Gaussian 09 GINC-KIMIK2025 CBGUSER 000228222 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29204.inp" -scrdir="/scratch/" chk=000228222.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228222 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 7 18 8 14 15 9 16 17 10 19 20 11 21 22 23 24 25 26 27 28 1.3805 1.4522 1.3804 1.4523 1.2074 1.2074 1.4936 1.4936 1.0263 1.5364 1.1161 1.1119 1.5364 1.1119 1.1161 1.4999 1.1107 1.1167 1.4999 1.1167 1.1107 1.0949 1.0942 1.0951 1.0949 1.0951 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 10 11 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 19 7 7 7 11 11 21 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 18 18 8 14 15 14 15 15 9 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 3 8 8 4 9 9 23 24 25 24 25 25 26 27 28 27 28 28 116.8083 116.8155 111.87 109.8057 109.8056 107.9709 109.1197 113.6905 109.4251 110.2295 106.3475 107.9706 113.6903 109.1199 110.2295 109.4243 106.3485 110.9275 111.6585 109.8515 110.3109 109.4456 104.442 110.9266 109.8504 111.6588 109.4416 110.3143 104.4444 121.7624 108.1849 130.0527 121.7654 108.1842 130.0503 102.6858 108.9403 110.1678 111.9746 112.0394 110.7177 102.6943 110.1934 108.9066 112.0374 111.9728 110.7211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 19 19 20 20 7 7 21 21 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 8 23 24 25 4 9 26 27 28 8 14 15 8 14 15 9 16 17 9 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 3 1 3 1 3 2 4 2 4 2 4 1.6188 -178.4318 -169.9282 71.206 -50.4276 -1.6494 178.4058 169.4387 49.9238 -71.7083 171.2185 52.3705 -66.1463 -66.5991 174.5529 56.036 -171.2234 66.1417 -52.3764 66.5942 -56.0407 -174.5588 -173.3284 63.1866 -52.1966 -54.675 -178.16 66.4568 61.9421 -61.5429 -176.9261 173.3054 52.18 -63.2056 -61.9655 176.909 61.5234 54.6525 -66.473 178.1414 -167.9795 11.9643 -43.7244 136.2194 70.6499 -109.4063 167.8751 -12.0637 -70.759 109.3023 43.6178 -136.3209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 4895 LenP2D= 16128. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.05D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00131 0.00285 0.00287 0.00379 0.00453 0.00768 0.01001 0.01590 0.01950 0.01956 0.03750 0.03759 0.04222 0.04270 0.04435 0.04557 0.05285 0.05347 0.05376 0.05480 0.08703 0.08827 0.09467 0.09479 0.10157 0.10162 0.10528 0.10642 0.11605 0.12449 0.12529 0.13110 0.13184 0.15318 0.16000 0.16000 0.16027 0.16051 0.16193 0.21039 0.21865 0.21957 0.22044 0.22898 0.23994 0.24998 0.25002 0.25014 0.26633 0.28271 0.28842 0.29116 0.30125 0.31907 0.31939 0.31960 0.32201 0.32393 0.32399 0.32415 0.32518 0.32535 0.33055 0.33071 0.34230 0.34250 0.34263 0.34283 0.34334 0.34846 0.37953 0.39541 0.43351 0.48389 0.49024 0.84799 1.01170 RFO step: Lambda=-4.78793176D-09. 1 2 3 0.00312211 0.00000636 0.00000000 0.00000565 0.00000011 0.00000011 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 A46 A47 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 2.64537 2.80408 2.64537 2.80408 2.36629 2.36629 2.79557 2.79557 1.94855 2.90945 2.08787 2.11163 2.90945 2.11163 2.08787 2.86835 2.08950 2.09350 2.86836 2.09350 2.08950 2.07655 2.08452 2.08426 2.07655 2.08426 2.08452 2.01693 2.01693 1.99824 1.94157 1.94159 1.91604 1.89286 1.97966 1.90250 1.91321 1.85741 1.91606 1.97967 1.89287 1.91320 1.90247 1.85741 1.96284 1.95395 1.89473 1.89940 1.89222 1.85675 1.96282 1.89471 1.95396 1.89221 1.89942 1.85676 2.14256 1.93019 2.21027 2.14256 1.93019 2.21026 1.82886 1.92464 1.92466 1.94034 1.94118 1.90352 1.82886 1.92466 1.92464 1.94117 1.94034 1.90352 0.02780 -3.09503 3.14135 1.05188 -1.05136 -0.02778 3.09504 -3.14110 1.05162 -1.05162 3.03675 0.95977 -1.09961 -1.02675 -3.10373 1.12008 -3.03684 1.09951 -0.95989 1.02667 -1.12017 3.10362 -3.03305 1.10514 -0.93931 -0.96201 -3.10701 1.13172 1.06461 -1.08039 -3.12484 3.03266 0.93896 -1.10551 -1.06499 3.12450 1.08003 0.96162 -1.13208 3.10664 -2.77103 0.39023 -0.59570 2.56555 1.41697 -1.70496 2.77119 -0.39008 -1.41685 1.70507 0.59584 -2.56542 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 -0.00006 0.00005 0.00000 0.00000 -0.00006 -0.00007 -0.00003 0.00007 0.00001 0.00003 0.00007 0.00003 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00009 0.00009 0.00006 0.00002 0.00001 -0.00010 -0.00002 0.00003 0.00006 0.00001 0.00002 -0.00002 -0.00010 0.00003 -0.00007 0.00011 -0.00026 0.00014 -0.00008 0.00018 -0.00007 -0.00026 0.00011 -0.00009 0.00014 0.00018 0.00000 0.00009 -0.00010 0.00000 0.00009 -0.00009 -0.00002 -0.00009 0.00004 -0.00005 0.00008 0.00003 -0.00002 0.00004 -0.00010 0.00009 -0.00005 0.00003 0.00011 0.00019 0.00238 0.00249 0.00248 -0.00013 -0.00016 -0.00250 -0.00262 -0.00262 -0.00040 -0.00032 -0.00038 -0.00013 -0.00006 -0.00011 0.00042 0.00040 0.00035 0.00016 0.00014 0.00008 0.00064 0.00043 0.00031 0.00064 0.00043 0.00032 0.00060 0.00040 0.00028 -0.00064 -0.00031 -0.00043 -0.00060 -0.00027 -0.00039 -0.00063 -0.00031 -0.00043 0.00389 0.00397 0.00408 0.00416 0.00431 0.00439 -0.00393 -0.00396 -0.00435 -0.00439 -0.00412 -0.00415 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -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 -0.00003 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00000 0.00006 -0.00003 0.00003 -0.00001 -0.00004 0.00006 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00002 -0.00002 -0.00002 -0.00009 0.00046 0.00046 0.00048 0.00005 0.00007 -0.00044 -0.00046 -0.00044 -0.00025 -0.00029 -0.00027 -0.00022 -0.00025 -0.00024 0.00024 0.00027 0.00029 0.00021 0.00024 0.00026 -0.00014 -0.00007 -0.00009 -0.00013 -0.00006 -0.00008 -0.00014 -0.00007 -0.00009 0.00015 0.00009 0.00007 0.00014 0.00009 0.00007 0.00013 0.00008 0.00005 -0.00016 -0.00023 -0.00021 -0.00028 -0.00022 -0.00030 0.00018 0.00020 0.00025 0.00027 0.00023 0.00026 -0.00004 0.00004 -0.00004 0.00004 0.00002 0.00002 -0.00009 -0.00009 -0.00003 0.00008 0.00000 0.00001 0.00008 0.00001 0.00000 0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00005 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00004 0.00012 0.00008 0.00009 0.00005 0.00002 0.00002 -0.00006 -0.00004 0.00001 0.00005 0.00002 0.00002 -0.00004 -0.00006 0.00001 -0.00011 0.00010 -0.00020 0.00010 -0.00006 0.00017 -0.00011 -0.00020 0.00011 -0.00005 0.00010 0.00017 -0.00001 0.00010 -0.00009 -0.00001 0.00010 -0.00009 0.00000 -0.00005 0.00001 -0.00007 0.00010 0.00001 0.00000 0.00002 -0.00005 0.00010 -0.00007 0.00001 0.00009 0.00009 0.00284 0.00295 0.00296 -0.00008 -0.00009 -0.00295 -0.00307 -0.00306 -0.00064 -0.00061 -0.00065 -0.00035 -0.00031 -0.00035 0.00067 0.00067 0.00063 0.00037 0.00038 0.00034 0.00049 0.00036 0.00022 0.00051 0.00038 0.00024 0.00046 0.00033 0.00019 -0.00049 -0.00022 -0.00036 -0.00046 -0.00019 -0.00033 -0.00050 -0.00023 -0.00037 0.00374 0.00374 0.00387 0.00388 0.00409 0.00410 -0.00375 -0.00376 -0.00411 -0.00412 -0.00389 -0.00389 2.64533 2.80412 2.64532 2.80412 2.36631 2.36631 2.79548 2.79548 1.94851 2.90953 2.08787 2.11164 2.90954 2.11164 2.08787 2.86836 2.08945 2.09352 2.86836 2.09352 2.08945 2.07655 2.08452 2.08424 2.07655 2.08424 2.08452 2.01690 2.01689 1.99836 1.94166 1.94168 1.91609 1.89288 1.97968 1.90244 1.91317 1.85742 1.91611 1.97969 1.89288 1.91316 1.90240 1.85742 1.96272 1.95405 1.89453 1.89951 1.89217 1.85691 1.96270 1.89451 1.95407 1.89216 1.89952 1.85693 2.14255 1.93029 2.21017 2.14255 1.93030 2.21017 1.82886 1.92459 1.92467 1.94027 1.94128 1.90353 1.82886 1.92467 1.92459 1.94127 1.94027 1.90353 0.02789 -3.09494 -3.13900 1.05483 -1.04840 -0.02786 3.09495 3.13914 1.04855 -1.05468 3.03611 0.95917 -1.10025 -1.02710 -3.10404 1.11973 -3.03617 1.10018 -0.95926 1.02704 -1.11979 3.10396 -3.03255 1.10550 -0.93909 -0.96150 -3.10663 1.13196 1.06507 -1.08006 -3.12465 3.03217 0.93874 -1.10587 -1.06544 3.12431 1.07970 0.96112 -1.13231 3.10626 -2.76729 0.39397 -0.59183 2.56943 1.42106 -1.70086 2.76744 -0.39384 -1.42096 1.70095 0.59196 -2.56932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.013579 0.003123 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.051086e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 13 13 13 10 12 11 13 10 11 6 7 18 8 14 15 9 16 17 10 19 20 11 21 22 23 24 25 26 27 28 1.3999 1.4839 1.3999 1.4839 1.2522 1.2522 1.4794 1.4794 1.0311 1.5396 1.1049 1.1174 1.5396 1.1174 1.1049 1.5179 1.1057 1.1078 1.5179 1.1078 1.1057 1.0989 1.1031 1.1029 1.0989 1.1029 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 10 11 6 6 7 5 5 5 8 8 14 5 5 5 9 9 16 6 6 6 10 10 19 7 7 7 11 11 21 1 1 3 2 2 4 1 1 1 23 23 24 2 2 2 26 26 27 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 7 18 18 8 14 15 14 15 15 9 16 17 16 17 17 10 19 20 19 20 20 11 21 22 21 22 22 3 8 8 4 9 9 23 24 25 24 25 25 26 27 28 27 28 28 115.5616 115.5614 114.4907 111.2438 111.2451 109.781 108.4528 113.4264 109.0052 109.6189 106.4215 109.782 113.4266 108.4533 109.6185 109.0034 106.4219 112.4622 111.9529 108.56 108.8279 108.4163 106.3837 112.4611 108.5589 111.9538 108.4158 108.8286 106.3848 122.7597 110.5915 126.6389 122.7596 110.5919 126.6386 104.7857 110.2737 110.2749 111.1731 111.2215 109.0634 104.7859 110.2748 110.2737 111.2211 111.1734 109.0634 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 10 10 10 13 13 11 11 11 7 7 7 18 18 18 6 6 6 18 18 18 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 19 19 20 20 7 7 21 21 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 12 12 12 11 11 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 3 8 23 24 25 4 9 26 27 28 8 14 15 8 14 15 9 16 17 9 16 17 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 1 3 1 3 1 3 2 4 2 4 2 1.5929 -177.3323 -180.0142 60.2682 -60.2386 -1.5917 177.3327 180.0284 60.2533 -60.2534 173.9929 54.991 -63.0028 -58.8284 -177.8304 64.1759 -173.9983 62.9971 -54.9976 58.8237 -64.181 177.8244 -173.7809 63.3196 -53.8187 -55.1191 -178.0187 64.843 60.9977 -61.9019 -179.0402 173.7586 53.7985 -63.341 -61.0192 179.0207 61.8812 55.0968 -64.8633 177.9972 -158.7682 22.3583 -34.1311 146.9953 81.1865 -97.6871 158.7775 -22.3497 -81.1796 97.6932 34.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.539105 0.000000 2.262382 8.876681 0.000000 8.876347 2.262404 7.723376 0.000000 4.783514 4.783429 4.332551 4.332471 0.000000 3.688988 6.100251 2.881430 5.235942 1.493630 0.000000 6.100363 3.688754 5.236041 2.881532 1.493628 2.474653 0.000000 2.334003 7.209696 2.457279 6.611441 2.451009 1.536384 3.798932 0.000000 7.209659 2.333978 6.611713 2.457261 2.450997 3.798929 1.536376 4.878020 0.000000 1.380452 8.517660 1.207441 7.658550 3.788240 2.501247 4.958126 1.499862 6.194778 0.000000 8.517534 1.380432 7.658760 1.207447 3.788198 4.958073 2.501228 6.194698 1.499863 7.405709 0.000000 1.452247 10.880201 2.684782 10.066908 6.127047 4.903055 7.362244 3.697380 8.551443 2.413086 9.802442 0.000000 10.880205 1.452253 10.067332 2.684989 6.127040 7.362234 4.902989 8.551503 3.697409 9.802612 2.413168 12.188752 0.000000 4.028421 6.223554 2.711994 5.056753 2.137464 1.116128 2.661498 2.178718 4.031689 2.708325 4.980405 5.067080 7.377728 0.000000 3.956617 6.474214 2.940228 5.469597 2.191325 1.111920 2.837338 2.185924 4.267315 2.776867 5.301280 5.037907 7.677222 1.783458 0.000000 6.474620 3.955895 5.469188 2.941199 2.191317 2.837296 1.111917 4.267312 2.185915 5.301213 2.777033 7.677375 5.037598 3.110650 2.753519 0.000000 6.223477 4.028487 5.057282 2.711365 2.137468 2.661547 1.116133 4.031691 2.178705 4.980573 2.708116 7.377639 5.067164 2.359100 3.110788 1.783471 0.000000 4.922944 4.922575 4.805723 4.806038 1.026302 2.079189 2.079186 2.703389 2.703335 4.112661 4.112705 6.316003 6.315830 2.990394 2.471066 2.471084 2.990401 0.000000 2.489069 7.406883 3.227660 7.058664 2.748718 2.203142 4.180866 1.110725 5.110909 2.154027 6.513398 3.904912 8.799688 3.117145 2.561334 4.539729 4.663994 2.567890 0.000000 2.686080 7.104593 3.102421 6.681353 2.634364 2.184684 3.999290 1.116735 4.833943 2.147534 6.179994 4.035195 8.459135 2.560753 3.109801 4.707107 4.153880 2.989659 1.760543 0.000000 7.104125 2.686924 6.681946 3.101820 2.634203 3.999210 2.184664 4.833788 1.116737 6.180046 2.147485 8.458805 4.035703 4.153922 4.707031 3.109778 2.560834 2.989366 5.121798 4.534454 0.000000 7.407212 2.488397 7.058754 3.228052 2.748864 4.180960 2.203135 5.111109 1.110721 6.513564 2.154068 8.799910 3.904526 4.664068 4.539729 2.561201 3.117130 2.568000 5.102215 5.122286 1.760569 0.000000 2.001563 11.524177 3.721515 10.868812 6.768800 5.663584 8.092571 4.325947 9.196647 3.257493 10.516888 1.094921 12.875396 5.957116 5.803528 8.417826 8.206123 6.831739 4.296575 4.585274 9.069143 9.346305 0.000000 2.082742 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3.798159 11.036037 6.912871 5.771104 8.225625 4.457282 9.372809 3.319040 10.718520 1.098864 13.119230 6.060217 5.854425 8.484822 8.379772 6.939093 4.405094 4.769099 9.309607 9.492346 0.000000 2.133760 11.302424 2.728000 10.301276 6.498802 5.239806 7.683076 4.113772 8.910795 2.733264 10.145516 1.103080 12.581128 5.198516 5.452657 8.024693 7.603119 6.793479 4.514011 4.300926 8.789148 9.238674 1.816563 0.000000 2.133670 11.242331 2.708241 10.243310 6.438578 5.084818 7.555261 4.142386 8.885406 2.733005 10.093599 1.102941 12.512348 5.239089 4.928031 7.652992 7.608709 6.606894 4.314200 4.746249 8.979453 9.103427 1.816974 1.796665 0.000000 11.759564 2.059511 11.036208 3.798155 6.912971 8.225704 5.771153 9.372884 4.457290 10.718619 3.319040 13.119294 1.098864 8.379647 8.485046 5.854694 6.059983 6.939384 9.492346 9.309739 4.768979 4.405205 13.807115 13.360381 13.288225 0.000000 11.242438 2.133670 10.243522 2.708436 6.438740 7.555405 5.084938 8.885549 4.142451 10.093757 2.733107 12.512479 1.102942 7.608639 7.653285 4.928349 5.238958 6.607223 9.103548 8.979612 4.746297 4.314208 13.288286 12.746552 12.549785 1.816970 0.000000 11.302141 2.133762 10.301171 2.727785 6.498625 7.682835 5.239646 8.910499 4.113717 10.145298 2.733155 12.580909 1.103080 7.602684 8.024605 5.452692 5.198066 6.793478 9.238300 8.788850 4.300889 4.514053 13.360110 12.688838 12.746208 1.816566 1.796665 0.000000 4.1159095 0.1696057 0.1643233 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 4861 LenP2D= 15998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.350502674559 -668.443747559650 -0.093244885091 -668.523076611490 -0.079329051841 -668.049916444758 0.473160166732 -668.608791279104 -0.558874834346 -668.640164818017 -0.031373538913 -668.651046214077 -0.010881396060 -668.651310682162 -0.000264468086 -668.651318691523 -0.000008009361 -668.651284890629 0.000033800894 -668.651284905945 -0.000000015316 -668.651284974865 -0.000000068920 -668.651285015687 -0.000000040822 -668.651285020391 -0.000000004704 -668.651285020523 -0.000000000132 -668.651285020546 -0.000000000023 -668.651285020531 0.000000000015 -668.651285021 17 6.661849528630e+02 -3.099195094679e+03 9.975052346166e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.81790708e-04 9.84173648e-01 -4.68520318e-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 28 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000840685 0.019528850 -0.002701557 -0.000818284 0.019503294 -0.002757194 -0.000373309 -0.068779153 0.007613357 0.000347442 -0.068754758 0.007745323 -0.000001532 -0.020662647 0.002501478 0.003566938 0.006789360 0.007618069 -0.003561575 0.006785793 0.007642426 0.011997425 0.001795434 0.001924906 -0.011986138 0.001804093 0.001941002 0.002234768 0.058085001 -0.007481559 -0.002248043 0.058047175 -0.007577965 -0.005006450 0.004284392 -0.001337630 0.005024057 0.004255287 -0.001415964 0.000907902 0.005964379 -0.004396216 -0.000121981 -0.000911285 -0.001860386 0.000119864 -0.000913332 -0.001865263 -0.000913757 0.005967638 -0.004398308 -0.000002830 0.005052210 -0.003113642 -0.001870800 -0.003768876 0.000888956 -0.000134750 -0.005515246 -0.003800568 0.000120372 -0.005516350 -0.003794615 0.001876504 -0.003771017 0.000892290 -0.006919321 -0.001272399 0.000877069 -0.004940918 -0.003667930 0.004590242 -0.003491373 -0.004726911 -0.001626634 0.006928100 -0.001258719 0.000871026 0.003437457 -0.004715249 -0.001586913 0.004989546 -0.003629033 0.004608269 0.068779153 0.014982075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -668.663446204581 -668.663459958324 -0.000013753744 -668.663459544135 0.000000414190 -668.663460164803 -0.000000620668 -668.663460184942 -0.000000020139 -668.663460190558 -0.000000005616 -668.663460190866 -0.000000000308 -668.663460190865 0.000000000000 -668.663460190892 -0.000000000027 -668.663460191 9 6.655811681324e+02 -3.079798123306e+03 9.882007207386e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 939524096 MDV= 856473131 LenX= 856473131 LenY= 856447090 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= 12880 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 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 -18.808050 -18.808049 -18.761669 -18.761668 -13.986218 -10.029797 -10.029795 -9.951009 -9.951008 -9.924618 -9.924606 -9.914729 -9.914724 -1.008089 -1.008083 -0.930525 -0.930512 -0.828404 -0.725031 -0.701191 -0.660542 -0.643030 -0.581649 -0.557909 -0.506823 -0.498529 -0.458643 -0.451249 -0.443252 -0.434883 -0.421434 -0.414640 -0.411084 -0.400040 -0.392143 -0.385483 -0.371284 -0.365613 -0.352787 -0.346431 -0.324707 -0.316694 -0.313021 -0.305659 -0.303826 -0.301456 -0.258664 -0.258473 -0.228933 -0.228813 -0.175221 -0.046132 -0.046036 0.040651 0.043310 0.058302 0.086920 0.093318 0.100255 0.105597 0.117881 0.130611 0.142522 0.153047 0.157230 0.164578 0.166817 0.168445 0.169963 0.172963 0.179597 0.183479 0.190724 0.199045 0.212914 0.219192 0.226689 0.227424 0.231274 0.234114 0.250803 0.252313 0.269643 0.282463 0.283679 0.285949 0.297927 0.308220 0.316182 0.337136 0.344231 0.359964 0.371369 0.387951 0.391266 0.415245 0.421442 0.449977 0.466251 0.474463 0.477921 0.503798 0.506442 0.539767 0.576392 0.636681 0.642977 0.675648 0.692606 0.703660 0.720690 0.756325 0.786682 0.807305 0.813513 0.814473 0.830559 0.835010 0.852369 0.854548 0.873218 0.888564 0.906838 0.961292 0.967386 0.981606 1.002126 1.032903 1.034258 1.042603 1.043808 1.053870 1.056085 1.093025 1.094213 1.138072 1.166771 1.172562 1.210303 1.211469 1.312716 1.387717 1.550533 1.638489 1.640437 1.705988 1.717597 22.381613 22.408983 22.499779 22.503413 22.539121 22.576373 22.637895 22.653538 31.511773 41.495591 41.498031 41.538522 41.541268 29.116105 29.116127 29.117145 29.117145 22.049008 15.957505 15.957760 15.958561 15.958611 15.958496 15.959739 15.955149 15.955602 2.490726 2.490813 2.823869 2.824460 1.740901 1.484552 1.610117 1.623043 1.633803 1.620144 1.428275 1.813531 1.838379 1.311645 1.064535 1.478922 1.194132 1.462602 1.597891 1.789477 1.220699 1.648732 1.656594 1.461295 1.279872 1.476249 1.479041 1.444466 1.562767 1.304983 2.183978 1.926582 1.537087 2.305706 2.304581 2.434061 2.422364 1.642759 2.262897 2.274054 2.024721 1.987311 1.213640 1.332429 1.235058 1.121702 1.173622 1.203430 1.731880 1.211428 1.927831 1.270963 1.736096 1.201737 1.131783 1.204146 1.256970 1.321757 1.474325 1.445956 2.111594 1.792492 1.494365 1.258894 1.220036 1.463236 1.635167 1.497024 1.308596 1.470510 1.542096 1.581810 1.511559 1.620571 1.644365 2.182836 2.158202 2.140873 1.428041 1.410273 2.187311 2.226058 2.098171 2.107498 1.232515 2.114272 2.461564 1.759636 3.404843 3.448867 2.361487 2.209143 2.424670 2.354507 2.636357 2.652347 2.403514 2.427906 2.500878 2.636775 2.506339 2.680301 2.667886 2.710422 2.871874 2.784443 2.726817 2.814143 3.007095 2.894818 2.754398 2.960729 3.116228 2.903997 2.654301 2.654073 2.586323 2.554283 2.624147 2.530801 2.644204 2.648337 2.605180 2.670718 2.569802 2.884768 2.752603 3.066062 2.779061 3.609294 5.050435 4.969090 5.366478 5.381379 57.405367 57.404332 57.391819 57.390747 57.398041 57.408833 57.382728 57.380098 80.072687 105.850299 105.850203 105.841714 105.841302 6.655811681324D+02 PT1655.300S Sun Jan 7 00:20:04 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13243 0.85926 0.95431 0.89002 0.96830 1.18927 1.25156 0.14949 0.40239 0.47093 1.13243 0.85926 0.95431 0.89003 0.96836 1.18928 1.25150 0.14957 0.40241 0.47083 1.13254 0.85916 0.97719 0.85513 1.30802 1.05077 1.01655 0.44733 0.22307 0.37225 1.13254 0.85916 0.97719 0.85513 1.30794 1.05076 1.01664 0.44729 0.22307 0.37229 1.15937 0.83099 0.83373 0.76726 0.89407 0.97115 1.17562 0.08319 0.19689 0.37111 1.17433 0.81431 0.73125 0.62139 0.79993 0.87973 0.95027 0.02697 0.10295 0.25804 1.17433 0.81431 0.73125 0.62139 0.79990 0.87972 0.95032 0.02689 0.10294 0.25813 1.17423 0.81416 0.72661 0.64521 0.85171 0.90013 0.93993 0.08597 0.15291 0.20809 1.17423 0.81416 0.72661 0.64521 0.85165 0.90012 0.94000 0.08593 0.15292 0.20812 1.17469 0.81397 0.80791 0.25690 0.86167 0.84202 0.71691 0.03987 0.06507 0.17407 1.17469 0.81397 0.80791 0.25690 0.86168 0.84203 0.71689 0.03989 0.06508 0.17404 1.17437 0.81434 0.75151 0.67240 0.71589 0.93625 0.97691 0.09053 0.17210 0.20248 1.17437 0.81434 0.75151 0.67240 0.71585 0.93621 0.97698 0.09050 0.17209 0.20253 0.51304 0.24486 0.51231 0.29233 0.51231 0.29233 0.51303 0.24485 0.50757 0.25237 0.50798 0.25951 0.50267 0.23508 0.50267 0.23509 0.50798 0.25950 0.51311 0.25331 0.50988 0.24844 0.50989 0.24801 0.51311 0.25331 0.50989 0.24801 0.50988 0.24844 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 28 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.267958 -0.267956 -0.241989 -0.241994 -0.283377 -0.359164 -0.359168 -0.498941 -0.498953 0.246914 0.246918 -0.506775 -0.506776 0.242104 0.195366 0.195360 0.242115 0.240052 0.232505 0.262243 0.262242 0.232517 0.233574 0.241681 0.242102 0.233574 0.242098 0.241686 0.00000 -5.57349541e-04 1.03996056e+00 -6.19281791e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0014 2.6433 -1.5741 3.0765 -52.6456 -87.1213 -76.3095 -0.0023 -0.0256 1.5597 19.3798 -15.0958 -4.2840 -0.0023 -0.0256 1.5597 -0.0039 8.6466 -3.8991 -0.0002 24.8945 -8.3960 0.0170 -0.0476 -8.3355 -0.0230 -5223.3466 -347.1541 -129.7818 0.1877 1.7520 0.2843 22.0850 3.8946 22.1379 -1445.3586 -1228.9340 -73.4199 57.5306 1.4974 -0.0216 0 -668.6634602 3.39E-9 4.695E-6 14.4084382,-11.2233616,-3.1850767,-0.0017096,-0.0190054,1.1595821 C01 [X(C8H15N1O4)] -0.0005573 1.0399606 -0.6192818 @ 0.000003112 0.000000935 0.000001673 -0.000003408 0.000001028 0.000000948 -0.000002233 -0.000010364 0.000000134 0.000002204 -0.000010076 0.000000162 -0.000000172 -0.000015549 -0.000008412 0.000013870 0.000003693 -0.000000097 -0.000013609 0.000003569 -0.000000400 -0.000003931 0.000009111 0.000002903 0.000004085 0.000009034 0.000003285 -0.000000242 0.000009374 -0.000007530 0.000001178 0.000009519 -0.000007819 0.000000275 -0.000003086 0.000001064 -0.000000760 -0.000003356 0.000002036 0.000001417 -0.000002513 -0.000005592 -0.000003348 0.000004085 0.000001602 0.000003426 0.000004184 0.000001884 -0.000001506 -0.000002664 -0.000005661 -0.000000125 -0.000003736 0.000006127 -0.000000923 0.000001277 0.000004794 0.000000755 -0.000003216 0.000002989 -0.000000714 -0.000003061 0.000002772 0.000000913 0.000001290 0.000004818 -0.000000276 0.000000497 0.000001861 -0.000002797 -0.000001251 -0.000002258 0.000003415 0.000000721 -0.000000031 0.000000048 0.000000770 0.000001744 -0.000003551 0.000000986 -0.000000455 0.000002897 -0.000001201 -0.000002542 174.08989999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000228222 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10959.inp" -scrdir="/scratch/" chk=000228222-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 000228222 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 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 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 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| 0.000143 0.000041 0.087307 0.032441 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.044541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.3527480617 160 372 160 51 51 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 28 28 28 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 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.708426 0.000000 2.329088 8.995727 0.000000 8.995548 2.329085 7.776425 0.000000 4.857150 4.857222 4.350785 4.350670 0.000000 3.737570 6.174697 2.920869 5.280181 1.479354 0.000000 6.174647 3.737594 5.280323 2.920815 1.479352 2.488257 0.000000 2.399616 7.318499 2.477981 6.665447 2.469922 1.539613 3.823860 0.000000 7.318451 2.399623 6.665660 2.477982 2.469937 3.823879 1.539616 4.923754 0.000000 1.399869 8.660103 1.252187 7.750454 3.827952 2.541670 5.017921 1.517866 6.272643 0.000000 8.660019 1.399868 7.750572 1.252187 3.827932 5.017885 2.541657 6.272572 1.517870 7.523056 0.000000 1.483854 11.062338 2.732869 10.184585 6.207597 4.958977 7.442557 3.773069 8.670843 2.440083 9.953682 0.000000 11.062298 1.483855 10.184692 2.732860 6.207631 7.442559 4.958983 8.670829 3.773075 9.953707 2.440080 12.378221 0.000000 4.100542 6.353330 2.699005 5.113404 2.108054 1.104856 2.693849 2.167723 4.079652 2.744101 5.077289 5.133480 7.508541 0.000000 3.937420 6.482762 3.024115 5.512687 2.179804 1.117425 2.836576 2.185027 4.269085 2.804910 5.331020 5.033025 7.690788 1.779716 0.000000 6.482633 3.937584 5.512640 3.024304 2.179806 2.836536 1.117426 4.269073 2.185025 5.330950 2.805060 7.690648 5.033227 3.129535 2.731797 0.000000 6.353419 4.100354 5.113734 2.698675 2.108056 2.693905 1.104854 4.079643 2.167701 5.077451 2.743882 7.508732 5.133217 2.425903 3.129687 1.779719 0.000000 4.937174 4.937374 4.856980 4.857005 1.031126 2.087373 2.087386 2.686471 2.686472 4.132005 4.132091 6.359826 6.360031 2.981085 2.528568 2.528618 2.981095 0.000000 2.478909 7.473720 3.277698 7.110602 2.779899 2.205870 4.195999 1.105718 5.141349 2.147047 6.567373 3.940367 8.883051 3.103753 2.561871 4.533313 4.696225 2.564398 0.000000 2.823198 7.274680 3.039037 6.725952 2.653406 2.164138 4.025451 1.107830 4.901522 2.143285 6.278927 4.160666 8.638387 2.516568 3.092334 4.712847 4.191054 2.943747 1.772269 0.000000 7.274522 2.823140 6.726232 3.039068 2.653254 4.025383 2.164129 4.901342 1.107832 6.278946 2.143281 8.638364 4.160624 4.191113 4.712774 3.092323 2.516669 2.943458 5.181283 4.629952 0.000000 7.473804 2.478977 7.110849 3.277684 2.780102 4.196141 2.205884 5.141584 1.105715 6.567561 2.147058 8.883137 3.940423 4.696339 4.533334 2.561747 3.103739 2.564622 5.120497 5.181846 1.772281 0.000000 2.059508 11.759529 3.798159 11.036037 6.912871 5.771103 8.225625 4.457282 9.372808 3.319040 10.718519 1.098863 13.119229 6.060216 5.854425 8.484822 8.379771 6.939093 4.405094 4.769099 9.309607 9.492345 0.000000 2.133761 11.302424 2.728001 10.301277 6.498803 5.239806 7.683077 4.113773 8.910795 2.733265 10.145516 1.103080 12.581128 5.198516 5.452658 8.024694 7.603119 6.793479 4.514011 4.300927 8.789149 9.238674 1.816562 0.000000 2.133670 11.242331 2.708241 10.243310 6.438578 5.084817 7.555262 4.142386 8.885405 2.733005 10.093598 1.102941 12.512348 5.239089 4.928031 7.652991 7.608709 6.606894 4.314199 4.746249 8.979453 9.103427 1.816974 1.796665 0.000000 11.759564 2.059512 11.036207 3.798154 6.912970 8.225704 5.771153 9.372884 4.457290 10.718619 3.319041 13.119294 1.098863 8.379647 8.485045 5.854694 6.059983 6.939384 9.492346 9.309738 4.768978 4.405205 13.807115 13.360381 13.288224 0.000000 11.242438 2.133670 10.243522 2.708436 6.438740 7.555405 5.084937 8.885548 4.142452 10.093757 2.733108 12.512480 1.102942 7.608640 7.653284 4.928349 5.238958 6.607223 9.103549 8.979612 4.746296 4.314208 13.288285 12.746552 12.549785 1.816969 0.000000 11.302141 2.133762 10.301170 2.727784 6.498624 7.682835 5.239646 8.910498 4.113717 10.145297 2.733155 12.580909 1.103079 7.602684 8.024605 5.452692 5.198066 6.793477 9.238300 8.788850 4.300888 4.514053 13.360110 12.688838 12.746208 1.816566 1.796665 0.000000 C8H15NO4 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 0 174.08989999999994 AuxInfo=1/0/N:12,13,8,9,6,7,10,11,5,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCCCC3C3CCHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s1s3s8;s2s4s9;s1;s2;s6;s6;s7;s7;s5;s8;s8;s9;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1159081 0.1696057 0.1643233 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= 5886 NPrTT= 29721 LenC2= 4861 LenP2D= 15998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 4.14D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 153 153 153 153 153 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.352228102136 -668.435256144164 -0.083028042028 -668.493866755546 -0.058610611382 -668.059241738926 0.434625016620 -668.633923395707 -0.574681656781 -668.661565372697 -0.027641976990 -668.663333208689 -0.001767835992 -668.663391615356 -0.000058406667 -668.663404373954 -0.000012758597 -668.663506474953 -0.000102101000 -668.663506435732 0.000000039222 -668.663506539084 -0.000000103352 -668.663506556249 -0.000000017165 -668.663506568435 -0.000000012187 -668.663506568739 -0.000000000303 -668.663506568745 -0.000000000007 -668.663506568753 -0.000000000007 -668.663506569 17 6.655810322665e+02 -3.079797875378e+03 9.882005884813e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 939524096 MDV= 856472863 LenX= 856472863 LenY= 856446822 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048572. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.39D-15 1.15D-09 XBig12= 1.40D+02 4.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.39D-15 1.15D-09 XBig12= 1.24D+02 3.01D+00. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 3.44D-01 7.77D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 1.39D-04 1.09D-03. 43 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 7.72D-09 9.19D-06. 3 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 5.90D-13 7.97D-08. 1 vectors produced by pass 6 Test12= 6.39D-15 1.15D-09 XBig12= 1.43D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 383 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.520 0.001 98.078 -0.001 0.306 74.822 182.053 0.000 205.970 0.000 -1.883 119.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878S Sun Jan 7 00:23:58 2018 -18.80805 -18.80805 -18.76166 -18.76166 -13.98624 -10.02980 -10.02980 -9.95101 -9.95101 -9.92462 -9.92461 -9.91473 -9.91473 -1.00809 -1.00808 -0.93052 -0.93051 -0.82841 -0.72503 -0.70119 -0.66054 -0.64303 -0.58165 -0.55791 -0.50682 -0.49853 -0.45865 -0.45125 -0.44325 -0.43489 -0.42144 -0.41464 -0.41109 -0.40004 -0.39215 -0.38549 -0.37128 -0.36561 -0.35279 -0.34643 -0.32471 -0.31670 -0.31302 -0.30566 -0.30383 -0.30146 -0.25866 -0.25847 -0.22893 -0.22881 -0.17523 -0.04613 -0.04604 0.04064 0.04330 0.05830 0.08691 0.09330 0.10025 0.10559 0.11788 0.13060 0.14252 0.15304 0.15722 0.16458 0.16682 0.16845 0.16996 0.17296 0.17959 0.18348 0.19072 0.19904 0.21291 0.21918 0.22666 0.22739 0.23127 0.23411 0.25080 0.25231 0.26963 0.28245 0.28368 0.28595 0.29792 0.30820 0.31618 0.33713 0.34423 0.35995 0.37134 0.38795 0.39126 0.41523 0.42141 0.44996 0.46621 0.47445 0.47787 0.50380 0.50644 0.53976 0.57637 0.63668 0.64298 0.67565 0.69261 0.70365 0.72069 0.75630 0.78667 0.80728 0.81349 0.81446 0.83056 0.83501 0.85236 0.85454 0.87322 0.88855 0.90684 0.96129 0.96737 0.98160 1.00212 1.03290 1.03426 1.04260 1.04381 1.05387 1.05609 1.09302 1.09421 1.13807 1.16677 1.17256 1.21029 1.21147 1.31270 1.38770 1.55052 1.63847 1.64042 1.70597 1.71758 22.38161 22.40898 22.49978 22.50341 22.53911 22.57637 22.63790 22.65354 31.51175 41.49559 41.49803 41.53853 41.54127 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 28 O O O O N C C C C C C C C H H H H H H H H H H H H H H H -0.267931 -0.267928 -0.241955 -0.241957 -0.283412 -0.359189 -0.359195 -0.498957 -0.498968 0.246828 0.246830 -0.506770 -0.506769 0.242116 0.195371 0.195366 0.242128 0.240089 0.232511 0.262265 0.262264 0.232522 0.233574 0.241684 0.242113 0.233574 0.242108 0.241689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.267931 -0.267928 -0.241955 -0.241957 -0.043324 0.078298 0.078299 -0.004181 -0.004182 0.246828 0.246830 0.210601 0.210602 0.00000 4.86405215e-05 -1.14880363e+00 3.81207073e-01 1.53519712e+02 9.18965596e-04 9.80776646e+01 -6.04327340e-04 3.05904418e-01 7.48217016e+01 -0.0008 -0.0008 -0.0007 0.3099 5.3474 8.4873 16.6508 19.1512 36.6880 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 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|A|A|A 16.4253 19.1388 35.9133 55.3463 60.2355 90.9734 91.3977 108.7642 127.3309 131.7037 183.9755 190.1230 190.3480 225.0059 279.1672 324.1528 391.7476 413.8024 485.8027 568.0761 577.1861 654.9731 676.9458 704.1371 791.1003 799.2302 832.6067 844.3192 949.2455 954.7435 1021.0676 1026.1889 1055.4016 1079.9757 1100.5800 1112.1815 1113.0334 1116.8939 1147.4593 1148.2174 1148.3804 1154.8363 1171.7639 1209.4575 1255.3462 1283.0174 1294.4154 1318.6695 1363.5426 1402.8546 1422.4894 1422.8447 1443.3616 1445.2504 1452.4975 1452.5073 1461.8429 1464.3667 1464.4066 1487.5716 1497.0263 1645.7998 1646.8972 2881.4435 2888.4230 2996.9022 2997.0854 3004.1727 3004.2303 3038.6433 3039.8930 3062.4162 3062.6040 3105.4683 3105.4848 3149.0952 3149.1120 3413.9869 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