Gaussian 09 GINC-KIMIK2030 CBGUSER 000166845 EM64L-G09RevD.01 10-Sep-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 174.08989999999994 0 1 AuxInfo=1/0/N:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29764.inp" -scrdir="/scratch/" chk=000166845.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166845 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 10 10 10 11 11 11 12 12 12 13 13 13 8 10 9 11 8 9 6 17 18 7 8 14 9 15 16 12 19 20 13 21 22 23 24 25 26 27 28 1.3671 1.431 1.3638 1.4309 1.2243 1.2243 1.4638 1.0195 1.0194 1.5283 1.5199 1.0959 1.5102 1.0981 1.0971 1.5139 1.0956 1.0956 1.5137 1.0958 1.0956 1.0935 1.095 1.095 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 A46 A47 8 9 6 6 17 5 5 5 7 7 8 6 6 6 9 9 15 1 1 3 2 2 4 1 1 1 12 12 19 2 2 2 13 13 21 10 10 10 23 23 24 11 11 11 26 26 27 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 17 18 18 7 8 14 8 14 14 9 15 16 15 16 16 3 6 6 4 7 7 12 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 115.597 115.446 109.5556 109.5456 106.1063 109.5119 106.9538 108.9975 110.3897 111.3434 109.5337 111.7415 111.6255 111.0708 108.525 107.5412 106.0829 125.511 109.1607 125.3204 126.2086 110.0813 123.7098 109.0113 109.439 109.4767 109.742 109.7488 109.4086 109.0075 109.4408 109.4798 109.7345 109.7601 109.4038 110.9625 110.6111 110.5703 108.8673 108.8389 106.8774 110.955 110.6102 110.5823 108.8669 108.8369 106.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 8 8 8 11 11 9 9 9 17 17 17 18 18 18 5 5 5 8 8 8 14 14 14 5 5 7 7 14 14 6 6 15 15 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 6 12 19 20 4 7 13 21 22 7 8 14 7 8 14 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 2 4 2 4 2 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 0.0145 179.0359 179.9956 -59.9734 59.9336 0.0009 -179.8253 179.9982 -59.9812 59.9228 175.5801 -64.7865 53.5496 59.5712 179.2046 -62.4593 179.5899 57.8512 -60.3195 62.0893 -59.6494 -177.8201 -59.7958 178.4655 60.2948 147.941 -33.0352 -92.9922 86.0316 29.9551 -151.0212 -93.3058 86.8627 30.2033 -149.6282 144.5546 -35.2769 179.991 -59.074 59.1191 60.1473 -178.9177 -60.7246 -60.1151 60.8199 179.013 179.9979 -59.0731 59.1255 60.1589 -178.9121 -60.7135 -60.0999 60.8291 179.0277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 168 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= 5563 LenP2D= 18656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.20D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 64 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00144 0.00169 0.00248 0.00280 0.00475 0.00512 0.00642 0.01925 0.02046 0.02614 0.03914 0.04118 0.04229 0.04847 0.05025 0.05444 0.05461 0.05570 0.05610 0.05664 0.05702 0.05737 0.05806 0.05875 0.06468 0.09200 0.10663 0.11279 0.12954 0.13522 0.13577 0.15050 0.15543 0.15989 0.16007 0.16091 0.16105 0.16241 0.16368 0.17141 0.18113 0.20982 0.21803 0.22095 0.23532 0.24416 0.24654 0.24760 0.27121 0.29511 0.30008 0.31001 0.31707 0.32960 0.33181 0.33968 0.34060 0.34142 0.34182 0.34223 0.34241 0.34250 0.34348 0.34415 0.34425 0.34550 0.35009 0.35530 0.36656 0.40593 0.41859 0.44436 0.44988 0.52147 0.53148 0.81307 0.93342 RFO step: Lambda=-3.17737392D-09. 1 2 3 0.00172743 0.00000149 0.00000000 0.00000100 0.00000000 0.00000000 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 D53 D54 D55 2.62554 2.83351 2.64093 2.82653 2.36962 2.36718 2.77157 1.94125 1.93645 2.95925 2.91915 2.08524 2.86793 2.08444 2.08388 2.88122 2.08798 2.08809 2.88228 2.08878 2.08841 2.08881 2.08471 2.08591 2.08880 2.08498 2.08606 2.03091 2.02196 1.96414 1.98541 1.94373 1.91203 1.96035 1.91154 1.90016 1.87963 1.89834 1.96192 1.92010 1.84422 1.93018 1.89846 1.90632 2.15958 1.94795 2.17548 2.14907 1.94437 2.18969 1.86415 1.88614 1.88555 1.96994 1.96583 1.88889 1.86389 1.88902 1.88842 1.96970 1.96487 1.88506 1.91641 1.93719 1.93645 1.89182 1.89124 1.88947 1.91777 1.93681 1.93569 1.89097 1.89172 1.88961 -0.05281 3.06959 -3.08030 -0.95612 1.08390 -0.02674 3.10411 -3.04591 -0.92055 1.11800 -1.33084 0.78307 2.89436 2.72090 -1.44837 0.66292 -2.93842 1.18551 -0.87016 1.19485 -0.96440 -3.02007 -0.86064 -3.01989 1.20763 2.65733 -0.50366 -1.50514 1.61705 0.53847 -2.62252 -1.89449 1.23607 0.25914 -2.89349 2.35262 -0.80001 -3.13454 -1.04317 1.05847 1.07830 -3.11352 -1.01188 -1.06725 1.02411 3.12575 -3.13635 -1.04540 1.05565 1.07326 -3.11897 -1.01792 -1.06628 1.02467 3.12573 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 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 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00008 -0.00002 0.00001 -0.00003 -0.00005 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00009 0.00007 -0.00020 -0.00023 -0.00021 0.00016 0.00027 -0.00141 -0.00144 -0.00146 0.00000 0.00003 0.00004 0.00010 0.00013 0.00013 0.00024 0.00016 0.00019 0.00020 0.00012 0.00015 0.00023 0.00015 0.00018 0.00052 0.00049 0.00057 0.00054 0.00051 0.00048 -0.00127 -0.00115 -0.00115 -0.00103 -0.00122 -0.00110 -0.00030 -0.00027 -0.00029 -0.00028 -0.00025 -0.00027 -0.00029 -0.00026 -0.00028 -0.00010 -0.00012 -0.00011 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00003 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00005 0.00003 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00007 0.00001 0.00003 0.00002 -0.00009 -0.00008 -0.00012 -0.00013 -0.00014 -0.00007 -0.00010 -0.00008 -0.00018 -0.00021 -0.00019 0.00005 0.00005 0.00007 0.00006 0.00005 0.00007 0.00008 0.00007 0.00009 0.00018 0.00012 0.00018 0.00012 0.00015 0.00010 -0.00008 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 0.00015 0.00014 0.00014 0.00012 0.00011 0.00011 0.00015 0.00014 0.00015 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00011 0.00010 0.00012 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00000 0.00004 0.00007 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00005 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00008 -0.00001 -0.00019 -0.00020 -0.00019 0.00007 0.00019 -0.00153 -0.00157 -0.00159 -0.00007 -0.00007 -0.00004 -0.00009 -0.00008 -0.00006 0.00030 0.00021 0.00026 0.00025 0.00017 0.00022 0.00030 0.00022 0.00027 0.00070 0.00061 0.00075 0.00066 0.00067 0.00058 -0.00135 -0.00122 -0.00123 -0.00110 -0.00130 -0.00117 -0.00014 -0.00013 -0.00014 -0.00016 -0.00014 -0.00016 -0.00014 -0.00012 -0.00014 -0.00003 -0.00006 -0.00004 0.00000 -0.00002 0.00000 0.00005 0.00003 0.00005 2.62553 2.83348 2.64094 2.82651 2.36962 2.36717 2.77155 1.94126 1.93646 2.95926 2.91917 2.08524 2.86793 2.08443 2.08389 2.88122 2.08799 2.08809 2.88228 2.08879 2.08841 2.08881 2.08471 2.08592 2.08880 2.08498 2.08605 2.03094 2.02195 1.96416 1.98542 1.94372 1.91207 1.96038 1.91155 1.90011 1.87958 1.89834 1.96196 1.92017 1.84418 1.93018 1.89843 1.90627 2.15959 1.94792 2.17550 2.14906 1.94438 2.18969 1.86415 1.88616 1.88556 1.96992 1.96583 1.88889 1.86392 1.88898 1.88846 1.96967 1.96489 1.88503 1.91640 1.93720 1.93645 1.89183 1.89125 1.88946 1.91776 1.93680 1.93573 1.89096 1.89171 1.88962 -0.05273 3.06959 -3.08049 -0.95632 1.08372 -0.02668 3.10430 -3.04744 -0.92212 1.11641 -1.33091 0.78300 2.89432 2.72081 -1.44846 0.66286 -2.93813 1.18572 -0.86990 1.19510 -0.96423 -3.01985 -0.86033 -3.01967 1.20790 2.65803 -0.50305 -1.50439 1.61772 0.53913 -2.62194 -1.89584 1.23485 0.25791 -2.89459 2.35132 -0.80118 -3.13468 -1.04330 1.05832 1.07815 -3.11366 -1.01204 -1.06739 1.02399 3.12561 -3.13638 -1.04545 1.05562 1.07326 -3.11899 -1.01792 -1.06623 1.02470 3.12577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.007519 0.001727 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.749632e-08 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 3 4 5 5 5 6 6 6 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 8 10 9 11 8 9 6 17 18 7 8 14 9 15 16 12 19 20 13 21 22 23 24 25 26 27 28 1.3894 1.4994 1.3975 1.4957 1.2539 1.2527 1.4667 1.0273 1.0247 1.566 1.5447 1.1035 1.5176 1.103 1.1027 1.5247 1.1049 1.105 1.5252 1.1053 1.1051 1.1054 1.1032 1.1038 1.1053 1.1033 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 6 6 17 5 5 5 7 7 8 6 6 6 9 9 15 1 1 3 2 2 4 1 1 1 12 12 19 2 2 2 13 13 21 10 10 10 23 23 24 11 11 11 26 26 27 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 11 17 18 18 7 8 14 8 14 14 9 15 16 15 16 16 3 6 6 4 7 7 12 19 20 19 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 116.3623 115.8499 112.5369 113.7555 111.3676 109.551 112.3196 109.5235 108.8709 107.6949 108.7671 112.4099 110.0135 105.6661 110.5912 108.7736 109.2242 123.7351 111.6094 124.6457 123.1327 111.4042 125.46 106.808 108.0679 108.0343 112.8691 112.634 108.2257 106.793 108.2326 108.1983 112.8557 112.579 108.0059 109.802 110.9929 110.9505 108.3933 108.3603 108.2589 109.8803 110.9713 110.907 108.3445 108.3879 108.2668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 10 10 8 8 8 11 11 9 9 9 17 17 17 18 18 18 5 5 5 8 8 8 14 14 14 5 5 7 7 14 14 6 6 15 15 16 16 1 1 1 19 19 19 20 20 20 2 2 2 21 21 21 22 22 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 10 10 10 9 9 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 6 12 19 20 4 7 13 21 22 7 8 14 7 8 14 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 2 4 2 4 2 4 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 -3.0258 175.8747 -176.4883 -54.7815 62.1031 -1.5322 177.8524 -174.5178 -52.7437 64.0567 -76.2518 44.8667 165.8346 155.8959 -82.9856 37.9823 -168.3593 67.9246 -49.8566 68.4598 -55.2563 -173.0375 -49.3108 -173.0269 69.1919 152.2537 -28.8577 -86.2382 92.6504 30.852 -150.2594 -108.546 70.8213 14.8479 -165.7848 134.7953 -45.8373 -179.5957 -59.7692 60.6457 61.7821 -178.3914 -57.9765 -61.1491 58.6773 179.0923 -179.6996 -59.8968 60.4845 61.4933 -178.7039 -58.3226 -61.0932 58.7095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.096219 0.000000 2.304829 3.641095 0.000000 3.649408 2.308927 4.899403 0.000000 3.525724 4.441947 2.767637 4.533965 0.000000 2.354349 3.215629 2.441438 3.238568 1.463751 0.000000 3.188780 2.356847 3.235850 2.414872 2.443918 1.528325 0.000000 1.367088 3.079538 1.224300 3.878316 2.397938 1.519890 2.502888 0.000000 3.067141 1.363750 3.867020 1.224255 3.792211 2.515215 1.510179 2.996080 0.000000 1.430963 3.779483 2.712438 4.762239 4.702918 3.688203 4.438940 2.367898 4.162587 0.000000 3.813508 1.430941 4.773898 2.718852 5.793794 4.473692 3.685409 4.199119 2.363117 4.175915 0.000000 2.398111 4.463310 4.202099 5.056484 5.892214 4.734984 5.394637 3.663629 4.786518 1.513901 4.428433 0.000000 4.498126 2.397906 5.069463 4.208115 6.640865 5.435177 4.739800 4.825394 3.659150 4.429554 1.513742 4.723392 0.000000 2.423946 3.714383 3.255675 3.100010 2.094752 1.095917 2.180827 2.150575 2.784258 3.835696 4.772890 4.596059 5.895619 0.000000 3.689157 2.415748 3.091045 3.224087 2.704122 2.185965 1.098052 2.768766 2.130746 4.737228 3.822632 5.856822 4.593286 3.099136 0.000000 4.122624 3.201507 4.205343 2.596878 2.714555 2.178288 1.097068 3.464983 2.117279 5.446235 4.409368 6.316580 5.574035 2.538538 1.754056 0.000000 3.619927 5.167678 2.932157 5.206379 1.019532 2.044762 3.334567 2.626992 4.546587 4.687837 6.454687 5.842194 7.269327 2.342440 3.661687 3.630989 0.000000 4.312380 4.903626 3.760639 4.620907 1.019392 2.044538 2.637559 3.298934 4.043956 5.585175 6.246897 6.678517 7.220017 2.397570 2.987190 2.473218 1.629495 0.000000 2.071606 3.404180 2.686436 4.880732 5.032957 4.029485 4.484960 2.647023 4.128160 1.095614 3.721721 2.147744 3.653660 4.406075 4.560437 5.559222 5.175825 5.934209 0.000000 2.072093 4.699181 2.686540 5.671364 4.771103 4.040665 5.034981 2.647319 5.019884 1.095637 5.221248 2.147847 5.393678 4.207035 5.275143 6.020339 4.552571 5.714797 1.788458 0.000000 3.460596 2.071744 4.913990 2.693117 5.949799 4.530095 4.028825 4.184754 2.642547 3.745612 1.095791 3.670835 2.147641 4.607327 4.399161 4.756919 6.481518 6.429701 3.496412 4.837700 0.000000 4.729385 2.072110 5.672398 2.692800 6.343339 5.057054 4.027238 5.046118 2.642647 5.222043 1.095633 5.400471 2.147848 5.301418 4.178634 4.521580 7.085166 6.649543 4.813068 6.271650 1.788545 0.000000 3.355424 5.242017 4.830655 6.047617 6.798783 5.709538 6.356848 4.506982 5.735758 2.161511 5.071272 1.093498 5.077700 5.641512 6.718781 7.320553 6.708970 7.637137 2.496855 2.496763 4.344642 6.064602 0.000000 2.655392 5.105938 4.629191 5.273917 5.925562 4.830837 5.673725 3.950183 5.161069 2.158219 5.157399 1.094964 5.657281 4.466482 6.282528 6.491097 5.740849 6.646106 3.062267 2.496821 4.321093 6.051657 1.780188 0.000000 2.655132 3.968767 4.628581 4.429130 6.134945 4.821851 5.200402 3.949822 4.314875 2.157711 3.662266 1.094967 4.064545 4.651925 5.705833 6.073549 6.238641 6.832787 2.495490 3.062007 2.771611 4.552565 1.779876 1.758997 0.000000 5.290316 3.355204 6.069248 4.837100 7.660586 6.399679 5.711508 5.783399 4.502120 5.091522 2.161287 5.100185 1.093511 6.761360 5.635349 6.494336 8.263741 8.224367 4.348527 6.075685 2.496655 2.496586 5.321744 6.034008 4.324501 0.000000 5.123653 2.655152 5.266087 4.634607 6.763451 5.703942 4.834255 5.181233 3.946232 5.140809 2.158076 5.644906 1.094972 6.311622 4.459672 5.610813 7.479276 7.302487 4.285684 6.024941 3.062238 2.496896 6.000318 6.584696 5.071302 1.780201 0.000000 4.004363 2.655151 4.454887 4.634284 6.402701 5.250801 4.835899 4.362544 3.946106 3.662042 2.157745 4.053857 1.094999 5.751006 4.664277 5.799209 6.920564 7.106727 2.759105 4.543063 2.495444 3.062121 4.289122 5.069724 3.589791 1.779889 1.759014 0.000000 0.8096397 0.6613254 0.4607775 -10.02757 -10.02284 -9.95368 -9.95361 -9.94944 -9.91290 -9.89405 -9.89349 -1.03434 -1.03018 -0.95204 -0.94917 -0.83299 -0.73405 -0.71718 -0.69322 -0.63104 -0.59222 -0.56436 -0.52092 -0.51301 -0.47390 -0.46364 -0.46304 -0.44181 -0.42647 -0.41135 -0.40862 -0.39663 -0.39098 -0.37116 -0.36475 -0.35789 -0.35709 -0.34990 -0.33999 -0.33619 -0.32311 -0.31489 -0.30105 -0.29949 -0.26331 -0.25982 -0.22897 -0.22621 -0.18919 -0.04773 -0.03573 0.05123 0.05800 0.07447 0.08649 0.09906 0.10452 0.11319 0.12143 0.13176 0.14556 0.14854 0.15054 0.15580 0.16062 0.17113 0.17450 0.17740 0.18127 0.18752 0.19231 0.19710 0.20281 0.21839 0.21978 0.23280 0.24351 0.25328 0.26943 0.27032 0.28044 0.29103 0.30071 0.30728 0.31237 0.33257 0.35624 0.36633 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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 -18.81039 -18.80939 -18.76045 -18.75906 -13.98133 -10.02757 -10.02284 -9.95368 -9.95361 -9.94944 -9.91290 -9.89405 -9.89349 -1.03434 -1.03018 -0.95204 -0.94917 -0.83299 -0.73405 -0.71718 -0.69322 -0.63104 -0.59222 -0.56436 -0.52092 -0.51301 -0.47390 -0.46364 -0.46304 -0.44181 -0.42647 -0.41135 -0.40862 -0.39663 -0.39098 -0.37116 -0.36475 -0.35789 -0.35709 -0.34990 -0.33999 -0.33619 -0.32311 -0.31489 -0.30105 -0.29949 -0.26331 -0.25982 -0.22897 -0.22621 -0.18919 -0.04773 -0.03573 0.05123 0.05800 0.07447 0.08649 0.09906 0.10452 0.11319 0.12143 0.13176 0.14556 0.14854 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2.478006 1.565968 0.000000 1.389377 3.432867 1.253949 3.871992 2.501631 1.544749 2.530476 0.000000 3.094596 1.397519 4.069243 1.252656 3.823898 2.562721 1.517641 3.096900 0.000000 1.499429 4.046505 2.768664 4.771280 4.922499 3.821310 4.481831 2.455360 4.257496 0.000000 4.039396 1.495734 5.307997 2.750633 6.060179 4.712497 3.793155 4.565891 2.452162 4.475079 0.000000 2.427977 4.494745 4.255399 4.923626 6.085632 4.836136 5.356309 3.721114 4.736114 1.524678 4.435895 0.000000 4.739542 2.425245 5.684815 4.238313 6.973229 5.693546 4.816949 5.232823 3.721672 4.746939 1.525239 4.718804 0.000000 2.501585 3.812144 3.294437 2.884122 2.109602 1.103463 2.172631 2.168105 2.701946 3.987474 4.852389 4.723408 6.011503 0.000000 3.589791 2.448864 3.124955 3.328472 2.798820 2.202559 1.103036 2.729975 2.167352 4.645093 3.941003 5.678619 4.658404 3.087968 0.000000 4.143664 3.220851 4.225783 2.720816 2.586368 2.144972 1.102740 3.454078 2.143939 5.511743 4.501248 6.330035 5.628780 2.505132 1.798259 0.000000 3.991222 4.892885 2.581799 5.105923 1.027267 2.088368 2.845677 2.647334 4.270253 5.046513 6.329221 6.363607 7.052442 2.977345 2.758916 3.079515 0.000000 3.970431 5.522171 3.320252 5.047759 1.024728 2.100475 3.370581 2.945516 4.582653 5.185422 6.812081 6.300785 7.765362 2.340536 3.797767 3.422021 1.694823 0.000000 2.120561 3.743430 2.679421 5.001144 5.157660 4.098052 4.479874 2.681765 4.274698 1.104914 4.200943 2.203377 4.170665 4.503313 4.391795 5.570868 5.101782 5.584780 0.000000 2.120167 5.023762 2.741042 5.649929 5.024662 4.173058 5.105755 2.733815 5.125112 1.104970 5.560988 2.200525 5.802297 4.352622 5.239571 6.091856 5.076418 5.117554 1.790389 0.000000 3.625577 2.119795 5.320183 2.623236 6.120176 4.682682 4.071063 4.449968 2.663122 4.010977 1.105335 3.679028 2.204034 4.613772 4.431890 4.806217 6.502865 6.741641 3.971773 5.104498 0.000000 4.924031 2.119206 6.185565 2.756960 6.543157 5.253458 4.142299 5.376822 2.744492 5.506947 1.105139 5.409608 2.200473 5.312262 4.361088 4.615385 6.877404 7.315161 5.286470 6.585978 1.788377 0.000000 3.401313 5.310395 4.902805 5.956401 7.018104 5.826314 6.334996 4.585538 5.720929 2.165250 5.128956 1.105351 5.125895 5.783190 6.549751 7.344983 7.204142 7.221264 2.557126 2.549677 4.416956 6.131165 0.000000 2.677924 5.098466 4.691302 5.037298 6.152966 4.949475 5.654566 4.012472 5.064146 2.178715 5.058261 1.103179 5.568409 4.610214 6.147373 6.526228 6.566395 6.212376 3.116525 2.551167 4.175804 5.927063 1.791183 0.000000 2.684883 3.852598 4.659507 4.309135 6.270254 4.895406 5.106688 3.983614 4.212649 2.178664 3.517238 1.103816 3.843328 4.762519 5.451754 6.053551 6.593191 6.610252 2.550053 3.114851 2.684835 4.447971 1.791329 1.788423 0.000000 5.523619 3.398821 6.668726 4.881919 7.980576 6.651873 5.804539 6.176807 4.584373 5.406268 2.166739 5.092808 1.105347 6.863889 5.724434 6.574054 8.108331 8.737204 4.894614 6.469670 2.557012 2.550296 5.371339 5.906205 4.124416 0.000000 5.391445 2.676778 5.962491 4.697993 7.145737 5.997603 4.934731 5.637996 4.025528 5.476860 2.179046 5.657418 1.103322 6.453916 4.577605 5.666683 7.119574 8.022671 4.779275 6.482013 3.117191 2.550893 6.061169 6.534549 4.855083 1.790746 0.000000 4.242857 2.680963 5.064913 4.623884 6.766962 5.510394 4.880784 4.767825 3.974758 3.972381 2.178670 4.034988 1.103894 5.897579 4.651177 5.828780 6.765123 7.509711 3.269326 4.972786 2.552080 3.114633 4.318480 5.001505 3.315205 1.791699 1.788691 0.000000 0.8135449 0.6040104 0.4242668 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= 157 157 157 157 157 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 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 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 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 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= 5538 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.40D-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= 156 157 157 157 157 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.293621462261 -668.404691243897 -0.111069781637 -668.488203233863 -0.083511989965 -667.918919760521 0.569283473341 -668.613561270293 -0.694641509772 -668.644413761342 -0.030852491049 -668.658336209072 -0.013922447729 -668.658680980527 -0.000344771455 -668.658687524794 -0.000006544267 -668.658699802348 -0.000012277554 -668.658699376357 0.000000425991 -668.658700065913 -0.000000689557 -668.658700102613 -0.000000036699 -668.658700117128 -0.000000014515 -668.658700117660 -0.000000000532 -668.658700117689 -0.000000000030 -668.658700117726 -0.000000000036 -668.658700118 17 6.664928562879e+02 -3.323000013033e+03 1.109026915532e+03 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. 4.05402679e-01 -5.02005936e-01 -5.38572656e-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 0.001253989 0.008299003 -0.019690373 -0.008362612 -0.001885131 0.017048079 -0.005604303 -0.016347701 0.029431781 0.021523539 0.006469839 -0.036369603 -0.010369791 0.008559173 0.000872014 -0.011629147 -0.001204512 0.003841329 0.007977723 0.008975389 0.006455657 -0.000842003 0.022936260 -0.016286770 -0.033460931 0.006914492 0.018531723 0.013704418 -0.026927508 0.005316185 0.029550466 -0.010690020 -0.003127646 0.000061881 0.004909796 -0.007351894 -0.005275662 -0.000445718 0.007184686 0.012660699 -0.002427724 -0.010701261 -0.004898941 -0.005723650 0.004347872 -0.003976086 0.002280329 -0.006139840 -0.007924519 -0.009800411 0.004883920 -0.002022265 0.012762536 0.001202341 0.000133284 0.000592404 0.008477038 -0.005251326 -0.002416996 0.005790673 -0.000071157 -0.000583625 -0.008373571 0.002126567 0.005314883 -0.005759130 0.001932427 -0.005678756 0.002636952 -0.003297360 -0.002579571 -0.004943647 0.006281846 0.002693286 -0.001065959 0.006030097 -0.001307326 -0.002184605 0.001765853 0.003749813 0.004869034 -0.002016688 -0.006438556 0.001105014 0.036369603 0.010931649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.681890505684 -668.681926000405 -0.000035494722 -668.682000185273 -0.000074184868 -668.681994486296 0.000005698977 -668.682000953724 -0.000006467428 -668.682001083939 -0.000000130215 -668.682001115206 -0.000000031267 -668.682001116641 -0.000000001435 -668.682001116732 -0.000000000091 -668.682001116747 -0.000000000016 -668.682001116766 -0.000000000019 -668.682001117 11 6.655864943222e+02 -3.281167033310e+03 1.088835082648e+03 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. (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 -18.810728 -18.803983 -18.765220 -18.756893 -13.983983 -10.027367 -10.026026 -9.961531 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0.816793 0.824938 0.846316 0.865564 0.874958 0.894611 0.911532 0.938570 0.948912 0.956054 0.970172 0.999088 1.020370 1.036567 1.047434 1.056671 1.064960 1.070032 1.089140 1.092931 1.103349 1.113841 1.154819 1.174999 1.256189 1.261576 1.311045 1.346017 1.436168 1.671755 1.683046 1.747128 1.752843 22.354122 22.464312 22.483259 22.495873 22.597720 22.613081 22.618575 22.646917 31.470330 41.506149 41.516391 41.543364 41.549470 29.115505 29.115637 29.117136 29.117069 22.049213 15.956321 15.957216 15.959728 15.958973 15.959657 15.954942 15.956473 15.956587 2.479931 2.492003 2.808000 2.814951 1.783905 1.569047 1.548889 1.546095 1.642841 1.603065 1.553749 1.692321 1.730642 1.210234 1.469307 1.184161 1.156348 1.548512 1.931832 1.564964 1.828311 1.620372 1.439745 1.531692 1.256306 1.295451 1.526208 1.329866 1.277386 1.314880 1.654302 1.954558 2.130598 2.257361 2.276907 2.382369 2.433007 1.778675 2.294642 2.309861 2.058849 1.674174 1.365913 1.597683 1.221587 1.326768 1.252002 1.166747 1.330574 1.373397 1.474234 1.056360 1.011770 1.566048 1.069428 1.578978 1.393884 1.456634 1.602987 1.890840 1.240618 1.600460 1.459912 1.510384 1.547910 1.102911 1.894880 1.589160 1.595783 1.645998 1.503892 1.560121 1.509952 1.635178 1.811670 1.576341 2.194022 2.019537 2.142284 2.334080 2.254719 1.421954 2.117306 2.421198 2.539259 2.270840 2.526079 2.258332 2.028297 2.093634 2.147203 2.246849 2.597616 2.158846 2.215005 2.553213 2.546663 2.417813 2.525681 2.570112 2.636955 2.617349 2.829387 2.725585 2.865230 2.852940 2.911703 3.058382 3.039525 2.950236 2.908203 2.937929 2.763833 2.805883 2.815411 2.700524 2.636924 2.574201 2.796202 2.665139 2.660534 2.780032 2.732986 2.732684 2.760885 2.720089 2.841380 2.781953 3.266814 3.279772 5.082656 5.083981 5.346897 5.351796 57.410244 57.397849 57.405295 57.404043 57.397767 57.383246 57.382925 57.382531 80.073514 105.850653 105.846944 105.842166 105.840941 6.655864943222D+02 PT8727.400S 2017-09-10T00:36:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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 -0.244584 -0.230661 -0.183122 -0.212407 -0.534127 -0.244889 -0.535805 0.235889 0.246177 -0.233652 -0.232614 -0.685290 -0.684527 0.261267 0.267624 0.235701 0.264071 0.263730 0.221617 0.229717 0.220969 0.230219 0.216244 0.231086 0.224295 0.215521 0.233309 0.224240 0.00000 -10.02737 -10.02603 -9.96153 -9.95804 -9.95677 -9.91512 -9.90128 -9.89856 -1.01160 -1.00347 -0.93414 -0.92637 -0.82058 -0.72231 -0.70962 -0.68826 -0.62203 -0.58313 -0.56162 -0.51588 -0.50250 -0.48089 -0.45484 -0.44554 -0.43263 -0.42311 -0.41366 -0.40081 -0.39721 -0.38089 -0.36709 -0.36478 -0.35638 -0.35414 -0.34760 -0.33888 -0.32905 -0.32070 -0.31107 -0.30159 -0.29972 -0.26191 -0.25474 -0.23416 -0.22433 -0.19279 -0.05569 -0.04105 0.04530 0.05402 0.05750 0.06544 0.09241 0.10157 0.10723 0.11534 0.13120 0.13539 0.14165 0.14770 0.15727 0.16102 0.16209 0.17167 0.17461 0.17855 0.18110 0.18618 0.19331 0.20097 0.20656 0.21550 0.22151 0.23838 0.24816 0.26021 0.26885 0.27693 0.28209 0.29868 0.30414 0.30540 0.31574 0.34139 0.35129 0.35858 0.36498 0.38758 0.40579 0.41104 0.41306 0.44752 0.45855 0.46122 0.48069 0.48952 0.50031 0.50805 0.53182 0.54810 0.56719 0.59102 0.65329 0.67371 0.69697 0.73904 0.75636 0.77033 0.79803 0.81679 0.82494 0.84632 0.86556 0.87496 0.89461 0.91153 0.93857 0.94891 0.95605 0.97017 0.99909 1.02037 1.03657 1.04743 1.05667 1.06496 1.07003 1.08914 1.09293 1.10335 1.11384 1.15482 1.17500 1.25619 1.26158 1.31104 1.34602 1.43617 1.67175 1.68305 1.74713 1.75284 22.35412 22.46431 22.48326 22.49587 22.59772 22.61308 22.61857 22.64692 31.47033 41.50615 41.51639 41.54336 41.54947 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 -18.81073 -18.80398 -18.76522 -18.75689 -13.98398 -10.02737 -10.02603 -9.96153 -9.95804 -9.95677 -9.91512 -9.90128 -9.89856 -1.01160 -1.00347 -0.93414 -0.92637 -0.82058 -0.72231 -0.70962 -0.68826 -0.62203 -0.58313 -0.56162 -0.51588 -0.50250 -0.48089 -0.45484 -0.44554 -0.43263 -0.42311 -0.41366 -0.40081 -0.39721 -0.38089 -0.36709 -0.36478 -0.35638 -0.35414 -0.34760 -0.33888 -0.32905 -0.32070 -0.31107 -0.30159 -0.29972 -0.26191 -0.25474 -0.23416 -0.22433 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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 0.85923 0.95302 0.89890 1.16491 1.04702 1.19837 0.36097 0.24155 0.40637 1.13244 0.85922 0.95455 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0.50102 0.21695 0.51245 0.25808 0.51303 0.25579 0.51259 0.26189 0.51307 0.25526 0.50703 0.28027 0.50839 0.25688 0.50936 0.26369 0.50726 0.28113 0.50863 0.25798 0.50888 0.26669 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 -0.262759 -0.268308 -0.243589 -0.240305 -0.555223 -0.255741 -0.494844 0.238554 0.268030 -0.224176 -0.226925 -0.674106 -0.675051 0.275497 0.241703 0.265819 0.287736 0.282034 0.229474 0.231186 0.225521 0.231669 0.212700 0.234732 0.226947 0.211607 0.233387 0.224432 0.00000 4.94977725e-01 -9.49486243e-01 1.62250366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2581 -2.4134 0.4124 2.7527 -68.1769 -75.4882 -85.0243 -2.5946 6.7089 6.7455 8.0529 0.7416 -8.7945 -2.5946 6.7089 6.7455 2.8452 -24.1969 15.2057 10.2069 4.6094 -4.8285 -6.5154 -1.0725 8.5108 -2.8004 -1667.3668 -1290.3303 -425.6335 44.7793 0.1518 60.9396 5.4618 -17.7766 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0.000002480 -0.000001210 -0.000001528 -0.000001471 0.000000015 0.000002286 0.000001658 0.000000231 -0.000000162 0.000001823 0.000000032 0.000000107 0.000000103 -0.000002046 0.000004442 -0.000001326 -0.000001451 0.000003754 0.000000573 -0.000004174 0.000004605 174.08989999999994 AuxInfo=1/0/N:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000166845 EM64L-G09RevD.01 10-Sep-2017 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:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23689.inp" -scrdir="/scratch/" chk=000166845-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 000166845 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| 0.000119 0.000027 0.128839 0.032615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.016072e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 858.0634252972 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:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.315444 0.000000 2.331918 4.132105 0.000000 3.572081 2.331502 4.999895 0.000000 3.666261 4.694071 2.894028 4.459752 0.000000 2.428464 3.446136 2.482146 3.199942 1.466654 0.000000 3.190870 2.409220 3.322891 2.465391 2.478006 1.565968 0.000000 1.389377 3.432867 1.253949 3.871992 2.501631 1.544749 2.530476 0.000000 3.094595 1.397519 4.069243 1.252657 3.823898 2.562720 1.517641 3.096899 0.000000 1.499429 4.046505 2.768663 4.771280 4.922499 3.821310 4.481831 2.455359 4.257496 0.000000 4.039396 1.495735 5.307997 2.750633 6.060179 4.712497 3.793155 4.565892 2.452163 4.475079 0.000000 2.427978 4.494746 4.255399 4.923627 6.085632 4.836136 5.356309 3.721114 4.736115 1.524677 4.435895 0.000000 4.739541 2.425244 5.684815 4.238312 6.973229 5.693546 4.816949 5.232823 3.721672 4.746938 1.525239 4.718804 0.000000 2.501584 3.812145 3.294437 2.884122 2.109602 1.103463 2.172631 2.168105 2.701946 3.987474 4.852390 4.723409 6.011503 0.000000 3.589790 2.448864 3.124955 3.328473 2.798820 2.202558 1.103036 2.729975 2.167352 4.645092 3.941003 5.678619 4.658404 3.087967 0.000000 4.143664 3.220851 4.225783 2.720816 2.586368 2.144971 1.102740 3.454078 2.143939 5.511743 4.501249 6.330036 5.628780 2.505131 1.798259 0.000000 3.991222 4.892886 2.581799 5.105924 1.027267 2.088368 2.845677 2.647334 4.270253 5.046514 6.329222 6.363608 7.052442 2.977345 2.758916 3.079515 0.000000 3.970431 5.522171 3.320252 5.047759 1.024728 2.100476 3.370581 2.945517 4.582653 5.185423 6.812082 6.300785 7.765362 2.340536 3.797767 3.422021 1.694823 0.000000 2.120561 3.743430 2.679421 5.001144 5.157659 4.098052 4.479875 2.681765 4.274698 1.104913 4.200944 2.203376 4.170664 4.503313 4.391795 5.570869 5.101783 5.584780 0.000000 2.120168 5.023762 2.741042 5.649929 5.024662 4.173059 5.105755 2.733815 5.125112 1.104971 5.560989 2.200524 5.802297 4.352623 5.239571 6.091857 5.076419 5.117555 1.790389 0.000000 3.625577 2.119795 5.320183 2.623237 6.120176 4.682682 4.071064 4.449969 2.663122 4.010977 1.105334 3.679029 2.204033 4.613772 4.431890 4.806218 6.502865 6.741642 3.971772 5.104498 0.000000 4.924031 2.119206 6.185565 2.756961 6.543157 5.253459 4.142299 5.376822 2.744493 5.506946 1.105139 5.409608 2.200472 5.312262 4.361087 4.615386 6.877404 7.315162 5.286469 6.585978 1.788377 0.000000 3.401314 5.310396 4.902805 5.956402 7.018104 5.826315 6.334996 4.585538 5.720930 2.165251 5.128957 1.105351 5.125895 5.783191 6.549751 7.344983 7.204143 7.221264 2.557126 2.549677 4.416957 6.131165 0.000000 2.677925 5.098467 4.691302 5.037298 6.152966 4.949475 5.654567 4.012473 5.064146 2.178716 5.058262 1.103179 5.568409 4.610215 6.147373 6.526229 6.566395 6.212376 3.116525 2.551168 4.175805 5.927063 1.791183 0.000000 2.684884 3.852598 4.659507 4.309135 6.270254 4.895407 5.106688 3.983615 4.212649 2.178664 3.517238 1.103817 3.843327 4.762520 5.451754 6.053552 6.593192 6.610253 2.550052 3.114851 2.684835 4.447971 1.791329 1.788423 0.000000 5.523620 3.398821 6.668726 4.881919 7.980576 6.651873 5.804540 6.176808 4.584374 5.406268 2.166739 5.092809 1.105347 6.863890 5.724434 6.574054 8.108332 8.737205 4.894614 6.469670 2.557012 2.550296 5.371339 5.906205 4.124416 0.000000 5.391445 2.676778 5.962491 4.697993 7.145737 5.997603 4.934731 5.637996 4.025528 5.476860 2.179047 5.657418 1.103323 6.453916 4.577604 5.666683 7.119574 8.022672 4.779275 6.482013 3.117190 2.550892 6.061169 6.534549 4.855084 1.790746 0.000000 4.242857 2.680962 5.064913 4.623884 6.766961 5.510394 4.880784 4.767825 3.974758 3.972381 2.178670 4.034989 1.103894 5.897579 4.651177 5.828780 6.765123 7.509711 3.269326 4.972786 2.552080 3.114633 4.318480 5.001506 3.315205 1.791699 1.788691 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:13,12,11,10,7,6,9,8,5,4,3,2,1/CRV:7.3,8.3,10.1,11.1/rA:28OOO1O1NCCC3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s3s6;s2s4s7;s1;s2;s10;s11;s6;s7;s7;s5;s5;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8135448 0.6040104 0.4242668 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= 5538 LenP2D= 18418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.40D-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= 156 156 156 156 156 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -668.326346405864 -668.426855274269 -0.100508868404 -668.488923070981 -0.062067796712 -667.952990483440 0.535932587541 -668.645525156167 -0.692534672727 -668.679775005599 -0.034249849432 -668.681808412707 -0.002033407108 -668.681881748936 -0.000073336229 -668.681897351696 -0.000015602760 -668.681904120657 -0.000006768960 -668.681973481348 -0.000069360691 -668.681973722905 -0.000000241558 -668.681973694762 0.000000028144 -668.681973737564 -0.000000042803 -668.681973744052 -0.000000006487 -668.681973744280 -0.000000000229 -668.681973744320 -0.000000000040 -668.681973744307 0.000000000014 -668.681973744 18 6.655866160253e+02 -3.281167065191e+03 1.088835050124e+03 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=85048460. 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= 1.25D+02 4.27D+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= 4.38D+01 1.44D+00. 84 vectors produced by pass 2 Test12= 6.39D-15 1.15D-09 XBig12= 1.13D-01 4.16D-02. 84 vectors produced by pass 3 Test12= 6.39D-15 1.15D-09 XBig12= 4.92D-05 5.97D-04. 47 vectors produced by pass 4 Test12= 6.39D-15 1.15D-09 XBig12= 5.70D-09 5.65D-06. 3 vectors produced by pass 5 Test12= 6.39D-15 1.15D-09 XBig12= 3.07D-13 5.61D-08. 1 vectors produced by pass 6 Test12= 6.39D-15 1.15D-09 XBig12= 1.65D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 387 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.860 11.371 102.925 2.969 -2.376 94.618 175.804 14.489 148.785 15.485 -13.404 193.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1206.600S 2017-09-10T00:42:00.000+02:00 -18.81071 -18.80397 -18.76521 -18.75690 -13.98399 -10.02736 -10.02604 -9.96153 -9.95804 -9.95677 -9.91513 -9.90128 -9.89856 -1.01160 -1.00347 -0.93413 -0.92637 -0.82058 -0.72232 -0.70962 -0.68826 -0.62203 -0.58313 -0.56162 -0.51588 -0.50250 -0.48089 -0.45484 -0.44554 -0.43263 -0.42311 -0.41366 -0.40081 -0.39721 -0.38089 -0.36709 -0.36478 -0.35637 -0.35414 -0.34760 -0.33888 -0.32905 -0.32071 -0.31107 -0.30159 -0.29972 -0.26190 -0.25473 -0.23416 -0.22433 -0.19280 -0.05569 -0.04105 0.04533 0.05404 0.05752 0.06544 0.09241 0.10157 0.10722 0.11534 0.13120 0.13539 0.14166 0.14770 0.15727 0.16102 0.16209 0.17167 0.17461 0.17855 0.18111 0.18618 0.19331 0.20097 0.20660 0.21550 0.22152 0.23849 0.24817 0.26021 0.26885 0.27695 0.28209 0.29869 0.30414 0.30541 0.31575 0.34139 0.35129 0.35859 0.36498 0.38758 0.40579 0.41103 0.41305 0.44750 0.45854 0.46123 0.48069 0.48950 0.50026 0.50804 0.53179 0.54811 0.56719 0.59101 0.65328 0.67371 0.69696 0.73904 0.75636 0.77031 0.79804 0.81679 0.82494 0.84632 0.86555 0.87495 0.89461 0.91154 0.93857 0.94891 0.95605 0.97017 0.99908 1.02038 1.03657 1.04743 1.05667 1.06498 1.07003 1.08913 1.09292 1.10333 1.11384 1.15482 1.17499 1.25618 1.26158 1.31104 1.34602 1.43618 1.67175 1.68305 1.74715 1.75285 22.35412 22.46431 22.48326 22.49588 22.59772 22.61308 22.61858 22.64691 31.47032 41.50616 41.51640 41.54337 41.54948 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 -0.262810 -0.268316 -0.243587 -0.240239 -0.555250 -0.255770 -0.494818 0.238573 0.267793 -0.224041 -0.226688 -0.674077 -0.675101 0.275523 0.241724 0.265832 0.287746 0.282046 0.229431 0.231167 0.225460 0.231653 0.212687 0.234721 0.226920 0.211607 0.233389 0.224427 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 -0.262810 -0.268316 -0.243587 -0.240239 0.014541 0.019753 0.012737 0.238573 0.267793 0.236557 0.230425 0.000251 -0.005679 0.00000 5.62308241e-01 9.10502472e-01 -1.66438070e-01 1.22859791e+02 1.13706692e+01 1.02925460e+02 2.96915997e+00 -2.37593056e+00 9.46179802e+01 -22.5759 -3.1568 -0.0007 -0.0004 0.0005 5.3252 9.2229 21.8098 46.9788 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 -19.7639 21.0813 46.9393 53.9828 58.0906 96.1136 103.8299 141.0122 166.2326 190.3691 201.6693 230.6470 253.2921 284.4619 292.6083 313.8677 342.5700 361.6321 408.3919 447.3682 601.1660 643.0207 686.6124 694.6802 732.3085 793.2197 799.7440 800.3639 808.5359 846.4690 918.2038 958.2419 994.1651 1019.3550 1027.7026 1101.7007 1110.8027 1113.6927 1120.3137 1130.1675 1134.0032 1134.6559 1191.0990 1208.6835 1246.8555 1249.3669 1291.2522 1318.9497 1353.2175 1356.0449 1372.0118 1398.0291 1401.8136 1452.6865 1460.7424 1462.6424 1471.3105 1474.6427 1485.0163 1486.0049 1628.3997 1638.9001 1651.5413 2993.8522 2995.8800 3008.1220 3011.7769 3033.5409 3059.4277 3065.1527 3070.2390 3090.6806 3092.0200 3104.4760 3107.4391 3109.4106 3447.5255 3572.9824 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