Gaussian 09 GINC-KIMIK2073 CBGUSER 000268139 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 126.0917 0 1 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20667.inp" -scrdir="/scratch/" chk=000268139.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000268139 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 7 25 3 4 10 5 7 11 6 8 12 6 13 14 15 16 9 17 9 18 19 20 21 22 23 24 1.431 0.987 1.5049 1.5084 1.4885 1.5535 1.557 1.1091 1.5575 1.5456 1.1093 1.5438 1.1011 1.1001 1.1 1.1005 1.5428 1.113 1.5369 1.1086 1.1041 1.1058 1.1081 1.0996 1.1019 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 3 3 9 4 4 4 9 9 18 7 7 7 8 8 20 2 2 2 22 22 23 1 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 25 4 10 10 5 7 11 7 11 11 6 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 9 17 9 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 109.8431 101.3936 113.0907 113.3801 106.2988 105.3889 111.686 110.5536 112.8469 109.7703 105.9985 105.1625 111.5111 111.7663 111.7939 110.3471 104.5312 110.7564 112.0262 111.362 111.9076 106.3672 104.8091 111.6087 110.855 111.8037 111.3335 106.5301 109.2983 110.2574 102.1869 112.8599 110.7983 110.9158 112.3491 108.5265 109.9541 109.4592 110.0283 106.3305 113.8072 108.9 108.3426 109.666 109.624 106.2152 115.0858 108.7412 108.803 108.4285 108.3322 107.173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 3 3 3 17 17 17 4 4 4 18 18 18 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 9 17 5 7 11 5 7 11 6 8 12 6 8 12 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 9 17 1 9 17 1 9 17 5 15 16 5 15 16 5 15 16 9 18 19 9 18 19 9 18 19 4 15 16 4 15 16 4 15 16 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 21 -55.6203 68.989 -173.0407 -39.8761 77.5023 -163.354 81.8581 -160.7635 -41.6198 39.4162 -79.0979 161.2966 -82.1163 159.3696 39.7641 -57.707 -179.5381 64.0458 57.0193 -64.8118 178.7721 25.1359 -94.9072 146.5117 -88.7497 151.2073 32.6261 147.885 27.8419 -90.7392 66.5488 -56.5269 178.404 -178.9904 57.934 -67.1351 -53.862 -176.9377 57.9932 -24.2523 -145.4474 95.9727 89.7936 -31.4016 -149.9814 -145.9516 92.8533 -25.7266 59.0089 -62.166 -178.0882 -55.5532 -176.7281 67.3497 179.3857 58.2108 -57.7114 -0.4583 120.6083 -120.3644 119.1782 -119.7552 -0.7279 -121.9125 -0.8458 118.1814 -86.0619 151.2643 36.1471 36.4788 -86.1951 158.6878 161.484 38.8102 -76.307 -37.6822 84.5703 -159.1818 82.9564 -154.791 -38.5431 -160.5433 -38.2908 77.9571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4039 LenP2D= 14729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.57D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00331 0.00403 0.00521 0.00946 0.01065 0.01599 0.02182 0.02348 0.02932 0.03519 0.03964 0.04061 0.04661 0.04804 0.04868 0.05125 0.05198 0.05357 0.05557 0.05864 0.06261 0.06609 0.06801 0.06850 0.06926 0.06998 0.07384 0.07767 0.07994 0.08088 0.08188 0.08803 0.09868 0.10562 0.11598 0.13363 0.14786 0.15991 0.16005 0.16017 0.16446 0.17681 0.18530 0.24481 0.25251 0.25437 0.25854 0.26840 0.27506 0.29006 0.29879 0.30397 0.32242 0.32678 0.32722 0.32756 0.32900 0.33155 0.33262 0.33429 0.33462 0.33483 0.33562 0.33635 0.33694 0.33746 0.34131 0.42257 0.47460 RFO step: Lambda=-3.12701817D-07. 1 2 3 0.00077642 0.00000181 0.00000000 0.00000206 0.00000086 0.00000086 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 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 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 2.77723 1.89900 2.84340 2.84856 2.80077 2.95533 2.94142 2.08551 2.96813 2.92777 2.08753 2.95928 2.08700 2.08778 2.08635 2.08736 2.92993 2.08728 2.93481 2.09044 2.09166 2.09459 2.08741 2.10672 2.08710 2.08655 1.79780 1.76958 1.99367 1.99362 1.84572 1.82262 1.91799 1.98356 1.98191 1.90378 1.83012 1.87608 1.91211 1.95222 1.96412 1.92460 1.81729 1.92797 1.94649 1.94019 1.96207 1.87100 1.81681 1.94308 1.93329 1.96267 1.93663 1.87252 1.87592 1.93977 1.84826 1.92880 1.93526 1.93364 1.93732 1.89105 1.91919 1.91706 1.92453 1.87328 1.94487 1.90718 1.89520 1.91951 1.92869 1.86650 1.99304 1.90632 1.90500 1.88607 1.88630 1.88419 -0.68630 1.42629 -2.75578 -0.73806 1.35973 -2.88362 1.41471 -2.77069 -0.73085 0.75575 -1.32415 2.86759 -1.39705 2.80623 0.71479 -1.02411 -3.13787 1.08896 1.00224 -1.11152 3.11531 0.43247 -1.65189 2.55243 -1.55657 2.64226 0.56339 2.53687 0.45252 -1.62635 0.98488 -1.13458 2.99744 2.98767 0.86821 -1.28296 -1.06476 3.09897 0.94780 -0.48704 -2.60561 1.59550 1.54096 -0.57762 -2.65968 -2.56422 1.60039 -0.48168 1.02926 -1.07710 -3.11957 -0.97064 -3.07700 1.16371 3.11275 1.00638 -1.03609 0.03371 2.13920 -2.04655 2.10975 -2.06795 0.02948 -2.07585 0.02963 2.12707 -1.25617 2.90217 0.87211 0.82506 -1.29978 2.95334 2.97717 0.85232 -1.17775 -0.76559 1.35209 -2.87437 1.32533 -2.84017 -0.78345 -2.89683 -0.77915 1.27757 0.00004 -0.00002 -0.00001 0.00013 0.00007 -0.00002 -0.00002 0.00000 -0.00010 -0.00005 0.00001 0.00003 0.00003 -0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00001 0.00004 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00002 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00006 0.00006 0.00006 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00001 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00023 0.00020 -0.00007 -0.00001 -0.00006 0.00004 0.00008 0.00005 0.00002 0.00004 0.00004 0.00003 -0.00003 -0.00007 -0.00003 -0.00005 -0.00007 -0.00001 -0.00015 -0.00004 -0.00003 0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00004 0.00011 0.00008 0.00019 -0.00009 -0.00043 0.00001 0.00027 -0.00006 0.00024 -0.00004 0.00004 0.00011 -0.00009 -0.00003 0.00001 0.00005 0.00006 -0.00004 -0.00005 -0.00009 0.00007 -0.00003 0.00008 -0.00009 0.00002 -0.00009 0.00009 -0.00020 -0.00018 0.00018 -0.00010 0.00034 -0.00003 -0.00010 0.00003 0.00013 -0.00014 -0.00001 0.00010 -0.00032 -0.00008 0.00027 -0.00007 0.00006 0.00015 -0.00003 0.00001 0.00013 -0.00008 -0.00007 0.00004 0.00241 0.00206 0.00203 0.00000 0.00006 0.00012 0.00035 0.00042 0.00047 0.00002 0.00013 0.00003 -0.00025 -0.00015 -0.00025 -0.00028 -0.00016 -0.00029 0.00005 0.00017 0.00004 -0.00002 -0.00002 -0.00012 0.00041 0.00042 0.00031 -0.00010 -0.00009 -0.00020 -0.00119 -0.00079 -0.00092 -0.00143 -0.00102 -0.00115 -0.00110 -0.00069 -0.00082 0.00003 -0.00003 -0.00014 0.00001 -0.00004 -0.00016 -0.00006 -0.00012 -0.00023 0.00003 0.00025 0.00004 0.00011 0.00032 0.00011 0.00020 0.00042 0.00020 0.00000 0.00009 0.00016 0.00007 0.00017 0.00023 0.00006 0.00015 0.00022 0.00157 0.00191 0.00163 0.00113 0.00147 0.00119 0.00147 0.00181 0.00153 -0.00065 -0.00100 -0.00082 -0.00077 -0.00112 -0.00094 -0.00074 -0.00109 -0.00091 -0.00012 0.00002 0.00018 0.00052 0.00022 -0.00024 0.00008 -0.00006 -0.00043 -0.00022 -0.00001 0.00011 0.00012 0.00004 0.00011 0.00010 -0.00019 -0.00007 0.00010 0.00006 0.00007 -0.00006 0.00014 0.00001 0.00005 0.00005 -0.00058 -0.00006 -0.00026 -0.00013 -0.00006 0.00008 -0.00022 -0.00016 0.00063 -0.00031 -0.00010 -0.00006 -0.00010 0.00016 0.00022 -0.00014 0.00007 0.00052 -0.00042 0.00021 -0.00013 -0.00023 0.00009 0.00002 -0.00008 0.00018 -0.00001 -0.00020 -0.00011 0.00043 0.00021 0.00012 -0.00050 -0.00015 0.00006 0.00016 -0.00014 0.00026 -0.00018 -0.00016 0.00015 0.00040 -0.00044 -0.00001 -0.00015 0.00004 -0.00008 -0.00007 -0.00003 0.00013 0.00013 -0.00007 0.00241 0.00275 0.00294 0.00002 -0.00016 -0.00058 -0.00033 -0.00050 -0.00092 0.00007 -0.00004 0.00022 0.00050 0.00039 0.00065 0.00017 0.00010 0.00025 -0.00020 -0.00027 -0.00012 -0.00002 -0.00057 -0.00036 0.00000 -0.00055 -0.00034 0.00003 -0.00051 -0.00030 0.00081 0.00028 0.00073 0.00071 0.00018 0.00063 0.00116 0.00064 0.00109 -0.00011 -0.00039 -0.00010 -0.00016 -0.00044 -0.00015 -0.00004 -0.00033 -0.00004 0.00001 -0.00045 -0.00027 0.00008 -0.00038 -0.00020 -0.00022 -0.00068 -0.00051 0.00012 0.00030 0.00016 0.00089 0.00106 0.00093 0.00065 0.00083 0.00070 -0.00058 -0.00094 -0.00097 -0.00036 -0.00072 -0.00075 -0.00102 -0.00138 -0.00140 0.00013 0.00073 0.00069 0.00054 0.00114 0.00110 0.00039 0.00099 0.00095 0.00011 0.00022 0.00011 0.00050 0.00016 -0.00019 0.00016 -0.00001 -0.00042 -0.00019 0.00003 0.00013 0.00009 -0.00002 0.00008 0.00005 -0.00026 -0.00008 -0.00004 0.00002 0.00004 -0.00003 0.00009 -0.00001 0.00001 0.00003 -0.00062 0.00004 -0.00018 0.00006 -0.00015 -0.00035 -0.00020 0.00011 0.00057 -0.00007 -0.00014 -0.00002 0.00001 0.00007 0.00019 -0.00012 0.00013 0.00058 -0.00045 0.00015 -0.00022 -0.00016 0.00007 0.00010 -0.00017 0.00021 -0.00010 -0.00011 -0.00031 0.00025 0.00039 0.00003 -0.00017 -0.00018 -0.00004 0.00019 -0.00001 0.00011 -0.00019 -0.00006 -0.00016 0.00032 -0.00017 -0.00007 -0.00009 0.00019 -0.00011 -0.00006 0.00009 0.00005 0.00006 -0.00004 0.00482 0.00480 0.00497 0.00002 -0.00009 -0.00046 0.00003 -0.00009 -0.00045 0.00009 0.00009 0.00024 0.00025 0.00025 0.00040 -0.00012 -0.00006 -0.00004 -0.00015 -0.00009 -0.00007 -0.00004 -0.00058 -0.00048 0.00041 -0.00013 -0.00002 -0.00006 -0.00061 -0.00050 -0.00039 -0.00051 -0.00018 -0.00072 -0.00084 -0.00052 0.00007 -0.00006 0.00027 -0.00008 -0.00042 -0.00024 -0.00014 -0.00049 -0.00031 -0.00010 -0.00045 -0.00027 0.00004 -0.00020 -0.00024 0.00019 -0.00005 -0.00009 -0.00003 -0.00027 -0.00031 0.00012 0.00039 0.00032 0.00096 0.00123 0.00116 0.00071 0.00098 0.00091 0.00099 0.00097 0.00066 0.00077 0.00075 0.00045 0.00046 0.00044 0.00013 -0.00052 -0.00027 -0.00013 -0.00023 0.00002 0.00015 -0.00035 -0.00010 0.00004 2.77734 1.89922 2.84352 2.84906 2.80093 2.95514 2.94158 2.08550 2.96771 2.92759 2.08756 2.95941 2.08709 2.08775 2.08643 2.08741 2.92967 2.08720 2.93477 2.09045 2.09170 2.09456 2.08750 2.10671 2.08711 2.08658 1.79718 1.76962 1.99349 1.99368 1.84557 1.82228 1.91779 1.98366 1.98248 1.90371 1.82997 1.87606 1.91212 1.95230 1.96432 1.92447 1.81742 1.92855 1.94603 1.94034 1.96185 1.87085 1.81688 1.94318 1.93312 1.96288 1.93653 1.87241 1.87561 1.94001 1.84865 1.92882 1.93509 1.93347 1.93728 1.89125 1.91918 1.91718 1.92434 1.87323 1.94470 1.90750 1.89503 1.91944 1.92860 1.86669 1.99293 1.90626 1.90509 1.88612 1.88636 1.88416 -0.68148 1.43109 -2.75081 -0.73804 1.35964 -2.88408 1.41473 -2.77077 -0.73131 0.75584 -1.32406 2.86783 -1.39680 2.80648 0.71519 -1.02423 -3.13793 1.08892 1.00209 -1.11161 3.11524 0.43242 -1.65247 2.55195 -1.55616 2.64213 0.56337 2.53680 0.45191 -1.62685 0.98450 -1.13509 2.99725 2.98695 0.86736 -1.28348 -1.06469 3.09891 0.94807 -0.48711 -2.60603 1.59526 1.54081 -0.57811 -2.65999 -2.56432 1.59994 -0.48195 1.02931 -1.07730 -3.11981 -0.97046 -3.07706 1.16361 3.11272 1.00612 -1.03640 0.03383 2.13959 -2.04623 2.11070 -2.06672 0.03065 -2.07515 0.03061 2.12798 -1.25518 2.90314 0.87276 0.82584 -1.29903 2.95378 2.97762 0.85275 -1.17762 -0.76611 1.35182 -2.87451 1.32510 -2.84016 -0.78330 -2.89718 -0.77925 1.27761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000024 0.005500 0.000776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.672947e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 7 25 3 4 10 5 7 11 6 8 12 6 13 14 15 16 9 17 9 18 19 20 21 22 23 24 1.4696 1.0049 1.5047 1.5074 1.4821 1.5639 1.5565 1.1036 1.5707 1.5493 1.1047 1.566 1.1044 1.1048 1.104 1.1046 1.5505 1.1045 1.553 1.1062 1.1069 1.1084 1.1046 1.1148 1.1044 1.1042 -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 = -0.0001|-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 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 7 3 3 4 2 2 2 5 5 7 2 2 2 6 6 8 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 3 3 9 4 4 4 9 9 18 7 7 7 8 8 20 2 2 2 22 22 23 1 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 25 4 10 10 5 7 11 7 11 11 6 8 12 8 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 9 17 9 17 17 9 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 103.0065 101.3893 114.2292 114.2261 105.7518 104.4287 109.8928 113.6494 113.5552 109.0785 104.8579 107.4914 109.556 111.8541 112.536 110.2713 104.1229 110.4645 111.5255 111.1647 112.4184 107.2006 104.0956 111.3306 110.7692 112.453 110.9608 107.2873 107.4824 111.1404 105.8975 110.5118 110.882 110.7896 111.0002 108.3495 109.9616 109.8396 110.2676 107.3311 111.4326 109.2735 108.5871 109.98 110.5059 106.9423 114.1927 109.224 109.1484 108.0641 108.0768 107.9564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 25 25 25 4 4 4 10 10 10 3 3 3 10 10 10 3 3 3 4 4 4 2 2 2 7 7 7 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 8 8 8 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 3 3 3 17 17 17 4 4 4 18 18 18 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 7 7 7 3 3 3 3 3 3 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 3 9 17 5 7 11 5 7 11 6 8 12 6 8 12 22 23 24 22 23 24 6 13 14 6 13 14 6 13 14 1 9 17 1 9 17 1 9 17 5 15 16 5 15 16 5 15 16 9 18 19 9 18 19 9 18 19 4 15 16 4 15 16 4 15 16 8 20 21 8 20 21 8 20 21 7 20 21 7 20 21 7 20 -39.3219 81.7201 -157.8946 -42.2875 77.9069 -165.2193 81.0569 -158.7487 -41.8749 43.3011 -75.8683 164.3008 -80.0453 160.7852 40.9543 -58.6772 -179.7866 62.393 57.4241 -63.6852 178.4943 24.7785 -94.646 146.2435 -89.1849 151.3906 32.2801 145.3518 25.9273 -93.1831 56.4295 -65.0068 171.7404 171.1809 49.7447 -73.5081 -61.006 177.5577 54.305 -27.9051 -149.2907 91.4157 88.2905 -33.0951 -152.3887 -146.919 91.6954 -27.5982 58.9724 -61.7132 -178.7384 -55.6138 -176.2994 66.6755 178.3472 57.6616 -59.3636 1.9317 122.567 -117.2587 120.8797 -118.4851 1.6893 -118.9377 1.6976 121.8719 -71.9731 166.282 49.968 47.2727 -74.4722 169.2138 170.5791 48.8342 -67.4799 -43.8651 77.4692 -164.6894 75.9357 -162.7299 -44.8885 -165.9764 -44.642 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.875906 0.000000 2.438176 1.504851 0.000000 3.699822 1.508381 2.331655 0.000000 3.808001 2.447466 1.553492 2.457221 0.000000 4.426874 2.448639 2.449486 1.557454 1.543756 0.000000 1.431008 2.435640 1.556993 2.896536 2.556551 3.232798 0.000000 3.253958 2.425638 2.907410 1.545617 3.263288 2.569028 2.579964 0.000000 2.440624 2.895202 2.582753 2.560740 3.039815 3.019520 1.542753 1.536869 0.000000 4.071678 1.488496 2.497433 2.504550 3.145380 3.152675 3.777400 3.764825 4.373054 0.000000 2.652384 2.174399 1.109057 3.326298 2.231872 3.389500 2.195999 3.959419 3.532929 2.658818 0.000000 4.599981 2.175523 3.319681 1.109312 3.379926 2.222413 3.958324 2.193590 3.519628 2.653904 4.208314 0.000000 4.584760 2.999858 2.199621 3.211511 1.101147 2.198663 3.466800 4.261954 4.125748 3.195663 2.425124 3.948848 0.000000 4.018393 3.359664 2.214787 3.235251 1.100061 2.204670 2.640967 3.647778 3.029093 4.212276 2.802748 4.220198 1.762199 0.000000 4.882073 3.353632 3.217727 2.213000 2.203299 1.099963 3.589988 2.651426 2.983202 4.217789 4.216430 2.801671 2.944955 2.362806 0.000000 5.368008 3.010522 3.212105 2.203866 2.197791 1.100468 4.241305 3.469384 4.103967 3.218282 3.976126 2.405137 2.345242 2.936747 1.763449 0.000000 1.989722 3.425706 2.212159 3.856113 2.874076 3.849788 1.112998 3.519421 2.201098 4.648712 2.537167 4.952093 3.678177 2.562721 4.066057 4.847697 0.000000 3.198665 2.655293 3.438714 2.169551 4.135667 3.515789 3.019713 1.108643 2.173999 3.897793 4.354803 2.499935 5.076566 4.606822 3.722713 4.314488 4.040711 0.000000 4.263146 3.403697 3.854486 2.184674 3.870774 2.874510 3.502824 1.104125 2.177930 4.623570 4.944916 2.516571 4.860269 4.120196 2.571986 3.663302 4.302073 1.771030 0.000000 3.332048 3.599939 3.038528 3.013259 2.959662 2.932680 2.169800 2.174530 1.105786 4.999599 3.995072 3.970637 4.041607 2.615538 2.554965 4.008998 2.400490 3.055713 2.386593 0.000000 2.515071 3.730740 3.493974 3.486511 4.116363 4.104908 2.164229 2.175704 1.108082 5.216264 4.316433 4.327518 5.191431 4.020815 3.987856 5.178775 2.628315 2.380383 2.635290 1.770572 0.000000 4.835508 2.193777 2.812734 2.815451 2.923344 2.929692 4.281312 4.271881 4.852385 1.099610 2.943209 2.919852 2.655047 4.013692 4.021876 2.676746 5.021038 4.623657 4.996893 5.272452 5.816378 0.000000 4.686845 2.117475 3.436851 2.781180 4.054214 3.710386 4.530219 3.978309 4.884910 1.101882 3.699305 2.499247 4.166115 5.122627 4.703595 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13227 0.85953 0.94113 0.89375 1.20641 1.21190 1.04836 0.44964 0.44030 0.25068 1.15955 0.83071 0.83871 0.79203 1.01759 0.91754 1.03513 0.23149 0.07359 0.22079 1.17442 0.81400 0.73328 0.58781 0.86939 0.92314 0.78324 0.03843 0.23348 0.02511 1.17443 0.81404 0.73368 0.57668 0.90017 0.77148 0.89816 0.08620 0.00778 0.14443 1.17428 0.81422 0.72465 0.61354 0.90566 0.86671 0.89616 0.20485 0.12593 0.15937 1.17429 0.81422 0.72545 0.61166 0.91773 0.90119 0.84778 0.24451 0.17129 0.07612 1.17446 0.81402 0.74467 0.54499 0.86062 0.81485 0.86606 0.09532 0.03114 0.16882 1.17429 0.81417 0.72507 0.62230 0.85430 0.91072 0.89641 0.07140 0.21811 0.17525 1.17427 0.81421 0.72451 0.61773 0.90438 0.87980 0.88835 0.17628 0.12256 0.15090 1.17428 0.81429 0.73574 0.68849 0.84329 0.89826 0.94186 0.14433 0.18636 0.22331 0.51531 0.23020 0.51799 0.25510 0.51783 0.24660 0.51628 0.26216 0.51660 0.26341 0.51848 0.24347 0.51791 0.25705 0.51319 0.27043 0.51626 0.27652 0.51588 0.28377 0.50994 0.25330 0.51811 0.27637 0.51438 0.25630 0.51369 0.25353 0.48188 0.17786 -2.7168 -1.4062 0.2000 3.0657 -66.3342 -62.2377 -59.5603 -5.2100 0.3752 -0.2020 -3.6235 0.4730 3.1505 -5.2100 0.3752 -0.2020 -14.1856 4.2426 -3.3384 -4.9883 -8.8935 -3.4339 6.7474 3.9830 -2.0739 -2.2252 -821.9211 -530.2185 -392.3531 -19.9237 -0.4838 0.0555 0.4941 3.0060 3.3732 -238.3762 -180.1956 -152.6952 -0.6013 -2.6958 7.7433 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731350 0.000000 2.440709 1.504665 0.000000 3.540524 1.507392 2.330673 0.000000 3.857256 2.446915 1.563893 2.473326 0.000000 4.404576 2.439969 2.468443 1.570667 1.565984 0.000000 1.469645 2.419497 1.556530 2.884361 2.611798 3.299165 0.000000 3.123157 2.465049 2.906662 1.549310 3.261743 2.584382 2.564284 0.000000 2.491456 2.927179 2.553029 2.556726 2.984922 3.013124 1.550454 1.553034 0.000000 3.923879 1.482101 2.508191 2.510446 3.146167 3.124743 3.761705 3.800636 4.393959 0.000000 2.683127 2.147558 1.103605 3.311962 2.245702 3.399329 2.182590 3.950572 3.503888 2.647091 0.000000 4.364866 2.146461 3.308043 1.104672 3.404048 2.239928 3.921188 2.192396 3.517492 2.638570 4.177799 0.000000 4.629595 2.995492 2.207524 3.240583 1.104392 2.218295 3.510180 4.271433 4.074339 3.195184 2.434828 3.993061 0.000000 4.131146 3.358854 2.221320 3.238132 1.104805 2.234393 2.708950 3.617213 2.933272 4.217299 2.829260 4.235199 1.778176 0.000000 4.923867 3.364658 3.258921 2.224290 2.234248 1.104048 3.707076 2.672993 3.004862 4.197517 4.253248 2.810675 2.966316 2.409175 0.000000 5.300523 2.963299 3.207095 2.217551 2.215849 1.104584 4.286361 3.494762 4.102324 3.133857 3.953232 2.435511 2.360063 2.982562 1.778713 0.000000 2.066194 3.401657 2.206451 3.877370 2.986928 3.985587 1.104540 3.521582 2.199910 4.622171 2.497468 4.950889 3.771538 2.726153 4.277411 4.967895 0.000000 2.954518 2.695206 3.422666 2.168676 4.128535 3.527595 2.942939 1.106212 2.191288 3.948368 4.326907 2.492379 5.083256 4.567031 3.739815 4.334077 3.956181 0.000000 4.161779 3.435928 3.855638 2.190063 3.866080 2.883735 3.511960 1.106859 2.197269 4.649765 4.939066 2.528461 4.866627 4.086679 2.578022 3.697154 4.347078 1.782789 0.000000 3.427073 3.540250 2.909201 2.951028 2.768851 2.828484 2.183344 2.194737 1.108411 4.910504 3.867173 3.930385 3.847415 2.380581 2.510379 3.917214 2.463169 3.092124 2.446263 0.000000 2.654492 3.820751 3.494676 3.503614 4.056241 4.089041 2.171605 2.198629 1.104610 5.302674 4.325462 4.349905 5.136852 3.889488 3.970554 5.173156 2.568941 2.447218 2.631682 1.778291 0.000000 4.739685 2.189454 2.828706 2.821224 2.911873 2.875839 4.285091 4.293547 4.846813 1.114829 2.953095 2.923943 2.645882 4.009343 3.965842 2.557440 5.033596 4.665959 5.003272 5.136284 5.860510 0.000000 4.490324 2.119991 3.449596 2.789076 4.058916 3.680105 4.510660 4.026591 4.926598 1.104446 3.687326 2.478292 4.171226 5.129127 4.674818 3.571569 5.471872 3.973414 4.770326 5.526808 5.756994 1.796172 0.000000 3.894782 2.118809 2.775713 3.451057 3.683086 4.028198 3.976520 4.564058 4.921728 1.104153 2.470569 3.684215 3.601923 4.683052 5.106672 4.093804 4.703113 4.603171 5.516520 5.502535 5.751681 1.796080 1.786301 0.000000 1.004906 2.094170 2.365188 3.045465 3.831020 4.147459 1.958178 2.884271 2.779763 3.175165 2.654780 3.699610 4.539496 4.351443 4.798613 4.921907 2.829830 2.553586 3.971710 3.773730 3.119580 4.111801 3.597984 3.191459 0.000000 1.7827094 1.3769617 1.1784073 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 4037 LenP2D= 14744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.52D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -442.992438968799 -443.048387516992 -0.055948548193 -443.207780217739 -0.159392700747 -443.209055841725 -0.001275623986 -443.211796188404 -0.002740346680 -443.211844346118 -0.000048157714 -443.211854152133 -0.000009806014 -443.212116165628 -0.000262013496 -443.212116770994 -0.000000605366 -443.212116717483 0.000000053511 -443.212116853750 -0.000000136266 -443.212116855622 -0.000000001872 -443.212116855818 -0.000000000196 -443.212116855817 0.000000000001 -443.212116855819 -0.000000000002 -443.212116856 15 4.411352128487e+02 -2.238743012668e+03 7.512103267198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06889038e+00 -5.53237182e-01 7.86883299e-02 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018706199 0.020112974 -0.011009881 -0.008718193 0.003466844 0.003384264 0.006379445 -0.004951801 0.001488762 0.006445064 -0.000090913 -0.004955093 -0.003544206 0.003284659 0.006616117 -0.005560860 -0.005599692 -0.000547843 -0.000322940 0.001853881 0.009456510 -0.003198579 -0.003286676 -0.010933346 0.002293592 -0.007545151 0.008380952 0.009043925 0.002563077 -0.006806167 0.001642209 -0.002922109 -0.004301330 0.002855602 0.003727746 0.000922321 -0.002201554 0.001334079 0.000658425 0.003215671 -0.000281109 0.001920389 0.001291962 -0.002951786 -0.000762704 -0.002915903 0.000426062 -0.000152862 -0.005953025 -0.003696171 -0.001644357 -0.002618470 0.000539402 0.000420371 0.000104692 -0.002662338 0.000145908 -0.001124583 -0.001412906 0.001390703 -0.000963853 0.001226581 0.002836763 -0.006145261 -0.002751967 0.006149150 -0.001263315 -0.000771497 -0.001479528 0.000151118 0.001418344 0.000939277 -0.007598737 -0.001029533 -0.002116798 0.020112974 0.005251249 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -443.218141960606 -443.218157301768 -0.000015341162 -443.218157250022 0.000000051747 -443.218157403595 -0.000000153574 -443.218157409515 -0.000000005919 -443.218157410585 -0.000000001070 -443.218157410612 -0.000000000027 -443.218157410608 0.000000000004 -443.218157411 8 4.409275376410e+02 -2.239623145523e+03 7.517300988730e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 402653184 MDV= 366325455 LenX= 366325455 LenY= 366308114 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= 8515 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 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 -18.725671 -13.996886 -9.933934 -9.926926 -9.923395 -9.915696 -9.897365 -9.896315 -9.889851 -9.885812 -0.903445 -0.850375 -0.719896 -0.685479 -0.672632 -0.620562 -0.573220 -0.544756 -0.518988 -0.469901 -0.457023 -0.433271 -0.416202 -0.394829 -0.376438 -0.367593 -0.360480 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15.957491 15.957868 15.957903 15.957495 15.957220 2.336379 1.786352 1.475564 1.433215 1.562866 1.446432 1.477019 1.454139 1.346762 1.474996 1.060996 1.131359 1.073981 1.210633 1.331705 1.129809 1.100898 1.259386 1.202561 1.227713 1.389271 1.306162 1.346448 1.373862 1.399580 1.355897 1.890840 2.174208 1.872445 1.306819 1.359928 1.185633 1.233182 1.211006 1.228493 1.261733 1.266193 1.351336 1.300212 1.550436 1.289953 1.444215 1.269643 1.252478 1.157103 1.178226 1.496007 1.374269 1.437801 1.426128 1.695977 1.241432 1.404388 1.503664 1.460198 1.281237 1.699422 1.657071 1.403670 1.487741 1.583068 2.214440 2.058520 1.651662 1.832789 2.540917 2.640892 2.676401 1.996704 2.354778 2.266579 1.706321 1.955097 1.734416 2.089225 2.036032 1.752358 1.789498 1.918051 1.902864 2.349858 2.512635 2.498838 2.496375 2.768536 3.007399 2.992800 3.022425 2.894820 3.042881 2.948121 2.957203 2.798811 2.952650 2.788341 2.703441 2.713016 2.712937 2.711170 2.666818 2.757497 2.743677 2.769552 2.928119 2.842300 2.936293 2.922654 2.993288 4.207742 4.928066 57.416628 57.412534 57.397052 57.412522 57.396506 57.398111 57.374909 57.371179 80.072270 105.848075 4.409275376410D+02 PT656S Thu Mar 1 19:05:31 2018 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.433983 -0.117120 -0.182287 -0.107047 -0.485365 -0.484234 -0.114953 -0.462028 -0.452985 -0.650205 0.254499 0.226908 0.235570 0.221566 0.219986 0.238051 0.225033 0.216386 0.207222 0.200342 0.236760 0.205524 0.229320 0.232783 0.340260 0.00000 -9.91570 -9.89736 -9.89632 -9.88985 -9.88581 -0.90345 -0.85038 -0.71990 -0.68548 -0.67263 -0.62056 -0.57322 -0.54476 -0.51899 -0.46990 -0.45702 -0.43327 -0.41620 -0.39483 -0.37644 -0.36759 -0.36048 -0.35904 -0.35306 -0.33500 -0.31902 -0.31455 -0.29398 -0.28236 -0.27636 -0.27455 -0.24720 -0.19456 -0.17819 0.06109 0.08001 0.09086 0.09655 0.10067 0.11239 0.11497 0.11716 0.13303 0.13855 0.14684 0.14854 0.15764 0.16720 0.17183 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13236 0.85944 0.94494 0.91787 1.15932 1.20719 1.06785 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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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.457002 -0.134977 -0.203449 -0.110391 -0.483385 -0.476373 -0.105918 -0.462822 -0.421040 -0.637736 0.257808 0.230208 0.234022 0.219693 0.217228 0.233223 0.227097 0.224573 0.204505 0.196224 0.232569 0.202490 0.229381 0.233036 0.351038 0.00000 -1.25741011e+00 -5.64041524e-01 2.88382961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1960 -1.4337 0.7330 3.5787 -67.0366 -62.1510 -59.9358 -5.8706 2.6467 0.7715 -3.9955 0.8901 3.1054 -5.8706 2.6467 0.7715 -15.5938 4.3465 -1.3425 -6.4068 -9.4666 3.3641 3.5805 3.4991 -0.0177 1.2090 -797.1640 -533.5476 -390.4566 -18.1967 20.4539 2.2624 9.7530 10.7732 9.6390 -237.8552 -183.6113 -153.8834 9.4668 3.8218 6.1167 0 -443.2181574 6.821E-9 5.026E-5 -2.9705376,0.6617676,2.30877,-4.3646524,1.9677483,0.5735593 C01 [X(C8H15N1O1)] -1.2574101 -0.5640415 0.288383 @ 0.000004203 0.000001289 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AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000268139 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16194.inp" -scrdir="/scratch/" chk=000268139-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 000268139 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000427 0.000111 0.030765 0.008046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.428585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 603.7473360037 130 300 130 39 39 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 25 25 25 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 0 126.0917 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.731351 0.000000 2.440710 1.504665 0.000000 3.540525 1.507392 2.330673 0.000000 3.857256 2.446915 1.563894 2.473327 0.000000 4.404577 2.439969 2.468444 1.570667 1.565984 0.000000 1.469646 2.419497 1.556530 2.884362 2.611798 3.299166 0.000000 3.123157 2.465049 2.906662 1.549310 3.261743 2.584382 2.564284 0.000000 2.491456 2.927178 2.553029 2.556726 2.984921 3.013124 1.550454 1.553034 0.000000 3.923879 1.482101 2.508191 2.510446 3.146168 3.124744 3.761705 3.800635 4.393958 0.000000 2.683128 2.147558 1.103605 3.311962 2.245702 3.399329 2.182591 3.950572 3.503888 2.647091 0.000000 4.364866 2.146460 3.308043 1.104671 3.404047 2.239928 3.921188 2.192396 3.517491 2.638570 4.177799 0.000000 4.629596 2.995492 2.207524 3.240583 1.104392 2.218295 3.510180 4.271432 4.074338 3.195184 2.434828 3.993061 0.000000 4.131147 3.358854 2.221321 3.238133 1.104805 2.234394 2.708950 3.617213 2.933272 4.217300 2.829260 4.235199 1.778176 0.000000 4.923868 3.364659 3.258921 2.224291 2.234248 1.104049 3.707077 2.672993 3.004862 4.197517 4.253248 2.810675 2.966316 2.409175 0.000000 5.300523 2.963298 3.207095 2.217551 2.215848 1.104584 4.286361 3.494762 4.102324 3.133858 3.953232 2.435510 2.360063 2.982562 1.778713 0.000000 2.066194 3.401657 2.206451 3.877370 2.986929 3.985587 1.104539 3.521581 2.199910 4.622171 2.497468 4.950889 3.771538 2.726153 4.277411 4.967895 0.000000 2.954518 2.695206 3.422666 2.168676 4.128535 3.527595 2.942940 1.106212 2.191288 3.948368 4.326908 2.492378 5.083257 4.567032 3.739815 4.334077 3.956181 0.000000 4.161779 3.435928 3.855638 2.190063 3.866079 2.883734 3.511959 1.106859 2.197268 4.649765 4.939065 2.528460 4.866627 4.086679 2.578022 3.697154 4.347078 1.782789 0.000000 3.427073 3.540250 2.909201 2.951029 2.768851 2.828485 2.183343 2.194737 1.108411 4.910504 3.867173 3.930384 3.847415 2.380581 2.510380 3.917215 2.463168 3.092124 2.446264 0.000000 2.654492 3.820751 3.494676 3.503615 4.056241 4.089042 2.171605 2.198629 1.104610 5.302674 4.325462 4.349905 5.136853 3.889489 3.970555 5.173156 2.568941 2.447219 2.631683 1.778291 0.000000 4.739685 2.189453 2.828706 2.821224 2.911873 2.875840 4.285091 4.293546 4.846812 1.114829 2.953094 2.923943 2.645882 4.009344 3.965842 2.557440 5.033596 4.665958 5.003271 5.136284 5.860510 0.000000 4.490324 2.119991 3.449596 2.789075 4.058917 3.680105 4.510660 4.026590 4.926597 1.104447 3.687326 2.478291 4.171227 5.129128 4.674818 3.571569 5.471872 3.973413 4.770325 5.526807 5.756994 1.796172 0.000000 3.894781 2.118808 2.775712 3.451057 3.683086 4.028198 3.976520 4.564057 4.921727 1.104153 2.470569 3.684214 3.601923 4.683053 5.106672 4.093804 4.703113 4.603171 5.516519 5.502535 5.751681 1.796079 1.786301 0.000000 1.004905 2.094171 2.365188 3.045466 3.831021 4.147460 1.958179 2.884271 2.779763 3.175165 2.654781 3.699610 4.539497 4.351444 4.798615 4.921908 2.829830 2.553586 3.971710 3.773730 3.119579 4.111802 3.597984 3.191459 0.000000 C8H15NO 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 0 126.0917 AuxInfo=1/0/N:10,6,8,5,9,4,3,7,2,1/rA:25ONCCCCCCCCHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s1s3;s4;s7s8;s2;s3;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.7827093 1.3769616 1.1784072 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= 4095 NPrTT= 20355 LenC2= 4037 LenP2D= 14744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.52D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -443.010494542764 -443.062739624491 -0.052245081727 -443.212668047357 -0.149928422866 -443.214442950502 -0.001774903145 -443.217937676326 -0.003494725824 -443.218007624653 -0.000069948327 -443.218019504139 -0.000011879486 -443.218097265578 -0.000077761439 -443.218097606308 -0.000000340730 -443.218097671726 -0.000000065418 -443.218097785397 -0.000000113671 -443.218097787282 -0.000000001885 -443.218097787513 -0.000000000231 -443.218097787537 -0.000000000023 -443.218097787524 0.000000000013 -443.218097788 15 4.409279109954e+02 -2.239623339217e+03 7.517299944299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388114. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.55D-15 1.28D-09 XBig12= 7.88D+01 1.49D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.55D-15 1.28D-09 XBig12= 6.29D+00 3.09D-01. 75 vectors produced by pass 2 Test12= 4.55D-15 1.28D-09 XBig12= 1.27D-02 1.07D-02. 75 vectors produced by pass 3 Test12= 4.55D-15 1.28D-09 XBig12= 3.50D-06 1.91D-04. 34 vectors produced by pass 4 Test12= 4.55D-15 1.28D-09 XBig12= 2.14D-10 1.73D-06. 3 vectors produced by pass 5 Test12= 4.55D-15 1.28D-09 XBig12= 1.04D-14 8.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 337 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.298 -1.363 88.691 0.762 -0.630 85.573 144.244 2.304 144.897 2.333 -3.880 141.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT896.300S Thu Mar 1 19:09:24 2018 -18.72567 -13.99689 -9.93392 -9.92693 -9.92339 -9.91570 -9.89736 -9.89632 -9.88985 -9.88580 -0.90345 -0.85038 -0.71989 -0.68548 -0.67263 -0.62056 -0.57322 -0.54476 -0.51899 -0.46990 -0.45700 -0.43327 -0.41620 -0.39483 -0.37644 -0.36760 -0.36048 -0.35905 -0.35307 -0.33500 -0.31903 -0.31455 -0.29399 -0.28236 -0.27636 -0.27455 -0.24720 -0.19456 -0.17819 0.06109 0.08001 0.09088 0.09655 0.10065 0.11238 0.11497 0.11716 0.13302 0.13854 0.14685 0.14853 0.15765 0.16720 0.17183 0.17599 0.18988 0.19272 0.20517 0.21707 0.22102 0.22535 0.23669 0.24927 0.27040 0.27522 0.28864 0.29673 0.30609 0.31443 0.32911 0.33970 0.35197 0.36084 0.38660 0.39423 0.40398 0.42901 0.43312 0.44263 0.45527 0.46068 0.48555 0.48925 0.50082 0.50702 0.55882 0.58388 0.59088 0.63171 0.69426 0.71700 0.76742 0.82681 0.85716 0.88111 0.89817 0.93672 0.95953 0.96944 0.98137 1.01321 1.03775 1.03971 1.06262 1.07083 1.09521 1.10835 1.11796 1.13343 1.16480 1.18683 1.20986 1.24310 1.26351 1.28550 1.35785 1.44830 1.50416 1.51528 1.77328 22.43970 22.56941 22.58297 22.59367 22.63062 22.66440 22.67998 22.69042 31.53913 41.55917 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 O N C C C C C C C C H H H H H H H H H H H H H H H -0.457049 -0.135146 -0.203226 -0.110059 -0.483438 -0.476662 -0.105661 -0.462861 -0.421157 -0.637716 0.257777 0.230177 0.234000 0.219703 0.217273 0.233241 0.227037 0.224556 0.204473 0.196201 0.232566 0.202505 0.229379 0.233054 0.351034 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.106015 -0.135146 0.054551 0.120118 -0.029735 -0.026148 0.121376 -0.033832 0.007610 0.027222 0.00000 -1.20281897e+00 -7.20682251e-01 1.27320731e-01 9.32976458e+01 -1.36300118e+00 8.86910068e+01 7.62317717e-01 -6.29530697e-01 8.55734153e+01 -33.6528 -25.7473 -12.7215 0.0004 0.0005 0.0007 140.2278 155.6839 187.2126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 140.1846 155.6421 187.2103 198.9705 251.4330 300.7786 359.6672 370.0200 400.8892 470.8718 518.5784 644.2083 650.9650 694.3136 738.5553 753.3990 766.9880 806.7393 834.4257 883.6611 912.3182 944.0336 961.9478 968.9607 993.8338 1007.4949 1029.4568 1072.4693 1105.6000 1111.4193 1125.0340 1137.8613 1147.7748 1171.6291 1208.8884 1214.0364 1219.6820 1238.9395 1258.0918 1282.5891 1295.5243 1299.0843 1316.1605 1333.4949 1339.7539 1355.6297 1378.8281 1429.3363 1451.6619 1459.7251 1467.0602 1468.1936 1483.3399 1490.4477 2904.3845 2982.9553 2991.9564 3003.4391 3015.6213 3030.7160 3035.7412 3038.4628 3047.0423 3052.9011 3058.3866 3061.4049 3080.8913 3083.5198 3331.1854 3.9931 2.9455 1.7855 1.1539 2.4532 2.5181 2.6816 2.0879 2.8648 3.5844 3.1154 1.2563 2.3207 3.2318 3.7237 3.0169 1.7576 2.2118 2.0268 2.5869 2.5031 2.3041 2.3979 2.5832 2.0402 2.3085 1.9896 1.7650 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