Gaussian 09 GINC-KIMIK2026 CBGUSER 000019314 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26841.inp" -scrdir="/scratch/" chk=000019314.chk nprocshared=4 mem=7GB #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 000019314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 7 5 8 6 22 5 6 13 14 15 16 17 8 9 10 11 18 12 19 12 20 21 1.4342 1.3699 1.4312 1.3699 1.4172 0.9725 1.5229 1.5216 1.0987 1.0977 1.0949 1.0951 1.094 1.3966 1.3951 1.3951 1.395 1.0866 1.395 1.0866 1.3952 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 14 3 3 3 4 4 16 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 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 7 8 22 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 8 9 9 7 10 10 11 18 18 12 19 19 12 20 20 11 21 21 112.131 111.9409 107.578 109.713 107.7227 107.2048 111.3428 111.1481 109.5629 110.201 108.4325 107.4003 111.9158 110.7147 108.0286 108.7137 107.7344 108.5149 111.5573 111.3835 108.8237 122.8228 117.1111 120.0642 122.8092 117.134 120.0553 119.8243 120.5457 119.6265 119.8235 120.5485 119.6245 120.095 119.9587 119.9458 120.1082 119.9489 119.9424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 7 7 7 4 4 8 8 8 5 5 22 22 22 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 1 1 9 9 1 1 8 8 2 2 7 7 7 7 18 18 8 8 19 19 9 9 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 7 7 5 5 5 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 5 6 13 8 9 4 14 15 7 10 4 16 17 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 2 10 2 10 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 21 46.3065 167.6638 -74.4999 -15.766 164.7305 46.5596 -76.2498 167.2424 -15.7328 164.7179 -58.42 62.6194 -179.713 -64.2032 56.5397 177.1235 176.6416 -62.6155 57.9684 54.1884 174.9314 -64.4848 59.1951 -59.4657 178.7135 179.5305 60.8697 -60.9511 -57.1075 -175.7683 62.4109 -1.151 178.3856 178.3384 -2.1251 -179.0291 0.2987 1.453 -179.2192 -178.9714 0.3354 1.4663 -179.2269 -0.13 179.5998 -179.464 0.2658 -0.1434 179.5874 -179.4567 0.2741 -0.5253 179.7439 179.7449 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 132 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= 4278 NPrTT= 22018 LenC2= 4054 LenP2D= 14426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.52D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00879 0.01093 0.01773 0.02042 0.02127 0.02130 0.02152 0.02153 0.02154 0.02154 0.02156 0.02161 0.03866 0.04794 0.05273 0.05604 0.05871 0.06166 0.08478 0.11513 0.11774 0.11841 0.13586 0.15178 0.15994 0.16000 0.16017 0.16198 0.17800 0.19182 0.20495 0.21998 0.22085 0.22435 0.24499 0.24959 0.29004 0.30707 0.33103 0.33881 0.34084 0.34281 0.34496 0.34927 0.35208 0.35254 0.35278 0.35423 0.39369 0.41119 0.42305 0.44528 0.45876 0.46444 0.46692 0.48100 0.49431 0.50906 0.53951 RFO step: Lambda=-1.63196332D-07. 1 2 0.00082810 0.00000081 0.00000071 0.00000024 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 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.81965 2.67684 2.79469 2.67436 2.76204 1.87536 2.89591 2.89429 2.09413 2.09420 2.08233 2.09955 2.08433 2.68670 2.66268 2.66382 2.66772 2.06861 2.66714 2.06823 2.67669 2.06874 2.06881 1.98603 1.97974 1.87332 1.90174 1.82946 1.88148 1.99664 1.92233 1.92666 1.92705 1.90783 1.83709 1.92549 1.94675 1.91755 1.93770 1.94100 1.84339 1.90918 1.92617 1.90549 2.12325 2.06326 2.09667 2.13308 2.05685 2.09324 2.09136 2.07144 2.12036 2.09238 2.06778 2.12299 2.09572 2.08809 2.09935 2.09675 2.08758 2.09883 0.81354 2.95801 -1.27248 -0.28573 2.85905 0.80528 -1.31595 2.90846 -0.26346 2.88417 -0.91904 1.21109 -3.00707 -1.09131 1.01944 -3.12749 -3.13204 -1.02130 1.11496 0.96915 3.07989 -1.06703 1.03180 -1.11675 3.06967 3.11366 0.96510 -1.13166 -0.98982 -3.13838 1.04805 -0.01284 3.12259 3.12550 -0.02225 -3.13275 0.00076 0.01198 -3.13770 -3.13421 -0.00060 0.01327 -3.13630 0.00711 3.14094 -3.12616 0.00767 0.00579 3.14058 -3.12756 0.00723 -0.01608 3.13236 3.13332 -0.00142 -0.00014 0.00005 -0.00010 0.00002 -0.00005 0.00005 0.00010 -0.00003 0.00004 0.00004 0.00000 0.00003 0.00003 0.00009 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 -0.00024 -0.00007 -0.00027 -0.00016 -0.00023 0.00006 0.00015 0.00003 0.00013 0.00015 0.00004 0.00009 0.00018 0.00023 0.00001 0.00003 -0.00001 0.00005 -0.00003 0.00005 0.00012 0.00003 0.00003 0.00006 0.00015 0.00024 -0.00010 0.00038 0.00014 -0.00005 -0.00022 -0.00011 -0.00002 0.00021 0.00012 -0.00029 0.00024 -0.00023 0.00015 -0.00006 0.00023 0.00009 -0.00037 -0.00005 -0.00011 0.00017 -0.00006 -0.00007 0.00016 -0.00009 0.00011 -0.00006 -0.00005 0.00012 -0.00004 -0.00008 -0.00005 0.00001 0.00003 -0.00004 0.00000 0.00004 0.00025 0.00036 0.00049 -0.00012 -0.00015 -0.00019 0.00005 0.00015 0.00036 0.00030 0.00132 0.00149 0.00154 -0.00009 -0.00003 -0.00037 -0.00047 -0.00042 -0.00075 -0.00010 -0.00005 -0.00038 -0.00114 -0.00122 -0.00099 -0.00103 -0.00111 -0.00088 -0.00146 -0.00154 -0.00131 -0.00027 -0.00021 -0.00024 -0.00018 0.00015 0.00013 0.00012 0.00010 0.00018 0.00017 0.00013 0.00012 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00005 -0.00027 0.00010 -0.00015 0.00006 -0.00002 0.00003 0.00019 -0.00008 0.00000 -0.00001 -0.00004 0.00002 -0.00009 0.00004 -0.00008 -0.00008 0.00003 0.00001 0.00005 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00005 -0.00006 -0.00001 -0.00030 0.00010 -0.00007 0.00005 0.00022 -0.00003 -0.00002 -0.00008 -0.00003 0.00000 0.00015 0.00011 0.00023 -0.00006 0.00002 -0.00020 -0.00010 -0.00006 -0.00001 0.00007 -0.00001 0.00000 0.00001 -0.00007 -0.00005 0.00012 -0.00006 -0.00006 0.00013 0.00001 -0.00003 0.00001 0.00004 -0.00004 -0.00001 0.00025 -0.00001 0.00013 -0.00021 -0.00026 -0.00018 -0.00012 -0.00024 0.00020 0.00018 0.00099 0.00125 0.00122 -0.00009 -0.00014 0.00002 0.00034 0.00029 0.00045 0.00006 0.00000 0.00017 -0.00047 -0.00084 -0.00061 -0.00072 -0.00110 -0.00086 -0.00053 -0.00090 -0.00067 -0.00006 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00006 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00011 0.00008 0.00007 0.00004 0.00005 0.00005 0.00007 0.00006 -0.00011 -0.00010 -0.00007 -0.00007 -0.00051 0.00003 -0.00042 -0.00010 -0.00026 0.00008 0.00034 -0.00005 0.00013 0.00014 0.00000 0.00011 0.00009 0.00027 -0.00008 -0.00005 0.00002 0.00006 0.00002 0.00006 0.00007 0.00001 0.00001 0.00004 0.00020 0.00018 -0.00011 0.00008 0.00025 -0.00012 -0.00018 0.00011 -0.00005 0.00019 0.00004 -0.00032 0.00024 -0.00008 0.00025 0.00017 0.00017 0.00011 -0.00057 -0.00014 -0.00017 0.00016 0.00001 -0.00008 0.00016 -0.00008 0.00004 -0.00010 0.00007 0.00006 -0.00010 0.00005 -0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00003 0.00050 0.00035 0.00062 -0.00033 -0.00041 -0.00037 -0.00006 -0.00008 0.00056 0.00048 0.00231 0.00274 0.00276 -0.00017 -0.00018 -0.00034 -0.00013 -0.00013 -0.00030 -0.00004 -0.00004 -0.00021 -0.00161 -0.00206 -0.00160 -0.00175 -0.00221 -0.00174 -0.00199 -0.00245 -0.00198 -0.00033 -0.00025 -0.00025 -0.00017 0.00013 0.00015 0.00006 0.00008 0.00020 0.00017 0.00012 0.00010 0.00010 0.00007 0.00008 0.00006 0.00003 0.00003 0.00006 0.00005 -0.00014 -0.00014 -0.00012 -0.00011 2.81915 2.67687 2.79427 2.67426 2.76178 1.87544 2.89626 2.89424 2.09427 2.09434 2.08233 2.09966 2.08442 2.68697 2.66260 2.66377 2.66774 2.06867 2.66716 2.06829 2.67677 2.06875 2.06882 1.98607 1.97994 1.87350 1.90164 1.82954 1.88173 1.99652 1.92215 1.92676 1.92701 1.90802 1.83713 1.92517 1.94699 1.91747 1.93795 1.94117 1.84355 1.90929 1.92560 1.90535 2.12308 2.06342 2.09668 2.13301 2.05701 2.09315 2.09140 2.07133 2.12042 2.09244 2.06768 2.12304 2.09569 2.08807 2.09940 2.09676 2.08754 2.09886 0.81403 2.95836 -1.27185 -0.28606 2.85864 0.80492 -1.31601 2.90837 -0.26291 2.88465 -0.91673 1.21384 -3.00431 -1.09148 1.01926 -3.12783 -3.13218 -1.02144 1.11466 0.96911 3.07985 -1.06724 1.03020 -1.11881 3.06807 3.11191 0.96289 -1.13340 -0.99181 -3.14082 1.04607 -0.01317 3.12234 3.12526 -0.02242 -3.13261 0.00091 0.01204 -3.13762 -3.13401 -0.00043 0.01340 -3.13620 0.00721 3.14102 -3.12608 0.00773 0.00582 3.14061 -3.12750 0.00728 -0.01622 3.13222 3.13321 -0.00154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000027 0.004591 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.344304e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 4 7 5 8 6 22 5 6 13 14 15 16 17 8 9 10 11 18 12 19 12 20 21 1.4921 1.4165 1.4789 1.4152 1.4616 0.9924 1.5325 1.5316 1.1082 1.1082 1.1019 1.111 1.103 1.4217 1.409 1.4096 1.4117 1.0947 1.4114 1.0945 1.4164 1.0947 1.0948 -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 = 0.0001|-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 = 0.0001|-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 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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 14 3 3 3 4 4 16 1 1 8 2 2 7 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 4 4 4 4 4 4 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 7 8 22 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 8 9 9 7 10 10 11 18 18 12 19 19 12 20 20 11 21 21 113.7912 113.431 107.3334 108.9619 104.8202 107.8011 114.3989 110.1414 110.3893 110.4119 109.3108 105.2577 110.3223 111.5406 109.8676 111.0221 111.211 105.6182 109.3879 110.3616 109.1767 121.6534 118.2161 120.1302 122.2165 117.8488 119.9337 119.8261 118.6846 121.4876 119.8847 118.4751 121.6385 120.076 119.6385 120.284 120.1351 119.6096 120.2541 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 7 7 7 4 4 8 8 8 5 5 22 22 22 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 1 1 9 9 1 1 8 8 2 2 7 7 7 7 18 18 8 8 19 19 9 9 20 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 7 7 5 5 5 8 8 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 5 6 13 8 9 4 14 15 7 10 4 16 17 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 2 10 2 10 11 18 11 18 12 19 12 19 12 20 12 20 11 21 11 21 10 21 10 46.6121 169.4816 -72.9076 -16.3712 163.8116 46.1394 -75.3983 166.6422 -15.0953 165.2506 -52.657 69.3905 -172.2922 -62.5273 58.4094 -179.1919 -179.4529 -58.5162 63.8825 55.5281 176.4648 -61.1365 59.1179 -63.9851 175.8793 178.3993 55.2962 -64.8393 -56.7128 -179.8158 60.0486 -0.7357 178.9114 179.0781 -1.2748 -179.4932 0.0433 0.6866 -179.7769 -179.5771 -0.0344 0.7606 -179.6967 0.4075 179.9628 -179.1157 0.4397 0.3319 179.9422 -179.196 0.4142 -0.9213 179.4709 179.5262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 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6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13223 0.85942 0.93806 0.90056 1.00147 1.16767 1.30166 0.19207 0.35020 0.43784 1.13226 0.85939 0.94371 0.89097 1.01866 1.15221 1.29290 0.17118 0.33739 0.42793 1.13226 0.85957 0.94294 0.88960 1.21683 0.98122 1.27519 0.43890 0.20486 0.47960 1.17433 0.81402 0.74763 0.52192 0.86226 0.78972 0.94214 0.02471 0.04227 0.15882 1.17429 0.81414 0.74429 0.61792 0.76134 0.93532 0.93939 0.07206 0.14751 0.15395 1.17431 0.81418 0.74360 0.60750 0.89692 0.80626 0.92712 0.13101 0.10449 0.16436 1.17427 0.81399 0.77056 0.21278 0.78456 0.95197 0.86869 -0.03339 0.00132 0.21370 1.17427 0.81398 0.77067 0.21849 0.90986 0.83009 0.86504 -0.08595 0.05339 0.21311 1.17431 0.81407 0.74929 0.54453 0.92534 0.93119 0.79069 0.04079 0.16894 0.24458 1.17431 0.81407 0.74933 0.54831 0.90709 0.95062 0.78963 0.06551 0.14249 0.24255 1.17436 0.81415 0.75345 0.51152 0.92287 0.93278 0.77593 0.03969 0.06084 0.24303 1.17436 0.81415 0.75366 0.51092 0.94224 0.91401 0.77444 0.14459 -0.04690 0.24401 0.51499 0.21718 0.51533 0.26166 0.51681 0.24981 0.51897 0.27933 0.51861 0.26207 0.51569 0.23285 0.51508 0.22933 0.51990 0.24612 0.51991 0.24569 0.49166 0.14935 0.2458 0.7257 -1.2309 1.4499 -71.2920 -67.0206 -72.5365 -7.7791 4.6458 0.7162 -1.0089 3.2624 -2.2535 -7.7791 4.6458 0.7162 75.3870 -18.9756 0.2216 3.3956 28.9179 -12.8264 -4.5205 3.7041 -3.4276 -2.9424 -2170.9619 -597.2036 -112.0399 -112.5065 63.4155 5.5043 4.0071 -3.8524 -1.5843 -414.4968 -390.6129 -132.3744 28.0829 3.0803 1.9266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919633 0.000000 2.804212 4.939495 0.000000 1.492097 2.473125 2.467421 0.000000 2.461859 1.478885 3.853064 1.532451 0.000000 2.396085 3.862667 1.461608 1.531594 2.575518 0.000000 1.416522 2.483850 4.180790 2.436831 2.785826 3.697906 0.000000 2.478228 1.415211 5.048136 2.792976 2.419589 4.255294 1.421740 0.000000 2.424713 3.761802 5.007813 3.724071 4.185542 4.819954 1.409030 2.453133 0.000000 3.757660 2.419443 6.402889 4.191390 3.708209 5.663569 2.451229 1.409632 2.832561 0.000000 3.721357 4.239484 6.372951 4.861329 5.038248 6.098906 2.440680 2.824874 1.411699 2.450645 0.000000 4.238496 3.717601 6.967893 5.046684 4.847883 6.450638 2.822372 2.441657 2.450184 1.411391 1.416445 0.000000 2.113144 2.697251 2.710741 1.108168 2.178523 2.180932 2.785758 3.013491 3.979247 4.288862 5.017004 5.139642 0.000000 2.702828 2.121124 4.168360 2.180858 1.108204 2.830900 3.043740 2.809664 4.327265 4.010605 5.182535 5.055887 3.099310 0.000000 3.435072 2.063743 4.228649 2.191493 1.101922 2.888042 3.826510 3.307397 5.234519 4.476919 6.039573 5.726565 2.545473 1.808967 0.000000 2.657216 4.156193 2.132076 2.170239 2.792663 1.111032 3.918770 4.506603 4.973823 5.888806 6.251205 6.637820 3.095586 2.592176 3.201621 0.000000 3.376652 4.221208 2.054487 2.176677 2.878230 1.102981 4.571121 4.895961 5.781413 6.289007 7.000587 7.215006 2.524362 3.249798 2.755724 1.804449 0.000000 2.620048 4.639696 4.791983 4.066914 4.804805 4.884290 2.159707 3.436347 1.094664 3.926977 2.192142 3.451933 4.351276 4.885935 5.857036 4.995314 5.919835 0.000000 4.632412 2.608633 7.153828 4.804957 4.047004 6.285715 3.433443 2.157785 3.926733 1.094460 3.453011 2.193274 4.846682 4.374418 4.608339 6.520741 6.773880 5.020958 0.000000 4.595413 5.334146 7.124699 5.835644 6.102057 6.990945 3.430578 3.919595 2.172520 3.443562 1.094731 2.183729 5.975288 6.203156 7.117512 7.114635 7.936828 2.524905 4.363235 0.000000 5.333210 4.589844 8.055027 6.109301 5.821535 7.531907 3.917128 3.431250 3.443159 2.171960 2.183440 1.094767 6.157808 6.014864 6.641525 7.712955 8.271577 4.361853 2.526498 2.520087 0.000000 2.342538 4.928133 0.992396 2.572770 4.014811 1.996358 3.677613 4.758368 4.287939 6.043688 5.682484 6.429819 2.881844 4.255336 4.613656 2.437587 2.870555 3.932330 6.900306 6.349134 7.511134 0.000000 2.0108739 0.6199604 0.4860973 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= 138 138 138 138 138 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 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.96D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.682336495416 -573.718010184458 -0.035673689042 -573.842308121531 -0.124297937073 -573.859390198109 -0.017082076578 -573.865601730247 -0.006211532138 -573.866612449149 -0.001010718901 -573.866618707592 -0.000006258443 -573.866622167533 -0.000003459941 -573.866536483016 0.000085684517 -573.866536462728 0.000000020288 -573.866536621599 -0.000000158871 -573.866536652137 -0.000000030538 -573.866536659670 -0.000000007533 -573.866536659794 -0.000000000124 -573.866536659796 -0.000000000002 -573.866536659808 -0.000000000012 -573.866536660 16 5.720838428545e+02 -2.753852845571e+03 9.016636422304e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66912879e-02 2.85512970e-01 -4.84289948e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018831871 -0.020768361 -0.010774134 0.000459320 0.028239114 0.008519623 -0.024955318 -0.014389392 0.019703674 -0.020003451 0.022122802 -0.003181449 -0.015771687 0.005291590 -0.001500008 0.007035092 0.003613989 -0.005140109 0.017776964 -0.015567777 -0.003277488 0.018986791 0.001596889 0.003778527 0.004639301 -0.008624598 -0.000285289 0.009930167 0.003544058 0.000802852 0.005117296 -0.010893499 -0.001661777 0.010449463 0.005028757 0.002066211 -0.001624436 0.004557908 0.006726347 -0.002881296 -0.004370549 -0.007832574 -0.001890109 0.004187654 0.002759216 0.003750686 0.007673282 -0.012579998 -0.002907086 0.002875984 0.004160591 -0.005550642 -0.003545479 -0.000509055 -0.002380864 0.006232289 0.000334089 0.003278737 -0.005019186 -0.000584892 0.005698363 0.001697071 0.000791041 0.009674578 -0.013482548 -0.002315396 0.028239114 0.009993357 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.879806241697 -573.879817039596 -0.000010797899 -573.879816224541 0.000000815055 -573.879817434481 -0.000001209940 -573.879817444044 -0.000000009564 -573.879817451778 -0.000000007733 -573.879817452168 -0.000000000391 -573.879817452197 -0.000000000029 -573.879817452203 -0.000000000006 -573.879817452 9 5.711705646214e+02 -2.725278448762e+03 8.880300356171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 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 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 -18.805549 -18.802667 -18.764285 -9.977563 -9.973042 -9.970258 -9.968926 -9.960934 -9.911321 -9.910032 -9.908415 -9.908108 -0.996734 -0.963524 -0.932120 -0.784885 -0.730096 -0.689278 -0.663660 -0.633359 -0.585238 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22.452436 22.525182 22.550714 22.570410 22.598707 22.622157 22.660175 22.765650 41.480305 41.545794 41.554827 29.116485 29.116431 29.118863 15.958015 15.957705 15.955861 15.955487 15.958680 15.954665 15.954636 15.956191 15.956476 2.352960 2.641119 2.577427 1.561692 1.669692 1.686715 1.817442 1.760206 1.679263 1.520018 1.427201 1.588646 1.414818 1.422068 1.581398 1.267705 1.392095 1.415879 1.328792 1.447832 1.499530 1.239206 2.339344 1.479505 1.493847 1.758650 1.971287 1.620153 2.065655 2.224589 1.503167 1.877888 1.455496 1.672660 2.205707 1.729714 1.899149 1.618841 1.624749 1.463542 1.404502 1.424888 1.212262 1.578898 1.529616 1.355834 2.026317 1.866583 1.910453 2.011027 1.365031 1.759465 1.211862 1.275625 1.487447 1.421208 1.472494 1.463637 1.372290 1.326859 1.453413 1.705946 2.045961 2.106410 1.523974 1.760722 1.732044 1.747679 1.935723 1.902788 1.750176 1.810766 1.853196 1.805871 2.298120 2.155626 1.808391 1.892602 1.708489 2.098701 2.339001 2.829659 1.945464 2.369090 2.393301 2.166390 3.030630 2.702996 2.962801 2.834001 2.831453 2.738235 2.815415 2.953703 2.916731 2.867621 2.837968 2.856863 2.853683 2.931395 2.831629 2.791617 2.924948 2.625316 2.781275 2.633270 2.799006 2.686813 2.693650 2.960588 2.731174 2.872134 2.879770 4.784539 5.393711 5.469757 57.406410 57.415061 57.407598 57.397511 57.399043 57.382999 57.393441 57.396208 57.382250 105.851436 105.842729 105.839957 5.711705646214D+02 PT702.800S 2017-04-24T17:28:58.000+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 O C C C C C C C C C H H H H H H H H H H -0.281198 -0.226598 -0.420956 -0.077824 -0.360222 -0.369746 0.241563 0.237040 -0.383742 -0.383904 -0.228606 -0.225479 0.267828 0.223011 0.233387 0.201703 0.219321 0.251462 0.255582 0.233980 0.234398 0.358999 0.00000 -9.97026 -9.96893 -9.96093 -9.91132 -9.91003 -9.90841 -9.90811 -0.99673 -0.96352 -0.93212 -0.78488 -0.73010 -0.68928 -0.66366 -0.63336 -0.58524 -0.56123 -0.52455 -0.49962 -0.48305 -0.46166 -0.43837 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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 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 -18.80555 -18.80267 -18.76428 -9.97756 -9.97304 -9.97026 -9.96893 -9.96093 -9.91132 -9.91003 -9.90841 -9.90811 -0.99673 -0.96352 -0.93212 -0.78488 -0.73010 -0.68928 -0.66366 -0.63336 -0.58524 -0.56123 -0.52455 -0.49962 -0.48305 -0.46166 -0.43837 -0.42495 -0.41024 -0.39981 -0.39025 -0.38280 -0.37813 -0.35669 -0.34167 -0.33141 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13235 0.85934 0.94247 0.92298 0.97982 1.14834 1.29280 0.21939 0.36881 0.45212 1.13237 0.85931 0.94874 0.91028 0.99529 1.13118 1.29014 0.19744 0.35206 0.44269 1.13236 0.85948 0.94825 0.90566 1.17588 0.97676 1.28299 0.42384 0.23370 0.49409 1.17444 0.81402 0.74858 0.53838 0.83799 0.77786 0.93644 0.02504 0.04472 0.16837 1.17438 0.81415 0.74441 0.62863 0.73410 0.92946 0.93590 0.07077 0.14031 0.15834 1.17438 0.81420 0.74152 0.62463 0.89377 0.77933 0.92360 0.12899 0.09625 0.16271 1.17438 0.81403 0.76906 0.26605 0.76430 0.93808 0.85453 -0.03242 -0.02576 0.21947 1.17437 0.81402 0.76886 0.27346 0.89349 0.81279 0.85202 -0.08430 0.03684 0.21871 1.17435 0.81411 0.74938 0.55606 0.91591 0.92463 0.78712 0.04039 0.15864 0.24911 1.17435 0.81411 0.74948 0.55979 0.89615 0.94573 0.78567 0.06551 0.13226 0.24681 1.17440 0.81419 0.75332 0.52524 0.91236 0.92494 0.77160 0.04259 0.06017 0.24648 1.17440 0.81419 0.75346 0.52480 0.93532 0.90252 0.77056 0.14195 -0.04152 0.24736 0.51090 0.22769 0.51026 0.26994 0.51244 0.25725 0.51140 0.29247 0.51402 0.27177 0.51162 0.24247 0.51117 0.23834 0.51549 0.25436 0.51552 0.25399 0.48165 0.16081 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 O C C C C C C C C C H H H H H H H H H H -0.318410 -0.259507 -0.433010 -0.065844 -0.330454 -0.339388 0.258281 0.239739 -0.369683 -0.369865 -0.225280 -0.223036 0.261409 0.219797 0.230317 0.196138 0.214210 0.245912 0.250485 0.230149 0.230492 0.357549 0.00000 1.77618155e-01 3.38672677e-01 -3.83909830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4515 0.8608 -0.9758 1.3773 -71.4758 -67.0654 -72.8500 -8.9787 3.9657 0.3834 -1.0121 3.3984 -2.3863 -8.9787 3.9657 0.3834 80.6224 -18.6982 1.3165 4.7163 33.2876 -9.7081 -5.7457 4.0419 -2.1179 -1.6547 -2257.6968 -623.9987 -113.1914 -132.2974 53.4806 0.8835 3.4484 -6.8673 -1.8898 -438.7197 -404.6621 -138.2853 24.4769 -0.3036 1.8641 0 -573.8798175 4.167E-9 5.953E-5 -0.7524552,2.526591,-1.7741358,-6.6754314,2.9484249,0.2850529 C01 [X(C9H10O3)] 0.1776182 0.3386727 -0.3839098 @ -0.000146931 0.000133991 0.000033009 -0.000127841 -0.000025561 -0.000040096 -0.000032855 0.000080109 -0.000043921 0.000034681 -0.000220933 -0.000042313 0.000117502 0.000134421 0.000042172 0.000026568 -0.000111017 0.000036348 0.000046749 -0.000152231 -0.000023347 0.000087969 0.000116222 0.000031240 -0.000003417 0.000032523 0.000002420 -0.000014868 -0.000036135 -0.000002535 0.000004913 -0.000009281 -0.000006342 0.000002545 -0.000008231 -0.000003636 -0.000000751 0.000036836 0.000039306 -0.000015700 -0.000017447 -0.000033560 0.000022423 0.000013794 0.000010854 -0.000007124 0.000031818 -0.000027297 0.000007554 0.000042555 0.000031045 -0.000030901 -0.000011947 -0.000009129 -0.000007075 0.000017982 0.000003434 -0.000004487 -0.000013943 -0.000013193 0.000005186 -0.000002640 0.000001033 0.000035860 -0.000030886 0.000014506 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000019314 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27297.inp" -scrdir="/scratch/" chk=000019314-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019314 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000213 0.000061 0.009220 0.002230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.391840e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 692.1980105023 140 328 140 44 44 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.919633 0.000000 2.804212 4.939494 0.000000 1.492097 2.473124 2.467421 0.000000 2.461859 1.478885 3.853064 1.532451 0.000000 2.396085 3.862666 1.461608 1.531594 2.575517 0.000000 1.416521 2.483849 4.180790 2.436831 2.785825 3.697906 0.000000 2.478228 1.415211 5.048137 2.792976 2.419589 4.255294 1.421740 0.000000 2.424713 3.761802 5.007813 3.724071 4.185541 4.819953 1.409030 2.453133 0.000000 3.757660 2.419443 6.402890 4.191390 3.708209 5.663569 2.451229 1.409632 2.832562 0.000000 3.721357 4.239484 6.372951 4.861330 5.038248 6.098906 2.440681 2.824874 1.411700 2.450646 0.000000 4.238496 3.717602 6.967893 5.046685 4.847883 6.450638 2.822372 2.441657 2.450184 1.411391 1.416446 0.000000 2.113145 2.697251 2.710741 1.108169 2.178523 2.180932 2.785758 3.013491 3.979247 4.288862 5.017004 5.139642 0.000000 2.702828 2.121124 4.168361 2.180858 1.108204 2.830901 3.043739 2.809664 4.327265 4.010605 5.182535 5.055887 3.099311 0.000000 3.435072 2.063743 4.228648 2.191493 1.101922 2.888042 3.826509 3.307398 5.234519 4.476919 6.039574 5.726565 2.545474 1.808968 0.000000 2.657216 4.156193 2.132077 2.170239 2.792663 1.111033 3.918771 4.506604 4.973823 5.888807 6.251206 6.637820 3.095587 2.592177 3.201621 0.000000 3.376652 4.221208 2.054487 2.176677 2.878230 1.102981 4.571121 4.895962 5.781413 6.289008 7.000587 7.215006 2.524363 3.249798 2.755724 1.804449 0.000000 2.620048 4.639696 4.791984 4.066915 4.804805 4.884290 2.159708 3.436347 1.094663 3.926977 2.192142 3.451933 4.351276 4.885934 5.857035 4.995314 5.919835 0.000000 4.632412 2.608634 7.153829 4.804957 4.047004 6.285715 3.433443 2.157785 3.926734 1.094460 3.453012 2.193274 4.846683 4.374417 4.608339 6.520741 6.773880 5.020958 0.000000 4.595412 5.334146 7.124699 5.835643 6.102056 6.990945 3.430578 3.919594 2.172520 3.443561 1.094730 2.183729 5.975288 6.203155 7.117512 7.114635 7.936828 2.524905 4.363234 0.000000 5.333210 4.589844 8.055027 6.109302 5.821535 7.531908 3.917128 3.431250 3.443160 2.171960 2.183440 1.094768 6.157809 6.014864 6.641525 7.712955 8.271577 4.361853 2.526499 2.520087 0.000000 2.342538 4.928133 0.992397 2.572770 4.014811 1.996357 3.677613 4.758368 4.287938 6.043688 5.682484 6.429818 2.881843 4.255335 4.613656 2.437588 2.870555 3.932330 6.900306 6.349134 7.511134 0.000000 C9H10O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,10,9,6,5,4,8,7,3,2,1/CRV:1.3,2.3,3.3,4.3,8.3,9.3/rA:22OOOCCCC3C3C3C3C3C3HHHHHHHHHH/rB:;;s1;s2s4;s3s4;s1;s2s7;s7;s8;s9;s10s11;s4;s5;s5;s6;s6;s9;s10;s11;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.0108738 0.6199604 0.4860973 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= 4278 NPrTT= 22018 LenC2= 4044 LenP2D= 14302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 6.96D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -573.710871579689 -573.733742673934 -0.022871094245 -573.854984512935 -0.121241839001 -573.872671509534 -0.017686996599 -573.878602257587 -0.005930748053 -573.879806129054 -0.001203871467 -573.879815715674 -0.000009586621 -573.879820704076 -0.000004988401 -573.879828523394 -0.000007819318 -573.879828459701 0.000000063693 -573.879828675881 -0.000000216180 -573.879828701601 -0.000000025720 -573.879828711653 -0.000000010052 -573.879828711852 -0.000000000199 -573.879828711865 -0.000000000013 -573.879828711869 -0.000000000004 -573.879828712 16 5.711705141826e+02 -2.725278336177e+03 8.880299827805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 939524096 MDV= 890731406 LenX= 890731406 LenY= 890711365 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= 9870 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= 939523732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121532. 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= 9870 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= 6.12D-15 1.45D-09 XBig12= 2.42D+02 9.28D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.12D-15 1.45D-09 XBig12= 6.72D+01 1.68D+00. 66 vectors produced by pass 2 Test12= 6.12D-15 1.45D-09 XBig12= 3.96D-01 9.07D-02. 66 vectors produced by pass 3 Test12= 6.12D-15 1.45D-09 XBig12= 2.20D-04 1.44D-03. 43 vectors produced by pass 4 Test12= 6.12D-15 1.45D-09 XBig12= 2.55D-08 1.77D-05. 6 vectors produced by pass 5 Test12= 6.12D-15 1.45D-09 XBig12= 2.87D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 6.12D-15 1.45D-09 XBig12= 6.45D-16 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 315 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.464 9.398 108.156 2.786 -2.702 56.872 245.076 12.397 220.663 6.433 -12.323 89.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760.500S 2017-04-24T17:32:32.000+02:00 -18.80555 -18.80267 -18.76428 -9.97756 -9.97304 -9.97026 -9.96893 -9.96093 -9.91132 -9.91003 -9.90842 -9.90811 -0.99673 -0.96352 -0.93212 -0.78489 -0.73010 -0.68928 -0.66366 -0.63336 -0.58524 -0.56123 -0.52455 -0.49962 -0.48305 -0.46166 -0.43837 -0.42495 -0.41024 -0.39981 -0.39025 -0.38280 -0.37813 -0.35670 -0.34167 -0.33141 -0.32670 -0.29740 -0.28920 -0.28016 -0.27181 -0.22712 -0.21443 -0.19200 -0.03967 -0.02907 0.00137 0.05502 0.06437 0.07378 0.09928 0.10372 0.11247 0.11749 0.13474 0.13852 0.14449 0.15568 0.16061 0.16719 0.17813 0.18510 0.19858 0.21335 0.22241 0.23359 0.24721 0.26182 0.26582 0.27376 0.28735 0.29916 0.32883 0.33799 0.34298 0.34543 0.35221 0.35822 0.36255 0.37395 0.37958 0.39389 0.40275 0.40838 0.41141 0.42089 0.43476 0.45299 0.47681 0.48805 0.50346 0.53601 0.59911 0.60780 0.62133 0.62170 0.64743 0.66509 0.69376 0.73551 0.80919 0.83025 0.84256 0.85818 0.87319 0.89494 0.90990 0.92750 0.94068 0.96234 0.99604 1.00594 1.03401 1.04014 1.05967 1.07734 1.11634 1.12782 1.14101 1.18025 1.18839 1.19051 1.29233 1.32391 1.45832 1.63928 1.77046 1.77526 22.27204 22.45244 22.52518 22.55071 22.57041 22.59871 22.62216 22.66017 22.76565 41.48031 41.54579 41.55483 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 O C C C C C C C C C H H H H H H H H H H -0.318403 -0.259501 -0.433008 -0.065850 -0.330441 -0.339388 0.258284 0.239705 -0.369680 -0.369862 -0.225280 -0.223035 0.261410 0.219794 0.230309 0.196139 0.214212 0.245913 0.250487 0.230151 0.230493 0.357551 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.318403 -0.259501 -0.075457 0.195560 0.119662 0.070963 0.258284 0.239705 -0.123767 -0.119374 0.004871 0.007458 0.00000 -1.78575391e-01 3.38455750e-01 3.83663506e-01 1.43463590e+02 9.39766189e+00 1.08156272e+02 2.78635668e+00 -2.70205765e+00 5.68719968e+01 -10.4139 -0.0006 0.0004 0.0008 5.7855 10.8705 67.6938 83.9685 137.8393 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 67.6850 83.9647 137.8293 172.6379 222.8957 288.7584 313.2891 373.7843 443.1946 448.7598 460.3735 478.2149 489.1276 543.8998 565.9886 636.1998 710.6209 716.2227 754.5019 798.6481 847.1781 864.9329 921.9225 932.4026 952.5173 967.4043 999.3108 1024.8509 1057.9668 1075.4310 1084.7830 1111.7796 1161.5449 1162.5634 1194.1833 1216.4684 1237.3044 1264.1295 1275.5303 1317.5357 1345.9506 1362.8034 1388.1256 1394.2164 1443.2090 1455.7244 1464.8460 1475.2941 1592.5176 1612.4995 2964.5629 2992.4134 3013.3346 3079.4871 3098.2183 3138.7021 3151.5351 3163.8242 3176.2026 3548.2428 6.1149 3.6455 3.5706 3.2349 3.3514 5.0094 4.2562 4.4049 1.2476 3.0415 3.0920 6.0980 3.8040 4.4147 4.7409 4.2385 4.3041 5.2619 1.2407 4.1082 1.4025 4.6801 1.5847 1.3702 8.9065 1.2952 5.0968 2.0227 2.5690 2.5905 2.7444 2.0360 1.4498 1.4343 1.2408 1.2555 2.4990 1.4385 1.3998 1.2864 1.1866 1.4905 2.3053 1.8944 2.2253 1.1508 1.1599 2.5157 7.5461 7.0862 1.0682 1.0685 1.0804 1.0960 1.1005 1.0852 1.0898 1.0948 1.1007 1.0655 0.0165 0.0151 0.0400 0.0568 0.0981 0.2461 0.2461 0.3626 0.1444 0.3609 0.3861 0.8216 0.5362 0.7695 0.8948 1.0108 1.2806 1.5903 0.4161 1.5439 0.5931 2.0629 0.7936 0.7018 4.7610 0.7142 2.9988 1.2517 1.6941 1.7653 1.9027 1.4828 1.1525 1.1421 1.0426 1.0946 2.2541 1.3544 1.3419 1.3157 1.2665 1.6310 2.6172 2.1696 2.7308 1.4369 1.4664 3.2260 11.2757 10.8558 5.5311 5.6372 5.7798 6.1240 6.2239 6.2990 6.3774 6.4566 6.5425 7.9037 0.8222 6.0236 5.6983 0.2896 5.9116 0.6943 8.8896 6.7093 187.8994 2.0253 2.7558 5.0507 15.6046 0.7702 2.5204 2.9848 0.0912 12.3377 111.7278 29.5975 0.0549 43.7179 7.4918 6.1185 64.4781 0.0174 61.3213 12.1723 44.0579 20.6898 16.6311 1.2530 4.0890 8.3017 32.4852 23.8961 197.3642 16.4470 22.5243 8.9725 27.7149 14.3056 32.9303 12.5008 5.5185 6.9787 9.4649 166.3702 21.7148 3.7267 44.0851 38.2585 47.8607 16.2174 30.0194 0.9913 11.7823 14.5052 12.9364 9.6838 8 8 8 6 6 6 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