Gaussian 09 GINC-KIMIK2104 CBGUSER 000146978 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11919999999992 0 1 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19087.inp" -scrdir="/scratch/" chk=000146978.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000146978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 12 13 13 14 4 4 6 14 8 6 8 9 7 10 12 13 11 15 11 16 17 18 19 20 14 21 22 1.2521 1.2522 1.3464 1.3528 1.4255 1.4106 1.4013 1.4052 1.3923 1.3971 1.4976 1.3873 1.3919 1.0754 1.3892 1.0868 1.0862 1.0954 1.0951 1.0952 1.3801 1.0846 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 2 6 6 8 3 3 5 6 6 10 4 4 5 5 5 11 7 7 11 9 9 10 7 7 7 18 18 19 8 8 14 3 3 13 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 14 14 14 14 2 8 8 8 9 9 5 7 7 10 12 12 5 13 13 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 14 21 21 13 22 22 118.2102 122.4666 118.7689 118.7645 118.0834 120.3292 121.5874 121.8527 120.09 118.0573 121.6211 120.3536 118.0252 122.269 117.5287 120.2023 120.4025 129.7285 109.869 120.0135 120.9558 119.0307 119.5764 120.4116 120.012 112.0347 110.3605 110.3547 107.3482 107.3622 109.2669 117.5366 123.7098 118.7536 124.1148 115.0231 120.8621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 1 1 2 2 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 12 12 6 6 6 10 10 10 4 4 5 5 5 5 15 15 7 7 16 16 8 8 21 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 6 6 14 14 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 5 7 13 22 5 13 5 13 3 7 3 7 4 13 4 13 11 15 11 15 10 12 10 12 11 16 11 16 18 19 20 18 19 20 14 21 14 21 10 17 10 17 9 17 9 17 3 22 3 22 0.0101 -179.9909 -0.0099 179.9905 -179.9737 -0.0066 0.0187 179.9858 -0.0055 179.9954 179.9856 -0.0135 179.9665 0.0003 -0.0245 -179.9907 -0.0003 179.9773 179.9905 -0.032 -179.9854 0.0639 0.0137 -179.937 0.0001 -179.989 179.9519 -0.0372 -179.8763 -60.3178 60.5515 0.1713 119.7297 -119.4009 -179.9677 0.0298 0.0002 179.9976 0.0143 179.9878 -179.9674 0.0061 -0.0142 -179.9878 179.9751 0.0015 0.0048 -179.9956 -179.9928 0.0069 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 26424 LenC2= 4733 LenP2D= 16784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.28D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00798 0.01355 0.01355 0.01602 0.01916 0.02043 0.02059 0.02103 0.02122 0.02150 0.02182 0.02189 0.02214 0.02240 0.02300 0.02339 0.02343 0.07192 0.07261 0.12815 0.15943 0.16000 0.16000 0.16000 0.16004 0.16009 0.16111 0.22099 0.22382 0.22923 0.24107 0.24601 0.24966 0.24991 0.25402 0.28882 0.32686 0.34080 0.34225 0.34252 0.34936 0.35192 0.35292 0.35399 0.36115 0.36500 0.40638 0.41257 0.42472 0.43841 0.45544 0.46259 0.46692 0.47392 0.50285 0.53081 0.54135 0.67477 0.77751 0.82438 RFO step: Lambda=-5.01082877D-06. 1 2 0.00110793 0.00000080 0.00000073 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.44320 2.43926 2.61858 2.54386 2.82755 2.77201 2.73062 2.70644 2.73416 2.64421 2.85852 2.64196 2.64041 2.05713 2.69408 2.07045 2.07024 2.08471 2.08632 2.08640 2.68694 2.06330 2.06974 2.06935 2.14375 2.05323 2.08621 2.00559 2.06536 2.21224 2.14983 2.02944 2.10391 2.06715 2.09095 2.12508 2.15537 2.01300 2.11482 2.09281 2.08842 2.10196 2.11450 2.08244 2.08625 2.12264 2.07766 2.08289 1.93403 1.93784 1.93774 1.90186 1.90167 1.84830 2.07463 2.09261 2.11595 2.15216 2.03661 2.09442 0.00000 -3.14158 -0.00001 -3.14159 -3.14152 0.00006 0.00017 -3.14144 0.00002 -3.14159 -3.14157 0.00001 3.14154 -0.00003 -0.00006 3.14155 -0.00002 3.14154 3.14158 -0.00004 3.14159 0.00014 0.00001 -3.14143 -0.00003 3.14158 3.14141 -0.00017 -3.13979 -1.02368 1.02760 0.00195 2.11806 -2.11384 -3.14155 0.00001 0.00003 3.14159 0.00000 -3.14159 -3.14156 0.00003 0.00002 -3.14157 -3.14158 0.00001 0.00000 3.14158 -3.14157 0.00001 -0.00065 -0.00015 0.00005 0.00009 0.00012 -0.00050 -0.00056 0.00038 0.00009 -0.00002 -0.00003 0.00030 -0.00013 0.00012 0.00033 0.00002 -0.00002 -0.00005 0.00005 0.00004 0.00004 -0.00004 0.00003 0.00012 0.00075 -0.00018 -0.00057 0.00018 0.00022 -0.00039 -0.00011 0.00010 0.00000 -0.00006 0.00012 -0.00007 -0.00036 0.00020 0.00016 -0.00017 -0.00009 0.00026 0.00007 0.00001 -0.00008 -0.00007 0.00015 -0.00008 0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00004 -0.00025 0.00006 0.00018 -0.00011 0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 -0.00013 -0.00007 -0.00009 0.00000 -0.00038 -0.00033 0.00009 -0.00010 -0.00010 -0.00014 -0.00018 -0.00030 -0.00008 -0.00018 -0.00001 -0.00004 -0.00008 -0.00003 -0.00003 -0.00009 -0.00007 -0.00004 -0.00002 -0.00042 0.00024 0.00018 -0.00012 0.00009 0.00003 0.00006 0.00000 -0.00006 -0.00004 0.00002 0.00002 -0.00025 -0.00003 0.00028 -0.00001 -0.00045 0.00046 0.00013 0.00003 -0.00017 -0.00011 0.00021 -0.00010 0.00014 -0.00006 -0.00006 0.00005 0.00005 -0.00013 -0.00021 -0.00007 0.00028 0.00000 0.00003 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00013 -0.00001 0.00011 -0.00013 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 -0.00078 -0.00011 0.00014 0.00013 0.00053 -0.00110 -0.00093 0.00113 0.00029 -0.00011 -0.00006 0.00063 -0.00024 0.00025 0.00079 0.00009 -0.00005 -0.00016 0.00017 0.00016 0.00020 -0.00007 0.00011 0.00060 0.00296 -0.00139 -0.00156 0.00022 0.00058 -0.00080 -0.00041 0.00027 0.00014 -0.00039 0.00054 -0.00016 -0.00039 -0.00030 0.00069 -0.00064 -0.00096 0.00160 0.00037 0.00006 -0.00043 -0.00006 0.00080 -0.00074 0.00028 0.00018 0.00019 -0.00018 -0.00016 -0.00036 -0.00080 -0.00012 0.00091 -0.00030 -0.00005 0.00035 0.00000 0.00000 -0.00001 0.00001 0.00033 0.00034 -0.00032 -0.00031 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00006 0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00004 -0.00021 -0.00012 -0.00033 -0.00027 -0.00018 -0.00039 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00099 -0.00025 0.00007 0.00004 0.00053 -0.00149 -0.00126 0.00122 0.00018 -0.00022 -0.00020 0.00046 -0.00054 0.00017 0.00061 0.00008 -0.00010 -0.00024 0.00014 0.00013 0.00010 -0.00014 0.00007 0.00059 0.00253 -0.00115 -0.00139 0.00010 0.00067 -0.00077 -0.00035 0.00027 0.00008 -0.00043 0.00056 -0.00013 -0.00065 -0.00032 0.00097 -0.00065 -0.00141 0.00206 0.00050 0.00010 -0.00060 -0.00017 0.00101 -0.00084 0.00043 0.00012 0.00014 -0.00013 -0.00011 -0.00049 -0.00100 -0.00019 0.00119 -0.00031 -0.00002 0.00033 0.00000 0.00000 -0.00001 0.00001 0.00033 0.00034 -0.00032 -0.00031 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00022 -0.00002 -0.00046 -0.00028 -0.00008 -0.00052 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 2.44221 2.43901 2.61865 2.54390 2.82808 2.77052 2.72936 2.70766 2.73434 2.64399 2.85832 2.64241 2.63987 2.05730 2.69470 2.07053 2.07014 2.08447 2.08645 2.08652 2.68704 2.06316 2.06981 2.06993 2.14628 2.05208 2.08482 2.00569 2.06603 2.21147 2.14948 2.02971 2.10399 2.06672 2.09151 2.12495 2.15473 2.01267 2.11578 2.09216 2.08702 2.10401 2.11500 2.08254 2.08565 2.12247 2.07866 2.08205 1.93445 1.93796 1.93787 1.90173 1.90155 1.84782 2.07363 2.09242 2.11714 2.15185 2.03659 2.09475 -0.00001 -3.14158 -0.00001 -3.14158 -3.14119 0.00040 -0.00015 3.14144 0.00002 -3.14159 -3.14156 0.00001 3.14157 -0.00002 -0.00003 3.14156 -0.00002 3.14157 3.14158 -0.00001 3.14159 0.00008 0.00002 -3.14149 -0.00003 3.14156 3.14147 -0.00012 -3.14001 -1.02370 1.02714 0.00167 2.11798 -2.11436 -3.14159 0.00000 0.00000 3.14158 0.00000 -3.14158 -3.14159 0.00002 0.00002 -3.14158 -3.14157 0.00001 0.00001 3.14158 -3.14157 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000749 0.000168 0.007166 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.365464e-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 1 2 3 3 4 5 5 5 6 7 7 8 9 9 10 10 11 12 12 12 13 13 14 4 4 6 14 8 6 8 9 7 10 12 13 11 15 11 16 17 18 19 20 14 21 22 1.2929 1.2908 1.3857 1.3462 1.4963 1.4669 1.445 1.4322 1.4469 1.3993 1.5127 1.3981 1.3972 1.0886 1.4256 1.0956 1.0955 1.1032 1.104 1.1041 1.4219 1.0919 1.0953 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0 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 6 1 1 2 6 6 8 3 3 5 6 6 10 4 4 5 5 5 11 7 7 11 9 9 10 7 7 7 18 18 19 8 8 14 3 3 13 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 14 14 14 14 2 8 8 8 9 9 5 7 7 10 12 12 5 13 13 11 15 15 11 16 16 10 17 17 18 19 20 19 20 20 14 21 21 13 22 22 118.5647 122.8277 117.6412 119.5311 114.9119 118.3362 126.7519 123.1763 116.2782 120.5454 118.4392 119.8024 121.7584 123.4938 115.3362 121.17 119.909 119.6578 120.4333 121.1517 119.3152 119.5331 121.6184 119.0409 119.3406 110.8115 111.03 111.0241 108.9686 108.9574 105.9 118.8676 119.8975 121.2349 123.3094 116.6891 120.0015 -DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 14 14 6 6 1 1 2 2 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 12 12 6 6 6 10 10 10 4 4 5 5 5 5 15 15 7 7 16 16 8 8 21 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 6 6 14 14 8 8 8 8 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 5 7 13 22 5 13 5 13 3 7 3 7 4 13 4 13 11 15 11 15 10 12 10 12 11 16 11 16 18 19 20 18 19 20 14 21 14 21 10 17 10 17 9 17 9 17 3 22 3 -0.0002 -179.9992 -0.0004 -179.9997 -179.9957 0.0034 0.0098 180.0089 0.0012 -179.9997 -179.9984 0.0006 179.9972 -0.0019 -0.0032 179.9978 -0.0012 179.9972 179.9992 -0.0025 179.9999 0.0082 0.0008 -179.9909 -0.0018 179.999 179.9898 -0.0095 -179.8967 -58.6526 58.8772 0.1119 121.356 -121.1142 -179.9977 0.0008 0.0015 179.9999 0.0003 -179.9997 -179.998 0.002 0.0013 -179.9988 -179.9995 0.0005 -0.0003 179.9991 -179.9987 -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 0 180.11919999999992 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13267 0.85889 0.98518 0.92140 1.00515 1.27437 1.04336 0.23436 0.37666 0.35991 1.13265 0.85888 0.98391 0.92123 1.39127 0.90366 1.03738 0.43604 0.16412 0.36932 1.15973 0.83027 0.89037 0.74253 1.10619 1.02661 0.80169 0.13438 0.02037 0.26672 1.15951 0.83050 0.89682 0.58477 1.00848 0.97846 0.98762 0.13357 0.08132 0.30201 1.17422 0.81370 0.75821 0.38576 0.92292 0.95257 0.79413 -0.12158 -0.09179 0.20371 1.17422 0.81367 0.76588 0.35793 0.95859 0.88410 0.80930 0.04496 0.13883 0.21812 1.17436 0.81385 0.76282 0.34774 0.92258 0.93582 0.74436 -0.19279 -0.15541 0.18814 1.17427 0.81380 0.76762 0.32174 0.86422 0.92164 0.83669 -0.07731 -0.08551 0.21177 1.17430 0.81395 0.75278 0.54702 0.96721 0.93148 0.74923 0.08721 0.06840 0.22796 1.17437 0.81398 0.75602 0.54066 0.95015 0.92791 0.75368 0.20518 0.07118 0.23558 1.17439 0.81398 0.75749 0.53913 0.93829 0.95451 0.72736 -0.01506 0.15390 0.23406 1.17414 0.81428 0.72566 0.71467 0.88438 0.93141 0.93860 0.17753 0.19700 0.23996 1.17431 0.81397 0.75672 0.54495 0.97777 0.93036 0.74217 0.12725 0.00431 0.20435 1.17436 0.81407 0.76881 0.49051 0.88213 0.97532 0.75562 0.13739 0.16182 0.21795 0.51238 0.18098 0.51988 0.22979 0.52017 0.23549 0.51579 0.26558 0.50981 0.24581 0.50982 0.24590 0.50825 0.20155 0.51959 0.22100 -3.3811 0.6315 -0.0027 3.4396 -87.8196 -74.6021 -80.9582 10.7685 0.0010 0.0006 -6.6930 6.5246 0.1685 10.7685 0.0010 0.0006 -66.9233 -3.4383 -0.0039 6.1052 4.1549 -0.0139 11.4214 1.2537 -0.0029 0.0054 -2330.1494 -964.0493 -88.1062 65.0848 -0.0490 85.3955 0.0277 0.0208 -0.0097 -543.9762 -377.5885 -206.2222 -0.0128 -0.0157 -13.1320 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11919999999992 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268733 0.000000 4.997253 5.150164 0.000000 1.292888 1.290800 4.329529 0.000000 3.727809 2.931060 2.509282 2.590965 0.000000 4.838715 4.382516 1.385691 3.871835 1.466885 0.000000 6.182523 5.384350 2.405989 5.112261 2.530298 1.446854 0.000000 2.388594 2.410179 2.837825 1.496278 1.444980 2.454667 3.799631 0.000000 4.413907 2.833126 3.781129 3.129253 1.432184 2.489421 2.882022 2.572094 0.000000 6.556235 5.276847 3.681043 5.345442 2.858908 2.445315 1.399256 4.298100 2.464427 0.000000 5.802656 4.177163 4.210488 4.522813 2.449296 2.826264 2.460545 3.817432 1.397246 1.425648 0.000000 7.389902 6.826346 2.813027 6.425968 3.911971 2.560676 1.512665 5.012798 4.394656 2.544440 3.857894 0.000000 2.696956 3.626771 2.436405 2.446178 2.476640 2.789704 4.235357 1.398063 3.827143 5.087455 4.920728 5.120911 0.000000 4.118675 4.831571 1.346153 3.764551 2.832427 2.348641 3.643766 2.428107 4.259805 4.791984 5.033094 4.157267 1.421865 0.000000 4.109112 2.121632 4.682559 2.837609 2.186108 3.481084 3.970481 2.843340 1.088587 3.450006 2.162920 5.483140 4.227555 4.944458 0.000000 7.643101 6.278833 4.561533 6.420428 3.954259 3.442569 2.158601 5.393691 3.445784 1.095635 2.184669 2.751828 6.153307 5.759297 4.339955 0.000000 6.487032 4.602128 5.305575 5.194305 3.438453 3.921718 3.442288 4.717249 2.153738 2.182483 1.095522 4.725772 5.911520 6.110590 2.480531 2.502522 0.000000 8.309366 7.532979 3.903119 7.271734 4.695574 3.480362 2.165861 5.920786 4.901238 2.645857 4.069199 1.103181 6.156271 5.249178 5.966960 2.388679 4.741194 0.000000 7.507678 7.146175 2.776398 6.636407 4.252866 2.863255 2.169249 5.192952 4.897986 3.278899 4.502681 1.104031 5.118503 4.036197 5.967978 3.529558 5.401398 1.796575 0.000000 7.509417 7.146818 2.779437 6.637716 4.253738 2.864697 2.169208 5.194532 4.897784 3.277516 4.501573 1.104074 5.120944 4.039280 5.967730 3.527367 5.399814 1.796484 1.762311 0.000000 2.307116 3.902134 3.417009 2.614285 3.464430 3.881294 5.326406 2.160664 4.725543 6.161963 5.910505 6.170503 1.091853 2.196339 4.955450 7.234562 6.857508 7.221648 6.112686 6.115280 0.000000 4.752163 5.783369 2.082345 4.631590 3.927576 3.327747 4.488232 3.422654 5.353956 5.734788 6.087392 4.712965 2.186017 1.095259 6.031644 6.642217 7.172928 5.814900 4.445187 4.448740 2.535741 0.000000 1.2830435 0.5501704 0.3859779 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 26424 LenC2= 4715 LenP2D= 16597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.87D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.552464430733 -644.639245691792 -0.086781261060 -644.668095163390 -0.028849471598 -642.810067289342 1.858027874048 -644.422472276426 -1.612404987083 -644.771438437730 -0.348966161304 -644.758592011258 0.012846426472 -644.819049318616 -0.060457307358 -644.875030947896 -0.055981629280 -644.885562840171 -0.010531892274 -644.886463370271 -0.000900530101 -644.886570733078 -0.000107362807 -644.886581893049 -0.000011159970 -644.886583255760 -0.000001362711 -644.886775450786 -0.000192195026 -644.886775702895 -0.000000252109 -644.886775487071 0.000000215824 -644.886775704747 -0.000000217676 -644.886775753390 -0.000000048643 -644.886775754536 -0.000000001146 -644.886775754893 -0.000000000358 -644.886775754938 -0.000000000045 -644.886775754967 -0.000000000029 -644.886775755 23 6.431904603275e+02 -3.197487969833e+03 1.063042218297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33023628e+00 2.48440104e-01 -1.04462397e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.046374621 0.030304555 0.000005684 0.010170525 -0.049702275 -0.000000998 0.000541371 0.033560255 -0.000012759 -0.003382103 0.000975387 -0.000007891 0.024458831 -0.031995502 0.000001695 0.006949539 -0.004161502 0.000016993 -0.050266519 -0.012576318 -0.000044116 -0.001560836 0.027072782 0.000022653 -0.025399432 -0.038750920 -0.000015476 -0.012414778 0.010443117 0.000021953 0.008175124 -0.002605549 -0.000018574 -0.004523148 0.002774290 0.000084960 0.021019724 -0.002665708 -0.000021839 -0.034044395 0.017687936 0.000004857 0.014770391 0.009169184 0.000004721 -0.007000258 0.002003604 0.000003648 0.001141963 -0.006051938 0.000007807 -0.002882642 -0.005035300 -0.000009538 -0.000182101 0.007955068 0.001599334 -0.000200142 0.007936009 -0.001651946 0.006647669 -0.003303379 0.000001480 0.001606596 0.006966205 0.000007353 0.050266519 0.016042918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -644.916085349322 -644.916136855871 -0.000051506549 -644.916113402387 0.000023453484 -644.916137006742 -0.000023604356 -644.916138972778 -0.000001966036 -644.916144512741 -0.000005539962 -644.916144547131 -0.000000034390 -644.916144555034 -0.000000007903 -644.916144557183 -0.000000002150 -644.916144557206 -0.000000000023 -644.916144557221 -0.000000000015 -644.916144557 11 6.419473958675e+02 -3.153177648702e+03 1.041691278804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017035. IVT= 93786 IEndB= 93786 NGot= 2818572288 MDV= 2743490122 LenX= 2743490122 LenY= 2743465345 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810821 -18.808938 -14.221932 -14.027665 -9.996759 -9.969431 -9.964845 -9.960993 -9.949165 -9.940219 -9.931819 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0.810124 0.855054 0.873942 0.902084 0.925257 0.938403 0.966449 0.973484 0.992167 1.019624 1.064736 1.068496 1.107270 1.142457 1.154801 1.180346 1.191435 1.294707 1.327663 1.342633 1.377666 1.424644 1.474114 1.547260 1.748232 22.251088 22.464089 22.521038 22.551340 22.602367 22.633650 22.644746 22.681608 22.701426 22.762659 31.330391 31.519752 41.441091 41.545361 29.116455 29.116736 22.047073 22.045325 15.954478 15.953530 15.954508 15.953800 15.952879 15.954967 15.955141 15.954456 15.953827 15.955683 2.497519 2.820567 1.810924 1.738485 1.642678 1.630640 1.687400 2.043849 1.502363 1.601157 1.613723 1.945691 1.991350 1.459139 1.506208 1.701500 2.220056 1.584997 1.380379 1.479884 1.020865 1.455039 1.323382 1.042571 1.204670 1.467334 1.434960 1.084013 1.365671 2.422005 2.376133 1.221464 2.533666 1.304719 1.989840 2.311045 1.941259 1.479989 1.668512 1.740345 3.055221 1.288636 1.172943 1.961616 1.829149 1.222556 1.694466 1.579506 1.488521 1.308797 1.632847 0.864851 2.076775 1.653767 1.729472 1.566969 1.504056 1.360676 1.368361 1.421141 1.384907 1.464374 1.969760 1.296586 2.045256 1.379873 1.441666 1.581382 2.056790 1.450977 2.365762 2.102527 1.388874 1.548149 2.472262 2.387055 1.802343 2.034261 1.537836 1.498222 2.299053 1.696456 2.381294 2.724159 1.573517 2.298292 2.496373 2.655313 1.972142 2.749718 2.120831 2.413269 3.421320 1.963724 2.043797 2.637949 2.556309 2.594933 2.370420 2.298263 2.103379 2.344168 2.314803 2.297910 2.822354 2.806206 2.629666 2.839868 2.968483 2.847886 2.943048 2.665833 2.829384 2.815108 2.522625 2.774570 2.814856 2.885283 2.719998 2.826321 2.844668 2.883333 3.417956 3.540311 2.969465 3.752800 4.817493 5.322321 57.412390 57.406812 57.405987 57.410839 57.403682 57.397433 57.398631 57.397014 57.390373 57.380784 80.066877 80.069416 105.851667 105.838180 6.419473958675D+02 PT615.700S 2017-07-20T11:14:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C H H H H H H H H -0.191937 -0.198475 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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|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 -18.81082 -18.80894 -14.22193 -14.02766 -9.99676 -9.96943 -9.96485 -9.96099 -9.94916 -9.94022 -9.93182 -9.92731 -9.92422 -9.89868 -1.11973 -0.96305 -0.89641 -0.80182 -0.78966 -0.71888 -0.71096 -0.67415 -0.63652 -0.60049 -0.58667 -0.53736 -0.49801 -0.49153 -0.48674 -0.47831 -0.45150 -0.44310 -0.43043 -0.40747 -0.40079 -0.39512 -0.38233 -0.36671 -0.35513 -0.33211 -0.32713 -0.32563 -0.29884 -0.27850 -0.26627 -0.25666 -0.24800 -0.22817 -0.22800 -0.15537 -0.09243 -0.07618 -0.03404 0.01802 0.04211 0.08330 0.10216 0.10326 0.10845 0.12181 0.12692 0.13144 0.14211 0.14719 0.15661 0.17027 0.17415 0.18773 0.20553 0.21195 0.22356 0.23060 0.23082 0.24102 0.25302 0.26409 0.26651 0.27739 0.28951 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1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13277 0.85882 0.99146 0.93382 1.02339 1.22025 1.04124 0.26560 0.36461 0.36997 1.13275 0.85882 0.99078 0.93206 1.38126 0.87284 1.03542 0.44987 0.17468 0.37390 1.15979 0.83023 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0.51178 0.27466 0.50532 0.24682 0.50532 0.24692 0.50398 0.21099 0.51476 0.23278 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 O O N N C C C C C C C C C C H H H H H H H H -0.201916 -0.202389 0.007149 0.030097 0.283735 -0.211304 0.448777 0.261165 -0.370753 -0.420133 -0.226414 -0.785284 -0.278768 -0.364325 0.303027 0.244619 0.236063 0.213556 0.247855 0.247759 0.285025 0.252458 0.00000 -1.44853507e+00 2.58115364e-01 -2.59635127e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6818 0.6561 -0.0007 3.7398 -88.1967 -74.2587 -82.0141 9.9116 0.0013 -0.0006 -6.7069 7.2312 -0.5243 9.9116 0.0013 -0.0006 -79.7458 1.0142 0.0187 1.9013 4.6049 -0.0001 10.8148 2.2256 0.0101 0.0013 -2501.1781 -988.7171 -90.1105 59.2243 -0.0516 79.3065 0.0267 -0.0257 0.0103 -575.3541 -407.1320 -213.1372 -0.0143 -0.0241 -14.3152 0 -644.9161446 7.708E-9 2.969E-4 -4.9864056,5.3761967,-0.3897912,7.3690451,0.0009436,-0.0004532 C01 [X(C10H8N2O2)] -1.4485351 0.2581154 -0.0002596 @ -0.000748432 -0.000038732 0.000003968 -0.000541295 0.000140463 0.000003867 0.000087978 -0.000082982 -0.000000209 0.001367873 -0.000220779 -0.000011866 -0.000082117 0.001013904 0.000001003 0.000349652 -0.000356914 -0.000001266 -0.000093936 0.000053583 -0.000003560 -0.000687965 -0.000447007 0.000003264 -0.000100891 -0.000596978 -0.000001210 -0.000201618 0.000299576 0.000003184 0.000420518 -0.000155932 0.000000186 -0.000005837 -0.000219523 -0.000002751 0.000211354 0.000414148 0.000000914 -0.000007137 0.000034888 -0.000001244 0.000200807 0.000056523 0.000001086 -0.000005198 -0.000044933 -0.000000053 -0.000105824 0.000039102 0.000000090 0.000027192 0.000059956 -0.000000780 -0.000023604 0.000045258 0.000026857 -0.000021020 0.000046824 -0.000021782 -0.000009830 -0.000073160 0.000000230 -0.000030670 0.000032714 0.000000071 180.11919999999992 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000146978 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.11919999999992 0 1 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24179.inp" -scrdir="/scratch/" chk=000146978-Freq.chk nprocshared=4 mem=3GB #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 000146978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001366 0.000296 0.005006 0.001418 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.071174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.6228013213 156 368 156 49 49 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 22 22 22 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268733 0.000000 4.997253 5.150164 0.000000 1.292888 1.290799 4.329529 0.000000 3.727808 2.931060 2.509282 2.590966 0.000000 4.838715 4.382516 1.385692 3.871835 1.466885 0.000000 6.182523 5.384349 2.405990 5.112262 2.530298 1.446855 0.000000 2.388594 2.410178 2.837826 1.496278 1.444980 2.454667 3.799632 0.000000 4.413906 2.833126 3.781129 3.129253 1.432184 2.489421 2.882023 2.572094 0.000000 6.556235 5.276847 3.681044 5.345442 2.858909 2.445315 1.399257 4.298101 2.464428 0.000000 5.802657 4.177163 4.210489 4.522813 2.449297 2.826265 2.460545 3.817433 1.397247 1.425648 0.000000 7.389902 6.826345 2.813027 6.425969 3.911971 2.560676 1.512665 5.012798 4.394656 2.544440 3.857894 0.000000 2.696956 3.626771 2.436405 2.446178 2.476640 2.789704 4.235358 1.398063 3.827143 5.087456 4.920729 5.120911 0.000000 4.118675 4.831571 1.346154 3.764551 2.832427 2.348641 3.643767 2.428108 4.259806 4.791985 5.033095 4.157267 1.421866 0.000000 4.109112 2.121632 4.682560 2.837609 2.186109 3.481085 3.970481 2.843341 1.088587 3.450007 2.162920 5.483141 4.227555 4.944459 0.000000 7.643102 6.278834 4.561533 6.420429 3.954259 3.442570 2.158601 5.393692 3.445784 1.095635 2.184669 2.751828 6.153307 5.759298 4.339956 0.000000 6.487032 4.602129 5.305576 5.194306 3.438453 3.921718 3.442287 4.717249 2.153739 2.182482 1.095521 4.725772 5.911520 6.110590 2.480532 2.502522 0.000000 8.309366 7.532978 3.903119 7.271734 4.695574 3.480362 2.165861 5.920787 4.901239 2.645857 4.069199 1.103181 6.156271 5.249179 5.966960 2.388679 4.741194 0.000000 7.507678 7.146175 2.776399 6.636408 4.252867 2.863255 2.169249 5.192953 4.897987 3.278899 4.502681 1.104032 5.118503 4.036198 5.967979 3.529558 5.401398 1.796574 0.000000 7.509417 7.146817 2.779436 6.637716 4.253738 2.864697 2.169208 5.194532 4.897784 3.277517 4.501573 1.104073 5.120944 4.039279 5.967731 3.527367 5.399814 1.796484 1.762311 0.000000 2.307116 3.902134 3.417010 2.614285 3.464430 3.881294 5.326407 2.160665 4.725544 6.161964 5.910506 6.170503 1.091854 2.196339 4.955451 7.234563 6.857509 7.221649 6.112687 6.115280 0.000000 4.752163 5.783368 2.082345 4.631591 3.927576 3.327747 4.488233 3.422654 5.353957 5.734789 6.087393 4.712965 2.186017 1.095259 6.031645 6.642217 7.172928 5.814901 4.445188 4.448739 2.535741 0.000000 C10H8N2O2 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 0 180.11919999999992 AuxInfo=1/0/N:12,11,10,9,13,14,7,5,8,6,3,4,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:22O1O1N2NC3C3C3C3C3C3C3CC3C3HHHHHHHH/rB:;;s1s2;;s3s5;s6;s4s5;s5;s7;s9s10;s7;s8;s3s13;s9;s10;s11;s12;s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2830433 0.5501704 0.3859779 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= 26424 LenC2= 4715 LenP2D= 16597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.87D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -644.571263916153 -644.648272221765 -0.077008305612 -644.710290552313 -0.062018330548 -642.471730320628 2.238560231686 -644.462402537981 -1.990672217354 -644.795905503250 -0.333502965269 -644.764874471008 0.031031032242 -644.785786778831 -0.020912307822 -644.908354699261 -0.122567920430 -644.914323542582 -0.005968843320 -644.915918692469 -0.001595149888 -644.916045558055 -0.000126865585 -644.916061949574 -0.000016391520 -644.916063634095 -0.000001684521 -644.916142166737 -0.000078532642 -644.916142268683 -0.000000101946 -644.916142214750 0.000000053933 -644.916142287151 -0.000000072401 -644.916142392730 -0.000000105579 -644.916142396371 -0.000000003641 -644.916142396538 -0.000000000167 -644.916142396577 -0.000000000039 -644.916142396587 -0.000000000010 -644.916142397 23 6.419474164179e+02 -3.153177665197e+03 1.041691305061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929930. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.60D-15 1.45D-09 XBig12= 7.75D+02 1.99D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.60D-15 1.45D-09 XBig12= 4.29D+02 4.54D+00. 66 vectors produced by pass 2 Test12= 7.60D-15 1.45D-09 XBig12= 1.48D+00 1.35D-01. 66 vectors produced by pass 3 Test12= 7.60D-15 1.45D-09 XBig12= 1.86D-03 4.32D-03. 53 vectors produced by pass 4 Test12= 7.60D-15 1.45D-09 XBig12= 2.72D-07 6.20D-05. 15 vectors produced by pass 5 Test12= 7.60D-15 1.45D-09 XBig12= 2.62D-11 7.21D-07. 2 vectors produced by pass 6 Test12= 7.60D-15 1.45D-09 XBig12= 4.19D-15 8.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.993 -13.722 162.894 0.009 0.005 54.108 432.277 -54.042 432.063 0.020 0.009 82.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT893.100S 2017-07-20T11:19:11.000+02:00 -18.81082 -18.80894 -14.22193 -14.02766 -9.99676 -9.96943 -9.96485 -9.96099 -9.94917 -9.94022 -9.93182 -9.92731 -9.92422 -9.89868 -1.11973 -0.96305 -0.89641 -0.80182 -0.78966 -0.71888 -0.71096 -0.67415 -0.63652 -0.60049 -0.58667 -0.53735 -0.49801 -0.49153 -0.48674 -0.47831 -0.45150 -0.44310 -0.43043 -0.40747 -0.40079 -0.39512 -0.38233 -0.36671 -0.35513 -0.33211 -0.32713 -0.32563 -0.29884 -0.27850 -0.26627 -0.25666 -0.24800 -0.22817 -0.22800 -0.15537 -0.09243 -0.07618 -0.03404 0.01802 0.04211 0.08330 0.10216 0.10326 0.10845 0.12182 0.12692 0.13144 0.14211 0.14719 0.15661 0.17027 0.17415 0.18773 0.20553 0.21195 0.22356 0.23062 0.23083 0.24103 0.25303 0.26409 0.26651 0.27741 0.28952 0.30393 0.30988 0.31485 0.32349 0.33629 0.34074 0.34273 0.35722 0.36052 0.36936 0.37549 0.38624 0.40117 0.40134 0.42262 0.44129 0.44604 0.46071 0.47510 0.51197 0.51720 0.53112 0.54503 0.54669 0.56016 0.56947 0.59354 0.60758 0.64019 0.65258 0.65625 0.67072 0.67093 0.70606 0.72677 0.74530 0.75036 0.76832 0.81012 0.85506 0.87394 0.90209 0.92525 0.93840 0.96645 0.97350 0.99217 1.01963 1.06475 1.06850 1.10727 1.14246 1.15480 1.18034 1.19144 1.29471 1.32766 1.34263 1.37766 1.42464 1.47411 1.54726 1.74823 22.25109 22.46409 22.52104 22.55134 22.60237 22.63365 22.64475 22.68161 22.70143 22.76266 31.33039 31.51975 41.44109 41.54536 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 O O N N C C C C C C C C C C H H H H H H H H -0.201911 -0.202391 0.007147 0.030093 0.283856 -0.211282 0.448775 0.261155 -0.370805 -0.420149 -0.226443 -0.785276 -0.278789 -0.364332 0.303021 0.244620 0.236066 0.213550 0.247852 0.247757 0.285034 0.252456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N C C C C C C C C C C -0.201911 -0.202391 0.007147 0.030093 0.283856 -0.211282 0.448775 0.261155 -0.067784 -0.175529 0.009622 -0.076118 0.006245 -0.111875 0.00000 1.45292802e+00 2.32171367e-01 2.59972683e-04 1.90992578e+02 -1.37222718e+01 1.62894344e+02 8.56176038e-03 4.94680922e-03 5.41082291e+01 -17.3459 -9.2499 -0.0007 -0.0005 -0.0001 3.9500 6.3105 68.8597 113.1719 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 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 -15.8027 68.8538 113.1679 179.6753 184.5743 214.8947 242.9614 277.4319 357.3982 380.7437 444.6657 465.1003 487.8267 512.3514 552.8414 559.8426 594.6462 629.6109 709.0444 710.8825 785.2116 795.4811 819.6840 822.1076 858.0256 871.1201 926.4716 978.9416 985.3359 1004.1180 1050.3669 1057.6875 1089.6635 1102.7427 1179.1482 1191.1694 1195.5474 1215.6659 1262.4678 1329.9262 1335.1131 1369.0752 1386.7874 1402.0613 1410.4158 1452.0005 1454.6551 1467.4031 1489.6044 1557.4934 1582.6956 1613.3887 2994.7633 3079.6499 3097.8253 3133.4014 3142.3873 3155.3578 3193.2591 3218.7553 13.3180 4.6963 1.0443 4.0603 4.6312 6.1061 3.5843 4.1926 9.7846 6.1752 4.9495 3.1089 6.0229 4.6823 6.9015 4.8728 6.8972 3.5097 5.4224 9.5416 1.9223 5.2508 2.1814 8.9305 5.1350 1.3471 1.3755 1.4253 1.7805 1.3444 1.5695 2.3936 2.1909 2.3982 2.4352 2.1395 2.3730 2.4282 1.9101 3.8632 4.6194 3.6122 2.5250 1.3234 2.5877 1.0460 2.6725 1.2883 2.9635 7.1203 6.9752 6.2805 1.0362 1.0963 1.1012 1.0884 1.0913 1.0955 1.0941 1.0935 0.0020 0.0131 0.0079 0.0772 0.0930 0.1661 0.1247 0.1901 0.7364 0.5274 0.5766 0.3962 0.8445 0.7242 1.2428 0.8998 1.4369 0.8197 1.6062 2.8410 0.6983 1.9576 0.8635 3.5562 2.2274 0.6023 0.6956 0.8047 1.0185 0.7986 1.0202 1.5777 1.5327 1.7182 1.9949 1.7886 1.9984 2.1143 1.7936 4.0258 4.8515 3.9891 2.8611 1.5328 3.0329 1.2993 3.3319 1.6344 3.8743 10.1766 10.2944 9.6321 5.4756 6.1264 6.2264 6.2963 6.3489 6.4262 6.5733 6.6750 0.0205 1.1317 0.7318 4.7433 8.5158 1.1579 1.7093 2.7887 2.1490 2.8751 0.6731 0.0261 3.7129 1.5644 3.0382 1.2249 5.8336 0.3244 3.3193 16.9918 30.5701 3.0200 38.0576 8.9965 5.8191 38.1242 0.3451 0.8574 12.0342 1.6701 8.9666 9.2112 8.0197 4.3936 159.1578 117.9151 29.6635 45.8990 0.7901 13.3446 14.9755 65.6851 46.6228 36.6653 4.6081 14.0170 12.2414 3.1738 50.0690 23.1971 3.6448 4.2735 21.7243 10.7559 20.8382 12.9126 19.1243 20.8049 2.9896 8.4263 8 8 7 7 6 6 6 6 6 6 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