Gaussian 09 GINC-KIMIK2098 CBGUSER 000110448 EM64L-G09RevD.01 9-Aug-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:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12181.inp" -scrdir="/scratch/" chk=000110448.chk nprocshared=8 mem=21GB #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 000110448 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 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 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 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 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 (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 1 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 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 11 13 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 35 36 37 14 38 39 40 41 42 1.4209 1.4213 1.5322 1.5304 1.0969 1.0969 1.5323 1.0974 1.0974 1.5326 1.097 1.0967 1.5315 1.0975 1.0973 1.5318 1.0976 1.0975 1.5273 1.097 1.0969 1.5288 1.0969 1.0971 1.5228 1.097 1.0971 1.5212 1.0961 1.096 1.0963 1.0963 1.0948 1.0944 1.0946 1.5139 1.0958 1.0958 1.0951 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 35 35 36 1 1 1 14 14 38 13 13 13 40 40 41 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 111.5503 113.2723 109.1723 108.8557 109.0887 109.4604 106.7863 115.6888 108.6056 108.8221 108.6692 108.3249 106.3361 113.2885 109.0656 109.4776 108.8079 109.203 106.7906 115.7737 108.2524 108.7075 108.5649 108.828 106.3099 115.7818 108.7309 108.4561 108.3588 108.7917 106.3196 113.4754 108.7838 108.9441 109.5284 109.1472 106.7412 113.471 108.8981 108.8497 109.4513 109.2271 106.7216 111.485 110.2006 110.1947 109.3714 109.5249 105.9074 111.3832 109.8006 109.7778 109.271 109.2518 107.2621 108.8659 109.5657 109.5127 110.0409 110.0293 108.8143 110.9971 110.2396 111.0031 108.0831 108.3264 108.0863 109.008 109.7708 109.7701 109.6682 109.6614 108.951 110.6176 110.6207 110.9488 106.8936 108.8209 108.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 11 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 38 38 38 39 39 39 1 1 1 1 1 1 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 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 13 13 13 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 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 33 34 14 38 39 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 42 179.9979 59.6143 -59.6648 -179.9943 59.8663 -59.8637 -176.6851 60.8533 -54.5063 -54.9197 -177.3813 67.2591 61.3019 -61.1598 -176.5194 -176.7702 -55.4297 61.085 61.4176 -177.2419 -60.7272 -55.0954 66.2451 -177.2402 -177.6602 -55.5517 59.5283 -55.2324 66.8762 -178.0438 59.8968 -177.9946 -62.9146 176.2778 54.0603 -61.1513 54.7925 -67.425 177.3634 -61.4245 176.3581 61.1464 176.4477 -61.3676 54.6352 54.5055 176.6902 -67.307 -60.8044 61.3803 177.3831 177.6651 -60.1688 55.8216 -59.9201 62.2459 178.2364 55.2719 177.4379 -66.5716 178.3301 56.6857 -59.8346 56.5597 -65.0847 178.395 -59.9707 178.3849 61.8646 179.7024 -59.1207 58.5651 57.8441 179.021 -63.2932 -58.6646 62.5122 -179.8019 179.3599 -60.5501 59.342 -58.5161 61.5739 -178.534 57.1379 177.2278 -62.8801 -60.2765 179.9966 60.2618 178.238 58.511 -61.2237 61.1675 -58.5594 -178.2941 -59.1269 59.1221 -179.9987 61.0757 179.3248 -59.7961 -179.3246 -61.0755 59.8036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7481 LenP2D= 23495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.20D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00271 0.00337 0.00342 0.00343 0.00350 0.00363 0.00384 0.00393 0.00461 0.00486 0.00582 0.01409 0.01415 0.03437 0.03439 0.03443 0.03448 0.03454 0.03476 0.03515 0.03543 0.03603 0.04775 0.04795 0.04797 0.04800 0.04808 0.04812 0.04837 0.04867 0.04877 0.05340 0.05425 0.05480 0.05532 0.05615 0.05745 0.05812 0.05872 0.08371 0.08406 0.08434 0.08442 0.08450 0.08456 0.08460 0.08468 0.08471 0.11052 0.11244 0.12197 0.12250 0.12275 0.12279 0.12289 0.12292 0.12296 0.12301 0.12303 0.13634 0.13653 0.15926 0.16000 0.16000 0.16006 0.16090 0.16178 0.20742 0.21703 0.21904 0.21906 0.21909 0.21910 0.21911 0.21945 0.21989 0.22213 0.23560 0.24400 0.29203 0.29208 0.29250 0.29256 0.29333 0.29397 0.29550 0.29965 0.30177 0.30452 0.30859 0.33017 0.33918 0.33951 0.33966 0.33970 0.33974 0.33986 0.34005 0.34012 0.34018 0.34023 0.34025 0.34028 0.34034 0.34044 0.34055 0.34089 0.34095 0.34118 0.34121 0.34151 0.34169 0.34239 0.34255 0.34277 0.34302 0.34516 0.35515 0.38695 0.42453 RFO step: Lambda=-2.59556901D-07. 1 2 3 0.00152808 0.00000228 0.00000000 0.00000146 0.00000054 0.00000054 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 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 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 2.77318 2.77514 2.92021 2.92040 2.09814 2.09815 2.92007 2.09820 2.09816 2.92050 2.09825 2.09828 2.92036 2.09745 2.09750 2.92053 2.09815 2.09818 2.92093 2.09836 2.09832 2.92152 2.09834 2.09828 2.89420 2.09240 2.09242 2.91797 2.09640 2.09636 2.10717 2.10720 2.09111 2.08939 2.09111 2.88860 2.10555 2.10555 2.08568 2.08567 2.08901 1.96363 1.97828 1.90710 1.90699 1.90690 1.90682 1.85361 1.97773 1.90675 1.90678 1.90725 1.90719 1.85407 1.97909 1.90677 1.90686 1.90672 1.90675 1.85345 1.97619 1.90784 1.90788 1.90672 1.90682 1.85443 1.97814 1.90707 1.90722 1.90678 1.90685 1.85366 1.97068 1.90470 1.90455 1.91248 1.91258 1.85526 1.97859 1.90808 1.90800 1.90579 1.90582 1.85337 1.96410 1.92046 1.92077 1.89630 1.89582 1.86338 1.97235 1.90462 1.90456 1.91237 1.91241 1.85373 1.88419 1.91937 1.91968 1.93065 1.93038 1.87989 1.93645 1.94756 1.93640 1.88163 1.87738 1.88164 1.87876 1.91656 1.91666 1.93680 1.93670 1.87864 1.92647 1.92640 1.93040 1.88837 1.89562 1.89561 -3.14091 1.03441 -1.03318 -3.13847 1.03435 -1.02817 -3.14064 1.01164 -1.00978 -1.00954 -3.14045 1.12132 1.01165 -1.11926 -3.14068 -3.14100 -1.00984 1.01090 1.01097 -3.14105 -1.12031 -1.01000 1.12116 -3.14128 -3.14030 -1.01032 1.01276 -1.00967 1.12031 -3.13979 1.01226 -3.14095 -1.11787 -3.13983 1.01255 -1.00881 1.01217 -1.11865 -3.14000 -1.00848 -3.13930 1.12254 -3.13890 -1.00755 1.01292 1.01369 -3.13815 -1.11768 -1.00818 1.12317 -3.13954 3.14153 -1.01106 1.01096 -1.01068 1.11992 -3.14125 1.01031 3.14090 -1.12027 3.13991 1.02247 -1.02622 1.01294 -1.10450 3.12999 -1.01642 -3.13387 1.10063 3.14012 -1.01078 1.00783 1.00825 3.14053 -1.12404 -1.01127 1.12101 3.13962 3.14133 -1.04105 1.04030 -1.01069 1.09011 -3.11173 1.01010 3.11091 -1.09093 -1.04406 3.14047 1.04182 3.11120 1.01254 -1.08611 1.08383 -1.01483 -3.11347 -1.04245 1.04423 -3.14074 1.05517 -3.14134 -1.04312 -3.14013 -1.05345 1.04477 0.00009 0.00009 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00006 -0.00001 0.00002 -0.00001 0.00001 -0.00007 -0.00007 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00006 -0.00002 -0.00002 -0.00004 -0.00003 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00044 0.00027 0.00050 -0.00044 -0.00033 -0.00032 -0.00039 -0.00028 -0.00027 -0.00027 -0.00016 -0.00015 -0.00056 -0.00034 -0.00054 -0.00036 -0.00014 -0.00035 -0.00059 -0.00036 -0.00057 -0.00053 -0.00068 -0.00058 -0.00066 -0.00082 -0.00072 -0.00067 -0.00082 -0.00072 0.00000 -0.00003 -0.00024 -0.00028 -0.00032 -0.00052 -0.00002 -0.00006 -0.00026 -0.00038 -0.00043 -0.00033 -0.00024 -0.00029 -0.00019 -0.00027 -0.00032 -0.00022 0.00118 0.00123 0.00148 0.00129 0.00134 0.00159 0.00138 0.00143 0.00168 0.00066 0.00043 0.00086 0.00070 0.00047 0.00090 0.00062 0.00039 0.00082 0.00149 0.00125 0.00166 0.00150 0.00126 0.00167 0.00126 0.00103 0.00144 0.00008 0.00015 0.00022 0.00019 0.00025 0.00033 0.00010 0.00017 0.00024 0.00034 0.00008 0.00023 0.00016 -0.00010 0.00005 0.00052 0.00026 0.00041 0.00043 0.00045 0.00002 -0.00007 -0.00008 -0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00010 -0.00009 0.00004 0.00000 -0.00001 0.00004 0.00002 0.00004 -0.00008 -0.00003 -0.00011 -0.00006 -0.00001 0.00010 0.00003 0.00001 -0.00002 -0.00011 -0.00009 -0.00027 -0.00027 -0.00005 0.00004 -0.00005 -0.00001 -0.00029 -0.00028 0.00007 0.00006 -0.00005 0.00000 -0.00018 0.00000 0.00009 -0.00001 0.00014 -0.00003 0.00038 0.00001 -0.00007 -0.00001 -0.00014 -0.00021 -0.00018 0.00013 0.00002 0.00003 -0.00003 0.00004 0.00041 0.00000 -0.00012 -0.00003 -0.00010 -0.00021 0.00041 -0.00002 -0.00019 -0.00003 -0.00010 -0.00010 -0.00002 -0.00010 0.00005 -0.00001 0.00014 -0.00007 -0.00005 -0.00004 -0.00002 0.00008 -0.00003 0.00007 0.00006 0.00006 0.00006 -0.00008 0.00032 -0.00045 -0.00029 0.00012 0.00021 -0.00011 -0.00016 0.00027 0.00013 -0.00024 -0.00024 -0.00025 -0.00009 0.00068 0.00004 -0.00004 0.00004 -0.00009 0.00015 -0.00010 0.00003 -0.00022 -0.00021 -0.00017 -0.00019 0.00075 0.00016 0.00020 0.00031 -0.00058 -0.00007 -0.00004 0.00038 0.00074 0.00021 0.00019 0.00051 -0.00015 -0.00019 -0.00044 -0.00016 -0.00033 -0.00058 -0.00030 -0.00031 -0.00056 -0.00028 -0.00047 -0.00046 -0.00032 -0.00034 -0.00032 -0.00019 -0.00038 -0.00036 -0.00023 -0.00045 -0.00021 -0.00052 -0.00019 0.00006 -0.00026 -0.00052 -0.00028 -0.00059 -0.00071 -0.00093 -0.00069 -0.00079 -0.00101 -0.00077 -0.00083 -0.00106 -0.00081 0.00008 -0.00002 -0.00013 -0.00018 -0.00028 -0.00039 0.00014 0.00004 -0.00007 0.00021 0.00025 0.00030 0.00044 0.00048 0.00053 0.00024 0.00029 0.00034 0.00231 0.00233 0.00281 0.00246 0.00248 0.00296 0.00247 0.00249 0.00297 0.00102 0.00076 0.00127 0.00104 0.00079 0.00129 0.00094 0.00068 0.00119 0.00195 0.00159 0.00222 0.00201 0.00165 0.00228 0.00161 0.00125 0.00188 0.00000 0.00012 0.00024 0.00013 0.00024 0.00037 -0.00004 0.00007 0.00020 0.00053 0.00004 0.00031 0.00018 -0.00031 -0.00004 0.00088 0.00039 0.00067 2.77361 2.77559 2.92023 2.92032 2.09806 2.09806 2.92006 2.09820 2.09818 2.92050 2.09820 2.09818 2.92027 2.09749 2.09750 2.92051 2.09819 2.09820 2.92096 2.09828 2.09829 2.92141 2.09828 2.09827 2.89430 2.09244 2.09244 2.91796 2.09629 2.09627 2.10690 2.10694 2.09106 2.08943 2.09106 2.88859 2.10526 2.10527 2.08575 2.08574 2.08897 1.96363 1.97809 1.90710 1.90709 1.90689 1.90696 1.85358 1.97811 1.90676 1.90671 1.90723 1.90705 1.85386 1.97891 1.90690 1.90688 1.90675 1.90672 1.85349 1.97660 1.90784 1.90777 1.90670 1.90672 1.85423 1.97855 1.90704 1.90703 1.90674 1.90675 1.85356 1.97066 1.90460 1.90460 1.91247 1.91272 1.85519 1.97855 1.90804 1.90798 1.90587 1.90579 1.85344 1.96416 1.92052 1.92083 1.89622 1.89615 1.86293 1.97206 1.90474 1.90478 1.91226 1.91225 1.85400 1.88432 1.91912 1.91944 1.93040 1.93030 1.88057 1.93649 1.94752 1.93644 1.88154 1.87753 1.88154 1.87879 1.91634 1.91645 1.93662 1.93651 1.87939 1.92663 1.92659 1.93071 1.88779 1.89555 1.89556 -3.14054 1.03515 -1.03297 -3.13828 1.03486 -1.02832 -3.14083 1.01120 -1.00994 -1.00987 -3.14103 1.12102 1.01134 -1.11982 -3.14096 -3.14148 -1.01030 1.01058 1.01063 -3.14137 -1.12050 -1.01038 1.12080 -3.14151 -3.14075 -1.01053 1.01224 -1.00985 1.12037 -3.14005 1.01174 -3.14122 -1.11846 -3.14054 1.01161 -1.00950 1.01138 -1.11965 -3.14077 -1.00932 -3.14035 1.12172 -3.13882 -1.00757 1.01279 1.01351 -3.13843 -1.11807 -1.00804 1.12321 -3.13961 -3.14144 -1.01080 1.01126 -1.01024 1.12040 -3.14072 1.01055 3.14119 -1.11993 -3.14096 1.02480 -1.02342 1.01540 -1.10202 3.13295 -1.01395 -3.13137 1.10359 3.14114 -1.01002 1.00910 1.00930 3.14132 -1.12275 -1.01034 1.12169 3.14080 -3.13990 -1.03946 1.04251 -1.00868 1.09176 -3.10945 1.01172 3.11216 -1.08905 -1.04406 3.14058 1.04207 3.11133 1.01278 -1.08574 1.08379 -1.01476 -3.11327 -1.04192 1.04426 -3.14042 1.05535 3.14153 -1.04315 -3.13925 -1.05306 1.04543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000022 0.006164 0.001528 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.929691e-07 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 1 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 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 11 13 3 4 15 16 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 35 36 37 14 38 39 40 41 42 1.4675 1.4685 1.5453 1.5454 1.1103 1.1103 1.5452 1.1103 1.1103 1.5455 1.1103 1.1104 1.5454 1.1099 1.1099 1.5455 1.1103 1.1103 1.5457 1.1104 1.1104 1.546 1.1104 1.1104 1.5315 1.1073 1.1073 1.5441 1.1094 1.1093 1.1151 1.1151 1.1066 1.1057 1.1066 1.5286 1.1142 1.1142 1.1037 1.1037 1.1055 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 11 3 3 3 4 4 15 2 2 2 5 5 17 2 2 2 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 35 35 36 1 1 1 14 14 38 13 13 13 40 40 41 1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 14 38 39 38 39 39 40 41 42 41 42 42 112.5077 113.3468 109.269 109.2625 109.2575 109.2525 106.2041 113.3157 109.2486 109.2503 109.2773 109.2739 106.2303 113.3933 109.2497 109.2553 109.2468 109.2488 106.195 113.2273 109.3112 109.3137 109.2472 109.2526 106.2511 113.3391 109.2669 109.2754 109.2502 109.2545 106.2069 112.9118 109.1311 109.1226 109.5768 109.5825 106.2988 113.3651 109.3249 109.3203 109.1938 109.1956 106.1905 112.5348 110.0341 110.0522 108.6502 108.6227 106.7637 113.0071 109.1266 109.1235 109.5709 109.5733 106.211 107.9561 109.9716 109.9898 110.6179 110.6028 107.7097 110.9501 111.5868 110.9478 107.8095 107.566 107.8098 107.6452 109.811 109.8165 110.9702 110.9646 107.6381 110.3783 110.3743 110.6036 108.1956 108.6112 108.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 13 11 11 11 4 4 4 15 15 15 16 16 16 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 1 1 1 38 38 38 39 39 1 1 1 1 1 1 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 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 11 11 11 13 13 13 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 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 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 33 34 14 38 39 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 40 41 42 40 41 42 40 41 -179.961 59.2672 -59.1967 -179.8211 59.2641 -58.9098 -179.9452 57.9627 -57.8561 -57.8424 -179.9345 64.2466 57.9632 -64.1289 -179.9478 -179.9662 -57.8595 57.9205 57.9245 -179.9688 -64.1888 -57.869 64.2377 -179.9823 -179.9257 -57.8872 58.0269 -57.8496 64.189 -179.8969 57.9984 -179.963 -64.049 -179.8987 58.0146 -57.8003 57.9929 -64.0937 -179.9087 -57.7818 -179.8684 64.3166 -179.8457 -57.7286 58.0361 58.0799 -179.803 -64.0383 -57.7643 64.3528 -179.8825 -180.0035 -57.9294 57.9235 -57.9076 64.1666 -179.9806 57.8864 179.9606 -64.1866 -180.0964 58.583 -58.7983 58.0371 -63.2834 179.3353 -58.2369 -179.5574 63.0613 179.9158 -57.9135 57.7444 57.7687 179.9394 -64.4028 -57.9417 64.229 179.8869 -180.0149 -59.6477 59.6046 -57.9083 62.4589 -178.2887 57.8747 178.2419 -62.5057 -59.82 179.9354 59.6921 178.2586 58.014 -62.2293 62.0991 -58.1455 -178.3888 -59.7278 59.8298 -179.9509 60.4569 180.0145 -59.7662 -179.9161 -60.3585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.544812 0.000000 6.309014 1.532243 0.000000 8.854005 1.530430 2.557929 0.000000 4.952631 2.594420 1.532253 3.950391 0.000000 10.102067 2.558427 3.928936 1.532555 5.152529 0.000000 3.756190 3.975822 2.594981 5.152621 1.531480 6.493710 0.000000 11.434016 3.950980 5.150463 2.595641 6.506409 1.531820 7.744862 0.000000 2.395237 5.149867 3.949610 6.475982 2.557667 7.707574 1.527312 9.049156 0.000000 12.658852 5.116439 6.463455 3.952070 7.710815 2.559121 9.043180 1.528789 10.264760 0.000000 1.420854 6.461986 5.115791 7.673484 3.901833 9.000395 2.520999 10.264849 1.522837 11.554225 0.000000 13.944846 6.431574 7.669455 5.114710 9.008810 3.900758 10.263600 2.519304 11.556962 1.521153 12.783130 0.000000 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5.290807 4.260627 6.698229 2.819328 7.835187 2.188100 9.215352 1.107252 10.398729 2.157834 11.756444 4.019812 4.895368 5.172138 5.470882 4.794720 4.451992 7.049890 6.821087 3.142410 2.588995 7.959438 7.755523 2.544536 3.103227 9.475780 9.305011 0.000000 2.637443 5.293580 4.263654 6.701875 2.821299 7.838342 2.188341 9.219577 1.107263 10.402516 2.157484 11.760690 4.018744 4.895953 5.470850 5.176583 4.456742 4.796602 6.826473 7.052640 2.593755 3.141402 7.761087 7.958821 3.103356 2.543405 9.312509 9.477777 1.777434 0.000000 12.792300 5.282200 6.689740 4.251803 7.825164 2.809654 9.205286 2.178243 10.381289 1.109367 11.726556 2.182347 14.118464 15.172614 5.164568 5.461305 7.041345 6.813228 4.786230 4.443914 7.947696 7.747709 3.133284 2.581187 9.292024 9.461218 3.093565 2.533014 10.336701 10.491527 0.000000 12.793270 5.281609 6.689060 4.250905 7.824980 2.808274 9.204619 2.178186 10.381656 1.109345 11.726836 2.182361 14.119247 15.174529 5.460670 5.164303 6.812952 7.039816 4.443953 4.784462 7.747129 7.948650 2.579801 3.130912 9.458920 9.291808 2.534133 3.093503 10.488890 10.340883 1.774398 0.000000 2.124792 6.696042 5.289941 7.833194 4.258520 9.213825 2.820420 10.395578 2.189003 11.759743 1.115064 12.960115 2.701172 4.093254 6.817026 7.048554 5.472394 5.171332 7.957037 7.753316 4.792768 4.444384 9.474162 9.302524 2.594799 3.153810 10.490715 10.335769 2.523467 3.093161 11.826926 11.961230 0.000000 2.125036 6.697323 5.291451 7.835328 4.259058 9.215541 2.819851 10.398317 2.188825 11.762100 1.115083 12.962944 2.700905 4.095238 7.048464 6.818726 5.173822 5.473695 7.756081 7.959419 4.446979 4.790990 9.304963 9.473951 3.150574 2.595954 10.340437 10.492551 3.093301 2.523155 11.963258 11.828922 1.800901 0.000000 14.191149 6.724557 7.861291 5.317357 9.241640 4.283928 10.422213 2.843676 11.782105 2.197889 12.970312 1.106569 15.406266 16.606389 7.074748 6.847284 7.782585 7.982485 5.200322 5.495851 9.332420 9.500581 4.472245 4.815018 10.509605 10.360461 2.615983 3.166525 11.998491 11.869964 3.108457 2.547992 13.076872 12.956387 0.000000 14.946269 7.363647 8.673135 6.099991 9.944559 4.782306 11.248777 3.540749 12.520393 2.205233 13.804541 1.105658 16.230242 17.351787 7.467279 7.467757 8.791283 8.790115 6.267030 6.265808 10.022745 10.022862 4.939906 4.940142 11.335326 11.337431 3.819574 3.820030 12.595743 12.599880 2.530845 2.531697 13.909626 13.912360 1.787565 0.000000 14.189185 6.724084 7.860691 5.316918 9.240775 4.284091 10.421615 2.842642 11.780716 2.197859 12.968862 1.106570 15.404369 16.603561 6.846586 7.074638 7.983226 7.780786 5.496168 5.198787 9.499738 9.331161 4.814428 4.474421 10.357397 10.512327 3.162765 2.616325 11.863877 12.001295 2.548785 3.108462 12.952083 13.078644 1.785527 1.787569 0.000000 2.123013 9.072680 7.708277 10.274307 6.546049 11.625013 5.160271 12.847029 4.096258 14.188662 2.698580 15.417083 1.114209 2.190225 9.320511 9.148741 7.645482 7.850975 10.227037 10.381581 6.650308 6.884110 11.685415 11.819563 5.374206 5.069004 12.811005 12.933282 4.606832 4.243841 14.346157 14.234764 3.062941 2.476584 15.426573 16.353731 15.528821 0.000000 2.123083 9.069901 7.704804 10.270292 6.544039 11.621726 5.158055 12.842454 4.095112 14.184723 2.695870 15.412364 1.114208 2.190152 9.145576 9.319721 7.847461 7.640531 10.377330 10.221831 6.885040 6.646809 11.818859 11.681198 5.065464 5.372563 12.929804 12.803900 4.245463 4.604919 14.231108 14.343072 2.473897 3.057856 15.525194 16.349302 15.419914 1.798682 0.000000 2.670114 9.999872 8.863694 11.390218 7.450155 12.564200 6.384207 13.937735 4.938566 15.135320 4.050308 16.491332 2.174773 1.103692 10.069401 9.914681 8.986600 9.158161 11.486165 11.620456 7.334233 7.542552 12.497818 12.619405 6.791023 6.555271 14.018213 14.126564 5.067922 4.745539 15.179112 15.076692 4.635889 4.277463 16.596136 17.336249 16.688825 2.536759 3.106316 0.000000 2.670886 9.998233 8.861422 11.387390 7.449251 12.562053 6.383077 13.934341 4.938437 15.132529 4.048970 16.487761 2.174721 1.103690 9.909621 10.072679 9.158657 8.980114 11.620081 11.479507 7.547425 7.328883 12.622874 12.491620 6.551382 6.791839 14.126952 14.009648 4.744839 5.070103 15.072007 15.179319 4.272166 4.636450 16.688064 17.332961 16.588902 3.106330 2.535977 1.788021 0.000000 3.392321 10.972253 9.709649 12.286004 8.390552 13.555429 7.139697 14.864656 5.814635 16.138716 4.601811 17.439169 2.178960 1.105457 11.032862 11.035885 9.825277 9.822829 12.377415 12.375268 8.472464 8.468456 13.608229 13.604584 7.296913 7.298778 14.942099 14.938605 5.915075 5.915034 16.177803 16.179483 4.806025 4.807265 17.543711 18.332270 17.541027 2.536625 2.537145 1.794140 1.794128 0.000000 5.8921943 0.0930958 0.0923441 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= 177 177 177 178 178 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 9870 NPrTT= 47964 LenC2= 7450 LenP2D= 23337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 176 176 177 177 177 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.141760530460 -586.287038686010 -0.145278155551 -586.564767717224 -0.277729031214 -586.564956872237 -0.000189155013 -586.569814306624 -0.004857434387 -586.569834332271 -0.000020025647 -586.569837599709 -0.000003267438 -586.570189000747 -0.000351401037 -586.570189077682 -0.000000076936 -586.570189096042 -0.000000018360 -586.570189107452 -0.000000011411 -586.570189107555 -0.000000000102 -586.570189107583 -0.000000000028 -586.570189108 13 5.841629488830e+02 -3.043681027925e+03 1.032411374456e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329685. IVT= 136626 IEndB= 136626 NGot= 2818572288 MDV= 2632065192 LenX= 2632065192 LenY= 2632026335 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17537761e-02 5.48801835e-01 7.26422071e-03 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 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 1 1 1 1 -0.000498847 -0.027398633 -0.000155606 -0.003886812 -0.000631316 0.001153466 -0.003134865 0.006055135 0.001010912 0.003267930 0.000431021 -0.002241108 0.002908780 -0.006777779 -0.001303454 -0.000765831 -0.003167600 0.000259462 0.005912901 0.001470407 0.000047629 -0.007362459 -0.001162659 0.001548816 0.000072307 -0.000461785 0.000792928 -0.002632353 0.003415000 -0.000299197 0.016464781 -0.003174636 0.000196528 0.005670822 -0.002129344 -0.000188935 -0.017449975 0.000372539 -0.000498863 -0.000906413 -0.005786754 -0.000087020 0.000002346 -0.006191988 0.006124152 0.000718262 -0.005838281 -0.006140995 0.000237082 0.005785515 -0.006495739 0.000945680 0.006545859 0.006000205 -0.000489895 0.006460494 -0.005992870 -0.000309826 0.005600566 0.006346976 -0.000673913 -0.006626694 -0.005798441 -0.000437384 -0.005532128 0.006491208 -0.000831768 -0.005855936 -0.006123891 0.000506021 -0.006049126 0.006181205 -0.000465998 0.006289628 0.006039307 0.000429674 0.005918260 -0.006493307 0.000914364 0.005549700 -0.006399026 0.001374116 0.006088928 0.005914416 -0.001201446 -0.003155404 0.006145077 -0.000984203 -0.002926118 -0.006101882 -0.001190111 -0.005519475 0.005870223 -0.001455903 -0.006120703 -0.005397210 0.001514694 0.009329904 0.008731389 0.001970720 0.009579678 -0.008565319 0.000792415 0.004675129 -0.005531539 0.007874910 -0.002319798 -0.000189838 0.001180300 0.005130826 0.005146830 -0.000434666 0.009886331 -0.008202394 -0.000903543 0.009803415 0.008364923 -0.000095034 -0.002522267 -0.005776461 -0.000371718 -0.002612029 0.005758958 -0.006275141 0.003572116 -0.000141516 0.027398633 0.005582025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -586.578735894436 -586.578806265488 -0.000070371053 -586.578801947721 0.000004317767 -586.578808016372 -0.000006068651 -586.578808127636 -0.000000111264 -586.578808132895 -0.000000005258 -586.578808132929 -0.000000000034 -586.578808132941 -0.000000000012 -586.578808133 8 5.832745247442e+02 -3.024835865113e+03 1.023608659301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329685. IVT= 136626 IEndB= 136626 NGot= 2818572288 MDV= 2632065192 LenX= 2632065192 LenY= 2632026335 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= 19306 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 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 -18.748305 -9.934970 -9.931412 -9.887343 -9.884222 -9.883821 -9.883507 -9.882920 -9.882153 -9.881932 -9.881610 -9.881494 -9.879964 -9.876230 -0.917781 -0.728785 -0.717318 -0.698891 -0.679417 -0.658884 -0.628129 -0.591281 -0.554321 -0.535645 -0.520950 -0.511250 -0.505347 -0.503632 -0.430236 -0.427482 -0.421522 -0.409521 -0.395359 -0.379717 -0.376724 -0.375028 -0.361440 -0.352735 -0.347982 -0.338351 -0.328275 -0.327016 -0.318245 -0.307768 -0.307736 -0.296367 -0.289447 -0.284781 -0.281567 -0.278065 -0.272778 -0.272675 -0.269036 -0.267624 -0.255303 -0.248521 -0.193109 0.065416 0.087323 0.088467 0.089423 0.093453 0.102166 0.103217 0.111488 0.116804 0.125370 0.139878 0.139971 0.147420 0.150311 0.154436 0.155500 0.163215 0.165485 0.169583 0.174206 0.180304 0.180655 0.182912 0.186486 0.189668 0.195451 0.196133 0.198179 0.200439 0.201665 0.201863 0.207838 0.214218 0.223448 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13241 0.85936 0.94512 0.91864 0.93656 1.11169 1.35786 0.15104 0.38240 0.47600 1.17431 0.81421 0.72359 0.61867 0.85914 0.87755 0.91433 0.04923 0.14281 0.21055 1.17431 0.81421 0.72340 0.61907 0.85948 0.87750 0.91395 0.04934 0.14401 0.20821 1.17431 0.81421 0.72359 0.61835 0.85931 0.87740 0.91393 0.04907 0.14383 0.20752 1.17431 0.81422 0.72382 0.61842 0.85754 0.87761 0.91615 0.04599 0.13951 0.21241 1.17431 0.81422 0.72388 0.61775 0.85952 0.87744 0.91401 0.04655 0.14341 0.20202 1.17430 0.81424 0.72282 0.61950 0.85774 0.87906 0.91536 0.06193 0.14480 0.18868 1.17432 0.81423 0.72489 0.61167 0.85868 0.87668 0.91355 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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 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 H H H H -0.271087 -0.384394 -0.383469 -0.381514 -0.379982 -0.373100 -0.378435 -0.353206 -0.396275 -0.356743 -0.273165 -0.696638 -0.202524 -0.678236 0.193473 0.193472 0.192679 0.192677 0.191697 0.191645 0.195119 0.195044 0.189592 0.189552 0.188937 0.189139 0.187453 0.187520 0.210817 0.210869 0.194814 0.194803 0.182913 0.182806 0.209538 0.214927 0.209528 0.182435 0.182269 0.227650 0.227587 0.199814 0.00000 1.16310170e-03 5.67950207e-01 -6.85126160e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0030 1.4436 -0.0174 1.4437 -89.8006 -92.7611 -89.9706 -9.0553 0.0983 0.0293 1.0435 -1.9170 0.8736 -9.0553 0.0983 0.0293 -109.4536 -3.4846 1.0000 -8.7950 43.8757 -0.1131 -7.1405 -0.5960 0.3660 -0.0175 -14614.4861 -332.0902 -179.0151 -334.5767 8.7711 6.5173 1.2545 5.2831 0.4889 -2593.7995 -2519.3075 -73.2074 0.8456 1.9485 5.9496 0 -586.5788081 6.103E-9 4.081E-5 0.7757909,-1.4252587,0.6494678,-6.7324192,0.0730595,0.0218136 C01 [X(C13H28O1)] 0.0011631 0.5679502 -0.0068513 @ -0.000003390 -0.000041405 0.000010694 0.000042905 -0.000034473 -0.000013585 0.000019213 -0.000092131 -0.000006201 -0.000047242 0.000027520 0.000009144 -0.000025807 0.000130606 -0.000003635 0.000004833 0.000064111 -0.000008470 -0.000000082 -0.000025134 -0.000000008 0.000058545 0.000003948 -0.000011926 0.000030046 0.000061247 -0.000022951 -0.000072120 -0.000095559 0.000006896 0.000042365 0.000184295 -0.000002028 -0.000033705 0.000059836 -0.000000127 -0.000070208 0.000182256 -0.000011029 -0.000011298 0.000138837 0.000005009 0.000000551 0.000007962 -0.000018461 -0.000000693 0.000009057 0.000021223 -0.000000895 0.000016478 0.000007587 -0.000001597 0.000012857 0.000003574 0.000007668 0.000000093 0.000016258 -0.000001203 -0.000024019 -0.000011733 -0.000004683 -0.000021557 -0.000003779 0.000001951 -0.000010595 -0.000002063 -0.000003401 -0.000017010 -0.000007913 -0.000002829 -0.000004599 0.000009635 0.000009487 -0.000021173 -0.000006372 0.000000968 0.000018466 0.000020509 -0.000007355 -0.000013260 0.000008761 0.000003770 -0.000003839 0.000003397 -0.000020463 -0.000032628 -0.000008507 0.000021681 -0.000037575 0.000020376 0.000011540 0.000028538 -0.000015403 0.000025732 0.000031160 0.000001720 0.000017466 -0.000079716 -0.000018357 -0.000004463 -0.000081711 0.000021538 0.000005820 -0.000016750 0.000004895 0.000016231 -0.000008063 -0.000001408 0.000007175 -0.000021796 0.000000497 0.000000003 -0.000084347 0.000026700 0.000001490 -0.000088885 -0.000016261 -0.000006026 -0.000048639 0.000005475 -0.000008303 -0.000049847 -0.000010136 -0.000003675 -0.000022558 -0.000003538 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000110448 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H28O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8161.inp" -scrdir="/scratch/" chk=000110448-Freq.chk nprocshared=12 mem=21GB #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 000110448 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 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 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 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 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 (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| 0.000184 0.000041 0.022979 0.006009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.439933e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.3738716487 196 448 196 57 57 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 42 42 42 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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.583630 0.000000 6.357982 1.545308 0.000000 8.921413 1.545407 2.582455 0.000000 5.001912 2.581848 1.545233 3.965232 0.000000 10.166839 2.583271 3.966170 1.545462 5.165119 0.000000 3.822402 3.964078 2.580604 5.163059 1.545390 6.510701 0.000000 11.493609 3.966238 5.164980 2.582526 6.511620 1.545476 7.745584 0.000000 2.425898 5.158137 3.960476 6.505917 2.576291 7.741406 1.545687 9.072581 0.000000 12.750171 5.166635 6.512925 3.966522 7.748482 2.583365 9.078005 1.546004 10.324769 0.000000 1.467502 6.486242 5.139754 7.722208 3.940937 9.053652 2.559158 10.304732 1.531547 11.628068 0.000000 14.064478 6.507928 7.741892 5.159442 9.073568 3.961929 10.322492 2.576921 11.641218 1.544125 12.881643 0.000000 1.468539 8.888869 7.576101 10.157917 6.316944 11.466654 4.996852 12.740095 3.765055 14.046474 2.441338 15.316871 0.000000 2.419515 9.988273 8.777431 11.339868 7.409057 12.570002 6.233644 13.909975 4.837772 15.152385 3.758696 16.478936 1.528581 0.000000 7.657939 1.110288 2.180165 2.180102 2.809990 2.812155 4.252340 4.253824 5.274771 5.284759 6.665089 6.688061 9.005638 10.022244 0.000000 7.660225 1.110293 2.180084 2.180041 2.810834 2.811644 4.252086 4.254500 5.276345 5.285086 6.666444 6.688413 9.007553 10.025681 1.775812 0.000000 6.548658 2.179924 1.110320 2.811323 2.180229 4.253643 2.808543 5.283291 4.250084 6.691981 5.259355 7.820554 7.674778 8.941781 3.095603 2.534988 0.000000 6.547001 2.179930 1.110300 2.810508 2.180171 4.253462 2.809648 5.281864 4.249183 6.691059 5.258443 7.819371 7.673395 8.938960 2.535899 3.095545 1.776148 0.000000 9.058150 2.180046 2.810571 1.110348 4.252994 2.180054 5.280342 2.811577 6.686036 4.254399 7.802032 5.276775 10.231483 11.467441 3.095606 2.535699 2.582265 3.132850 0.000000 9.056734 2.180127 2.811140 1.110361 4.252841 2.180091 5.281107 2.809962 6.685280 4.253310 7.801449 5.275723 10.230367 11.464953 2.535527 3.095626 3.135006 2.581999 1.775809 0.000000 5.116039 2.810841 2.180375 4.253694 1.109925 5.283721 2.179683 6.691975 2.804059 7.828745 4.229959 9.204783 6.481824 7.458185 3.132915 2.582828 2.536295 3.095826 4.446962 4.787728 0.000000 5.112818 2.811982 2.180425 4.253900 1.109948 5.284754 2.179771 6.691777 2.801669 7.829141 4.227426 9.204781 6.478884 7.453750 2.583143 3.136145 3.095916 2.535331 4.788049 4.445824 1.775793 0.000000 10.225372 2.813026 4.254706 2.180278 5.284577 1.110295 6.690975 2.180073 7.821934 2.811784 9.184698 4.250498 11.560052 12.601062 3.137007 2.584505 4.446353 4.788472 2.534940 3.095740 5.167333 5.465801 0.000000 10.222386 2.811490 4.254100 2.180399 5.282764 1.110311 6.690294 2.180140 7.819580 2.811694 9.182787 4.251342 11.557529 12.596989 2.583386 3.133676 4.788103 4.447130 3.095802 2.536629 5.461360 5.166529 1.775865 0.000000 4.133126 4.248502 2.805365 5.276761 2.178534 6.685937 1.110406 7.819952 2.184569 9.202864 2.793265 10.376675 5.146992 6.463247 4.442782 4.783494 3.127473 2.576613 5.454182 5.158610 3.094142 2.534550 7.038988 6.811551 0.000000 4.134028 4.249174 2.807633 5.279018 2.178405 6.686972 1.110382 7.822566 2.184624 9.204561 2.794913 10.379131 5.148194 6.465273 4.784309 4.440908 2.577880 3.133046 5.160144 5.459092 2.532171 3.094114 6.811066 7.039323 1.777079 0.000000 11.601872 4.255513 5.284279 2.812333 6.692500 2.181115 7.825898 1.110395 9.204387 2.179878 10.366380 2.802328 12.800568 14.016012 4.789475 4.449232 5.166621 5.461369 2.584356 3.133642 6.818448 7.045082 2.536390 3.096376 7.942142 7.744500 0.000000 11.599072 4.254344 5.283584 2.812200 6.690904 2.181030 7.825118 1.110360 9.202217 2.179875 10.364495 2.803702 12.798105 14.012186 4.446491 4.789031 5.463259 5.164462 3.136117 2.582464 7.043745 6.815383 3.096251 2.536513 7.741073 7.945765 1.775793 0.000000 2.638141 5.290807 4.260628 6.698229 2.819328 7.835187 2.188100 9.215353 1.107252 10.398729 2.157834 11.756445 4.019811 4.895368 5.172138 5.470882 4.794720 4.451993 7.049891 6.821087 3.142410 2.588995 7.959438 7.755523 2.544536 3.103227 9.475781 9.305012 0.000000 2.637443 5.293580 4.263655 6.701875 2.821300 7.838342 2.188341 9.219577 1.107263 10.402517 2.157484 11.760690 4.018744 4.895952 5.470850 5.176583 4.456742 4.796603 6.826474 7.052640 2.593756 3.141402 7.761088 7.958821 3.103357 2.543405 9.312510 9.477777 1.777433 0.000000 12.792299 5.282199 6.689740 4.251802 7.825163 2.809653 9.205286 2.178241 10.381289 1.109366 11.726555 2.182347 14.118463 15.172613 5.164568 5.461305 7.041345 6.813227 4.786229 4.443914 7.947695 7.747708 3.133283 2.581186 9.292023 9.461218 3.093564 2.533013 10.336701 10.491527 0.000000 12.793269 5.281608 6.689060 4.250904 7.824979 2.808273 9.204619 2.178186 10.381655 1.109345 11.726836 2.182360 14.119246 15.174528 5.460670 5.164303 6.812951 7.039816 4.443952 4.784462 7.747129 7.948649 2.579800 3.130911 9.458919 9.291808 2.534132 3.093503 10.488890 10.340883 1.774398 0.000000 2.124792 6.696042 5.289941 7.833194 4.258519 9.213825 2.820419 10.395578 2.189002 11.759743 1.115063 12.960115 2.701172 4.093254 6.817025 7.048554 5.472394 5.171333 7.957037 7.753316 4.792768 4.444384 9.474162 9.302523 2.594799 3.153810 10.490716 10.335769 2.523466 3.093161 11.826926 11.961229 0.000000 2.125037 6.697323 5.291451 7.835328 4.259058 9.215541 2.819851 10.398317 2.188825 11.762101 1.115083 12.962944 2.700905 4.095238 7.048464 6.818726 5.173822 5.473695 7.756082 7.959419 4.446980 4.790990 9.304963 9.473952 3.150574 2.595954 10.340438 10.492551 3.093301 2.523155 11.963258 11.828922 1.800900 0.000000 14.191149 6.724557 7.861292 5.317357 9.241640 4.283928 10.422214 2.843677 11.782105 2.197889 12.970313 1.106569 15.406266 16.606389 7.074748 6.847285 7.782585 7.982485 5.200322 5.495851 9.332420 9.500581 4.472245 4.815018 10.509605 10.360461 2.615983 3.166525 11.998492 11.869964 3.108457 2.547992 13.076871 12.956387 0.000000 14.946269 7.363647 8.673136 6.099991 9.944560 4.782306 11.248777 3.540750 12.520394 2.205233 13.804541 1.105658 16.230242 17.351787 7.467280 7.467758 8.791283 8.790115 6.267031 6.265809 10.022745 10.022863 4.939906 4.940142 11.335326 11.337431 3.819574 3.820030 12.595744 12.599881 2.530845 2.531697 13.909626 13.912361 1.787565 0.000000 14.189185 6.724084 7.860691 5.316918 9.240775 4.284091 10.421616 2.842642 11.780716 2.197858 12.968863 1.106570 15.404369 16.603561 6.846586 7.074639 7.983226 7.780785 5.496168 5.198787 9.499738 9.331161 4.814428 4.474421 10.357397 10.512326 3.162765 2.616324 11.863877 12.001296 2.548784 3.108461 12.952083 13.078644 1.785527 1.787569 0.000000 2.123014 9.072680 7.708276 10.274307 6.546049 11.625013 5.160271 12.847029 4.096258 14.188662 2.698580 15.417083 1.114209 2.190224 9.320511 9.148741 7.645482 7.850976 10.227037 10.381581 6.650308 6.884110 11.685415 11.819563 5.374206 5.069005 12.811005 12.933283 4.606831 4.243840 14.346157 14.234764 3.062940 2.476584 15.426573 16.353732 15.528821 0.000000 2.123083 9.069902 7.704804 10.270292 6.544039 11.621727 5.158055 12.842454 4.095112 14.184723 2.695870 15.412364 1.114208 2.190152 9.145576 9.319721 7.847461 7.640531 10.377331 10.221831 6.885040 6.646809 11.818859 11.681198 5.065465 5.372563 12.929805 12.803900 4.245463 4.604919 14.231108 14.343072 2.473897 3.057856 15.525195 16.349302 15.419914 1.798681 0.000000 2.670114 9.999872 8.863693 11.390218 7.450155 12.564200 6.384207 13.937734 4.938566 15.135320 4.050308 16.491332 2.174773 1.103692 10.069401 9.914681 8.986601 9.158161 11.486166 11.620455 7.334233 7.542552 12.497818 12.619404 6.791023 6.555271 14.018213 14.126564 5.067921 4.745539 15.179112 15.076691 4.635889 4.277463 16.596136 17.336249 16.688825 2.536759 3.106316 0.000000 2.670885 9.998233 8.861422 11.387390 7.449250 12.562053 6.383076 13.934340 4.938437 15.132529 4.048970 16.487761 2.174721 1.103690 9.909621 10.072678 9.158657 8.980114 11.620082 11.479507 7.547425 7.328883 12.622875 12.491620 6.551383 6.791839 14.126952 14.009648 4.744838 5.070102 15.072007 15.179319 4.272165 4.636449 16.688064 17.332962 16.588901 3.106330 2.535977 1.788021 0.000000 3.392322 10.972253 9.709649 12.286004 8.390552 13.555430 7.139697 14.864656 5.814635 16.138716 4.601811 17.439169 2.178960 1.105458 11.032862 11.035886 9.825277 9.822830 12.377416 12.375268 8.472464 8.468456 13.608230 13.604585 7.296914 7.298779 14.942100 14.938606 5.915075 5.915035 16.177803 16.179483 4.806026 4.807265 17.543711 18.332271 17.541027 2.536625 2.537145 1.794141 1.794128 0.000000 C13H28O 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 0 172.13849999999996 AuxInfo=1/0/N:12,14,10,13,8,6,4,2,3,5,7,9,11,1/rA:42OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s1s9;s10;s1;s13;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 5.8921941 0.0930958 0.0923441 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= 9870 NPrTT= 47964 LenC2= 7450 LenP2D= 23337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.23D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 176 176 177 177 177 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -586.176907042291 -586.309073067832 -0.132166025540 -586.571869450243 -0.262796382411 -586.572022232174 -0.000152781932 -586.578403632887 -0.006381400713 -586.578426475803 -0.000022842916 -586.578430237864 -0.000003762060 -586.578808724228 -0.000378486364 -586.578808808009 -0.000000083781 -586.578808832341 -0.000000024332 -586.578808845709 -0.000000013369 -586.578808846024 -0.000000000314 -586.578808846035 -0.000000000011 -586.578808846046 -0.000000000011 -586.578808846 14 5.832745212941e+02 -3.024835853860e+03 1.023608652071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190330805. IVT= 137746 IEndB= 137746 NGot= 2818572288 MDV= 2632064072 LenX= 2632064072 LenY= 2632025215 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= 19306 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190205276. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.92D-15 1.00D-09 XBig12= 1.24D+02 2.87D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.92D-15 1.00D-09 XBig12= 7.37D+00 4.40D-01. 126 vectors produced by pass 2 Test12= 7.92D-15 1.00D-09 XBig12= 2.14D-02 2.13D-02. 124 vectors produced by pass 3 Test12= 7.92D-15 1.00D-09 XBig12= 6.44D-06 3.38D-04. 39 vectors produced by pass 4 Test12= 7.92D-15 1.00D-09 XBig12= 2.09D-10 2.13D-06. 2 vectors produced by pass 5 Test12= 7.92D-15 1.00D-09 XBig12= 1.10D-14 9.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 543 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.996 -0.962 126.517 -0.003 -0.006 119.245 224.978 0.088 210.755 -0.005 0.004 208.168 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1394.500S Wed Aug 9 22:21:22 2017 -18.74831 -9.93497 -9.93141 -9.88734 -9.88422 -9.88382 -9.88351 -9.88292 -9.88215 -9.88193 -9.88161 -9.88149 -9.87996 -9.87623 -0.91778 -0.72878 -0.71732 -0.69889 -0.67942 -0.65888 -0.62813 -0.59128 -0.55432 -0.53564 -0.52095 -0.51125 -0.50535 -0.50363 -0.43024 -0.42748 -0.42152 -0.40952 -0.39536 -0.37972 -0.37672 -0.37503 -0.36144 -0.35274 -0.34798 -0.33835 -0.32827 -0.32702 -0.31824 -0.30777 -0.30774 -0.29637 -0.28945 -0.28478 -0.28157 -0.27807 -0.27278 -0.27267 -0.26904 -0.26762 -0.25530 -0.24852 -0.19311 0.06542 0.08732 0.08847 0.08942 0.09345 0.10217 0.10322 0.11149 0.11680 0.12537 0.13988 0.13997 0.14742 0.15031 0.15444 0.15550 0.16322 0.16548 0.16958 0.17421 0.18030 0.18065 0.18291 0.18649 0.18967 0.19545 0.19613 0.19818 0.20044 0.20166 0.20186 0.20784 0.21422 0.22345 0.23044 0.23971 0.24012 0.24255 0.25087 0.25095 0.26700 0.27576 0.27744 0.28211 0.28632 0.29100 0.30396 0.30818 0.30959 0.31087 0.31220 0.31876 0.32671 0.33627 0.34851 0.35769 0.35936 0.36640 0.38182 0.38537 0.39004 0.39775 0.41747 0.43267 0.44376 0.46022 0.47491 0.47853 0.48785 0.49559 0.50129 0.51128 0.51576 0.52739 0.54467 0.55741 0.55971 0.58941 0.61918 0.75137 0.77564 0.83500 0.84387 0.86076 0.87411 0.87504 0.90233 0.93011 0.94444 0.96064 0.96842 0.96974 0.98079 0.98871 0.99819 1.00120 1.00226 1.02582 1.02623 1.03837 1.07976 1.08596 1.08662 1.08942 1.10733 1.11490 1.12758 1.13523 1.15290 1.16354 1.17107 1.17862 1.17970 1.18435 1.18782 1.20179 1.20909 1.22727 1.26570 1.31795 1.32475 1.39599 1.47611 1.56130 1.76138 22.47845 22.51137 22.53740 22.56656 22.59148 22.61450 22.62718 22.64351 22.66188 22.67614 22.68736 22.69474 22.69710 41.54728 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 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 H H H H -0.271087 -0.384394 -0.383470 -0.381514 -0.379983 -0.373100 -0.378437 -0.353206 -0.396277 -0.356743 -0.273163 -0.696638 -0.202525 -0.678235 0.193474 0.193471 0.192680 0.192676 0.191698 0.191644 0.195118 0.195045 0.189592 0.189552 0.188937 0.189140 0.187453 0.187520 0.210818 0.210869 0.194814 0.194803 0.182914 0.182804 0.209538 0.214926 0.209528 0.182435 0.182269 0.227649 0.227588 0.199814 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 -0.271087 0.002550 0.001887 0.001828 0.010181 0.006044 -0.000360 0.021768 0.025411 0.032874 0.092555 -0.062645 0.162178 -0.023184 0.00000 -9.55580049e-04 5.67992343e-01 2.71557668e-04 2.00995602e+02 -9.61972578e-01 1.26516898e+02 -2.99601997e-03 -5.50688333e-03 1.19245340e+02 -2.4266 -0.0015 0.0011 0.0013 7.0894 19.2667 26.2837 33.2466 46.1254 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9291 26.2737 44.5993 47.8745 70.1465 76.7611 77.5069 103.7145 113.1339 130.3971 131.5479 142.7886 156.1068 158.0931 160.7813 207.0944 224.2321 240.6036 281.4847 314.9927 369.9385 431.7288 449.6240 498.3076 502.7094 722.6116 724.7833 732.3236 749.5699 779.1064 813.5291 822.2699 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