Gaussian 09 GINC-KIMIK2074 CBGUSER 000261877 EM64L-G09RevD.01 8-Mar-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 178.12649999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3368.inp" -scrdir="/scratch/" chk=000261877.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261877 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 3 10 23 24 25 14 6 7 15 16 10 14 17 8 9 11 18 12 19 13 20 13 21 22 1.219 1.4186 1.3959 1.0224 1.0311 1.0314 1.1548 1.5463 1.5037 1.1102 1.1168 1.5376 1.4574 1.1322 1.4028 1.4029 1.3974 1.0894 1.3975 1.0886 1.3986 1.0894 1.3985 1.0891 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 24 6 6 6 7 7 15 5 5 5 10 10 14 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 10 23 23 24 25 25 7 15 16 15 16 16 10 14 17 14 17 17 8 9 9 11 18 18 12 19 19 2 6 6 13 20 20 13 21 21 12 22 22 122.0945 112.3534 125.1096 109.316 110.0239 105.51 111.1931 110.3651 108.8982 111.0128 110.8719 104.272 109.6696 110.4573 108.3164 112.4223 107.0134 108.8176 120.2793 119.9875 119.7332 120.0032 120.2138 119.7829 120.0104 120.1822 119.8065 120.1634 123.3631 116.3652 120.2129 119.7939 119.9933 120.201 119.8338 119.9652 119.8392 120.0709 120.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 4 4 14 14 6 6 8 8 -1 -2 179.0102 estimate D2E/DX2|estimate D2E/DX2 179.8732 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 10 10 23 23 3 3 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 14 14 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 21 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 3 3 3 3 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 24 25 24 25 1 6 1 6 10 14 17 10 14 17 10 14 17 8 9 8 9 8 9 1 2 1 2 1 2 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 61.0221 -54.4028 -126.2489 118.3262 -3.191 -179.5333 -174.9645 8.6932 -157.8039 77.7469 -41.3396 78.5434 -45.9058 -164.9923 -35.3492 -159.7984 81.1151 -86.6037 93.3476 36.679 -143.3698 152.0894 -27.9593 19.0545 -164.7321 142.3542 -41.4324 -98.2286 77.9848 179.9912 0.115 0.0398 -179.8363 179.9576 0.3001 -0.0909 -179.7484 0.0088 -179.9734 179.8854 -0.0967 0.0936 -179.8211 179.7524 -0.1622 -0.0065 179.9279 179.9756 -0.09 -0.0448 -179.9792 179.8698 -0.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 150 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= 5671 NPrTT= 29247 LenC2= 5183 LenP2D= 17766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.03D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00237 0.00556 0.00987 0.01219 0.01511 0.01723 0.02053 0.02083 0.02089 0.02104 0.02108 0.02112 0.02115 0.02116 0.03551 0.04099 0.04550 0.05190 0.05417 0.05546 0.07491 0.08038 0.09173 0.09601 0.12801 0.15094 0.15956 0.15999 0.16000 0.16000 0.16002 0.16031 0.16219 0.18354 0.21526 0.21945 0.22001 0.22013 0.23407 0.23682 0.24372 0.25011 0.25906 0.27601 0.30621 0.31838 0.32074 0.32529 0.32691 0.34887 0.34898 0.34938 0.34992 0.35078 0.37733 0.41559 0.41672 0.41714 0.42307 0.42706 0.43943 0.45297 0.45495 0.45885 0.45923 0.48604 0.84196 1.21539 RFO step: Lambda=-1.06690453D-07. 1 2 3 0.00167062 0.00000137 0.00000000 0.00000086 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.38975 2.68300 2.61029 1.93316 1.94567 1.94571 2.25715 2.97396 2.87309 2.08831 2.08675 2.94380 2.78157 2.09471 2.68017 2.68167 2.67022 2.07282 2.66970 2.07421 2.67197 2.07047 2.67299 2.07073 2.07057 2.13959 2.01987 2.12372 1.93070 1.92922 1.93190 1.96742 1.89363 1.83892 1.93877 1.93820 1.88227 1.91320 1.95555 1.87111 1.98910 1.84225 1.88518 2.11355 2.09679 2.07270 2.10587 2.08767 2.08965 2.10711 2.08499 2.09102 2.14836 2.09857 2.03625 2.09695 2.09112 2.09512 2.09537 2.09289 2.09491 2.08837 2.09751 2.09730 3.14216 3.15614 1.08997 -1.05610 -2.05602 2.08110 0.00134 -3.13958 -3.13560 0.00667 -2.88550 1.17134 -0.89404 1.24290 -0.98345 -3.04882 -0.76912 -2.99546 1.22235 -1.58136 1.54131 0.54816 -2.61236 2.64292 -0.51759 0.91353 -2.22872 3.12098 -0.02126 -1.09645 2.04450 3.12140 -0.01719 -0.00153 -3.14012 -3.12189 0.03168 0.00122 -3.12839 0.00058 -3.14134 3.13917 -0.00275 0.00004 -3.13518 3.12961 -0.00561 0.00071 3.13900 -3.14056 -0.00227 -0.00102 -3.13930 3.13420 -0.00408 0.00004 0.00014 0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00015 0.00001 -0.00001 -0.00001 -0.00011 -0.00005 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00007 0.00000 -0.00014 -0.00013 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00007 -0.00010 -0.00009 0.00011 0.00010 0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00026 0.00000 0.00076 0.00102 0.00018 0.00015 -0.00089 -0.00092 -0.00027 -0.00029 -0.00024 -0.00023 -0.00025 -0.00020 -0.00029 -0.00030 -0.00025 -0.00050 -0.00048 -0.00056 -0.00055 -0.00048 -0.00047 0.00144 0.00146 0.00133 0.00135 0.00152 0.00155 0.00003 0.00004 0.00002 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00038 0.00004 -0.00002 0.00010 0.00010 -0.00004 0.00008 -0.00006 -0.00003 0.00003 0.00003 0.00016 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00026 0.00031 -0.00024 -0.00007 -0.00036 -0.00021 -0.00009 -0.00004 0.00027 0.00020 -0.00016 0.00013 -0.00008 -0.00006 0.00012 0.00005 -0.00018 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00023 0.00019 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00011 0.00007 0.00020 0.00088 -0.00075 -0.00007 -0.00063 -0.00069 0.00038 0.00032 0.00148 0.00127 0.00157 0.00134 0.00113 0.00143 0.00158 0.00137 0.00167 -0.00192 -0.00208 -0.00198 -0.00214 -0.00187 -0.00203 -0.00088 -0.00083 -0.00078 -0.00073 -0.00090 -0.00084 -0.00025 -0.00020 -0.00009 -0.00005 0.00025 0.00030 0.00009 0.00015 0.00003 0.00007 -0.00002 0.00003 -0.00002 -0.00005 -0.00008 -0.00010 0.00004 0.00007 -0.00001 0.00002 -0.00004 -0.00007 -0.00002 -0.00005 0.00001 0.00043 0.00005 -0.00002 0.00014 0.00011 -0.00006 0.00023 -0.00004 -0.00003 0.00002 -0.00008 0.00011 0.00002 -0.00005 0.00002 0.00000 -0.00002 -0.00005 -0.00001 -0.00005 -0.00002 0.00000 -0.00002 -0.00002 -0.00008 -0.00030 0.00038 -0.00025 -0.00021 -0.00049 -0.00024 -0.00012 -0.00003 0.00027 0.00020 -0.00010 0.00006 -0.00018 -0.00015 0.00024 0.00015 -0.00013 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00029 0.00018 0.00012 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00019 0.00016 -0.00005 0.00089 0.00001 0.00095 -0.00045 -0.00053 -0.00052 -0.00060 0.00120 0.00098 0.00133 0.00110 0.00088 0.00123 0.00129 0.00107 0.00142 -0.00241 -0.00256 -0.00254 -0.00269 -0.00235 -0.00250 0.00056 0.00064 0.00055 0.00063 0.00063 0.00070 -0.00022 -0.00016 -0.00008 -0.00001 0.00022 0.00028 0.00007 0.00014 0.00003 0.00007 -0.00003 0.00001 -0.00002 -0.00004 -0.00008 -0.00011 0.00003 0.00006 -0.00002 0.00001 -0.00003 -0.00006 -0.00001 -0.00004 2.38976 2.68344 2.61035 1.93314 1.94582 1.94582 2.25710 2.97419 2.87305 2.08828 2.08678 2.94373 2.78167 2.09473 2.68012 2.68168 2.67023 2.07280 2.66966 2.07420 2.67193 2.07045 2.67299 2.07071 2.07055 2.13951 2.01957 2.12409 1.93045 1.92900 1.93141 1.96719 1.89351 1.83889 1.93904 1.93840 1.88217 1.91326 1.95537 1.87096 1.98933 1.84240 1.88506 2.11354 2.09679 2.07270 2.10587 2.08766 2.08966 2.10711 2.08501 2.09100 2.14807 2.09875 2.03637 2.09695 2.09112 2.09512 2.09538 2.09291 2.09488 2.08837 2.09751 2.09730 3.14197 3.15630 1.08992 -1.05521 -2.05601 2.08205 0.00089 -3.14011 -3.13611 0.00607 -2.88430 1.17232 -0.89271 1.24400 -0.98257 -3.04759 -0.76783 -2.99439 1.22377 -1.58378 1.53875 0.54562 -2.61504 2.64057 -0.52009 0.91409 -2.22808 3.12153 -0.02063 -1.09582 2.04520 3.12118 -0.01735 -0.00160 -3.14014 -3.12168 0.03196 0.00129 -3.12825 0.00060 -3.14127 3.13913 -0.00274 0.00003 -3.13522 3.12953 -0.00572 0.00074 3.13905 -3.14058 -0.00226 -0.00105 -3.13936 3.13419 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000021 0.005474 0.001671 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.346624e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 11 11 12 12 13 10 3 10 23 24 25 14 6 7 15 16 10 14 17 8 9 11 18 12 19 13 20 13 21 22 1.2646 1.4198 1.3813 1.023 1.0296 1.0296 1.1944 1.5738 1.5204 1.1051 1.1043 1.5578 1.4719 1.1085 1.4183 1.4191 1.413 1.0969 1.4127 1.0976 1.4139 1.0956 1.4145 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 3 3 10 2 2 24 6 6 6 7 7 15 5 5 5 10 10 14 5 5 8 7 7 11 7 7 12 1 1 2 8 8 13 9 9 13 11 11 12 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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0.0|-DE/DX = 0.0 A40 4 14 6 8 -1 180.0327 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 10 10 23 23 3 3 23 23 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 14 14 17 17 5 5 9 9 5 5 8 8 7 7 18 18 7 7 19 19 8 8 20 20 9 9 21 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 3 3 3 3 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 24 25 24 25 1 6 1 6 10 14 17 10 14 17 10 14 17 8 9 8 9 8 9 1 2 1 2 1 2 11 18 11 18 12 19 12 19 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 62.4506 -60.5101 -117.8011 119.2382 0.077 -179.8846 -179.6565 0.3819 -165.3272 67.1127 -51.2246 71.2128 -56.3473 -174.6846 -44.0671 -171.6271 70.0356 -90.6053 88.3106 31.407 -149.677 151.4281 -29.656 52.3412 -127.696 178.8191 -1.2181 -62.8217 117.141 178.8431 -0.9852 -0.0875 -179.9158 -178.8713 1.8153 0.0698 -179.2436 0.033 -179.9855 179.861 -0.1575 0.0026 -179.6327 179.3136 -0.3217 0.0407 179.8512 -179.9408 -0.1303 -0.0583 -179.8688 179.5766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268138 0.000000 2.766790 1.418577 0.000000 4.592095 3.593544 4.873876 0.000000 2.792627 3.790751 4.970073 3.463140 0.000000 2.431404 2.493849 3.830989 2.612143 1.546278 0.000000 4.177418 4.990604 6.265424 3.926485 1.503724 2.516608 0.000000 5.280757 5.768006 7.113322 3.730180 2.521184 3.318486 1.402830 0.000000 4.701102 5.697292 6.898411 5.118128 2.517554 3.376198 1.402898 2.426559 0.000000 1.218969 1.395918 2.462762 3.508036 2.521082 1.537629 3.823616 4.759755 4.513689 0.000000 6.546321 7.005187 8.374334 4.810811 3.804235 4.548744 2.425116 1.397406 2.797397 6.028504 0.000000 6.089865 6.947791 8.193558 5.949813 3.802033 4.591427 2.425380 2.797651 1.397541 5.837121 2.420386 0.000000 6.891501 7.523993 8.856712 5.822770 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13244 0.85924 0.97203 0.83555 1.28995 1.04857 1.07277 0.43103 0.30585 0.26759 1.15919 0.83117 0.82751 0.70885 0.90566 1.11468 1.06462 0.13452 0.37200 0.27696 1.15949 0.83091 0.85975 0.78225 0.91219 0.98815 1.11494 0.26702 0.21575 0.36126 1.16035 0.82964 0.94693 0.73254 0.82690 1.06224 0.85796 0.20572 0.15575 0.19749 1.17423 0.81414 0.71860 0.73735 0.86529 0.96099 0.85866 0.07183 0.31779 0.11665 1.17426 0.81400 0.72823 0.60929 0.89882 0.84961 0.91719 0.06585 0.05815 0.10225 1.17436 0.81394 0.75602 0.37164 0.89439 0.92801 0.77940 -0.13538 -0.24603 0.17396 1.17436 0.81402 0.75376 0.53706 0.91900 0.93532 0.77623 0.08392 0.15430 0.22885 1.17436 0.81402 0.75175 0.54282 0.91552 0.93372 0.78100 0.09523 0.18393 0.24056 1.17450 0.81405 0.79103 0.21998 0.88242 0.79963 0.82038 0.09459 0.14320 0.06913 1.17439 0.81411 0.75645 0.51173 0.91419 0.94100 0.76509 0.03074 0.10126 0.22747 1.17439 0.81412 0.75656 0.50629 0.91488 0.93868 0.76692 0.04326 0.08535 0.22483 1.17439 0.81415 0.75552 0.52326 0.93096 0.91743 0.77284 0.15311 -0.03336 0.23393 1.17457 0.81372 0.78086 0.31434 0.80153 0.93947 0.81383 0.22910 0.12136 0.21507 0.50912 0.24654 0.50142 0.22471 0.49265 0.20436 0.51787 0.23502 0.51956 0.23610 0.51885 0.24782 0.51926 0.25035 0.51911 0.24652 0.48807 0.16099 0.49919 0.19890 0.49885 0.19746 0.6233 -2.1249 0.2176 2.2251 -75.0184 -84.1661 -86.3932 3.0667 2.9077 -7.0006 6.8408 -2.3069 -4.5340 3.0667 2.9077 -7.0006 18.2870 37.8661 -8.7903 12.4536 7.9716 -9.8539 -7.6051 22.7729 -7.9478 8.1360 -3519.0523 -760.9820 -307.7578 -59.1175 318.0539 -84.9579 -116.3146 86.7240 -83.0298 -653.5804 -733.9440 -203.1894 -24.5333 26.8528 -55.0173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326948 0.000000 2.839776 1.419784 0.000000 4.813222 3.469235 4.783890 0.000000 2.971055 3.644471 4.855306 3.565954 0.000000 2.451564 2.503260 3.846372 2.666309 1.573752 0.000000 4.326303 4.970759 6.266228 3.922561 1.520373 2.576209 0.000000 5.483522 5.674675 7.024626 3.783950 2.559397 3.435662 1.418285 0.000000 4.786982 5.849365 7.087565 5.014343 2.547895 3.402698 1.419076 2.441695 0.000000 1.264603 1.381307 2.456913 3.589538 2.559229 1.557793 3.912224 4.856718 4.636106 0.000000 6.736393 6.994193 8.367800 4.785500 3.858336 4.667572 2.460063 1.413021 2.821643 6.151102 0.000000 6.182032 7.137095 8.420936 5.809258 3.851151 4.643780 2.461386 2.823434 1.412746 5.978473 2.445221 0.000000 7.036512 7.638691 8.993228 5.714319 4.366493 5.168121 2.846301 2.450028 2.449145 6.630909 1.413947 1.414485 0.000000 3.706691 2.778019 4.188157 1.194434 2.526305 1.471942 3.114985 3.381011 4.157332 2.540902 4.541467 5.146890 5.309853 0.000000 3.375978 3.669653 4.800709 3.582909 1.105088 2.191213 2.177505 2.724950 3.416556 2.872387 4.114616 4.602881 4.884045 2.740372 0.000000 2.498665 3.868026 4.874652 4.543722 1.104263 2.148693 2.176473 3.428624 2.698939 2.598177 4.606216 4.091750 4.873752 3.423473 1.785656 0.000000 2.734529 3.161041 4.415656 3.194014 2.176583 1.108475 2.724514 3.728091 3.099623 2.140427 4.739828 4.263059 4.964005 2.098673 3.082530 2.509906 0.000000 5.590731 5.409778 6.732237 3.327908 2.767657 3.512522 2.179963 1.096889 3.437349 4.817421 2.176456 3.920313 3.441622 3.145651 2.531188 3.762271 4.069600 0.000000 4.303208 5.733508 6.849872 5.513853 2.746078 3.458249 2.179617 3.436842 1.097626 4.415043 3.919221 2.177667 3.442332 4.511624 3.732828 2.483346 2.994398 4.345223 0.000000 7.638989 7.672549 9.051622 5.127079 4.734191 5.478365 3.449529 2.176335 3.917279 6.959382 1.095645 3.439499 2.179638 5.116820 4.819630 5.558237 5.632988 2.501660 5.014854 0.000000 6.755618 7.905029 9.140628 6.753270 4.724172 5.444312 3.451493 3.919194 2.177292 6.688293 3.439448 1.095781 2.180101 6.053086 5.549196 4.789261 4.912000 5.016078 2.504815 4.347011 0.000000 8.105022 8.696435 10.061089 6.605313 5.462179 6.225937 3.941996 3.443438 3.442729 7.702529 2.181146 2.181506 1.095696 6.296099 5.960506 5.949101 5.966440 4.346555 4.347796 2.513261 2.513470 0.000000 3.245289 1.022985 2.079271 2.736976 3.890789 2.669190 5.057286 5.527959 6.054179 2.106823 6.808135 7.242800 7.573658 2.364614 3.825093 4.367371 3.375030 5.136524 6.104974 7.372601 8.077743 8.597983 0.000000 2.872930 2.026211 1.029606 5.357294 5.303636 4.201025 6.670820 7.553019 7.321250 2.761937 8.849393 8.652296 9.343164 4.692299 5.430839 5.198066 4.535661 7.381611 6.955748 9.598901 9.276085 10.397116 2.750193 0.000000 2.847836 2.025224 1.029626 5.345563 4.903669 4.193986 6.394047 7.178191 7.240357 2.748601 8.562312 8.614667 9.205168 4.684997 4.711377 4.794039 4.868786 6.861232 6.975640 9.254686 9.341849 10.292721 2.756437 1.693901 0.000000 1.6140250 0.3337630 0.2917954 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= 159 159 159 160 160 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 29247 LenC2= 5179 LenP2D= 17701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.13D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 159 159 159 159 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -626.023126153704 -625.924534809545 0.098591344160 -626.201950725914 -0.277415916370 -626.244656349772 -0.042705623858 -626.273309896863 -0.028653547091 -626.276116392678 -0.002806495815 -626.276252105718 -0.000135713040 -626.276262674019 -0.000010568302 -626.276267728799 -0.000005054779 -626.276258397418 0.000009331380 -626.276258408222 -0.000000010803 -626.276258583410 -0.000000175188 -626.276258650024 -0.000000066614 -626.276258676643 -0.000000026619 -626.276258678023 -0.000000001380 -626.276258678082 -0.000000000059 -626.276258678103 -0.000000000022 -626.276258678110 -0.000000000007 -626.276258678 18 6.238004060654e+02 -3.077765946550e+03 1.018404914469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45230461e-01 -8.35994764e-01 8.56136136e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004739268 -0.038399997 -0.052119967 0.002990539 0.008329191 0.005096661 -0.003951500 -0.008921445 -0.007336956 -0.006209808 0.083109365 0.029279055 0.000072408 -0.006292306 -0.016912966 0.005538349 -0.009390023 0.006018664 -0.007511380 0.001026781 -0.006710381 -0.001122128 0.005383773 -0.000147139 -0.001039887 -0.004594842 0.000361340 -0.011864175 0.028515969 0.050135364 0.004830378 0.010118287 0.002000814 0.005575886 -0.009628634 0.002362541 0.009959063 0.000666017 0.002939158 0.004910848 -0.075251394 -0.020835572 -0.000910948 -0.000103073 0.004749151 -0.000579812 0.004357849 0.008194573 -0.005007568 0.007885175 -0.009064259 -0.002682772 0.003559185 -0.001315444 -0.003069203 -0.004566692 -0.001583947 0.002103595 0.003797663 0.000552929 0.002684582 -0.003863215 0.000557041 0.004888999 0.000157300 0.001253783 0.006463383 0.000672220 -0.001647245 0.000220044 -0.002775058 0.005422142 -0.001549624 0.006207903 -0.001249338 0.083109365 0.017658555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -626.289005889151 -626.289024294452 -0.000018405301 -626.289023648143 0.000000646308 -626.289024573287 -0.000000925143 -626.289024700471 -0.000000127184 -626.289024709226 -0.000000008755 -626.289024711039 -0.000000001813 -626.289024711125 -0.000000000086 -626.289024711144 -0.000000000020 -626.289024711150 -0.000000000006 -626.289024711 10 6.231479353718e+02 -3.060308958217e+03 1.010079447811e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 402653184 MDV= 315387703 LenX= 315387703 LenY= 315361018 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760530 -14.073637 -14.036222 -14.033105 -10.029650 -9.975157 -9.966409 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 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|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13253 0.85917 0.97446 0.85628 1.30434 1.03450 1.03669 0.44982 0.26752 0.33784 1.15918 0.83118 0.82876 0.69902 0.89182 1.05394 1.14049 0.10957 0.26546 0.39599 1.15941 0.83106 0.85105 0.76843 0.90175 1.11068 1.02075 0.25982 0.35415 0.24373 1.16045 0.82959 0.95278 0.76380 0.81485 1.00282 0.88792 0.22412 0.17621 0.20277 1.17427 0.81413 0.72216 0.72631 0.86208 0.96320 0.84474 0.08082 0.30253 0.11938 1.17430 0.81400 0.73071 0.60580 0.89300 0.86473 0.89056 0.07767 0.07188 0.08244 1.17440 0.81400 0.75491 0.39366 0.88640 0.91986 0.77547 -0.14061 -0.25681 0.18839 1.17440 0.81404 0.75363 0.55336 0.91781 0.92599 0.76612 0.08737 0.14007 0.23830 1.17440 0.81405 0.75154 0.55919 0.91186 0.92868 0.77036 0.07427 0.18209 0.24513 1.17456 0.81402 0.79120 0.23924 0.87810 0.82330 0.77207 0.09950 0.08630 0.13746 1.17442 0.81415 0.75632 0.52262 0.90848 0.93633 0.75805 0.01737 0.10728 0.23469 1.17442 0.81415 0.75614 0.51973 0.91280 0.93055 0.75936 0.05026 0.07312 0.23368 1.17442 0.81417 0.75575 0.53558 0.92970 0.90968 0.76190 0.14563 -0.02948 0.23926 1.17465 0.81372 0.78690 0.35033 0.78343 0.90174 0.82337 0.22349 0.13327 0.19305 0.51173 0.25375 0.50725 0.22355 0.50119 0.20623 0.51485 0.24883 0.51550 0.24643 0.51569 0.25482 0.51586 0.25690 0.51562 0.25363 0.48626 0.15008 0.49608 0.19421 0.49611 0.19341 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 N C C C C C C C C C C H H H H H H H H H H H -0.253167 -0.375414 -0.500835 -0.015317 -0.609623 -0.205097 0.490340 -0.371090 -0.411564 0.184248 -0.229694 -0.224221 -0.236617 -0.183957 0.234515 0.269193 0.292576 0.236327 0.238070 0.229492 0.227245 0.230752 0.363658 0.309701 0.310475 0.00000 1.07378448e-01 -4.11637881e-01 -3.05060506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2729 -1.0463 -0.7754 1.3306 -71.3768 -85.6745 -87.6016 1.6867 2.7433 -8.3951 10.1742 -4.1236 -6.0507 1.6867 2.7433 -8.3951 4.6926 81.3695 -34.1264 19.3839 3.1773 -7.1834 -18.3977 16.3875 -9.7809 12.9052 -3494.9419 -763.7670 -369.8161 14.0825 245.3831 -177.5994 -131.0471 121.2632 -111.5505 -680.3582 -713.1215 -205.8406 -54.6308 17.3055 -39.3824 0 -626.2890247 2.956E-9 3.113E-5 7.5642818,-3.0657688,-4.498513,1.2540435,2.0395965,-6.241539 C01 [X(C10H11N3O1)] 0.1073784 -0.4116379 -0.3050605 @ -0.000029361 -0.000030066 -0.000007834 0.000141872 0.000001025 0.000043802 -0.000123718 0.000047660 -0.000002819 0.000001737 0.000002563 -0.000033207 0.000067750 0.000015260 -0.000020578 -0.000027770 -0.000034209 -0.000037754 -0.000019169 -0.000004216 0.000012453 -0.000002145 -0.000010358 -0.000027140 0.000012471 -0.000004121 0.000033385 0.000030664 0.000023360 0.000028370 0.000010564 -0.000007657 -0.000006721 -0.000016307 -0.000010869 0.000003998 0.000001191 0.000011378 -0.000004374 0.000031758 0.000063528 0.000058467 -0.000021976 -0.000017546 0.000010399 -0.000021143 -0.000003090 -0.000012517 0.000011005 0.000018159 0.000012903 0.000002950 -0.000007301 -0.000017622 0.000002696 -0.000003694 0.000008767 -0.000001181 -0.000004155 -0.000016634 -0.000000678 0.000002101 0.000013861 -0.000003593 -0.000000775 -0.000001401 -0.000034968 0.000010681 -0.000014572 -0.000001849 -0.000030433 0.000005607 -0.000010800 -0.000027224 -0.000028840 178.12649999999996 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000261877 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1717.inp" -scrdir="/scratch/" chk=000261877-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 000261877 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000173 0.000056 0.031376 0.013737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.538055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 800.7925364021 162 380 162 50 50 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 0 178.12649999999996 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326948 0.000000 2.839776 1.419784 0.000000 4.813222 3.469235 4.783890 0.000000 2.971055 3.644471 4.855306 3.565954 0.000000 2.451564 2.503260 3.846372 2.666308 1.573751 0.000000 4.326303 4.970758 6.266228 3.922560 1.520373 2.576209 0.000000 5.483522 5.674675 7.024626 3.783950 2.559397 3.435661 1.418285 0.000000 4.786982 5.849365 7.087565 5.014342 2.547895 3.402697 1.419077 2.441695 0.000000 1.264603 1.381307 2.456913 3.589538 2.559229 1.557793 3.912223 4.856717 4.636106 0.000000 6.736394 6.994193 8.367800 4.785499 3.858336 4.667572 2.460063 1.413021 2.821644 6.151101 0.000000 6.182031 7.137095 8.420936 5.809258 3.851151 4.643780 2.461386 2.823434 1.412745 5.978472 2.445222 0.000000 7.036512 7.638691 8.993229 5.714319 4.366493 5.168121 2.846302 2.450027 2.449146 6.630909 1.413947 1.414486 0.000000 3.706691 2.778019 4.188157 1.194434 2.526305 1.471942 3.114985 3.381011 4.157332 2.540901 4.541467 5.146890 5.309853 0.000000 3.375978 3.669653 4.800709 3.582909 1.105088 2.191212 2.177505 2.724950 3.416555 2.872387 4.114617 4.602881 4.884046 2.740372 0.000000 2.498665 3.868027 4.874653 4.543722 1.104263 2.148693 2.176472 3.428624 2.698938 2.598178 4.606216 4.091749 4.873752 3.423473 1.785655 0.000000 2.734529 3.161041 4.415656 3.194014 2.176583 1.108475 2.724514 3.728091 3.099623 2.140427 4.739828 4.263058 4.964005 2.098673 3.082530 2.509907 0.000000 5.590731 5.409778 6.732237 3.327908 2.767657 3.512522 2.179964 1.096890 3.437350 4.817421 2.176456 3.920313 3.441623 3.145651 2.531189 3.762272 4.069600 0.000000 4.303208 5.733508 6.849872 5.513853 2.746078 3.458249 2.179618 3.436841 1.097626 4.415043 3.919221 2.177666 3.442332 4.511624 3.732827 2.483346 2.994399 4.345223 0.000000 7.638989 7.672549 9.051623 5.127079 4.734191 5.478365 3.449529 2.176335 3.917280 6.959382 1.095645 3.439500 2.179638 5.116820 4.819631 5.558237 5.632988 2.501660 5.014854 0.000000 6.755618 7.905030 9.140629 6.753270 4.724172 5.444312 3.451494 3.919194 2.177293 6.688293 3.439448 1.095781 2.180101 6.053086 5.549196 4.789261 4.912000 5.016078 2.504815 4.347011 0.000000 8.105022 8.696435 10.061089 6.605313 5.462180 6.225937 3.941997 3.443438 3.442729 7.702528 2.181147 2.181506 1.095696 6.296100 5.960506 5.949101 5.966440 4.346555 4.347795 2.513261 2.513469 0.000000 3.245290 1.022985 2.079270 2.736976 3.890790 2.669190 5.057287 5.527959 6.054179 2.106824 6.808135 7.242800 7.573659 2.364614 3.825094 4.367372 3.375031 5.136524 6.104975 7.372602 8.077744 8.597983 0.000000 2.872930 2.026210 1.029606 5.357294 5.303635 4.201025 6.670819 7.553018 7.321249 2.761937 8.849392 8.652296 9.343163 4.692298 5.430838 5.198066 4.535661 7.381610 6.955748 9.598901 9.276085 10.397115 2.750193 0.000000 2.847836 2.025224 1.029626 5.345563 4.903669 4.193986 6.394046 7.178191 7.240357 2.748601 8.562312 8.614667 9.205168 4.684997 4.711377 4.794040 4.868786 6.861233 6.975640 9.254686 9.341850 10.292721 2.756437 1.693900 0.000000 C10H11N3O 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 0 178.12649999999996 AuxInfo=1/0/N:13,11,12,8,9,5,14,7,6,10,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.2,8.3,10.3,11.1,14.1/rA:25O1NNN1CCC3C3C3C3C3C3C3C2HHHHHHHHHHH/rB:;s2;;;s5;s5;s7;s7;s1s2s6;s8;s9;s11s12;s4s6;s5;s5;s6;s8;s9;s11;s12;s13;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6140249 0.3337630 0.2917954 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= 5671 NPrTT= 29247 LenC2= 5179 LenP2D= 17701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.13D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -626.040253621921 -625.874313333340 0.165940288581 -626.207109877078 -0.332796543738 -626.263178766736 -0.056068889658 -626.286239391619 -0.023060624883 -626.288869112829 -0.002629721210 -626.288990092965 -0.000120980136 -626.289005129622 -0.000015036657 -626.289013635203 -0.000008505582 -626.289044353364 -0.000030718160 -626.289043590165 0.000000763198 -626.289044592560 -0.000001002395 -626.289044588003 0.000000004557 -626.289044633501 -0.000000045498 -626.289044635369 -0.000000001869 -626.289044635800 -0.000000000431 -626.289044635797 0.000000000003 -626.289044636 17 6.231478492235e+02 -3.060308703727e+03 1.010079273466e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 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= 7.18D-15 1.28D-09 XBig12= 2.64D+02 6.83D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.18D-15 1.28D-09 XBig12= 1.67D+02 2.05D+00. 75 vectors produced by pass 2 Test12= 7.18D-15 1.28D-09 XBig12= 1.04D+00 9.37D-02. 75 vectors produced by pass 3 Test12= 7.18D-15 1.28D-09 XBig12= 9.04D-04 3.05D-03. 53 vectors produced by pass 4 Test12= 7.18D-15 1.28D-09 XBig12= 9.93D-08 3.43D-05. 7 vectors produced by pass 5 Test12= 7.18D-15 1.28D-09 XBig12= 7.54D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.18D-15 1.28D-09 XBig12= 1.20D-15 3.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.894 -5.597 128.970 11.473 9.780 77.184 254.860 -14.162 295.106 28.778 28.408 132.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT974.400S Thu Mar 8 05:35:53 2018 -18.76054 -14.07364 -14.03622 -14.03311 -10.02965 -9.97515 -9.96642 -9.92843 -9.92485 -9.91319 -9.91261 -9.91227 -9.91198 -9.91125 -0.98149 -0.91336 -0.85691 -0.79056 -0.77294 -0.74026 -0.68883 -0.68049 -0.61824 -0.57311 -0.55386 -0.53738 -0.51452 -0.49448 -0.48115 -0.46899 -0.44529 -0.41540 -0.41235 -0.40538 -0.38066 -0.37841 -0.36428 -0.36000 -0.34338 -0.32739 -0.32277 -0.31558 -0.30763 -0.30455 -0.30227 -0.24873 -0.23646 -0.23248 -0.23116 -0.22345 -0.05563 -0.04648 -0.04221 -0.03323 -0.02668 0.03673 0.05010 0.08167 0.08801 0.09541 0.09961 0.11375 0.12321 0.12665 0.13143 0.13432 0.14834 0.15110 0.16393 0.16506 0.18212 0.19452 0.19911 0.21412 0.23870 0.25220 0.26623 0.26889 0.28233 0.29022 0.30157 0.30901 0.32162 0.32625 0.33279 0.33742 0.34902 0.35557 0.36581 0.36973 0.37021 0.38827 0.39630 0.39874 0.41060 0.41779 0.43444 0.43557 0.44998 0.45525 0.47244 0.48431 0.48549 0.49183 0.50634 0.52773 0.53668 0.54554 0.56425 0.57953 0.60809 0.61504 0.62293 0.63697 0.64002 0.64690 0.67619 0.72190 0.73491 0.77414 0.79057 0.80546 0.82268 0.84550 0.87315 0.89409 0.90854 0.91942 0.92116 0.92492 0.95356 0.98000 0.99613 1.02647 1.05775 1.07575 1.11063 1.14174 1.18425 1.21299 1.25006 1.27688 1.32369 1.34298 1.37018 1.40863 1.49705 1.67200 22.29054 22.41325 22.51325 22.53283 22.54746 22.61910 22.63889 22.66452 22.67152 22.77180 31.38229 31.44387 31.48035 41.53661 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 N C C C C C C C C C C H H H H H H H H H H H -0.253151 -0.375381 -0.500825 -0.015285 -0.609399 -0.205151 0.490332 -0.371260 -0.411619 0.184200 -0.229673 -0.224241 -0.236579 -0.184004 0.234460 0.269180 0.292596 0.236387 0.238105 0.229490 0.227257 0.230732 0.363651 0.309700 0.310479 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 N N N C C C C C C C C C C -0.253151 -0.011730 0.119355 -0.015285 -0.105760 0.087445 0.490332 -0.134873 -0.173515 0.184200 -0.000183 0.003017 -0.005847 -0.184004 0.00000 -7.91030240e-02 -5.09983718e-01 8.76707335e-02 1.65894021e+02 -5.59691760e+00 1.28969768e+02 1.14728889e+01 9.77964996e+00 7.71840345e+01 -0.0006 -0.0006 -0.0003 5.3119 7.9744 12.2571 27.4384 32.2277 50.8215 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 27.3410 32.2270 50.7974 74.8995 126.1458 130.9548 153.1201 171.7297 232.9547 261.2279 276.2298 343.6200 374.3826 403.7541 474.1147 490.5923 531.5528 562.2919 607.6983 617.9469 655.4506 706.3789 741.8107 752.1408 761.4232 828.3502 834.1323 855.9366 921.6386 933.1984 978.8914 988.7093 991.1120 997.9592 1027.5363 1036.6264 1085.8656 1134.7070 1161.0439 1174.2574 1190.8107 1219.7743 1223.7110 1267.3944 1285.3706 1294.5647 1315.3829 1333.1783 1383.4362 1442.3883 1457.2036 1480.3500 1486.3568 1594.1591 1615.2073 1623.4952 1676.0515 2180.6427 3002.3555 3014.4893 3078.9760 3115.9380 3123.2613 3135.1074 3147.8722 3164.9708 3400.9261 3520.4549 3528.2463 5.8045 5.0867 4.8082 4.9221 1.8240 4.1789 2.2977 4.8814 5.0588 4.8012 4.3447 2.3125 6.7362 2.8224 4.5174 7.2983 4.5055 5.1933 1.8958 5.7760 1.7489 1.7834 4.7325 1.5640 2.1093 2.9276 4.1311 1.2493 1.7492 2.5711 1.3981 3.0964 4.8978 1.3216 2.2457 3.7750 1.5727 4.4080 1.1701 1.0524 1.1274 2.4380 1.3277 2.1433 1.1675 1.4062 1.4095 1.2522 7.7039 2.1672 1.5866 1.2227 1.9299 6.0378 6.1137 8.6532 1.0660 12.5264 1.0773 1.0637 1.1038 1.0878 1.0867 1.0911 1.0959 1.1015 1.0428 1.0993 1.0798 0.0026 0.0031 0.0073 0.0163 0.0171 0.0422 0.0317 0.0848 0.1617 0.1930 0.1953 0.1609 0.5563 0.2711 0.5983 1.0349 0.7500 0.9674 0.4125 1.2995 0.4427 0.5243 1.5344 0.5213 0.7205 1.1836 1.6935 0.5393 0.8754 1.3192 0.7893 1.7834 2.8346 0.7755 1.3970 2.3901 1.0926 3.3440 0.9293 0.8550 0.9419 2.1372 1.1714 2.0284 1.1365 1.3885 1.4368 1.3113 8.6872 2.6565 1.9849 1.5787 2.5120 9.0404 9.3974 13.4378 1.7643 35.0950 5.7214 5.6949 6.1654 6.2226 6.2457 6.3186 6.3981 6.5011 7.1064 8.0276 7.9197 1.0995 0.7024 0.9166 0.8256 32.0946 7.2234 3.1873 0.5484 4.7575 16.0917 24.9128 1.2145 14.1744 0.0115 7.3284 3.2523 25.0797 7.6038 55.2520 2.1962 93.7368 61.4209 14.1759 125.8934 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