Gaussian 09 GINC-KIMIK2032 CBGUSER 000099790 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.13246099999986 0 1 AuxInfo=1/0/N:12,18,19,9,13,14,7,17,15,16,10,11,6,8,5,4,2,3,1/E:(2,3)(5,6)(9,10)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.1,19.4/rA:44P4OOO1CCCC3CC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s5;s7;s8;s8;s9;s2;s3;s10;s11;s15s16;s13;s14;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4720.inp" -scrdir="/scratch/" chk=000099790.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 000099790 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 31 16 16 16 12 12 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 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 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 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 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 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 5 13 14 6 8 20 7 21 22 9 23 24 10 11 12 25 26 15 27 16 28 29 30 31 18 32 33 19 34 35 17 36 17 37 38 39 40 41 42 43 44 1.6075 1.6074 1.4844 1.8278 1.4167 1.4165 1.5374 1.5155 1.0962 1.5314 1.0951 1.0983 1.5292 1.0974 1.0935 1.3831 1.3832 1.5204 1.0961 1.0962 1.3949 1.0828 1.3948 1.086 1.0946 1.0947 1.0946 1.5139 1.0936 1.0917 1.5138 1.0941 1.0943 1.3949 1.0861 1.3948 1.0861 1.0861 1.0937 1.095 1.095 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 2 3 3 4 1 1 1 1 1 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 5 5 10 7 7 7 12 12 25 8 8 15 8 8 16 9 9 9 29 29 30 2 2 2 18 18 32 3 3 3 19 19 34 10 10 17 11 11 17 15 15 16 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 13 14 6 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 11 11 12 25 26 25 26 26 15 27 27 16 28 28 29 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 17 36 36 17 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 104.8217 116.1103 103.4623 115.1356 103.7469 112.1699 119.57 121.8146 111.6992 112.2289 107.6007 110.6355 107.6341 106.7611 112.2505 112.84 107.6219 112.0107 107.5888 103.9455 111.2287 109.1151 112.3468 109.1212 108.2494 106.6352 119.1455 119.1329 121.7216 111.482 109.7998 109.9182 109.2014 109.0773 107.2618 119.1352 124.121 116.7044 119.1366 121.4223 119.4411 110.2477 111.0124 111.015 108.0769 108.0668 108.3151 109.0115 110.0352 110.5334 109.8073 108.4765 108.9545 109.0076 109.3622 109.0077 110.4457 110.2945 108.6992 119.9975 120.0526 119.9479 120.0 120.0021 119.9979 120.0091 119.9955 119.9953 110.9668 110.618 110.5916 108.8365 108.817 106.8969 110.9428 110.6089 110.579 108.866 108.8512 106.8805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 11 11 5 5 10 10 7 7 7 25 25 25 26 26 26 8 8 27 27 8 8 28 28 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 10 10 36 36 11 11 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 13 13 13 14 14 14 6 8 20 6 8 20 6 8 20 18 32 33 19 34 35 7 21 22 7 21 22 7 21 22 10 11 10 11 10 11 9 23 24 9 23 24 9 23 24 12 25 26 12 25 26 12 25 26 15 27 15 27 16 28 16 28 29 30 31 29 30 31 29 30 31 17 36 17 36 17 37 17 37 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 16 38 16 38 15 38 15 38 48.4187 176.6627 -60.0086 71.7769 -57.054 179.9963 -60.9758 174.108 56.9476 -170.2057 64.878 -52.2823 64.9125 -60.0037 -177.1641 -179.9935 -59.5199 60.8634 -179.9944 -59.1528 59.5634 172.745 -59.5426 54.5468 -61.4572 66.2552 -179.6553 54.8417 -177.4459 -63.3565 95.4962 -84.4749 -30.0038 150.0251 -146.8429 33.186 -178.0998 -57.6657 60.3723 53.7487 174.1828 -67.7792 -59.882 60.5521 178.5901 178.4177 -60.4287 57.3402 57.9871 179.1408 -63.0904 -57.6938 63.4599 -178.7713 -179.9854 -2.3438 -0.015 177.6266 179.9876 -0.0516 0.0173 179.9781 -179.9721 -60.2377 60.3046 58.5261 178.2605 -61.1972 -58.4053 61.3291 -178.1286 0.0047 179.4841 -177.8099 1.6696 -0.0092 -179.9716 -179.9708 0.0668 -179.9533 -59.0497 59.1853 59.4331 -179.6633 -61.4283 -59.537 61.3667 179.6017 -179.7878 -58.869 59.332 60.0364 -179.0448 -60.8438 -60.1401 60.7787 178.9798 0.0029 179.8766 -179.477 0.3967 -0.0007 -179.8743 179.9617 0.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12730 LenP2D= 39210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.20D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 61 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00200 0.00249 0.00269 0.00275 0.00319 0.00371 0.00435 0.00492 0.00507 0.00608 0.00792 0.01795 0.02129 0.02161 0.02164 0.02190 0.02229 0.02262 0.02403 0.02489 0.03542 0.03569 0.03718 0.04105 0.04497 0.04825 0.04839 0.04868 0.05028 0.05341 0.05542 0.05561 0.05613 0.05668 0.05698 0.05754 0.05771 0.05806 0.05825 0.06499 0.08188 0.08308 0.08400 0.09302 0.10786 0.11346 0.11606 0.12149 0.12240 0.12286 0.12519 0.13666 0.13977 0.14304 0.14780 0.15561 0.15787 0.15939 0.15982 0.15991 0.15997 0.16002 0.16008 0.16016 0.16046 0.16141 0.16282 0.16298 0.16761 0.17545 0.18136 0.19623 0.21590 0.21811 0.21972 0.22038 0.22097 0.22193 0.22951 0.23598 0.25381 0.26832 0.27769 0.28573 0.29683 0.29880 0.30547 0.31243 0.32352 0.33145 0.33893 0.33955 0.34046 0.34086 0.34110 0.34127 0.34222 0.34254 0.34257 0.34277 0.34287 0.34311 0.34374 0.34380 0.34407 0.34512 0.34608 0.34641 0.34831 0.35151 0.35268 0.35270 0.35282 0.35513 0.35757 0.41461 0.42519 0.42717 0.43442 0.45187 0.46509 0.47081 0.48682 0.49248 0.67373 RFO step: Lambda=-1.12673243D-08. 1 2 0.00066031 0.00000027 0.00000019 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.30196 3.29458 3.00970 3.58924 2.81387 2.82491 2.93680 2.87598 2.09224 2.92052 2.09228 2.09407 2.92121 2.09899 2.09367 2.68500 2.67804 2.91730 2.09540 2.09601 2.66796 2.07106 2.67053 2.07273 2.08892 2.09104 2.09064 2.88565 2.08955 2.09772 2.89013 2.08587 2.09095 2.67384 2.07096 2.67161 2.07089 2.07073 2.09034 2.08495 2.08425 2.09154 2.08564 2.08561 1.81669 1.93699 1.83643 2.01183 1.79379 2.04513 2.10229 2.07168 1.89933 1.92507 1.81951 1.99473 1.90718 1.90978 1.95949 1.90908 1.90705 1.91376 1.91077 1.86108 1.96044 1.91105 1.91525 1.90630 1.90887 1.85914 2.10792 2.09898 2.07606 1.96767 1.90387 1.90901 1.91236 1.91273 1.85475 2.09996 2.08835 2.09452 2.10695 2.08546 2.09078 1.94510 1.93786 1.93702 1.88128 1.88144 1.87841 1.85405 1.90673 1.91018 1.95568 1.93961 1.89683 1.91547 1.82776 1.90753 1.95442 1.94305 1.91183 2.10125 2.08849 2.09344 2.09516 2.09210 2.09593 2.08694 2.09845 2.09779 1.92207 1.93190 1.92581 1.89609 1.89739 1.88975 1.91829 1.93378 1.93227 1.89239 1.89341 1.89268 0.58628 2.76068 -1.29401 2.01106 -0.11446 -2.36032 -1.04209 3.03992 0.99142 -2.93900 1.14301 -0.90550 1.11926 -1.08191 -3.13042 -2.96689 -0.85413 1.22080 1.81271 -2.36970 -0.32273 2.97341 -1.18122 0.85006 -1.14948 0.97908 3.01036 0.99686 3.12542 -1.12648 1.06371 -2.10069 -1.08270 2.03608 3.05555 -0.10885 3.12742 -1.03466 1.00010 1.00153 3.12263 -1.12580 -1.03454 1.08656 3.12132 3.13207 -1.02253 0.99935 1.00825 3.13684 -1.12447 -1.02016 1.10843 3.13031 3.11113 -0.05894 -0.00795 3.10517 -3.10884 0.03385 0.01035 -3.13014 3.13564 -1.05002 1.03849 1.01185 3.10937 -1.08530 -1.01692 1.08060 -3.11407 0.00008 3.13561 -3.11294 0.02260 -0.00485 3.13824 3.13563 -0.00446 -3.13707 -1.04008 1.05142 1.06513 -3.12107 -1.02957 -1.06080 1.03619 3.12769 3.05841 -1.13364 0.96698 1.03636 3.12749 -1.05507 -1.11058 0.98055 3.08117 0.00552 -3.14063 -3.13000 0.00703 -0.00315 -3.14018 3.13694 -0.00010 -0.00004 0.00003 -0.00001 -0.00002 0.00000 0.00003 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 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00016 0.00021 0.00017 0.00019 0.00019 0.00014 0.00017 0.00016 0.00015 0.00013 0.00028 0.00021 0.00019 -0.00005 -0.00011 -0.00010 0.00000 -0.00006 -0.00005 -0.00011 -0.00017 -0.00016 -0.00023 -0.00019 -0.00031 -0.00027 -0.00019 -0.00015 0.00006 0.00007 0.00007 0.00012 0.00012 0.00012 0.00013 0.00014 0.00014 0.00008 0.00008 0.00009 0.00008 0.00008 0.00008 0.00007 0.00007 0.00008 0.00010 0.00005 0.00006 0.00001 -0.00007 -0.00007 -0.00003 -0.00003 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00004 -0.00006 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00011 0.00010 0.00011 0.00015 0.00014 0.00015 0.00011 0.00010 0.00011 0.00015 0.00016 0.00021 0.00029 0.00029 0.00034 0.00025 0.00025 0.00031 -0.00003 0.00001 0.00000 0.00003 0.00006 0.00002 0.00003 0.00000 -0.00011 0.00006 0.00001 -0.00012 0.00000 0.00007 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-0.00010 -0.00016 -0.00015 -0.00005 -0.00010 -0.00010 -0.00017 -0.00023 -0.00022 -0.00020 -0.00014 -0.00027 -0.00022 -0.00013 -0.00007 0.00008 0.00008 0.00008 0.00013 0.00013 0.00013 0.00015 0.00015 0.00015 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00012 0.00007 0.00006 0.00002 -0.00008 -0.00009 -0.00002 -0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00007 0.00001 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00011 0.00011 0.00011 0.00015 0.00015 0.00015 0.00011 0.00010 0.00010 0.00028 0.00027 0.00033 0.00040 0.00039 0.00045 0.00039 0.00038 0.00045 -0.00004 0.00001 -0.00001 0.00004 0.00008 0.00003 0.00004 0.00000 3.30185 3.29464 3.00971 3.58912 2.81387 2.82498 2.93680 2.87600 2.09224 2.92048 2.09226 2.09408 2.92120 2.09898 2.09368 2.68500 2.67803 2.91731 2.09540 2.09601 2.66795 2.07105 2.67052 2.07273 2.08891 2.09104 2.09064 2.88565 2.08955 2.09771 2.89012 2.08584 2.09094 2.67384 2.07096 2.67160 2.07088 2.07073 2.09033 2.08495 2.08424 2.09154 2.08567 2.08562 1.81667 1.93697 1.83644 2.01187 1.79378 2.04513 2.10230 2.07174 1.89937 1.92508 1.81959 1.99474 1.90709 1.90973 1.95944 1.90908 1.90712 1.91374 1.91079 1.86105 1.96045 1.91105 1.91525 1.90630 1.90887 1.85914 2.10790 2.09900 2.07606 1.96766 1.90389 1.90901 1.91237 1.91273 1.85475 2.09996 2.08835 2.09452 2.10695 2.08546 2.09078 1.94509 1.93787 1.93701 1.88127 1.88145 1.87842 1.85406 1.90669 1.91016 1.95568 1.93963 1.89686 1.91547 1.82768 1.90760 1.95440 1.94309 1.91182 2.10125 2.08849 2.09343 2.09516 2.09210 2.09593 2.08694 2.09844 2.09779 1.92208 1.93189 1.92582 1.89608 1.89738 1.88975 1.91829 1.93385 1.93226 1.89235 1.89337 1.89269 0.58665 2.76108 -1.29363 2.01133 -0.11417 -2.36004 -1.04193 3.04002 0.99154 -2.93882 1.14313 -0.90536 1.11940 -1.08183 -3.13032 -2.96670 -0.85396 1.22097 1.81353 -2.36896 -0.32201 2.97330 -1.18138 0.84991 -1.14953 0.97898 3.01027 0.99669 3.12519 -1.12670 1.06351 -2.10084 -1.08298 2.03586 3.05542 -0.10893 3.12750 -1.03458 1.00017 1.00165 3.12276 -1.12567 -1.03439 1.08671 3.12147 3.13209 -1.02250 0.99938 1.00827 3.13686 -1.12444 -1.02015 1.10845 3.13033 3.11125 -0.05887 -0.00788 3.10518 -3.10892 0.03376 0.01033 -3.13017 3.13568 -1.04999 1.03853 1.01187 3.10939 -1.08528 -1.01689 1.08062 -3.11405 0.00004 3.13555 -3.11292 0.02258 -0.00490 3.13823 3.13559 -0.00446 -3.13696 -1.03998 1.05153 1.06528 -3.12093 -1.02942 -1.06069 1.03629 3.12779 3.05869 -1.13337 0.96731 1.03676 3.12788 -1.05462 -1.11019 0.98093 3.08161 0.00548 -3.14062 -3.13000 0.00708 -0.00307 -3.14015 3.13698 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.004313 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.962197e-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 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 18 19 19 19 2 3 4 5 13 14 6 8 20 7 21 22 9 23 24 10 11 12 25 26 15 27 16 28 29 30 31 18 32 33 19 34 35 17 36 17 37 38 39 40 41 42 43 44 1.7473 1.7434 1.5927 1.8993 1.489 1.4949 1.5541 1.5219 1.1072 1.5455 1.1072 1.1081 1.5458 1.1107 1.1079 1.4208 1.4172 1.5438 1.1088 1.1092 1.4118 1.096 1.4132 1.0968 1.1054 1.1065 1.1063 1.527 1.1057 1.1101 1.5294 1.1038 1.1065 1.4149 1.0959 1.4138 1.0959 1.0958 1.1062 1.1033 1.1029 1.1068 1.1037 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 2 2 2 3 3 4 1 1 1 1 1 6 6 8 5 5 5 7 7 21 6 6 6 9 9 23 5 5 10 7 7 7 12 12 25 8 8 15 8 8 16 9 9 9 29 29 30 2 2 2 18 18 32 3 3 3 19 19 34 10 10 17 11 11 17 15 15 16 13 13 13 39 39 40 14 14 14 42 42 43 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 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 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 13 14 6 8 20 8 20 20 7 21 22 21 22 22 9 23 24 23 24 24 10 11 11 12 25 26 25 26 26 15 27 27 16 28 28 29 30 31 30 31 31 18 32 33 32 33 33 19 34 35 34 35 35 17 36 36 17 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 104.0885 110.9816 105.2198 115.2696 102.7765 117.1773 120.4525 118.6984 108.8234 110.2986 104.2504 114.2895 109.2733 109.4223 112.2702 109.3823 109.2661 109.6502 109.4789 106.6318 112.3252 109.4953 109.7359 109.2229 109.3701 106.5208 120.7751 120.2627 118.9496 112.7394 109.084 109.3782 109.5703 109.5911 106.2696 120.3191 119.6538 120.007 120.7192 119.488 119.7927 111.4458 111.0315 110.9829 107.7892 107.7983 107.6251 106.2294 109.2477 109.4452 112.0521 111.1315 108.6806 109.7483 104.7231 109.2934 111.9801 111.3287 109.5398 120.3926 119.6615 119.945 120.0439 119.8683 120.0877 119.5729 120.2322 120.1944 110.1264 110.6899 110.3409 108.638 108.7123 108.2746 109.9101 110.7975 110.7107 108.426 108.4842 108.4423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 8 8 8 20 20 20 1 1 6 6 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 11 11 5 5 10 10 7 7 7 25 25 25 26 26 26 8 8 27 27 8 8 28 28 2 2 2 32 32 32 33 33 33 3 3 3 34 34 34 35 35 35 10 10 36 36 11 11 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 13 13 13 14 14 14 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 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-60.1617 59.5014 57.9748 178.1539 -62.183 -58.2651 61.9141 -178.4229 0.0044 179.6574 -178.3582 1.2949 -0.2781 179.8079 179.6584 -0.2556 -179.7407 -59.5923 60.2418 61.0272 -178.8244 -58.9902 -60.7792 59.3692 179.2033 175.2342 -64.9527 55.4038 59.379 179.1921 -60.4513 -63.6318 56.1814 176.5379 0.3164 -179.9449 -179.3357 0.4031 -0.1804 -179.9193 179.7333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 259.13246099999986 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4.983845 2.573736 1.545470 0.000000 2.815898 4.242369 3.290415 3.478181 1.521901 2.584025 3.161759 0.000000 5.370764 5.492149 6.726627 5.885139 3.953868 2.567706 1.545838 4.570333 0.000000 3.317652 4.913151 3.964828 3.298857 2.558870 3.196325 3.877998 1.420841 5.019194 0.000000 3.906008 5.220209 3.857837 4.760932 2.549195 3.650809 3.771715 1.417158 5.250862 2.444669 0.000000 6.742854 6.874316 7.952273 7.346408 5.146225 3.948751 2.572496 5.558971 1.543771 6.060643 5.932261 0.000000 2.812063 1.489035 3.074838 4.103900 3.567151 4.096473 5.135552 4.913531 6.094791 5.864720 5.569692 7.299865 0.000000 2.788755 3.849435 1.494879 3.147705 4.111125 5.435821 6.682512 4.214167 7.990420 4.504549 4.742321 9.253812 4.273840 0.000000 4.616862 6.271256 4.960912 4.493291 3.855132 4.500751 4.913336 2.457096 5.996815 1.411822 2.819609 6.827272 7.160295 5.250093 0.000000 5.060071 6.517919 4.880490 5.657900 3.852422 4.836446 4.831408 2.459979 6.192710 2.826970 1.413181 6.713624 6.924126 5.460114 2.444428 0.000000 5.356040 6.970942 5.360960 5.551499 4.366480 5.186309 5.323214 2.844936 6.525365 2.452871 2.448740 7.128299 7.625681 5.692411 1.414934 1.413755 0.000000 4.076280 2.412466 4.466687 5.092178 4.914559 5.124204 6.113421 6.336813 6.801026 7.214076 7.053144 7.991661 1.527021 5.482433 8.554639 8.422431 9.096881 0.000000 3.685260 5.078521 2.473602 3.895855 4.503204 5.919192 6.991157 4.064273 8.373619 4.160019 4.314699 9.523055 5.529476 1.529392 4.504333 4.652595 4.745694 6.857818 0.000000 2.422526 2.988833 2.886232 3.821733 1.107168 2.185610 2.791203 2.159311 4.238319 3.459695 2.613365 5.254462 3.161735 4.313454 4.615927 4.024615 4.846304 4.557249 4.765793 0.000000 3.052790 3.720400 4.599760 3.178787 2.187035 1.107186 2.182925 2.808721 2.792789 2.889420 4.065118 4.237915 4.817309 5.614414 4.163173 5.052609 5.095795 5.777479 6.020195 3.097776 0.000000 2.873658 2.695255 4.358038 3.604177 2.186233 1.108135 2.181422 3.518045 2.805473 4.161821 4.559594 4.239662 3.487763 5.630970 5.519624 5.827653 6.233270 4.274730 6.368677 2.543363 1.776557 0.000000 4.489989 4.648658 5.411437 5.523288 2.811021 2.183570 1.110736 3.534169 2.180363 4.542330 3.843168 2.797448 4.847394 6.810292 5.553997 5.000087 5.751840 5.808724 7.171360 2.571008 3.099007 2.528555 0.000000 4.601658 5.309966 5.594978 5.256414 2.797908 2.184578 1.107922 2.805139 2.180179 3.399688 3.207367 2.804029 5.873684 6.784333 4.190160 4.037062 4.467455 6.990900 6.846862 3.102061 2.547846 3.097981 1.777949 0.000000 5.496089 5.777090 6.971840 5.707310 4.235483 2.794192 2.177151 4.686624 1.108837 4.813664 5.530067 2.181633 6.605336 8.106094 5.728506 6.342912 6.432530 7.315016 8.434225 4.766912 2.561120 3.136919 3.093150 2.528410 0.000000 5.397030 5.168941 6.822346 5.944949 4.242221 2.788405 2.181207 5.155792 1.109163 5.675621 5.924749 2.182145 5.708507 8.123669 6.788525 6.999019 7.384036 6.190094 8.696886 4.440812 3.101232 2.568182 2.538467 3.094968 1.774509 0.000000 3.094102 4.611674 4.089891 2.627055 2.765475 3.082529 4.035950 2.181918 4.963688 1.095957 3.438441 6.174200 5.776617 4.546358 2.177611 3.922632 3.444665 6.996263 4.436784 3.826711 2.466550 3.906504 4.838023 3.767071 4.594112 5.500451 0.000000 4.145927 5.181464 3.919804 5.283719 2.747969 3.867989 3.835701 2.177541 5.354720 3.438945 1.096843 5.927091 5.237863 4.976291 3.916434 2.177260 3.441072 6.702656 4.712533 2.345713 4.532285 4.621264 3.585757 3.435175 5.837797 5.932830 4.345239 0.000000 7.569410 7.594593 8.879803 8.057724 6.085296 4.765022 3.536122 6.542680 2.202956 6.932638 6.993558 1.105407 8.065576 10.165418 7.690649 7.745387 8.070837 8.617126 10.482257 6.247235 4.919072 4.928568 3.815650 3.818057 2.527737 2.530049 6.936453 7.023124 0.000000 6.943178 6.934155 8.007373 7.755098 5.310096 4.273976 2.842103 5.822625 2.198576 6.545198 6.025063 1.106528 7.131768 9.387181 7.341361 6.881869 7.496328 7.785726 9.699259 5.184303 4.804220 4.456751 2.613339 3.172544 3.108380 2.547829 6.760961 5.816947 1.787098 0.000000 7.018186 7.399276 8.132621 7.570977 5.301441 4.275363 2.836101 5.405131 2.197804 5.805381 5.630591 1.106321 7.870086 9.368570 6.363894 6.204615 6.550837 8.710627 9.459319 5.464523 4.470516 4.807391 3.154935 2.615091 2.548272 3.108296 6.039093 5.715013 1.787035 1.785968 0.000000 2.965757 2.127308 2.580806 4.268878 3.914052 4.774618 5.829147 5.042066 6.939246 5.998254 5.549886 8.118184 1.105744 3.618917 7.189967 6.824190 7.556506 2.195986 4.900014 3.456266 5.465844 4.348545 5.520585 6.430235 7.433469 6.659554 6.003472 5.191124 8.949667 7.934414 8.595576 0.000000 3.132688 2.133075 3.418615 4.591051 3.246613 3.716276 4.474625 4.607892 5.478353 5.734306 5.096724 6.540541 1.110066 4.802656 7.000549 6.491857 7.330725 2.187748 5.859058 2.578381 4.622680 3.172720 4.002400 5.220983 6.133059 5.134789 5.793638 4.617037 7.351145 6.260234 7.104545 1.800334 0.000000 3.555796 4.232221 2.071649 4.057366 4.905938 6.240513 7.460046 5.132717 8.780271 5.556492 5.519456 10.023446 4.340457 1.103794 6.285965 6.257816 6.614261 5.411783 2.195697 4.914603 6.523885 6.318138 7.464943 7.627162 8.978134 8.837082 5.629009 5.583957 10.944300 10.067743 10.189223 3.474455 4.945900 0.000000 2.770810 3.776681 2.133540 2.587657 4.379247 5.494315 6.876277 4.567316 8.051997 4.601091 5.348191 9.412582 4.494053 1.106484 5.406915 6.059619 6.090002 5.538377 2.189600 4.785670 5.491758 5.618947 7.140863 7.033627 8.045045 8.132704 4.382842 5.710309 10.250744 9.645473 9.568234 3.997537 5.171374 1.805449 0.000000 5.282233 6.945843 5.710210 4.842678 4.731027 5.218865 5.684338 3.447268 6.599780 2.173847 3.915477 7.444100 7.959686 5.807639 1.095904 3.438422 2.179701 9.300202 5.014380 5.585998 4.683264 6.205110 6.435229 4.971012 6.165950 7.394303 2.502347 5.012286 8.215892 8.068356 6.949354 8.001238 7.886462 6.870681 5.802253 0.000000 5.960503 7.337727 5.587288 6.669173 4.725256 5.724755 5.553317 3.449722 6.908741 3.922825 2.177267 7.251910 7.578251 6.145480 3.439556 1.095865 2.180141 9.082022 5.254067 4.700997 6.039239 6.684060 5.564413 4.735316 7.150966 7.730408 5.018453 2.503918 8.300686 7.306642 6.682061 7.409963 7.068976 6.828239 6.856558 4.346905 0.000000 6.403292 8.043549 6.321644 6.507516 5.462221 6.245071 6.301914 3.940720 7.432753 3.445685 3.442733 7.924046 8.693240 6.509163 2.182685 2.181219 1.095785 10.172658 5.399935 5.920893 6.102728 7.305248 6.732820 5.378483 7.291308 8.342454 4.349402 4.347055 8.834390 8.312143 7.245573 8.580626 8.401323 7.401304 6.903776 2.513719 2.514249 0.000000 4.946593 3.390070 5.073903 6.083347 5.634055 5.918459 6.747613 7.021836 7.458093 8.016659 7.570369 8.520998 2.172051 6.088437 9.319316 8.941365 9.737822 1.106158 7.433184 5.094750 6.675240 5.099033 6.283047 7.617710 8.080663 6.834087 7.899880 7.078939 9.159347 8.182412 9.253528 2.548175 2.535138 5.865700 6.279014 10.125707 9.499350 10.801937 0.000000 4.378201 2.656766 5.118613 5.283277 4.998612 4.865869 5.762890 6.497530 6.220496 7.329069 7.301623 7.396278 2.177057 6.215265 8.713947 8.693571 9.326580 1.103308 7.544458 4.723041 5.485027 3.875934 5.501319 6.738545 6.728285 5.482745 7.037590 6.987536 7.916453 7.213976 8.205230 3.109495 2.533178 6.285550 6.186231 9.430882 9.395570 10.418634 1.794699 0.000000 4.268400 2.656826 4.610368 5.017169 5.458982 5.716172 6.866164 6.817337 7.535864 7.544709 7.628603 8.817574 2.172357 5.365791 8.874763 8.949345 9.511855 1.102935 6.838140 5.254632 6.215475 4.884529 6.683538 7.713180 7.930629 6.926692 7.219653 7.381151 9.414364 8.700240 9.522181 2.536923 3.101903 5.219506 5.258884 9.536154 9.658776 10.570962 1.795232 1.787991 0.000000 4.622270 5.947968 3.434460 4.597418 5.572462 6.946273 8.053433 5.092623 9.408001 5.017273 5.324676 10.576798 6.409843 2.171850 5.193847 5.496007 5.436450 7.649082 1.106795 5.866264 6.967385 7.376807 8.267136 7.888017 9.412390 9.728897 5.217715 5.754569 11.521453 10.783170 10.493075 5.712955 6.833211 2.534821 2.553990 5.534397 6.036172 5.939359 8.213503 8.381294 7.509090 0.000000 3.507238 5.121214 2.775284 3.487741 4.094290 5.408179 6.444727 3.412013 7.777044 3.226818 3.798000 8.916829 5.792803 2.180781 3.476147 4.017021 3.872317 7.161583 1.103674 4.565283 5.365279 5.992593 6.764713 6.199485 7.734724 8.191500 3.507405 4.425934 9.851978 9.193235 8.782490 5.349469 6.043797 3.110238 2.518490 3.923731 4.758303 4.539747 7.837062 7.713813 7.194300 1.793126 0.000000 4.119804 5.439581 2.697322 4.658414 4.596323 6.110930 7.003509 4.071907 8.470701 4.426920 3.961399 9.497439 5.650001 2.179670 4.671277 4.238146 4.589662 7.047256 1.103655 4.642301 6.367008 6.605325 7.044694 6.800502 8.644901 8.837456 4.929532 4.189166 10.511280 9.572965 9.390460 4.953415 5.817285 2.552115 3.105575 5.330658 4.647669 5.207605 7.494644 7.771629 7.157795 1.793766 1.790762 0.000000 0.3146706 0.2811949 0.1717243 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= 240 240 240 240 240 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 69851 LenC2= 12661 LenP2D= 38755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1151.66503218584 -1151.62749973634 0.037532449492 -1152.05879076380 -0.431291027456 -1150.51680487029 1.541985893514 -1152.18413122146 -1.667326351178 -1152.30642621654 -0.122294995077 -1152.30679614808 -0.000369931536 -1152.30724044250 -0.000444294419 -1152.30729150727 -0.000051064778 -1152.30729651774 -0.000005010465 -1152.30739044287 -0.000093925134 -1152.30738997757 0.000000465302 -1152.30739090361 -0.000000926041 -1152.30739100919 -0.000000105581 -1152.30739103168 -0.000000022492 -1152.30739103256 -0.000000000878 -1152.30739103265 -0.000000000084 -1152.30739103266 -0.000000000014 -1152.30739103 18 1.149034464885e+03 -6.126517291647e+03 2.112830799640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37506560e-01 4.36221424e-01 1.69956422e+00 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 15 8 8 8 6 6 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 1 0.062891019 -0.005022402 0.039583593 -0.026020776 0.057443610 -0.020037775 -0.008161329 -0.031872631 0.052474754 0.003587246 -0.024793371 -0.112382183 0.022811756 -0.005724680 0.012309786 -0.011114468 0.010665773 0.004914529 -0.000565240 0.004634976 -0.006516160 -0.019848282 0.029822186 -0.003712114 -0.000652796 -0.001209807 0.003218926 0.013870694 -0.013926592 -0.015760122 -0.002449713 -0.012982652 0.013407014 0.004729453 0.003831142 -0.000926708 -0.011682464 0.020937827 0.023943928 -0.027160577 -0.012184109 -0.006596697 0.007134372 -0.004035270 -0.006506642 -0.003586996 -0.008325495 0.009326379 0.006694272 -0.012513675 0.000187165 -0.002245237 0.003822394 -0.006305031 0.003455823 -0.001672532 0.005377020 -0.003678897 0.002430590 0.005467805 0.001960070 -0.005009852 -0.005264246 -0.002419070 0.008504203 -0.000342390 -0.001996372 0.001539743 0.007835710 0.001620230 -0.007824255 -0.000048326 0.000474830 -0.001458181 -0.007948494 -0.004841890 0.006377596 -0.002261020 -0.002023912 0.008129453 -0.002084234 -0.005153534 0.003520544 0.002665413 0.006103510 0.004973152 -0.000770639 -0.000768769 0.001563255 0.007168068 0.004471103 -0.005743110 0.001357262 -0.004249879 -0.006803921 0.006106743 0.009315806 -0.002370394 0.007277391 -0.007188451 0.008036922 -0.002290215 -0.001756628 -0.002387914 -0.008560588 0.004566655 -0.001593285 -0.004605607 -0.001444396 -0.004779050 0.004738864 0.003054138 -0.006173082 0.000259501 -0.001147542 0.002008628 0.006751792 0.004500137 0.003678050 -0.001586293 -0.005697633 -0.000151044 -0.002135638 -0.006528561 -0.001377077 -0.002031451 0.002574950 -0.005358293 -0.001438584 -0.001432653 0.003372631 0.005739513 0.112382183 0.016198731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1152.36125463719 -1152.36126607119 -0.000011433997 -1152.36126589231 0.000000178879 -1152.36126612230 -0.000000229992 -1152.36126613221 -0.000000009905 -1152.36126613563 -0.000000003427 -1152.36126613616 -0.000000000524 -1152.36126613618 -0.000000000027 -1152.36126613618 0.000000000000 -1152.36126614 9 1.147027283626e+03 -6.038126387680e+03 2.070209358423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.476302 -18.778711 -18.776651 -18.731003 -9.954058 -9.948575 -9.936433 -9.923549 -9.910390 -9.909989 -9.909545 -9.908551 -9.904731 -9.903865 -9.892733 -9.891288 -9.890872 -9.882908 -9.881078 -6.447356 -4.664635 -4.663975 -4.661368 -0.948681 -0.913128 -0.864003 -0.785494 -0.741940 -0.706578 -0.689285 -0.678586 -0.677211 -0.664227 -0.623824 -0.575717 -0.562591 -0.556558 -0.548976 -0.531736 -0.516089 -0.501635 -0.464198 -0.453169 -0.436098 -0.429978 -0.418060 -0.412602 -0.407495 -0.400429 -0.383800 -0.377693 -0.376709 -0.374299 -0.365260 -0.357913 -0.352508 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103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74231 1.22719 0.95584 1.02464 1.03453 0.33573 1.83018 1.82655 1.83134 0.16545 0.16638 0.16447 0.56463 0.51666 0.58360 0.35024 0.28881 0.10417 1.13246 0.85934 0.93785 0.96911 1.26127 1.04607 1.08243 0.48662 0.37291 0.35714 1.13243 0.85940 0.93478 0.96060 1.11555 1.14362 1.13738 0.37872 0.41039 0.46023 1.13271 0.85905 0.96379 1.01502 1.19718 1.16134 0.95653 0.50907 0.47965 0.35391 1.17431 0.81391 0.69788 0.86192 0.83798 0.88830 0.90937 0.13283 0.13927 0.31850 1.17430 0.81416 0.72147 0.63776 0.85866 0.89515 0.90187 0.03789 0.14280 0.13784 1.17431 0.81421 0.72407 0.61967 0.86264 0.90790 0.88288 0.06831 0.14954 0.13656 1.17440 0.81396 0.75296 0.39000 0.78298 0.87381 0.92488 0.16708 -0.15751 -0.29645 1.17430 0.81428 0.72418 0.61065 0.86329 0.89646 0.89093 0.06404 0.16105 0.15317 1.17438 0.81400 0.75168 0.56736 0.76977 0.90545 0.93934 0.20221 0.07319 0.17952 1.17440 0.81403 0.75321 0.55714 0.77905 0.90507 0.92519 0.22946 0.12794 0.17785 1.17426 0.81436 0.72477 0.68613 0.88262 0.91781 0.89950 0.16682 0.23175 0.20002 1.17445 0.81425 0.74908 0.60213 0.92203 0.90257 0.74305 0.15430 0.08676 0.07203 1.17446 0.81424 0.75031 0.60372 0.82170 0.80704 0.93538 0.11590 0.04904 0.16905 1.17442 0.81412 0.75473 0.53511 0.76820 0.90368 0.93204 0.22630 0.05273 0.08596 1.17442 0.81414 0.75533 0.52277 0.77162 0.89932 0.93295 0.22088 0.04245 0.09135 1.17442 0.81416 0.75521 0.53779 0.77259 0.91849 0.90989 0.23599 0.15262 -0.02906 1.17423 0.81436 0.72743 0.67658 0.92423 0.86635 0.92416 0.21981 0.12501 0.20486 1.17424 0.81438 0.72895 0.67259 0.92339 0.86117 0.93063 0.20940 0.10603 0.22174 0.50945 0.21122 0.51173 0.25903 0.51047 0.26555 0.51301 0.30897 0.51280 0.27025 0.51371 0.28540 0.51394 0.29025 0.51108 0.20982 0.51642 0.25260 0.51120 0.27098 0.51100 0.28053 0.51069 0.27614 0.51263 0.25342 0.51671 0.28875 0.51615 0.26947 0.51048 0.24957 0.51569 0.25493 0.51602 0.25762 0.51578 0.25473 0.50724 0.28866 0.50868 0.26242 0.50809 0.25602 0.50697 0.28777 0.50812 0.24461 0.50866 0.26662 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 39 40 41 42 43 44 P O O O C C 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 H 1.287286 -0.505196 -0.533093 -0.628256 -0.774268 -0.321905 -0.340090 0.573892 -0.352354 -0.376911 -0.443346 -0.698026 -0.220653 -0.240853 -0.247269 -0.225236 -0.242107 -0.657033 -0.642528 0.279334 0.229234 0.223977 0.178015 0.216953 0.200887 0.195817 0.279107 0.230974 0.217821 0.208473 0.213167 0.233950 0.194540 0.214388 0.239947 0.229375 0.226364 0.229495 0.204093 0.228898 0.235892 0.205259 0.247272 0.224713 0.00000 1.73185036e-01 -1.40744092e-01 1.52747729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4402 -0.3577 3.8825 3.9237 -117.4950 -112.9191 -128.5537 -0.1999 -6.9266 6.3421 2.1609 6.7368 -8.8977 -0.1999 -6.9266 6.3421 -0.1431 -82.5298 13.7126 18.3525 -24.5317 -4.6303 38.2675 -34.9089 7.6452 -16.3436 -4257.0883 -3761.1814 -796.7106 28.9569 -180.1201 -119.1475 -0.3700 -197.6098 -26.2207 -1307.1823 -890.4688 -751.0830 19.1300 -79.8900 -19.7813 0 -1152.3612661 2.694E-9 9.52E-6 1.6066077,5.0086475,-6.6152552,-0.1486438,-5.1497332,4.7151833 C01 [X(C15H25O3P1)] 0.173185 -0.1407441 1.5274773 @ 0.000029216 0.000043099 -0.000019973 0.000002760 -0.000045359 -0.000003100 -0.000013157 0.000007947 0.000037193 0.000003721 0.000001660 0.000005772 -0.000024410 0.000008023 -0.000019839 -0.000001229 0.000002824 0.000009988 -0.000006997 0.000002600 -0.000000977 0.000009129 -0.000008561 0.000009382 -0.000005053 0.000001523 -0.000002864 0.000002617 -0.000001150 0.000001922 -0.000003028 0.000001169 -0.000000308 0.000000242 0.000003481 0.000002828 0.000005685 0.000005061 -0.000006439 -0.000010614 -0.000030702 -0.000020799 0.000004526 0.000004429 0.000003909 0.000004353 0.000001963 0.000004611 -0.000001452 0.000000264 0.000008545 -0.000005045 -0.000002668 -0.000006609 -0.000005627 0.000009437 -0.000002765 0.000007244 -0.000000922 0.000000939 0.000000409 0.000001193 0.000004731 0.000002426 0.000004015 -0.000007051 -0.000003366 0.000003401 -0.000001112 -0.000000054 0.000000380 0.000001369 -0.000000357 0.000002481 0.000000703 -0.000001344 0.000000778 -0.000001559 0.000003455 -0.000002662 0.000004594 0.000000225 0.000003572 0.000001901 -0.000004340 0.000004401 0.000001394 -0.000003346 0.000005806 0.000000384 -0.000002589 0.000005122 0.000002293 -0.000002738 -0.000002433 -0.000007810 -0.000004371 -0.000001855 -0.000005614 0.000015499 0.000002101 0.000001600 -0.000002082 -0.000010612 0.000002642 0.000003688 -0.000002228 0.000006646 0.000001637 0.000004545 0.000005960 0.000004054 0.000002242 0.000007170 -0.000004635 -0.000000312 -0.000009775 -0.000003267 -0.000002527 -0.000007125 -0.000003450 -0.000003163 -0.000006837 0.000005628 -0.000007689 0.000000401 0.000008494 -0.000009058 -0.000001498 -0.000002453 -0.000001613 0.000005178 259.13246099999986 AuxInfo=1/0/N:12,18,19,9,13,14,7,17,15,16,10,11,6,8,5,4,2,3,1/E:(2,3)(5,6)(9,10)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.1,19.4/rA:44P4OOO1CCCC3CC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s5;s7;s8;s8;s9;s2;s3;s10;s11;s15s16;s13;s14;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000099790 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H25O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.13246099999986 0 1 AuxInfo=1/0/N:12,18,19,9,13,14,7,17,15,16,10,11,6,8,5,4,2,3,1/E:(2,3)(5,6)(9,10)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.1,19.4/rA:44P4OOO1CCCC3CC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s5;s7;s8;s8;s9;s2;s3;s10;s11;s15s16;s13;s14;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29156.inp" -scrdir="/scratch/" chk=000099790-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 000099790 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 31 16 16 16 12 12 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 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1 0 0 0 0 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 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 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| 0.000218 0.000061 0.093148 0.026023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.5284809736 248 568 248 77 77 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 44 44 44 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 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:12,18,19,9,13,14,7,17,15,16,10,11,6,8,5,4,2,3,1/E:(2,3)(5,6)(9,10)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.1,19.4/rA:44P4OOO1CCCC3CC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s5;s7;s8;s8;s9;s2;s3;s10;s11;s15s16;s13;s14;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.747324 0.000000 1.743417 2.752403 0.000000 1.592663 2.753661 2.818985 0.000000 1.899346 2.898820 2.848090 2.984529 0.000000 2.815580 3.268199 4.209274 3.483981 1.554089 0.000000 4.233674 4.605346 5.390430 4.983846 2.573736 1.545470 0.000000 2.815897 4.242369 3.290414 3.478181 1.521901 2.584025 3.161759 0.000000 5.370764 5.492149 6.726627 5.885140 3.953868 2.567705 1.545837 4.570333 0.000000 3.317652 4.913151 3.964828 3.298857 2.558871 3.196325 3.877998 1.420842 5.019194 0.000000 3.906008 5.220208 3.857836 4.760932 2.549195 3.650809 3.771716 1.417158 5.250863 2.444670 0.000000 6.742853 6.874316 7.952273 7.346408 5.146225 3.948750 2.572496 5.558971 1.543772 6.060644 5.932261 0.000000 2.812063 1.489034 3.074839 4.103900 3.567151 4.096473 5.135552 4.913530 6.094790 5.864720 5.569692 7.299865 0.000000 2.788755 3.849435 1.494879 3.147705 4.111125 5.435822 6.682512 4.214167 7.990421 4.504550 4.742320 9.253812 4.273839 0.000000 4.616862 6.271256 4.960912 4.493292 3.855132 4.500751 4.913336 2.457097 5.996815 1.411822 2.819609 6.827272 7.160295 5.250093 0.000000 5.060071 6.517919 4.880489 5.657900 3.852422 4.836446 4.831409 2.459980 6.192711 2.826970 1.413182 6.713624 6.924126 5.460114 2.444428 0.000000 5.356040 6.970942 5.360960 5.551499 4.366481 5.186309 5.323215 2.844937 6.525366 2.452870 2.448741 7.128299 7.625682 5.692412 1.414934 1.413756 0.000000 4.076280 2.412466 4.466688 5.092178 4.914560 5.124205 6.113422 6.336814 6.801027 7.214077 7.053145 7.991662 1.527022 5.482433 8.554640 8.422431 9.096882 0.000000 3.685260 5.078521 2.473601 3.895854 4.503203 5.919192 6.991157 4.064272 8.373619 4.160019 4.314699 9.523055 5.529475 1.529391 4.504333 4.652594 4.745694 6.857818 0.000000 2.422525 2.988833 2.886232 3.821734 1.107168 2.185610 2.791204 2.159311 4.238320 3.459695 2.613364 5.254462 3.161735 4.313454 4.615927 4.024615 4.846304 4.557250 4.765792 0.000000 3.052790 3.720400 4.599759 3.178787 2.187035 1.107186 2.182925 2.808721 2.792790 2.889420 4.065118 4.237916 4.817308 5.614414 4.163173 5.052609 5.095794 5.777479 6.020195 3.097776 0.000000 2.873657 2.695255 4.358038 3.604177 2.186233 1.108135 2.181422 3.518045 2.805473 4.161821 4.559593 4.239662 3.487763 5.630970 5.519624 5.827653 6.233270 4.274731 6.368676 2.543364 1.776557 0.000000 4.489988 4.648657 5.411436 5.523288 2.811020 2.183570 1.110736 3.534169 2.180364 4.542330 3.843167 2.797448 4.847393 6.810291 5.553997 5.000087 5.751840 5.808725 7.171359 2.571008 3.099007 2.528554 0.000000 4.601658 5.309966 5.594978 5.256415 2.797908 2.184578 1.107922 2.805139 2.180179 3.399689 3.207368 2.804029 5.873683 6.784333 4.190161 4.037063 4.467456 6.990900 6.846862 3.102061 2.547847 3.097981 1.777949 0.000000 5.496089 5.777089 6.971840 5.707310 4.235483 2.794191 2.177150 4.686625 1.108837 4.813664 5.530067 2.181633 6.605336 8.106095 5.728506 6.342913 6.432531 7.315016 8.434225 4.766912 2.561120 3.136919 3.093150 2.528410 0.000000 5.397030 5.168941 6.822346 5.944949 4.242221 2.788405 2.181207 5.155792 1.109163 5.675622 5.924749 2.182145 5.708507 8.123669 6.788525 6.999019 7.384036 6.190094 8.696886 4.440812 3.101232 2.568182 2.538467 3.094967 1.774509 0.000000 3.094102 4.611675 4.089890 2.627056 2.765474 3.082529 4.035950 2.181918 4.963688 1.095957 3.438440 6.174200 5.776617 4.546358 2.177611 3.922632 3.444664 6.996264 4.436784 3.826711 2.466550 3.906504 4.838022 3.767072 4.594112 5.500451 0.000000 4.145926 5.181464 3.919804 5.283719 2.747969 3.867989 3.835702 2.177540 5.354721 3.438945 1.096843 5.927091 5.237863 4.976291 3.916434 2.177260 3.441072 6.702657 4.712533 2.345712 4.532285 4.621264 3.585757 3.435176 5.837798 5.932830 4.345239 0.000000 7.569410 7.594593 8.879803 8.057724 6.085296 4.765021 3.536121 6.542680 2.202955 6.932638 6.993558 1.105407 8.065576 10.165419 7.690649 7.745388 8.070837 8.617127 10.482257 6.247235 4.919073 4.928568 3.815651 3.818057 2.527737 2.530049 6.936453 7.023125 0.000000 6.943177 6.934154 8.007373 7.755097 5.310095 4.273975 2.842103 5.822625 2.198575 6.545198 6.025063 1.106528 7.131767 9.387180 7.341361 6.881869 7.496328 7.785726 9.699258 5.184303 4.804220 4.456750 2.613339 3.172544 3.108380 2.547829 6.760961 5.816947 1.787099 0.000000 7.018185 7.399275 8.132621 7.570977 5.301441 4.275362 2.836101 5.405130 2.197804 5.805381 5.630591 1.106321 7.870086 9.368570 6.363893 6.204615 6.550837 8.710628 9.459319 5.464522 4.470516 4.807390 3.154935 2.615090 2.548271 3.108296 6.039092 5.715012 1.787035 1.785968 0.000000 2.965757 2.127307 2.580807 4.268878 3.914053 4.774618 5.829148 5.042066 6.939247 5.998254 5.549886 8.118184 1.105744 3.618917 7.189968 6.824190 7.556507 2.195986 4.900014 3.456266 5.465844 4.348545 5.520585 6.430236 7.433469 6.659554 6.003472 5.191124 8.949667 7.934413 8.595576 0.000000 3.132688 2.133075 3.418615 4.591051 3.246614 3.716276 4.474626 4.607892 5.478354 5.734306 5.096724 6.540542 1.110066 4.802655 7.000549 6.491857 7.330726 2.187748 5.859057 2.578382 4.622681 3.172720 4.002400 5.220983 6.133060 5.134790 5.793639 4.617037 7.351146 6.260234 7.104545 1.800333 0.000000 3.555797 4.232222 2.071650 4.057366 4.905939 6.240514 7.460047 5.132717 8.780272 5.556492 5.519456 10.023446 4.340457 1.103794 6.285966 6.257816 6.614262 5.411784 2.195697 4.914604 6.523886 6.318138 7.464942 7.627162 8.978134 8.837083 5.629010 5.583958 10.944301 10.067743 10.189223 3.474456 4.945900 0.000000 2.770810 3.776681 2.133540 2.587657 4.379247 5.494315 6.876277 4.567316 8.051997 4.601092 5.348191 9.412582 4.494053 1.106485 5.406915 6.059619 6.090003 5.538377 2.189600 4.785670 5.491758 5.618947 7.140862 7.033628 8.045045 8.132703 4.382843 5.710309 10.250744 9.645472 9.568233 3.997537 5.171374 1.805449 0.000000 5.282232 6.945842 5.710208 4.842677 4.731027 5.218864 5.684337 3.447267 6.599780 2.173845 3.915477 7.444099 7.959685 5.807638 1.095903 3.438422 2.179701 9.300202 5.014379 5.585997 4.683263 6.205110 6.435228 4.971012 6.165950 7.394302 2.502346 5.012285 8.215891 8.068355 6.949354 8.001238 7.886461 6.870680 5.802253 0.000000 5.960503 7.337727 5.587288 6.669173 4.725256 5.724755 5.553318 3.449722 6.908741 3.922825 2.177267 7.251910 7.578251 6.145480 3.439556 1.095865 2.180142 9.082022 5.254067 4.700996 6.039239 6.684060 5.564413 4.735316 7.150966 7.730408 5.018453 2.503917 8.300686 7.306642 6.682061 7.409963 7.068975 6.828239 6.856559 4.346905 0.000000 6.403292 8.043549 6.321643 6.507516 5.462220 6.245070 6.301914 3.940720 7.432753 3.445684 3.442733 7.924046 8.693239 6.509163 2.182684 2.181219 1.095784 10.172658 5.399934 5.920893 6.102727 7.305248 6.732819 5.378483 7.291307 8.342454 4.349401 4.347054 8.834390 8.312143 7.245572 8.580626 8.401323 7.401304 6.903776 2.513719 2.514249 0.000000 4.946593 3.390070 5.073903 6.083347 5.634055 5.918460 6.747613 7.021836 7.458093 8.016660 7.570368 8.520998 2.172052 6.088437 9.319317 8.941365 9.737823 1.106158 7.433183 5.094751 6.675240 5.099034 6.283047 7.617710 8.080663 6.834088 7.899880 7.078939 9.159347 8.182412 9.253527 2.548175 2.535138 5.865700 6.279013 10.125707 9.499350 10.801937 0.000000 4.378201 2.656766 5.118613 5.283277 4.998612 4.865869 5.762890 6.497529 6.220495 7.329069 7.301622 7.396278 2.177057 6.215265 8.713947 8.693570 9.326580 1.103308 7.544457 4.723041 5.485027 3.875934 5.501318 6.738545 6.728284 5.482745 7.037590 6.987536 7.916453 7.213975 8.205230 3.109494 2.533178 6.285550 6.186230 9.430881 9.395569 10.418633 1.794699 0.000000 4.268400 2.656825 4.610368 5.017168 5.458982 5.716172 6.866164 6.817336 7.535864 7.544709 7.628603 8.817574 2.172357 5.365791 8.874763 8.949345 9.511855 1.102935 6.838139 5.254632 6.215475 4.884530 6.683537 7.713180 7.930628 6.926692 7.219654 7.381151 9.414364 8.700239 9.522180 2.536922 3.101903 5.219507 5.258883 9.536153 9.658776 10.570961 1.795232 1.787991 0.000000 4.622270 5.947968 3.434459 4.597418 5.572462 6.946273 8.053434 5.092623 9.408002 5.017273 5.324676 10.576798 6.409843 2.171850 5.193847 5.496007 5.436451 7.649082 1.106795 5.866263 6.967385 7.376807 8.267135 7.888018 9.412390 9.728897 5.217715 5.754569 11.521453 10.783170 10.493074 5.712955 6.833211 2.534821 2.553990 5.534397 6.036173 5.939360 8.213503 8.381294 7.509090 0.000000 3.507238 5.121214 2.775283 3.487741 4.094291 5.408180 6.444727 3.412013 7.777045 3.226818 3.798000 8.916830 5.792803 2.180781 3.476147 4.017021 3.872318 7.161583 1.103674 4.565283 5.365279 5.992593 6.764712 6.199486 7.734724 8.191501 3.507405 4.425934 9.851978 9.193235 8.782490 5.349469 6.043797 3.110238 2.518490 3.923731 4.758304 4.539747 7.837062 7.713812 7.194300 1.793126 0.000000 4.119804 5.439582 2.697322 4.658414 4.596323 6.110930 7.003509 4.071907 8.470701 4.426920 3.961399 9.497439 5.650001 2.179669 4.671277 4.238145 4.589663 7.047257 1.103655 4.642300 6.367008 6.605325 7.044694 6.800502 8.644901 8.837456 4.929531 4.189166 10.511280 9.572965 9.390459 4.953416 5.817285 2.552116 3.105575 5.330657 4.647669 5.207604 7.494645 7.771629 7.157795 1.793766 1.790761 0.000000 C15H25O3P 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 0 0 0 0 0 0 259.13246099999986 AuxInfo=1/0/N:12,18,19,9,13,14,7,17,15,16,10,11,6,8,5,4,2,3,1/E:(2,3)(5,6)(9,10)(11,12)(17,18)/CRV:8.3,9.3,10.3,11.3,12.3,14.3,16.1,19.4/rA:44P4OOO1CCCC3CC3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s5;s7;s8;s8;s9;s2;s3;s10;s11;s15s16;s13;s14;s5;s6;s6;s7;s7;s9;s9;s10;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3146706 0.2811949 0.1717243 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= 14196 NPrTT= 69851 LenC2= 12661 LenP2D= 38755. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 9.72D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1151.74018101440 -1151.48362933525 0.256551679151 -1151.91826225678 -0.434632921526 -1150.87293845439 1.045323802386 -1152.32559069062 -1.452652236225 -1152.35277004688 -0.027179356264 -1152.36037557584 -0.007605528954 -1152.36114180515 -0.000766229316 -1152.36120488556 -0.000063080409 -1152.36120956531 -0.000004679748 -1152.36122211698 -0.000012551669 -1152.36122125009 0.000000866890 -1152.36122275533 -0.000001505241 -1152.36122284548 -0.000000090153 -1152.36122296006 -0.000000114579 -1152.36122296487 -0.000000004812 -1152.36122296508 -0.000000000210 -1152.36122296511 -0.000000000025 -1152.36122296512 -0.000000000016 -1152.36122297 19 1.147027485928e+03 -6.038126801670e+03 2.070209611803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410959. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 2.97D+02 7.06D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 8.71D+01 1.34D+00. 132 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 2.13D-01 4.81D-02. 132 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.67D-05 5.04D-04. 68 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 5.03D-09 7.90D-06. 6 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 6.02D-13 7.10D-08. 1 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.61D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.359 12.026 229.420 -1.487 2.809 168.885 257.995 32.611 372.644 -5.253 9.295 369.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4051.200S 2017-06-27T23:53:00.000+02:00 -76.47630 -18.77871 -18.77666 -18.73098 -9.95406 -9.94858 -9.93643 -9.92355 -9.91039 -9.90999 -9.90954 -9.90854 -9.90473 -9.90386 -9.89272 -9.89128 -9.89087 -9.88291 -9.88108 -6.44735 -4.66463 -4.66397 -4.66137 -0.94868 -0.91313 -0.86400 -0.78549 -0.74193 -0.70657 -0.68929 -0.67859 -0.67721 -0.66422 -0.62382 -0.57572 -0.56259 -0.55656 -0.54897 -0.53174 -0.51608 -0.50163 -0.46419 -0.45317 -0.43610 -0.42998 -0.41806 -0.41260 -0.40749 -0.40043 -0.38380 -0.37769 -0.37670 -0.37430 -0.36526 -0.35791 -0.35251 -0.34995 -0.34271 -0.33444 -0.32619 -0.32350 -0.32030 -0.31528 -0.31064 -0.30243 -0.29861 -0.29115 -0.28880 -0.28511 -0.27931 -0.27516 -0.24240 -0.24022 -0.23154 -0.22964 -0.22358 -0.21640 -0.05124 -0.04162 -0.01949 0.01516 0.03802 0.06689 0.07185 0.08132 0.08852 0.09496 0.09527 0.10014 0.10216 0.11670 0.11727 0.12008 0.12242 0.12891 0.13390 0.13788 0.14228 0.14983 0.15386 0.15650 0.16492 0.16784 0.16927 0.17401 0.17693 0.17933 0.18266 0.18612 0.19091 0.19246 0.19502 0.19946 0.20085 0.20365 0.21146 0.22181 0.23240 0.23705 0.24161 0.24710 0.26106 0.26439 0.27036 0.27324 0.27491 0.27785 0.27945 0.28212 0.28769 0.30212 0.30744 0.31071 0.32097 0.32463 0.33232 0.33775 0.34782 0.35203 0.35882 0.36194 0.36307 0.36995 0.37826 0.38972 0.40225 0.40857 0.41636 0.42033 0.43070 0.44247 0.45359 0.46135 0.46199 0.47179 0.47861 0.48931 0.49348 0.50656 0.51860 0.52950 0.53334 0.56297 0.57548 0.59185 0.60791 0.62445 0.62938 0.64275 0.66832 0.68004 0.69843 0.70246 0.73577 0.77316 0.79799 0.81220 0.82807 0.83295 0.85136 0.85700 0.87723 0.88826 0.89518 0.90746 0.91416 0.93428 0.94349 0.94787 0.96479 0.97545 0.99270 0.99647 1.01211 1.01409 1.03514 1.05022 1.05421 1.07043 1.07639 1.07932 1.08221 1.09229 1.09949 1.11007 1.11501 1.12783 1.13830 1.14280 1.16058 1.18807 1.19187 1.20473 1.22211 1.23595 1.26932 1.28565 1.29857 1.34931 1.37310 1.47349 1.51552 1.54123 1.60695 1.75486 4.70898 4.77212 4.82262 6.35729 22.32935 22.48176 22.49049 22.51588 22.54662 22.55677 22.60776 22.62020 22.63022 22.63749 22.66241 22.67778 22.68259 22.69424 22.77724 41.46265 41.51521 41.55166 166.73403 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 39 40 41 42 43 44 P O O O C C 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 H 1.287667 -0.505327 -0.533181 -0.628299 -0.774606 -0.321830 -0.339987 0.573786 -0.352448 -0.376840 -0.443271 -0.697963 -0.220553 -0.240747 -0.247361 -0.225189 -0.242154 -0.657001 -0.642523 0.279421 0.229218 0.223985 0.178000 0.216945 0.200906 0.195831 0.279056 0.230989 0.217810 0.208461 0.213156 0.233868 0.194525 0.214366 0.239911 0.229390 0.226331 0.229526 0.204097 0.228900 0.235890 0.205248 0.247288 0.224709 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 16 17 18 19 P O O O C C C C C C C C C C C C C C C 1.287667 -0.505327 -0.533181 -0.628299 -0.495185 0.131373 0.054958 0.573786 0.044289 -0.097784 -0.212282 -0.058536 0.207840 0.213529 -0.017971 0.001142 -0.012627 0.011886 0.034722 0.00000 2.95428417e-01 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