Gaussian 09 GINC-KIMIK2034 CBGUSER 000291977 EM64L-G09RevD.01 10-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 229.5755999999999 0 1 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23291.inp" -scrdir="/scratch/" chk=000291977.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 000291977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 15 12 9 16 24 16 6 13 17 7 8 9 10 12 15 11 14 18 13 16 14 19 20 21 22 23 1.7238 1.211 1.3647 0.9996 1.2194 1.4232 1.3778 1.0224 1.4078 1.4215 1.4992 1.4075 1.3971 1.4907 1.4726 1.3887 1.0976 1.3731 1.4644 1.4024 1.1068 1.091 1.104 1.0958 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 13 5 5 7 6 6 9 6 6 12 2 2 7 7 7 14 9 9 13 1 1 8 5 5 11 10 10 12 8 8 8 21 21 22 3 3 4 3 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 15 15 15 16 16 16 24 13 17 17 7 8 8 9 10 10 12 15 15 7 11 11 14 18 18 13 16 16 8 14 14 11 19 19 12 20 20 21 22 23 22 23 23 4 11 11 111.6704 121.1198 118.2124 120.6678 118.8306 120.0039 121.1654 121.9046 119.504 118.5914 116.8317 123.232 119.9363 121.0453 124.9045 114.0502 120.5116 118.4527 121.0357 121.8152 121.1991 116.9857 118.7498 118.1584 123.0919 122.2796 116.9144 120.8059 118.8954 120.8591 120.2455 110.889 114.4855 110.8881 106.8841 106.3781 106.8868 119.8012 113.6757 126.5231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 17 17 6 6 17 17 5 5 8 8 5 5 7 7 6 6 10 10 6 6 9 9 6 6 15 15 6 6 6 12 12 12 2 2 7 7 7 7 18 18 9 9 16 16 9 9 13 13 1 1 8 8 3 3 5 5 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 16 16 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 14 4 11 7 8 7 8 11 19 11 19 9 10 9 10 12 15 12 15 2 11 2 11 14 18 14 18 1 14 1 14 21 22 23 21 22 23 13 16 13 16 12 20 12 20 5 19 5 19 3 4 3 4 10 20 10 20 0.0003 -179.9999 -0.0018 179.9979 -179.9986 0.0011 0.0025 -179.9976 179.9993 -0.0009 -0.0012 179.999 179.9992 -0.0007 -179.9996 0.0034 0.0 -179.997 -179.997 0.0032 0.0028 -179.997 0.0007 179.9992 -179.9991 -0.0007 -179.9972 0.0006 -0.0001 179.9977 -121.044 -0.02 121.007 58.9591 179.9831 -58.9899 179.9977 -0.0022 -0.0025 179.9975 -0.0002 179.9993 -179.9986 0.0009 -0.0002 179.9999 179.9997 -0.0001 0.0132 -179.987 -179.9868 0.0131 179.9973 -0.0022 -0.0005 -180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34812 LenC2= 6072 LenP2D= 20498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.84D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00888 0.00957 0.01201 0.01237 0.01498 0.01517 0.01532 0.01588 0.01671 0.01705 0.01829 0.01997 0.02045 0.02088 0.02105 0.02125 0.02158 0.02167 0.02234 0.06905 0.07369 0.14608 0.16000 0.16000 0.16000 0.16000 0.16001 0.16027 0.16330 0.18620 0.22415 0.22960 0.24541 0.24830 0.25000 0.25000 0.25000 0.25000 0.25019 0.25539 0.27894 0.31653 0.32653 0.33180 0.33239 0.33250 0.33572 0.33985 0.34158 0.34698 0.36508 0.38811 0.39906 0.41012 0.41619 0.43442 0.43992 0.44904 0.45446 0.47278 0.47824 0.48870 0.49836 0.52257 0.88183 0.96102 RFO step: Lambda=-1.11995758D-05. 1 2 3 0.00111825 0.00000222 0.00000000 0.00000151 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.44596 2.40149 2.62626 1.88512 2.39117 2.66255 2.58486 1.92742 2.69689 2.70402 2.84660 2.67692 2.66627 2.86897 2.79893 2.64899 2.06811 2.63189 2.80848 2.67211 2.06817 2.06608 2.08786 2.08576 2.08788 1.88333 2.13674 2.07452 2.07193 2.04585 2.10424 2.13309 2.14292 2.07273 2.06754 2.02091 2.15676 2.10551 2.09539 2.19312 1.99467 2.10803 2.05142 2.12373 2.09077 2.20206 1.99036 2.07217 2.05147 2.15954 2.15542 2.04731 2.08045 2.07206 2.11739 2.09374 1.93095 1.99324 1.93099 1.87000 1.86261 1.87002 2.11822 1.99975 2.16522 0.00009 -3.14156 -0.00004 3.14155 3.14155 -0.00005 -0.00004 -3.14155 3.14156 0.00005 0.00007 -3.14155 -3.14152 0.00005 -3.14154 0.00004 0.00005 -3.14157 3.14138 -0.00002 -0.00019 -3.14159 -0.00008 3.14150 3.14149 -0.00011 3.14149 -0.00012 -0.00009 3.14149 -2.11187 -0.00053 2.11086 1.02970 3.14104 -1.03075 -3.14144 0.00013 -0.00005 3.14152 0.00001 -3.14159 -3.14157 0.00002 0.00009 -3.14159 -3.14149 0.00002 0.00005 3.14159 -3.14156 -0.00002 -3.14151 0.00008 0.00010 -3.14149 0.00065 -0.00002 -0.00074 -0.00021 -0.00138 0.00036 0.00029 -0.00002 -0.00002 0.00042 -0.00025 -0.00027 -0.00040 -0.00023 -0.00042 0.00025 -0.00002 -0.00016 -0.00060 -0.00051 0.00007 -0.00020 -0.00010 -0.00030 -0.00010 -0.00021 -0.00004 -0.00017 0.00021 0.00003 -0.00003 0.00001 -0.00026 -0.00001 0.00027 -0.00034 0.00010 0.00025 -0.00007 -0.00035 0.00042 0.00006 -0.00019 0.00013 0.00001 -0.00003 0.00002 -0.00023 -0.00031 0.00054 -0.00015 0.00007 0.00008 -0.00025 0.00010 0.00015 0.00004 -0.00008 0.00004 0.00002 -0.00005 0.00003 -0.00036 0.00055 -0.00019 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 0.00001 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 -0.00001 -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 0.00000 0.00000 0.00262 0.00108 -0.00003 0.00055 0.00007 0.00006 -0.00025 0.00023 0.00011 -0.00058 -0.00193 -0.00011 -0.00087 -0.00036 -0.00146 -0.00010 0.00012 -0.00004 -0.00144 -0.00087 0.00037 -0.00016 -0.00017 -0.00010 -0.00017 0.00037 0.00006 0.00023 -0.00029 0.00010 0.00020 -0.00030 -0.00063 0.00044 0.00019 -0.00070 0.00005 0.00065 -0.00138 0.00036 0.00103 -0.00012 -0.00012 0.00024 0.00006 0.00065 -0.00071 -0.00097 -0.00073 0.00171 -0.00062 0.00088 -0.00026 -0.00103 0.00059 0.00044 -0.00046 -0.00069 -0.00046 0.00057 0.00062 0.00057 -0.00124 0.00158 -0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00002 -0.00011 0.00007 -0.00002 -0.00011 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00154 -0.00018 -0.00142 -0.00093 -0.00124 0.00086 0.00077 -0.00023 0.00014 0.00164 0.00049 -0.00048 -0.00035 -0.00028 -0.00065 0.00079 -0.00020 -0.00006 -0.00075 -0.00064 -0.00016 -0.00052 -0.00023 -0.00084 -0.00023 -0.00228 0.00016 -0.00146 0.00130 0.00000 -0.00039 0.00040 -0.00080 -0.00030 0.00109 -0.00120 0.00046 0.00073 0.00098 -0.00210 0.00112 0.00045 -0.00133 0.00089 -0.00030 -0.00055 0.00085 -0.00043 -0.00093 0.00135 -0.00018 -0.00024 0.00041 -0.00070 0.00017 0.00053 0.00056 -0.00014 0.00057 -0.00017 -0.00076 -0.00016 -0.00054 0.00109 -0.00055 -0.00011 0.00009 0.00011 0.00016 -0.00005 0.00000 -0.00011 -0.00019 0.00005 -0.00003 0.00017 0.00008 0.00012 0.00003 -0.00008 -0.00005 -0.00003 0.00000 0.00061 -0.00042 0.00069 -0.00033 -0.00001 0.00003 -0.00010 -0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00028 -0.00017 -0.00005 -0.00025 -0.00015 -0.00002 -0.00068 -0.00068 0.00041 0.00041 0.00000 0.00001 -0.00004 -0.00003 -0.00018 -0.00009 -0.00018 -0.00009 -0.00017 0.00004 -0.00017 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00415 0.00090 -0.00145 -0.00038 -0.00117 0.00092 0.00052 -0.00001 0.00025 0.00105 -0.00144 -0.00060 -0.00121 -0.00064 -0.00212 0.00068 -0.00008 -0.00010 -0.00219 -0.00152 0.00021 -0.00068 -0.00040 -0.00094 -0.00040 -0.00191 0.00022 -0.00123 0.00101 0.00009 -0.00019 0.00010 -0.00143 0.00014 0.00128 -0.00190 0.00051 0.00138 -0.00040 -0.00175 0.00215 0.00032 -0.00146 0.00113 -0.00024 0.00011 0.00013 -0.00140 -0.00166 0.00306 -0.00080 0.00064 0.00016 -0.00173 0.00076 0.00097 0.00010 -0.00083 0.00010 0.00041 -0.00014 0.00042 -0.00177 0.00267 -0.00089 -0.00011 0.00008 0.00010 0.00015 -0.00005 -0.00001 -0.00011 -0.00019 0.00005 -0.00003 0.00017 0.00008 0.00012 0.00003 -0.00008 -0.00005 -0.00003 0.00000 0.00057 -0.00041 0.00065 -0.00032 -0.00001 0.00002 -0.00009 -0.00006 0.00002 0.00001 -0.00001 -0.00002 -0.00021 -0.00020 -0.00016 -0.00018 -0.00017 -0.00013 -0.00064 -0.00064 0.00040 0.00040 -0.00001 0.00000 -0.00005 -0.00003 -0.00017 -0.00009 -0.00017 -0.00009 -0.00020 0.00000 -0.00020 0.00000 0.00000 -0.00001 0.00001 0.00000 3.45011 2.40239 2.62481 1.88474 2.39000 2.66347 2.58538 1.92742 2.69713 2.70507 2.84515 2.67632 2.66506 2.86833 2.79681 2.64967 2.06803 2.63180 2.80629 2.67059 2.06838 2.06540 2.08746 2.08482 2.08748 1.88142 2.13696 2.07328 2.07294 2.04594 2.10405 2.13319 2.14149 2.07287 2.06883 2.01902 2.15727 2.10690 2.09499 2.19137 1.99682 2.10836 2.04997 2.12486 2.09053 2.20217 1.99049 2.07077 2.04981 2.16261 2.15463 2.04795 2.08061 2.07033 2.11814 2.09471 1.93104 1.99242 1.93110 1.87041 1.86247 1.87043 2.11644 2.00241 2.16433 -0.00002 -3.14147 0.00007 -3.14149 3.14150 -0.00006 -0.00015 3.14145 -3.14158 0.00002 0.00023 -3.14147 -3.14140 0.00008 3.14156 -0.00002 0.00001 -3.14157 -3.14124 -0.00043 0.00046 3.14127 -0.00009 3.14153 3.14140 -0.00017 3.14151 -0.00011 -0.00010 3.14147 -2.11209 -0.00073 2.11070 1.02952 3.14087 -1.03089 3.14110 -0.00051 0.00034 -3.14127 0.00000 -3.14158 3.14157 -0.00002 -0.00008 3.14151 3.14153 -0.00007 -0.00015 3.14159 3.14142 -0.00002 -3.14151 0.00008 0.00010 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001376 0.000233 0.006481 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.075797e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 15 12 9 16 24 16 6 13 17 7 8 9 10 12 15 11 14 18 13 16 14 19 20 21 22 23 1.8235 1.2708 1.3898 0.9976 1.2654 1.409 1.3678 1.0199 1.4271 1.4309 1.5064 1.4166 1.4109 1.5182 1.4811 1.4018 1.0944 1.3927 1.4862 1.414 1.0944 1.0933 1.1048 1.1037 1.1049 -DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-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 16 6 6 13 5 5 7 6 6 9 6 6 12 2 2 7 7 7 14 9 9 13 1 1 8 5 5 11 10 10 12 8 8 8 21 21 22 3 3 4 3 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 15 15 15 16 16 16 24 13 17 17 7 8 8 9 10 10 12 15 15 7 11 11 14 18 18 13 16 16 8 14 14 11 19 19 12 20 20 21 22 23 22 23 23 4 11 11 107.9066 122.426 118.8611 118.713 117.2187 120.5641 122.2171 122.7801 118.7584 118.4614 115.7898 123.573 120.6371 120.0571 125.6564 114.2864 120.7814 117.5379 121.6807 119.7921 126.1688 114.0392 118.7267 117.5405 123.7328 123.4967 117.3022 119.2012 118.7204 121.3173 119.9623 110.6352 114.2045 110.6377 107.1433 106.7197 107.144 121.365 114.5771 124.0579 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = -0.0002 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 24 24 13 13 17 17 6 6 17 17 5 5 8 8 5 5 7 7 6 6 10 10 6 6 9 9 6 6 15 15 6 6 6 12 12 12 2 2 7 7 7 7 18 18 9 9 16 16 9 9 13 13 1 1 8 3 3 5 5 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 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 16 16 6 6 6 6 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 14 14 14 4 11 7 8 7 8 11 19 11 19 9 10 9 10 12 15 12 15 2 11 2 11 14 18 14 18 1 14 1 14 21 22 23 21 22 23 13 16 13 16 12 20 12 20 5 19 5 19 3 4 3 4 10 20 10 0.005 -179.9979 -0.002 -180.0025 179.9976 -0.0029 -0.0024 180.0023 -180.0021 0.0027 0.0038 -179.9976 -179.9957 0.0029 180.0032 0.0021 0.0027 -179.9985 -180.0123 -0.0013 -0.0109 180.0001 -0.0046 179.9949 179.9941 -0.0065 179.994 -0.007 -0.0049 179.9941 -121.0014 -0.0305 120.9434 58.9974 179.9684 -59.0578 180.0087 0.0076 -0.003 -180.0042 0.0006 -179.9997 180.0011 0.0009 0.005 180.0002 180.0061 0.0012 0.0027 179.9997 180.0017 -0.0014 -179.9954 0.0048 0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 229.5755999999999 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.683688 0.000000 8.768485 2.543097 0.000000 9.078061 4.155012 2.236877 0.000000 5.154201 4.097294 4.777299 4.201546 0.000000 3.993957 3.634371 5.065802 5.089282 1.423218 0.000000 4.504601 2.363607 4.266435 4.892099 2.437166 1.407790 0.000000 2.690730 4.827008 6.469474 6.472009 2.463675 1.421532 2.464535 0.000000 6.003095 1.210996 2.775257 3.706151 2.886543 2.541711 1.499184 3.848932 0.000000 3.977141 2.804304 5.175772 6.156763 3.725387 2.431987 1.407488 2.836627 2.499637 0.000000 6.770016 2.382412 2.368961 2.399366 2.409264 2.847281 2.493091 4.268066 1.472591 3.787932 0.000000 1.723762 4.996645 7.044882 7.426066 3.712852 2.401166 2.781018 1.397122 4.279820 2.403634 5.082434 0.000000 6.400137 3.607486 3.614376 2.823725 1.377838 2.439458 2.814705 3.729830 2.487131 4.222168 1.373089 4.840617 0.000000 2.686959 4.192371 6.522031 7.319913 4.229006 2.806017 2.427816 2.461354 3.784571 1.388712 4.920799 1.402417 5.065523 0.000000 2.978255 6.176006 7.536504 7.151078 2.950232 2.562373 3.848832 1.490740 5.104063 4.326620 5.208488 2.500598 4.327790 3.812380 0.000000 8.228510 2.935603 1.364728 1.219418 3.713762 4.309158 3.866624 5.728488 2.558737 5.048917 1.464397 6.532486 2.419641 6.277558 6.610416 0.000000 5.214245 5.119628 5.673069 4.801074 1.022366 2.108674 3.352480 2.638120 3.908908 4.535205 3.330656 4.020321 2.093004 4.809210 2.558644 4.512635 0.000000 4.855901 2.468541 5.004217 6.355804 4.593629 3.417797 2.158211 3.934068 2.671088 1.097622 4.122539 3.410349 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9.763467 3.479839 0.999577 2.343444 5.625514 6.021148 5.263646 7.433521 3.774470 6.165598 3.247209 8.040235 4.376682 7.517780 8.452981 1.967004 6.466701 5.948328 4.545254 8.297298 9.147358 8.170474 9.146943 0.000000 1.3067462 0.2496321 0.2098670 -10.02702 -9.98437 -9.98428 -9.98080 -9.97849 -9.95035 -9.92819 -9.92770 -9.92665 -9.92661 -9.92293 -9.20690 -7.03205 -7.01903 -7.01811 -1.02319 -0.96557 -0.93254 -0.92540 -0.85254 -0.79113 -0.75789 -0.73048 -0.70456 -0.65787 -0.63190 -0.59595 -0.58219 -0.55250 -0.52806 -0.50606 -0.48581 -0.45174 -0.43561 -0.42742 -0.42741 -0.41655 -0.40872 -0.40162 -0.39297 -0.38499 -0.38194 -0.35971 -0.35700 -0.34858 -0.34819 -0.33356 -0.32193 -0.30709 -0.28925 -0.26639 -0.25518 -0.23438 -0.22512 -0.21341 -0.18963 -0.09169 -0.07976 -0.04254 -0.01398 0.00329 0.00946 0.05305 0.05893 0.08570 0.10703 0.10964 0.11425 0.12157 0.12807 0.14951 0.15535 0.16964 0.17254 0.18337 0.19763 0.20928 0.21415 0.21420 0.22112 0.23192 0.23893 0.24819 0.26870 0.27178 0.27422 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0.000000 9.051038 2.785554 0.000000 9.186434 4.365174 2.315847 0.000000 5.257277 4.156784 4.844327 4.135804 0.000000 4.099403 3.713404 5.210589 5.087645 1.408960 0.000000 4.629376 2.408668 4.428587 4.937477 2.421008 1.427131 0.000000 2.790907 4.910751 6.630946 6.463056 2.466379 1.430904 2.502315 0.000000 6.134650 1.270815 2.939111 3.801827 2.887171 2.575586 1.506355 3.894768 0.000000 4.085393 2.821697 5.375390 6.236457 3.715309 2.447167 1.416563 2.871691 2.511891 0.000000 6.916864 2.450126 2.420387 2.432324 2.431766 2.892116 2.509611 4.322170 1.481129 3.811001 0.000000 1.823523 5.049619 7.228008 7.447913 3.713836 2.407270 2.806312 1.410930 4.312156 2.422693 5.126949 0.000000 6.501408 3.676138 3.654495 2.771208 1.367848 2.433719 2.797511 3.732733 2.486626 4.213981 1.392739 4.840888 0.000000 2.776537 4.223424 6.728078 7.385788 4.229024 2.820951 2.450324 2.491184 3.811396 1.401785 4.959897 1.414020 5.066913 0.000000 3.075018 6.290530 7.690654 7.113390 2.987373 2.599051 3.911685 1.518196 5.174513 4.389294 5.285123 2.545355 4.354057 3.870576 0.000000 8.402830 3.103519 1.389758 1.265355 3.717403 4.366450 3.935299 5.792508 2.645878 5.141785 1.486185 6.609680 2.415540 6.373659 6.671843 0.000000 5.333901 5.176609 5.701052 4.666317 1.019949 2.100661 3.346474 2.650641 3.906701 4.539099 3.335482 4.040999 2.061992 4.827649 2.602795 4.475581 0.000000 4.961468 2.444271 5.207928 6.457696 4.572691 3.426776 2.153565 3.965675 2.664028 1.094394 4.124961 3.430653 4.826584 2.184967 5.483509 5.263528 5.471661 0.000000 7.364903 4.586823 3.943692 2.377235 2.107626 3.400847 3.891015 4.574003 3.479969 5.307179 2.150533 5.788840 1.094428 6.122460 4.922921 2.563803 2.361138 5.911223 0.000000 2.882094 4.887853 7.539370 8.374635 5.322289 3.914008 3.448195 3.467577 4.691424 2.180270 5.942311 2.176929 6.138000 1.093322 4.722255 7.311696 5.904141 2.544831 7.202284 0.000000 2.954736 6.914583 8.383346 7.821001 3.753008 3.323259 4.545920 2.169764 5.841729 4.878359 6.001879 2.854582 5.090942 4.203520 1.104848 7.382853 3.346473 5.954077 5.635198 4.932950 0.000000 4.178640 6.435993 7.436998 6.547113 2.592972 2.768234 4.191490 2.212963 5.224709 4.965418 5.021155 3.487994 3.881335 4.701093 1.103738 6.287522 1.882656 6.037717 4.235928 5.641763 1.777028 0.000000 2.955727 6.914392 8.382914 7.820419 3.752462 3.322973 4.545720 2.169803 5.841417 4.878377 6.001408 2.855024 5.090359 4.203802 1.104858 7.382352 3.345824 5.954069 5.634538 4.933349 1.773067 1.777045 0.000000 10.022399 3.749082 0.997564 2.358730 5.631283 6.123822 5.409579 7.552196 3.929422 6.372867 3.263586 8.201096 4.356322 7.724694 8.545530 1.943988 6.417883 6.185429 4.435517 8.535542 9.240794 8.215639 9.240341 0.000000 1.2605446 0.2413447 0.2028196 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 34812 LenC2= 6047 LenP2D= 20340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1163.14741506014 -1162.59137838485 0.556036675282 -1163.14041563637 -0.549037251512 -1163.43994727793 -0.299531641562 -1163.44972400582 -0.009776727893 -1163.50362750172 -0.053903495895 -1163.50598301811 -0.002355516392 -1163.50645363923 -0.000470621123 -1163.50647866496 -0.000025025733 -1163.50648497027 -0.000006305308 -1163.50660075230 -0.000115782028 -1163.50660012459 0.000000627710 -1163.50660104302 -0.000000918433 -1163.50660106050 -0.000000017482 -1163.50660114309 -0.000000082587 -1163.50660114501 -0.000000001923 -1163.50660114517 -0.000000000155 -1163.50660114520 -0.000000000035 -1163.50660114521 -0.000000000011 -1163.50660115 19 1.159840159205e+03 -5.015552724560e+03 1.552856595401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41707234e+00 1.59486342e+00 1.30552034e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.046433254 0.004461995 0.000046954 0.023497336 -0.081401406 -0.000666823 0.009214602 -0.028661776 -0.000243724 0.034884444 0.059491565 0.000491733 -0.000403919 -0.009180917 -0.000069738 0.000838018 0.015635023 0.000130073 0.008518426 -0.002828319 -0.000029075 0.007506950 0.001232644 0.000006879 -0.031906997 0.066763756 0.000552074 0.004775250 -0.008794992 -0.000073698 0.002271542 -0.007890703 -0.000068401 0.027844240 -0.005628406 -0.000045861 -0.007905766 0.019708205 0.000159076 -0.002838801 -0.008788034 -0.000069569 -0.007895916 0.010965360 0.000093874 -0.017553326 -0.029119044 -0.000241635 0.003504762 -0.002074239 -0.000019308 0.000928815 0.002816158 0.000023094 -0.003635800 -0.006921033 -0.000054035 -0.001729152 -0.000820257 -0.000007530 -0.000734533 0.000785025 0.000543624 0.002382988 0.003750968 0.000031209 -0.000738350 0.000798509 -0.000537321 -0.004391560 0.005699916 0.000048129 0.081401406 0.018248110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1163.52401211480 -1163.52408353312 -0.000071418321 -1163.52405070342 0.000032829700 -1163.52413819325 -0.000087489825 -1163.52414629861 -0.000008105366 -1163.52427109339 -0.000124794774 -1163.52426959646 0.000001496923 -1163.52427145177 -0.000001855307 -1163.52427140744 0.000000044330 -1163.52427147296 -0.000000065516 -1163.52427147539 -0.000000002429 -1163.52427147540 -0.000000000018 -1163.52427147547 -0.000000000070 -1163.52427147549 -0.000000000011 -1163.52427148 14 1.158965600414e+03 -4.977861967481e+03 1.534444350458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.723110 -18.804263 -18.757707 -18.735241 -14.092543 -10.037392 -9.992298 -9.989442 -9.988901 -9.987377 -9.960840 -9.938849 -9.938685 -9.935859 -9.932439 -9.929364 -9.202171 -7.027809 -7.014392 -7.013769 -1.012428 -0.940301 -0.930664 -0.925816 -0.833890 -0.782844 -0.758316 -0.729165 -0.707881 -0.660453 -0.632525 -0.600739 -0.585922 -0.556633 -0.528796 -0.508390 -0.485013 -0.450284 -0.434229 -0.427699 -0.422805 -0.419678 -0.404528 -0.403837 -0.396626 -0.384704 -0.384359 -0.358803 -0.352729 -0.350387 -0.338975 -0.332756 -0.327887 -0.303287 -0.287685 -0.270383 -0.257271 -0.239014 -0.231865 -0.215329 -0.193554 -0.099212 -0.090767 -0.048435 -0.033683 -0.029570 0.003207 0.044880 0.048343 0.082532 0.102467 0.105883 0.108738 0.112735 0.126011 0.143154 0.150668 0.151522 0.165324 0.175403 0.187928 0.196801 0.205513 0.212309 0.214768 0.224547 0.238988 0.244912 0.264610 0.266931 0.271400 0.277541 0.288441 0.298724 0.309080 0.314823 0.323475 0.335729 0.338146 0.346282 0.349963 0.358706 0.364142 0.379297 0.386734 0.401340 0.402381 0.413278 0.426875 0.446637 0.458335 0.464084 0.473135 0.479043 0.504136 0.515257 0.522559 0.523807 0.546686 0.593851 0.600340 0.611932 0.616401 0.619815 0.637497 0.661811 0.664755 0.675867 0.690623 0.714845 0.737134 0.746085 0.787018 0.796088 0.821976 0.822533 0.828165 0.844418 0.864711 0.874972 0.901472 0.912786 0.948159 0.954111 0.966229 0.989446 1.034894 1.040986 1.051701 1.088117 1.092364 1.098817 1.139987 1.163836 1.165126 1.187538 1.225781 1.274831 1.298044 1.405473 1.442416 1.597972 1.702720 1.741975 5.859056 5.895149 5.916564 8.814169 22.234581 22.430412 22.516016 22.541849 22.560760 22.596506 22.611467 22.658179 22.690740 22.701413 22.770113 31.458727 41.474998 41.549527 41.571180 217.719195 137.016845 29.115582 29.117494 29.117149 22.044313 15.957004 15.954253 15.955378 15.955302 15.954139 15.954903 15.952302 15.953108 15.954204 15.955870 15.953867 21.398065 20.479182 20.497271 20.497528 2.497358 2.066036 2.546811 2.717801 1.905916 2.286390 1.670225 1.651500 1.977663 1.577725 1.695149 1.589581 1.803137 1.802041 1.436628 1.760321 1.428143 1.368950 1.738038 1.053671 1.985432 1.694975 1.154212 1.554160 2.026079 1.455716 1.218230 1.886735 1.289477 1.730605 1.542109 2.040585 2.268942 1.773192 2.396321 2.167087 1.647601 1.614741 2.461297 1.799080 2.419382 1.711653 1.825269 1.725330 2.712386 2.022792 1.298779 1.966785 1.590833 1.158129 1.425993 1.350669 2.051529 1.720709 1.198129 1.549932 2.559409 1.025772 1.422540 1.869927 1.559037 1.744533 1.622452 1.450316 1.684420 1.323317 1.240315 1.568325 1.425552 1.296273 1.574911 2.292030 1.863663 1.670563 1.314313 1.382614 1.941264 2.611450 2.300275 2.044574 1.393951 2.019646 1.916094 1.475288 2.148890 1.529226 2.040973 2.312883 2.507257 2.617231 2.708232 1.548601 1.644154 1.650068 2.441632 2.809222 2.300746 1.657281 2.950812 3.173452 2.899227 1.953078 2.747386 2.637789 2.444780 2.745372 2.794845 3.115802 2.596612 2.308624 2.581933 2.883580 2.665847 2.831598 2.589712 2.556818 2.738830 2.482357 2.893008 2.572862 3.015257 2.849862 2.750105 2.913513 2.995445 2.916374 2.767642 2.536183 2.828278 3.002174 3.095896 2.998551 3.129353 2.937406 3.025663 2.946243 2.818169 3.047354 2.817842 3.031022 3.754566 4.904916 5.200886 5.149787 16.518368 16.578801 16.511743 34.874381 57.412017 57.409063 57.401423 57.407555 57.410859 57.394599 57.406317 57.399283 57.393725 57.387029 57.383167 80.071343 105.853026 105.841469 105.843724 561.953121 1.158965600414D+03 PT721.100S 2018-04-10T13:28:19.000+02:00 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 Cl O O O N C C C C C C C C C C C H H H H H H H H 0.015491 -0.166671 -0.390622 -0.255993 -0.408831 0.167923 0.193672 0.429590 0.070876 -0.391163 0.093858 -0.347086 -0.332918 -0.245566 -0.795785 0.112629 0.310835 0.286694 0.284715 0.261907 0.266015 0.195134 0.266021 0.379275 0.00000 -10.03739 -9.99230 -9.98944 -9.98890 -9.98738 -9.96084 -9.93885 -9.93868 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0.79686 0.00018 -0.34053 0.34436 0.11344 -0.44735 0.39600 0.17337 0.46793 0.03468 0.38641 0.06885 -0.10008 0.08958 0.03675 -0.12901 -0.10399 0.33586 0.00000 -0.00500 0.00104 -0.01592 -0.02753 0.02509 0.07484 0.00740 -0.02099 -0.00449 -0.02627 0.03868 -0.00636 -0.03749 -0.01281 -0.00534 -0.00807 -0.00348 -0.00149 -0.00324 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97473 1.01003 1.08977 0.92744 1.78213 1.80321 1.80214 0.22889 0.22699 0.22786 0.66114 0.93212 0.91004 0.56930 0.94597 0.97504 1.13254 0.85914 0.97647 0.86555 1.31386 1.06478 0.98544 0.42215 0.23613 0.35948 1.13240 0.85928 0.96042 0.89476 1.03983 1.13636 1.25904 0.24251 0.35252 0.50456 1.13253 0.85918 0.97267 0.86024 1.21882 1.11517 1.04229 0.37826 0.31083 0.39389 1.15909 0.83116 0.82491 0.73693 0.99087 1.00239 1.14101 0.09952 0.16156 0.44240 1.17434 0.81380 0.75692 0.38790 0.89197 0.87017 0.82078 -0.06999 -0.01278 0.20170 1.17432 0.81381 0.75081 0.46586 0.91977 0.90204 0.79563 -0.10923 -0.14926 0.24475 1.17432 0.81397 0.74885 0.35910 0.89221 0.90309 0.80631 -0.18545 -0.13148 0.21139 1.17451 0.81374 0.77725 0.35319 0.90604 0.87412 0.72352 0.05851 0.07242 0.17951 1.17438 0.81400 0.75477 0.58148 0.91757 0.96310 0.73189 0.06021 0.18097 0.21007 1.17427 0.81397 0.74379 0.46975 0.88258 0.90487 0.84625 -0.05855 -0.18263 0.27034 1.17449 0.81383 0.74446 0.73429 0.74722 0.95552 0.82955 -0.04459 0.07197 0.25516 1.17441 0.81396 0.76366 0.52505 0.84405 0.99556 0.73914 0.14271 0.15542 0.19072 1.17436 0.81406 0.75162 0.53580 0.93706 0.91376 0.77247 0.07920 0.04139 0.23006 1.17417 0.81432 0.72051 0.73068 0.92407 0.86678 0.94491 0.21369 0.14721 0.24687 1.17461 0.81386 0.80329 0.24478 0.91190 0.80169 0.73257 0.15291 0.07547 0.17722 0.49347 0.19100 0.50629 0.20088 0.50523 0.19921 0.51053 0.22571 0.50397 0.22863 0.51727 0.28989 0.50397 0.22863 0.47384 0.14651 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N C C C C C C C C C C C H H H H H H H H -0.034655 -0.215549 -0.381683 -0.283891 -0.389855 0.165174 0.191501 0.407709 0.067196 -0.388437 0.135386 -0.281907 -0.344681 -0.249775 -0.783205 0.111695 0.315535 0.292829 0.295567 0.263766 0.267394 0.192839 0.267394 0.379651 0.00000 -1.30453057e+00 1.75693655e+00 1.42794504e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3158 4.4657 0.0363 5.5622 -104.5566 -93.0301 -100.2941 -3.1595 0.1120 -0.1228 -5.2630 6.2635 -1.0005 -3.1595 0.1120 -0.1228 154.5640 30.0314 12.2448 -12.3175 -37.6193 3.9558 40.6812 -1.1141 4.0611 -0.2960 -4848.3877 -1038.0028 -109.5961 -234.9703 -7.7360 89.8896 -4.5232 -4.3898 -4.1284 -1051.6244 -860.0357 -211.2901 0.0174 1.3396 3.9976 0 -1163.5242715 4.475E-9 4.06E-4 -3.9129188,4.6567725,-0.7438537,-2.3490185,0.0833034,-0.0912636 C01 [X(C11H8Cl1N1O3)] -1.3045306 1.7569366 0.0142795 @ -0.000650719 0.000058865 0.000000951 0.000105318 0.000061629 -0.000009754 0.000148074 0.000703546 0.000008292 -0.000696655 -0.001184404 -0.000008817 0.000145176 0.000394445 0.000002609 0.000225605 -0.000485889 -0.000006354 0.000065581 -0.000750926 -0.000015120 -0.001131738 0.000437128 0.000006027 -0.000255071 0.000834020 0.000033598 0.000151558 0.000314866 0.000001716 0.000423901 -0.000087746 -0.000006738 0.001915427 -0.000367442 -0.000002087 0.000390122 -0.000224761 -0.000000400 -0.001023778 0.000114900 0.000002161 0.000201191 0.000048500 0.000000079 0.000181327 0.000117667 -0.000005593 -0.000179529 -0.000087958 -0.000001500 0.000137603 0.000079659 0.000001530 0.000032991 0.000066609 0.000000154 0.000148517 0.000134683 0.000001403 0.000026120 -0.000005391 -0.000107588 -0.000164331 -0.000256070 -0.000000393 0.000026963 -0.000006455 0.000105631 -0.000223653 0.000090524 0.000000193 229.5755999999999 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000291977 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.5755999999999 0 1 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23671.inp" -scrdir="/scratch/" chk=000291977-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 000291977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001895 0.000402 0.005576 0.001487 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.207612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1120.9277477438 184 428 184 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.5755999999999 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.827155 0.000000 9.051038 2.785554 0.000000 9.186434 4.365174 2.315846 0.000000 5.257278 4.156783 4.844327 4.135803 0.000000 4.099404 3.713403 5.210589 5.087645 1.408960 0.000000 4.629377 2.408668 4.428587 4.937477 2.421008 1.427131 0.000000 2.790907 4.910751 6.630946 6.463057 2.466380 1.430905 2.502315 0.000000 6.134651 1.270815 2.939110 3.801827 2.887171 2.575586 1.506355 3.894768 0.000000 4.085393 2.821698 5.375391 6.236458 3.715309 2.447167 1.416562 2.871690 2.511891 0.000000 6.916864 2.450126 2.420387 2.432324 2.431765 2.892115 2.509612 4.322170 1.481129 3.811001 0.000000 1.823524 5.049619 7.228008 7.447913 3.713837 2.407270 2.806312 1.410930 4.312156 2.422692 5.126949 0.000000 6.501408 3.676137 3.654495 2.771208 1.367847 2.433718 2.797511 3.732733 2.486626 4.213980 1.392739 4.840888 0.000000 2.776538 4.223424 6.728078 7.385788 4.229025 2.820952 2.450323 2.491184 3.811396 1.401784 4.959897 1.414020 5.066912 0.000000 3.075017 6.290530 7.690654 7.113390 2.987374 2.599052 3.911685 1.518196 5.174514 4.389293 5.285122 2.545355 4.354056 3.870576 0.000000 8.402831 3.103519 1.389758 1.265355 3.717403 4.366449 3.935299 5.792508 2.645878 5.141785 1.486185 6.609680 2.415541 6.373659 6.671843 0.000000 5.333901 5.176609 5.701052 4.666317 1.019949 2.100660 3.346474 2.650641 3.906701 4.539099 3.335481 4.040999 2.061992 4.827649 2.602795 4.475581 0.000000 4.961469 2.444271 5.207928 6.457696 4.572691 3.426776 2.153564 3.965674 2.664028 1.094394 4.124961 3.430653 4.826583 2.184966 5.483508 5.263528 5.471660 0.000000 7.364903 4.586823 3.943691 2.377235 2.107625 3.400846 3.891015 4.574003 3.479969 5.307179 2.150532 5.788840 1.094428 6.122459 4.922921 2.563803 2.361138 5.911222 0.000000 2.882094 4.887853 7.539370 8.374636 5.322290 3.914009 3.448195 3.467577 4.691425 2.180270 5.942312 2.176929 6.138000 1.093322 4.722255 7.311696 5.904141 2.544831 7.202284 0.000000 2.954736 6.914583 8.383346 7.821001 3.753008 3.323259 4.545920 2.169764 5.841730 4.878359 6.001879 2.854583 5.090942 4.203520 1.104848 7.382853 3.346472 5.954077 5.635198 4.932950 0.000000 4.178640 6.435992 7.436997 6.547113 2.592972 2.768234 4.191490 2.212963 5.224709 4.965417 5.021154 3.487994 3.881334 4.701093 1.103738 6.287522 1.882655 6.037716 4.235927 5.641763 1.777029 0.000000 2.955727 6.914392 8.382914 7.820419 3.752463 3.322973 4.545720 2.169803 5.841417 4.878377 6.001408 2.855024 5.090359 4.203802 1.104858 7.382352 3.345824 5.954068 5.634538 4.933348 1.773067 1.777045 0.000000 10.022399 3.749082 0.997564 2.358730 5.631283 6.123821 5.409579 7.552195 3.929421 6.372867 3.263586 8.201095 4.356323 7.724693 8.545530 1.943987 6.417883 6.185429 4.435517 8.535542 9.240794 8.215638 9.240341 0.000000 C11H8ClNO3 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 0 229.5755999999999 AuxInfo=1/0/N:15,10,14,13,8,7,11,12,6,9,16,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,16.1/rA:24ClO1OO1NC3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;;s5;s6;s6;s2s7;s7;s9;s1s8;s5s11;s10s12;s8;s3s4s11;s5;s10;s13;s14;s15;s15;s15;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2605448 0.2413447 0.2028196 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= 6786 NPrTT= 34812 LenC2= 6047 LenP2D= 20340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1163.17415616645 -1162.22156158558 0.952594580872 -1163.00329734406 -0.781735758484 -1163.34745865772 -0.344161313659 -1163.47727881151 -0.129820153793 -1163.50014798969 -0.022869178177 -1163.52087251021 -0.020724520515 -1163.52394577039 -0.003073260181 -1163.52413770353 -0.000191933140 -1163.52416350049 -0.000025796965 -1163.52416446714 -0.000000966645 -1163.52428674183 -0.000122274693 -1163.52428495070 0.000001791130 -1163.52428723311 -0.000002282411 -1163.52428714985 0.000000083256 -1163.52428728687 -0.000000137019 -1163.52428729323 -0.000000006355 -1163.52428729328 -0.000000000054 -1163.52428729334 -0.000000000059 -1163.52428729333 0.000000000013 -1163.52428729 20 1.158965600886e+03 -4.977862157414e+03 1.534444521491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.00D-14 1.33D-09 XBig12= 6.11D+02 1.63D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.00D-14 1.33D-09 XBig12= 2.01D+02 2.80D+00. 72 vectors produced by pass 2 Test12= 1.00D-14 1.33D-09 XBig12= 7.00D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 1.00D-14 1.33D-09 XBig12= 5.95D-04 2.97D-03. 65 vectors produced by pass 4 Test12= 1.00D-14 1.33D-09 XBig12= 1.89D-07 5.38D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.33D-09 XBig12= 1.60D-11 5.21D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.33D-09 XBig12= 4.44D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 372 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.181 2.663 155.057 0.001 0.000 59.978 451.524 27.920 383.573 0.001 0.005 90.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1236.500S 2018-04-10T13:33:45.000+02:00 -100.72311 -18.80426 -18.75771 -18.73524 -14.09254 -10.03739 -9.99230 -9.98944 -9.98890 -9.98737 -9.96084 -9.93885 -9.93868 -9.93586 -9.93244 -9.92936 -9.20217 -7.02781 -7.01439 -7.01377 -1.01243 -0.94030 -0.93066 -0.92581 -0.83389 -0.78284 -0.75831 -0.72916 -0.70788 -0.66045 -0.63252 -0.60074 -0.58592 -0.55663 -0.52880 -0.50839 -0.48501 -0.45028 -0.43423 -0.42770 -0.42280 -0.41968 -0.40453 -0.40384 -0.39662 -0.38470 -0.38436 -0.35880 -0.35273 -0.35039 -0.33897 -0.33276 -0.32789 -0.30328 -0.28769 -0.27038 -0.25727 -0.23901 -0.23186 -0.21533 -0.19355 -0.09921 -0.09076 -0.04843 -0.03368 -0.02957 0.00321 0.04488 0.04834 0.08254 0.10247 0.10589 0.10874 0.11274 0.12601 0.14316 0.15067 0.15153 0.16533 0.17540 0.18793 0.19682 0.20551 0.21233 0.21477 0.22455 0.23900 0.24491 0.26461 0.26696 0.27141 0.27754 0.28845 0.29873 0.30910 0.31483 0.32347 0.33573 0.33814 0.34628 0.34997 0.35871 0.36414 0.37930 0.38674 0.40134 0.40239 0.41328 0.42687 0.44663 0.45834 0.46408 0.47313 0.47905 0.50414 0.51526 0.52256 0.52380 0.54668 0.59385 0.60034 0.61193 0.61639 0.61981 0.63750 0.66182 0.66476 0.67588 0.69061 0.71485 0.73714 0.74609 0.78702 0.79611 0.82198 0.82253 0.82817 0.84442 0.86471 0.87497 0.90148 0.91279 0.94816 0.95413 0.96623 0.98947 1.03490 1.04099 1.05172 1.08813 1.09237 1.09884 1.14000 1.16385 1.16512 1.18754 1.22578 1.27484 1.29805 1.40548 1.44242 1.59797 1.70272 1.74197 5.85907 5.89515 5.91657 8.81417 22.23458 22.43041 22.51602 22.54185 22.56076 22.59650 22.61147 22.65818 22.69074 22.70142 22.77011 31.45873 41.47500 41.54953 41.57118 217.71920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl O O O N C C C C C C C C C C C H H H H H H H H -0.034636 -0.215551 -0.381688 -0.283890 -0.389913 0.165254 0.191479 0.407653 0.067198 -0.388411 0.135386 -0.282013 -0.344638 -0.249740 -0.783182 0.111693 0.315535 0.292826 0.295572 0.263767 0.267401 0.192841 0.267401 0.379656 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 Cl O O O N C C C C C C C C C C C -0.034636 -0.215551 -0.002032 -0.283890 -0.074379 0.165254 0.191479 0.407653 0.067198 -0.095585 0.135386 -0.282013 -0.049067 0.014027 -0.055539 0.111693 0.00000 1.35168423e+00 1.72103309e+00 2.24078377e-04 2.47180959e+02 2.66267856e+00 1.55057201e+02 5.81766834e-04 4.85074028e-04 5.99775443e+01 -100.9711 -4.0661 -0.0015 0.0019 0.0028 7.7896 11.7917 36.3403 51.7742 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -100.9646 36.0260 51.6846 82.8425 113.6506 142.9030 223.5223 234.8888 256.9431 264.7507 289.0344 300.5392 364.4581 399.1878 408.9332 454.0938 484.1845 523.0731 544.4483 575.8068 587.4405 600.9752 608.5796 636.5891 656.2048 690.6635 742.5495 744.0537 801.0052 834.4409 851.1398 895.9637 945.6163 964.6970 990.6855 1010.1937 1032.4143 1046.2070 1128.5077 1161.1215 1194.7998 1211.4185 1241.3442 1280.7629 1337.8605 1371.9989 1378.0320 1402.5689 1424.2171 1434.1467 1456.1416 1480.5531 1509.1805 1557.1632 1572.6853 1593.6533 1607.6309 1633.5794 2989.8384 3072.4376 3081.4466 3157.9000 3162.9913 3176.8467 3490.4103 3566.0398 1.0404 9.3785 10.9877 6.8917 4.0260 9.4882 8.8739 4.9238 4.4088 11.8245 4.4790 5.5311 9.5675 6.6453 6.6651 3.4960 5.6611 3.8082 6.8413 4.9021 3.9146 6.0059 1.3329 1.3794 6.1412 3.6549 5.9917 6.3932 3.0467 4.7943 1.8494 5.7498 4.8372 1.3774 1.3415 1.7118 1.4847 3.1032 1.6731 2.2699 2.1758 1.7756 4.0709 1.7540 2.4044 3.9913 4.8786 2.3651 1.6619 2.8156 1.0416 1.2371 2.8324 9.8677 5.7381 7.0476 5.0896 6.8419 1.0373 1.0981 1.0976 1.0886 1.0942 1.0973 1.0636 1.0771 0.0062 0.0072 0.0173 0.0279 0.0306 0.1142 0.2612 0.1601 0.1715 0.4883 0.2205 0.2943 0.7488 0.6239 0.6567 0.4247 0.7819 0.6139 1.1948 0.9576 0.7959 1.2780 0.2909 0.3294 1.5581 1.0272 1.9465 2.0854 1.1517 1.9668 0.7894 2.7194 2.5484 0.7553 0.7757 1.0292 0.9324 2.0012 1.2554 1.8031 1.8301 1.5353 3.6960 1.6952 2.5356 4.4266 5.4584 2.7412 1.9862 3.4120 1.3013 1.5977 3.8009 14.0972 8.3618 10.5458 7.7501 10.7575 5.4632 6.1075 6.1407 6.3960 6.4495 6.5251 7.6342 8.0703 1.0107 2.3627 1.8552 3.4157 0.0404 0.0520 6.6386 0.0436 7.2240 0.6870 1.8281 9.5895 4.6781 13.6478 17.7262 2.7448 4.7470 4.8211 44.7807 16.1510 4.9166 2.4615 84.8295 101.4736 13.0944 46.4956 38.0400 5.0207 41.0006 20.2123 15.4429 12.1078 49.9059 8.8758 2.2182 12.7059 5.2948 382.4508 5.4968 49.9799 4.4289 0.7302 35.1565 3.5575 66.0937 33.8196 20.7710 6.7214 8.3676 107.5359 14.9687 11.2667 119.2915 148.5129 265.7560 195.8630 113.1115 271.6213 20.4848 7.0887 28.2264 2.3334 2.8069 2.6711 36.1019 73.3745 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 -0.43 0.22 -0.26 0.00 0.00 0.61 0.44 -0.22 -0.26 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 -0.32 0.00 0.00 0.57 0.00 0.00 -0.15 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 0.01 0.04 0.00 0.05 0.00 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