Gaussian 09 GINC-KIMIK2026 CBGUSER 000102604 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30238.inp" -scrdir="/scratch/" chk=000102604.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 000102604 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 16 12 12 12 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 10 3 4 6 15 5 16 17 7 18 19 8 20 21 22 23 24 9 25 26 10 27 28 11 29 12 13 14 30 31 32 33 34 35 36 37 38 1.2299 1.5435 1.5419 1.5327 1.0987 1.5347 1.0985 1.0957 1.5313 1.0984 1.0976 1.5293 1.096 1.0939 1.0955 1.095 1.0947 1.5034 1.0973 1.0927 1.5198 1.096 1.0957 1.3464 1.0891 1.5067 1.5026 1.5054 1.0935 1.0927 1.0929 1.0946 1.0947 1.095 1.0956 1.0954 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 6 2 2 2 5 5 16 2 2 2 7 7 18 3 3 3 8 8 20 2 2 2 22 22 23 4 4 4 9 9 25 5 5 5 10 10 27 7 7 11 1 1 8 9 9 13 10 10 10 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 15 6 15 15 5 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 29 8 12 12 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 114.6987 111.1715 106.5257 109.6802 107.2972 107.0697 115.1379 108.2403 109.8904 108.1911 109.6926 105.1939 113.5508 108.7793 109.4709 109.1251 109.6282 106.0064 112.1734 110.1031 110.1483 108.6646 109.0795 106.4963 110.4148 110.9475 111.9069 107.5925 107.5085 108.3033 111.0918 109.4385 112.2054 108.2591 110.2028 105.4145 113.8351 109.5818 109.5946 107.4043 107.8792 108.3898 127.611 114.7287 117.6516 122.9621 120.944 116.0775 125.069 120.4755 114.4522 109.7306 109.5776 109.5957 108.9652 108.7327 110.2218 110.4308 110.4144 111.58 108.7037 107.8031 107.8021 109.6984 109.7949 115.0704 108.0229 106.7423 107.251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 4 4 4 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 25 25 26 26 5 5 27 27 28 28 7 7 29 29 1 1 1 8 8 8 9 9 9 14 14 14 9 9 9 13 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 5 16 17 5 16 17 5 16 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 11 29 11 29 1 12 1 12 1 12 13 14 13 14 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 -62.2804 176.539 62.1646 62.864 -58.3166 -172.691 179.1759 57.9953 -56.3791 -53.0578 -174.7734 69.8142 -178.9799 59.3046 -56.1079 65.0507 -56.6648 -172.0773 171.0518 51.8555 -69.2347 -61.039 179.7648 58.6746 55.0744 -64.1218 174.7879 177.7902 -61.067 56.0864 -61.0025 60.1403 177.2938 53.2415 174.3844 -68.4622 179.204 -61.3087 55.3391 -59.2732 60.214 176.8618 56.4186 175.9059 -67.4463 -176.7024 -56.4221 62.398 61.3306 -178.3891 -59.569 -54.3894 65.8909 -175.289 -89.674 89.2152 150.1368 -30.9739 35.3243 -145.7865 1.8494 -179.6139 -119.6484 58.8883 123.7031 -57.7602 -179.9966 -0.6897 1.1424 -179.5508 -3.2898 116.3142 -122.6198 178.1417 -62.2544 58.8117 119.7748 -119.9752 -0.1063 -59.569 60.6811 -179.4501 123.5018 -117.9352 3.1517 -57.1214 61.4416 -177.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 8052 LenP2D= 26007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.51D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00053 0.00084 0.00102 0.00161 0.00212 0.00245 0.00324 0.00382 0.00464 0.00673 0.01299 0.01567 0.02511 0.02833 0.03300 0.03369 0.03543 0.03693 0.03714 0.04081 0.04729 0.04783 0.04792 0.04899 0.04980 0.05099 0.05429 0.05508 0.05550 0.05928 0.06822 0.07029 0.07093 0.07215 0.07253 0.08211 0.08547 0.08814 0.09304 0.09765 0.11805 0.12422 0.12528 0.12853 0.13047 0.14676 0.15501 0.15815 0.15962 0.15980 0.15982 0.16020 0.16022 0.16052 0.16065 0.16088 0.16144 0.16464 0.17476 0.17912 0.20801 0.21442 0.21817 0.22144 0.22716 0.23356 0.24259 0.24810 0.25257 0.27059 0.28314 0.28960 0.29325 0.29454 0.29787 0.30015 0.30806 0.31706 0.31780 0.32415 0.33430 0.33722 0.33836 0.33864 0.33937 0.33994 0.34058 0.34083 0.34130 0.34162 0.34176 0.34197 0.34218 0.34251 0.34271 0.34300 0.34357 0.34412 0.34436 0.34539 0.34634 0.34687 0.35197 0.35457 0.37717 0.59743 0.87824 RFO step: Lambda=-7.05881405D-09. 1 2 3 0.00160296 0.00000118 0.00000000 0.00000076 0.00000002 0.00000002 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 R33 R34 R35 R36 R37 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.38098 2.94265 2.93493 2.92622 2.10274 2.92189 2.09906 2.09701 2.93714 2.09682 2.09383 2.91047 2.09059 2.08917 2.09016 2.09119 2.08986 2.86419 2.10040 2.08851 2.89485 2.10306 2.09800 2.57946 2.08327 2.88517 2.87554 2.87057 2.08127 2.08823 2.09385 2.09503 2.09502 2.08632 2.09398 2.09481 2.08253 1.98179 1.95200 1.85478 1.92657 1.86693 1.87515 2.01455 1.88600 1.90525 1.90364 1.89869 1.84861 1.99632 1.88945 1.92284 1.89538 1.90448 1.84942 1.95373 1.92856 1.93312 1.90070 1.89620 1.84810 1.93444 1.94334 1.94515 1.88196 1.87329 1.88272 1.96087 1.88773 1.91651 1.90356 1.93541 1.85613 1.99688 1.92278 1.94069 1.86787 1.89577 1.83116 2.23909 1.99786 2.04597 2.13147 2.11893 2.03276 2.10791 2.17682 1.99845 1.92595 1.94782 1.90597 1.92263 1.89054 1.86913 1.93849 1.93801 1.95137 1.85931 1.88631 1.88684 1.92855 1.93166 1.97485 1.85985 1.87951 1.88485 -1.02914 3.11812 1.11531 1.16532 -0.97060 -2.97342 -3.07660 1.07066 -0.93215 -1.02272 -3.13828 1.12993 3.05255 0.93699 -1.07799 1.01766 -1.09790 -3.11288 3.00477 0.90988 -1.19325 -1.05395 3.13434 1.03122 0.97583 -1.11907 3.06099 -3.10077 -0.97908 1.06327 -0.97429 1.14740 -3.09343 1.03448 -3.12701 -1.08466 -2.94939 -0.84743 1.17118 -0.83711 1.26486 -2.99973 1.17129 -3.00993 -0.99133 -3.05479 -0.94978 1.07277 1.09075 -3.08742 -1.06487 -0.91452 1.19049 -3.07013 -1.95738 1.15842 2.23301 -0.93437 0.19469 -2.97269 0.19443 -2.94163 -1.94076 1.20636 2.37399 -0.76207 3.12787 -0.01137 0.01267 -3.12656 0.31492 2.45875 -1.76130 -2.83216 -0.68834 1.37480 2.11806 -2.09952 0.00944 -1.02566 1.03994 -3.13428 2.13844 -2.08878 0.02941 -1.00092 1.05504 -3.10996 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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-0.00019 -0.00014 -0.00114 -0.00116 -0.00106 -0.00104 -0.00106 -0.00096 2.38098 2.94266 2.93488 2.92623 2.10275 2.92190 2.09905 2.09702 2.93718 2.09683 2.09382 2.91047 2.09061 2.08915 2.09017 2.09119 2.08987 2.86416 2.10041 2.08850 2.89496 2.10304 2.09803 2.57943 2.08329 2.88515 2.87556 2.87057 2.08122 2.08826 2.09388 2.09505 2.09502 2.08633 2.09400 2.09479 2.08252 1.98178 1.95194 1.85478 1.92658 1.86695 1.87519 2.01455 1.88599 1.90521 1.90367 1.89868 1.84864 1.99625 1.88946 1.92287 1.89544 1.90437 1.84951 1.95369 1.92837 1.93332 1.90070 1.89618 1.84815 1.93448 1.94331 1.94509 1.88199 1.87330 1.88274 1.96088 1.88775 1.91633 1.90358 1.93544 1.85621 1.99687 1.92276 1.94072 1.86801 1.89565 1.83114 2.23917 1.99780 2.04595 2.13149 2.11900 2.03268 2.10788 2.17693 1.99838 1.92595 1.94777 1.90590 1.92279 1.89068 1.86894 1.93846 1.93804 1.95138 1.85928 1.88631 1.88685 1.92848 1.93161 1.97485 1.85990 1.87949 1.88496 -1.02913 3.11809 1.11527 1.16529 -0.97067 -2.97349 -3.07661 1.07062 -0.93220 -1.02235 -3.13795 1.13013 3.05299 0.93739 -1.07772 1.01803 -1.09757 -3.11268 3.00564 0.91069 -1.19239 -1.05313 3.13512 1.03203 0.97670 -1.11824 3.06186 -3.10118 -0.97965 1.06278 -0.97468 1.14685 -3.09391 1.03414 -3.12752 -1.08508 -2.94955 -0.84753 1.17109 -0.83726 1.26476 -2.99980 1.17122 -3.00994 -0.99132 -3.05236 -0.94719 1.07534 1.09345 -3.08457 -1.06204 -0.91186 1.19331 -3.06735 -1.95937 1.15667 2.23097 -0.93618 0.19251 -2.97464 0.19505 -2.94102 -1.94022 1.20690 2.37456 -0.76151 3.12809 -0.01103 0.01266 -3.12647 0.31457 2.45857 -1.76179 -2.83250 -0.68850 1.37432 2.11801 -2.09961 0.00940 -1.02582 1.03975 -3.13442 2.13731 -2.08994 0.02834 -1.00196 1.05398 -3.11092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.006379 0.001603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.955872e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 10 3 4 6 15 5 16 17 7 18 19 8 20 21 22 23 24 9 25 26 10 27 28 11 29 12 13 14 30 31 32 33 34 35 36 37 38 1.26 1.5572 1.5531 1.5485 1.1127 1.5462 1.1108 1.1097 1.5543 1.1096 1.108 1.5402 1.1063 1.1055 1.1061 1.1066 1.1059 1.5157 1.1115 1.1052 1.5319 1.1129 1.1102 1.365 1.1024 1.5268 1.5217 1.519 1.1014 1.105 1.108 1.1086 1.1086 1.104 1.1081 1.1085 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 3 3 3 4 4 6 2 2 2 5 5 16 2 2 2 7 7 18 3 3 3 8 8 20 2 2 2 22 22 23 4 4 4 9 9 25 5 5 5 10 10 27 7 7 11 1 1 8 9 9 13 10 10 10 30 30 31 11 11 11 33 33 34 11 11 11 36 36 37 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 6 15 6 15 15 5 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 29 8 12 12 13 14 14 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.548 111.8414 106.2713 110.3843 106.967 107.4379 115.4251 108.0598 109.163 109.0705 108.787 105.9176 114.3807 108.2573 110.1707 108.5975 109.1185 105.9639 111.9403 110.4982 110.7595 108.9022 108.6444 105.8885 110.8354 111.345 111.4486 107.8282 107.3317 107.8721 112.3493 108.1588 109.8077 109.0657 110.8908 106.3482 114.4126 110.1674 111.1932 107.021 108.6193 104.9178 128.2903 114.4687 117.2257 122.1244 121.406 116.4688 120.7743 124.7226 114.503 110.3489 111.602 109.2042 110.1585 108.3199 107.0935 111.0673 111.0396 111.8052 106.5307 108.0774 108.1078 110.498 110.6761 113.1506 106.5618 107.6879 107.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 4 4 4 6 6 6 15 15 15 3 3 3 6 6 6 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 25 25 26 26 5 5 27 27 28 28 7 7 29 29 1 1 1 8 8 8 9 9 9 14 14 14 9 9 9 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 5 16 17 5 16 17 5 16 17 7 18 19 7 18 19 7 18 19 22 23 24 22 23 24 22 23 24 8 20 21 8 20 21 8 20 21 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 11 29 11 29 1 12 1 12 1 12 13 14 13 14 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 -58.9655 178.6551 63.9023 66.768 -55.6114 -170.3642 -176.2761 61.3445 -53.4082 -58.5974 -179.81 64.7403 174.898 53.6855 -61.7643 58.3075 -62.905 -178.3548 172.1609 52.1321 -68.3681 -60.3866 179.5846 59.0844 55.9107 -64.118 175.3817 -177.6613 -56.0974 60.9209 -55.8228 65.741 -177.2407 59.2716 -179.1646 -62.1463 -168.9876 -48.5539 67.1034 -47.9628 72.4709 -171.8718 67.1098 -172.4565 -56.7992 -175.0268 -54.4187 61.4654 62.4955 -176.8963 -61.0123 -52.3979 68.2103 -175.9057 -112.1498 66.3727 127.9419 -53.5356 11.1547 -170.3228 11.14 -168.543 -111.1976 69.1194 136.0198 -43.6632 179.2135 -0.6512 0.7258 -179.1389 18.0437 140.8758 -100.9153 -162.2708 -39.4387 78.7702 121.356 -120.2936 0.541 -58.7662 59.5842 -179.5813 122.5237 -119.6784 1.6848 -57.3485 60.4493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.312965 0.000000 4.351271 1.543490 0.000000 5.491143 1.541907 2.597830 0.000000 2.831185 2.598104 1.534691 3.185276 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13250 0.85919 0.97633 0.85286 1.16056 1.16471 1.06200 0.38202 0.37991 0.22240 1.17432 0.81410 0.72331 0.55877 0.86370 0.88036 0.87633 0.02401 0.06588 0.02631 1.17427 0.81417 0.72224 0.63932 0.88744 0.89184 0.89202 0.10754 0.12423 0.17974 1.17429 0.81416 0.72647 0.62105 0.88868 0.89512 0.88274 0.15030 0.12981 0.13795 1.17422 0.81420 0.72252 0.61650 0.88713 0.89856 0.89949 0.13545 0.13031 0.12805 1.17422 0.81427 0.72544 0.69464 0.91736 0.91150 0.89331 0.22925 0.22749 0.17448 1.17422 0.81416 0.72591 0.62972 0.90106 0.90393 0.89047 0.12143 0.17352 0.15162 1.17423 0.81413 0.72712 0.62321 0.90290 0.89272 0.90498 0.14960 0.13528 0.16716 1.17440 0.81402 0.74755 0.49416 0.90299 0.90389 0.79816 0.20181 0.08479 0.23376 1.17465 0.81388 0.79540 0.32770 0.80798 0.81337 0.83379 0.08175 0.10406 0.04471 1.17443 0.81409 0.75643 0.34685 0.87406 0.90618 0.78424 -0.19659 -0.02973 0.17477 1.17417 0.81424 0.72995 0.69631 0.90102 0.92275 0.93491 0.17495 0.20445 0.21860 1.17418 0.81430 0.72711 0.71183 0.89994 0.92056 0.92340 0.17897 0.22553 0.21804 1.17417 0.81424 0.72468 0.72641 0.90036 0.92277 0.92388 0.16631 0.23636 0.22560 0.52303 0.27607 0.51920 0.29059 0.52166 0.27297 0.51842 0.27340 0.51863 0.26093 0.51821 0.24509 0.51969 0.24896 0.51571 0.26847 0.51620 0.27088 0.51605 0.25965 0.51893 0.27328 0.52165 0.25571 0.51286 0.25682 0.51304 0.25767 0.52325 0.25230 0.50886 0.23536 0.50930 0.25593 0.50984 0.25752 0.51272 0.26919 0.51290 0.26728 0.51472 0.25519 0.51225 0.26361 0.51319 0.26900 0.51994 0.23767 -0.8118 0.7521 2.5332 2.7644 -82.2940 -87.5938 -92.8234 -1.7682 -8.7039 -3.1632 5.2764 -0.0234 -5.2530 -1.7682 -8.7039 -3.1632 -40.5189 -8.4009 0.4822 4.6167 -0.5637 19.5598 4.0020 1.0938 7.7848 15.2926 -3689.6409 -1868.7646 -406.2630 48.0887 -31.9543 22.2569 6.4306 15.8963 13.6538 -935.3695 -766.1241 -386.5962 -16.0047 -8.8793 -2.0015 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 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376723 0.000000 4.388705 1.557185 0.000000 5.452178 1.553098 2.601802 0.000000 2.868035 2.623538 1.546195 3.162475 0.000000 5.711408 1.548487 2.572318 2.546623 3.202552 0.000000 5.838184 2.611667 3.141723 1.554270 3.763672 3.959738 0.000000 2.446816 3.977310 2.557804 4.595938 1.540156 4.573182 4.904017 0.000000 6.642230 3.942278 4.600347 2.550402 4.997640 5.080866 1.515663 6.134811 0.000000 1.259960 5.203714 3.944242 5.568845 2.582447 5.638188 5.879645 1.531891 6.896155 0.000000 6.620232 5.030246 5.446902 3.618393 5.535069 6.145546 2.593137 6.506049 1.364990 7.014502 0.000000 2.433795 6.538952 5.156256 7.022828 3.963388 6.952685 7.246444 2.600500 8.287852 1.526768 8.352881 0.000000 7.880875 6.351295 6.912078 4.860671 6.979238 7.341922 3.967125 7.977791 2.510810 8.390245 1.521670 9.725252 0.000000 5.720302 5.399715 5.395324 4.183929 5.172304 6.568445 3.169995 5.848788 2.555935 6.132314 1.519040 7.352179 2.557399 0.000000 6.356641 1.112724 2.152659 2.158448 3.533118 2.160708 2.810901 4.710252 4.141682 6.062157 5.365606 7.308265 6.640081 5.882502 0.000000 4.877956 2.175103 1.110772 3.536843 2.178724 2.757754 4.138288 2.762459 5.626421 4.228831 6.528262 5.226618 7.989364 6.479961 2.464354 0.000000 4.724301 2.188762 1.109688 2.876502 2.174230 3.517540 2.824961 2.785042 4.302691 4.191671 5.088234 5.298991 6.588594 4.956710 2.427360 1.772378 0.000000 6.409719 2.173261 3.538538 1.109587 4.168413 2.712862 2.178748 5.645468 2.696170 6.597267 3.874822 8.066981 4.858213 4.758815 2.484756 4.336570 3.862489 0.000000 4.712657 2.196941 2.896911 1.108007 2.876781 2.807744 2.184380 4.337406 2.852536 5.043884 3.578230 6.554556 4.782224 3.923409 3.087778 3.888118 3.316037 1.770629 0.000000 2.923803 2.863049 2.193760 3.477714 1.106290 2.865405 4.429890 2.167925 5.579426 2.846433 6.150040 4.201141 7.512014 5.885481 3.869037 2.560464 3.098885 4.312992 3.033824 0.000000 2.654709 2.903049 2.196523 2.855005 1.105543 3.634935 3.274635 2.164023 4.285104 2.764831 4.635630 4.255690 6.045319 4.183157 3.865045 3.103750 2.535058 3.887569 2.324276 1.765153 0.000000 6.678731 2.199904 3.531972 2.804527 4.236741 1.106065 4.235149 5.652241 5.148528 6.691774 6.297002 8.036178 7.337666 6.949295 2.478436 3.740561 4.352936 2.508708 3.179826 3.900719 4.528675 0.000000 6.013176 2.206765 2.779664 3.520521 3.493182 1.106608 4.802323 4.617233 6.041460 5.756536 7.121393 6.915331 8.370084 7.462842 2.540477 2.503735 3.760031 3.745283 3.821739 3.091832 4.192622 1.788138 0.000000 5.058102 2.207541 2.909275 2.803290 2.968311 1.105906 4.290471 4.363364 5.279641 5.170071 6.170041 6.527563 7.332483 6.464496 3.097111 3.219446 3.934018 3.046742 2.610130 2.333676 3.290048 1.781910 1.788508 0.000000 6.640543 2.756690 3.326430 2.174380 4.314824 4.179449 1.111482 5.357539 2.152488 6.511124 3.325436 7.792310 4.576060 3.989233 2.499945 4.135936 2.841758 2.575893 3.086627 5.024330 4.051586 4.373709 4.877533 4.757400 0.000000 5.098877 2.922683 2.869759 2.191207 3.256185 4.345871 1.105193 4.150743 2.171019 5.067244 2.763418 6.364516 4.271941 2.768080 3.263465 3.905204 2.337862 3.092358 2.497364 4.111645 2.696017 4.854887 5.079808 4.563755 1.774366 0.000000 3.079156 4.255934 2.768128 4.776780 2.189172 5.152951 4.733220 1.112891 5.955030 2.140864 6.265248 2.899279 7.758589 5.516668 4.819396 3.038802 2.532916 5.871027 4.664833 3.094972 2.561677 6.189207 5.237112 5.107118 5.078395 3.836819 0.000000 3.224309 4.287384 2.838424 5.206940 2.200220 4.687568 5.634137 1.110216 6.969479 2.159927 7.463443 2.735539 8.951522 6.890850 4.900867 2.585490 3.177190 6.195873 5.064792 2.531086 3.098178 5.790754 4.464720 4.568176 5.942984 4.968924 1.762739 0.000000 7.572899 4.286136 5.225507 2.913343 5.773772 5.262182 2.212852 7.014884 1.102417 7.838649 2.110780 9.259635 2.668083 3.527793 4.325289 6.178102 5.013956 2.620263 3.358689 6.248364 5.145924 5.095951 6.243094 5.549721 2.512232 3.116944 6.892011 7.780397 0.000000 2.587859 7.366037 6.049854 7.686893 4.749973 7.774593 7.861326 3.516479 8.764364 2.171050 8.671284 1.101359 9.960457 7.552446 8.190270 6.225304 6.168857 8.721832 7.110879 4.946118 4.844437 8.832398 7.819607 7.255430 8.494660 6.950385 3.760441 3.799173 9.768345 0.000000 3.261172 6.705642 5.218535 7.247564 4.267870 7.292460 7.291960 2.757771 8.385307 2.189615 8.467641 1.105045 9.876756 7.440320 7.345006 5.224017 5.161898 8.328105 6.920241 4.718520 4.607584 8.384910 7.210541 7.020080 7.716640 6.346522 2.657342 2.793983 9.376972 1.809130 0.000000 3.027988 6.796797 5.440458 7.457284 4.305490 7.002256 7.856242 3.007000 8.979284 2.161398 9.155104 1.108020 10.545761 8.252758 7.555658 5.317317 5.738240 8.454662 7.007891 4.322529 4.796288 8.092122 6.815938 6.559809 8.360299 7.056362 3.520900 2.760895 9.895755 1.791048 1.780061 0.000000 8.470865 7.148699 7.584718 5.722979 7.672206 8.250363 4.630255 8.535858 3.250447 8.927866 2.181143 10.177016 1.108641 2.828667 7.367557 8.650594 7.126944 5.795624 5.704493 8.301877 6.737035 8.289909 9.242641 8.285118 5.112406 4.797087 8.191641 9.524738 3.455836 10.373053 10.241216 11.061245 0.000000 7.773816 6.805878 7.346841 5.280859 7.204996 7.652363 4.618720 8.201772 3.244188 8.434494 2.180790 9.773929 1.108636 2.834428 7.237830 8.446008 7.135305 5.275670 4.978108 7.633172 6.200110 7.657887 8.712246 7.486829 5.381163 4.858001 8.080432 9.215081 3.439184 9.910725 10.028375 10.591903 1.776957 0.000000 8.600625 6.418879 7.196657 4.923821 7.430096 7.322287 4.147265 8.553111 2.634339 9.083114 2.186877 10.469159 1.104035 3.515337 6.593758 8.232829 6.927936 4.680732 4.986914 7.899572 6.575275 7.156011 8.363277 7.398330 4.606709 4.700487 8.379917 9.465607 2.314935 10.773813 10.629344 11.231278 1.790973 1.791314 0.000000 5.505400 5.919739 5.912888 4.664873 5.431074 6.914170 3.944816 6.093120 3.285578 6.125509 2.171216 7.344159 2.808201 1.108085 6.546604 7.007221 5.626888 5.201032 4.153930 6.006450 4.355876 7.299262 7.841093 6.636874 4.886119 3.571422 5.895777 7.177719 4.167665 7.409525 7.564935 8.246347 3.160268 2.632360 3.824970 0.000000 6.426533 6.269301 6.161649 5.125138 5.997521 7.530916 3.923536 6.496563 3.272861 6.756729 2.173805 7.841623 2.834744 1.108526 6.646694 7.206304 5.570944 5.696930 4.971103 6.798430 5.055996 7.922353 8.383796 7.489266 4.551304 3.449815 6.007371 7.529300 4.166361 7.992104 7.812124 8.807669 2.655062 3.209815 3.841351 1.776783 0.000000 4.860044 4.719078 4.480961 3.728140 4.212867 5.944656 2.767671 4.788986 2.732145 5.141241 2.199596 6.349956 3.524561 1.102026 5.247701 5.540013 4.006157 4.515222 3.479982 5.016338 3.271415 6.468423 6.749028 5.855015 3.593702 2.043844 4.417516 5.825215 3.822895 6.626150 6.398779 7.241877 3.853014 3.842224 4.369287 1.784476 1.788308 0.000000 0.7062809 0.2891722 0.2214945 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 8778 NPrTT= 43144 LenC2= 7915 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.729019859389 -583.890727334332 -0.161707474943 -584.077399826123 -0.186672491791 -583.298019906324 0.779379919798 -584.085633742309 -0.787613835985 -584.172161618605 -0.086527876296 -584.172733371818 -0.000571753213 -584.172851686308 -0.000118314490 -584.172853700581 -0.000002014273 -584.172945466424 -0.000091765843 -584.172945446985 0.000000019440 -584.172945701802 -0.000000254817 -584.172945778666 -0.000000076865 -584.172945788907 -0.000000010241 -584.172945789912 -0.000000001005 -584.172945789955 -0.000000000043 -584.172945789956 0.000000000000 -584.172945790 17 5.817568556574e+02 -3.166835680129e+03 1.096252407090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.19374035e-01 2.95913446e-01 9.96639701e-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 34 35 36 37 38 8 6 6 6 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 1 1 1 1 1 1 0.015041783 -0.009181179 -0.040749539 -0.001216945 0.000693177 -0.002907047 -0.001372138 -0.000022311 -0.002536163 -0.009007433 0.001467655 0.003318679 0.000301918 0.000896305 0.001482783 0.000925394 0.003194435 -0.000039830 0.007592506 -0.003129872 0.000917924 0.005039657 0.001301196 -0.008447076 0.013489436 0.008445809 0.005715474 -0.007714881 0.006422912 0.027987279 -0.013973397 -0.005264858 -0.000015396 -0.003648671 -0.002812204 -0.004318487 0.003644108 0.008656002 0.002121878 0.000135272 -0.005412866 -0.002510991 0.003078580 0.005215727 0.006516975 -0.004661681 0.006597868 0.001748238 0.003272869 -0.004261248 0.006590796 0.004794739 0.003320942 -0.002436311 -0.001384906 -0.004977050 -0.004429645 -0.001258237 0.001646512 -0.005754957 0.004207120 -0.005389396 -0.003351687 0.004850830 0.003961340 -0.003346928 -0.006246009 0.004512534 0.000471036 -0.002164803 -0.004214554 -0.004875959 0.001396928 0.006094426 0.004921454 -0.007901117 -0.003530417 0.000356027 -0.000070373 -0.001293365 0.009967384 -0.005754874 0.004540448 0.006699776 0.008446674 0.003393926 -0.000165867 -0.001930116 -0.004127235 -0.002786531 -0.000556485 -0.001992866 0.009258326 -0.006087651 0.003518929 0.006650099 0.000448823 -0.008365793 0.002209059 -0.000035411 -0.004889960 -0.007241671 0.005790266 0.002978677 0.000779348 -0.001935895 -0.005300198 -0.006751463 -0.001378273 -0.009026618 0.002509453 -0.004157607 0.006333171 0.002443560 0.040749539 0.006909076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -584.182225759220 -584.182255787238 -0.000030028018 -584.182255852271 -0.000000065033 -584.182255949668 -0.000000097397 -584.182256102820 -0.000000153152 -584.182256103881 -0.000000001061 -584.182256104117 -0.000000000236 -584.182256104121 -0.000000000004 -584.182256104 8 5.809520795215e+02 -3.116454984440e+03 1.071572291814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326715. IVT= 126914 IEndB= 126914 NGot= 939524096 MDV= 781572922 LenX= 781572922 LenY= 781537137 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.753614 -9.990002 -9.906428 -9.900728 -9.898663 -9.895495 -9.888001 -9.887200 -9.886042 -9.881585 -9.881453 -9.880613 -9.879871 -9.875851 -0.948778 -0.739744 -0.724709 -0.707763 -0.676343 -0.660815 -0.615826 -0.614349 -0.597179 -0.553187 -0.536956 -0.480607 -0.469569 -0.453231 -0.427587 -0.416184 -0.409014 -0.398867 -0.393963 -0.380319 -0.377708 -0.375218 -0.367797 -0.355747 -0.346379 -0.340243 -0.330181 -0.323197 -0.321289 -0.316467 -0.312575 -0.309845 -0.302020 -0.298226 -0.287222 -0.278794 -0.268417 -0.263590 -0.260730 -0.197729 -0.190858 -0.061047 0.001848 0.070514 0.077752 0.088676 0.098643 0.105997 0.114785 0.117276 0.122396 0.123730 0.134608 0.136763 0.140494 0.140831 0.151846 0.155088 0.158101 0.160403 0.163348 0.169508 0.172491 0.179489 0.184721 0.189251 0.196388 0.197828 0.203990 0.209279 0.219117 0.220357 0.229012 0.230676 0.235845 0.242178 0.246119 0.251969 0.256867 0.259272 0.264400 0.276775 0.281454 0.290838 0.299007 0.305478 0.310604 0.319568 0.336258 0.341317 0.356136 0.365844 0.373810 0.379449 0.383962 0.389724 0.401793 0.407782 0.420971 0.428016 0.432026 0.440094 0.444919 0.462118 0.476294 0.490624 0.501013 0.507489 0.509789 0.513501 0.524463 0.533496 0.555566 0.579407 0.611224 0.645544 0.660260 0.666973 0.694584 0.764856 0.783965 0.808592 0.836446 0.855540 0.872363 0.882111 0.896532 0.915861 0.938914 0.943335 0.971400 0.978194 1.010397 1.021017 1.026496 1.041941 1.047840 1.061484 1.071834 1.081205 1.093358 1.100413 1.106948 1.118681 1.134587 1.141613 1.156119 1.179107 1.195540 1.217027 1.242905 1.266571 1.303566 1.319060 1.336766 1.346023 1.395911 1.458838 1.497531 1.628210 22.409305 22.431958 22.520288 22.578191 22.610786 22.613247 22.629875 22.657575 22.662798 22.682039 22.689706 22.700750 22.755895 41.523907 29.117292 15.957626 15.955922 15.954847 15.958080 15.959647 15.957829 15.957904 15.957366 15.957839 15.956108 15.956254 15.956563 15.956958 2.640602 1.332284 1.434863 1.448882 1.418425 1.391193 1.412225 1.353764 1.446644 1.395164 1.372747 1.251778 1.619279 1.224991 0.916196 1.046495 1.224172 1.042179 1.051153 1.075167 1.243811 1.019121 1.076271 1.048811 1.162864 1.535605 1.003034 1.174186 1.249117 1.134275 1.231830 1.244362 1.611058 1.285119 1.190875 1.283872 1.270558 1.273164 1.284330 2.304360 1.190977 2.016160 1.423547 1.035618 1.031072 1.012694 1.033623 1.038928 1.080698 1.208928 1.104821 1.086994 1.041214 1.024407 1.078140 0.983169 0.881734 0.981410 1.051792 1.023492 1.209831 1.017611 1.243900 1.227202 1.123832 1.022257 1.209022 1.220092 1.294363 1.236081 1.300431 1.094553 1.407256 1.447166 1.178004 1.248710 1.489033 1.367634 1.327773 1.406939 1.408215 1.356807 1.393487 1.532324 1.475682 1.359507 1.326180 1.671034 1.622014 1.231276 1.945673 1.536594 1.663921 1.893509 2.274182 1.684478 1.678643 1.795625 1.806982 2.359266 1.822787 1.824314 1.591314 2.412752 2.030595 1.891149 2.265328 2.328392 2.488600 2.222356 2.582420 2.144759 2.106913 2.252383 2.373519 2.035447 2.111357 1.955228 2.148664 2.322146 2.406376 2.105396 2.884732 2.755378 2.984066 2.939342 2.756143 3.085250 3.126964 2.932169 3.003561 3.022516 2.920938 2.778813 2.843837 2.741962 2.663811 2.840927 2.694017 2.617155 2.659645 2.703740 2.671381 2.660535 2.630730 2.629264 2.615053 2.624857 2.585863 2.643272 2.581611 2.666830 2.710983 2.676257 2.777838 2.737595 2.882299 2.844261 2.855229 5.083591 57.413381 57.412126 57.416246 57.411063 57.394036 57.385698 57.396257 57.397409 57.399165 57.380579 57.390646 57.369285 57.394211 105.846536 5.809520795215D+02 PT6927.200S 2017-07-26T20:18:28.000+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 29 30 31 32 33 34 35 36 37 38 O C C C 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 H H H H H H -0.192491 -0.007079 -0.432807 -0.420570 -0.406428 -0.761962 -0.486039 -0.491328 -0.355511 0.202699 0.395278 -0.771338 -0.793858 -0.814779 0.200906 0.190214 0.205371 0.208183 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13255 0.85915 0.97808 0.86732 1.21641 1.11610 1.03101 0.39602 0.36280 0.25274 1.17436 0.81412 0.72257 0.57399 0.86115 0.86540 0.87250 0.03711 0.05112 0.04305 1.17431 0.81420 0.72134 0.64866 0.87980 0.88866 0.88206 0.09752 0.12280 0.17492 1.17433 0.81419 0.72487 0.63256 0.88537 0.88356 0.87730 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AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000102604 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31704.inp" -scrdir="/scratch/" chk=000102604-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 000102604 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 16 12 12 12 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 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000252 0.000067 0.097029 0.028071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.955510e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 879.7483451171 188 432 188 55 55 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 38 38 38 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 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.376723 0.000000 4.388705 1.557185 0.000000 5.452179 1.553099 2.601803 0.000000 2.868035 2.623538 1.546195 3.162475 0.000000 5.711408 1.548488 2.572318 2.546624 3.202552 0.000000 5.838185 2.611667 3.141724 1.554270 3.763673 3.959739 0.000000 2.446817 3.977309 2.557804 4.595938 1.540156 4.573182 4.904017 0.000000 6.642230 3.942278 4.600347 2.550401 4.997640 5.080866 1.515662 6.134811 0.000000 1.259960 5.203714 3.944242 5.568845 2.582447 5.638188 5.879646 1.531892 6.896156 0.000000 6.620231 5.030245 5.446902 3.618392 5.535068 6.145545 2.593137 6.506049 1.364990 7.014502 0.000000 2.433795 6.538951 5.156256 7.022828 3.963388 6.952684 7.246444 2.600500 8.287852 1.526767 8.352880 0.000000 7.880875 6.351295 6.912078 4.860670 6.979238 7.341922 3.967124 7.977791 2.510809 8.390245 1.521670 9.725251 0.000000 5.720302 5.399715 5.395324 4.183928 5.172303 6.568444 3.169994 5.848788 2.555935 6.132314 1.519040 7.352179 2.557399 0.000000 6.356642 1.112724 2.152660 2.158449 3.533119 2.160709 2.810902 4.710252 4.141682 6.062157 5.365606 7.308265 6.640081 5.882502 0.000000 4.877956 2.175103 1.110772 3.536843 2.178724 2.757754 4.138288 2.762459 5.626421 4.228831 6.528262 5.226618 7.989363 6.479961 2.464354 0.000000 4.724301 2.188762 1.109689 2.876502 2.174230 3.517540 2.824961 2.785041 4.302691 4.191671 5.088233 5.298991 6.588594 4.956709 2.427360 1.772377 0.000000 6.409719 2.173260 3.538537 1.109587 4.168413 2.712862 2.178749 5.645467 2.696170 6.597267 3.874822 8.066981 4.858213 4.758815 2.484755 4.336569 3.862489 0.000000 4.712657 2.196941 2.896911 1.108007 2.876780 2.807744 2.184380 4.337406 2.852535 5.043884 3.578229 6.554556 4.782223 3.923409 3.087779 3.888118 3.316036 1.770629 0.000000 2.923803 2.863049 2.193760 3.477715 1.106290 2.865405 4.429891 2.167925 5.579427 2.846433 6.150040 4.201140 7.512014 5.885481 3.869037 2.560464 3.098885 4.312992 3.033825 0.000000 2.654709 2.903049 2.196524 2.855006 1.105542 3.634936 3.274636 2.164023 4.285104 2.764831 4.635630 4.255690 6.045319 4.183157 3.865045 3.103750 2.535058 3.887569 2.324277 1.765153 0.000000 6.678732 2.199905 3.531972 2.804528 4.236741 1.106066 4.235150 5.652241 5.148528 6.691774 6.297002 8.036179 7.337665 6.949296 2.478436 3.740562 4.352936 2.508708 3.179826 3.900720 4.528676 0.000000 6.013177 2.206765 2.779664 3.520522 3.493182 1.106608 4.802323 4.617234 6.041460 5.756537 7.121393 6.915331 8.370083 7.462842 2.540477 2.503736 3.760031 3.745283 3.821739 3.091833 4.192623 1.788139 0.000000 5.058103 2.207540 2.909275 2.803290 2.968311 1.105905 4.290471 4.363364 5.279641 5.170071 6.170040 6.527563 7.332482 6.464496 3.097111 3.219446 3.934018 3.046742 2.610130 2.333676 3.290049 1.781910 1.788508 0.000000 6.640544 2.756690 3.326430 2.174379 4.314824 4.179449 1.111482 5.357538 2.152488 6.511125 3.325436 7.792310 4.576060 3.989233 2.499945 4.135935 2.841758 2.575893 3.086627 5.024331 4.051587 4.373709 4.877533 4.757400 0.000000 5.098877 2.922683 2.869759 2.191206 3.256184 4.345871 1.105194 4.150743 2.171020 5.067244 2.763418 6.364516 4.271940 2.768079 3.263466 3.905203 2.337861 3.092358 2.497363 4.111645 2.696017 4.854888 5.079809 4.563755 1.774366 0.000000 3.079157 4.255934 2.768128 4.776780 2.189173 5.152951 4.733220 1.112891 5.955029 2.140864 6.265247 2.899279 7.758589 5.516667 4.819397 3.038802 2.532916 5.871026 4.664833 3.094972 2.561677 6.189207 5.237113 5.107119 5.078395 3.836818 0.000000 3.224309 4.287384 2.838424 5.206940 2.200221 4.687568 5.634138 1.110215 6.969479 2.159927 7.463442 2.735539 8.951521 6.890849 4.900867 2.585490 3.177190 6.195872 5.064792 2.531086 3.098177 5.790754 4.464720 4.568175 5.942983 4.968923 1.762740 0.000000 7.572899 4.286136 5.225507 2.913342 5.773772 5.262182 2.212851 7.014884 1.102417 7.838649 2.110780 9.259635 2.668083 3.527793 4.325289 6.178102 5.013956 2.620263 3.358689 6.248364 5.145924 5.095951 6.243093 5.549720 2.512232 3.116944 6.892011 7.780397 0.000000 2.587859 7.366037 6.049854 7.686894 4.749973 7.774593 7.861327 3.516480 8.764364 2.171050 8.671283 1.101359 9.960457 7.552446 8.190270 6.225304 6.168857 8.721832 7.110880 4.946118 4.844437 8.832398 7.819608 7.255431 8.494660 6.950385 3.760441 3.799173 9.768345 0.000000 3.261173 6.705642 5.218535 7.247564 4.267871 7.292460 7.291960 2.757771 8.385307 2.189616 8.467641 1.105046 9.876756 7.440320 7.345006 5.224017 5.161898 8.328105 6.920242 4.718520 4.607583 8.384911 7.210542 7.020081 7.716640 6.346522 2.657343 2.793983 9.376972 1.809130 0.000000 3.027989 6.796797 5.440458 7.457284 4.305490 7.002256 7.856243 3.007000 8.979284 2.161398 9.155104 1.108020 10.545761 8.252758 7.555657 5.317317 5.738240 8.454661 7.007891 4.322529 4.796287 8.092122 6.815938 6.559809 8.360299 7.056362 3.520900 2.760894 9.895754 1.791048 1.780062 0.000000 8.470865 7.148698 7.584717 5.722978 7.672205 8.250363 4.630254 8.535858 3.250447 8.927866 2.181143 10.177015 1.108641 2.828667 7.367556 8.650594 7.126943 5.795624 5.704492 8.301877 6.737035 8.289909 9.242640 8.285117 5.112406 4.797086 8.191640 9.524738 3.455836 10.373053 10.241216 11.061245 0.000000 7.773816 6.805877 7.346841 5.280858 7.204995 7.652362 4.618719 8.201772 3.244187 8.434494 2.180790 9.773928 1.108636 2.834428 7.237830 8.446007 7.135304 5.275669 4.978107 7.633172 6.200110 7.657887 8.712246 7.486829 5.381163 4.858001 8.080431 9.215080 3.439183 9.910725 10.028375 10.591903 1.776957 0.000000 8.600626 6.418879 7.196658 4.923821 7.430096 7.322288 4.147265 8.553112 2.634339 9.083114 2.186878 10.469159 1.104035 3.515338 6.593759 8.232830 6.927936 4.680733 4.986914 7.899573 6.575276 7.156012 8.363277 7.398331 4.606710 4.700488 8.379917 9.465607 2.314936 10.773813 10.629344 11.231278 1.790973 1.791313 0.000000 5.505400 5.919739 5.912889 4.664872 5.431073 6.914170 3.944816 6.093120 3.285578 6.125509 2.171216 7.344158 2.808201 1.108085 6.546604 7.007221 5.626888 5.201032 4.153930 6.006450 4.355876 7.299263 7.841093 6.636874 4.886119 3.571422 5.895777 7.177719 4.167666 7.409525 7.564935 8.246347 3.160268 2.632360 3.824970 0.000000 6.426533 6.269301 6.161650 5.125138 5.997521 7.530917 3.923536 6.496563 3.272861 6.756729 2.173805 7.841623 2.834744 1.108526 6.646694 7.206304 5.570945 5.696930 4.971102 6.798430 5.055997 7.922354 8.383797 7.489266 4.551304 3.449815 6.007371 7.529300 4.166361 7.992105 7.812125 8.807670 2.655061 3.209815 3.841351 1.776784 0.000000 4.860044 4.719078 4.480962 3.728139 4.212867 5.944656 2.767671 4.788986 2.732146 5.141241 2.199596 6.349956 3.524561 1.102025 5.247701 5.540012 4.006156 4.515222 3.479982 5.016339 3.271415 6.468424 6.749028 5.855015 3.593703 2.043844 4.417516 5.825215 3.822895 6.626150 6.398779 7.241877 3.853014 3.842224 4.369288 1.784476 1.788309 0.000000 C13H24O 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 0 0 0 0 0 172.13849999999996 AuxInfo=1/0/N:13,14,6,12,7,5,9,4,3,8,11,2,10,1/E:(1,2)/CRV:7.3,11.3,13.3,14.1/rA:38O1CCCCCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s4;s5;s7;s1s8;s9;s10;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7062809 0.2891722 0.2214945 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= 8778 NPrTT= 43144 LenC2= 7915 LenP2D= 25373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.68D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -583.757498528660 -583.909456813881 -0.151958285221 -584.063758353279 -0.154301539398 -583.108687884385 0.955070468894 -584.075131885683 -0.966444001298 -584.181618412561 -0.106486526878 -584.181797195953 -0.000178783393 -584.181908642297 -0.000111446344 -584.181913739145 -0.000005096847 -584.182092146508 -0.000178407363 -584.182091686624 0.000000459884 -584.182092510374 -0.000000823750 -584.182092590995 -0.000000080622 -584.182092606663 -0.000000015668 -584.182092608633 -0.000000001970 -584.182092608734 -0.000000000101 -584.182092608728 0.000000000006 -584.182092609 17 5.809527676726e+02 -3.116455819808e+03 1.071572614410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327035. IVT= 127234 IEndB= 127234 NGot= 939524096 MDV= 781572602 LenX= 781572602 LenY= 781536817 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= 17766 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210782. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.32D-15 1.00D-09 XBig12= 1.79D+02 8.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.32D-15 1.00D-09 XBig12= 4.59D+01 2.77D+00. 114 vectors produced by pass 2 Test12= 7.32D-15 1.00D-09 XBig12= 6.87D-02 2.45D-02. 114 vectors produced by pass 3 Test12= 7.32D-15 1.00D-09 XBig12= 9.64D-06 4.52D-04. 43 vectors produced by pass 4 Test12= 7.32D-15 1.00D-09 XBig12= 4.51D-10 2.10D-06. 3 vectors produced by pass 5 Test12= 7.32D-15 1.00D-09 XBig12= 1.39D-14 9.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 502 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.457 6.206 157.646 -8.313 -4.443 117.421 216.955 15.544 256.114 -19.064 -22.016 212.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2055.900S 2017-07-26T20:27:31.000+02:00 -18.75361 -9.98999 -9.90641 -9.90072 -9.89867 -9.89548 -9.88798 -9.88717 -9.88604 -9.88158 -9.88145 -9.88062 -9.87987 -9.87585 -0.94877 -0.73973 -0.72471 -0.70775 -0.67634 -0.66081 -0.61582 -0.61435 -0.59718 -0.55319 -0.53696 -0.48060 -0.46956 -0.45323 -0.42758 -0.41618 -0.40901 -0.39886 -0.39395 -0.38032 -0.37770 -0.37522 -0.36780 -0.35574 -0.34638 -0.34024 -0.33018 -0.32319 -0.32128 -0.31647 -0.31257 -0.30984 -0.30202 -0.29823 -0.28722 -0.27880 -0.26842 -0.26359 -0.26073 -0.19772 -0.19086 -0.06104 0.00185 0.07052 0.07777 0.08867 0.09864 0.10601 0.11479 0.11730 0.12240 0.12373 0.13462 0.13678 0.14051 0.14083 0.15186 0.15510 0.15810 0.16040 0.16335 0.16951 0.17251 0.17949 0.18472 0.18925 0.19641 0.19783 0.20400 0.20929 0.21912 0.22036 0.22902 0.23068 0.23585 0.24219 0.24612 0.25198 0.25687 0.25928 0.26441 0.27678 0.28146 0.29085 0.29901 0.30549 0.31064 0.31957 0.33626 0.34131 0.35614 0.36590 0.37384 0.37946 0.38398 0.38973 0.40181 0.40779 0.42098 0.42805 0.43204 0.44009 0.44494 0.46213 0.47630 0.49063 0.50102 0.50748 0.50982 0.51350 0.52451 0.53354 0.55560 0.57942 0.61123 0.64555 0.66027 0.66696 0.69462 0.76488 0.78398 0.80860 0.83646 0.85556 0.87237 0.88213 0.89654 0.91588 0.93892 0.94336 0.97141 0.97824 1.01041 1.02102 1.02650 1.04195 1.04784 1.06149 1.07184 1.08121 1.09336 1.10042 1.10695 1.11869 1.13459 1.14161 1.15612 1.17910 1.19554 1.21703 1.24291 1.26657 1.30356 1.31906 1.33675 1.34601 1.39589 1.45882 1.49755 1.62823 22.40931 22.43196 22.52030 22.57821 22.61079 22.61325 22.62987 22.65758 22.66281 22.68205 22.68972 22.70076 22.75590 41.52391 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 34 35 36 37 38 O C C C 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 H H H H H H -0.212258 -0.015569 -0.403864 -0.405041 -0.396915 -0.746794 -0.455944 -0.492954 -0.319365 0.217183 0.371894 -0.770471 -0.785274 -0.793270 0.189765 0.184832 0.201473 0.194078 0.219199 0.222032 0.234738 0.213631 0.209750 0.217127 0.191826 0.209725 0.231751 0.227135 0.213793 0.255238 0.230920 0.239447 0.213506 0.216061 0.226954 0.222313 0.216845 0.226502 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 O C C C C C C C C C C C C C -0.212258 0.174196 -0.017559 0.008236 0.059855 -0.106286 -0.054392 -0.034068 -0.105573 0.217183 0.371894 -0.044866 -0.128754 -0.127610 0.00000 4.75700533e-01 3.68883227e-01 -9.59585424e-01 1.58457466e+02 6.20619756e+00 1.57646413e+02 -8.31309797e+00 -4.44334331e+00 1.17421291e+02 -22.4909 -9.8409 -0.0006 -0.0004 0.0005 2.7278 13.0737 23.2554 26.1264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7231 22.3257 25.7028 44.2722 70.7363 78.3131 86.0472 94.3345 102.2333 119.7748 149.6254 177.9536 202.0965 221.5105 228.2901 278.8168 293.0908 301.6354 370.0687 380.4718 412.1517 417.0208 461.4146 472.9855 536.6134 546.6050 584.0349 714.0278 750.4323 769.5797 797.9487 805.8794 832.5283 855.1685 926.0075 934.6401 945.4974 946.9936 953.8492 989.3451 993.3721 1010.1226 1016.6801 1040.6331 1063.3460 1081.2830 1087.0838 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1.3766 1.2241 1.1765 1.0878 1.4201 1.5277 1.5426 1.5795 1.4117 1.4998 1.2420 1.2152 1.3144 1.2413 1.0905 1.0664 1.0544 1.0609 1.0641 1.0663 1.0739 1.0495 1.0731 1.0669 1.0674 1.0636 1.0859 7.7585 6.4639 1.0768 1.0620 1.0655 1.0372 1.0646 1.0389 1.0576 1.0404 1.0382 1.0920 1.0714 1.0914 1.0947 1.0970 1.0965 1.0960 1.1019 1.0992 1.0943 1.0936 1.0990 1.0968 1.0957 1.1004 0.0003 0.0011 0.0012 0.0035 0.0051 0.0085 0.0104 0.0110 0.0095 0.0092 0.0276 0.0231 0.0551 0.0314 0.0850 0.1396 0.1772 0.1302 0.1715 0.2346 0.2557 0.2534 0.2644 0.3022 0.4313 0.4457 0.6997 0.3442 0.5223 0.8689 0.6808 0.6255 0.7977 0.8355 0.7487 0.9046 0.7735 0.8435 0.8451 1.1769 0.7252 1.0011 1.2159 1.6329 1.5819 1.1503 1.1243 1.6221 1.4930 1.1980 1.6081 1.6407 1.3264 1.8895 1.2919 1.2862 1.1578 1.1216 1.0640 1.4326 1.5817 1.6374 1.6838 1.5327 1.6425 1.3695 1.3757 1.4913 1.4294 1.3094 1.3097 1.3141 1.3256 1.3304 1.3417 1.3616 1.3372 1.3716 1.3699 1.3718 1.3825 1.4132 12.2234 10.9491 5.4718 5.4358 5.4672 5.3370 5.4923 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