000000 4.091825 10.306877 3.779289 2.963437 3.771164 1.418801 2.474180 4.214474 5.683515 0.000000 2.777817 9.223533 4.203668 4.900213 2.426989 2.464239 1.420074 3.624301 4.877192 2.844236 0.000000 6.084308 8.254054 1.464673 1.240475 2.916368 1.468084 2.513202 2.505944 3.787298 2.498962 3.807625 0.000000 7.801958 4.097343 3.722290 6.024124 2.881698 5.174512 4.285341 2.496679 1.422350 6.557116 5.137344 4.992945 0.000000 8.904674 4.099950 2.762208 4.842479 3.733563 5.083069 4.858333 2.521179 1.421622 6.473016 6.129114 4.221106 2.458094 0.000000 2.787025 11.084585 4.910058 4.364577 4.255332 2.449771 2.851582 5.034906 6.490299 1.404178 2.472157 3.788923 7.136900 7.464090 0.000000 1.815300 10.570507 5.048712 5.136895 3.702829 2.800976 2.429865 4.768758 6.124333 2.426842 1.400666 4.269059 6.502602 7.288181 1.418467 0.000000 9.142809 2.789756 4.861757 7.167608 4.288085 6.539981 5.691407 3.792209 2.455552 7.936148 6.519882 6.229150 1.406661 2.837745 8.542980 7.895376 0.000000 10.104904 2.789950 4.170878 6.205080 4.904310 6.468958 6.137195 3.809180 2.454996 7.868045 7.330852 5.628381 2.835388 1.408779 8.820660 8.557699 2.467128 0.000000 10.189981 1.817829 5.017030 7.222475 5.102756 7.070724 6.462636 4.279431 2.807386 8.489513 7.475757 6.471813 2.425678 2.427308 9.275337 8.801279 1.411576 1.409918 0.000000 4.964142 10.876812 4.139350 2.668240 4.651304 2.170125 3.458143 4.868365 6.299426 1.094431 3.938520 2.697097 7.313429 6.900752 2.177273 3.429430 8.655052 8.309525 9.071883 0.000000 2.936514 9.000654 4.814039 5.838751 2.631878 3.449575 2.169757 3.945225 4.968713 3.936640 1.092461 4.679982 4.917928 6.327792 3.469044 2.187553 6.227651 7.396775 7.333304 5.030851 0.000000 7.000940 4.969112 4.075290 6.280299 2.530499 5.001411 3.877109 2.686216 2.171337 6.300259 4.467050 5.136037 1.093548 3.441325 6.675473 5.864844 2.179516 3.928738 3.426491 7.171453 4.070510 0.000000 9.041347 4.964103 2.389636 4.113277 4.055205 4.848608 4.940819 2.740179 2.178866 6.160156 6.311039 3.735784 3.446477 1.093097 7.294011 7.328605 3.930805 2.174228 3.422868 6.424797 6.685219 4.338791 0.000000 2.911078 12.173107 5.899884 5.060731 5.348195 3.447468 3.944653 6.110335 7.571507 2.180214 3.454314 4.676938 8.229859 8.511889 1.093273 2.184601 9.636049 9.880476 10.362133 2.528469 4.364335 7.755276 8.289515 0.000000 9.477992 2.917825 5.846427 8.157348 4.951711 7.331554 6.343063 4.674766 3.451560 8.694864 6.993525 7.162560 2.179733 3.931291 9.174490 8.391871 1.093632 3.453565 2.179501 9.482545 6.541804 2.527134 5.024375 10.260567 0.000000 11.066867 2.918696 4.814022 6.621401 5.874006 7.219255 7.037564 4.698772 3.450704 8.584674 8.289094 6.223973 3.928975 2.180717 9.626288 9.467352 3.453805 1.093672 2.177953 8.920579 8.418753 5.022380 2.517012 10.662184 4.349943 0.000000 0.7417860 0.1181781 0.1019378 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 47389 LenC2= 7696 LenP2D= 24926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.63D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.55145929818 -1661.44759441848 0.103864879701 -1661.73025501529 -0.282660596809 -1661.71361616723 0.016638848064 -1661.85511396989 -0.141497802660 -1661.88999586855 -0.034881898661 -1661.89097972070 -0.000983852150 -1661.89139128072 -0.000411560019 -1661.89142119484 -0.000029914124 -1661.89142350661 -0.000002311773 -1661.89135251651 0.000070990104 -1661.89135229183 0.000000224680 -1661.89135260483 -0.000000313002 -1661.89135290356 -0.000000298731 -1661.89135294183 -0.000000038265 -1661.89135294327 -0.000000001441 -1661.89135294338 -0.000000000110 -1661.89135294340 -0.000000000018 -1661.89135294344 -0.000000000040 -1661.89135294 19 1.656807469428e+03 -6.836328341073e+03 2.057022741899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.06774890e-01 -6.02577276e-01 -1.39795735e-04 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 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.030812223 -0.032377116 0.000000045 -0.044875794 -0.006655393 0.000007132 -0.006840149 0.000364634 -0.000020908 0.024277965 0.072653809 0.000003667 0.002046211 -0.013675565 -0.000028373 0.005121409 0.004644327 -0.000004445 -0.017000513 -0.004903437 -0.000006248 -0.004414539 -0.007315689 0.000061586 0.014241647 -0.002544812 -0.000014465 -0.003280066 0.013617340 -0.000000499 -0.011045872 -0.001939483 0.000002014 -0.013246105 -0.046027001 0.000008445 0.004664478 -0.009909765 -0.000011691 0.003214725 0.011842874 -0.000000280 0.008498712 0.001354087 0.000001588 -0.012224220 0.017790079 0.000001833 0.002908993 -0.008591071 -0.000010313 -0.001231145 0.007232236 0.000012445 0.020523864 0.004298957 -0.000002724 -0.000299076 0.000015905 0.000000070 -0.000687189 0.000927156 -0.000000426 0.000916075 0.002288577 0.000002366 -0.000715477 -0.002445450 -0.000002874 0.001869409 -0.000089435 -0.000001661 -0.001492908 -0.001479908 -0.000000269 -0.001742656 0.000924143 0.000003987 0.072653809 0.013790158 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1661.90696709100 -1661.90704726907 -0.000080178075 -1661.90700596907 0.000041300006 -1661.90706290592 -0.000056936852 -1661.90706657934 -0.000003673418 -1661.90706662701 -0.000000047673 -1661.90706671489 -0.000000087882 -1661.90706671660 -0.000000001703 -1661.90706671724 -0.000000000646 -1661.90706671735 -0.000000000111 -1661.90706671732 0.000000000031 -1661.90706672 11 1.655819102090e+03 -6.793161202466e+03 2.035986311787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -100.726870 -100.718931 -18.844782 -18.785597 -14.032983 -10.058755 -10.036869 -10.000786 -9.989738 -9.989376 -9.960490 -9.951769 -9.951064 -9.949696 -9.946516 -9.939580 -9.939308 -9.938569 -9.938264 -9.205860 -9.197931 -7.031710 -7.023677 -7.018009 -7.017308 -7.010121 -7.009463 -1.040615 -0.978172 -0.891213 -0.837524 -0.829444 -0.796031 -0.781746 -0.733075 -0.721425 -0.710326 -0.696332 -0.636038 -0.621153 -0.589959 -0.575542 -0.562572 -0.536258 -0.513461 -0.488615 -0.465451 -0.446575 -0.445451 -0.440923 -0.435292 -0.422919 -0.416095 -0.406535 -0.398193 -0.386330 -0.383962 -0.381255 -0.362811 -0.361007 -0.352681 -0.348475 -0.335197 -0.330402 -0.306813 -0.293686 -0.291041 -0.283316 -0.260084 -0.258718 -0.257200 -0.253890 -0.253010 -0.228940 -0.122398 -0.110437 -0.067954 -0.061241 -0.035967 -0.031813 -0.027367 -0.006967 0.038609 0.076348 0.087923 0.095427 0.095469 0.113907 0.117657 0.124858 0.131764 0.137664 0.141485 0.156260 0.164993 0.165780 0.180537 0.190148 0.206255 0.212480 0.223373 0.238993 0.248321 0.249357 0.254979 0.265116 0.266637 0.283322 0.286181 0.289141 0.292007 0.309261 0.315301 0.317125 0.322915 0.326372 0.334327 0.339155 0.347661 0.352613 0.358559 0.363127 0.368042 0.373089 0.374713 0.382680 0.388738 0.391784 0.397008 0.401291 0.407043 0.407565 0.417916 0.429180 0.452380 0.461020 0.482907 0.492341 0.496467 0.506969 0.516087 0.527371 0.544558 0.578826 0.587273 0.595329 0.603709 0.608206 0.612069 0.625309 0.636699 0.646445 0.663354 0.671749 0.674845 0.684589 0.701667 0.731061 0.735864 0.745761 0.774626 0.785442 0.801842 0.823127 0.830270 0.850347 0.870105 0.900526 0.918518 0.921999 0.936959 0.941262 0.961664 0.981190 0.984795 1.009336 1.019582 1.044028 1.089021 1.094298 1.121204 1.128272 1.167323 1.188176 1.220971 1.243185 1.290711 1.358105 1.401874 1.441933 1.474524 1.668959 1.721000 5.851903 5.859222 5.886081 5.886511 5.891480 5.894003 8.786968 8.803149 22.216721 22.312400 22.442487 22.455730 22.521224 22.542464 22.547888 22.557062 22.636305 22.655973 22.661390 22.677143 22.739624 22.751570 31.535646 41.493233 41.527042 217.688341 217.707372 137.016856 137.016873 29.114559 29.116568 22.044378 15.956193 15.955458 15.956358 15.954346 15.956599 15.952368 15.954313 15.953330 15.954653 15.953094 15.954373 15.954522 15.954489 15.954337 21.398130 21.398111 20.478953 20.479075 20.497474 20.497921 20.497395 20.497803 2.457161 2.680688 2.107172 1.916490 1.896625 2.240596 2.233958 1.905400 1.957088 1.642741 1.961079 1.970585 1.904005 1.586608 1.596892 1.771929 1.479606 1.427408 1.638423 1.534668 1.693541 1.365843 1.705013 1.498788 1.268293 1.636694 1.222174 2.276027 1.955356 1.126516 1.374271 1.738374 1.336454 1.889815 1.936790 1.528772 1.747861 1.812257 1.812190 2.406172 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97478 1.01007 1.09158 0.92808 1.79380 1.79136 1.80220 0.22785 0.22805 0.22779 0.81125 0.77997 0.91155 0.77705 0.73392 0.96941 0.74384 1.22401 0.97469 1.01023 1.09007 0.92809 1.78239 1.80287 1.80217 0.22880 0.22717 0.22784 0.66518 0.92640 0.91062 0.56781 0.95165 0.97200 1.13243 0.85920 0.95544 0.89868 1.11183 1.08455 1.21490 0.30083 0.24342 0.46382 1.13255 0.85911 0.98094 0.85494 1.28507 1.06549 1.02005 0.42141 0.20031 0.36007 1.15968 0.83031 0.88013 0.74980 0.93383 1.12525 0.89323 -0.06518 0.24776 0.29983 1.17426 0.81392 0.74970 0.44683 0.91699 0.89540 0.82622 -0.04137 -0.13834 0.24798 1.17438 0.81388 0.76642 0.37475 0.86655 0.93131 0.78037 -0.04939 -0.05248 0.21443 1.17454 0.81383 0.79089 0.34303 0.95213 0.76418 0.77809 -0.02178 0.14169 0.19246 1.17431 0.81387 0.75249 0.47234 0.88506 0.93149 0.80482 -0.09521 -0.25386 0.23163 1.17440 0.81399 0.75689 0.56919 0.90978 0.96290 0.73210 0.04703 0.14832 0.21038 1.17434 0.81399 0.75221 0.55400 0.90029 0.95476 0.77240 -0.02278 0.21782 0.21119 1.17460 0.81382 0.79952 0.23193 0.79401 0.90212 0.75272 0.16830 0.06425 0.16562 1.17440 0.81398 0.75651 0.56842 0.93556 0.93608 0.73287 0.07615 0.14159 0.21563 1.17440 0.81400 0.75555 0.56123 0.91610 0.95574 0.73424 0.00857 0.16959 0.22066 1.17437 0.81408 0.75337 0.53929 0.95780 0.89021 0.76974 0.16943 -0.06837 0.22572 1.17453 0.81394 0.75536 0.64124 0.87609 0.84735 0.80269 -0.02964 -0.04648 0.24981 1.17437 0.81407 0.75287 0.52526 0.91203 0.93768 0.76966 -0.03284 0.11688 0.23010 1.17437 0.81408 0.75288 0.53096 0.93288 0.91722 0.76908 0.05567 0.03002 0.22853 1.17454 0.81396 0.75589 0.63659 0.76169 0.95339 0.80727 -0.03909 -0.00622 0.24811 0.50861 0.21369 0.50678 0.20312 0.50967 0.20965 0.50966 0.20670 0.50966 0.22289 0.51055 0.22765 0.51044 0.22731 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.026543 -0.035829 -0.265096 -0.179930 -0.054621 0.108398 0.179774 0.070933 0.283057 -0.324987 -0.328225 0.133098 -0.351174 -0.310064 -0.225630 -0.084884 -0.200092 -0.205683 -0.106126 0.277703 0.290106 0.280674 0.283646 0.267451 0.261796 0.262248 0.00000 3.45427240e-01 -5.77809879e-01 -3.06416019e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8780 -1.4686 -0.0008 1.7111 -118.7701 -127.4328 -124.7813 1.0985 0.0003 -0.0018 4.8913 -3.7714 -1.1199 1.0985 0.0003 -0.0018 120.4057 15.4814 0.0660 -28.5827 76.5636 0.0349 12.3736 27.4545 -0.0038 -0.0220 -10497.1494 -1866.7563 -131.5342 228.9778 0.7304 115.5109 -0.4215 0.7068 -0.3956 -1949.7111 -1818.3689 -322.8086 -0.0828 0.2048 48.9824 0 -1661.9070667 4.666E-9 4.099E-4 3.6365885,-2.8039519,-0.8326366,0.8166793,0.0002335,-0.0013643 C01 [X(C14H7Cl2N1O2)] 0.3454272 -0.5778099 -0.0003064 @ -0.000018222 0.000012641 -0.000000126 0.000036584 -0.000008174 -0.000000160 0.001412881 0.000774752 -0.000000813 0.000000482 -0.000754172 0.000001340 -0.000499891 0.001238951 -0.000003776 -0.000012198 -0.000063234 0.000001904 0.000283892 0.000059156 -0.000002066 0.000159783 -0.001766964 0.000014578 -0.000313248 0.000171383 -0.000002988 -0.000138953 0.000124785 0.000000472 -0.000113478 -0.000626581 0.000000409 -0.001367309 0.000570076 -0.000006597 0.000330072 0.000245085 -0.000002179 0.000434019 -0.000130820 -0.000002606 0.000382722 -0.000408863 -0.000000929 -0.000270089 0.000564657 0.000001141 -0.000489007 -0.000273787 0.000000065 -0.000604827 0.000007413 0.000001089 0.000532133 0.000125680 0.000000156 -0.000059730 0.000016641 -0.000000099 0.000128832 0.000085796 -0.000000091 0.000049975 -0.000058226 -0.000000045 0.000070615 0.000065652 0.000000919 -0.000115247 -0.000016780 0.000000162 0.000057858 0.000128324 0.000000707 0.000122352 -0.000083391 -0.000000463 285.0612999999998 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000294662 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H7Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.0612999999998 0 1 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1995.inp" -scrdir="/scratch/" chk=000294662-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 000294662 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 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001838 0.000416 0.007756 0.002567 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.473399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1439.4486887023 220 508 220 74 74 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 26 26 26 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 0 285.0612999999998 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.898453 0.000000 6.819371 6.791912 0.000000 6.925794 8.942145 2.310978 0.000000 5.200982 6.885885 2.415544 4.149995 0.000000 4.616235 8.888076 2.461381 2.444155 2.485647 0.000000 4.100533 8.260723 2.783842 3.695032 1.404030 1.435272 0.000000 6.392701 6.097229 1.413507 3.601896 1.318322 2.797076 2.339306 0.000000 7.650074 4.625215 2.406631 4.714919 2.450214 4.264972 3.722961 1.472202 0.000000 4.091825 10.306877 3.779289 2.963437 3.771164 1.418802 2.474181 4.214475 5.683515 0.000000 2.777817 9.223533 4.203668 4.900213 2.426989 2.464239 1.420075 3.624301 4.877192 2.844236 0.000000 6.084307 8.254054 1.464673 1.240475 2.916368 1.468084 2.513202 2.505944 3.787298 2.498962 3.807625 0.000000 7.801958 4.097343 3.722289 6.024123 2.881698 5.174512 4.285340 2.496679 1.422349 6.557116 5.137344 4.992945 0.000000 8.904675 4.099950 2.762208 4.842478 3.733564 5.083069 4.858333 2.521179 1.421623 6.473016 6.129115 4.221105 2.458095 0.000000 2.787025 11.084585 4.910059 4.364578 4.255332 2.449772 2.851583 5.034907 6.490300 1.404179 2.472157 3.788923 7.136900 7.464090 0.000000 1.815301 10.570507 5.048711 5.136895 3.702828 2.800975 2.429865 4.768757 6.124333 2.426842 1.400665 4.269058 6.502601 7.288181 1.418467 0.000000 9.142809 2.789756 4.861757 7.167608 4.288085 6.539981 5.691407 3.792209 2.455552 7.936148 6.519882 6.229150 1.406661 2.837745 8.542980 7.895375 0.000000 10.104905 2.789949 4.170878 6.205080 4.904311 6.468959 6.137195 3.809181 2.454996 7.868046 7.330852 5.628381 2.835388 1.408780 8.820661 8.557699 2.467128 0.000000 10.189981 1.817830 5.017029 7.222474 5.102756 7.070724 6.462635 4.279431 2.807386 8.489513 7.475757 6.471813 2.425678 2.427308 9.275337 8.801278 1.411576 1.409917 0.000000 4.964143 10.876812 4.139351 2.668241 4.651304 2.170125 3.458144 4.868366 6.299426 1.094430 3.938520 2.697097 7.313429 6.900753 2.177274 3.429430 8.655052 8.309526 9.071883 0.000000 2.936515 9.000654 4.814039 5.838751 2.631877 3.449575 2.169757 3.945225 4.968713 3.936641 1.092462 4.679982 4.917928 6.327792 3.469044 2.187553 6.227651 7.396776 7.333304 5.030852 0.000000 7.000940 4.969111 4.075290 6.280298 2.530499 5.001411 3.877109 2.686215 2.171336 6.300259 4.467050 5.136036 1.093548 3.441325 6.675473 5.864844 2.179515 3.928738 3.426491 7.171453 4.070510 0.000000 9.041347 4.964103 2.389635 4.113277 4.055205 4.848608 4.940819 2.740179 2.178866 6.160156 6.311040 3.735784 3.446477 1.093097 7.294012 7.328604 3.930805 2.174229 3.422867 6.424797 6.685219 4.338790 0.000000 2.911079 12.173107 5.899883 5.060731 5.348195 3.447468 3.944653 6.110335 7.571506 2.180213 3.454313 4.676937 8.229859 8.511889 1.093272 2.184601 9.636048 9.880476 10.362132 2.528468 4.364335 7.755276 8.289515 0.000000 9.477992 2.917825 5.846427 8.157347 4.951712 7.331554 6.343062 4.674767 3.451560 8.694865 6.993526 7.162560 2.179733 3.931292 9.174491 8.391870 1.093632 3.453566 2.179502 9.482545 6.541804 2.527134 5.024375 10.260567 0.000000 11.066868 2.918695 4.814022 6.621401 5.874006 7.219255 7.037564 4.698772 3.450704 8.584674 8.289095 6.223973 3.928975 2.180717 9.626289 9.467352 3.453805 1.093671 2.177952 8.920580 8.418753 5.022379 2.517013 10.662184 4.349943 0.000000 C14H7Cl2NO2 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 0 285.0612999999998 AuxInfo=1/0/N:13,14,17,18,15,10,11,9,19,16,6,7,8,12,2,1,5,4,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.1/rA:26ClClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s5s6;s3s5;s8;s6;s7;s3s4s6;s9;s9;s10;s1s11s15;s13;s14;s2s17s18;s10;s11;s13;s14;s15;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7417859 0.1181781 0.1019378 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= 9316 NPrTT= 47389 LenC2= 7696 LenP2D= 24926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.63D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 198 198 198 198 198 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1661.58301917438 -1661.38097509557 0.202044078806 -1661.71726790678 -0.336292811208 -1661.71077181234 0.006496094440 -1661.87111308454 -0.160341272199 -1661.90464585813 -0.033532773591 -1661.90637245372 -0.001726595588 -1661.90711410214 -0.000741648419 -1661.90718097018 -0.000066868045 -1661.90718964351 -0.000008673326 -1661.90709244566 0.000097197852 -1661.90709196409 0.000000481567 -1661.90709252110 -0.000000557014 -1661.90709275398 -0.000000232875 -1661.90709283743 -0.000000083453 -1661.90709284260 -0.000000005169 -1661.90709284288 -0.000000000276 -1661.90709284290 -0.000000000027 -1661.90709284290 0.000000000005 -1661.90709284 19 1.655818840537e+03 -6.793160557530e+03 2.035985935448e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905089. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.33D-14 1.23D-09 XBig12= 1.12D+03 2.58D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.33D-14 1.23D-09 XBig12= 1.68D+02 2.50D+00. 78 vectors produced by pass 2 Test12= 1.33D-14 1.23D-09 XBig12= 1.27D+00 1.89D-01. 78 vectors produced by pass 3 Test12= 1.33D-14 1.23D-09 XBig12= 1.60D-03 5.07D-03. 74 vectors produced by pass 4 Test12= 1.33D-14 1.23D-09 XBig12= 7.31D-07 7.57D-05. 22 vectors produced by pass 5 Test12= 1.33D-14 1.23D-09 XBig12= 9.63D-11 8.72D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.23D-09 XBig12= 3.45D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 410 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.014 4.579 196.819 0.001 0.000 65.730 686.665 30.081 463.239 0.005 -0.002 97.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1655S 2018-04-17T09:27:03.000+02:00 -100.72688 -100.71893 -18.84478 -18.78560 -14.03298 -10.05875 -10.03687 -10.00079 -9.98974 -9.98938 -9.96049 -9.95177 -9.95107 -9.94970 -9.94652 -9.93959 -9.93932 -9.93858 -9.93827 -9.20587 -9.19793 -7.03172 -7.02367 -7.01802 -7.01732 -7.01012 -7.00946 -1.04062 -0.97817 -0.89121 -0.83753 -0.82945 -0.79603 -0.78175 -0.73308 -0.72142 -0.71033 -0.69633 -0.63604 -0.62115 -0.58996 -0.57554 -0.56257 -0.53626 -0.51347 -0.48862 -0.46545 -0.44658 -0.44545 -0.44093 -0.43529 -0.42292 -0.41610 -0.40654 -0.39819 -0.38633 -0.38397 -0.38126 -0.36281 -0.36101 -0.35268 -0.34848 -0.33520 -0.33040 -0.30682 -0.29369 -0.29104 -0.28332 -0.26009 -0.25872 -0.25720 -0.25389 -0.25301 -0.22894 -0.12240 -0.11044 -0.06796 -0.06124 -0.03597 -0.03182 -0.02737 -0.00697 0.03860 0.07635 0.08791 0.09542 0.09547 0.11390 0.11766 0.12486 0.13176 0.13766 0.14148 0.15625 0.16499 0.16578 0.18054 0.19014 0.20624 0.21247 0.22337 0.23898 0.24829 0.24930 0.25497 0.26512 0.26660 0.28331 0.28616 0.28913 0.29200 0.30925 0.31529 0.31713 0.32289 0.32637 0.33430 0.33914 0.34765 0.35261 0.35855 0.36312 0.36801 0.37309 0.37470 0.38267 0.38868 0.39178 0.39700 0.40127 0.40700 0.40755 0.41791 0.42916 0.45238 0.46102 0.48291 0.49234 0.49646 0.50698 0.51609 0.52737 0.54457 0.57883 0.58729 0.59534 0.60371 0.60821 0.61208 0.62532 0.63670 0.64645 0.66336 0.67175 0.67485 0.68461 0.70167 0.73107 0.73586 0.74575 0.77463 0.78544 0.80184 0.82313 0.83027 0.85036 0.87014 0.90053 0.91852 0.92198 0.93695 0.94125 0.96164 0.98120 0.98480 1.00932 1.01959 1.04404 1.08903 1.09429 1.12121 1.12825 1.16733 1.18817 1.22096 1.24319 1.29070 1.35811 1.40187 1.44194 1.47454 1.66894 1.72100 5.85192 5.85923 5.88610 5.88651 5.89149 5.89399 8.78696 8.80314 22.21672 22.31239 22.44248 22.45572 22.52122 22.54246 22.54788 22.55705 22.63630 22.65597 22.66139 22.67713 22.73962 22.75156 31.53564 41.49323 41.52704 217.68834 217.70737 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 Cl Cl O O N C C C C C C C C C C C C C C H H H H H H H -0.026564 -0.035813 -0.265095 -0.179939 -0.054588 0.108445 0.179759 0.070849 0.283004 -0.325019 -0.328226 0.133105 -0.351169 -0.310021 -0.225621 -0.084881 -0.200097 -0.205668 -0.106121 0.277718 0.290107 0.280685 0.283642 0.267450 0.261807 0.262252 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 18 19 Cl Cl O O N C C C C C C C C C C C C C C -0.026564 -0.035813 -0.265095 -0.179939 -0.054588 0.108445 0.179759 0.070849 0.283004 -0.047301 -0.038119 0.133105 -0.070484 -0.026379 0.041829 -0.084881 0.061709 0.056584 -0.106121 0.00000 -3.67473161e-01 -5.63870516e-01 7.69492202e-06 3.84014200e+02 4.57870031e+00 1.96818759e+02 1.00348142e-03 -3.75894807e-04 6.57302307e+01 -0.0034 -0.0028 -0.0023 4.3621 4.8302 11.6464 38.5717 50.6029 64.3616 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.4466 50.5874 64.3607 87.6323 99.2602 140.6420 170.1346 215.7771 226.9887 254.9211 264.0825 288.4540 326.7425 360.6624 385.5954 410.0566 434.9247 443.4546 484.2915 502.2847 566.0540 585.4764 585.8525 618.3893 627.6835 655.8775 676.0213 695.8896 729.7780 736.5906 766.7471 839.7803 840.4426 845.3989 852.3384 886.4577 896.9470 899.6297 978.9334 982.5631 990.0969 993.0677 1017.4509 1063.2286 1072.0003 1109.9143 1115.1076 1180.6910 1192.1112 1222.0559 1252.3857 1285.3284 1294.0623 1372.7304 1384.7553 1403.3328 1420.2212 1452.3417 1475.2300 1545.0505 1552.7103 1578.4859 1596.8447 1608.1936 1696.5901 3159.9315 3161.8097 3164.2230 3179.2823 3180.8564 3184.7733 3184.9990 7.3005 4.7253 13.0785 9.8575 7.1542 13.0310 13.4112 11.8274 7.5621 9.2046 7.1613 12.5584 6.3068 5.3470 8.1323 2.9345 9.3017 3.2579 3.4582 12.1969 7.5642 9.1178 5.5026 8.0768 8.3177 4.7283 6.0311 7.3141 7.6831 3.8575 3.8214 1.4798 1.2569 10.4372 1.5718 7.1368 1.5088 9.4086 1.3471 1.3546 1.3588 6.0838 4.3764 2.0495 2.7587 1.4929 1.7518 1.1838 2.0986 2.5913 2.0639 2.5999 1.2565 5.5808 9.4377 4.0468 4.4741 2.7557 2.7182 9.2264 9.1706 8.0804 6.4842 7.2024 12.8723 1.0893 1.0888 1.0894 1.0969 1.0970 1.0975 1.0941 0.0064 0.0071 0.0319 0.0446 0.0415 0.1519 0.2287 0.3245 0.2296 0.3524 0.2943 0.6157 0.3967 0.4098 0.7124 0.2907 1.0367 0.3775 0.4779 1.8130 1.4280 1.8414 1.1127 1.8198 1.9308 1.1984 1.6239 2.0869 2.4108 1.2331 1.3237 0.6149 0.5231 4.3950 0.6728 3.3042 0.7152 4.4864 0.7606 0.7705 0.7848 3.5349 2.6693 1.3651 1.8679 1.0836 1.2834 0.9723 1.7571 2.2801 1.9073 2.5306 1.2397 6.1960 10.6626 4.6955 5.3171 3.4247 3.4854 12.9768 13.0265 11.8621 9.7416 10.9751 21.8303 6.4084 6.4133 6.4267 6.5327 6.5393 6.5588 6.5395 0.0159 0.0050 0.0223 2.9733 1.4956 0.1259 0.7095 2.5250 0.0178 2.4647 0.3232 0.0643 1.7643 4.6394 8.5953 0.0070 10.3835 1.3956 20.8159 9.4961 18.6798 18.0678 0.7953 4.0432 1.9466 31.9989 1.7986 19.1174 13.6697 7.5161 18.5359 30.2325 0.0994 72.7380 61.3310 61.5156 22.3331 144.8723 0.7980 1.2991 0.2050 95.4789 25.1379 49.9909 66.3738 20.0864 4.6803 49.3939 14.4363 54.4228 14.1377 35.8118 1.4735 23.7893 47.5473 22.3314 8.8620 224.4609 136.3030 353.8197 185.0502 86.6404 157.6715 64.4481 405.4471 1.0442 0.2730 1.2335 2.3039 0.7228 2.4691 0.3695 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 -0.11 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.19 0.00 0.00 -0.17 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 0.03 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 0.14 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 -0.18 0.00 0.00 -0.47 0.00 0.00 0.13 0.00 0.00 0.28 0.00 0.00 -0.30 0.00 0.00 0.31 0.00 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