Gaussian 09 GINC-KIMIK2070 CBGUSER 000255859 EM64L-G09RevD.01 12-Feb-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 201.11030319999992 0 1 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10830.inp" -scrdir="/scratch/" chk=000255859.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255859 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 7 10 12 11 13 11 10 27 7 8 9 16 10 11 17 18 19 20 21 22 14 23 24 15 25 26 28 29 30 31 32 33 1.3652 1.383 1.4631 1.3602 1.4667 1.2064 1.2777 1.0105 1.5583 1.5294 1.53 1.1238 1.5377 1.5454 1.0999 1.0959 1.0958 1.0969 1.0973 1.097 1.5153 1.1039 1.1034 1.5138 1.1059 1.1043 1.0963 1.0989 1.0999 1.0964 1.1007 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 10 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 17 17 18 6 6 6 20 20 21 2 2 5 3 3 4 2 2 2 14 14 23 3 3 3 15 15 25 12 12 12 28 28 29 13 13 13 31 31 32 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 12 13 27 8 9 16 9 16 16 6 10 11 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 5 7 7 4 7 7 14 23 24 23 24 24 15 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 118.6601 118.0034 122.608 111.4549 110.8015 106.1959 110.8049 108.5165 108.9036 110.1459 106.7507 106.5099 114.7838 110.6021 107.6515 111.2262 112.4785 110.7595 107.6943 107.2317 107.2068 110.7831 112.1797 112.1785 106.8873 106.7947 107.7153 129.3279 108.9973 121.6707 124.6787 107.8298 127.478 103.2573 108.3906 108.367 112.6871 112.7713 110.9186 110.0436 100.3092 108.3704 113.4764 112.9093 110.9089 111.3781 111.4407 111.1969 108.0963 107.9986 106.5216 111.4198 111.1454 111.5573 107.4459 107.7585 107.3031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 10 10 10 13 13 11 11 11 27 27 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 6 6 11 11 1 1 6 6 10 10 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 10 10 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 7 14 23 24 4 7 15 25 26 2 7 1 10 11 1 10 11 1 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 5 2 5 2 5 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -2.6627 176.5935 -178.5065 -58.7763 61.6773 -2.5919 178.6601 75.8865 -164.2869 -48.0156 -1.0336 179.7928 -49.5589 70.9399 -167.0292 74.3271 -165.1742 -43.1433 -167.5588 -47.0601 74.9708 -52.8284 68.0742 -171.9777 -176.7124 -55.8098 64.1383 63.766 -175.3314 -55.3833 -174.3721 -55.0143 66.3885 -50.1147 69.2431 -169.3542 69.1742 -171.468 -50.0652 116.2897 -64.3863 -6.063 173.2609 -129.6805 49.6434 -5.1588 176.1386 114.5233 -64.1793 -119.3492 61.9482 178.4396 -60.7568 57.9279 61.7083 -177.4882 -58.8034 -64.817 55.9865 174.6712 171.0917 -69.1047 50.6103 59.6136 179.4172 -60.8678 -67.6842 52.1194 171.8345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7399 LenP2D= 24289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.91D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00065 0.00317 0.00370 0.00481 0.00559 0.00616 0.00712 0.00795 0.01832 0.02135 0.02826 0.03471 0.03666 0.04325 0.04752 0.05070 0.05136 0.05172 0.05398 0.05481 0.05543 0.05609 0.05665 0.05701 0.05712 0.05742 0.05812 0.05851 0.05872 0.08036 0.09230 0.11058 0.11596 0.13645 0.13992 0.14180 0.15498 0.15865 0.15918 0.15986 0.16000 0.16001 0.16008 0.16011 0.16018 0.16043 0.16080 0.16158 0.16677 0.17334 0.18154 0.19828 0.21331 0.21820 0.22186 0.23679 0.23751 0.25192 0.26616 0.27125 0.29095 0.29353 0.29924 0.30431 0.30888 0.31001 0.31753 0.33066 0.33181 0.33239 0.33338 0.33359 0.33605 0.33730 0.33844 0.33971 0.34016 0.34047 0.34078 0.34103 0.34123 0.34187 0.35125 0.35868 0.36318 0.37417 0.42779 0.45177 0.48007 0.53310 0.72340 0.97986 RFO step: Lambda=-3.36242089D-09. 1 2 3 0.01710504 0.00020592 0.00000002 0.00012606 0.00000019 0.00000019 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 R28 R29 R30 R31 R32 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.73958 2.66050 2.80418 2.60123 2.83604 2.36946 2.44630 1.96027 2.94704 2.92128 2.92299 2.08824 2.92337 2.93249 2.08573 2.08625 2.08815 2.08758 2.08671 2.08870 2.88344 2.09497 2.09607 2.89229 2.08062 2.08653 2.08849 2.08480 2.08380 2.08976 2.08428 2.08535 2.04260 2.02944 2.02807 1.92966 1.93211 1.84915 1.93606 1.90544 1.90919 1.88253 1.87905 1.91292 1.99578 1.92748 1.86475 1.94875 1.93316 1.91450 1.89415 1.88283 1.88875 1.91317 1.93530 1.95689 1.88910 1.87791 1.88933 2.25798 1.91876 2.10533 2.17837 1.96717 2.13762 1.86242 1.89899 1.90529 1.94781 1.94635 1.90182 1.93070 1.79900 1.89329 1.96000 1.94659 1.92796 1.92072 1.93334 1.92771 1.89264 1.89537 1.89315 1.91159 1.93601 1.93464 1.88739 1.88848 1.90450 -0.10697 2.98323 -3.05374 -0.94978 1.12374 -0.01423 3.13529 1.50692 -2.67769 -0.63336 -0.04296 -3.12841 -1.02593 1.06352 -3.11597 1.12674 -3.06699 -0.96330 -3.08831 -0.99885 1.10483 -1.03697 1.07617 -3.12323 3.09583 -1.07422 1.00957 0.99069 3.10383 -1.09556 -3.10756 -1.02285 1.09122 -0.95859 1.12613 -3.04300 1.14433 -3.05414 -0.94008 2.64423 -0.54352 0.55283 -2.63492 -1.58536 1.51007 -0.08376 3.06554 1.98785 -1.14603 -2.11496 1.03434 3.13673 -1.05373 1.04419 1.06434 -3.12612 -1.02820 -1.06725 1.02548 3.12340 3.04160 -1.15956 0.95908 1.04223 3.12426 -1.04029 -1.13269 0.94934 3.06797 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 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0.00011 -0.00004 0.00013 0.00005 -0.00014 0.00004 0.00010 -0.00018 -0.00001 0.00085 0.00097 0.00094 0.00091 0.00136 -0.00002 0.00343 0.00326 0.00364 0.00003 -0.00085 -0.00431 -0.00438 -0.00465 -0.00423 -0.00430 -0.00457 -0.00472 -0.00479 -0.00506 -0.00140 -0.00142 -0.00139 -0.00116 -0.00119 -0.00115 -0.00148 -0.00150 -0.00147 -0.00350 -0.00358 -0.00329 -0.00341 -0.00348 -0.00319 -0.00280 -0.00287 -0.00258 0.01083 0.01158 0.01079 0.01154 0.01142 0.01216 0.01974 0.01839 0.02014 0.01880 0.01920 0.01786 -0.00024 -0.00021 -0.00034 -0.00034 -0.00031 -0.00044 -0.00025 -0.00022 -0.00035 -0.00039 -0.00023 -0.00052 -0.00028 -0.00012 -0.00041 -0.00058 -0.00042 -0.00071 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00007 0.00003 0.00001 0.00005 0.00000 -0.00001 0.00001 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0.00001 -0.00062 0.00020 0.00001 0.00006 -0.00007 -0.00005 -0.00004 0.00005 -0.00017 -0.00022 0.00000 -0.00002 0.00009 0.00033 0.00006 0.00003 -0.00002 0.00000 0.00002 0.00007 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00005 -0.00003 0.00025 0.00006 -0.00026 0.00024 -0.00038 -0.00038 0.00018 0.00041 -0.00009 0.00037 0.00006 0.00032 -0.00099 -0.00027 0.00055 0.00000 0.00008 0.00006 -0.00008 -0.00004 -0.00003 0.00011 0.00010 -0.00017 -0.00018 -0.00016 0.00029 0.00014 -0.00119 0.00109 -0.00001 -0.00017 0.00019 -0.00016 0.00025 -0.00007 -0.00005 0.00014 -0.00011 -0.00063 0.00018 0.00016 0.00002 0.00007 0.00021 0.00005 -0.00005 -0.00008 0.00002 0.00012 -0.00007 0.00017 0.00005 -0.00013 0.00002 0.00012 -0.00022 -0.00004 0.00076 0.00111 0.00109 0.00107 0.00143 -0.00007 0.00378 0.00359 0.00399 -0.00014 -0.00096 -0.00459 -0.00488 -0.00506 -0.00446 -0.00474 -0.00492 -0.00499 -0.00527 -0.00545 -0.00141 -0.00145 -0.00140 -0.00122 -0.00126 -0.00121 -0.00149 -0.00153 -0.00148 -0.00382 -0.00391 -0.00358 -0.00365 -0.00374 -0.00341 -0.00308 -0.00318 -0.00285 0.01187 0.01257 0.01198 0.01267 0.01257 0.01326 0.02243 0.02098 0.02293 0.02147 0.02190 0.02044 -0.00012 -0.00010 -0.00026 -0.00029 -0.00027 -0.00043 -0.00022 -0.00020 -0.00036 -0.00035 -0.00019 -0.00051 -0.00018 -0.00002 -0.00035 -0.00053 -0.00037 -0.00070 2.73896 2.66070 2.80418 2.60129 2.83597 2.36941 2.44626 1.96032 2.94686 2.92107 2.92299 2.08822 2.92346 2.93282 2.08579 2.08628 2.08813 2.08758 2.08673 2.08876 2.88344 2.09502 2.09607 2.89227 2.08063 2.08652 2.08850 2.08478 2.08379 2.08975 2.08432 2.08532 2.04286 2.02949 2.02781 1.92991 1.93173 1.84877 1.93624 1.90585 1.90910 1.88290 1.87911 1.91325 1.99479 1.92721 1.86530 1.94875 1.93324 1.91456 1.89408 1.88279 1.88872 1.91328 1.93540 1.95672 1.88892 1.87776 1.88963 2.25812 1.91757 2.10642 2.17836 1.96700 2.13781 1.86226 1.89924 1.90523 1.94776 1.94649 1.90171 1.93007 1.79917 1.89346 1.96002 1.94666 1.92817 1.92077 1.93330 1.92763 1.89265 1.89549 1.89308 1.91176 1.93607 1.93451 1.88740 1.88859 1.90428 -0.10701 2.98399 -3.05263 -0.94869 1.12482 -0.01280 3.13522 1.51070 -2.67410 -0.62937 -0.04310 -3.12937 -1.03052 1.05865 -3.12103 1.12229 -3.07173 -0.96822 -3.09329 -1.00412 1.09939 -1.03838 1.07472 -3.12463 3.09461 -1.07548 1.00836 0.98921 3.10230 -1.09704 -3.11138 -1.02676 1.08764 -0.96224 1.12239 -3.04641 1.14124 -3.05732 -0.94293 2.65611 -0.53095 0.56481 -2.62224 -1.57279 1.52333 -0.06133 3.08652 2.01078 -1.12455 -2.09307 1.05478 3.13661 -1.05383 1.04393 1.06405 -3.12638 -1.02863 -1.06747 1.02529 3.12304 3.04125 -1.15974 0.95856 1.04204 3.12423 -1.04064 -1.13322 0.94897 3.06728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.079044 0.017160 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.434240e-07 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 R28 R29 R30 R31 R32 1 2 2 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 7 10 12 11 13 11 10 27 7 8 9 16 10 11 17 18 19 20 21 22 14 23 24 15 25 26 28 29 30 31 32 33 1.4497 1.4079 1.4839 1.3765 1.5008 1.2539 1.2945 1.0373 1.5595 1.5459 1.5468 1.1051 1.547 1.5518 1.1037 1.104 1.105 1.1047 1.1042 1.1053 1.5259 1.1086 1.1092 1.5305 1.101 1.1041 1.1052 1.1032 1.1027 1.1059 1.103 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 11 10 7 7 7 8 8 9 1 1 1 6 6 10 6 6 6 17 17 18 6 6 6 20 20 21 2 2 5 3 3 4 2 2 2 14 14 23 3 3 3 15 15 25 12 12 12 28 28 29 13 13 13 31 31 32 2 3 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 14 14 14 14 14 14 15 15 15 15 15 15 12 13 27 8 9 16 9 16 16 6 10 11 10 11 11 17 18 19 18 19 19 20 21 22 21 22 22 5 7 7 4 7 7 14 23 24 23 24 24 15 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 117.0324 116.2782 116.2001 110.5616 110.7019 105.9484 110.9282 109.1739 109.3886 107.8608 107.6618 109.6025 114.3495 110.4365 106.8425 111.6551 110.7619 109.693 108.5271 107.8783 108.2173 109.6166 110.8845 112.1216 108.2377 107.5965 108.2509 129.3727 109.9369 120.6266 124.8115 112.7104 122.4765 106.7088 108.8041 109.1652 111.6011 111.5177 108.966 110.621 103.075 108.4778 112.2997 111.5316 110.4639 110.0491 110.7725 110.4495 108.4401 108.5967 108.4693 109.5263 110.9255 110.8464 108.1394 108.2017 109.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 12 12 10 10 10 13 13 11 11 11 27 27 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 1 1 6 6 11 11 1 1 6 6 10 10 2 2 2 23 23 23 24 24 24 3 3 3 25 25 25 26 26 2 2 2 2 2 3 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 12 12 12 11 11 13 13 13 10 10 7 7 7 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 7 14 23 24 4 7 15 25 26 2 7 1 10 11 1 10 11 1 10 11 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 5 2 5 2 5 3 4 3 4 3 4 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -6.1291 170.9267 -174.9665 -54.4187 64.3858 -0.8153 179.6387 86.3403 -153.4205 -36.2887 -2.4614 -179.2447 -58.7813 60.9355 -178.532 64.5576 -175.7256 -55.1931 -176.947 -57.2302 63.3023 -59.4141 61.6598 -178.9478 177.378 -61.548 57.8443 56.7625 177.8364 -62.7712 -178.0503 -58.6048 62.5222 -54.9233 64.5222 -174.3508 65.565 -174.9895 -53.8625 151.5033 -31.1415 31.6751 -150.9697 -90.8345 86.5208 -4.7993 175.6426 113.8956 -65.6625 -121.1784 59.2635 179.7212 -60.3743 59.8276 60.9822 -179.1133 -58.9114 -61.1487 58.7559 178.9578 174.2708 -66.4376 54.9512 59.7151 179.0067 -59.6045 -64.8985 54.3931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.256336 0.000000 2.352799 4.585697 0.000000 3.499393 3.869226 2.274390 0.000000 2.903913 2.405209 3.556985 3.388169 0.000000 2.399474 2.647173 3.416618 3.134374 3.798645 0.000000 1.365188 2.379384 2.350646 2.472382 2.461741 1.558314 0.000000 2.828284 2.853990 4.572527 4.609162 4.420978 1.529375 2.551620 0.000000 3.051642 4.155000 3.355889 3.351471 4.973475 1.530049 2.542217 2.518397 0.000000 2.331985 1.382964 3.402830 3.046847 1.277748 2.608001 1.537662 3.210516 3.923936 0.000000 2.334768 3.517377 1.360156 1.206445 2.905909 2.551751 1.545409 3.900677 2.849134 2.488738 0.000000 4.550987 1.463069 5.819181 4.928372 2.909962 4.084559 3.764557 4.130350 5.587414 2.448271 4.745778 0.000000 3.802388 5.862210 1.466688 2.752427 4.604483 4.704862 3.743125 5.962673 4.388227 4.658917 2.423742 7.008306 0.000000 5.496425 2.335287 6.897643 5.865411 4.356999 4.492944 4.670355 4.245082 5.946930 3.653288 5.749936 1.515312 8.127915 0.000000 4.629120 6.575741 2.442273 3.127099 5.754282 4.936256 4.417739 6.267306 4.187117 5.557423 3.085101 7.813804 1.513801 8.752562 0.000000 3.315624 2.406813 4.024285 3.041277 3.921776 1.123783 2.160586 2.166451 2.172109 2.718985 2.877932 3.680505 5.175981 3.923473 5.335728 0.000000 3.046271 2.213939 5.004599 4.931936 4.007495 2.183333 2.756035 1.099936 3.482998 2.852413 4.248050 3.284639 6.437050 3.379671 6.934969 2.537674 0.000000 2.639093 3.645031 4.567555 5.110079 4.803961 2.195839 2.893839 1.095929 2.766342 3.729916 4.212141 4.914779 5.965459 5.141367 6.299079 3.102637 1.773044 0.000000 3.884634 3.544056 5.448285 5.270036 5.388639 2.174341 3.505049 1.095790 2.806192 4.136900 4.715625 4.680677 6.769780 4.451117 6.885736 2.473653 1.767689 1.764178 0.000000 3.986099 4.733336 4.440227 4.285732 5.899763 2.176074 3.501623 2.697976 1.096907 4.762305 3.911525 6.104339 5.407342 6.206472 5.031019 2.573022 3.742207 2.971276 2.540897 0.000000 2.775867 4.721572 3.099174 3.808466 5.202311 2.193823 2.774117 2.869581 1.097334 4.279737 3.051371 6.184031 4.122672 6.662009 3.964817 3.102943 3.849082 2.684746 3.303236 1.762572 0.000000 3.572903 4.555381 3.133272 2.750953 5.116760 2.193529 2.864669 3.480983 1.096968 4.196411 2.577535 5.933671 3.871240 6.377349 3.439878 2.470546 4.342262 3.822340 3.756821 1.761221 1.772018 0.000000 5.021590 2.092415 5.873966 4.689896 2.883229 4.556227 4.090485 4.910066 5.971489 2.715836 4.740784 1.103880 6.897229 2.192044 7.713036 4.012675 4.196995 5.732291 5.463845 6.554654 6.623754 6.125212 0.000000 4.630642 2.091717 6.102085 5.556038 2.892145 4.668235 4.138718 4.527782 6.185567 2.735723 5.205279 1.103351 7.322948 2.192670 8.278734 4.483753 3.568996 5.125467 5.185412 6.757407 6.630989 6.616127 1.818149 0.000000 4.023818 6.481572 1.988680 3.768307 5.027313 5.364444 4.312013 6.458354 5.045738 5.204951 3.232138 7.616379 1.105941 8.795865 2.201950 5.980007 6.912104 6.290415 7.324781 6.060171 4.569384 4.681968 7.572163 7.794158 0.000000 4.316480 5.867429 2.095569 2.599968 4.384163 5.135033 4.049610 6.460197 5.034778 4.646548 2.622124 6.848606 1.104254 8.045505 2.193719 5.420585 6.805370 6.598616 7.283854 6.065703 4.950256 4.439656 6.571954 7.176082 1.820484 0.000000 3.836935 2.707670 4.531626 4.185177 1.010549 4.617083 3.402993 5.106314 5.883728 2.011343 3.858348 2.666948 5.489392 4.182012 6.669336 4.605046 4.522124 5.543803 6.023288 6.760007 6.166853 6.030226 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9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13092 0.86133 1.02110 0.92349 1.41158 1.36540 1.16870 0.47505 0.45596 0.34240 1.13236 0.85928 0.94921 0.88680 1.01196 1.20175 1.22409 0.17228 0.39817 0.41650 1.13235 0.85928 0.95112 0.88245 1.02494 1.21300 1.20392 0.18441 0.41785 0.35733 1.13244 0.85921 0.97239 0.83228 1.27096 1.05976 1.08546 0.41588 0.30262 0.27283 1.15964 0.83051 0.87795 0.74498 1.09796 0.92507 0.95076 0.29104 0.13696 0.31071 1.17431 0.81410 0.72655 0.56045 0.88384 0.85876 0.88023 -0.01972 0.06410 0.12493 1.17443 0.81364 0.75504 0.54216 0.89924 0.87786 0.74292 0.04498 0.00174 -0.03470 1.17420 0.81428 0.72451 0.69567 0.90670 0.89902 0.92262 0.20397 0.19479 0.21576 1.17419 0.81424 0.72252 0.71944 0.88623 0.91683 0.92740 0.15199 0.21107 0.22908 1.17453 0.81392 0.79268 0.25094 0.81982 0.88268 0.80136 0.08976 0.10045 0.17268 1.17452 0.81380 0.80282 0.25137 0.86198 0.80920 0.81410 0.06568 0.12573 0.10895 1.17440 0.81420 0.74975 0.59840 0.75200 0.88272 0.95827 0.04663 0.12728 0.15381 1.17442 0.81420 0.75374 0.59112 0.72749 0.90343 0.95689 0.05512 0.13374 0.14418 1.17420 0.81433 0.72706 0.68302 0.90901 0.91422 0.90808 0.17841 0.19093 0.18556 1.17419 0.81439 0.72759 0.67164 0.91059 0.92113 0.90547 0.18508 0.20103 0.17601 0.50567 0.26539 0.51102 0.23412 0.51263 0.25654 0.51476 0.27190 0.51335 0.26675 0.51192 0.25243 0.51589 0.24908 0.51485 0.26123 0.51555 0.26547 0.51458 0.26045 0.51181 0.26076 0.50717 0.23531 0.51109 0.27373 0.51011 0.25672 0.50910 0.25423 0.51083 0.26783 0.50887 0.23424 0.51067 0.25948 -2.4285 0.3750 1.2100 2.7391 -65.9015 -88.8244 -96.4224 -5.2445 -1.3372 -4.2288 17.8146 -5.1083 -12.7063 -5.2445 -1.3372 -4.2288 -10.6461 -27.8039 15.4132 -14.3555 25.3914 -8.0312 -9.0005 -14.1633 -1.7447 -3.2395 -2965.0027 -969.8517 -528.2556 -36.9402 66.8450 -60.4841 84.1219 106.1455 98.6550 -672.7796 -626.1325 -253.2160 8.8143 35.7043 -17.1311 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 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599856 0.000000 2.573767 4.444714 0.000000 3.635499 3.182477 2.331863 0.000000 2.741893 2.443398 3.852544 3.801786 0.000000 2.433226 2.774661 3.486603 3.106621 3.761189 0.000000 1.449726 2.420860 2.439725 2.463707 2.471713 1.559505 0.000000 2.901076 3.175455 4.753536 4.547528 4.068312 1.545876 2.552490 0.000000 2.964693 4.255350 3.448273 3.570219 4.996848 1.546780 2.555396 2.547641 0.000000 2.419858 1.407875 3.487060 2.976033 1.294525 2.610476 1.546981 3.099736 3.959447 0.000000 2.453432 3.185711 1.376510 1.253865 3.209491 2.555422 1.551809 3.925526 2.969638 2.488451 0.000000 4.856240 1.483907 5.624227 4.221188 2.923787 4.246811 3.803873 4.452542 5.734320 2.466397 4.410998 0.000000 4.068824 5.539179 1.500767 2.774875 5.028054 4.759316 3.831771 6.141223 4.529577 4.728025 2.444644 6.586788 0.000000 6.011836 2.414987 6.622326 4.841768 4.406260 4.838887 4.801451 5.024388 6.249279 3.731759 5.298379 1.525851 7.477538 0.000000 4.867198 6.321536 2.492540 3.345997 6.232612 5.047133 4.559315 6.495774 4.396373 5.698551 3.219942 7.487773 1.530535 8.173902 0.000000 3.359594 2.418930 3.945979 2.842064 4.064692 1.105051 2.144818 2.175544 2.179112 2.783709 2.763891 3.805116 5.023918 4.105790 5.241843 0.000000 3.283999 2.620755 5.220807 4.772611 3.643131 2.206167 2.813273 1.103718 3.518374 2.760024 4.259333 3.666196 6.614829 4.261271 7.142987 2.516416 0.000000 2.577250 3.919393 4.788546 5.094275 4.189238 2.195109 2.818085 1.103998 2.816133 3.482229 4.240974 5.166057 6.242068 5.925788 6.645964 3.098263 1.792030 0.000000 3.909664 3.925280 5.574400 5.215538 5.132028 2.182204 3.511849 1.105000 2.770252 4.100151 4.730506 5.131955 6.884811 5.425154 7.038786 2.526237 1.785511 1.789575 0.000000 3.939329 4.844216 4.528703 4.422664 5.886366 2.181791 3.512964 2.746062 1.104698 4.779701 3.993102 6.279785 5.522465 6.585987 5.202116 2.547732 3.761659 3.105240 2.507403 0.000000 2.629201 4.856829 3.393610 4.176567 5.105133 2.197643 2.798770 2.842661 1.104239 4.274411 3.302126 6.332584 4.549352 7.026204 4.479253 3.101140 3.861598 2.664253 3.180959 1.789757 0.000000 3.423632 4.554647 3.023341 3.040002 5.300005 2.214002 2.849532 3.521637 1.105290 4.273636 2.645037 5.998525 3.806867 6.468106 3.449816 2.510843 4.384991 3.855117 3.768320 1.783334 1.790386 0.000000 5.095573 2.119320 5.477640 4.076512 2.852010 4.815454 4.074569 5.246305 6.217337 2.701561 4.364812 1.108609 6.266596 2.191510 7.291328 4.405352 4.557880 5.882742 6.012650 6.884016 6.775893 6.330441 0.000000 5.019414 2.124379 6.193950 5.099410 2.922618 4.681724 4.220851 4.552286 6.219476 2.779227 5.079533 1.109192 7.277224 2.190908 8.253181 4.424592 3.604632 5.126841 5.258550 6.747259 6.695103 6.634298 1.805164 0.000000 4.380049 6.272518 2.052354 3.761454 5.357599 5.522175 4.459953 6.788775 5.274545 5.292482 3.256892 7.267887 1.101018 8.285885 2.198554 5.918563 7.253843 6.737141 7.594124 6.297016 5.094438 4.650908 6.886765 7.861402 0.000000 4.569225 5.320382 2.126452 2.460352 4.933863 5.062687 4.065783 6.480819 5.078900 4.660710 2.566831 6.185297 1.104143 7.013009 2.191375 5.124578 6.811165 6.720306 7.241553 6.050365 5.279277 4.337809 5.727190 6.957599 1.811468 0.000000 3.754458 2.650658 4.796028 4.471902 1.037331 4.555880 3.401596 4.724793 5.896175 1.984341 4.082932 2.560621 5.866232 4.084599 7.108462 4.706605 4.095145 4.920130 5.736239 6.725110 6.072852 6.206377 2.365496 2.344682 6.189216 5.634335 0.000000 6.952853 3.388835 7.545175 5.758956 5.065558 5.923671 5.796649 6.041696 7.348574 4.598890 6.254336 2.169307 8.342094 1.105182 9.104529 5.210366 5.203167 6.904136 6.438924 7.687852 8.107095 7.556309 2.539971 2.540107 9.112756 7.795707 4.546574 0.000000 6.098398 2.669783 6.990485 5.302815 4.832174 4.664301 4.939284 4.589926 6.059579 4.029945 5.650158 2.177010 7.961256 1.103229 8.546575 3.931867 3.793172 5.539248 4.811729 6.234816 6.852427 6.415966 3.107966 2.534839 8.795755 7.617431 4.604788 1.791615 0.000000 6.155101 2.660161 6.364472 4.332149 4.785014 4.792175 4.810231 5.268898 6.052395 3.971643 5.017456 2.172527 7.052416 1.102699 7.625214 3.905381 4.697032 6.235005 5.615615 6.376844 6.925530 6.098998 2.531602 3.104378 7.939131 6.518139 4.610831 1.792948 1.789928 0.000000 5.909676 7.255167 3.445450 4.165548 7.121291 6.129133 5.606777 7.592922 5.470677 6.657318 4.198502 8.337266 2.167228 8.988340 1.105853 6.260161 8.221171 7.750671 8.123952 6.226130 5.553381 4.487248 8.046444 9.141295 2.534951 2.558863 7.950386 9.871348 9.426327 8.373705 0.000000 4.971407 5.898967 2.809732 2.883532 6.237358 4.615570 4.381045 6.124332 3.973000 5.508283 3.056457 7.073736 2.182856 7.580523 1.102951 4.618082 6.766362 6.438939 6.557443 4.659269 4.312789 2.918265 6.955014 7.916205 3.111863 2.512289 7.075117 8.530405 7.905470 6.946830 1.788539 0.000000 4.742519 6.720619 2.717352 4.012927 6.543024 5.041655 4.691250 6.374898 4.134055 6.006311 3.608505 7.996149 2.182290 8.726731 1.103521 5.416046 7.143443 6.382991 6.865408 4.887456 3.998750 3.278374 7.906078 8.678493 2.553144 3.106920 7.493534 9.708476 8.993648 8.252273 1.789704 1.797663 0.000000 0.7987328 0.3813234 0.3368739 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= 181 181 181 183 183 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7407 LenP2D= 24174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.24D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -770.746518719733 -770.717236871433 0.029281848300 -771.018443102331 -0.301206230898 -770.989115329910 0.029327772420 -771.115364449699 -0.126249119789 -771.145214468766 -0.029850019067 -771.145654267461 -0.000439798695 -771.145740590499 -0.000086323038 -771.145751687240 -0.000011096741 -771.145663761899 0.000087925341 -771.145663953500 -0.000000191601 -771.145664089326 -0.000000135826 -771.145664215052 -0.000000125726 -771.145664267675 -0.000000052623 -771.145664268712 -0.000000001037 -771.145664268697 0.000000000014 -771.145664268694 0.000000000004 -771.145664269 17 7.683823190638e+02 -4.065885761863e+03 1.396797056298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.55449137e-01 1.47522712e-01 4.76066531e-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 29 30 31 32 33 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002690973 -0.035620789 -0.054607464 -0.003252623 -0.001463978 0.005229030 0.002974166 -0.005937431 -0.011238839 0.000504930 0.040492408 0.056023204 0.024112672 0.001853852 -0.009461368 -0.004173111 0.009595950 0.011252630 -0.006610921 0.023973820 0.041318534 -0.009284182 -0.002491749 -0.005146316 0.006357518 -0.002748867 0.002747413 -0.000846123 -0.004192611 0.009721308 -0.009542062 -0.032002889 -0.042233760 0.000237913 -0.003610934 0.001912884 0.002488508 0.002091090 -0.009597282 -0.008031587 -0.000829263 0.004850102 0.004803398 -0.001366322 0.010041749 0.004889028 -0.004974604 -0.008544986 -0.000188557 -0.000999050 -0.000033943 0.004685790 -0.001879580 -0.004223571 0.000261111 -0.003277591 0.005930399 -0.002849384 -0.003704686 0.003330684 0.001219185 -0.001372070 -0.005624382 0.002954824 0.003779879 0.002321419 -0.002349523 0.003662606 -0.000710122 -0.003472858 0.003320506 -0.001650810 0.004877968 0.004661934 0.004119362 0.002541827 0.000966607 0.000491988 -0.016400421 0.007930382 -0.000467968 -0.005078707 0.003041375 0.000207116 -0.000367943 -0.001837226 -0.003596085 0.002303486 0.002303078 0.001779307 0.005228796 0.003015341 -0.001484714 -0.001155639 0.001748630 0.000768746 0.000471545 -0.004127821 -0.003424267 0.056023204 0.013064325 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.166008976421 -771.166171306168 -0.000162329747 -771.166168318433 0.000002987735 -771.166172433465 -0.000004115033 -771.165975847065 0.000196586400 -771.165975932716 -0.000000085651 -771.165976206685 -0.000000273969 -771.165976323140 -0.000000116456 -771.165976404810 -0.000000081670 -771.165976405851 -0.000000001041 -771.165976405904 -0.000000000053 -771.165976405980 -0.000000000076 -771.165976405992 -0.000000000012 -771.165976406 13 7.675148020824e+02 -4.031166964741e+03 1.379972349633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 402653184 MDV= 251296413 LenX= 251296413 LenY= 251261376 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.242274 -18.809213 -18.806794 -18.764026 -13.991581 -10.033682 -10.005831 -10.003622 -9.970097 -9.958483 -9.913085 -9.902861 -9.896152 -9.881364 -9.878899 -1.070264 -1.012136 -0.985820 -0.935005 -0.827579 -0.746012 -0.709301 -0.705382 -0.661772 -0.617755 -0.599769 -0.579584 -0.538087 -0.523385 -0.499161 -0.481030 -0.468304 -0.442263 -0.441251 -0.427177 -0.410152 -0.405177 -0.398136 -0.384229 -0.371951 -0.358466 -0.358020 -0.353364 -0.348244 -0.338705 -0.333617 -0.331126 -0.321216 -0.315966 -0.313948 -0.299348 -0.298828 -0.291580 -0.288577 -0.274441 -0.258445 -0.241626 -0.225595 -0.221558 -0.056296 -0.033073 0.029734 0.044425 0.060973 0.073409 0.076789 0.085481 0.097118 0.115930 0.119148 0.122627 0.130682 0.140336 0.142713 0.145890 0.153646 0.155259 0.162713 0.167120 0.173429 0.175427 0.176501 0.180194 0.184386 0.188309 0.195360 0.209853 0.216340 0.219954 0.233092 0.241856 0.247118 0.254395 0.259559 0.267869 0.271425 0.277356 0.290239 0.298339 0.301749 0.311039 0.317068 0.325101 0.339173 0.346484 0.353787 0.367847 0.384344 0.395674 0.405958 0.417535 0.424168 0.432588 0.437092 0.455447 0.474838 0.477797 0.499133 0.517129 0.522232 0.544546 0.569178 0.576166 0.584698 0.650085 0.661515 0.688032 0.721237 0.761215 0.790143 0.813152 0.830590 0.837486 0.845978 0.865336 0.892005 0.902763 0.908864 0.921895 0.939935 0.956852 0.963162 0.988467 1.015906 1.024570 1.047297 1.055835 1.061775 1.068425 1.073873 1.079135 1.091967 1.102679 1.111389 1.118838 1.138741 1.154867 1.173715 1.195571 1.202892 1.252073 1.261029 1.281569 1.322483 1.355013 1.431904 1.466915 1.714981 1.743442 1.777280 2.040773 22.369990 22.480638 22.488862 22.542517 22.570368 22.607736 22.610913 22.626547 22.660988 22.669052 31.522014 41.506999 41.542446 41.562273 53.051556 37.167439 29.115251 29.115622 29.116801 22.046518 15.955223 15.956211 15.958316 15.959678 15.959548 15.958429 15.956435 15.956821 15.956331 15.956547 3.558505 2.546972 2.492148 2.814916 2.141519 1.597131 1.547650 1.522026 1.624815 1.380489 1.583690 1.598398 1.497869 1.556204 1.720911 1.606053 1.849752 1.102044 1.518485 1.653359 1.470983 1.546904 1.872957 1.288559 1.589357 1.264400 1.363226 1.327089 1.320603 1.319527 1.181075 1.525932 1.657577 1.905389 1.439171 2.727584 1.516240 1.405128 1.821943 2.247990 2.377739 2.127309 2.460605 1.952012 2.267165 2.232548 2.415401 2.069794 1.613744 1.674119 1.534278 1.316261 1.156700 1.238048 1.159223 1.145918 1.278602 1.573871 1.648259 1.081576 1.266007 1.201586 1.304894 1.338847 1.220822 1.281777 1.178844 1.276953 1.347606 1.346919 1.354657 1.213660 1.400573 1.859042 1.814452 1.476279 1.416838 1.279900 1.647170 1.805135 1.811695 1.639508 1.560242 1.458669 1.514963 1.402041 2.181508 1.652592 1.453354 1.682406 2.165601 1.910596 2.109253 2.052131 2.060244 2.234647 2.144652 1.909868 2.091622 2.455073 2.176514 2.131836 2.264156 2.608545 2.492028 2.051419 2.192925 2.612664 2.008329 2.068254 2.340150 2.291377 2.590924 2.623718 2.742776 2.623468 2.616734 2.903322 2.939005 2.732685 2.928386 2.836942 2.924498 3.008622 2.941244 2.980763 2.796220 3.018523 2.906884 2.842030 2.714018 2.611927 2.614499 2.735060 2.682496 2.644790 2.757527 2.702116 2.854855 2.820393 3.143336 2.803227 2.765781 2.857636 2.933894 2.764518 2.854844 3.124958 2.874434 3.100906 3.281816 3.780304 5.075741 5.336526 5.415396 6.501743 57.407797 57.405190 57.404949 57.405552 57.406864 57.383612 57.381135 57.394855 57.399610 57.373948 80.066730 105.848543 105.842770 105.840173 135.431945 7.675148020824D+02 PT4293.300S 2018-02-12T22:48:53.000+01:00 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 29 30 31 32 33 F O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.155925 -0.252396 -0.226651 -0.203819 -0.325592 -0.067555 0.182699 -0.751528 -0.753007 0.101176 0.171846 -0.257464 -0.254347 -0.684804 -0.687129 0.228940 0.254862 0.230831 0.213346 0.219902 0.235642 0.235031 0.223920 0.218979 0.224970 0.227436 0.257524 0.215189 0.233167 0.236671 0.221343 0.256896 0.229847 0.00000 -10.03368 -10.00583 -10.00362 -9.97010 -9.95848 -9.91308 -9.90286 -9.89615 -9.88136 -9.87890 -1.07026 -1.01214 -0.98582 -0.93500 -0.82758 -0.74601 -0.70930 -0.70538 -0.66177 -0.61775 -0.59977 -0.57958 -0.53809 -0.52338 -0.49916 -0.48103 -0.46830 -0.44226 -0.44125 -0.42718 -0.41015 -0.40518 -0.39814 -0.38423 -0.37195 -0.35847 -0.35802 -0.35336 -0.34824 -0.33871 -0.33362 -0.33113 -0.32122 -0.31597 -0.31395 -0.29935 -0.29883 -0.29158 -0.28858 -0.27444 -0.25844 -0.24163 -0.22559 -0.22156 -0.05630 -0.03307 0.02973 0.04442 0.06097 0.07341 0.07679 0.08548 0.09712 0.11593 0.11915 0.12263 0.13068 0.14034 0.14271 0.14589 0.15365 0.15526 0.16271 0.16712 0.17343 0.17543 0.17650 0.18019 0.18439 0.18831 0.19536 0.20985 0.21634 0.21995 0.23309 0.24186 0.24712 0.25440 0.25956 0.26787 0.27143 0.27736 0.29024 0.29834 0.30175 0.31104 0.31707 0.32510 0.33917 0.34648 0.35379 0.36785 0.38434 0.39567 0.40596 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13100 0.86129 1.02423 0.93120 1.38614 1.35424 1.16947 0.47843 0.46968 0.38181 1.13240 0.85925 0.94952 0.90643 1.06801 1.19722 1.14783 0.25188 0.39099 0.35019 1.13243 0.85922 0.95566 0.89660 1.01951 1.17923 1.21107 0.19144 0.38810 0.38989 1.13253 0.85913 0.97614 0.85671 1.25888 1.07542 1.04143 0.43176 0.32804 0.27441 1.15980 0.83033 0.88975 0.77640 1.00795 0.89600 1.01844 0.20808 0.24455 0.26949 1.17433 0.81412 0.72697 0.57171 0.87995 0.84950 0.88624 0.00761 0.06405 0.13247 1.17456 0.81363 0.75424 0.57599 0.87036 0.86833 0.73104 0.02195 -0.00905 -0.01992 1.17423 0.81430 0.72383 0.70447 0.89731 0.89111 0.92272 0.19162 0.19133 0.20946 1.17423 0.81427 0.72222 0.71695 0.87534 0.90915 0.92697 0.14683 0.20898 0.22674 1.17458 0.81387 0.78964 0.30310 0.82621 0.83090 0.82248 0.10143 0.16212 0.11458 1.17461 0.81379 0.80268 0.28522 0.81914 0.81796 0.80477 0.06851 0.12723 0.11029 1.17443 0.81422 0.74732 0.60810 0.77974 0.86015 0.93816 0.07337 0.13018 0.12477 1.17445 0.81419 0.75225 0.60891 0.79319 0.83649 0.94245 0.07485 0.11795 0.14280 1.17422 0.81435 0.72604 0.68966 0.91913 0.93422 0.86722 0.19985 0.22059 0.13560 1.17423 0.81441 0.72776 0.67601 0.90195 0.91802 0.89966 0.17766 0.20006 0.17523 0.51097 0.23642 0.51168 0.25544 0.50828 0.25618 0.51056 0.27907 0.51026 0.27679 0.50804 0.25419 0.51314 0.25943 0.51291 0.26295 0.51402 0.27074 0.51546 0.25288 0.51035 0.25563 0.50095 0.24865 0.50734 0.28219 0.50835 0.26071 0.50751 0.24927 0.50678 0.27439 0.50861 0.24542 0.50811 0.25965 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 29 30 31 32 33 F O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.187489 -0.253732 -0.223138 -0.234448 -0.300799 -0.106959 0.218875 -0.720392 -0.721679 0.061091 0.175800 -0.250439 -0.257536 -0.680884 -0.664974 0.252615 0.232881 0.235541 0.210372 0.212953 0.237774 0.227439 0.224148 0.215244 0.231659 0.234015 0.250395 0.210470 0.230936 0.243217 0.218830 0.245970 0.232247 0.00000 -6.20815468e-01 5.18394238e-01 8.70813528e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5780 1.3176 2.2134 3.0208 -65.7876 -85.3884 -101.0581 -1.6892 1.3761 -4.6756 18.2905 -1.3104 -16.9801 -1.6892 1.3761 -4.6756 -1.3292 -5.2804 43.4055 -2.1804 42.3621 2.5292 -6.0287 -3.7082 4.4116 -1.9734 -2665.1499 -1168.9941 -717.1295 5.3967 46.4383 -0.7511 -14.9985 44.6302 -1.9663 -632.5819 -591.2821 -303.8998 -12.8943 9.4976 -7.3174 0 -771.1659764 3.987E-9 6.274E-6 13.5985078,-0.9742346,-12.6242732,-1.2559019,1.0231055,-3.4761585 C01 [X(C10H18F1N1O3)] -0.6208155 0.5183942 0.8708135 @ -0.000004357 0.000006786 -0.000004845 -0.000009788 -0.000005739 -0.000007501 0.000006108 0.000005756 0.000012690 0.000012162 -0.000012193 -0.000009821 -0.000001302 0.000007904 -0.000003600 0.000003951 0.000010976 -0.000022475 0.000002923 -0.000001813 0.000009579 -0.000008652 -0.000006497 -0.000006821 -0.000001309 -0.000005928 -0.000002664 0.000015129 0.000004041 0.000011054 -0.000012969 0.000007182 0.000008809 0.000003623 0.000005139 0.000001303 0.000001934 -0.000000971 0.000009542 0.000004087 0.000000089 0.000003566 -0.000001621 -0.000004680 -0.000002457 -0.000005171 -0.000005018 0.000002573 0.000000364 0.000003775 -0.000007747 -0.000001813 0.000006510 -0.000005654 -0.000002767 0.000003742 -0.000010526 -0.000003128 -0.000003981 -0.000010497 -0.000003666 0.000000095 -0.000003076 -0.000004277 -0.000005856 -0.000003472 0.000000889 0.000005290 0.000006264 0.000005010 0.000003410 0.000001855 0.000001308 -0.000000148 0.000003876 0.000002484 -0.000002249 0.000008890 0.000002516 0.000005472 0.000000878 0.000000261 -0.000000621 0.000003010 0.000000708 0.000002093 -0.000002167 -0.000001846 -0.000003640 0.000002653 -0.000000169 -0.000007351 0.000007755 0.000000347 -0.000008984 0.000003446 -0.000000969 -0.000002592 0.000005582 201.11030319999992 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000255859 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18FNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 201.11030319999992 0 1 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11817.inp" -scrdir="/scratch/" chk=000255859-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255859 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 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000146 0.000041 0.115004 0.029988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.163941e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1112.5138155896 186 432 186 59 59 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 33 33 33 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 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.599856 0.000000 2.573768 4.444715 0.000000 3.635499 3.182477 2.331863 0.000000 2.741893 2.443399 3.852544 3.801785 0.000000 2.433226 2.774661 3.486602 3.106620 3.761189 0.000000 1.449726 2.420860 2.439725 2.463707 2.471713 1.559505 0.000000 2.901076 3.175454 4.753536 4.547528 4.068312 1.545877 2.552491 0.000000 2.964693 4.255350 3.448272 3.570220 4.996849 1.546780 2.555396 2.547641 0.000000 2.419859 1.407875 3.487060 2.976033 1.294526 2.610475 1.546981 3.099735 3.959447 0.000000 2.453433 3.185711 1.376510 1.253865 3.209491 2.555422 1.551809 3.925526 2.969638 2.488451 0.000000 4.856240 1.483907 5.624228 4.221187 2.923787 4.246811 3.803873 4.452541 5.734319 2.466397 4.410998 0.000000 4.068824 5.539180 1.500767 2.774876 5.028055 4.759316 3.831771 6.141224 4.529577 4.728026 2.444644 6.586788 0.000000 6.011836 2.414987 6.622327 4.841768 4.406260 4.838887 4.801452 5.024388 6.249280 3.731759 5.298380 1.525851 7.477539 0.000000 4.867198 6.321537 2.492540 3.345998 6.232612 5.047133 4.559314 6.495774 4.396374 5.698552 3.219941 7.487772 1.530535 8.173903 0.000000 3.359594 2.418930 3.945979 2.842064 4.064692 1.105052 2.144818 2.175544 2.179113 2.783708 2.763891 3.805115 5.023918 4.105791 5.241843 0.000000 3.283999 2.620755 5.220807 4.772611 3.643131 2.206168 2.813274 1.103718 3.518374 2.760023 4.259334 3.666196 6.614830 4.261271 7.142988 2.516417 0.000000 2.577251 3.919393 4.788546 5.094276 4.189239 2.195109 2.818086 1.103998 2.816133 3.482229 4.240975 5.166056 6.242069 5.925788 6.645965 3.098264 1.792030 0.000000 3.909663 3.925279 5.574399 5.215538 5.132028 2.182203 3.511849 1.104999 2.770251 4.100150 4.730506 5.131955 6.884811 5.425154 7.038785 2.526238 1.785511 1.789575 0.000000 3.939328 4.844216 4.528703 4.422665 5.886366 2.181791 3.512965 2.746062 1.104699 4.779701 3.993103 6.279784 5.522466 6.585988 5.202117 2.547733 3.761659 3.105240 2.507402 0.000000 2.629200 4.856828 3.393609 4.176567 5.105133 2.197643 2.798770 2.842662 1.104239 4.274410 3.302126 6.332584 4.549352 7.026204 4.479254 3.101140 3.861597 2.664252 3.180958 1.789757 0.000000 3.423632 4.554646 3.023340 3.040003 5.300005 2.214001 2.849531 3.521637 1.105290 4.273636 2.645037 5.998524 3.806867 6.468106 3.449816 2.510842 4.384991 3.855117 3.768320 1.783334 1.790387 0.000000 5.095574 2.119320 5.477641 4.076511 2.852010 4.815454 4.074569 5.246304 6.217337 2.701561 4.364812 1.108610 6.266597 2.191510 7.291328 4.405352 4.557881 5.882742 6.012649 6.884016 6.775892 6.330441 0.000000 5.019414 2.124379 6.193950 5.099409 2.922618 4.681724 4.220851 4.552285 6.219476 2.779227 5.079533 1.109192 7.277224 2.190907 8.253181 4.424592 3.604632 5.126840 5.258549 6.747259 6.695103 6.634297 1.805164 0.000000 4.380049 6.272518 2.052354 3.761454 5.357599 5.522175 4.459953 6.788775 5.274546 5.292482 3.256892 7.267887 1.101017 8.285885 2.198554 5.918563 7.253843 6.737142 7.594124 6.297017 5.094438 4.650908 6.886765 7.861401 0.000000 4.569225 5.320382 2.126453 2.460352 4.933863 5.062686 4.065783 6.480819 5.078900 4.660710 2.566830 6.185297 1.104143 7.013010 2.191374 5.124577 6.811166 6.720307 7.241553 6.050365 5.279278 4.337809 5.727190 6.957600 1.811468 0.000000 3.754458 2.650658 4.796028 4.471901 1.037331 4.555880 3.401595 4.724792 5.896175 1.984340 4.082932 2.560621 5.866232 4.084599 7.108462 4.706605 4.095145 4.920129 5.736238 6.725110 6.072851 6.206377 2.365496 2.344682 6.189216 5.634335 0.000000 6.952853 3.388835 7.545176 5.758955 5.065558 5.923670 5.796649 6.041695 7.348574 4.598889 6.254336 2.169307 8.342094 1.105182 9.104529 5.210365 5.203166 6.904136 6.438923 7.687851 8.107094 7.556308 2.539971 2.540106 9.112756 7.795707 4.546573 0.000000 6.098398 2.669784 6.990486 5.302816 4.832175 4.664302 4.939284 4.589925 6.059579 4.029945 5.650159 2.177010 7.961257 1.103229 8.546576 3.931867 3.793172 5.539248 4.811729 6.234817 6.852427 6.415966 3.107967 2.534839 8.795755 7.617432 4.604788 1.791615 0.000000 6.155101 2.660161 6.364472 4.332148 4.785014 4.792175 4.810231 5.268898 6.052395 3.971642 5.017456 2.172527 7.052417 1.102700 7.625214 3.905381 4.697032 6.235005 5.615615 6.376845 6.925530 6.098997 2.531602 3.104378 7.939131 6.518139 4.610831 1.792947 1.789929 0.000000 5.909676 7.255167 3.445450 4.165548 7.121292 6.129132 5.606777 7.592923 5.470677 6.657318 4.198502 8.337266 2.167229 8.988341 1.105853 6.260161 8.221172 7.750672 8.123952 6.226131 5.553382 4.487249 8.046444 9.141295 2.534952 2.558864 7.950386 9.871348 9.426328 8.373706 0.000000 4.971407 5.898968 2.809731 2.883533 6.237359 4.615570 4.381046 6.124333 3.973001 5.508283 3.056457 7.073736 2.182857 7.580523 1.102952 4.618082 6.766363 6.438940 6.557443 4.659270 4.312790 2.918265 6.955014 7.916205 3.111863 2.512289 7.075117 8.530405 7.905471 6.946830 1.788539 0.000000 4.742518 6.720619 2.717351 4.012927 6.543024 5.041655 4.691250 6.374898 4.134055 6.006311 3.608505 7.996149 2.182290 8.726732 1.103521 5.416045 7.143443 6.382991 6.865407 4.887457 3.998751 3.278374 7.906078 8.678493 2.553145 3.106920 7.493533 9.708476 8.993648 8.252273 1.789704 1.797663 0.000000 C10H18FNO3 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 0 0 0 0 0 201.11030319999992 AuxInfo=1/0/N:14,15,8,9,12,13,6,10,11,7,1,5,4,2,3/E:(3,4)/CRV:8.3,9.3,12.2,13.1/rA:33FOOO1N2CCCCC3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s6;s2s5s7;s3s4s7;s2;s3;s12;s13;s6;s8;s8;s8;s9;s9;s9;s12;s12;s13;s13;s5;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7987328 0.3813234 0.3368739 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= 8001 NPrTT= 40272 LenC2= 7407 LenP2D= 24174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 2.24D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -770.766410750765 -770.890863136159 -0.124452385395 -770.983849673497 -0.092986537338 -770.243204580736 0.740645092761 -771.103472146719 -0.860267565983 -771.147222954458 -0.043750807739 -771.164848251356 -0.017625296898 -771.166061061542 -0.001212810186 -771.166160733535 -0.000099671994 -771.166173143847 -0.000012410311 -771.165961487392 0.000211656455 -771.165961897733 -0.000000410341 -771.165961811596 0.000000086137 -771.165961975700 -0.000000164104 -771.165961996657 -0.000000020957 -771.165961996857 -0.000000000200 -771.165961996911 -0.000000000055 -771.165961996927 -0.000000000016 -771.165961997 18 7.675147560987e+02 -4.031166899301e+03 1.379972365616e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.49D-15 1.00D-09 XBig12= 1.57D+02 3.93D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.49D-15 1.00D-09 XBig12= 4.23D+01 1.78D+00. 99 vectors produced by pass 2 Test12= 7.49D-15 1.00D-09 XBig12= 1.39D-01 2.57D-02. 99 vectors produced by pass 3 Test12= 7.49D-15 1.00D-09 XBig12= 3.64D-05 4.21D-04. 53 vectors produced by pass 4 Test12= 7.49D-15 1.00D-09 XBig12= 2.66D-09 5.02D-06. 3 vectors produced by pass 5 Test12= 7.49D-15 1.00D-09 XBig12= 1.79D-13 7.23D-08. 2 vectors produced by pass 6 Test12= 7.49D-15 1.00D-09 XBig12= 1.72D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.014 1.041 116.308 2.950 -3.068 116.323 206.008 7.729 180.942 21.848 4.005 230.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1745.200S 2018-02-12T22:56:18.000+01:00 -24.24227 -18.80921 -18.80680 -18.76403 -13.99158 -10.03368 -10.00583 -10.00362 -9.97010 -9.95848 -9.91309 -9.90286 -9.89615 -9.88137 -9.87890 -1.07026 -1.01214 -0.98582 -0.93500 -0.82758 -0.74601 -0.70930 -0.70538 -0.66177 -0.61776 -0.59977 -0.57958 -0.53809 -0.52338 -0.49916 -0.48103 -0.46830 -0.44227 -0.44125 -0.42717 -0.41015 -0.40518 -0.39814 -0.38423 -0.37195 -0.35846 -0.35802 -0.35336 -0.34824 -0.33870 -0.33362 -0.33113 -0.32122 -0.31596 -0.31395 -0.29935 -0.29883 -0.29158 -0.28858 -0.27444 -0.25844 -0.24163 -0.22559 -0.22156 -0.05629 -0.03307 0.02973 0.04442 0.06098 0.07341 0.07679 0.08549 0.09712 0.11593 0.11915 0.12262 0.13068 0.14034 0.14271 0.14589 0.15365 0.15526 0.16272 0.16712 0.17343 0.17543 0.17650 0.18019 0.18439 0.18832 0.19536 0.20986 0.21634 0.21995 0.23310 0.24186 0.24710 0.25441 0.25956 0.26787 0.27143 0.27736 0.29023 0.29833 0.30175 0.31102 0.31707 0.32509 0.33916 0.34646 0.35378 0.36784 0.38434 0.39568 0.40595 0.41754 0.42418 0.43262 0.43707 0.45545 0.47484 0.47781 0.49913 0.51712 0.52222 0.54453 0.56917 0.57617 0.58473 0.65010 0.66153 0.68803 0.72125 0.76121 0.79016 0.81315 0.83059 0.83748 0.84598 0.86532 0.89201 0.90275 0.90886 0.92190 0.93994 0.95686 0.96316 0.98847 1.01590 1.02456 1.04730 1.05583 1.06177 1.06843 1.07387 1.07914 1.09197 1.10268 1.11138 1.11884 1.13874 1.15486 1.17370 1.19558 1.20289 1.25208 1.26103 1.28156 1.32249 1.35502 1.43192 1.46694 1.71499 1.74344 1.77730 2.04078 22.36999 22.48064 22.48887 22.54252 22.57037 22.60774 22.61092 22.62654 22.66099 22.66905 31.52201 41.50700 41.54244 41.56227 53.05156 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 29 30 31 32 33 F O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.187501 -0.253735 -0.223200 -0.234467 -0.300818 -0.107120 0.219052 -0.720355 -0.721664 0.061097 0.175855 -0.250536 -0.257443 -0.680833 -0.665064 0.252642 0.232881 0.235533 0.210371 0.212946 0.237783 0.227430 0.224175 0.215259 0.231643 0.233989 0.250401 0.210458 0.230922 0.243214 0.218838 0.245985 0.232262 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F O O O N C C C C C C C C C C -0.187501 -0.253735 -0.223200 -0.234467 -0.050416 0.145522 0.219052 -0.041571 -0.043505 0.061097 0.175855 0.188898 0.208189 0.003762 0.032020 0.00000 -6.66235169e-01 -5.58307286e-01 -8.10500410e-01 1.48013994e+02 1.04104747e+00 1.16307511e+02 2.95028953e+00 -3.06789298e+00 1.16322504e+02 -16.7458 -9.4049 -8.4527 -0.0009 -0.0002 0.0006 7.5117 23.8572 52.2682 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.2610 23.7208 52.2236 67.8830 85.5102 89.5100 94.6445 108.1452 156.8399 168.2308 189.6576 201.7865 219.1685 240.1330 249.4969 257.6592 285.5129 307.2819 311.7781 322.8805 350.0738 389.6976 421.4799 428.0405 495.8631 571.7609 603.9525 692.4083 712.4449 740.4690 793.4133 799.5514 815.0045 828.0906 831.4547 882.2177 924.5216 947.0278 969.5925 980.4082 989.4086 1020.5449 1028.2499 1042.4848 1094.4285 1108.7588 1133.1313 1134.3750 1140.5611 1155.3135 1183.6218 1197.0396 1208.0455 1260.7997 1274.9628 1303.0300 1323.1233 1352.0725 1358.9265 1380.3108 1388.5836 1398.7172 1399.6026 1455.2995 1461.7533 1464.6123 1469.0377 1470.5020 1476.2637 1483.6914 1484.5184 1486.7882 1490.7520 1612.3838 1635.6948 2963.0742 2984.8140 2990.8985 2993.0006 2998.9195 3024.2137 3031.3758 3037.2026 3076.8655 3084.8050 3088.3207 3090.8100 3095.5483 3095.6772 3097.9791 3110.7304 3122.7721 3382.6339 4.5781 3.7409 3.1375 2.9975 3.4848 3.2307 2.1917 3.4048 3.8378 2.9712 2.5370 1.1029 1.2201 1.4011 1.3610 3.3866 3.5904 5.0613 2.8297 4.1904 3.6026 3.2359 3.4137 3.7894 5.6801 3.7874 3.9374 4.5901 4.1569 3.2772 1.8047 1.9120 1.4838 1.4540 2.1187 2.6224 1.1998 1.7572 2.3412 2.9455 2.1317 3.1022 3.2118 2.4724 2.1781 2.2682 1.5297 2.2491 2.4634 1.6918 2.3606 4.6970 3.3027 1.1413 1.1229 1.4108 1.4256 1.2868 1.3597 1.2055 1.2327 1.2434 1.2118 1.1016 1.0394 1.0426 1.0438 1.0513 1.0563 1.0477 1.0521 1.0734 1.0509 9.7790 7.1008 1.0557 1.0354 1.0357 1.0359 1.0363 1.1075 1.0601 1.0843 1.0994 1.0993 1.0975 1.1001 1.0990 1.1022 1.0995 1.1016 1.1066 1.0771 0.0002 0.0012 0.0050 0.0081 0.0150 0.0153 0.0116 0.0235 0.0556 0.0495 0.0538 0.0265 0.0345 0.0476 0.0499 0.1325 0.1724 0.2816 0.1621 0.2574 0.2601 0.2895 0.3573 0.4091 0.8229 0.7295 0.8462 1.2966 1.2431 1.0587 0.6693 0.7202 0.5807 0.5874 0.8630 1.2025 0.6042 0.9285 1.2968 1.6681 1.2295 1.9037 2.0008 1.5831 1.5371 1.6429 1.1572 1.7052 1.8881 1.3304 1.9485 3.9654 2.8398 1.0689 1.0755 1.4113 1.4705 1.3860 1.4794 1.3532 1.4004 1.4333 1.3986 1.3746 1.3085 1.3178 1.3272 1.3393 1.3564 1.3589 1.3661 1.3980 1.3761 14.9790 11.1934 5.4610 5.4348 5.4584 5.4674 5.4913 5.9678 5.7398 5.8931 6.1321 6.1636 6.1674 6.1920 6.2045 6.2234 6.2174 6.2805 6.3578 7.2613 1.5571 1.2263 1.5677 0.3304 0.5136 0.7168 2.0096 1.2448 1.9858 1.2796 1.3017 0.0298 1.2921 2.7051 0.2550 0.7575 2.9240 9.3376 12.4524 3.2186 3.0467 4.0749 3.1871 1.8793 4.7313 4.0594 24.8020 19.0586 26.4717 9.3442 51.2118 29.1736 9.5889 2.8105 3.8137 1.3718 3.1087 33.4605 48.1430 42.2207 71.1847 145.2674 64.4143 91.4548 20.9059 23.2554 11.3997 50.8048 32.0466 20.5635 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