Gaussian 09 GINC-KIMIK2027 CBGUSER 000286968 EM64L-G09RevD.01 15-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 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3930.inp" -scrdir="/scratch/" chk=000286968.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 000286968 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 10 3 4 16 5 6 7 10 12 8 14 9 15 11 17 11 18 13 22 19 20 21 23 24 25 1.2119 1.349 1.4295 1.0235 1.3083 1.4109 1.4077 1.5146 1.4937 1.3956 1.0861 1.3945 1.0896 1.3982 1.0901 1.3995 1.0903 1.4961 1.0871 1.0977 1.0977 1.1077 1.1003 1.1003 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 6 3 3 10 4 4 8 4 4 9 6 6 11 7 7 11 1 1 5 8 8 9 5 5 5 19 19 20 10 10 10 23 23 24 2 2 2 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 12 12 12 13 13 13 13 13 13 4 16 16 5 6 7 7 10 12 12 8 14 14 9 15 15 11 17 17 11 18 18 5 13 13 9 22 22 19 20 21 20 21 21 23 24 25 24 25 25 118.9098 122.5734 118.5168 121.4702 116.8522 122.5093 120.6385 116.4543 127.6001 115.9457 119.0596 121.1193 119.8211 119.1153 120.2819 120.6028 120.697 119.434 119.8691 120.7367 119.4687 119.7946 119.7523 122.3745 117.8732 119.7529 120.1441 120.103 112.0326 112.0362 110.8955 108.8776 106.3383 106.3437 111.534 111.5476 111.3448 106.1654 108.0041 108.0097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 3 3 16 16 2 2 2 2 7 7 2 2 6 6 3 3 12 12 3 3 3 10 10 10 4 4 14 14 4 4 15 15 6 6 17 17 7 7 18 18 1 1 1 5 5 5 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 6 7 6 7 10 12 8 14 8 14 9 15 9 15 1 13 1 13 19 20 21 19 20 21 11 17 11 17 11 18 11 18 9 22 9 22 8 22 8 22 23 24 25 23 24 25 179.9795 0.0335 -179.9529 0.0557 -0.0048 -179.9961 179.9943 -0.0097 -179.9905 0.0089 0.001 -179.9996 179.991 -0.0086 0.0 -179.9996 179.9564 -0.0508 -0.0401 179.9527 -61.3797 61.3276 179.9786 118.6164 -118.6764 -0.0254 -0.0013 179.999 179.9993 -0.0004 -0.0006 179.9999 179.9989 -0.0005 0.0006 -179.9993 -179.9997 0.0004 0.0004 -179.9997 179.9998 -0.0003 120.6247 -120.8462 -0.1025 -59.3679 59.1613 179.905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 150 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= 5253 NPrTT= 26874 LenC2= 4803 LenP2D= 16395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.46D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.00791 0.00845 0.01111 0.01300 0.01532 0.01771 0.01963 0.01985 0.02043 0.02073 0.02103 0.02106 0.02118 0.02130 0.02134 0.02314 0.03033 0.06761 0.07275 0.07484 0.07551 0.11322 0.15232 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16047 0.16169 0.16288 0.17701 0.21917 0.22003 0.22045 0.23517 0.24917 0.25000 0.25105 0.25463 0.26329 0.29876 0.32355 0.32906 0.32969 0.33672 0.33734 0.33812 0.33934 0.33983 0.34786 0.34817 0.34891 0.35174 0.35262 0.40982 0.41352 0.41713 0.43771 0.44654 0.45343 0.45852 0.48113 0.54924 0.59909 0.83997 RFO step: Lambda=-2.56452223D-06. 1 2 3 0.00188437 0.00001005 0.00000000 0.00000528 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.40384 2.56831 2.67607 1.94527 2.51890 2.68256 2.68146 2.81757 2.86098 2.66525 2.07451 2.66336 2.06485 2.67279 2.07024 2.67553 2.07069 2.87934 2.06896 2.09584 2.09575 2.08084 2.08670 2.08658 2.08003 2.11374 2.10927 2.06017 2.07094 2.06794 2.11782 2.09743 2.02657 2.18135 2.07526 2.09096 2.09669 2.09554 2.08216 2.07892 2.12211 2.10201 2.08433 2.09684 2.11134 2.08034 2.09150 2.08915 2.11952 2.07446 2.08248 2.09955 2.10116 1.95462 1.95455 1.88984 1.88556 1.88869 1.88851 1.93144 1.93197 1.90018 1.86244 1.91853 1.91923 3.13837 -0.00036 -3.13983 0.00120 -0.00103 3.14000 -3.14140 -0.00126 3.14068 -0.00057 -0.00035 3.14159 -3.14062 0.00082 0.00039 -3.14135 3.13594 0.00566 -0.00430 -3.13458 -1.05553 1.06579 -3.13659 2.08458 -2.07728 0.00352 0.00009 -3.14124 3.14133 0.00000 -0.00017 3.14130 3.14158 -0.00013 0.00013 -3.14135 3.14146 -0.00002 -0.00009 3.14139 -3.14157 -0.00009 2.10957 -2.11245 -0.00084 -1.04354 1.01763 3.12923 -0.00013 -0.00008 0.00018 -0.00001 -0.00002 0.00000 -0.00006 0.00011 -0.00010 0.00005 0.00000 0.00005 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00011 0.00001 -0.00001 0.00002 0.00002 0.00007 -0.00002 0.00006 0.00003 0.00003 -0.00006 0.00016 -0.00004 0.00000 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00003 0.00001 -0.00004 -0.00004 0.00019 -0.00006 0.00001 -0.00005 -0.00009 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00007 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00020 -0.00017 0.00020 -0.00018 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 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 -0.00020 -0.00018 -0.00021 0.00019 0.00021 0.00017 0.00032 0.00053 -0.00026 0.00005 0.00034 0.00000 0.00031 0.00018 0.00039 -0.00005 0.00011 0.00007 -0.00006 0.00002 0.00000 -0.00007 0.00001 0.00026 0.00003 0.00015 0.00014 -0.00021 -0.00013 -0.00015 -0.00001 0.00083 -0.00095 0.00012 0.00019 0.00022 0.00014 -0.00035 0.00027 -0.00031 0.00004 0.00026 -0.00032 0.00005 0.00012 -0.00023 0.00011 -0.00001 0.00004 -0.00002 0.00003 -0.00006 0.00003 0.00057 -0.00030 -0.00024 -0.00006 -0.00007 0.00012 -0.00028 -0.00001 -0.00050 -0.00051 0.00071 0.00066 -0.00084 -0.00130 0.00030 0.00055 0.00067 0.00064 0.00066 0.00040 -0.00042 -0.00021 -0.00017 0.00004 -0.00021 0.00075 0.00016 0.00009 -0.00005 -0.00011 -0.00021 -0.00012 0.00000 0.00009 0.00378 -0.00502 0.00288 -0.00592 -0.00048 -0.00134 -0.00086 0.00051 -0.00036 0.00012 0.00004 -0.00003 0.00011 0.00004 0.00006 0.00003 -0.00003 -0.00006 0.00001 -0.00002 0.00008 0.00005 -0.00006 -0.00003 -0.00003 -0.00001 -0.00317 -0.00384 -0.00367 0.00578 0.00512 0.00529 -0.00012 -0.00084 0.00052 -0.00013 -0.00023 -0.00006 -0.00045 -0.00085 -0.00072 0.00002 -0.00024 -0.00023 0.00006 -0.00019 -0.00003 0.00004 -0.00006 -0.00059 -0.00010 -0.00034 -0.00030 0.00032 0.00021 0.00016 -0.00004 -0.00123 0.00140 -0.00017 -0.00012 -0.00039 -0.00009 0.00048 -0.00052 0.00032 0.00021 -0.00039 0.00050 -0.00011 -0.00017 0.00034 -0.00017 0.00003 -0.00005 0.00002 -0.00004 0.00014 -0.00010 -0.00069 -0.00022 0.00095 0.00009 0.00011 -0.00020 0.00030 0.00001 0.00076 0.00095 -0.00112 -0.00102 0.00166 0.00181 -0.00062 -0.00080 -0.00112 -0.00094 -0.00101 -0.00062 0.00059 0.00040 0.00021 0.00001 0.00092 -0.00023 -0.00012 -0.00005 0.00008 0.00014 0.00019 0.00010 -0.00001 -0.00010 0.00346 -0.00009 0.00453 0.00099 0.00078 0.00224 0.00148 -0.00041 0.00106 0.00030 -0.00007 0.00003 -0.00014 -0.00004 -0.00007 -0.00003 0.00003 0.00007 0.00000 0.00003 -0.00010 -0.00007 0.00007 0.00004 0.00003 0.00000 -0.00407 -0.00287 -0.00331 -0.00046 0.00073 0.00029 0.00020 -0.00031 0.00026 -0.00008 0.00012 -0.00005 -0.00015 -0.00066 -0.00033 -0.00003 -0.00014 -0.00016 0.00000 -0.00017 -0.00004 -0.00003 -0.00005 -0.00033 -0.00007 -0.00018 -0.00016 0.00010 0.00008 0.00000 -0.00005 -0.00040 0.00044 -0.00005 0.00007 -0.00017 0.00004 0.00013 -0.00025 0.00000 0.00025 -0.00013 0.00019 -0.00006 -0.00005 0.00011 -0.00006 0.00002 -0.00002 0.00000 -0.00001 0.00007 -0.00007 -0.00013 -0.00052 0.00070 0.00004 0.00004 -0.00008 0.00002 0.00000 0.00026 0.00045 -0.00041 -0.00037 0.00081 0.00051 -0.00033 -0.00025 -0.00045 -0.00031 -0.00035 -0.00022 0.00018 0.00018 0.00004 0.00005 0.00071 0.00051 0.00004 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00723 -0.00510 0.00741 -0.00492 0.00030 0.00090 0.00062 0.00010 0.00070 0.00042 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00724 -0.00671 -0.00698 0.00532 0.00585 0.00558 2.40404 2.56800 2.67633 1.94520 2.51901 2.68251 2.68131 2.81691 2.86066 2.66522 2.07437 2.66320 2.06485 2.67262 2.07020 2.67550 2.07064 2.87901 2.06890 2.09566 2.09559 2.08094 2.08678 2.08658 2.07999 2.11334 2.10972 2.06012 2.07102 2.06777 2.11786 2.09756 2.02631 2.18135 2.07552 2.09083 2.09688 2.09547 2.08211 2.07903 2.12205 2.10203 2.08431 2.09684 2.11133 2.08042 2.09144 2.08902 2.11900 2.07516 2.08251 2.09959 2.10108 1.95464 1.95455 1.89010 1.88601 1.88828 1.88814 1.93225 1.93248 1.89985 1.86220 1.91809 1.91892 3.13801 -0.00058 -3.13965 0.00138 -0.00098 3.14005 -3.14070 -0.00074 3.14071 -0.00052 -0.00032 -3.14156 -3.14064 0.00079 0.00038 -3.14137 -3.14002 0.00055 0.00311 -3.13951 -1.05523 1.06669 -3.13598 2.08468 -2.07658 0.00394 0.00006 -3.14124 3.14130 0.00000 -0.00018 3.14130 3.14158 -0.00013 0.00014 -3.14134 3.14144 -0.00004 -0.00008 3.14140 -3.14156 -0.00009 2.10233 -2.11916 -0.00782 -1.03822 1.02347 3.13481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000072 0.008082 0.001884 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.784080e-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 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 10 3 4 16 5 6 7 10 12 8 14 9 15 11 17 11 18 13 22 19 20 21 23 24 25 1.2721 1.3591 1.4161 1.0294 1.3329 1.4196 1.419 1.491 1.514 1.4104 1.0978 1.4094 1.0927 1.4144 1.0955 1.4158 1.0958 1.5237 1.0948 1.1091 1.109 1.1011 1.1042 1.1042 1.1007 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 2 2 2 6 3 3 10 4 4 8 4 4 9 6 6 11 7 7 11 1 1 5 8 8 9 5 5 5 19 19 20 10 10 10 23 23 24 2 2 2 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 12 12 12 13 13 13 13 13 13 4 16 16 5 6 7 7 10 12 12 8 14 14 9 15 15 11 17 17 11 18 18 5 13 13 9 22 22 19 20 21 20 21 21 23 24 25 24 25 25 121.1084 120.8524 118.039 118.6564 118.4844 121.3419 120.1737 116.1137 124.9823 118.9039 119.8031 120.1316 120.0653 119.2987 119.1133 121.588 120.4366 119.4231 120.1403 120.9708 119.195 119.8342 119.6994 121.4397 118.8576 119.3171 120.2952 120.3877 111.9914 111.9874 108.2799 108.0346 108.2137 108.2036 110.6632 110.6937 108.8721 106.7101 109.9238 109.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 4 16 3 3 16 16 2 2 2 2 7 7 2 2 6 6 3 3 12 12 3 3 3 10 10 10 4 4 14 14 4 4 15 15 6 6 17 17 7 7 18 18 1 1 1 5 5 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 6 7 6 7 10 12 8 14 8 14 9 15 9 15 1 13 1 13 19 20 21 19 20 21 11 17 11 17 11 18 11 18 9 22 9 22 8 22 8 22 23 24 25 23 24 179.8152 -0.0205 -179.8989 0.0685 -0.0588 179.9087 -179.9892 -0.0721 179.9476 -0.0325 -0.0202 -180.0003 -179.9444 0.047 0.0225 -179.9862 -180.3241 0.3241 -0.2466 -179.5983 -60.4776 61.0654 -179.7136 119.4374 -119.0196 0.2014 0.005 -179.9798 179.9851 0.0003 -0.0097 179.9835 179.9991 -0.0077 0.0076 -179.9859 179.9924 -0.0012 -0.0053 179.9883 -179.9984 -0.0049 120.8697 -121.0342 -0.0481 -59.7904 58.3057 -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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002 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 0 164.11979999999994 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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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 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|25 H 1S|2S 1.13244 0.85923 0.97355 0.84085 1.12536 1.29835 0.98319 0.22453 0.40211 0.35400 1.15913 0.83109 0.82417 0.76661 0.93505 0.98421 1.18007 0.12342 0.19513 0.44914 1.15978 0.83018 0.89401 0.75237 0.90085 1.13566 0.87251 -0.08753 0.21953 0.26336 1.17440 0.81410 0.77149 0.27590 0.83429 0.92542 0.81467 -0.08368 -0.17715 0.17093 1.17434 0.81414 0.76146 0.38656 0.87106 0.89713 0.81762 -0.03887 0.11786 0.22501 1.17430 0.81414 0.74798 0.52804 0.91707 0.92329 0.80680 0.08721 0.17594 0.25788 1.17431 0.81413 0.75149 0.52072 0.95272 0.89907 0.79186 0.10725 0.12207 0.23149 1.17439 0.81415 0.75782 0.50179 0.93282 0.92051 0.76571 0.06921 0.02814 0.22665 1.17440 0.81411 0.75710 0.51331 0.92017 0.93555 0.76179 -0.06569 0.14495 0.23602 1.17459 0.81387 0.79698 0.31115 0.87685 0.91737 0.69353 0.05228 0.05472 0.15134 1.17436 0.81418 0.75405 0.51421 0.93881 0.90808 0.78153 0.13010 0.01693 0.23178 1.17412 0.81435 0.72165 0.70009 0.96107 0.88062 0.91956 0.29540 0.14400 0.19213 1.17417 0.81425 0.72918 0.69686 0.94802 0.87850 0.92582 0.22875 0.15459 0.21786 0.51949 0.25315 0.51259 0.21404 0.49582 0.20884 0.51863 0.25270 0.51821 0.25094 0.50898 0.25981 0.50899 0.25985 0.49796 0.20129 0.51919 0.24668 0.50533 0.25026 0.50534 0.25021 0.50776 0.24656 -3.5842 1.2983 -0.4609 3.8398 -92.4371 -64.8843 -79.4226 -1.9412 -0.7847 -3.6199 -13.5224 14.0304 -0.5080 -1.9412 -0.7847 -3.6199 -190.3412 -25.2114 -46.3051 -11.6239 -25.0405 -22.2311 1.5129 -11.3211 -13.9914 2.5556 -4195.8406 -702.6963 -156.6204 -182.6869 -80.8222 -112.0652 57.4034 -40.1752 71.3749 -676.8641 -680.0431 -150.6363 -8.9537 -16.7387 -43.0743 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702065 0.000000 3.554056 1.359090 0.000000 5.957891 1.416116 2.416871 0.000000 2.391770 2.315465 1.332943 3.623155 0.000000 7.138792 2.436794 3.691665 1.419552 4.751341 0.000000 6.294052 2.471686 2.856777 1.418968 4.189413 2.460380 0.000000 8.392038 3.729725 4.863846 2.448371 6.029562 1.410390 2.833753 0.000000 7.688542 3.747282 4.264862 2.440734 5.596851 2.822173 1.409389 2.442558 0.000000 1.272056 3.658249 2.397779 4.813303 1.490996 6.070334 5.046804 7.261189 6.433020 0.000000 8.641388 4.248228 5.102946 2.832466 6.392062 2.451687 2.458594 1.414381 1.415831 7.425588 0.000000 2.861507 2.853097 2.526422 4.267529 1.513968 5.057359 5.189541 6.447498 6.547517 2.587911 7.096147 0.000000 2.441654 4.171553 2.816451 4.986323 2.595684 6.374769 4.779402 7.367727 6.047661 1.523681 7.237971 3.978104 0.000000 7.217605 2.662419 4.019589 2.187420 4.845037 1.097782 3.455225 2.178459 3.919954 6.275936 3.445657 4.811724 6.820607 0.000000 5.640918 2.699237 2.523659 2.171665 3.798976 3.443517 1.092673 3.926277 2.189439 4.369601 3.456277 5.036053 3.861203 4.348402 0.000000 4.869912 1.029395 2.083678 2.106070 2.542345 2.599238 3.384654 4.004314 4.545391 4.021752 4.803843 2.476879 4.829143 2.377036 3.720007 0.000000 9.304975 4.604456 5.824165 3.438462 6.919815 2.169670 3.929265 1.095524 3.438626 8.217044 2.180986 7.174383 8.409107 2.498550 5.021748 4.697674 0.000000 8.156769 4.633420 4.922716 3.431356 6.244133 3.917933 2.166494 3.436560 1.095763 6.885110 2.179198 7.338356 6.265535 5.015715 2.516366 5.508127 4.346517 0.000000 3.623866 2.902221 2.897982 4.232038 2.186247 4.841967 5.275466 6.230070 6.566840 3.332096 6.984627 1.109071 4.634489 4.482434 5.259812 2.342245 6.877525 7.418471 0.000000 3.621844 2.908549 2.901362 4.240583 2.186159 4.851952 5.283639 6.241014 6.576443 3.329452 6.995482 1.109023 4.636183 4.492018 5.266107 2.349343 6.888883 7.427758 1.794870 0.000000 2.342334 3.916589 3.384183 5.332347 2.133161 6.157957 6.170238 7.545923 7.552751 2.593050 8.164734 1.101131 4.111798 5.897800 5.902285 3.576887 8.274532 8.290388 1.790516 1.790363 0.000000 9.700887 5.343053 6.175988 3.927313 7.474833 3.443851 3.449290 2.182085 2.184381 8.472763 1.094848 8.190290 8.204413 4.349831 4.362480 5.881005 2.516767 2.514798 8.063637 8.075002 9.259572 0.000000 3.167995 4.058465 2.792672 4.700234 2.889185 6.092133 4.357702 6.995181 5.558569 2.174479 6.778554 4.316278 1.104233 6.620797 3.414446 4.807634 8.049276 5.722547 5.066979 4.744108 4.591850 7.710726 0.000000 3.169162 4.041360 2.777593 4.680750 2.879240 6.071852 4.338530 6.974004 5.539054 2.174817 6.757763 4.305985 1.104171 6.601204 3.397350 4.791186 8.027740 5.704602 4.731410 5.057571 4.583809 7.689916 1.771912 0.000000 2.543595 5.256055 3.897453 6.085262 3.502349 7.475381 5.825457 8.456787 7.048844 2.148979 8.280877 4.736511 1.100705 7.911595 4.860718 5.868994 9.503601 7.178834 5.423644 5.427643 4.645988 9.222071 1.805339 1.805729 0.000000 2.0992847 0.3482922 0.2998669 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= 150 150 150 150 150 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 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= 5253 NPrTT= 26874 LenC2= 4799 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.919968248214 -571.497094455287 0.422873792927 -571.975656295346 -0.478561840059 -572.172591599789 -0.196935304442 -572.184100351102 -0.011508751314 -572.205401363881 -0.021301012778 -572.206389845980 -0.000988482099 -572.206807843720 -0.000417997740 -572.206819325883 -0.000011482163 -572.206822306250 -0.000002980367 -572.206859429076 -0.000037122827 -572.206859525070 -0.000000095994 -572.206859519232 0.000000005838 -572.206859581482 -0.000000062250 -572.206859591504 -0.000000010022 -572.206859592433 -0.000000000929 -572.206859592463 -0.000000000030 -572.206859592474 -0.000000000011 -572.206859592 18 5.699358817457e+02 -2.780915603960e+03 9.146697074004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41012002e+00 5.10794400e-01 -1.81340882e-01 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 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.078136215 0.028927719 -0.004284203 -0.010106839 -0.010543995 0.002254129 -0.007629917 -0.010590046 0.002388456 0.012207484 0.015907530 -0.003489948 0.023739140 -0.004212566 0.001958501 0.001824602 -0.001360402 0.000437751 0.011498534 -0.002897141 0.001167290 -0.009083383 0.007330377 -0.002188809 -0.002057472 -0.008472236 0.002022629 -0.073240944 -0.015940466 0.001227413 -0.010200743 -0.005268665 0.000915055 0.005663123 0.010168886 -0.002351359 -0.003766759 -0.019238390 0.004639166 0.002151418 0.007000927 -0.001680309 0.002956784 0.000929043 -0.000097578 0.000897955 0.004478192 -0.001105916 -0.003111954 0.002191894 -0.000682925 -0.000061506 -0.003512151 0.000878483 -0.004599181 0.003039582 -0.005787227 -0.004951758 0.005336584 0.003340666 -0.003370630 -0.005226780 0.001149090 -0.005084318 -0.002020682 0.000309704 -0.002852605 0.001317819 0.001717737 -0.002731776 0.000345417 -0.002307921 0.003774529 0.002309550 -0.000429874 0.078136215 0.014321031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -572.215603657615 -572.215644032745 -0.000040375130 -572.215634673800 0.000009358945 -572.215645564060 -0.000010890259 -572.215645782376 -0.000000218316 -572.215645926170 -0.000000143794 -572.215645931317 -0.000000005147 -572.215645931518 -0.000000000201 -572.215645931524 -0.000000000006 -572.215645931523 0.000000000001 -572.215645932 10 5.693744633089e+02 -2.768609610351e+03 9.088117945853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 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 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 -18.745903 -14.078733 -14.055671 -9.982704 -9.963536 -9.948248 -9.919788 -9.917879 -9.915559 -9.911179 -9.910640 -9.905683 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-0.50166 -0.07684 0.00020 -0.13880 -0.00109 0.10021 -0.19469 0.38151 0.52845 0.04154 0.18016 1.13078 0.56502 -0.24830 0.00114 0.18060 -0.06010 0.23567 0.06894 -0.08642 -0.37459 0.03252 -0.44032 0.57814 -0.06244 -0.66422 0.04555 0.21911 -0.30959 -1.09943 -0.15804 0.31951 -0.62022 0.26623 -0.34573 -0.03814 0.26630 -0.62979 -0.00606 0.01439 -0.41539 1.66777 1.16690 -1.30830 -0.29924 0.46501 -0.44523 0.98966 0.20414 -0.02134 0.11284 -0.71640 0.08197 -0.00264 -0.01402 -0.00303 0.00075 -0.00291 -0.01888 -0.09022 -0.08327 -0.02018 -0.02227 0.00906 0.06641 -0.00996 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 N 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 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 N 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|25 H 1S|2S 1.13255 0.85915 0.97613 0.87155 1.09632 1.28529 0.97869 0.25451 0.41754 0.36893 1.15914 0.83108 0.82574 0.76460 0.94081 0.98447 1.17019 0.11433 0.20020 0.44542 1.15986 0.83011 0.89751 0.78813 0.88726 1.12373 0.86600 -0.06771 0.22155 0.26504 1.17440 0.81413 0.77063 0.27932 0.83165 0.92756 0.81479 -0.08308 -0.17316 0.17259 1.17438 0.81413 0.76358 0.38491 0.86421 0.88904 0.81535 -0.05017 0.09779 0.22759 1.17433 0.81417 0.74727 0.53865 0.90984 0.91554 0.80419 0.08477 0.16736 0.25955 1.17434 0.81415 0.75134 0.53388 0.94662 0.89447 0.78690 0.10478 0.12151 0.23425 1.17443 0.81417 0.75764 0.51447 0.92466 0.91443 0.76215 0.06407 0.03359 0.23008 1.17443 0.81414 0.75689 0.52572 0.91158 0.93055 0.75752 -0.05827 0.13950 0.23790 1.17467 0.81390 0.79425 0.34544 0.86081 0.90452 0.68378 0.04888 0.05708 0.16902 1.17440 0.81420 0.75388 0.52886 0.93300 0.89939 0.77570 0.12953 0.01591 0.23495 1.17415 0.81436 0.72081 0.71324 0.96430 0.86877 0.91197 0.29914 0.14082 0.18630 1.17420 0.81427 0.72877 0.70298 0.94850 0.86264 0.92298 0.22669 0.15108 0.21382 0.51458 0.26524 0.51109 0.21669 0.49361 0.20321 0.51573 0.25718 0.51555 0.25686 0.50493 0.26746 0.50490 0.26696 0.49995 0.19888 0.51538 0.25352 0.50410 0.25451 0.50409 0.25421 0.50647 0.24765 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.240653 -0.435968 0.028520 0.471160 0.019186 -0.415670 -0.362242 -0.189685 -0.189948 0.147647 -0.259833 -0.793864 -0.745931 0.220181 0.272228 0.303178 0.227096 0.227590 0.227617 0.228136 0.301168 0.231099 0.241396 0.241705 0.245884 0.00000 -1.60425146e+00 4.86833842e-01 -1.83332345e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0776 1.2374 -0.4660 4.2866 -94.5173 -65.3268 -79.8504 -2.5542 -0.7619 -3.6543 -14.6192 14.5714 0.0478 -2.5542 -0.7619 -3.6543 -208.9507 -24.8938 -46.9251 -13.3880 -29.8476 -22.2586 0.8177 -11.2582 -14.2666 2.4999 -4337.3253 -704.1078 -158.6405 -195.1164 -84.6669 -100.2204 58.2730 -45.8014 71.5456 -693.2767 -698.8337 -151.0368 -11.4841 -19.2047 -39.7550 0 -572.2156459 5.201E-9 1.885E-4 -10.868987,10.8334636,0.0355234,-1.8989563,-0.5664196,-2.7168716 C01 [X(C10H12N2O1)] -1.6042515 0.4868338 -0.1833323 @ -0.000128337 0.000048270 0.000475565 0.000243283 -0.000048236 -0.000028295 -0.000042521 0.000200418 0.000066363 -0.000218599 -0.000142475 0.000005601 -0.000055804 0.000142667 0.000260981 0.000084064 0.000053787 -0.000010491 0.000087539 0.000086452 -0.000015770 -0.000031139 -0.000015104 0.000006989 -0.000011187 -0.000037918 0.000016656 0.000261674 -0.000411188 -0.001250280 -0.000026233 0.000011189 -0.000004737 -0.000127007 -0.000143597 0.000076371 -0.000048506 0.000378598 0.000313603 -0.000013822 -0.000002771 -0.000005093 -0.000012510 -0.000006900 0.000003639 -0.000047316 -0.000003701 -0.000002904 -0.000010260 0.000004394 -0.000003058 -0.000010101 -0.000008483 0.000006513 0.000032814 -0.000006473 -0.000012541 0.000033789 0.000036496 0.000012277 0.000013890 0.000034455 -0.000025333 -0.000004795 -0.000016974 0.000005830 -0.000013404 -0.000129846 0.000061265 0.000003481 0.000022834 0.000011637 0.000041008 -0.000045893 0.000035211 164.11979999999994 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000286968 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 164.11979999999994 0 1 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4353.inp" -scrdir="/scratch/" chk=000286968-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 000286968 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 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.001314 0.000191 0.160064 0.034625 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.709704e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 718.2077119165 154 360 154 47 47 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.702064 0.000000 3.554056 1.359089 0.000000 5.957891 1.416117 2.416871 0.000000 2.391770 2.315465 1.332944 3.623155 0.000000 7.138792 2.436795 3.691665 1.419552 4.751341 0.000000 6.294052 2.471686 2.856777 1.418968 4.189413 2.460380 0.000000 8.392038 3.729726 4.863846 2.448370 6.029562 1.410390 2.833753 0.000000 7.688541 3.747282 4.264862 2.440734 5.596852 2.822173 1.409390 2.442558 0.000000 1.272056 3.658249 2.397779 4.813303 1.490996 6.070335 5.046805 7.261189 6.433020 0.000000 8.641388 4.248229 5.102946 2.832466 6.392062 2.451687 2.458595 1.414380 1.415831 7.425589 0.000000 2.861506 2.853097 2.526423 4.267530 1.513968 5.057360 5.189542 6.447498 6.547518 2.587911 7.096148 0.000000 2.441654 4.171552 2.816450 4.986323 2.595684 6.374769 4.779402 7.367727 6.047660 1.523681 7.237971 3.978104 0.000000 7.217605 2.662420 4.019589 2.187420 4.845037 1.097782 3.455226 2.178459 3.919955 6.275936 3.445657 4.811724 6.820607 0.000000 5.640917 2.699237 2.523658 2.171665 3.798976 3.443517 1.092673 3.926276 2.189439 4.369601 3.456278 5.036053 3.861202 4.348402 0.000000 4.869912 1.029396 2.083678 2.106070 2.542345 2.599238 3.384654 4.004313 4.545391 4.021752 4.803843 2.476880 4.829143 2.377036 3.720007 0.000000 9.304975 4.604456 5.824164 3.438462 6.919815 2.169669 3.929265 1.095524 3.438626 8.217044 2.180986 7.174383 8.409107 2.498550 5.021748 4.697674 0.000000 8.156768 4.633420 4.922715 3.431355 6.244133 3.917933 2.166494 3.436559 1.095763 6.885111 2.179198 7.338357 6.265536 5.015715 2.516367 5.508127 4.346517 0.000000 3.623866 2.902221 2.897982 4.232038 2.186247 4.841967 5.275466 6.230069 6.566840 3.332096 6.984627 1.109071 4.634489 4.482434 5.259812 2.342245 6.877525 7.418471 0.000000 3.621844 2.908549 2.901363 4.240583 2.186159 4.851953 5.283639 6.241014 6.576443 3.329451 6.995483 1.109023 4.636183 4.492018 5.266107 2.349343 6.888883 7.427758 1.794869 0.000000 2.342334 3.916588 3.384184 5.332348 2.133161 6.157957 6.170238 7.545923 7.552751 2.593049 8.164734 1.101130 4.111798 5.897800 5.902285 3.576888 8.274533 8.290388 1.790517 1.790362 0.000000 9.700887 5.343054 6.175988 3.927312 7.474834 3.443851 3.449290 2.182086 2.184381 8.472764 1.094848 8.190291 8.204413 4.349831 4.362480 5.881005 2.516768 2.514798 8.063637 8.075002 9.259572 0.000000 3.167995 4.058464 2.792672 4.700234 2.889185 6.092133 4.357701 6.995180 5.558568 2.174479 6.778554 4.316279 1.104233 6.620797 3.414445 4.807634 8.049276 5.722546 5.066979 4.744108 4.591850 7.710725 0.000000 3.169162 4.041360 2.777593 4.680750 2.879240 6.071853 4.338529 6.974004 5.539054 2.174818 6.757763 4.305985 1.104171 6.601204 3.397350 4.791186 8.027740 5.704602 4.731411 5.057571 4.583810 7.689915 1.771912 0.000000 2.543594 5.256054 3.897453 6.085262 3.502349 7.475381 5.825456 8.456787 7.048843 2.148979 8.280877 4.736511 1.100705 7.911596 4.860718 5.868994 9.503601 7.178834 5.423644 5.427643 4.645988 9.222070 1.805339 1.805729 0.000000 C10H12N2O 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 0 164.11979999999994 AuxInfo=1/0/N:12,13,11,8,9,6,7,5,10,4,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1/rA:25O1NN2C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s4;s6;s7;s1s5;s8s9;s5;s10;s6;s7;s2;s8;s9;s12;s12;s12;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.0992847 0.3482922 0.2998669 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= 5253 NPrTT= 26874 LenC2= 4799 LenP2D= 16349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.94D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -571.931699670262 -571.426282889914 0.505416780347 -571.967774087161 -0.541491197247 -572.190854225086 -0.223080137925 -572.185725077865 0.005129147221 -572.206662826106 -0.020937748242 -572.215333013661 -0.008670187555 -572.215597601932 -0.000264588271 -572.215619240034 -0.000021638102 -572.215621554011 -0.000002313976 -572.215619569815 0.000001984196 -572.215619628432 -0.000000058617 -572.215619649047 -0.000000020616 -572.215619675238 -0.000000026191 -572.215619687299 -0.000000012061 -572.215619688457 -0.000000001158 -572.215619688499 -0.000000000041 -572.215619688502 -0.000000000003 -572.215619689 18 5.693745950677e+02 -2.768609816350e+03 9.088118896777e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 11935 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= 6.45D-15 1.28D-09 XBig12= 1.07D+03 2.91D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 3.76D+02 5.41D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 7.29D-01 9.55D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 3.35D-04 1.95D-03. 50 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 5.39D-08 3.07D-05. 9 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 7.76D-12 2.48D-07. 1 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 1.06D-15 3.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 360 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.202 3.554 128.024 -0.041 0.039 59.765 560.216 13.904 240.460 0.108 0.132 91.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT930.600S 2018-04-15T22:17:58.000+02:00 -18.74590 -14.07874 -14.05568 -9.98270 -9.96353 -9.94825 -9.91978 -9.91788 -9.91555 -9.91117 -9.91064 -9.90568 -9.88806 -0.96217 -0.93749 -0.81358 -0.76671 -0.69366 -0.68539 -0.66962 -0.65427 -0.59281 -0.57303 -0.54112 -0.51678 -0.48771 -0.44491 -0.43563 -0.41589 -0.40900 -0.40602 -0.39501 -0.38439 -0.37887 -0.37206 -0.35982 -0.34889 -0.32863 -0.32608 -0.32431 -0.31314 -0.30466 -0.25754 -0.25115 -0.23616 -0.19628 -0.19244 -0.09823 -0.04724 -0.02931 0.01126 0.03428 0.08839 0.09585 0.09811 0.10606 0.11795 0.12567 0.13607 0.13831 0.14654 0.15259 0.16264 0.17066 0.17220 0.18257 0.18870 0.19536 0.20349 0.21399 0.23814 0.24425 0.25506 0.26325 0.26924 0.27274 0.28118 0.30466 0.31255 0.31519 0.32185 0.32511 0.33475 0.35522 0.35974 0.36012 0.36543 0.38006 0.38557 0.38612 0.39273 0.40173 0.40781 0.42365 0.43244 0.45171 0.46430 0.46537 0.47486 0.48954 0.51461 0.53182 0.56593 0.58146 0.59337 0.61183 0.61293 0.62720 0.63852 0.64845 0.68657 0.73999 0.76320 0.78433 0.80976 0.83584 0.86740 0.88029 0.90022 0.91700 0.95226 0.96351 0.98489 0.99428 1.01048 1.05146 1.05359 1.06853 1.09696 1.10329 1.13313 1.15510 1.17036 1.24442 1.26306 1.28114 1.31746 1.40936 1.46947 1.52525 1.66905 22.26484 22.38024 22.52934 22.54791 22.56906 22.62404 22.62945 22.63665 22.66385 22.75973 31.45431 31.54001 41.54556 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 N N C C C C C C C C C C H H H H H H H H H H H H -0.240643 -0.436060 0.028552 0.471299 0.019163 -0.415716 -0.362241 -0.189683 -0.189989 0.147666 -0.259831 -0.793927 -0.745931 0.220198 0.272232 0.303200 0.227094 0.227607 0.227618 0.228143 0.301185 0.231093 0.241392 0.241697 0.245881 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 N C C C C C C C C C C -0.240643 -0.132860 0.028552 0.471299 0.019163 -0.195518 -0.090009 0.037411 0.037618 0.147666 -0.028738 -0.036981 -0.016961 0.00000 1.57091064e+00 -6.13537571e-01 9.15499003e-04 2.56201890e+02 3.55402110e+00 1.28023928e+02 -4.06246025e-02 3.92331651e-02 5.97648995e+01 -17.3503 -9.4333 0.0001 0.0005 0.0009 8.1425 18.0467 46.3682 61.2383 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 -4.2061 46.3307 61.2372 74.9327 106.2039 178.1517 204.1412 214.5696 243.4539 282.4471 346.4761 407.0074 408.0854 446.1031 510.3075 541.1360 546.7101 593.5573 614.4164 620.6255 648.3101 695.4182 753.1152 763.3079 834.8987 861.9930 906.5798 937.7429 969.5909 981.7117 984.0359 992.2596 1010.4890 1020.0862 1041.2164 1082.2283 1112.6875 1165.2357 1170.9167 1178.4166 1259.5281 1309.5705 1340.7538 1369.9255 1378.8378 1386.9386 1432.1717 1441.2115 1448.2601 1455.2982 1483.5733 1486.8263 1512.1337 1543.1259 1579.2712 1603.7423 1614.7571 2956.1808 3000.2904 3028.2881 3088.7884 3103.8967 3114.2483 3129.2697 3134.2106 3145.7958 3166.4950 3183.3802 3413.0303 1.0413 3.3315 5.9497 4.5373 3.9690 1.1561 3.4225 3.9762 3.7941 3.6848 4.6843 2.9013 3.3853 2.1920 2.9824 4.4411 6.2634 2.4055 6.4584 4.6941 1.6649 1.9220 3.7758 1.7157 1.2579 3.6605 1.4401 2.3293 1.3588 2.4943 3.5052 1.3122 1.5209 2.1069 1.6964 1.5641 2.5446 4.7078 1.0646 1.1104 2.9169 1.5026 2.3801 1.2912 1.3890 4.5163 1.8182 1.1040 1.0501 1.2990 2.2425 1.0462 2.2509 4.6281 6.9228 4.9324 6.1581 1.0390 1.0357 1.0977 1.0965 1.0949 1.0883 1.1018 1.0867 1.0931 1.0984 1.0961 1.0744 0.0000 0.0042 0.0131 0.0150 0.0264 0.0216 0.0840 0.1079 0.1325 0.1732 0.3313 0.2832 0.3322 0.2570 0.4576 0.7662 1.1030 0.4993 1.4365 1.0653 0.4123 0.5476 1.2618 0.5890 0.5166 1.6025 0.6974 1.2068 0.7526 1.4163 1.9998 0.7612 0.9150 1.2917 1.0836 1.0794 1.8562 3.7661 0.8600 0.9085 2.7264 1.5183 2.5209 1.4277 1.5558 5.1186 2.1973 1.3510 1.2977 1.6209 2.9081 1.3626 3.0324 6.4931 10.1729 7.4744 9.4604 5.3499 5.4928 5.9310 6.1635 6.2150 6.2187 6.3566 6.2896 6.3735 6.4888 6.5445 7.3738 2.1368 0.0030 1.0841 1.2711 7.8693 1.8178 0.2966 12.1789 0.5795 1.5102 4.7037 0.0486 0.8974 22.9027 15.4226 11.0357 5.7966 3.3647 0.3801 4.8808 41.3771 54.4533 21.5942 81.9357 0.0859 3.3832 8.8300 39.9491 0.0073 15.4008 5.8059 1.1311 6.9693 3.5797 0.4120 13.2323 46.8984 160.2082 4.5447 6.2911 357.8791 21.7063 96.4318 69.4197 56.9136 10.6131 0.0093 44.0358 18.2570 49.8794 93.0273 19.8279 17.1050 450.4330 44.9684 3.7479 79.6755 21.4083 2.8758 21.8474 11.7413 1.8596 13.3026 20.4196 0.3881 27.0335 30.2900 3.9319 1.9630 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.50 -0.05 -0.36 -0.49 0.04 -0.37 0.00 0.00 0.48 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.21 0.00 0.00 0.33 0.00 0.00 -0.34 0.00 0.00 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