Gaussian 09 GINC-KIMIK2105 CBGUSER 000116062 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.1332609999999 0 1 AuxInfo=1/0/N:14,13,12,10,11,8,9,7,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.4/rA:27SP4OOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5308.inp" -scrdir="/scratch/" chk=000116062.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116062 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R26 R27 1 1 2 2 2 3 4 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 2 6 3 4 5 12 27 8 9 10 11 13 10 15 11 16 17 18 14 19 20 21 22 23 24 25 26 2.1047 1.7822 1.6248 1.6248 1.5064 1.4171 0.981 1.3949 1.3947 1.3949 1.395 1.4913 1.3949 1.0872 1.3949 1.0864 1.0868 1.0868 1.5138 1.0944 1.0923 1.0953 1.0953 1.0945 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 1 1 1 3 3 4 2 2 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 14 14 19 7 7 7 21 21 22 12 12 12 24 24 25 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 3 4 5 4 5 5 12 27 8 9 9 11 13 13 10 15 15 11 16 16 8 17 17 9 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 97.093 111.0064 109.1185 110.757 102.2769 111.9777 111.3984 120.1202 118.6637 119.9969 120.0025 120.0005 120.0009 119.996 120.0031 120.0011 121.0492 118.9497 120.0067 121.273 118.7181 119.9954 120.6869 119.3175 119.9953 120.6826 119.3221 109.0091 109.2303 110.3 109.8294 109.92 108.5395 111.1427 111.1548 110.0644 106.99 108.6962 108.6916 110.945 110.5577 110.6454 108.8295 108.8423 106.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 2 2 1 4 5 1 3 5 2 2 2 1 1 9 9 1 1 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 15 15 6 6 16 16 3 3 3 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 12 2 2 2 6 6 3 3 3 4 4 4 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 3 4 5 8 9 12 12 12 27 27 27 14 19 20 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 21 22 23 21 22 23 7 17 7 17 7 18 7 18 24 25 26 24 25 26 24 25 26 -65.0461 -177.0197 60.0011 -89.993 89.9958 -55.6389 60.6319 -179.9964 -170.1206 72.2525 -47.5253 179.9949 -59.9943 59.2205 -179.9994 0.0326 0.0118 -179.9562 -179.9906 0.5456 -0.0018 -179.4657 0.0175 179.8802 -179.9848 -0.1221 -0.0075 -179.9948 179.9948 0.0076 -149.4948 -30.4441 90.0316 30.5029 149.5536 -89.9707 -0.0197 -179.8842 179.949 0.0844 -0.0003 179.9871 179.4772 -0.5354 179.5506 -59.6095 58.6358 59.9105 -179.2496 -61.0043 -59.4423 61.3975 179.6429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 162 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6341 LenP2D= 20016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 7.95D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00452 0.00529 0.00609 0.00666 0.00738 0.01157 0.01632 0.01923 0.02155 0.02158 0.02168 0.02176 0.02180 0.02204 0.02238 0.05421 0.05673 0.05728 0.05848 0.07183 0.07303 0.10255 0.11254 0.12235 0.12894 0.13589 0.14258 0.15936 0.15983 0.15999 0.16004 0.16007 0.16015 0.16018 0.16044 0.16066 0.16206 0.17378 0.18827 0.21306 0.22080 0.22238 0.22978 0.24166 0.24788 0.25345 0.25927 0.26453 0.26797 0.31112 0.33604 0.34190 0.34203 0.34225 0.34258 0.34317 0.34449 0.34503 0.34639 0.35165 0.35189 0.35208 0.35372 0.37380 0.42225 0.42654 0.43966 0.46111 0.46480 0.46662 0.46805 0.48815 0.51336 0.73519 RFO step: Lambda=-3.11431827D-08. 1 2 3 0.00243916 0.00000356 0.00000000 0.00000256 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 4.40851 3.48275 3.24474 3.28860 2.99709 2.82754 1.87215 2.67404 2.67208 2.68456 2.68067 2.86845 2.66477 2.06712 2.66962 2.06899 2.07212 2.07190 2.88155 2.08741 2.09299 2.08534 2.08792 2.09232 2.09002 2.08424 2.08395 1.73414 1.89290 1.73034 2.03777 1.74419 1.98261 2.03915 2.09223 2.00718 2.10899 2.07325 2.09940 2.06311 2.10682 2.11311 2.08401 2.09639 2.10268 2.08745 2.09334 2.10238 2.11828 2.08518 2.07972 2.11396 2.08703 2.08217 1.84495 1.89200 1.89765 1.96196 1.95702 1.90737 1.94862 1.94575 1.93525 1.88630 1.87596 1.86848 1.91342 1.93419 1.93103 1.89659 1.89364 1.89412 -1.45119 3.02097 0.81518 -1.16024 2.04082 -0.93095 0.87037 3.05574 -1.61021 2.74065 0.59463 3.08841 -1.08766 0.98415 -3.08587 0.07130 -0.00463 -3.13065 3.07180 -0.06541 -0.01066 3.13532 -0.00491 3.13858 -3.12800 0.01549 -0.01075 3.13912 3.11227 -0.02105 -2.85506 -0.74329 1.33675 0.30557 2.41734 -1.78581 0.01254 -3.13094 3.13850 -0.00499 0.01854 -3.13131 -3.12746 0.00587 3.13702 -1.05270 1.04919 1.07609 -3.11363 -1.01173 -1.08109 1.01238 3.11428 -0.00002 0.00002 0.00002 -0.00006 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00004 0.00012 -0.00014 -0.00042 0.00012 -0.00007 -0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00029 0.00006 -0.00042 -0.00019 -0.00001 0.00033 0.00003 0.00043 0.00032 -0.00035 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00003 0.00004 0.00006 0.00000 -0.00006 -0.00001 0.00001 0.00000 0.00008 -0.00003 0.00003 0.00011 -0.00015 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00003 0.00004 -0.00002 -0.00005 0.00004 0.00017 0.00028 0.00006 0.00025 0.00017 0.00030 0.00036 0.00063 0.00529 0.00502 0.00499 -0.00208 -0.00192 -0.00196 0.00004 -0.00008 0.00012 -0.00001 -0.00003 -0.00003 -0.00013 -0.00013 -0.00004 0.00000 -0.00008 -0.00004 0.00003 -0.00006 0.00007 -0.00002 -0.00203 -0.00202 -0.00207 -0.00207 -0.00206 -0.00211 -0.00003 -0.00007 0.00009 0.00005 0.00005 0.00014 0.00005 0.00015 -0.00056 -0.00059 -0.00050 -0.00064 -0.00067 -0.00057 -0.00056 -0.00059 -0.00050 -0.00011 0.00011 0.00004 -0.00018 0.00000 -0.00006 -0.00004 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00011 0.00002 -0.00005 0.00013 -0.00004 -0.00012 0.00005 0.00013 0.00021 -0.00004 0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00009 -0.00011 0.00008 -0.00004 0.00003 -0.00003 0.00002 -0.00005 0.00002 0.00000 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00020 0.00027 0.00017 0.00009 0.00031 0.00078 0.00071 0.00068 -0.00085 -0.00085 -0.00069 -0.00129 -0.00143 -0.00145 -0.00014 0.00024 -0.00037 0.00002 -0.00001 -0.00009 0.00021 0.00013 -0.00006 0.00001 -0.00017 -0.00010 -0.00010 0.00012 0.00001 0.00023 -0.00112 -0.00119 -0.00119 -0.00124 -0.00130 -0.00130 0.00029 0.00023 -0.00009 -0.00016 0.00003 -0.00019 0.00011 -0.00011 -0.00029 -0.00021 -0.00028 -0.00021 -0.00013 -0.00020 -0.00013 -0.00005 -0.00012 -0.00007 0.00023 -0.00010 -0.00060 0.00012 -0.00013 -0.00007 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00014 0.00031 0.00000 -0.00029 -0.00023 -0.00013 0.00038 0.00015 0.00065 0.00028 -0.00034 0.00005 -0.00002 -0.00004 0.00006 -0.00007 0.00007 -0.00001 -0.00002 -0.00001 0.00003 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 0.00010 -0.00006 0.00012 0.00000 -0.00007 -0.00008 0.00001 -0.00003 0.00004 -0.00003 0.00005 -0.00004 -0.00002 0.00002 0.00001 0.00004 -0.00006 0.00001 0.00037 0.00055 0.00023 0.00034 0.00048 0.00108 0.00107 0.00131 0.00444 0.00417 0.00430 -0.00337 -0.00335 -0.00341 -0.00010 0.00016 -0.00025 0.00001 -0.00004 -0.00013 0.00008 0.00000 -0.00010 0.00000 -0.00025 -0.00015 -0.00007 0.00006 0.00008 0.00020 -0.00315 -0.00321 -0.00326 -0.00331 -0.00336 -0.00341 0.00026 0.00016 0.00000 -0.00011 0.00008 -0.00005 0.00016 0.00004 -0.00086 -0.00081 -0.00078 -0.00084 -0.00080 -0.00077 -0.00069 -0.00064 -0.00061 4.40844 3.48298 3.24464 3.28800 2.99722 2.82741 1.87208 2.67400 2.67210 2.68455 2.68067 2.86845 2.66478 2.06712 2.66963 2.06899 2.07213 2.07190 2.88155 2.08740 2.09304 2.08532 2.08795 2.09232 2.09003 2.08423 2.08395 1.73428 1.89322 1.73035 2.03748 1.74396 1.98248 2.03953 2.09238 2.00783 2.10927 2.07291 2.09945 2.06309 2.10677 2.11317 2.08394 2.09647 2.10267 2.08743 2.09334 2.10241 2.11834 2.08516 2.07968 2.11395 2.08703 2.08218 1.84505 1.89194 1.89776 1.96195 1.95695 1.90730 1.94863 1.94572 1.93530 1.88626 1.87601 1.86844 1.91339 1.93422 1.93104 1.89663 1.89358 1.89413 -1.45082 3.02151 0.81541 -1.15989 2.04130 -0.92987 0.87144 3.05705 -1.60577 2.74482 0.59893 3.08504 -1.09101 0.98074 -3.08597 0.07147 -0.00488 -3.13063 3.07176 -0.06554 -0.01058 3.13531 -0.00501 3.13858 -3.12825 0.01534 -0.01082 3.13917 3.11234 -0.02084 -2.85821 -0.74650 1.33349 0.30227 2.41398 -1.78922 0.01280 -3.13079 3.13849 -0.00509 0.01862 -3.13136 -3.12730 0.00591 3.13616 -1.05351 1.04841 1.07525 -3.11442 -1.01250 -1.08178 1.01174 3.11366 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000009 0.009737 0.002440 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.991428e-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 R26 R27 1 1 2 2 2 3 4 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 2 6 3 4 5 12 27 8 9 10 11 13 10 15 11 16 17 18 14 19 20 21 22 23 24 25 26 2.3329 1.843 1.717 1.7403 1.586 1.4963 0.9907 1.415 1.414 1.4206 1.4186 1.5179 1.4101 1.0939 1.4127 1.0949 1.0965 1.0964 1.5248 1.1046 1.1076 1.1035 1.1049 1.1072 1.106 1.1029 1.1028 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 2 1 1 1 3 3 4 2 2 1 1 8 10 10 11 6 6 10 6 6 11 7 7 8 7 7 9 3 3 3 14 14 19 7 7 7 21 21 22 12 12 12 24 24 25 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 3 4 5 4 5 5 12 27 8 9 9 11 13 13 10 15 15 11 16 16 8 17 17 9 18 18 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 99.3587 108.4554 99.1414 116.7554 99.9349 113.5954 116.8346 119.876 115.0031 120.8364 118.7885 120.2868 118.2073 120.7117 121.0724 119.4048 120.1145 120.4745 119.602 119.9398 120.4577 121.3686 119.472 119.1594 121.1212 119.5778 119.2994 105.708 108.4037 108.7272 112.4118 112.1288 109.2844 111.6476 111.4831 110.8819 108.0769 107.4847 107.0562 109.6307 110.8212 110.6399 108.6665 108.4975 108.5254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 2 2 1 4 5 1 3 5 2 2 2 1 1 9 9 1 1 8 8 11 11 13 13 10 10 13 13 10 10 10 11 11 11 6 6 15 15 6 6 16 16 3 3 3 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 2 2 2 6 6 3 3 3 4 4 4 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 3 4 5 8 9 12 12 12 27 27 27 14 19 20 10 15 10 15 11 16 11 16 8 17 8 17 9 18 9 18 21 22 23 21 22 23 7 17 7 17 7 18 7 18 24 25 26 24 25 26 24 25 -83.1473 173.0886 46.7061 -66.4767 116.9305 -53.3395 49.8686 175.0809 -92.258 157.0278 34.07 176.9529 -62.3184 56.3875 -176.8073 4.0854 -0.2655 -179.3728 176.0012 -3.7477 -0.6108 179.6403 -0.2815 179.8273 -179.2213 0.8875 -0.6161 179.8582 178.3197 -1.206 -163.5827 -42.5875 76.5899 17.5081 138.5033 -102.3193 0.7187 -179.3898 179.8227 -0.2858 1.062 -179.411 -179.1904 0.3366 179.7379 -60.3154 60.1144 61.6556 -178.3977 -57.9679 -61.9416 58.0051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 219.1332609999999 AuxInfo=1/0/N:14,13,12,10,11,8,9,7,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.4/rA:27SP4OOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.104686 0.000000 3.085716 1.624848 0.000000 3.051183 1.624796 2.530383 0.000000 2.991044 1.506426 2.596448 2.587532 0.000000 1.782151 2.920973 3.408352 4.366798 3.285206 0.000000 4.571898 5.263713 5.258263 6.862826 5.141463 2.789747 0.000000 2.758160 3.650387 4.352842 5.125281 3.428600 1.394888 2.416003 0.000000 2.758105 3.650382 3.507463 5.087532 4.201160 1.394729 2.415994 2.415885 0.000000 4.058455 4.786861 5.192802 6.347044 4.424685 2.416066 1.394895 1.394930 2.789751 0.000000 4.058368 4.786720 4.507569 6.316466 5.046908 2.415940 1.394952 2.789757 1.394864 2.416089 0.000000 3.492165 2.638046 1.417111 3.050343 3.909885 4.000318 5.892011 5.199224 3.785456 6.032432 4.866778 0.000000 6.063224 6.658895 6.527155 8.274423 6.417184 4.281073 1.491326 3.781759 3.781798 2.499955 2.500093 7.148668 0.000000 4.857954 3.933918 2.386916 4.393412 4.966232 4.995519 6.311107 6.139043 4.433988 6.717685 5.205434 1.513825 7.359734 0.000000 2.911687 3.730888 4.769702 5.034229 3.270148 2.166151 3.394115 1.087236 3.408122 2.143857 3.876863 5.719700 4.642666 6.796400 0.000000 2.915421 3.739399 3.307458 4.973681 4.615596 2.167638 3.391695 3.408785 1.086386 3.875918 2.140595 3.173093 4.639603 3.745794 4.319917 0.000000 4.905580 5.547591 6.068890 7.070038 4.944840 3.396263 2.161960 2.147430 3.876456 1.086762 3.405519 7.010375 2.718635 7.696498 2.453332 4.962666 0.000000 4.905551 5.548170 4.998157 7.021748 5.914286 3.396184 2.162001 3.876507 2.147455 3.405523 1.086805 5.146311 2.718778 5.203282 4.963648 2.449124 4.311297 0.000000 3.845061 2.883390 2.056115 2.666410 4.235282 4.737708 6.869648 5.925168 4.707117 6.890761 5.876158 1.094424 8.173417 2.147893 6.304765 4.083084 7.841249 6.195280 0.000000 3.007314 2.893218 2.067662 3.471237 4.248807 3.484977 5.454696 4.814893 3.148221 5.655860 4.326062 1.092253 6.749158 2.147414 5.412989 2.369325 6.690349 4.591312 1.775091 0.000000 6.538681 7.259720 6.984370 8.848394 7.199281 4.786486 2.145281 4.523288 4.025829 3.362390 2.655776 7.415082 1.095346 7.507812 5.459332 4.707196 3.700890 2.471002 8.462618 6.925317 0.000000 6.538811 7.259593 7.322676 8.864142 6.894229 4.786632 2.145390 4.025797 4.523518 2.655558 3.362764 8.014948 1.095293 8.336859 4.711791 5.455983 2.470958 3.701075 9.002939 7.591632 1.760846 0.000000 6.520172 6.781683 6.517604 8.403027 6.410022 4.768648 2.131171 4.265151 4.264937 3.015408 3.015107 7.229882 1.094477 7.295097 5.083182 5.081595 3.135483 3.135492 8.273626 6.983225 1.779391 1.779297 0.000000 5.459754 4.778981 3.342787 5.059715 5.938869 5.694459 7.019862 6.930403 5.024892 7.513872 5.802919 2.161258 8.041823 1.093542 7.617943 4.167779 8.532862 5.671348 2.495752 2.493052 8.067745 9.038231 8.040347 0.000000 4.967047 4.207748 2.650605 5.007844 5.057319 4.707542 5.566326 5.767436 3.933258 6.138132 4.458805 2.157530 6.487257 1.095027 6.543395 3.326250 7.109126 4.335472 3.061567 2.500552 6.585347 7.505439 6.373032 1.779855 0.000000 5.511130 4.203351 2.644335 4.493905 5.049492 5.691239 6.949873 6.716741 5.255583 7.285077 5.964504 2.158582 7.949197 1.094962 7.294560 4.693325 8.195427 5.996623 2.499039 3.061196 8.175920 8.921358 7.757241 1.779945 1.759398 0.000000 3.977734 2.265238 2.895890 0.980964 2.841380 5.159316 7.501365 5.821362 5.845815 6.979711 6.999970 3.492448 8.860321 4.632619 5.691366 5.745000 7.645888 7.679778 3.014814 4.131395 9.474612 9.463447 8.886138 5.331068 5.302701 4.497386 0.000000 0.8838088 0.3499714 0.2946060 -9.96091 -9.94491 -9.92250 -9.91917 -9.91520 -9.91080 -9.90872 -9.89437 -9.89377 -7.71263 -6.48172 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180 181 182 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|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|V|V|V|V|V|V|V|V|V -88.10748 -76.50277 -18.79545 -18.79439 -18.72265 -9.96091 -9.94491 -9.92250 -9.91917 -9.91520 -9.91080 -9.90872 -9.89437 -9.89377 -7.71263 -6.48172 -5.73571 -5.73055 -5.72087 -4.69774 -4.69703 -4.69644 -1.02179 -0.96598 -0.90124 -0.80998 -0.75616 -0.71129 -0.69404 -0.69301 -0.62691 -0.59478 -0.57231 -0.56630 -0.53383 -0.50698 -0.47383 -0.44900 -0.43481 -0.42125 -0.40981 -0.39886 -0.38930 -0.38889 -0.37407 -0.36416 -0.35860 -0.34941 -0.34128 -0.33201 -0.32563 -0.31467 -0.31285 -0.29838 -0.28674 -0.26432 -0.25601 -0.24197 -0.23684 -0.23095 -0.21809 -0.07091 -0.04671 -0.02688 -0.00766 0.04310 0.05309 0.07748 0.08140 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AuxInfo=1/0/N:13,10,11,8,9,7,6,1;14,12,4,5,3,2/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;4.1/rA:27S1POOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332884 0.000000 3.305555 1.717042 0.000000 3.124227 1.740251 2.647219 0.000000 3.359913 1.585994 2.764721 2.834730 0.000000 1.842990 3.199575 3.916714 4.574364 3.602770 0.000000 4.685701 5.628963 6.036139 7.223508 5.466846 2.844487 0.000000 2.841219 3.637450 4.608326 5.095977 3.408673 1.415042 2.468233 0.000000 2.811762 4.224593 4.458026 5.598188 4.763272 1.414005 2.465671 2.453559 0.000000 4.148552 4.877403 5.619354 6.433818 4.466074 2.439308 1.420611 1.410136 2.820526 0.000000 4.131853 5.336623 5.511458 6.843660 5.572658 2.443075 1.418551 2.825523 1.412701 2.436278 0.000000 3.660251 2.783267 1.496270 3.063784 4.140749 4.566984 6.817280 5.563968 4.840679 6.596856 6.016316 0.000000 6.203608 7.045242 7.358639 8.681536 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3.366028 4.455324 4.004793 6.327521 5.187465 4.128718 6.218779 5.384414 1.107563 7.706064 2.196410 5.510154 3.589576 7.162584 5.834510 1.804146 0.000000 6.686887 7.708784 7.888687 9.315722 7.569789 4.883894 2.181207 4.638554 4.090866 3.460118 2.685468 8.533341 1.103513 8.859944 5.598918 4.785462 3.804235 2.449326 9.507361 7.989398 0.000000 6.687606 7.587715 8.096081 9.178604 7.151596 4.881368 2.180197 4.147985 4.582585 2.777071 3.384077 8.966232 1.104881 9.488320 4.871622 5.520360 2.624973 3.683501 9.849047 8.505979 1.787499 0.000000 6.681984 7.180486 7.356343 8.882361 6.732715 4.857364 2.174423 4.285098 4.413120 2.989225 3.174479 8.252045 1.107210 8.528711 5.084327 5.278018 3.026343 3.349970 9.220515 7.924643 1.782653 1.778851 0.000000 5.583113 4.914229 3.384923 5.102983 6.148812 6.269758 8.131934 7.361003 6.140739 8.202869 7.149956 2.163685 9.321300 1.105990 7.720359 5.516191 9.109212 7.360480 2.547338 2.546603 9.506503 10.255881 9.327565 0.000000 5.044627 4.285954 2.656758 5.071494 5.238683 5.242818 6.706453 6.186615 5.034962 6.838520 5.841385 2.176518 7.793829 1.102933 6.642126 4.609361 7.700481 6.064985 3.110723 2.538225 8.020379 8.756151 7.690784 1.794578 0.000000 5.682429 4.314500 2.652283 4.630003 5.215162 6.249372 8.012941 7.066055 6.373268 7.887942 7.294164 2.174113 9.165450 1.102777 7.272283 6.034482 8.647898 7.664508 2.537872 3.109180 9.523641 10.057695 9.012128 1.792551 1.790382 0.000000 3.559921 2.338240 3.534256 0.990697 2.994843 4.997756 7.614160 5.322274 6.160238 6.681215 7.368111 4.054053 9.061107 5.440239 4.747803 6.290520 7.170815 8.283046 3.594333 4.320586 9.759238 9.455096 9.285846 6.080112 6.037584 5.545584 0.000000 0.8768755 0.2849200 0.2563454 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= 177 177 178 178 178 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 34261 LenC2= 6207 LenP2D= 19287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1314.25307844797 -1313.75628033523 0.496798112733 -1314.48708226071 -0.730801925479 -1314.61413969917 -0.127057438457 -1314.77718637100 -0.163046671832 -1314.79486467534 -0.017678304343 -1314.79725336606 -0.002388690717 -1314.79767297876 -0.000419612697 -1314.79769251807 -0.000019539308 -1314.79769335132 -0.000000833254 -1314.79769125062 0.000002100698 -1314.79769142865 -0.000000178024 -1314.79769132459 0.000000104056 -1314.79769154288 -0.000000218286 -1314.79769155009 -0.000000007219 -1314.79769155097 -0.000000000874 -1314.79769155106 -0.000000000095 -1314.79769155105 0.000000000014 -1314.79769155 18 1.311380911202e+03 -5.441882820765e+03 1.645759718673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07495786e-01 -1.46943681e+00 3.60494588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 15 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005404214 0.013402414 0.064480037 -0.006178210 0.010449838 -0.006561017 -0.010767944 -0.037319476 -0.028553472 0.051332599 0.010665213 0.030988609 -0.033143751 0.040544192 -0.068385853 -0.005720328 -0.003530654 -0.007467012 -0.013936755 -0.004615193 -0.004376862 -0.000841174 0.015337431 -0.002870147 0.003174376 -0.012009934 0.004836880 0.001533642 0.007951915 0.000490785 0.005489315 -0.005622169 0.004424110 0.014662151 -0.026766165 0.014676957 -0.008500954 -0.002134861 0.000736848 -0.003066233 -0.000854270 -0.006800932 0.004545522 0.003792210 0.000014718 0.005705495 -0.001835379 0.003197097 -0.004453540 0.002868856 -0.002509417 -0.002555173 -0.005465626 0.000188546 0.008127442 0.002478066 0.005204049 -0.004931715 0.001374385 0.010044056 -0.001864975 -0.006109751 0.000515615 -0.004329742 0.003740527 -0.002683660 -0.002326067 -0.002960408 -0.007524368 0.002841382 -0.004068568 0.005019921 -0.005863996 -0.002128849 -0.000479665 0.004501456 -0.000360246 -0.004055395 0.001162962 0.003176502 -0.002550425 0.068385853 0.016050889 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.84326401481 -1314.84328098810 -0.000016973288 -1314.84327735631 0.000003631782 -1314.84328129399 -0.000003937677 -1314.84328138875 -0.000000094763 -1314.84328140293 -0.000000014173 -1314.84328140399 -0.000000001063 -1314.84328140400 -0.000000000010 -1314.84328140400 0.000000000006 -1314.84328140 9 1.309832033042e+03 -5.322550702334e+03 1.587322360451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 2818572288 MDV= 2679782234 LenX= 2679782234 LenY= 2679748669 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V -88.106668 -76.506676 -18.803297 -18.800777 -18.760021 -9.961262 -9.946951 -9.927345 -9.920304 -9.916538 -9.914148 -9.912221 -9.899169 -9.896192 -7.707088 -6.476851 -5.730142 -5.726245 -5.716135 -4.693655 -4.693092 -4.692007 -0.975968 -0.936978 -0.890852 -0.793612 -0.730608 -0.698323 -0.685174 -0.673050 -0.613758 -0.583196 -0.558806 -0.556477 -0.525644 -0.475548 -0.457794 -0.433784 -0.426567 -0.418423 -0.408957 -0.389382 -0.383107 -0.380051 -0.363975 -0.358154 -0.350723 -0.348119 -0.333994 -0.330109 -0.325012 -0.308519 -0.307679 -0.301501 -0.282302 -0.260668 -0.259673 -0.250936 -0.235724 -0.231710 -0.214691 -0.108395 -0.048229 -0.040848 -0.020498 0.000691 0.012940 0.048068 0.069410 0.083481 0.089273 0.093696 0.103735 0.110291 0.114358 0.132269 0.147347 0.149083 0.155503 0.164789 0.165462 0.172571 0.175662 0.185559 0.189471 0.196863 0.209475 0.241793 0.246958 0.260476 0.265697 0.272670 0.278376 0.285919 0.297837 0.309437 0.319732 0.329212 0.342000 0.346452 0.363866 0.369874 0.373399 0.387150 0.395839 0.402035 0.405665 0.413205 0.419069 0.422217 0.426612 0.439231 0.464476 0.477324 0.483234 0.515982 0.548558 0.562633 0.592270 0.608014 0.612709 0.619919 0.631457 0.650791 0.679269 0.688581 0.701947 0.724981 0.740196 0.751897 0.785749 0.808760 0.815865 0.849269 0.852636 0.880466 0.888715 0.895809 0.929586 0.943890 0.953472 0.964080 0.969620 1.013901 1.032742 1.045271 1.065899 1.073478 1.076407 1.087554 1.137052 1.162031 1.194616 1.245926 1.264214 1.325820 1.385360 1.453760 1.492154 1.616328 4.612508 4.633033 4.726040 5.126936 5.158449 5.189776 6.181494 7.417316 22.287951 22.477210 22.516974 22.561381 22.605194 22.615098 22.647336 22.680006 22.771621 41.391472 41.439136 41.489934 166.531823 191.660643 121.096072 106.132975 29.118487 29.117859 29.119050 15.960273 15.956338 15.956784 15.955124 15.954894 15.955131 15.954924 15.956059 15.956605 18.393485 15.607889 17.454244 17.460281 17.474008 14.674153 14.672515 14.676823 2.542100 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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|26 H 1S|2S|27 H 1S|2S 0.74112 1.22723 0.97935 1.00699 1.07896 0.92697 1.79044 1.81013 1.79268 0.21201 0.20950 0.21290 0.59730 0.84343 0.60501 0.35039 0.95457 0.66103 0.74235 1.22716 0.95580 1.02621 1.03192 0.43539 1.82801 1.82869 1.83039 0.16601 0.16594 0.16501 0.53399 0.53734 0.56237 0.28692 0.29060 0.29663 1.13250 0.85932 0.94382 0.96147 1.23952 1.00976 1.13335 0.46364 0.32050 0.42381 1.13239 0.85951 0.93701 0.95562 1.09827 1.05392 1.27560 0.45839 0.34572 0.56834 1.13276 0.85901 0.97161 1.00688 1.15512 1.12184 1.02190 0.47433 0.46099 0.37902 1.17444 0.81406 0.74137 0.62074 0.80831 0.90645 0.85112 0.05440 0.07316 0.17432 1.17445 0.81406 0.76140 0.38657 0.87824 0.87900 0.80492 -0.08075 -0.13205 0.06514 1.17442 0.81404 0.75970 0.51397 0.89041 0.90384 0.80784 -0.02222 0.19918 0.11267 1.17442 0.81405 0.75781 0.52203 0.89813 0.88046 0.82304 0.02851 0.09328 0.23108 1.17440 0.81406 0.75358 0.54660 0.89313 0.89064 0.82706 0.10594 0.11997 0.22960 1.17440 0.81407 0.75378 0.53901 0.89107 0.89674 0.82157 0.12271 0.19653 0.17775 1.17447 0.81424 0.75189 0.60650 0.91132 0.83057 0.82370 0.15159 0.04416 0.10317 1.17419 0.81433 0.72361 0.73146 0.87774 0.93077 0.92428 0.15534 0.24151 0.22832 1.17422 0.81437 0.72747 0.67724 0.93574 0.86415 0.91837 0.22788 0.12117 0.19388 0.51142 0.22434 0.51407 0.23710 0.51485 0.24899 0.51558 0.24920 0.51294 0.24415 0.51256 0.26737 0.51062 0.26433 0.50851 0.26174 0.50607 0.25341 0.50634 0.28506 0.50816 0.25749 0.50798 0.25453 0.46746 0.13275 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 26 27 S P O O O C C C C C C C C C H H H H H H H H H H H H H -0.000019 1.089267 -0.487686 -0.684780 -0.583471 -0.218370 0.449014 -0.153862 -0.222821 -0.354978 -0.387623 -0.211599 -0.801546 -0.654501 0.264241 0.248834 0.236156 0.235219 0.242914 0.220070 0.225044 0.229756 0.240526 0.208597 0.234343 0.237489 0.399789 0.00000 -3.79568195e-01 -6.36642094e-01 7.62869857e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9648 -1.6182 1.9390 2.7035 -80.9405 -87.5071 -107.3083 1.0203 7.1163 -1.4480 10.9781 4.4115 -15.3897 1.0203 7.1163 -1.4480 -80.2693 8.7933 -4.0165 6.6239 -2.5576 -12.1256 -33.3327 -12.4512 5.1108 8.7281 -4021.3530 -1058.1852 -612.1618 110.7942 87.3325 113.4882 8.2271 48.3932 23.4285 -731.0098 -832.8011 -299.7751 -19.8029 24.7000 10.0627 0 -1314.8432814 7.853E-9 1.512E-5 8.1619832,3.2798736,-11.4418568,0.7585506,5.2907937,-1.076519 C01 [X(C9H13O3P1S1)] -0.3795682 -0.6366421 0.7628699 @ 0.000030708 0.000009125 -0.000012381 0.000034928 0.000011357 0.000069150 0.000021803 0.000000226 -0.000018983 -0.000056976 -0.000001164 -0.000031098 -0.000003624 0.000002643 -0.000034708 -0.000021726 -0.000001154 -0.000022313 0.000006664 0.000006695 -0.000004317 0.000001329 0.000003720 0.000012783 0.000000295 0.000001739 0.000003543 -0.000001915 -0.000018779 -0.000020294 -0.000002816 0.000011385 0.000022336 -0.000009975 -0.000021827 0.000010709 0.000003431 -0.000004452 -0.000003249 -0.000007265 -0.000001832 0.000015527 0.000001785 0.000003131 -0.000014354 0.000001494 0.000006370 0.000003852 0.000000698 -0.000002908 -0.000007818 0.000000788 0.000005465 0.000001724 0.000000873 -0.000005488 -0.000001422 0.000001155 0.000010546 0.000006718 0.000000819 0.000000339 -0.000002494 -0.000003826 -0.000000382 0.000007689 -0.000002888 0.000007655 0.000000831 0.000002363 -0.000000636 0.000009131 -0.000001592 -0.000003274 0.000009348 -0.000002591 -0.000008089 0.000007051 0.000006061 -0.000010412 -0.000006965 219.1332609999999 AuxInfo=1/0/N:13,10,11,8,9,7,6,1;14,12,4,5,3,2/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;4.1/rA:27S1POOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000116062 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.1332609999999 0 1 AuxInfo=1/0/N:13,10,11,8,9,7,6,1;14,12,4,5,3,2/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;4.1/rA:27S1POOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14800.inp" -scrdir="/scratch/" chk=000116062-Freq.chk nprocshared=12 mem=21GB #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 000116062 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 32 31 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 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 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000197 0.000039 0.163492 0.033295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.292064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.5530653574 182 412 182 61 61 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 27 27 27 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 0 0 219.1332609999999 AuxInfo=1/0/N:13,10,11,8,9,7,6,1;14,12,4,5,3,2/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;4.1/rA:27S1POOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332883 0.000000 3.305555 1.717042 0.000000 3.124227 1.740252 2.647219 0.000000 3.359913 1.585994 2.764721 2.834730 0.000000 1.842991 3.199575 3.916715 4.574365 3.602770 0.000000 4.685701 5.628962 6.036139 7.223509 5.466847 2.844487 0.000000 2.841219 3.637450 4.608327 5.095977 3.408673 1.415041 2.468233 0.000000 2.811762 4.224593 4.458026 5.598188 4.763271 1.414005 2.465671 2.453559 0.000000 4.148552 4.877402 5.619355 6.433819 4.466074 2.439307 1.420610 1.410137 2.820526 0.000000 4.131853 5.336622 5.511458 6.843660 5.572657 2.443074 1.418551 2.825523 1.412701 2.436277 0.000000 3.660251 2.783267 1.496269 3.063783 4.140748 4.566984 6.817280 5.563968 4.840679 6.596856 6.016315 0.000000 6.203608 7.045242 7.358639 8.681537 6.736188 4.362252 1.517921 3.857361 3.859232 2.554372 2.557155 8.162641 0.000000 4.991652 4.046993 2.408194 4.464530 5.156916 5.560143 7.385409 6.531756 5.554847 7.362291 6.532423 1.524849 8.578192 0.000000 2.978615 3.404393 4.684741 4.706646 2.890529 2.179937 3.458446 1.093871 3.444279 2.179363 3.919384 5.760013 4.732764 6.848024 0.000000 2.926041 4.446082 4.420783 5.626287 5.289084 2.177948 3.457184 3.444191 1.094863 3.915362 2.182318 4.455294 4.737898 5.098434 4.346797 0.000000 5.008129 5.505079 6.350156 7.034807 4.804268 3.429638 2.180201 2.167397 3.917003 1.096516 3.432309 7.451604 2.757730 8.214068 2.499215 5.011815 0.000000 4.981573 6.218372 6.180332 7.692785 6.549335 3.433243 2.179403 3.921896 2.171127 3.433247 1.096404 6.517604 2.765080 6.850953 5.015758 2.504277 4.343410 0.000000 4.036840 3.026055 2.121929 2.647831 4.425783 5.261805 7.707171 6.216062 5.694401 7.363951 6.943543 1.104607 9.099693 2.197653 6.259411 5.307581 8.178430 7.494297 0.000000 3.066755 2.986079 2.128300 3.366027 4.455323 4.004793 6.327521 5.187465 4.128717 6.218779 5.384413 1.107563 7.706064 2.196410 5.510154 3.589575 7.162584 5.834510 1.804146 0.000000 6.686888 7.708783 7.888688 9.315723 7.569789 4.883893 2.181207 4.638554 4.090866 3.460118 2.685469 8.533341 1.103513 8.859944 5.598918 4.785462 3.804235 2.449326 9.507361 7.989398 0.000000 6.687606 7.587714 8.096081 9.178604 7.151596 4.881367 2.180197 4.147985 4.582585 2.777070 3.384077 8.966232 1.104881 9.488320 4.871622 5.520360 2.624973 3.683501 9.849047 8.505978 1.787499 0.000000 6.681985 7.180486 7.356344 8.882362 6.732715 4.857365 2.174424 4.285098 4.413120 2.989226 3.174479 8.252045 1.107211 8.528711 5.084328 5.278019 3.026343 3.349970 9.220515 7.924643 1.782653 1.778851 0.000000 5.583113 4.914229 3.384923 5.102982 6.148811 6.269758 8.131933 7.361003 6.140738 8.202869 7.149956 2.163686 9.321300 1.105989 7.720359 5.516191 9.109212 7.360480 2.547338 2.546603 9.506503 10.255881 9.327566 0.000000 5.044627 4.285953 2.656758 5.071494 5.238683 5.242818 6.706453 6.186615 5.034962 6.838520 5.841385 2.176518 7.793829 1.102933 6.642126 4.609361 7.700480 6.064985 3.110723 2.538225 8.020379 8.756151 7.690785 1.794578 0.000000 5.682429 4.314500 2.652283 4.630003 5.215162 6.249372 8.012940 7.066055 6.373267 7.887942 7.294163 2.174113 9.165450 1.102777 7.272282 6.034481 8.647898 7.664508 2.537872 3.109179 9.523640 10.057695 9.012128 1.792551 1.790382 0.000000 3.559920 2.338240 3.534256 0.990698 2.994843 4.997757 7.614160 5.322275 6.160238 6.681215 7.368111 4.054052 9.061107 5.440238 4.747803 6.290520 7.170815 8.283046 3.594333 4.320586 9.759238 9.455097 9.285847 6.080112 6.037584 5.545584 0.000000 C9H13O3PS 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 0 0 219.1332609999999 AuxInfo=1/0/N:13,10,11,8,9,7,6,1;14,12,4,5,3,2/E:(2,3)(4,5);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1;4.1/rA:27S1POOO1C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s2;s2;s2;s1;;s6;s6;s7s8;s7s9;s3;s7;s12;s8;s9;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8768757 0.2849200 0.2563454 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= 7021 NPrTT= 34261 LenC2= 6207 LenP2D= 19287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.21D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1314.30047698122 -1313.73203344984 0.568443531380 -1314.38897296396 -0.656939514118 -1314.65018490222 -0.261211938257 -1314.82444219833 -0.174257296112 -1314.83505741195 -0.010615213615 -1314.84233126799 -0.007273856041 -1314.84303760214 -0.000706334151 -1314.84311880578 -0.000081203644 -1314.84312181239 -0.000003006607 -1314.84324044289 -0.000118630501 -1314.84323643439 0.000004008500 -1314.84324109221 -0.000004657823 -1314.84324103503 0.000000057182 -1314.84324116769 -0.000000132661 -1314.84324117520 -0.000000007505 -1314.84324117540 -0.000000000201 -1314.84324117543 -0.000000000026 -1314.84324117543 -0.000000000005 -1314.84324118 19 1.309832223950e+03 -5.322551078936e+03 1.587322548453e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141855235. IVT= 121552 IEndB= 121552 NGot= 2818572288 MDV= 2679781206 LenX= 2679781206 LenY= 2679747641 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741794. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.79D-15 1.19D-09 XBig12= 4.49D+02 1.18D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.79D-15 1.19D-09 XBig12= 1.56D+02 2.11D+00. 81 vectors produced by pass 2 Test12= 8.79D-15 1.19D-09 XBig12= 9.05D-01 1.20D-01. 81 vectors produced by pass 3 Test12= 8.79D-15 1.19D-09 XBig12= 3.38D-04 2.00D-03. 57 vectors produced by pass 4 Test12= 8.79D-15 1.19D-09 XBig12= 3.88D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 8.79D-15 1.19D-09 XBig12= 3.88D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 8.79D-15 1.19D-09 XBig12= 1.21D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 392 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.739 9.580 141.780 -11.058 12.406 116.718 366.270 24.436 269.464 -22.662 51.299 272.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT993.500S 2017-08-29T01:00:53.000+02:00 -88.10666 -76.50667 -18.80330 -18.80077 -18.76002 -9.96126 -9.94694 -9.92734 -9.92030 -9.91653 -9.91415 -9.91222 -9.89916 -9.89619 -7.70709 -6.47685 -5.73014 -5.72624 -5.71613 -4.69365 -4.69309 -4.69201 -0.97597 -0.93698 -0.89085 -0.79361 -0.73060 -0.69833 -0.68517 -0.67305 -0.61375 -0.58320 -0.55880 -0.55648 -0.52564 -0.47555 -0.45779 -0.43378 -0.42656 -0.41842 -0.40896 -0.38938 -0.38310 -0.38005 -0.36398 -0.35815 -0.35072 -0.34812 -0.33399 -0.33011 -0.32501 -0.30852 -0.30768 -0.30150 -0.28230 -0.26067 -0.25967 -0.25093 -0.23572 -0.23171 -0.21469 -0.10840 -0.04822 -0.04085 -0.02049 0.00069 0.01295 0.04807 0.06941 0.08348 0.08928 0.09371 0.10374 0.11029 0.11436 0.13227 0.14735 0.14909 0.15551 0.16479 0.16546 0.17257 0.17566 0.18556 0.18947 0.19687 0.20949 0.24179 0.24699 0.26049 0.26571 0.27267 0.27837 0.28593 0.29785 0.30944 0.31973 0.32922 0.34200 0.34645 0.36389 0.36987 0.37341 0.38714 0.39587 0.40202 0.40568 0.41320 0.41906 0.42223 0.42660 0.43924 0.46448 0.47732 0.48323 0.51597 0.54857 0.56265 0.59229 0.60803 0.61271 0.61993 0.63146 0.65080 0.67929 0.68859 0.70193 0.72498 0.74020 0.75191 0.78576 0.80876 0.81587 0.84926 0.85263 0.88046 0.88872 0.89581 0.92958 0.94389 0.95347 0.96408 0.96962 1.01390 1.03279 1.04528 1.06590 1.07348 1.07641 1.08756 1.13705 1.16203 1.19461 1.24593 1.26421 1.32582 1.38538 1.45376 1.49216 1.61634 4.61250 4.63303 4.72604 5.12693 5.15844 5.18978 6.18149 7.41731 22.28796 22.47721 22.51698 22.56138 22.60520 22.61510 22.64734 22.68001 22.77162 41.39147 41.43914 41.48994 166.53183 191.66065 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 26 27 S P O O O C C C C C C C C C H H H H H H H H H H H H H -0.000130 1.089447 -0.487747 -0.684830 -0.583461 -0.218305 0.449074 -0.153892 -0.222801 -0.355058 -0.387669 -0.211534 -0.801515 -0.654515 0.264241 0.248826 0.236167 0.235239 0.242902 0.220041 0.225036 0.229746 0.240508 0.208597 0.234347 0.237491 0.399795 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 S P O O O C C C C C C C C C -0.000130 1.089447 -0.487747 -0.285035 -0.583461 -0.218305 0.449074 0.110349 0.026026 -0.118891 -0.152429 0.251409 -0.106225 0.025919 0.00000 3.68004575e-01 6.96761115e-01 7.14279474e-01 2.17738907e+02 9.58046749e+00 1.41780234e+02 -1.10577548e+01 1.24062888e+01 1.16717526e+02 -21.6125 -11.2372 -7.6238 -0.0012 0.0009 0.0016 2.1290 15.9536 22.3524 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 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|A|A|A|A|A|A -19.3574 15.4401 22.3296 46.6621 51.8488 77.4620 108.9240 124.3271 140.7854 171.8651 201.9449 223.7136 247.6988 266.5489 282.2909 314.3619 327.7422 358.8428 375.9734 395.6053 407.6126 429.2393 495.0595 606.2235 629.1065 649.4057 689.8268 706.9253 786.8982 810.2211 819.1741 841.2759 872.6927 952.6202 972.7947 979.7052 986.5453 1001.2609 1015.7077 1047.4299 1053.8615 1069.0365 1105.8989 1119.4124 1132.8535 1192.1070 1221.3851 1250.0109 1297.5606 1352.8329 1363.2446 1395.6366 1395.8129 1397.6515 1456.9088 1468.8620 1473.7526 1477.3556 1479.3049 1489.6315 1574.4564 1602.5379 2978.1825 2990.3024 2996.5611 3058.6944 3064.1333 3088.5874 3092.6865 3113.0567 3128.2527 3130.6243 3156.6899 3169.9122 3600.7381 1.0365 4.3162 3.6580 2.8170 5.9195 2.5212 3.2896 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