Gaussian 09 GINC-KIMIK2028 CBGUSER 000222629 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.9808699999999 0 1 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19182.inp" -scrdir="/scratch/" chk=000222629.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 000222629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 4 4 6 7 15 16 8 9 10 11 10 12 11 13 14 2.0979 1.2227 1.2221 1.4618 1.3748 1.013 1.0049 1.4073 1.4136 1.4226 1.4291 1.3852 1.1012 1.3793 1.0977 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 1 1 7 7 7 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 8 9 9 10 11 11 10 12 12 11 13 13 7 8 8 9 14 14 124.421 117.7229 117.8561 121.2757 121.3805 117.3436 119.7991 119.6329 120.568 121.9796 119.1198 118.9006 119.7465 118.8279 121.4257 119.9339 118.9986 121.0676 122.2086 117.2613 120.5301 120.3209 119.6895 119.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 16 16 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 8 9 8 9 10 11 10 11 10 12 10 12 11 13 11 13 1 8 1 8 9 14 9 14 1 7 1 7 7 14 7 14 179.9729 -0.026 -0.0142 179.9869 -0.0611 179.955 -179.9387 0.0774 -179.9973 -0.0002 0.0015 179.9986 179.9992 0.0021 0.0004 -179.9968 0.0305 -179.9738 -179.9856 0.0101 179.9762 -0.0215 -0.0081 179.9941 179.989 -0.0068 -0.008 179.9961 0.003 -179.9993 -179.9999 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2728 LenP2D= 9996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.17D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01628 0.01787 0.01881 0.01985 0.02002 0.02026 0.02026 0.02078 0.02103 0.02166 0.02190 0.09792 0.13801 0.15608 0.15937 0.16000 0.16006 0.16147 0.18590 0.22289 0.23830 0.24908 0.24972 0.25002 0.25078 0.26121 0.30298 0.33606 0.33941 0.35061 0.39196 0.40380 0.43194 0.43762 0.45467 0.46231 0.47506 0.49872 0.51840 0.61401 0.94331 RFO step: Lambda=-3.33251350D-06. 1 2 0.00090522 0.00000028 0.00000083 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 4.07212 2.44844 2.44759 2.77174 2.60512 1.92632 1.92022 2.67433 2.67350 2.71108 2.70884 2.64424 2.06500 2.64093 2.06507 2.07048 2.16058 2.05848 2.06413 2.10328 2.10666 2.07324 2.07786 2.08862 2.11671 2.13363 2.09942 2.05014 2.07601 2.07453 2.13265 2.07979 2.08129 2.12211 2.08939 2.07108 2.12271 2.12101 2.06931 2.09286 3.14138 -0.00025 0.00033 -3.14130 0.00008 -3.14149 3.14150 -0.00008 -3.14158 -0.00003 0.00005 -3.14158 3.14156 0.00001 -0.00007 3.14156 0.00000 3.14158 3.14158 -0.00002 3.14159 0.00000 0.00001 -3.14158 3.14158 0.00000 0.00003 -3.14156 0.00004 -3.14156 -3.14159 -0.00001 0.00047 0.00045 0.00052 0.00049 0.00027 0.00017 0.00046 0.00014 0.00037 0.00016 0.00010 0.00052 -0.00003 0.00021 0.00003 0.00015 -0.00013 0.00002 0.00011 0.00001 0.00003 -0.00004 0.00009 0.00018 -0.00027 -0.00019 0.00013 0.00005 0.00025 -0.00015 -0.00010 0.00011 -0.00006 -0.00005 -0.00008 0.00026 -0.00019 0.00005 -0.00007 0.00002 0.00003 0.00003 -0.00003 -0.00003 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 0.00119 0.00015 0.00018 0.00172 0.00019 0.00011 0.00027 -0.00026 -0.00005 0.00016 0.00004 0.00033 -0.00005 0.00025 -0.00002 0.00017 0.00023 -0.00019 -0.00005 -0.00018 -0.00004 0.00022 -0.00032 -0.00019 0.00051 -0.00005 0.00014 -0.00008 -0.00027 0.00035 -0.00008 -0.00037 0.00031 0.00005 -0.00036 0.00032 0.00005 0.00016 -0.00027 0.00011 -0.00091 -0.00090 0.00091 0.00092 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00159 0.00056 0.00059 -0.00051 0.00023 0.00022 0.00058 0.00043 0.00069 0.00024 0.00011 0.00046 -0.00003 0.00010 0.00009 0.00023 -0.00087 0.00032 0.00055 0.00007 0.00016 -0.00023 0.00041 0.00063 -0.00104 -0.00049 0.00036 0.00013 0.00087 -0.00065 -0.00022 0.00049 -0.00030 -0.00020 -0.00010 0.00058 -0.00048 0.00003 -0.00007 0.00004 0.00113 0.00116 -0.00120 -0.00118 -0.00003 -0.00005 0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00277 0.00071 0.00077 0.00121 0.00042 0.00033 0.00085 0.00017 0.00064 0.00040 0.00015 0.00079 -0.00008 0.00035 0.00006 0.00040 -0.00064 0.00013 0.00051 -0.00010 0.00011 -0.00001 0.00009 0.00044 -0.00053 -0.00054 0.00049 0.00005 0.00060 -0.00030 -0.00030 0.00013 0.00002 -0.00015 -0.00046 0.00090 -0.00044 0.00019 -0.00034 0.00015 0.00021 0.00026 -0.00030 -0.00025 -0.00004 -0.00006 0.00005 0.00003 -0.00001 0.00003 -0.00006 -0.00001 0.00003 -0.00002 0.00008 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00001 0.00001 4.07489 2.44915 2.44836 2.77295 2.60554 1.92664 1.92107 2.67451 2.67414 2.71148 2.70899 2.64503 2.06492 2.64127 2.06513 2.07088 2.15994 2.05861 2.06463 2.10318 2.10678 2.07323 2.07794 2.08906 2.11618 2.13309 2.09991 2.05019 2.07661 2.07423 2.13235 2.07992 2.08131 2.12196 2.08893 2.07198 2.12227 2.12120 2.06897 2.09301 3.14159 0.00001 0.00003 -3.14155 0.00005 -3.14155 3.14155 -0.00005 3.14159 0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00001 3.14159 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 -3.14159 -3.14157 0.00001 0.00001 3.14159 0.00000 3.14159 -3.14158 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000525 0.000176 0.004330 0.000905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.645586e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 11 10 4 4 6 7 15 16 8 9 10 11 10 12 11 13 14 2.1549 1.2957 1.2952 1.4667 1.3786 1.0194 1.0161 1.4152 1.4148 1.4346 1.4335 1.3993 1.0927 1.3975 1.0928 1.0957 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 2 2 3 7 7 15 4 4 8 5 5 10 6 6 10 6 6 11 1 1 7 7 7 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 6 6 15 16 16 8 9 9 10 11 11 10 12 12 11 13 13 7 8 8 9 14 14 123.7923 117.942 118.2657 120.5091 120.7029 118.7879 119.0525 119.669 121.2785 122.2478 120.2877 117.4644 118.9465 118.8616 122.1919 119.1631 119.2492 121.5877 119.7134 118.6644 121.6223 121.5252 118.5629 119.9119 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 2 2 3 3 15 15 16 16 4 4 9 9 4 4 8 8 5 5 11 11 5 5 10 10 6 6 12 12 6 6 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 8 9 8 9 10 11 10 11 10 12 10 12 11 13 11 13 1 8 1 8 9 14 9 14 1 7 1 7 7 14 7 179.9877 -0.0145 0.019 -179.9832 0.0049 -179.9944 179.9947 -0.0045 180.0007 -0.0014 0.0029 180.0007 179.9983 0.0004 -0.0039 179.9982 -0.0003 179.9994 179.999 -0.0014 -180.0004 0.0 0.0003 -179.9993 -180.0006 -0.0002 0.0017 180.002 0.0023 180.0018 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.9808699999999 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.568285 0.000000 5.460870 2.162833 0.000000 5.462816 1.222678 1.222123 0.000000 3.325174 6.297490 6.313860 5.642365 0.000000 4.335509 2.301014 2.302152 1.461792 4.180628 0.000000 3.099490 4.954988 4.959463 4.267922 1.374762 2.806133 0.000000 2.997069 3.571958 2.735823 2.482333 3.703212 1.407295 2.438189 0.000000 4.910570 2.733421 3.576990 2.485630 3.678131 1.413563 2.436180 2.449898 0.000000 2.097947 4.715385 4.119763 3.750325 2.446519 2.415303 1.422626 1.385201 2.813501 0.000000 4.427268 4.111630 4.718722 3.749527 2.417536 2.417927 1.429104 2.817567 1.379280 2.455880 0.000000 3.063394 3.895255 2.414381 2.681987 4.614485 2.165096 3.446873 1.101211 3.438167 2.173042 3.918259 0.000000 6.007242 2.414874 3.899580 2.686507 4.575667 2.169728 3.440933 3.435127 1.097743 3.910827 2.161052 4.327401 0.000000 5.282653 4.775769 5.679775 4.625410 2.649391 3.406812 2.183213 3.905573 2.141595 3.442504 1.088024 5.006279 2.489610 0.000000 2.828555 7.019193 6.767106 6.243349 1.013020 4.797645 2.088588 4.050450 4.516056 2.675931 3.348146 4.797194 5.479621 3.661132 0.000000 4.318472 6.713733 7.003722 6.210379 1.004930 4.769338 2.082941 4.517821 3.994564 3.360543 2.622743 5.495719 4.722638 2.422150 1.723744 0.000000 1.3359683 0.3651199 0.2867509 -9.97057 -9.96107 -9.94215 -9.93680 -9.93460 -1.16168 -0.99034 -0.88760 -0.81653 -0.74397 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03638 0.97065 0.93387 0.84250 1.06467 0.61260 0.49089 0.84977 0.02036 0.01489 0.02896 1.13259 0.85895 0.98044 0.90564 1.19077 1.10638 1.05589 0.32851 0.27892 0.36154 1.13259 0.85895 0.98028 0.90569 1.34463 0.95350 1.05545 0.41917 0.18765 0.36069 1.15948 0.83053 0.90036 0.55417 1.02990 0.97093 0.98824 0.18169 0.05519 0.29721 1.15902 0.83136 0.81549 0.75384 0.96336 0.99919 1.20288 0.17455 0.23209 0.54085 1.17430 0.81405 0.76337 0.33628 0.78872 0.93753 0.88104 -0.03645 -0.25527 0.23463 1.17443 0.81402 0.77269 0.29976 0.85319 0.93327 0.77575 -0.05471 -0.41444 0.15305 1.17437 0.81399 0.75667 0.53599 0.91129 0.96495 0.74669 0.04978 0.16651 0.18824 1.17438 0.81404 0.75583 0.55113 0.95054 0.93210 0.73878 0.11176 0.11906 0.21210 1.17436 0.81404 0.72864 0.74817 0.88432 0.83103 0.87139 0.21841 -0.00511 0.31625 1.17429 0.81414 0.74714 0.52780 0.91575 0.91855 0.81498 0.07245 0.11351 0.26095 0.50206 0.20124 0.50552 0.21110 0.51577 0.24392 0.48921 0.19173 0.49845 0.18242 -6.8769 -2.7532 0.0010 7.4076 -78.8068 -70.9532 -80.3036 3.1759 -0.0099 0.0000 -2.1189 5.7347 -3.6157 3.1759 -0.0099 0.0000 9.2168 -109.6187 0.0185 13.0270 -49.2734 0.0128 53.3630 -30.6857 0.0067 0.0086 -2282.7224 -1035.5443 -99.3359 288.3022 -0.2375 241.2714 -0.0323 -0.1307 -0.0538 -523.2621 -421.6410 -217.9976 -0.0208 -0.0568 89.4498 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9808699999999 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.725329 0.000000 5.568647 2.285391 0.000000 5.552237 1.295659 1.295207 0.000000 3.314294 6.390996 6.398624 5.681652 0.000000 4.417334 2.368761 2.372378 1.466743 4.214911 0.000000 3.125111 5.044579 5.044569 4.303207 1.378569 2.836473 0.000000 3.081256 3.646415 2.769013 2.483970 3.740326 1.415197 2.474114 0.000000 4.981822 2.775438 3.653450 2.491415 3.721393 1.414754 2.470379 2.466444 0.000000 2.154873 4.792598 4.167660 3.761602 2.463583 2.424374 1.434642 1.399271 2.827014 0.000000 4.459943 4.172238 4.797213 3.766506 2.438960 2.425182 1.433455 2.830551 1.397519 2.451508 0.000000 3.166061 3.961723 2.413985 2.674767 4.645587 2.165599 3.475603 1.092750 3.443774 2.186615 3.922721 0.000000 6.074077 2.434250 3.980067 2.693914 4.614994 2.169451 3.468397 3.446652 1.092787 3.919447 2.178793 4.328241 0.000000 5.306151 4.834556 5.770979 4.652023 2.662372 3.421836 2.181077 3.926169 2.163475 3.443160 1.095651 5.018372 2.516361 0.000000 2.778935 7.107599 6.829236 6.270342 1.019363 4.821890 2.089591 4.073339 4.553705 2.682589 3.367027 4.814921 5.514845 3.679263 0.000000 4.316766 6.801299 7.098239 6.252418 1.016135 4.804988 2.088889 4.559905 4.036840 3.383306 2.645522 5.532036 4.761366 2.431438 1.751931 0.000000 1.3267911 0.3512881 0.2777496 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2850 NPrTT= 14596 LenC2= 2723 LenP2D= 9952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.42D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -502.055472819792 -502.154347979299 -0.098875159508 -502.300216354921 -0.145868375621 -502.302890057980 -0.002673703060 -502.315482374314 -0.012592316333 -502.320138718356 -0.004656344042 -502.321667567246 -0.001528848890 -502.321777074800 -0.000109507554 -502.321783139151 -0.000006064351 -502.321783504786 -0.000000365635 -502.321783593406 -0.000000088620 -502.321783597119 -0.000000003713 -502.321783597887 -0.000000000768 -502.321783597907 -0.000000000020 -502.321783597914 -0.000000000008 -502.321783598 15 4.928086720859e+02 -2.264046028460e+03 7.214834282471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28271957. IVT= 63957 IEndB= 63957 NGot= 939524096 MDV= 912216869 LenX= 912216869 LenY= 912201787 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -2.70559928e+00 -1.08319374e+00 4.09838237e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 53 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.013790031 0.010629211 -0.000002284 0.060645327 -0.076394679 0.000028042 0.024534632 0.095213640 -0.000022128 -0.068288993 -0.014086225 0.000005882 -0.003113014 0.005832828 0.000034458 -0.013397339 -0.006624852 -0.000015131 -0.008098512 -0.007459056 -0.000027064 0.016928757 0.011099546 0.000005405 0.019858799 -0.002887865 0.000011246 0.001755920 -0.006807772 0.000001395 -0.007889015 0.003876889 0.000000674 -0.000702013 -0.005312641 0.000000049 -0.001390464 0.002526338 -0.000000339 -0.003079361 -0.004017973 -0.000004274 -0.002596895 0.005216815 -0.000009073 -0.001377797 -0.010804207 -0.000006858 0.095213640 0.023224133 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.336667975307 -502.336729761091 -0.000061785785 -502.336711799927 0.000017961164 -502.336749617325 -0.000037817397 -502.336750948483 -0.000001331158 -502.336751884959 -0.000000936476 -502.336751972418 -0.000000087459 -502.336751980548 -0.000000008130 -502.336751981002 -0.000000000454 -502.336751981041 -0.000000000040 -502.336751981051 -0.000000000010 -502.336751981 11 4.921436766561e+02 -2.247080535060e+03 7.134878692363e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=28271204. IVT= 63957 IEndB= 63957 NGot= 939524096 MDV= 912216869 LenX= 912216869 LenY= 912201787 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= 7381 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 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 -18.788665 -18.788569 -14.201315 -14.050714 -10.002034 -9.979698 -9.971284 -9.948192 -9.943093 -9.941408 -1.097265 -0.941534 -0.888753 -0.815414 -0.740101 -0.725754 -0.660211 -0.644601 -0.591607 -0.545876 -0.516196 -0.511559 -0.480047 -0.459226 -0.445723 -0.422768 -0.417197 -0.398421 -0.386024 -0.385962 -0.333019 -0.313090 -0.288210 -0.264305 -0.257691 -0.247808 -0.243158 -0.228531 -0.215127 -0.127346 -0.090236 -0.071940 -0.038302 0.013503 0.035054 0.035823 0.046920 0.075807 0.076128 0.086772 0.110125 0.135659 0.148596 0.158190 0.160617 0.184383 0.201398 0.237141 0.244321 0.256931 0.270136 0.306537 0.319108 0.320326 0.321831 0.335260 0.353789 0.360177 0.363858 0.366086 0.383856 0.398710 0.411520 0.428705 0.439331 0.462794 0.466546 0.489756 0.517049 0.536684 0.540749 0.574473 0.596530 0.611357 0.625639 0.661503 0.681255 0.689094 0.732156 0.753996 0.760777 0.792676 0.821222 0.843591 0.878551 0.905655 0.920635 0.949919 0.985638 1.028186 1.077999 1.095234 1.170440 1.205758 1.280573 1.340610 1.402639 1.441939 1.549060 1.755880 13.287547 22.227318 22.507658 22.543195 22.598325 22.671304 22.741212 31.352184 31.461310 41.459160 41.565630 29.116941 29.117083 22.046941 22.046082 15.957276 15.957049 15.954527 15.953953 15.954488 15.954949 2.486094 2.811986 1.846084 1.645896 1.732026 1.563218 0.878983 1.951289 1.381549 1.943413 1.340518 1.340365 2.365875 1.680011 1.889640 1.265389 2.125711 1.354557 1.400385 1.077503 1.252137 1.350008 0.874791 0.629689 2.352264 2.338945 1.039461 2.579052 1.515708 2.459820 1.314629 1.411984 1.927047 0.688926 0.313319 0.203785 1.133626 1.875013 2.465068 1.305739 1.843732 1.571019 1.774314 1.735778 1.916365 1.419635 2.330726 1.673623 2.075267 1.279380 1.385124 1.444090 1.674815 1.567116 1.377667 1.594391 2.173754 1.710683 2.135952 1.531574 1.548351 2.476305 2.664479 1.970216 2.169979 1.636080 1.740102 1.868858 2.313054 2.600172 2.043380 2.760542 2.508660 2.670591 2.359641 2.435038 2.663285 2.350070 1.863289 1.596888 2.486981 2.311668 2.462600 2.349797 3.060264 2.827680 2.783130 2.851112 2.857488 2.777966 2.380103 2.483979 2.627808 2.381784 2.678951 3.730540 2.910284 3.792856 4.887342 5.345563 2.909476 57.396460 57.394189 57.396484 57.378996 57.389904 57.380884 80.066831 80.070475 105.851814 105.838587 4.921436766561D+02 PT568.200S Mon Dec 4 12:19:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N N C C C C C C H H H H H 0.134474 -0.199630 -0.198608 0.032299 -0.672642 0.361793 0.692991 -0.308477 -0.359726 -0.581501 -0.359558 0.296700 0.283383 0.240308 0.319065 0.319131 0.00000 -9.97970 -9.97128 -9.94819 -9.94309 -9.94141 -1.09727 -0.94153 -0.88875 -0.81541 -0.74010 -0.72575 -0.66021 -0.64460 -0.59161 -0.54588 -0.51620 -0.51156 -0.48005 -0.45923 -0.44572 -0.42277 -0.41720 -0.39842 -0.38602 -0.38596 -0.33302 -0.31309 -0.28821 -0.26430 -0.25769 -0.24781 -0.24316 -0.22853 -0.21513 -0.12735 -0.09024 -0.07194 -0.03830 0.01350 0.03505 0.03582 0.04692 0.07581 0.07613 0.08677 0.11012 0.13566 0.14860 0.15819 0.16062 0.18438 0.20140 0.23714 0.24432 0.25693 0.27014 0.30654 0.31911 0.32033 0.32183 0.33526 0.35379 0.36018 0.36386 0.36609 0.38386 0.39871 0.41152 0.42870 0.43933 0.46279 0.46655 0.48976 0.51705 0.53668 0.54075 0.57447 0.59653 0.61136 0.62564 0.66150 0.68125 0.68909 0.73216 0.75400 0.76078 0.79268 0.82122 0.84359 0.87855 0.90565 0.92063 0.94992 0.98564 1.02819 1.07800 1.09523 1.17044 1.20576 1.28057 1.34061 1.40264 1.44194 1.54906 1.75588 13.28755 22.22732 22.50766 22.54320 22.59833 22.67130 22.74121 31.35218 31.46131 41.45916 41.56563 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 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 -18.78867 -18.78857 -14.20132 -14.05071 -10.00203 -9.97970 -9.97128 -9.94819 -9.94309 -9.94141 -1.09727 -0.94153 -0.88875 -0.81541 -0.74010 -0.72575 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0.02200 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.03771 0.96710 0.91357 0.85251 1.06443 0.60272 0.52436 0.85543 0.01940 0.01405 0.02871 1.13276 0.85884 0.98983 0.93001 1.16522 1.07066 1.05155 0.34790 0.29707 0.37994 1.13276 0.85884 0.98980 0.92967 1.33555 0.90081 1.05153 0.43976 0.20418 0.37932 1.15965 0.83048 0.89347 0.64378 1.00052 0.94460 0.96659 0.16919 0.05651 0.31643 1.15904 0.83136 0.81542 0.76069 0.95945 0.99619 1.19849 0.17384 0.23444 0.53645 1.17433 0.81407 0.76423 0.34215 0.78044 0.93726 0.87522 -0.06624 -0.25231 0.23216 1.17444 0.81405 0.77262 0.30327 0.85301 0.92792 0.77322 -0.05491 -0.40395 0.15971 1.17439 0.81401 0.75806 0.54373 0.90364 0.96646 0.74551 0.07270 0.15700 0.19064 1.17439 0.81406 0.75682 0.55597 0.94478 0.93097 0.73676 0.11480 0.11832 0.21149 1.17445 0.81403 0.73118 0.74874 0.86958 0.81309 0.86262 0.22218 -0.00397 0.30952 1.17432 0.81416 0.74672 0.53851 0.90841 0.91435 0.81085 0.06628 0.11015 0.26344 0.50372 0.19415 0.50618 0.20577 0.51269 0.25181 0.48471 0.19611 0.49256 0.18596 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N N C C C C C C H H H H H 0.120010 -0.223776 -0.222214 0.018793 -0.665358 0.398694 0.680611 -0.326139 -0.358367 -0.541417 -0.347186 0.302135 0.288050 0.235502 0.319180 0.321482 0.00000 -2.89563452e+00 -1.14546742e+00 -7.79431162e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3600 -2.9115 -0.0020 7.9149 -79.7247 -71.0135 -80.7408 3.1337 -0.0007 0.0010 -2.5650 6.1461 -3.5811 3.1337 -0.0007 0.0010 3.3850 -111.0147 0.0291 13.3271 -49.8101 -0.0214 53.9573 -30.8241 0.0010 -0.0074 -2380.9686 -1049.1488 -99.9924 292.2524 -0.1457 252.7283 0.0101 -0.1634 0.0009 -536.6558 -439.5902 -220.1151 0.0082 -0.0447 92.7792 0 -502.336752 9.985E-9 1.811E-4 -1.907007,4.5694884,-2.6624813,2.3298029,-0.0005016,0.0007542 C01 [X(C6H5I1N2O2)] -2.8956345 -1.1454674 -0.0007794 @ -0.000393603 0.000286393 0.000000007 0.000345520 -0.000280063 -0.000024319 0.000225949 0.000492025 -0.000024690 -0.000117424 0.000022789 0.000069687 0.000017543 0.000346467 -0.000002342 0.000161022 0.000211786 -0.000021279 0.000241932 -0.000234034 -0.000001857 0.000257375 -0.000223054 0.000000971 -0.000146664 -0.000164660 0.000000986 -0.000277972 0.000067755 0.000001382 0.000018708 0.000013795 -0.000000168 -0.000007507 -0.000034327 -0.000000843 0.000035968 -0.000009118 0.000000010 -0.000067507 -0.000132485 0.000000092 -0.000133429 0.000082585 0.000001359 -0.000159913 -0.000445854 0.000001005 258.9808699999999 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000222629 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5IN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.9808699999999 0 1 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23557.inp" -scrdir="/scratch/" chk=000222629-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 000222629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 127 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000501 0.000191 0.009278 0.002550 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.779866e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.1122366258 121 279 121 39 39 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9808699999999 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 6.725330 0.000000 5.568648 2.285391 0.000000 5.552237 1.295659 1.295207 0.000000 3.314294 6.390996 6.398624 5.681652 0.000000 4.417334 2.368761 2.372378 1.466742 4.214911 0.000000 3.125111 5.044579 5.044569 4.303208 1.378569 2.836473 0.000000 3.081257 3.646415 2.769013 2.483970 3.740326 1.415197 2.474114 0.000000 4.981823 2.775438 3.653450 2.491415 3.721393 1.414755 2.470380 2.466444 0.000000 2.154873 4.792598 4.167661 3.761602 2.463582 2.424375 1.434642 1.399272 2.827015 0.000000 4.459943 4.172237 4.797213 3.766505 2.438961 2.425182 1.433455 2.830551 1.397518 2.451508 0.000000 3.166061 3.961723 2.413985 2.674767 4.645587 2.165599 3.475604 1.092750 3.443774 2.186616 3.922722 0.000000 6.074078 2.434249 3.980066 2.693913 4.614994 2.169451 3.468397 3.446653 1.092787 3.919447 2.178793 4.328241 0.000000 5.306151 4.834556 5.770978 4.652023 2.662373 3.421836 2.181077 3.926169 2.163475 3.443160 1.095652 5.018372 2.516361 0.000000 2.778935 7.107599 6.829236 6.270342 1.019363 4.821890 2.089591 4.073340 4.553705 2.682589 3.367027 4.814921 5.514845 3.679263 0.000000 4.316766 6.801299 7.098238 6.252418 1.016136 4.804988 2.088889 4.559905 4.036840 3.383306 2.645522 5.532037 4.761366 2.431438 1.751931 0.000000 C6H5IN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9808699999999 AuxInfo=1/0/N:9,11,8,6,10,7,1,5,4,2,3/E:(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.1,11.1/rA:16IO1O1NNC3C3C3C3C3C3HHHHH/rB:;;s2s3;;s4;s5;s6;s6;s1s7s8;s7s9;s8;s9;s11;s5;s5;/rC:;;;;;;;;;;;;;;;; 1.3267913 0.3512880 0.2777496 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= 2850 NPrTT= 14596 LenC2= 2723 LenP2D= 9952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 121 RedAO= T EigKep= 4.42D-04 NBF= 121 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 121 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -502.056406670011 -502.155993676016 -0.099587006005 -502.303232430072 -0.147238754056 -502.010487390452 0.292745039620 -502.301845499923 -0.291358109471 -502.248161286850 0.053684213073 -502.336124392802 -0.087963105953 -502.336681941689 -0.000557548887 -502.336768142368 -0.000086200679 -502.336770806691 -0.000002664323 -502.336771227239 -0.000000420548 -502.336771262096 -0.000000034856 -502.336771265792 -0.000000003696 -502.336771265964 -0.000000000172 -502.336771265998 -0.000000000033 -502.336771266004 -0.000000000006 -502.336771266 16 4.921437012085e+02 -2.247080406430e+03 7.134876973300e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=28271400. IVT= 64153 IEndB= 64153 NGot= 939524096 MDV= 912216673 LenX= 912216673 LenY= 912201591 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523811 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=28260526. 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= 7381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 49 vectors produced by pass 0 Test12= 6.27D-15 1.96D-09 XBig12= 7.72D+02 2.13D+01. AX will form 49 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 3.87D+02 6.59D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 1.93D+00 3.15D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 2.50D-03 7.65D-03. 44 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 9.35D-07 1.31D-04. 10 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 6.76D-11 1.21D-06. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 2.17D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.421 -11.331 132.674 -0.018 0.013 36.864 440.069 -44.715 335.455 -0.042 0.044 51.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT462.800S Mon Dec 4 12:21:21 2017 -18.78867 -18.78857 -14.20132 -14.05072 -10.00204 -9.97970 -9.97128 -9.94819 -9.94309 -9.94140 -1.09727 -0.94153 -0.88876 -0.81542 -0.74010 -0.72576 -0.66022 -0.64460 -0.59161 -0.54588 -0.51620 -0.51156 -0.48005 -0.45923 -0.44572 -0.42277 -0.41720 -0.39842 -0.38603 -0.38596 -0.33303 -0.31309 -0.28821 -0.26432 -0.25769 -0.24781 -0.24316 -0.22853 -0.21513 -0.12735 -0.09023 -0.07194 -0.03830 0.01349 0.03505 0.03578 0.04691 0.07580 0.07613 0.08677 0.11013 0.13566 0.14859 0.15819 0.16063 0.18438 0.20139 0.23714 0.24431 0.25707 0.27016 0.30649 0.31910 0.32031 0.32185 0.33528 0.35380 0.36026 0.36384 0.36609 0.38383 0.39871 0.41154 0.42873 0.43933 0.46278 0.46654 0.48978 0.51705 0.53666 0.54075 0.57447 0.59652 0.61134 0.62564 0.66151 0.68126 0.68908 0.73216 0.75401 0.76079 0.79265 0.82124 0.84358 0.87858 0.90566 0.92064 0.94992 0.98565 1.02822 1.07791 1.09527 1.17046 1.20572 1.28058 1.34062 1.40267 1.44189 1.54908 1.75587 13.28751 22.22732 22.50766 22.54320 22.59833 22.67131 22.74121 31.35218 31.46131 41.45916 41.56563 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 I O O N N C C C C C C H H H H H 0.119961 -0.223766 -0.222212 0.018793 -0.665341 0.398681 0.680587 -0.326075 -0.358314 -0.541465 -0.347144 0.302088 0.288036 0.235487 0.319204 0.321481 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 I O O N N C C C C C C 0.119961 -0.223766 -0.222212 0.018793 -0.024656 0.398681 0.680587 -0.023987 -0.070279 -0.541465 -0.111657 0.00000 -2.17258630e+00 2.23106944e+00 7.80076702e-04 1.90420621e+02 -1.13314785e+01 1.32673743e+02 -1.83628507e-02 1.32992369e-02 3.68638940e+01 -10.5026 -6.0589 -0.0004 -0.0001 0.0004 7.4914 59.0875 105.8595 126.2666 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 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 59.0797 105.8579 126.2625 146.0672 214.8055 255.9995 301.0211 352.3680 429.5537 432.1375 453.5274 501.0737 527.1869 535.6128 622.4522 657.1446 681.7581 732.5580 769.2801 828.5492 846.0671 931.2309 977.6824 1005.3311 1030.9957 1101.6213 1150.5863 1216.5320 1266.8643 1328.3232 1352.0050 1397.5879 1435.4824 1493.5408 1565.1799 1608.7573 1642.0913 3140.8732 3183.8394 3187.2036 3524.6665 3678.8188 14.1133 5.3896 14.9471 5.0488 7.5386 7.9170 5.7281 9.3466 3.6016 1.9755 1.3116 1.3933 5.5810 2.8628 8.3613 8.4923 6.1293 3.9576 8.4106 1.6205 6.5307 1.3941 1.3427 2.9583 1.5458 2.8594 1.2079 5.8631 1.5017 2.4284 6.8991 5.8989 6.4378 3.6280 7.9169 3.4733 1.4386 1.0903 1.0925 1.0952 1.0477 1.1016 0.0290 0.0356 0.1404 0.0635 0.2049 0.3057 0.3058 0.6838 0.3915 0.2174 0.1590 0.2061 0.9139 0.4839 1.9087 2.1607 1.6785 1.2513 2.9325 0.6554 2.7543 0.7123 0.7562 1.7616 0.9681 2.0445 0.9422 5.1124 1.4200 2.5245 7.4302 6.7886 7.8160 4.7682 11.4271 5.2963 2.2855 6.3373 6.5250 6.5550 7.6688 8.7842 0.1551 0.0047 2.1116 0.2607 2.0778 0.4787 13.7246 0.2397 1.6464 43.3363 1.5446 210.8194 3.5894 35.7893 11.1281 42.7945 10.2367 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