Gaussian 09 GINC-KIMIK2073 CBGUSER 000298500 EM64L-G09RevD.01 19-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 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24270.inp" -scrdir="/scratch/" chk=000298500.chk nprocshared=4 mem=3GB #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 000298500 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 4 4 7 8 12 7 9 10 8 9 13 11 15 18 12 19 14 20 14 16 21 22 17 23 17 24 25 1.2189 1.2218 1.3605 1.3608 1.4799 1.4417 1.4054 1.435 1.4433 1.3986 1.4434 1.4492 1.4487 1.0923 1.3711 1.0971 1.3595 1.0938 1.4411 1.3619 1.0901 1.0961 1.3609 1.0923 1.441 1.0901 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 1 1 2 7 7 9 8 8 9 3 3 5 3 3 6 5 5 6 5 5 12 7 7 14 4 4 10 6 6 16 11 11 12 8 8 17 13 13 17 15 15 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 2 12 12 9 10 10 9 13 13 5 11 11 6 15 15 6 18 18 12 19 19 14 20 20 10 14 14 16 21 21 12 22 22 17 23 23 17 24 24 16 25 25 118.8344 124.8306 117.8613 117.3081 118.4411 118.8983 122.6606 118.346 118.5918 123.0622 122.1594 118.5725 119.2682 122.3421 118.5346 119.1232 119.877 119.9445 120.1784 119.6019 119.3937 121.0044 120.4164 117.4334 122.1501 119.8822 118.1245 121.9932 120.5119 118.0494 121.4388 119.8219 122.1638 118.0143 119.9776 117.4933 122.5291 120.7902 121.239 117.9708 121.0052 121.0348 117.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 8 8 7 7 1 1 2 2 9 9 10 10 7 7 10 10 7 7 9 9 9 9 13 13 8 8 13 13 8 8 9 9 3 3 5 5 3 3 6 6 5 5 19 19 7 7 20 20 4 4 10 10 6 6 21 21 8 8 23 23 13 13 24 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 7 7 8 8 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 5 11 6 15 10 14 10 14 3 11 3 11 6 18 6 18 12 19 12 19 3 15 3 15 5 18 5 18 16 21 16 21 14 20 14 20 17 23 17 23 4 14 4 14 12 22 12 22 11 22 11 22 17 24 17 24 16 25 16 25 15 25 15 25 0.0001 179.9997 0.0009 -179.9984 -179.9758 0.0243 0.045 -179.9548 -0.0007 179.9997 179.9997 0.0001 0.0001 179.9991 179.9997 -0.0013 0.0006 -179.9981 -179.9991 0.0023 -0.0015 179.9979 179.9984 -0.0022 0.0009 -179.9981 -179.999 0.002 0.0015 -179.9974 -179.9986 0.0025 -179.9999 -0.0007 -0.0003 179.9989 -179.9994 0.0005 0.0012 -179.9989 179.9991 -0.0011 -0.0023 179.9975 -0.0002 179.9995 -179.9993 0.0004 -179.9992 0.001 0.0009 -179.9988 0.0002 -179.9994 179.9991 -0.0005 0.0006 -179.9993 -179.9993 0.0008 -0.0013 179.9985 179.9983 -0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6222 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.94D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00635 0.01570 0.01582 0.01608 0.01624 0.01655 0.01713 0.01823 0.01864 0.01867 0.01905 0.01985 0.02048 0.02057 0.02063 0.02074 0.02134 0.02158 0.02186 0.02283 0.02332 0.09654 0.13666 0.15949 0.16000 0.16000 0.16000 0.16000 0.16005 0.16043 0.20324 0.22009 0.22371 0.22565 0.23517 0.24245 0.24519 0.24828 0.24991 0.25000 0.25231 0.25455 0.30600 0.34022 0.34116 0.34380 0.34512 0.34545 0.34613 0.34684 0.34808 0.34852 0.36807 0.36959 0.37263 0.38070 0.38746 0.39443 0.41913 0.43586 0.44937 0.48806 0.50431 0.50826 0.51813 0.51848 0.52179 0.70907 0.95091 RFO step: Lambda=-8.68869558D-06. 1 2 0.00096267 0.00000098 0.00000077 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.44117 2.44242 2.58464 2.59558 2.80344 2.76638 2.67786 2.70687 2.76544 2.67276 2.71946 2.72392 2.71702 2.07274 2.62781 2.06808 2.62176 2.06668 2.71209 2.62890 2.07156 2.06457 2.63077 2.06728 2.71865 2.06923 2.06969 2.06215 2.16655 2.05304 2.06359 2.06062 2.08224 2.14032 2.05777 2.07861 2.14681 2.14413 2.06569 2.07337 2.14615 2.06399 2.07305 2.09556 2.09253 2.09510 2.07814 2.11613 2.08892 2.11414 2.04607 2.12298 2.07047 2.06855 2.14417 2.10245 2.07623 2.10451 2.07432 2.13421 2.07466 2.10263 2.04992 2.13063 2.10197 2.09786 2.08335 2.10766 2.09440 2.08113 0.00000 -3.14159 -0.00001 -3.14159 3.14147 -0.00010 0.00000 -3.14157 0.00000 -3.14159 -3.14156 0.00003 -0.00001 -3.14158 3.14156 -0.00002 -0.00005 3.14158 3.14157 0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14158 -3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 -3.14158 -0.00002 0.00001 3.14157 3.14159 0.00000 0.00001 -3.14158 -3.14153 0.00004 0.00002 3.14159 -0.00003 3.14155 -3.14159 -0.00001 3.14157 -0.00001 0.00000 -3.14157 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00023 -0.00007 -0.00031 -0.00023 0.00004 0.00017 0.00006 0.00004 0.00029 0.00002 0.00034 0.00003 -0.00010 0.00014 0.00037 0.00007 -0.00004 -0.00002 0.00090 0.00004 0.00020 -0.00003 0.00028 0.00003 0.00063 0.00010 0.00011 -0.00012 -0.00096 0.00053 0.00044 0.00001 0.00012 -0.00013 -0.00003 0.00012 -0.00009 0.00016 -0.00008 -0.00008 0.00013 -0.00020 0.00007 -0.00015 0.00008 0.00007 0.00033 -0.00022 -0.00011 -0.00001 -0.00006 0.00007 0.00036 0.00042 -0.00078 -0.00013 0.00003 0.00010 0.00042 -0.00018 -0.00024 -0.00009 -0.00001 0.00010 -0.00004 0.00002 0.00002 0.00006 -0.00001 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 -0.00023 0.00004 -0.00006 0.00099 0.00004 0.00009 0.00009 0.00010 0.00007 0.00012 0.00001 0.00003 0.00006 -0.00008 0.00002 0.00007 0.00000 0.00007 0.00002 0.00009 0.00002 0.00004 0.00002 0.00026 0.00005 0.00005 -0.00012 0.00008 0.00001 -0.00010 0.00004 0.00005 -0.00009 0.00000 0.00008 -0.00008 0.00007 -0.00004 -0.00003 0.00011 -0.00009 -0.00002 -0.00010 0.00005 0.00005 -0.00004 -0.00018 0.00023 -0.00002 -0.00010 0.00012 0.00001 -0.00003 0.00002 -0.00007 -0.00009 0.00016 0.00001 0.00005 -0.00007 0.00000 -0.00021 0.00021 0.00000 0.00012 -0.00012 0.00001 0.00013 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00019 0.00019 -0.00019 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00124 0.00077 -0.00068 -0.00024 -0.00249 0.00033 -0.00005 -0.00018 0.00051 -0.00005 0.00044 -0.00006 -0.00043 0.00026 0.00099 0.00014 -0.00018 -0.00005 0.00197 0.00012 0.00036 -0.00013 0.00047 0.00003 0.00084 0.00016 0.00017 -0.00040 -0.00404 0.00205 0.00199 -0.00001 0.00022 -0.00021 0.00000 0.00022 -0.00022 0.00045 -0.00006 -0.00038 0.00025 -0.00051 0.00026 -0.00029 0.00019 0.00009 0.00149 -0.00051 -0.00098 -0.00014 -0.00002 0.00016 0.00124 0.00165 -0.00289 -0.00034 0.00033 0.00001 0.00170 -0.00088 -0.00082 -0.00037 0.00043 -0.00005 -0.00007 -0.00033 0.00039 0.00030 -0.00044 0.00014 -0.00001 -0.00001 0.00001 -0.00001 0.00031 0.00029 -0.00024 -0.00027 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00095 0.00054 -0.00064 -0.00030 -0.00149 0.00037 0.00004 -0.00009 0.00062 0.00002 0.00056 -0.00005 -0.00040 0.00032 0.00092 0.00016 -0.00011 -0.00006 0.00205 0.00014 0.00044 -0.00011 0.00052 0.00005 0.00110 0.00022 0.00022 -0.00052 -0.00396 0.00206 0.00190 0.00003 0.00027 -0.00030 -0.00001 0.00030 -0.00030 0.00052 -0.00011 -0.00041 0.00037 -0.00060 0.00024 -0.00038 0.00024 0.00014 0.00145 -0.00069 -0.00076 -0.00016 -0.00012 0.00028 0.00125 0.00162 -0.00287 -0.00041 0.00024 0.00017 0.00171 -0.00083 -0.00089 -0.00037 0.00022 0.00016 -0.00007 -0.00020 0.00027 0.00031 -0.00031 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00050 0.00048 -0.00044 -0.00047 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00005 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.44211 2.44296 2.58400 2.59528 2.80195 2.76675 2.67790 2.70677 2.76606 2.67278 2.72003 2.72388 2.71662 2.07305 2.62873 2.06823 2.62164 2.06662 2.71414 2.62904 2.07200 2.06446 2.63129 2.06733 2.71975 2.06945 2.06991 2.06162 2.16259 2.05510 2.06549 2.06065 2.08252 2.14002 2.05776 2.07891 2.14651 2.14465 2.06558 2.07295 2.14651 2.06339 2.07329 2.09518 2.09277 2.09524 2.07959 2.11544 2.08816 2.11398 2.04595 2.12325 2.07171 2.07017 2.14130 2.10205 2.07646 2.10468 2.07603 2.13338 2.07377 2.10226 2.05014 2.13079 2.10190 2.09766 2.08362 2.10797 2.09409 2.08113 -0.00001 3.14159 0.00000 3.14159 -3.14121 0.00038 -0.00044 3.14115 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14158 0.00000 3.14159 3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000963 0.000193 0.005205 0.000963 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.877220e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 4 5 5 5 6 6 6 7 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 4 4 7 8 12 7 9 10 8 9 13 11 15 18 12 19 14 20 14 16 21 22 17 23 17 24 25 1.2918 1.2925 1.3677 1.3735 1.4835 1.4639 1.4171 1.4324 1.4634 1.4144 1.4391 1.4414 1.4378 1.0968 1.3906 1.0944 1.3874 1.0936 1.4352 1.3912 1.0962 1.0925 1.3921 1.094 1.4386 1.095 1.0952 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 1 1 2 7 7 9 8 8 9 3 3 5 3 3 6 5 5 6 5 5 12 7 7 14 4 4 10 6 6 16 11 11 12 8 8 17 13 13 17 15 15 16 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 2 12 12 9 10 10 9 13 13 5 11 11 6 15 15 6 18 18 12 19 19 14 20 20 10 14 14 16 21 21 12 22 22 17 23 23 17 24 24 16 25 25 118.1523 124.1341 117.6307 118.2352 118.0646 119.3038 122.6316 117.9014 119.0954 123.0032 122.8498 118.3551 118.7951 122.9651 118.2579 118.777 120.0668 119.8931 120.0401 119.0684 121.2453 119.6863 121.1314 117.231 121.6376 118.629 118.5193 122.8517 120.4616 118.959 120.5794 118.8496 122.2813 118.8691 120.4718 117.4519 122.0763 120.4341 120.1986 119.3674 120.76 120.0002 119.2398 -DE/DX = -0.0001|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 8 8 7 7 1 1 2 2 9 9 10 10 7 7 10 10 7 7 9 9 9 9 13 13 8 8 13 13 8 8 9 9 3 3 5 5 3 3 6 6 5 5 19 19 7 7 20 20 4 4 10 10 6 6 21 21 8 8 23 23 13 13 24 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 7 7 8 8 12 12 12 12 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 5 11 6 15 10 14 10 14 3 11 3 11 6 18 6 18 12 19 12 19 3 15 3 15 5 18 5 18 16 21 16 21 14 20 14 20 17 23 17 23 4 14 4 14 12 22 12 22 11 22 11 22 17 24 17 24 16 25 16 25 15 25 15 0.0002 180.0001 -0.0003 180.0004 -180.0069 -0.0055 -0.0002 180.0012 0.0002 -179.9998 -179.9984 0.0016 -0.0003 180.0004 -180.0018 -0.001 -0.003 179.9994 179.9985 0.0009 0.0002 -180.0005 180.0001 -0.0007 0.0001 -180.0006 180.0003 -0.0005 0.0004 -179.9996 180.0002 0.0002 180.0007 -0.0011 0.0006 -180.0012 -180.0001 -0.0002 0.0006 180.0005 180.0036 0.0022 0.0013 -180.0001 -0.0015 179.9975 180.0004 -0.0007 -180.0014 -0.0004 0.0001 -179.9989 -0.0001 -180.0001 180.0 -0.0001 -0.0003 -180.0004 179.9998 -0.0003 0.0 -179.9998 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163272 0.000000 6.282259 6.332246 0.000000 1.218901 1.221813 5.648897 0.000000 4.740605 4.159563 2.453124 3.787033 0.000000 7.166939 6.432323 2.456918 6.196023 2.426804 0.000000 4.958696 4.988018 1.360547 4.289273 1.441726 2.789261 0.000000 7.243545 6.936411 1.360838 6.450197 2.784393 1.443293 2.342826 0.000000 6.012339 5.085270 2.836491 4.960225 1.405414 1.398553 2.446172 2.440453 0.000000 3.550177 2.725457 3.738294 2.468136 1.434965 3.759549 2.477346 4.217225 2.492190 0.000000 4.094377 4.730761 2.416017 3.754488 2.494306 4.238414 1.449166 3.663195 3.768247 2.843687 0.000000 2.315526 2.311243 4.169922 1.479860 2.425445 4.851448 2.809844 4.992649 3.726003 1.371097 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6.950048 2.530386 0.000000 4.788839 5.711262 2.613423 4.654655 3.468534 4.843644 2.181053 3.971306 4.624474 3.936993 1.093784 3.435482 6.245096 2.151068 4.888662 6.798017 6.206905 5.591500 5.034052 0.000000 8.678831 7.485714 4.627222 7.569148 4.124271 2.179718 4.880093 3.460426 2.727019 5.128712 6.312657 6.428427 1.090057 6.953185 3.929140 2.142800 3.437792 2.522934 5.052467 6.998443 0.000000 2.388342 3.888425 4.565785 2.674915 3.938215 6.138882 3.450555 5.770465 5.343235 3.425523 2.153150 2.182224 7.573082 1.096083 6.981181 8.451304 8.186688 5.981166 4.329166 2.525012 8.049120 0.000000 8.880637 8.900855 2.612915 8.259624 4.838248 3.467485 3.970485 2.180182 4.617541 6.233961 4.889042 6.779943 3.931159 6.207965 1.092341 3.447820 2.154960 5.586753 7.005343 4.700700 5.021081 7.020872 0.000000 10.591922 9.690474 5.276127 9.583880 5.853760 3.436348 6.085112 3.916311 4.633377 7.119884 7.503039 8.278378 2.140737 8.459498 3.401902 1.090058 2.176708 4.831240 7.282339 7.887547 2.495762 9.518288 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0.16808 0.21965 1.17436 0.81389 0.76548 0.38597 0.80460 0.93967 0.84343 -0.05662 -0.24767 0.22697 1.17435 0.81401 0.75462 0.53351 0.92492 0.94282 0.76187 0.06155 0.17938 0.23910 1.17435 0.81401 0.75286 0.57506 0.96986 0.90704 0.75279 0.12529 0.07722 0.22361 1.17438 0.81399 0.75758 0.52784 0.91278 0.95841 0.74954 0.03377 0.15620 0.22103 1.17439 0.81410 0.75538 0.53503 0.95077 0.91879 0.75000 0.09339 0.01694 0.23544 1.17440 0.81410 0.75773 0.53858 0.95653 0.91564 0.74337 0.11301 -0.03824 0.23744 0.51575 0.22067 0.50573 0.20571 0.51038 0.21533 0.51762 0.23912 0.50571 0.20642 0.51210 0.21604 0.51743 0.24412 0.51678 0.24276 -5.6577 -0.9448 0.0005 5.7360 -107.1599 -90.8742 -99.5749 9.4246 0.0029 -0.0029 -7.9569 8.3288 -0.3719 9.4246 0.0029 -0.0029 -233.3613 -1.9858 -0.0060 -14.8823 23.4693 0.0184 18.8769 -0.3607 0.0048 -0.0203 -5745.1741 -840.7086 -103.7533 95.9962 0.1739 58.3884 -0.0801 0.1555 -0.0864 -1042.6052 -953.3818 -183.0880 -0.1017 0.0841 -17.2818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283203 0.000000 6.357389 6.409142 0.000000 1.291809 1.292472 5.675286 0.000000 4.809214 4.194647 2.487145 3.787955 0.000000 7.261381 6.481609 2.493100 6.222917 2.452912 0.000000 5.030394 5.058988 1.367732 4.308607 1.463906 2.815207 0.000000 7.325704 6.998771 1.373522 6.474325 2.809925 1.463409 2.351589 0.000000 6.094972 5.114475 2.874289 4.971841 1.417063 1.414362 2.470427 2.465585 0.000000 3.626280 2.762464 3.768439 2.472123 1.432411 3.782263 2.499491 4.240106 2.499793 0.000000 4.157070 4.813065 2.412696 3.775748 2.500714 4.256583 1.441437 3.666067 3.781328 2.859330 0.000000 2.376374 2.384433 4.192172 1.483516 2.433318 4.885036 2.825186 5.016735 3.748554 1.390579 2.430231 0.000000 8.579440 7.585276 3.778729 7.477807 3.791856 1.439077 4.251584 2.502123 2.507717 5.006491 5.692913 6.212857 0.000000 2.770305 3.672623 3.688413 2.508717 2.865431 5.106251 2.463811 4.814786 4.281490 2.481667 1.387375 1.435177 6.530188 0.000000 8.686905 8.435541 2.413236 7.884488 4.247673 2.496916 3.660617 1.437783 3.773427 5.677774 4.825504 6.415278 2.855336 6.083811 0.000000 9.715064 8.880495 4.229844 8.677038 4.908842 2.456847 5.049039 2.857053 3.766314 6.225198 6.452443 7.338874 1.391153 7.464393 2.460978 0.000000 9.761126 9.256993 3.689617 8.854622 5.091236 2.849452 4.807786 2.456698 4.262884 6.506935 6.083673 7.424071 2.456135 7.269818 1.392143 1.438649 0.000000 6.341349 4.978292 3.971128 5.116637 2.181835 2.180987 3.473480 3.470363 1.096844 2.748011 4.676669 4.127468 2.759322 4.946074 4.671567 4.141703 4.928945 0.000000 3.948710 2.409762 4.683531 2.666631 2.208100 4.181668 3.503378 4.934102 2.776189 1.094378 3.953113 2.153773 5.196693 3.464125 6.355693 6.519095 7.015538 2.571827 0.000000 4.840733 5.796367 2.601740 4.676068 3.477506 4.861745 2.171738 3.971415 4.639067 3.952557 1.093638 3.439367 6.259847 2.170857 4.883135 6.828105 6.234425 5.611473 5.046553 0.000000 8.786333 7.524293 4.674303 7.604440 4.158302 2.190956 4.918498 3.492619 2.749617 5.160191 6.342616 6.475403 1.096220 7.008416 3.951556 2.165329 3.455443 2.546038 5.116742 7.027967 0.000000 2.413140 3.978012 4.586706 2.693385 3.956830 6.179300 3.468716 5.797933 5.373382 3.449273 2.176570 2.183437 7.608859 1.092524 6.999922 8.508409 8.238808 6.015391 4.333140 2.544539 8.100614 0.000000 8.946739 8.960956 2.603382 8.275499 4.854926 3.475988 3.967171 2.171213 4.633692 6.248198 4.884290 6.791984 3.949064 6.233448 1.093958 3.466624 2.179981 5.608146 7.040813 4.694692 5.045257 7.038632 0.000000 10.702548 9.743622 5.324265 9.625307 5.895321 3.452398 6.125813 3.951828 4.662966 7.157102 7.537768 8.328109 2.160264 8.521946 3.442145 1.094990 2.194036 4.859333 7.349549 7.923036 2.499615 9.575498 4.362565 0.000000 10.776598 10.338149 4.570493 9.904633 6.160301 3.944513 5.778135 3.450933 5.358101 7.582820 6.983187 8.459942 3.437740 8.224264 2.159242 2.192842 1.095233 6.006904 8.109075 7.018218 4.347847 9.155954 2.520798 2.510625 0.000000 1.5899737 0.2300839 0.2009977 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= 179 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6206 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.762598138728 -758.864180376528 -0.101582237800 -759.010959939999 -0.146779563470 -757.333650419639 1.677309520360 -758.929076434901 -1.595426015261 -759.062241254846 -0.133164819945 -759.059596277236 0.002644977610 -759.067251454421 -0.007655177185 -759.080473150638 -0.013221696216 -759.080584762670 -0.000111612032 -759.080606780464 -0.000022017794 -759.080612344114 -0.000005563650 -759.080707313975 -0.000094969860 -759.080707143834 0.000000170141 -759.080707450209 -0.000000306375 -759.080707484376 -0.000000034167 -759.080707577421 -0.000000093046 -759.080707584433 -0.000000007012 -759.080707584882 -0.000000000448 -759.080707584923 -0.000000000042 -759.080707584923 0.000000000000 -759.080707585 21 7.564054394935e+02 -3.887230105547e+03 1.312739946685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.22590867e+00 -3.71727259e-01 2.13612713e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.069061806 0.069283461 0.000064443 0.013056868 -0.094589919 -0.000057244 -0.000009679 0.012503057 0.000000807 -0.068284099 0.017592486 -0.000026827 0.011916825 -0.004009887 -0.000000778 -0.012897327 -0.007015231 0.000000032 0.001137668 0.011523287 0.000003059 -0.007094255 0.008642693 0.000000984 0.003674498 -0.007351806 -0.000002096 -0.010208552 -0.014585833 -0.000003795 -0.025524677 0.004549385 -0.000000089 -0.003932014 0.017623175 0.000017201 0.022474101 -0.007953331 -0.000001644 0.027149190 -0.006285876 0.000002135 0.024531007 0.013305984 0.000001495 -0.020992640 0.008790485 0.000002300 -0.020380136 -0.014543075 -0.000001445 0.000437616 -0.003069359 0.000000524 0.001936051 0.001754984 0.000001024 -0.000724839 -0.000473863 -0.000000305 -0.000412022 -0.004615448 -0.000001459 -0.001416040 -0.001122664 0.000001365 0.000811744 0.001094608 0.000000063 -0.002067542 -0.003329325 -0.000000624 -0.002243550 0.002282009 0.000000876 0.094589919 0.019721214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.096582582324 -759.096648429825 -0.000065847501 -759.096604680974 0.000043748851 -759.096655831176 -0.000051150202 -759.096674229450 -0.000018398274 -759.096674576546 -0.000000347096 -759.096674632923 -0.000000056376 -759.096674666864 -0.000000033941 -759.096674667831 -0.000000000967 -759.096674667962 -0.000000000131 -759.096674667968 -0.000000000006 -759.096674667999 -0.000000000031 -759.096674668 12 7.555589373685e+02 -3.864858194781e+03 1.302147504073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803068 -18.801877 -14.213144 -14.018775 -9.983150 -9.971175 -9.968167 -9.955200 -9.950505 -9.950361 -9.949951 -9.940939 -9.935746 -9.935310 -9.934769 -9.934224 -9.927555 -1.111299 -0.956265 -0.891456 -0.819111 -0.796380 -0.762932 -0.733967 -0.711399 -0.692367 -0.654831 -0.617349 -0.583958 -0.572396 -0.560837 -0.514852 -0.509053 -0.487175 -0.472546 -0.470935 -0.453867 -0.441425 -0.430223 -0.419259 -0.410069 -0.401823 -0.400878 -0.394516 -0.384583 -0.354455 -0.349675 -0.337697 -0.330300 -0.317760 -0.303353 -0.271471 -0.261967 -0.259242 -0.254730 -0.241349 -0.226182 -0.217670 -0.146575 -0.119875 -0.070089 -0.057937 -0.036961 -0.005302 0.052315 0.069920 0.081559 0.083579 0.106347 0.109941 0.113324 0.118464 0.124321 0.132659 0.144856 0.156367 0.164922 0.172276 0.184565 0.191779 0.197514 0.208880 0.217396 0.227816 0.230688 0.254970 0.256703 0.265764 0.270835 0.278574 0.281097 0.287505 0.296931 0.299452 0.313587 0.316010 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13276 0.85882 0.99175 0.93019 1.11333 1.13509 1.03642 0.31121 0.32335 0.37103 1.13276 0.85883 0.99109 0.92896 1.36281 0.87960 1.04426 0.44881 0.18896 0.37315 1.15978 0.83021 0.88676 0.78620 0.92771 1.15323 0.83315 -0.11267 0.26678 0.28281 1.15966 0.83046 0.89411 0.64924 0.99845 0.94788 0.96151 0.16370 0.06149 0.31366 1.17432 0.81385 0.75518 0.41101 0.92524 0.91407 0.77999 -0.19006 -0.27631 0.21921 1.17435 0.81386 0.75789 0.40975 0.93046 0.91127 0.77069 -0.13997 -0.25906 0.21204 1.17439 0.81381 0.76712 0.41310 0.89483 0.91206 0.76870 0.04795 0.11707 0.21337 1.17440 0.81381 0.76774 0.41152 0.91183 0.89503 0.76614 -0.00863 0.13170 0.21550 1.17438 0.81386 0.75406 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AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000298500 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29360.inp" -scrdir="/scratch/" chk=000298500-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 000298500 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 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 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| 0.001452 0.000328 0.004307 0.001309 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.807323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.0551026258 186 440 186 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.283202 0.000000 6.357388 6.409142 0.000000 1.291809 1.292472 5.675285 0.000000 4.809214 4.194647 2.487144 3.787955 0.000000 7.261381 6.481609 2.493099 6.222916 2.452911 0.000000 5.030393 5.058988 1.367732 4.308607 1.463906 2.815206 0.000000 7.325704 6.998770 1.373522 6.474324 2.809925 1.463408 2.351589 0.000000 6.094972 5.114475 2.874288 4.971840 1.417063 1.414363 2.470426 2.465584 0.000000 3.626280 2.762464 3.768438 2.472123 1.432411 3.782262 2.499490 4.240105 2.499793 0.000000 4.157070 4.813065 2.412695 3.775747 2.500714 4.256582 1.441437 3.666067 3.781327 2.859330 0.000000 2.376374 2.384433 4.192171 1.483516 2.433318 4.885036 2.825185 5.016735 3.748554 1.390579 2.430231 0.000000 8.579440 7.585276 3.778729 7.477806 3.791856 1.439078 4.251584 2.502123 2.507717 5.006490 5.692913 6.212857 0.000000 2.770304 3.672623 3.688413 2.508716 2.865432 5.106251 2.463812 4.814786 4.281491 2.481668 1.387375 1.435177 6.530189 0.000000 8.686905 8.435542 2.413237 7.884488 4.247674 2.496916 3.660618 1.437784 3.773427 5.677774 4.825505 6.415279 2.855337 6.083812 0.000000 9.715064 8.880495 4.229845 8.677037 4.908842 2.456848 5.049039 2.857053 3.766314 6.225198 6.452443 7.338874 1.391153 7.464394 2.460979 0.000000 9.761126 9.256993 3.689618 8.854622 5.091237 2.849452 4.807786 2.456698 4.262885 6.506935 6.083673 7.424071 2.456136 7.269819 1.392143 1.438649 0.000000 6.341349 4.978293 3.971128 5.116637 2.181835 2.180987 3.473480 3.470362 1.096844 2.748011 4.676669 4.127468 2.759322 4.946075 4.671567 4.141703 4.928945 0.000000 3.948710 2.409762 4.683531 2.666631 2.208100 4.181668 3.503377 4.934102 2.776189 1.094379 3.953113 2.153773 5.196693 3.464125 6.355694 6.519094 7.015538 2.571827 0.000000 4.840733 5.796367 2.601740 4.676068 3.477507 4.861744 2.171739 3.971415 4.639067 3.952557 1.093638 3.439367 6.259847 2.170857 4.883136 6.828105 6.234425 5.611473 5.046553 0.000000 8.786333 7.524293 4.674303 7.604440 4.158302 2.190956 4.918498 3.492619 2.749618 5.160191 6.342616 6.475403 1.096220 7.008417 3.951556 2.165328 3.455443 2.546038 5.116742 7.027967 0.000000 2.413140 3.978012 4.586706 2.693384 3.956829 6.179299 3.468715 5.797932 5.373381 3.449273 2.176570 2.183437 7.608858 1.092523 6.999922 8.508409 8.238808 6.015391 4.333140 2.544538 8.100614 0.000000 8.946739 8.960956 2.603382 8.275498 4.854926 3.475987 3.967171 2.171213 4.633691 6.248197 4.884289 6.791983 3.949064 6.233448 1.093957 3.466624 2.179981 5.608146 7.040812 4.694692 5.045256 7.038631 0.000000 10.702547 9.743622 5.324265 9.625307 5.895321 3.452398 6.125812 3.951827 4.662966 7.157102 7.537768 8.328109 2.160264 8.521946 3.442145 1.094989 2.194036 4.859333 7.349548 7.923036 2.499614 9.575498 4.362564 0.000000 10.776597 10.338149 4.570493 9.904632 6.160301 3.944513 5.778135 3.450933 5.358101 7.582820 6.983187 8.459941 3.437740 8.224264 2.159242 2.192842 1.095233 6.006904 8.109075 7.018218 4.347846 9.155954 2.520798 2.510625 0.000000 C13H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:16,17,13,15,14,11,9,10,6,5,12,8,7,3,4,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,16.1,17.1/rA:25O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s2;;;s3s5;s3s6;s5s6;s5;s7;s4s10;s6;s11s12;s8;s13;s15s16;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5899739 0.2300839 0.2009977 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= 7021 NPrTT= 36966 LenC2= 6206 LenP2D= 21232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.20D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 180 180 180 180 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -758.766240960501 -758.835587927620 -0.069346967119 -757.141742858963 1.693845068657 -758.942513183928 -1.800770324965 -759.055746835177 -0.113233651248 -759.050130882507 0.005615952670 -759.057956509382 -0.007825626875 -759.094745698738 -0.036789189357 -759.096133574157 -0.001387875418 -759.096539293253 -0.000405719097 -759.096574137544 -0.000034844291 -759.096576368846 -0.000002231302 -759.096673765172 -0.000097396326 -759.096670519862 0.000003245309 -759.096674506736 -0.000003986874 -759.096674700625 -0.000000193889 -759.096674808211 -0.000000107586 -759.096674832965 -0.000000024754 -759.096674834583 -0.000000001618 -759.096674834781 -0.000000000198 -759.096674834842 -0.000000000062 -759.096674834832 0.000000000010 -759.096674835 22 7.555589381573e+02 -3.864858233638e+03 1.302147518020e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509244. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.52D-15 1.28D-09 XBig12= 1.56D+03 2.29D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 5.02D+02 4.90D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 1.94D+00 1.45D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 2.12D-03 5.38D-03. 69 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 4.47D-07 5.82D-05. 20 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 5.15D-11 9.36D-07. 2 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 9.73D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 391 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.048 12.327 164.944 -0.016 0.017 59.211 789.857 53.455 456.238 -0.036 0.055 89.000 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1355.400S 2018-04-19T01:53:56.000+02:00 -18.80307 -18.80188 -14.21314 -14.01878 -9.98315 -9.97118 -9.96817 -9.95520 -9.95051 -9.95036 -9.94995 -9.94094 -9.93575 -9.93531 -9.93477 -9.93422 -9.92756 -1.11130 -0.95626 -0.89146 -0.81911 -0.79638 -0.76293 -0.73397 -0.71140 -0.69237 -0.65483 -0.61735 -0.58396 -0.57240 -0.56084 -0.51485 -0.50905 -0.48718 -0.47255 -0.47094 -0.45387 -0.44143 -0.43022 -0.41926 -0.41007 -0.40182 -0.40088 -0.39452 -0.38458 -0.35445 -0.34967 -0.33770 -0.33030 -0.31776 -0.30335 -0.27147 -0.26197 -0.25924 -0.25473 -0.24135 -0.22618 -0.21767 -0.14658 -0.11987 -0.07009 -0.05794 -0.03696 -0.00530 0.05231 0.06992 0.08156 0.08358 0.10635 0.10994 0.11332 0.11846 0.12432 0.13266 0.14486 0.15637 0.16492 0.17228 0.18456 0.19178 0.19751 0.20888 0.21740 0.22782 0.23069 0.25497 0.25670 0.26576 0.27083 0.27857 0.28110 0.28751 0.29693 0.29945 0.31359 0.31601 0.33054 0.33581 0.34386 0.34614 0.34777 0.35227 0.35284 0.36385 0.36818 0.37073 0.38190 0.39495 0.39966 0.40658 0.41619 0.43191 0.43517 0.44347 0.44742 0.45901 0.45945 0.46920 0.48961 0.52906 0.53552 0.53613 0.54460 0.54841 0.57313 0.57802 0.58643 0.59893 0.61949 0.63059 0.65409 0.66046 0.67226 0.68033 0.68187 0.70118 0.72975 0.73304 0.76859 0.77265 0.78894 0.82822 0.87729 0.89702 0.91030 0.92182 0.93100 0.95115 0.96774 0.96964 0.99250 1.02221 1.02268 1.06167 1.09242 1.09783 1.12322 1.16948 1.18727 1.21093 1.27389 1.30388 1.33873 1.36626 1.42156 1.44977 1.51342 1.55144 1.74895 22.22650 22.39089 22.48146 22.53607 22.54480 22.54728 22.61230 22.64511 22.65887 22.68869 22.72751 22.74423 22.75815 31.34169 31.55658 41.44692 41.55498 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C H H H H H H H H -0.203962 -0.209227 -0.013965 0.019828 0.473503 0.418729 -0.122411 -0.079032 -0.436772 -0.534601 -0.271991 0.382311 -0.386834 -0.376291 -0.307276 -0.243722 -0.217117 0.261711 0.293237 0.274167 0.241953 0.291065 0.270870 0.236969 0.238861 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C C C C C C C -0.203962 -0.209227 -0.013965 0.019828 0.473503 0.418729 -0.122411 -0.079032 -0.175062 -0.241365 0.002176 0.382311 -0.144881 -0.085226 -0.036406 -0.006754 0.021744 0.00000 -2.46752850e+00 -3.39063899e-01 1.57945628e-04 3.52048356e+02 1.23271659e+01 1.64944441e+02 -1.63619089e-02 1.68681409e-02 5.92106054e+01 -14.7797 -9.1860 -0.0010 0.0001 0.0007 3.7087 53.4577 60.0878 111.4062 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.4381 60.0218 111.3996 142.8470 159.8790 257.3934 259.5274 294.9826 301.8804 393.3645 411.1623 457.2181 473.1339 481.8704 511.0395 516.9940 543.1125 584.5330 609.9024 622.4230 678.4496 700.9673 729.5727 757.8779 766.4687 766.9789 802.3779 824.8182 859.9381 875.3557 892.5000 906.3794 940.6381 957.3088 977.5767 1000.8157 1002.9302 1010.4935 1069.7252 1114.7352 1134.7362 1166.9526 1189.7487 1211.5490 1229.8854 1244.4341 1270.2190 1287.8827 1332.7344 1351.5290 1376.1729 1401.3995 1421.2747 1441.4736 1456.9528 1479.5063 1529.8784 1557.2404 1579.1013 1613.9055 1635.6699 3128.2886 3129.7709 3143.0332 3161.6991 3163.5113 3167.3045 3175.3756 3191.7247 10.3042 7.1282 4.3861 8.1881 6.0112 4.8157 6.4369 9.6999 4.7745 3.7574 5.5466 7.4023 2.9725 2.9536 4.0759 7.2574 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