Gaussian 09 GINC-KIMIK2027 CBGUSER 000237396 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.12379999999996 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3026.inp" -scrdir="/scratch/" chk=000237396.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 000237396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 3 4 5 5 5 6 8 8 9 9 10 10 10 11 11 11 12 12 13 7 4 6 14 4 7 8 9 6 7 10 11 12 15 13 16 17 18 19 20 21 22 13 23 24 1.2202 1.4081 1.4118 1.0158 1.4096 1.4829 1.41 1.4183 1.3642 1.4778 1.4915 1.4938 1.3878 1.0958 1.3868 1.0854 1.1063 1.0973 1.0973 1.1031 1.0968 1.1031 1.4088 1.0874 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 4 4 7 2 2 3 6 6 7 2 2 5 1 1 3 3 3 12 4 4 13 5 5 5 17 17 18 6 6 6 20 20 21 8 8 13 9 9 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 14 14 7 8 8 3 9 9 7 10 10 5 11 11 3 5 5 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 121.294 119.2719 119.4341 121.0702 118.8508 120.079 119.4944 119.7768 120.7289 121.6245 121.8978 116.4777 121.088 115.2377 123.6743 121.5808 122.9903 115.4289 120.6262 118.0998 121.274 118.9007 120.5672 120.5321 110.6271 111.8863 111.8865 106.8946 106.8956 108.3952 110.6135 114.5399 110.6144 107.0719 106.5384 107.0696 119.9198 120.3944 119.6858 120.9735 119.7589 119.2675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 14 14 4 4 14 14 7 7 8 8 4 4 8 8 4 4 7 7 2 2 3 3 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 2 5 5 5 3 3 15 15 4 4 16 16 8 8 23 23 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 9 3 9 5 11 5 11 2 9 2 9 1 5 1 5 12 15 12 15 13 16 13 16 2 11 2 11 1 3 1 3 17 18 19 17 18 19 20 21 22 20 21 22 13 23 13 23 12 24 12 24 9 24 9 24 0.0006 -179.9995 179.9993 -0.0007 -0.0007 180.0 -179.9994 0.0012 0.0 -179.9999 179.9999 -0.0001 179.9994 -0.0005 -0.0005 179.9996 0.0001 -179.9997 180.0 0.0001 -179.9999 -0.0001 0.0 179.9999 0.0001 179.9994 179.9997 -0.001 -179.9995 0.0005 0.0009 -179.9992 -179.9957 60.936 -60.9261 0.0039 -119.0644 119.0735 121.106 0.0061 -121.0915 -58.8933 -179.9932 58.9092 -0.0001 179.9999 179.9997 -0.0003 0.0 179.9999 -179.9999 0.0001 0.0001 -179.9999 -179.9999 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4785 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.48D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00848 0.00878 0.01027 0.01231 0.01424 0.01542 0.01561 0.01637 0.01715 0.01844 0.02010 0.02032 0.02084 0.02096 0.02113 0.02132 0.02177 0.07120 0.07122 0.07343 0.07528 0.15389 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16045 0.16168 0.21267 0.22015 0.22678 0.23740 0.24622 0.25000 0.25000 0.25011 0.25133 0.31090 0.33013 0.33122 0.33338 0.33381 0.33548 0.33928 0.33987 0.34014 0.34053 0.34173 0.34691 0.35135 0.35357 0.39185 0.40536 0.42386 0.42932 0.43971 0.44068 0.45008 0.46431 0.48246 0.50467 0.72572 RFO step: Lambda=-1.31398709D-06. 1 2 0.00051610 0.00000064 0.00000054 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.42492 2.64389 2.63307 1.92991 2.69615 2.81481 2.68428 2.68880 2.63042 2.78494 2.85986 2.86106 2.65294 2.06950 2.65312 2.07397 2.08345 2.09286 2.09281 2.08790 2.08836 2.08794 2.69083 2.06916 2.07050 2.14615 2.06716 2.06988 2.10984 2.07132 2.10203 2.06856 2.10942 2.10520 2.10428 2.11984 2.05907 2.11165 2.02714 2.14440 2.11988 2.13741 2.02589 2.11079 2.04217 2.13022 2.08587 2.09521 2.10211 1.88873 1.95891 1.95906 1.89127 1.89125 1.87259 1.93426 1.95722 1.93413 1.88454 1.86579 1.88450 2.09028 2.10112 2.09178 2.10290 2.08692 2.09336 0.00000 -3.14155 3.14137 -0.00019 -0.00006 3.14132 -3.14142 -0.00004 -0.00004 3.14151 3.14150 -0.00014 3.14104 0.00012 -0.00050 -3.14141 0.00011 -3.14142 -3.14154 0.00012 -3.14152 0.00017 0.00012 -3.14139 0.00014 -3.14121 -3.14139 0.00044 -3.14108 -0.00017 0.00045 3.14136 -3.14060 1.05645 -1.05439 0.00106 -2.08508 2.08726 2.10777 0.00035 -2.10693 -1.03405 -3.14147 1.03444 -0.00007 -3.14154 3.14146 -0.00001 -0.00007 3.14142 3.14143 -0.00027 0.00004 -3.14144 3.14152 0.00003 0.00031 0.00029 0.00015 -0.00008 -0.00003 -0.00017 -0.00010 -0.00011 -0.00016 -0.00015 -0.00021 -0.00021 -0.00009 0.00000 -0.00003 -0.00011 -0.00001 -0.00009 -0.00009 0.00002 -0.00011 0.00003 -0.00016 -0.00004 -0.00001 -0.00011 0.00003 0.00008 -0.00009 -0.00005 0.00015 0.00002 -0.00012 0.00011 -0.00001 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00014 -0.00005 0.00019 -0.00003 0.00001 0.00001 -0.00012 0.00012 0.00001 0.00008 -0.00001 -0.00002 -0.00007 -0.00006 0.00007 -0.00002 0.00015 -0.00002 -0.00006 0.00000 -0.00006 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00075 0.00009 -0.00015 0.00002 0.00010 -0.00051 -0.00010 -0.00016 0.00016 -0.00074 -0.00004 0.00004 -0.00009 -0.00002 -0.00008 -0.00007 -0.00005 -0.00011 -0.00011 -0.00010 -0.00006 -0.00010 -0.00019 -0.00006 -0.00005 0.00005 -0.00012 0.00007 -0.00021 -0.00002 0.00023 -0.00013 0.00015 -0.00002 -0.00026 0.00003 0.00023 -0.00001 0.00021 -0.00020 -0.00040 -0.00016 0.00056 -0.00004 -0.00012 0.00016 0.00000 0.00009 -0.00009 -0.00002 -0.00018 -0.00018 0.00018 0.00019 0.00004 -0.00021 0.00015 -0.00021 0.00005 0.00018 0.00005 0.00006 -0.00004 -0.00002 0.00001 -0.00007 0.00006 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00006 -0.00004 0.00007 -0.00002 0.00005 -0.00005 0.00016 0.00004 -0.00007 0.00015 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00064 0.00043 -0.00019 -0.00006 -0.00018 -0.00014 -0.00013 -0.00038 0.00000 -0.00058 -0.00067 -0.00011 0.00002 0.00004 -0.00025 0.00001 -0.00016 -0.00016 0.00016 -0.00027 0.00016 -0.00023 -0.00006 0.00001 -0.00034 0.00010 0.00024 -0.00027 -0.00018 0.00045 0.00023 -0.00070 0.00048 0.00004 -0.00014 0.00010 0.00004 -0.00036 0.00032 -0.00024 -0.00006 0.00031 -0.00011 0.00014 -0.00003 -0.00052 0.00056 -0.00004 0.00029 0.00012 0.00013 -0.00071 -0.00062 0.00072 0.00000 0.00086 0.00001 -0.00034 -0.00027 -0.00033 0.00014 -0.00014 0.00000 0.00019 0.00003 -0.00022 0.00037 0.00051 -0.00006 0.00008 -0.00035 -0.00044 0.00008 -0.00001 0.00045 0.00031 0.00025 0.00012 0.00209 -0.00122 0.00230 -0.00102 -0.00009 0.00004 -0.00028 -0.00016 -0.00021 -0.00015 -0.00007 -0.00001 -0.00051 -0.00042 -0.00032 -0.00023 -0.00211 0.00125 -0.00229 0.00107 0.00017 0.00079 -0.00033 0.00035 0.00098 -0.00014 0.00021 0.00006 -0.00011 0.00013 -0.00003 -0.00020 0.00001 0.00006 -0.00012 -0.00007 0.00000 0.00003 -0.00007 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00071 0.00073 0.00028 -0.00017 0.00004 -0.00069 -0.00024 -0.00029 -0.00022 -0.00074 -0.00062 -0.00063 -0.00020 0.00000 -0.00004 -0.00032 -0.00004 -0.00027 -0.00027 0.00006 -0.00033 0.00006 -0.00042 -0.00012 -0.00005 -0.00030 -0.00002 0.00032 -0.00048 -0.00020 0.00068 0.00009 -0.00055 0.00046 -0.00022 -0.00011 0.00033 0.00004 -0.00015 0.00012 -0.00064 -0.00022 0.00087 -0.00015 0.00002 0.00013 -0.00052 0.00064 -0.00013 0.00027 -0.00006 -0.00005 -0.00053 -0.00043 0.00076 -0.00020 0.00101 -0.00020 -0.00029 -0.00009 -0.00028 0.00020 -0.00018 -0.00002 0.00020 -0.00004 -0.00016 0.00037 0.00050 -0.00005 0.00008 -0.00035 -0.00043 0.00007 -0.00001 0.00044 0.00030 0.00025 0.00011 0.00204 -0.00119 0.00223 -0.00100 -0.00008 0.00004 -0.00027 -0.00015 -0.00021 -0.00015 -0.00007 -0.00001 -0.00049 -0.00041 -0.00032 -0.00023 -0.00205 0.00121 -0.00222 0.00104 0.00022 0.00074 -0.00017 0.00039 0.00091 0.00000 0.00024 0.00006 -0.00013 0.00015 -0.00002 -0.00022 0.00001 0.00006 -0.00012 -0.00007 0.00000 0.00004 -0.00007 -0.00003 0.00003 -0.00001 -0.00001 -0.00005 2.42562 2.64462 2.63335 1.92974 2.69619 2.81413 2.68404 2.68851 2.63020 2.78420 2.85924 2.86043 2.65274 2.06950 2.65308 2.07366 2.08341 2.09259 2.09254 2.08796 2.08804 2.08800 2.69041 2.06904 2.07045 2.14586 2.06714 2.07019 2.10935 2.07112 2.10271 2.06865 2.10887 2.10566 2.10406 2.11973 2.05940 2.11169 2.02698 2.14452 2.11924 2.13719 2.02676 2.11065 2.04219 2.13035 2.08535 2.09585 2.10199 1.88900 1.95885 1.95901 1.89073 1.89082 1.87335 1.93405 1.95823 1.93393 1.88425 1.86570 1.88422 2.09048 2.10094 2.09176 2.10311 2.08688 2.09320 0.00037 -3.14104 3.14131 -0.00010 -0.00041 3.14089 -3.14135 -0.00005 0.00039 -3.14137 -3.14144 -0.00002 -3.14011 -0.00107 0.00173 3.14077 0.00003 -3.14138 3.14138 -0.00003 3.14146 0.00002 0.00005 -3.14139 -0.00035 3.14157 3.14148 0.00021 3.14005 0.00104 -0.00177 -3.14078 -3.14037 1.05719 -1.05456 0.00145 -2.08417 2.08726 2.10801 0.00041 -2.10706 -1.03389 -3.14149 1.03422 -0.00005 -3.14148 3.14134 -0.00009 -0.00007 3.14145 3.14137 -0.00029 0.00007 -3.14145 3.14151 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000076 0.002641 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.370819e-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 1 2 2 2 3 3 3 4 5 5 5 6 8 8 9 9 10 10 10 11 11 11 12 12 13 7 4 6 14 4 7 8 9 6 7 10 11 12 15 13 16 17 18 19 20 21 22 13 23 24 1.2832 1.3991 1.3934 1.0213 1.4267 1.4895 1.4205 1.4229 1.392 1.4737 1.5134 1.514 1.4039 1.0951 1.404 1.0975 1.1025 1.1075 1.1075 1.1049 1.1051 1.1049 1.4239 1.095 1.0957 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 6 4 4 7 2 2 3 6 6 7 2 2 5 1 1 3 3 3 12 4 4 13 5 5 5 17 17 18 6 6 6 20 20 21 8 8 13 9 9 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 6 14 14 7 8 8 3 9 9 7 10 10 5 11 11 3 5 5 12 15 15 13 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 23 12 24 24 122.9655 118.4393 118.5952 120.8847 118.6779 120.4375 118.5197 120.8611 120.6191 120.5662 121.4579 117.9759 120.9887 116.1463 122.865 121.4602 122.4646 116.0752 120.9396 117.0077 122.0526 119.5114 120.0465 120.4421 108.216 112.2373 112.246 108.3616 108.3605 107.2917 110.8248 112.1405 110.8174 107.976 106.902 107.9739 119.7645 120.3856 119.85 120.4875 119.5716 119.9409 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 14 14 4 4 14 14 7 7 8 8 4 4 8 8 4 4 7 7 2 2 3 3 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 2 5 5 5 3 3 15 15 4 4 16 16 8 8 23 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 4 4 4 4 6 6 6 6 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 9 3 9 5 11 5 11 2 9 2 9 1 5 1 5 12 15 12 15 13 16 13 16 2 11 2 11 1 3 1 3 17 18 19 17 18 19 20 21 22 20 21 22 13 23 13 23 12 24 12 24 9 24 9 0.0002 -179.9975 179.987 -0.0107 -0.0032 179.9842 -179.9899 -0.0026 -0.0024 -180.0047 -180.0056 -0.0079 -180.0316 0.007 -0.0284 180.0102 0.0064 -179.9899 180.0033 0.0069 180.0044 0.0095 0.0067 -179.9882 0.0082 180.0217 180.0118 0.0253 180.0292 -0.0098 0.0257 -180.0133 -179.9429 60.5303 -60.4121 0.0607 -119.4662 119.5914 120.7663 0.0201 -120.7182 -59.2466 -179.9928 59.2689 -0.0037 -179.9969 179.9924 -0.0008 -0.0039 179.9899 179.9909 -0.0153 0.0024 -179.9913 179.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.12379999999996 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.088691 0.000000 2.362824 2.433979 0.000000 3.628701 1.408084 1.409638 0.000000 2.374128 2.417271 2.502990 2.847803 0.000000 3.597258 1.411754 2.835484 2.457817 1.364249 0.000000 1.220169 2.868541 1.482894 2.518662 1.477833 2.481831 0.000000 2.834337 3.714966 1.409990 2.427609 3.808232 4.245313 2.506572 0.000000 4.819089 2.444977 2.458023 1.418311 4.265403 3.746903 3.821621 2.814769 0.000000 2.824448 3.798565 3.857181 4.338978 1.491515 2.497236 2.524698 5.028899 5.756818 0.000000 4.892569 2.454171 4.324575 3.775469 2.520452 1.493829 3.881162 5.733102 4.894609 2.980748 0.000000 4.220760 4.205546 2.430584 2.797467 4.933012 5.081904 3.783951 1.387793 2.432868 6.265898 6.507925 0.000000 5.035125 3.702300 2.808813 2.415747 5.108827 4.873484 4.291685 2.420996 1.386758 6.564390 6.147763 1.408836 0.000000 5.104470 1.015817 3.349439 2.100795 3.324916 2.105805 3.884307 4.524153 2.631839 4.600785 2.590242 4.786670 4.008825 0.000000 2.510388 4.585874 2.155062 3.411535 4.146972 4.868954 2.688040 1.095790 3.910420 5.129539 6.357743 2.169249 3.424560 5.470226 0.000000 5.773162 2.685014 3.441749 2.180684 4.885971 4.093744 4.697026 3.900147 1.085382 6.358616 4.978334 3.418240 2.151850 2.439859 4.995799 0.000000 2.340699 4.564499 4.031187 4.824561 2.147321 3.403349 2.556342 4.973058 6.223526 1.106264 4.070172 6.309499 6.835202 5.457904 4.833952 6.956554 0.000000 3.575159 4.179909 4.509499 4.863541 2.156088 2.846793 3.262788 5.704194 6.253887 1.097258 2.983629 6.901646 7.128435 4.874447 5.833774 6.775916 1.770119 0.000000 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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 -18.71410 -14.05378 -9.96174 -9.95955 -9.95634 -9.91398 -9.91345 -9.91216 -9.90645 -9.90187 -9.90146 -9.89856 -9.87697 -0.94271 -0.89708 -0.78578 -0.74269 -0.70399 -0.68645 -0.65991 -0.62273 -0.56789 -0.56230 -0.54368 -0.49783 -0.48249 -0.45779 -0.41666 -0.41214 -0.40439 -0.39032 -0.38473 -0.37163 -0.36702 -0.35953 -0.35193 -0.34355 -0.32351 -0.32224 -0.30675 -0.30626 -0.30234 -0.23127 -0.22890 -0.18229 -0.18009 -0.06635 -0.03887 -0.01675 0.03954 0.05295 0.07671 0.09917 0.11376 0.11521 0.12553 0.13640 0.13838 0.14491 0.14878 0.16753 0.17053 0.18642 0.19959 0.20555 0.21406 0.21920 0.22436 0.23563 0.24333 0.26640 0.26685 0.27395 0.28109 0.28219 0.29513 0.30199 0.31190 0.31253 0.32446 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0.51231 0.27054 0.51231 0.27056 0.50644 0.24181 0.51385 0.27218 0.50644 0.24181 0.51912 0.24552 0.51812 0.25139 0.3787 5.9934 0.1021 6.0062 -63.6463 -74.5973 -79.6135 5.5760 -0.2993 -0.0201 8.9727 -1.9782 -6.9945 5.5760 -0.2993 -0.0201 -24.9574 48.1207 -1.6505 -15.7190 4.3507 0.6290 4.0364 -4.3781 1.1192 -0.5667 -1997.6160 -935.8772 -98.8559 4.9279 20.5570 24.8690 -7.5725 27.6119 -8.4630 -484.5433 -395.4980 -184.1912 -1.8218 8.0535 -1.0942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142957 0.000000 2.420843 2.428826 0.000000 3.706651 1.399088 1.426741 0.000000 2.418410 2.424084 2.514033 2.871394 0.000000 3.666475 1.393359 2.839736 2.453651 1.391961 0.000000 1.283211 2.859768 1.489536 2.536941 1.473727 2.489138 0.000000 2.881793 3.719770 1.420461 2.449162 3.828373 4.259851 2.525901 0.000000 4.895076 2.454433 2.475482 1.422850 4.293817 3.748280 3.842814 2.833181 0.000000 2.883646 3.818691 3.899886 4.384767 1.513375 2.535067 2.560204 5.083797 5.807151 0.000000 4.969597 2.468377 4.349813 3.791876 2.552846 1.514007 3.903095 5.768470 4.915567 3.003402 0.000000 4.285044 4.226223 2.457459 2.827315 4.971039 5.106930 3.818856 1.403876 2.455045 6.336221 6.554200 0.000000 5.117244 3.727050 2.841129 2.442069 5.153260 4.895637 4.330662 2.446060 1.403971 6.636277 6.189697 1.423928 0.000000 5.164146 1.021265 3.349215 2.088381 3.334958 2.084843 3.880940 4.532490 2.635223 4.618420 2.590920 4.807701 4.029359 0.000000 2.520169 4.577825 2.151710 3.425516 4.146483 4.871518 2.690122 1.095134 3.927779 5.166417 6.379577 2.191349 3.454077 5.468019 0.000000 5.858994 2.701728 3.468114 2.189241 4.918954 4.093630 4.724107 3.930677 1.097499 6.408024 4.992174 3.452343 2.176475 2.444987 5.025210 0.000000 2.355918 4.556898 4.043257 4.843100 2.132839 3.416573 2.561995 4.999380 6.246426 1.102515 4.083211 6.351036 6.878867 5.452008 4.845879 6.981362 0.000000 3.646487 4.203310 4.560031 4.912387 2.187561 2.886688 3.307853 5.768591 6.307083 1.107491 3.000272 6.980031 7.205320 4.891933 5.882644 6.825204 1.792026 0.000000 3.648045 4.203032 4.560790 4.912674 2.187651 2.886053 3.308693 5.769682 6.307382 1.107469 2.998477 6.981011 7.205967 4.891320 5.884026 6.825196 1.791995 1.783859 0.000000 5.210202 3.210424 4.880726 4.456420 2.878497 2.168486 4.268836 6.281614 5.610032 2.971956 1.104868 7.137681 6.845563 3.368182 6.811504 5.715311 4.037775 2.561589 3.116985 0.000000 5.837412 2.554625 4.820924 3.953307 3.467314 2.185097 4.673863 6.199485 4.820347 4.095333 1.105115 6.780622 6.186720 2.224357 6.944713 4.651748 5.162428 4.068000 4.066438 1.787642 0.000000 5.210247 3.210072 4.880341 4.455972 2.878532 2.168410 4.268613 6.281209 5.609487 2.972501 1.104890 7.137185 6.845015 3.367714 6.811192 5.714700 4.037702 3.120080 2.560339 1.775204 1.787635 0.000000 4.950123 5.321174 3.450160 3.922245 5.951566 6.177624 4.698231 2.173671 3.442759 7.252808 7.637837 1.094951 2.185988 5.887050 2.538959 4.351852 7.158160 7.911895 7.913048 8.203906 7.875550 8.203424 0.000000 6.191150 4.615520 3.936784 3.435171 6.219509 5.867771 5.426314 3.437638 2.165621 7.712420 7.080300 2.187554 1.095659 4.744190 4.364013 2.500768 7.973586 8.261055 8.261701 7.751641 6.958374 7.751090 2.515768 0.000000 1.4438956 0.6555755 0.4534493 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25957 LenC2= 4783 LenP2D= 16731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.80D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.752316035356 -553.916408001699 0.835908033657 -554.719236248483 -0.802828246784 -555.019015188058 -0.299778939575 -555.025946026281 -0.006930838224 -555.034428213471 -0.008482187190 -555.034890911244 -0.000462697773 -555.035000311706 -0.000109400461 -555.035102031390 -0.000101719684 -555.035126878314 -0.000024846925 -555.035131664230 -0.000004785916 -555.035168930233 -0.000037266003 -555.035169062722 -0.000000132489 -555.035169131255 -0.000000068534 -555.035169184914 -0.000000053659 -555.035169219999 -0.000000035085 -555.035169220668 -0.000000000669 -555.035169220724 -0.000000000056 -555.035169220724 0.000000000001 -555.035169221 19 5.527853467260e+02 -2.790786799764e+03 9.336878467137e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.49008241e-01 2.35798883e+00 4.01552840e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.005993212 -0.083950586 -0.001718890 0.004174462 -0.018560719 -0.000446781 0.003615133 -0.002720029 -0.000153037 0.006739641 0.018583383 0.000180002 -0.005428484 -0.019123784 -0.000227739 -0.020482114 0.026186206 0.001019318 -0.004165787 0.076027029 0.001533379 0.002387433 -0.010520196 -0.000259423 0.007143181 0.000589116 -0.000167718 0.007400969 -0.009346073 -0.000356018 0.012836078 0.001240982 -0.000299318 -0.008481592 -0.004351690 0.000122651 -0.012912550 0.004220119 0.000403072 0.000061221 0.003414942 0.000056599 0.001749214 0.000664957 -0.000028075 0.000336985 0.007716069 0.000128325 -0.003487643 0.002758628 0.000131788 0.005493736 0.002354880 0.003959518 0.005307887 0.002490442 -0.004133521 0.001654777 -0.000487226 0.000968002 -0.004484172 0.003919283 0.000190417 0.001605668 -0.000455246 -0.001076668 -0.004404209 -0.002717859 0.000061889 -0.002653045 0.002067374 0.000112228 0.083950586 0.014996467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -555.043179866912 -555.043177897582 0.000001969330 -555.043167246300 0.000010651282 -555.043212393436 -0.000045147136 -555.043218071343 -0.000005677907 -555.043218245911 -0.000000174569 -555.043218270931 -0.000000025019 -555.043218272355 -0.000000001424 -555.043218272495 -0.000000000141 -555.043218272499 -0.000000000004 -555.043218272506 -0.000000000007 -555.043218273 11 5.522319163982e+02 -2.777119497862e+03 9.271645066981e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -18.710850 -14.061259 -9.967813 -9.964591 -9.958090 -9.919706 -9.919523 -9.918341 -9.913928 -9.908134 -9.906538 -9.905830 -9.880926 -0.911236 -0.899540 -0.782623 -0.739609 -0.703523 -0.684880 -0.659266 -0.623215 -0.571165 -0.562525 -0.547294 -0.498287 -0.482217 -0.457726 -0.415251 -0.412766 -0.404738 -0.389435 -0.382624 -0.371434 -0.371428 -0.356749 -0.350978 -0.340388 -0.321786 -0.314742 -0.308495 -0.304154 -0.300410 -0.231425 -0.227942 -0.181884 -0.175576 -0.072300 -0.045465 -0.021106 0.033623 0.044185 0.073156 0.096263 0.111040 0.113161 0.121160 0.129409 0.132874 0.140949 0.144747 0.163857 0.170047 0.182136 0.195906 0.200289 0.209922 0.214498 0.219830 0.236412 0.239586 0.258967 0.264057 0.267187 0.278913 0.279630 0.289075 0.299591 0.309502 0.311332 0.324387 0.340765 0.349104 0.358983 0.361157 0.363551 0.369810 0.385231 0.389402 0.394134 0.399455 0.420288 0.435713 0.447171 0.448618 0.457345 0.470345 0.483206 0.521892 0.530694 0.537928 0.546061 0.560851 0.601076 0.608312 0.627766 0.638340 0.667913 0.682427 0.703572 0.769388 0.799250 0.823200 0.823436 0.849739 0.857202 0.884704 0.890806 0.946760 0.952980 0.976116 0.995674 0.998495 0.998986 1.057410 1.085167 1.115489 1.126168 1.138798 1.143463 1.148287 1.162506 1.205358 1.222019 1.235184 1.302391 1.346802 1.423629 1.470600 1.708109 22.280226 22.472317 22.544812 22.571001 22.599440 22.618859 22.644289 22.674775 22.688981 22.752863 22.776874 31.489443 41.592309 29.117894 22.044566 15.956301 15.954426 15.955319 15.954598 15.955547 15.956239 15.952344 15.955677 15.954095 15.954360 15.955968 2.066967 2.378781 1.538560 1.628681 1.607397 1.594010 1.563864 1.437972 1.568794 1.677995 1.561490 1.295454 1.477267 1.407041 1.304270 0.976071 1.422724 1.343727 1.442709 1.052890 1.175061 1.001140 1.397503 1.624924 1.412013 1.381127 1.492769 1.203777 1.807766 1.241534 1.298794 1.714115 2.351437 1.675082 1.471908 1.707365 1.233606 1.732644 1.137046 1.395667 1.209981 1.217131 1.067570 1.981578 1.145910 1.015864 1.174386 1.395452 1.079472 1.194068 1.614159 1.445390 0.959780 1.403596 1.316082 1.145155 1.219109 1.717881 1.404026 1.605466 1.690164 1.539066 1.968919 1.682420 1.524033 1.310596 1.339658 2.251758 2.171173 1.729193 1.467607 1.701448 2.311248 1.986986 1.461367 1.486720 1.653315 2.184672 2.210632 1.474081 1.439950 2.394483 2.810595 1.631835 1.965029 2.296552 1.537774 2.837003 2.837958 2.075205 2.167905 3.294171 2.033335 2.398165 2.602489 2.821440 2.158749 2.913122 2.830557 2.656390 2.827175 2.359532 2.899179 2.739419 2.760429 2.998865 2.919482 2.868382 2.526360 2.886347 2.858842 2.713491 2.812544 2.696597 2.704213 2.561545 3.022794 2.903830 2.805308 2.681692 2.621853 2.718072 2.643287 3.747493 3.058468 5.216381 57.411475 57.410706 57.412461 57.403093 57.400425 57.395747 57.399824 57.398645 57.395966 57.389012 57.380753 80.071882 105.843788 5.522319163982D+02 PT546.400S 2018-01-10T03:29:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N C C C C C C C C C C C H H H H H H H H H H H -0.229477 -0.490108 0.181473 0.259456 0.122602 0.261659 0.045536 -0.362897 -0.406002 -0.832241 -0.791116 -0.263643 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13252 0.85920 0.97028 0.86808 1.32473 1.03159 1.01357 0.46621 0.22765 0.38281 1.15910 0.83115 0.82290 0.74972 0.98221 0.98917 1.15833 0.12019 0.18982 0.46552 1.17431 0.81381 0.75103 0.46734 0.92814 0.89462 0.79836 -0.06370 -0.19604 0.24207 1.17435 0.81387 0.76276 0.33428 0.85976 0.91965 0.80415 -0.02551 -0.09177 0.19132 1.17432 0.81394 0.74305 0.44938 0.90353 0.88906 0.81045 -0.05685 -0.11210 0.24896 1.17442 0.81397 0.76167 0.32381 0.82333 0.93536 0.78913 -0.04552 -0.00222 0.19298 1.17452 0.81379 0.77926 0.32606 0.92285 0.86267 0.72243 0.07080 0.08871 0.19805 1.17440 0.81400 0.75556 0.56310 0.91280 0.96637 0.72774 0.03762 0.19128 0.21719 1.17432 0.81412 0.74625 0.52853 0.90618 0.92739 0.79869 0.05403 0.17369 0.26700 1.17417 0.81433 0.71993 0.73765 0.87552 0.94860 0.91268 0.17741 0.24943 0.20538 1.17417 0.81431 0.72354 0.71799 0.90400 0.89764 0.93756 0.17992 0.18194 0.24107 1.17439 0.81415 0.75168 0.54097 0.93745 0.90967 0.76442 0.11966 -0.00309 0.25099 1.17443 0.81414 0.75759 0.53502 0.93278 0.91976 0.74484 0.09279 -0.00327 0.24026 0.49605 0.20324 0.50901 0.21039 0.51476 0.25865 0.50243 0.21251 0.50836 0.27760 0.50838 0.27770 0.50557 0.24146 0.51122 0.28320 0.50556 0.24147 0.51537 0.25265 0.51557 0.25530 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.276642 -0.468117 0.190047 0.257149 0.136248 0.233076 0.040860 -0.360068 -0.390216 -0.815092 -0.772153 -0.260298 -0.208346 0.300705 0.280596 0.226597 0.285055 0.214043 0.213920 0.252971 0.205586 0.252976 0.231982 0.229121 0.00000 1.19476775e-01 2.55796042e+00 4.44469449e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3037 6.5017 0.1130 6.5098 -63.0231 -75.7271 -80.0485 6.0475 -0.3190 -0.0421 9.9098 -2.7942 -7.1156 6.0475 -0.3190 -0.0421 -24.7295 53.6016 -1.6245 -17.0300 5.5485 0.6702 4.3666 -3.3954 1.2068 -0.6014 -2011.5900 -969.2599 -99.9475 10.0416 20.4679 30.3113 -8.0423 28.2263 -8.8161 -494.2053 -402.3504 -188.5239 -1.8996 8.2021 0.8456 0 -555.0432183 4.092E-9 1.662E-4 7.3676626,-2.0773948,-5.2902678,4.4961852,-0.2371572,-0.0312765 C01 [X(C11H11N1O1)] 0.1194768 2.5579604 0.0444469 @ -0.000022097 -0.000307033 -0.000046049 0.000116875 0.000469388 0.000005067 0.000016122 -0.000332056 -0.000035780 -0.000386797 -0.000367551 0.000000933 0.000076735 -0.000117774 -0.000033110 0.000370085 -0.000250107 -0.000021659 0.000030384 0.000732760 0.000117648 -0.000047212 0.000105542 -0.000000934 0.000167591 0.000261179 0.000001629 -0.000073858 0.000269103 -0.000003460 -0.000387840 0.000007875 0.000014660 0.000043983 0.000152424 0.000001474 0.000067176 -0.000183619 -0.000004998 -0.000016966 -0.000083996 -0.000000209 -0.000003846 0.000001649 -0.000000493 -0.000047888 -0.000110722 0.000000144 0.000069793 -0.000006221 0.000001401 -0.000092172 -0.000091514 -0.000018516 -0.000088976 -0.000080639 0.000026468 0.000016077 0.000004466 0.000022548 0.000131215 -0.000079009 -0.000002302 0.000016062 0.000005652 -0.000020596 0.000038609 0.000015794 -0.000002042 0.000006946 -0.000015591 -0.000001826 162.12379999999996 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000237396 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.12379999999996 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3407.inp" -scrdir="/scratch/" chk=000237396-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 000237396 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000715 0.000165 0.002023 0.000636 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.565790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 742.6798462903 152 356 152 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.12379999999996 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142956 0.000000 2.420842 2.428827 0.000000 3.706651 1.399088 1.426742 0.000000 2.418409 2.424085 2.514034 2.871394 0.000000 3.666475 1.393360 2.839736 2.453651 1.391961 0.000000 1.283210 2.859768 1.489536 2.536941 1.473727 2.489138 0.000000 2.881793 3.719770 1.420461 2.449163 3.828373 4.259851 2.525901 0.000000 4.895076 2.454433 2.475482 1.422850 4.293817 3.748280 3.842813 2.833180 0.000000 2.883646 3.818691 3.899886 4.384767 1.513375 2.535067 2.560204 5.083797 5.807151 0.000000 4.969597 2.468377 4.349813 3.791876 2.552846 1.514007 3.903095 5.768470 4.915567 3.003402 0.000000 4.285044 4.226224 2.457459 2.827315 4.971039 5.106930 3.818855 1.403876 2.455045 6.336221 6.554200 0.000000 5.117244 3.727051 2.841129 2.442069 5.153260 4.895638 4.330662 2.446059 1.403971 6.636278 6.189698 1.423928 0.000000 5.164146 1.021265 3.349216 2.088381 3.334959 2.084843 3.880940 4.532490 2.635223 4.618420 2.590920 4.807702 4.029360 0.000000 2.520170 4.577825 2.151710 3.425517 4.146484 4.871518 2.690123 1.095134 3.927779 5.166418 6.379578 2.191349 3.454077 5.468020 0.000000 5.858994 2.701728 3.468115 2.189241 4.918954 4.093631 4.724107 3.930677 1.097498 6.408025 4.992175 3.452343 2.176475 2.444988 5.025210 0.000000 2.355917 4.556898 4.043257 4.843100 2.132839 3.416573 2.561996 4.999380 6.246427 1.102516 4.083212 6.351036 6.878868 5.452008 4.845880 6.981363 0.000000 3.646486 4.203310 4.560031 4.912387 2.187561 2.886688 3.307852 5.768591 6.307083 1.107491 3.000272 6.980031 7.205320 4.891933 5.882645 6.825204 1.792026 0.000000 3.648045 4.203032 4.560790 4.912674 2.187651 2.886053 3.308693 5.769682 6.307382 1.107469 2.998477 6.981011 7.205967 4.891320 5.884026 6.825196 1.791995 1.783859 0.000000 5.210202 3.210424 4.880727 4.456420 2.878497 2.168486 4.268836 6.281614 5.610033 2.971956 1.104868 7.137681 6.845564 3.368182 6.811505 5.715312 4.037776 2.561590 3.116986 0.000000 5.837411 2.554625 4.820925 3.953307 3.467314 2.185097 4.673863 6.199485 4.820347 4.095333 1.105115 6.780622 6.186721 2.224357 6.944713 4.651749 5.162428 4.068000 4.066437 1.787642 0.000000 5.210246 3.210072 4.880341 4.455971 2.878532 2.168409 4.268612 6.281208 5.609486 2.972500 1.104889 7.137185 6.845015 3.367714 6.811192 5.714700 4.037702 3.120080 2.560339 1.775203 1.787635 0.000000 4.950124 5.321175 3.450161 3.922246 5.951566 6.177625 4.698232 2.173671 3.442759 7.252809 7.637838 1.094951 2.185987 5.887050 2.538959 4.351851 7.158161 7.911896 7.913048 8.203906 7.875550 8.203424 0.000000 6.191150 4.615520 3.936785 3.435171 6.219510 5.867771 5.426314 3.437638 2.165621 7.712420 7.080300 2.187554 1.095659 4.744190 4.364013 2.500767 7.973587 8.261055 8.261701 7.751642 6.958374 7.751090 2.515768 0.000000 C11H11NO 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 0 162.12379999999996 AuxInfo=1/0/N:10,11,12,13,8,9,5,6,3,4,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:24O1NC3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;s2s3;;s2s5;s1s3s5;s3;s4;s5;s6;s8;s9s12;s2;s8;s9;s10;s10;s10;s11;s11;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4438957 0.6555754 0.4534493 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= 5050 NPrTT= 25957 LenC2= 4783 LenP2D= 16731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.80D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -554.762170914522 -553.824226641590 0.937944272933 -554.702959320816 -0.878732679227 -555.026462626243 -0.323503305427 -555.032097412359 -0.005634786116 -555.042367012818 -0.010269600459 -555.042951183209 -0.000584170391 -555.043060199113 -0.000109015904 -555.043134186559 -0.000073987446 -555.043167353205 -0.000033166646 -555.043176711360 -0.000009358155 -555.043223165447 -0.000046454087 -555.043223200087 -0.000000034640 -555.043223370154 -0.000000170067 -555.043223418371 -0.000000048217 -555.043223479425 -0.000000061054 -555.043223481097 -0.000000001672 -555.043223481211 -0.000000000113 -555.043223481214 -0.000000000004 -555.043223481212 0.000000000003 -555.043223481 20 5.522318839373e+02 -2.777119408127e+03 9.271644544183e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408882. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.50D-15 1.33D-09 XBig12= 5.15D+02 1.71D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.50D-15 1.33D-09 XBig12= 2.27D+02 2.02D+00. 72 vectors produced by pass 2 Test12= 6.50D-15 1.33D-09 XBig12= 7.98D-01 1.51D-01. 72 vectors produced by pass 3 Test12= 6.50D-15 1.33D-09 XBig12= 3.74D-04 2.50D-03. 50 vectors produced by pass 4 Test12= 6.50D-15 1.33D-09 XBig12= 3.10D-08 1.89D-05. 9 vectors produced by pass 5 Test12= 6.50D-15 1.33D-09 XBig12= 2.89D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.33D-09 XBig12= 1.05D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.898 -1.484 145.856 -0.001 0.000 59.817 325.883 -8.937 375.844 -0.004 -0.003 92.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT983.700S 2018-01-10T03:33:36.000+01:00 -18.71085 -14.06126 -9.96781 -9.96459 -9.95809 -9.91971 -9.91952 -9.91834 -9.91393 -9.90813 -9.90654 -9.90583 -9.88093 -0.91124 -0.89954 -0.78262 -0.73961 -0.70352 -0.68488 -0.65927 -0.62322 -0.57117 -0.56252 -0.54729 -0.49829 -0.48222 -0.45773 -0.41525 -0.41277 -0.40474 -0.38944 -0.38262 -0.37143 -0.37143 -0.35675 -0.35098 -0.34039 -0.32179 -0.31474 -0.30850 -0.30415 -0.30041 -0.23143 -0.22794 -0.18188 -0.17558 -0.07230 -0.04547 -0.02111 0.03362 0.04418 0.07316 0.09626 0.11104 0.11316 0.12116 0.12941 0.13287 0.14095 0.14475 0.16386 0.17005 0.18213 0.19590 0.20029 0.20992 0.21450 0.21983 0.23641 0.23958 0.25897 0.26406 0.26718 0.27890 0.27963 0.28907 0.29959 0.30950 0.31133 0.32438 0.34076 0.34910 0.35898 0.36116 0.36354 0.36981 0.38522 0.38940 0.39413 0.39945 0.42029 0.43571 0.44717 0.44862 0.45734 0.47034 0.48321 0.52189 0.53069 0.53792 0.54606 0.56085 0.60107 0.60831 0.62776 0.63834 0.66791 0.68243 0.70357 0.76939 0.79925 0.82320 0.82343 0.84974 0.85720 0.88470 0.89081 0.94676 0.95298 0.97612 0.99568 0.99850 0.99898 1.05740 1.08517 1.11549 1.12617 1.13880 1.14346 1.14829 1.16250 1.20536 1.22202 1.23519 1.30239 1.34680 1.42363 1.47060 1.70811 22.28023 22.47232 22.54481 22.57100 22.59944 22.61886 22.64429 22.67477 22.68898 22.75286 22.77687 31.48944 41.59231 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 O N C C C C C C C C C C C H H H H H H H H H H H -0.276642 -0.468097 0.190029 0.257143 0.136258 0.233041 0.040872 -0.360076 -0.390208 -0.815098 -0.772154 -0.260291 -0.208345 0.300706 0.280598 0.226594 0.285057 0.214042 0.213928 0.252973 0.205586 0.252981 0.231981 0.229122 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N C C C C C C C C C C C -0.276642 -0.167392 0.190029 0.257143 0.136258 0.233041 0.040872 -0.079478 -0.163614 -0.102072 -0.060613 -0.028310 0.020777 0.00000 -1.45920537e-01 -2.55698033e+00 -1.22793242e-04 1.84897793e+02 -1.48422020e+00 1.45855784e+02 -1.25311476e-03 -3.78101018e-04 5.98165048e+01 -0.0007 -0.0005 0.0004 2.7794 4.9834 8.9140 47.8345 87.0417 114.4001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.7514 87.0370 114.3905 121.2029 156.9473 250.4036 280.4117 286.4805 308.6909 338.7157 419.9546 436.6935 437.1065 533.5409 540.7502 585.3905 592.4373 596.2347 647.2730 685.6569 691.9625 767.6583 793.8140 861.6849 869.2029 873.5823 964.8681 986.6196 1001.8655 1002.8956 1023.3555 1030.7511 1050.9992 1096.1495 1127.3475 1169.2456 1190.9100 1256.0622 1276.4839 1286.6764 1339.9488 1388.1544 1405.3322 1408.6069 1428.7166 1455.1845 1460.7181 1471.7591 1477.6052 1489.2143 1514.5476 1535.4552 1592.8010 1612.7140 1631.0992 2965.4966 2982.9399 3037.4798 3071.5476 3079.1023 3092.0915 3114.0094 3138.1733 3152.5127 3168.1539 3547.1748 1.0328 3.5139 1.2041 2.6271 4.5245 3.8775 3.9216 2.4970 3.9038 5.1298 5.7372 6.0724 3.2768 3.2846 7.5508 2.0887 4.1210 1.5920 5.6507 5.4265 3.5660 1.5951 2.9596 4.2178 3.9541 1.5290 1.3621 2.5767 1.3290 1.5266 1.4060 1.8774 1.5362 2.2812 2.4559 1.0814 2.1532 2.8822 2.6251 2.0129 2.3386 1.3455 2.0491 2.0880 2.2924 1.0443 1.0788 2.3808 1.2138 1.0477 4.0104 7.0640 4.1488 8.0173 5.9819 1.0378 1.0368 1.0977 1.0978 1.0998 1.0969 1.0883 1.0885 1.0933 1.0999 1.0772 0.0014 0.0157 0.0093 0.0227 0.0657 0.1432 0.1817 0.1207 0.2192 0.3468 0.5962 0.6823 0.3689 0.5509 1.3009 0.4217 0.8522 0.3335 1.3949 1.5031 1.0060 0.5538 1.0988 1.8452 1.7601 0.6875 0.7471 1.4778 0.7860 0.9047 0.8675 1.1752 0.9998 1.6150 1.8390 0.8711 1.7993 2.6791 2.5201 1.9634 2.4739 1.5276 2.3843 2.4410 2.7569 1.3029 1.3562 3.0384 1.5614 1.3690 5.4200 9.8124 6.2014 12.2854 9.3768 5.3770 5.4355 5.9671 6.1024 6.1433 6.1788 6.2176 6.3158 6.4018 6.5047 7.9858 0.2077 3.7239 0.0464 0.1232 0.0351 2.0034 0.0757 0.4132 1.8265 12.5310 8.3268 0.0798 2.1941 9.5683 2.7825 44.2728 0.2744 26.8127 0.9352 1.4091 13.8482 95.3634 5.8713 0.4434 2.9054 0.1178 2.7196 21.6272 0.7833 19.7310 5.9625 0.9330 0.7149 5.7095 15.2846 4.4427 19.4675 17.8200 3.8476 1.8585 1.1038 52.0684 13.3316 33.2237 5.1615 11.3254 20.2125 64.7173 9.7510 25.3432 111.9700 159.8620 7.4195 98.4927 92.4453 54.1944 21.7863 30.9786 7.5520 20.5188 2.0652 8.4840 12.2216 8.0432 27.4020 38.2800 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.12 0.21 0.16 -0.12 -0.21 0.16 -0.28 0.33 -0.31 0.00 0.00 0.45 0.28 -0.33 -0.31 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.24 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 -0.01 -0.23 -0.16 -0.44 0.23 0.16 -0.44 -0.10 0.04 -0.13 0.00 0.00 0.02 0.10 -0.04 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.16 0.00 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