Gaussian 09 GINC-KIMIK2026 CBGUSER 000278417 EM64L-G09RevD.01 25-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 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2819.inp" -scrdir="/scratch/" chk=000278417.chk nprocshared=4 mem=7GB #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 000278417 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 15 9 11 5 7 9 11 6 17 18 8 19 20 10 12 13 21 22 23 24 25 14 26 27 28 29 30 31 32 16 33 34 35 36 37 1.3737 1.4662 1.2052 1.154 1.5516 1.5346 1.5434 1.4723 1.5325 1.1113 1.1084 1.5353 1.108 1.109 1.4918 1.3424 1.5267 1.108 1.1079 1.1008 1.1014 1.1009 1.4891 1.094 1.0958 1.096 1.0966 1.099 1.1014 1.0999 1.5134 1.1053 1.1047 1.0969 1.1011 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 7 7 9 4 4 4 6 6 17 5 5 5 8 8 19 4 4 10 6 6 6 13 13 21 1 1 2 7 7 7 23 23 24 7 7 14 8 8 8 27 27 28 12 12 12 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 9 11 9 11 11 6 17 18 17 18 18 8 19 20 19 20 20 10 12 12 13 21 22 21 22 22 2 4 4 23 24 25 24 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 117.658 108.9238 111.2481 109.6328 109.9131 110.2635 106.8471 113.3728 108.1786 108.8746 109.7787 110.1953 106.1683 111.0424 110.5865 109.8684 109.6025 109.6554 105.9572 115.868 120.1409 123.9756 111.5031 109.9545 109.9333 109.6333 109.7275 105.9365 122.2346 109.8887 127.8682 111.1384 112.1092 111.9617 107.7306 106.713 106.896 125.0098 121.3126 113.673 111.7416 111.1752 111.6412 107.41 107.3149 107.3177 111.3312 110.4468 113.143 107.221 107.3573 107.0591 109.7725 100.5925 108.5807 113.3588 112.7098 111.0648 111.4456 111.2445 111.7155 107.2464 107.7033 107.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 3 3 11 11 4 4 13 13 -1 -2 179.5024 estimate D2E/DX2|estimate D2E/DX2 179.0152 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 15 15 9 9 9 7 7 7 9 9 9 11 11 11 5 5 9 9 11 11 5 5 7 7 11 11 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 12 12 12 4 4 10 10 6 6 6 21 21 21 22 22 22 7 7 7 26 26 26 1 1 1 33 33 33 34 34 34 1 1 1 1 1 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 4 16 33 34 6 17 18 6 17 18 6 17 18 10 12 10 12 10 12 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 13 21 22 13 21 22 13 21 22 23 24 25 23 24 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 35 36 37 35 36 37 35 36 37 2.5443 -178.4399 77.8922 -162.3815 -45.7259 -178.3379 59.6623 -55.2991 60.3549 -61.645 -176.6063 -57.6056 -179.6055 65.4332 -96.9301 81.6914 25.1884 -156.1901 142.7256 -38.6529 33.9483 -147.1063 -86.7789 92.1665 153.5793 -27.4754 179.6815 57.7784 -58.8365 -59.2149 178.8821 62.2671 57.3734 -64.5297 178.8554 -179.6416 -57.8223 58.4343 -57.1667 64.6526 -179.0908 58.7517 -179.429 -63.1724 -77.9101 42.7202 162.857 103.5275 -135.8422 -15.7054 -179.448 1.3866 -0.9438 179.8908 -60.1978 179.8069 59.9968 177.7973 57.802 -62.0081 61.8451 -58.1502 -177.9603 135.3278 -105.6732 14.3161 -45.4508 73.5483 -166.4624 172.1567 -68.2082 51.619 60.5625 -179.8025 -59.9753 -66.6781 52.957 172.7841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8882 LenP2D= 28857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.19D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00162 0.00252 0.00297 0.00351 0.00410 0.00513 0.00566 0.00620 0.00665 0.01594 0.01851 0.02163 0.02927 0.03508 0.03548 0.03608 0.04734 0.04813 0.04823 0.04906 0.05201 0.05494 0.05559 0.05572 0.05670 0.05851 0.06848 0.06985 0.07150 0.07312 0.07380 0.07481 0.07987 0.08129 0.08234 0.08383 0.09026 0.10114 0.11653 0.11993 0.12205 0.12305 0.13736 0.14853 0.15247 0.15511 0.15986 0.15997 0.16002 0.16005 0.16041 0.16062 0.16116 0.16169 0.16232 0.16379 0.18692 0.20773 0.21243 0.21857 0.22144 0.22927 0.23498 0.24959 0.25086 0.26636 0.27323 0.28133 0.29083 0.29178 0.29786 0.30268 0.31103 0.32323 0.32756 0.32821 0.32829 0.32853 0.32868 0.33108 0.33128 0.33193 0.33383 0.33502 0.33523 0.33615 0.33733 0.33789 0.33844 0.33899 0.33989 0.34076 0.34117 0.34141 0.34476 0.34971 0.35824 0.37149 0.40501 0.50307 0.58908 0.65363 0.92048 1.29375 RFO step: Lambda=-7.35216568D-09. 1 2 0.00086424 0.00000038 0.00000028 0.00000001 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 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 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 2.63391 2.83714 2.35857 2.25233 2.96656 2.96427 2.94655 2.80045 2.91675 2.08435 2.09295 2.92266 2.09302 2.09586 2.86726 2.57705 2.91700 2.09596 2.09634 2.08763 2.09164 2.08116 2.85446 2.07764 2.09079 2.08876 2.09000 2.09291 2.09288 2.08281 2.89175 2.08170 2.08627 2.08969 2.08351 2.08596 2.02684 1.95387 1.95237 1.88648 1.86315 1.93311 1.87371 1.99944 1.88241 1.87723 1.90443 1.91553 1.88114 1.95271 1.92287 1.91400 1.90644 1.90179 1.86377 2.02053 2.08914 2.17319 1.96595 1.90565 1.90735 1.91184 1.91306 1.85677 2.15892 1.93359 2.18948 1.93891 1.94652 1.94237 1.86997 1.88725 1.87562 2.22914 2.05932 1.99469 1.93717 1.94548 1.93670 1.88207 1.87755 1.88215 1.92451 1.92519 1.98370 1.85780 1.88104 1.88667 1.93340 1.80304 1.89034 1.95970 1.94494 1.92644 1.91132 1.93444 1.93784 1.88672 1.88727 1.90493 3.10171 3.10378 0.01087 3.10239 1.46371 -2.71760 -0.67428 -3.12903 1.03010 -0.99455 1.06380 -1.06026 -3.08491 -0.99536 -3.11942 1.13912 -0.72826 2.43919 1.41364 -1.70210 -2.83507 0.33237 0.73274 -2.46000 -1.41010 1.68035 2.79951 -0.39323 -3.13499 1.02386 -1.02269 -1.02301 3.13584 1.08929 1.03465 -1.08968 -3.13624 3.13824 -1.01692 1.00744 -1.01119 1.11684 3.14119 1.01889 -3.13627 -1.11192 -0.81572 1.26914 -2.91969 2.29862 -1.89970 0.19465 3.13414 -0.01747 0.02081 -3.13080 -1.04223 -3.14055 1.04453 3.11643 1.01811 -1.07999 1.08534 -1.01298 -3.11108 2.09872 -2.13750 -0.01549 -1.03317 1.01380 3.13581 3.05928 -1.14385 0.97643 1.05339 3.13344 -1.02946 -1.11803 0.96202 3.08231 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00014 0.00009 0.00004 -0.00003 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00007 0.00003 0.00001 0.00000 0.00001 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0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00017 -0.00010 -0.00002 -0.00007 0.00003 -0.00002 -0.00003 -0.00002 0.00000 0.00004 0.00002 -0.00001 0.00006 -0.00005 0.00004 0.00003 -0.00005 -0.00005 0.00008 -0.00008 0.00000 -0.00003 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00006 -0.00005 -0.00001 -0.00009 -0.00001 -0.00004 0.00006 0.00003 0.00007 0.00007 -0.00006 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00007 0.00001 0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00006 0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00003 -0.00002 -0.00005 0.00006 0.00009 0.00011 0.00003 0.00002 0.00004 0.00007 0.00005 0.00008 0.00016 0.00015 0.00017 0.00066 0.00074 0.00060 0.00068 0.00055 0.00063 0.00057 0.00054 0.00046 0.00043 0.00047 0.00044 0.00063 0.00058 0.00064 0.00062 0.00056 0.00062 0.00064 0.00058 0.00064 0.00014 0.00016 0.00018 0.00015 0.00017 0.00019 0.00009 0.00011 0.00013 -0.00093 -0.00092 -0.00087 -0.00101 -0.00101 -0.00096 -0.00015 -0.00015 -0.00007 -0.00007 0.00011 0.00011 0.00009 0.00005 0.00004 0.00003 0.00007 0.00007 0.00006 0.00069 0.00071 0.00067 0.00068 0.00071 0.00066 0.00021 0.00018 0.00014 0.00021 0.00018 0.00014 0.00016 0.00013 0.00010 2.63388 2.83717 2.35857 2.25232 2.96655 2.96415 2.94663 2.80050 2.91671 2.08436 2.09296 2.92262 2.09302 2.09588 2.86731 2.57706 2.91701 2.09597 2.09635 2.08765 2.09161 2.08114 2.85445 2.07766 2.09079 2.08876 2.09000 2.09290 2.09288 2.08282 2.89177 2.08169 2.08626 2.08967 2.08353 2.08596 2.02688 1.95404 1.95228 1.88646 1.86308 1.93314 1.87369 1.99941 1.88240 1.87723 1.90447 1.91555 1.88113 1.95277 1.92283 1.91404 1.90647 1.90174 1.86373 2.02061 2.08907 2.17319 1.96592 1.90572 1.90735 1.91183 1.91305 1.85675 2.15898 1.93353 2.18947 1.93881 1.94651 1.94233 1.87003 1.88728 1.87568 2.22921 2.05926 1.99467 1.93715 1.94549 1.93670 1.88208 1.87755 1.88215 1.92453 1.92518 1.98371 1.85782 1.88104 1.88664 1.93333 1.80305 1.89035 1.95974 1.94493 1.92646 1.91135 1.93438 1.93784 1.88671 1.88731 1.90493 3.10173 3.10375 0.01086 3.10234 1.46377 -2.71752 -0.67417 -3.12899 1.03012 -0.99451 1.06387 -1.06021 -3.08483 -0.99519 -3.11927 1.13929 -0.72760 2.43992 1.41424 -1.70142 -2.83452 0.33301 0.73331 -2.45946 -1.40964 1.68078 2.79998 -0.39279 -3.13436 1.02444 -1.02206 -1.02240 3.13640 1.08991 1.03529 -1.08910 -3.13559 3.13838 -1.01676 1.00762 -1.01104 1.11701 3.14138 1.01897 -3.13617 -1.11179 -0.81665 1.26822 -2.92056 2.29761 -1.90071 0.19370 3.13399 -0.01762 0.02074 -3.13087 -1.04213 -3.14045 1.04463 3.11647 1.01815 -1.07996 1.08541 -1.01291 -3.11102 2.09940 -2.13679 -0.01482 -1.03249 1.01451 3.13647 3.05949 -1.14368 0.97658 1.05360 3.13362 -1.02931 -1.11786 0.96216 3.08241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.003745 0.000864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.026182e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 10 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 15 9 11 5 7 9 11 6 17 18 8 19 20 10 12 13 21 22 23 24 25 14 26 27 28 29 30 31 32 16 33 34 35 36 37 1.3938 1.5013 1.2481 1.1919 1.5698 1.5686 1.5592 1.4819 1.5435 1.103 1.1075 1.5466 1.1076 1.1091 1.5173 1.3637 1.5436 1.1091 1.1093 1.1047 1.1068 1.1013 1.5105 1.0994 1.1064 1.1053 1.106 1.1075 1.1075 1.1022 1.5303 1.1016 1.104 1.1058 1.1025 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 9 5 5 5 7 7 9 4 4 4 6 6 17 5 5 5 8 8 19 4 4 10 6 6 6 13 13 21 1 1 2 7 7 7 23 23 24 7 7 14 8 8 8 27 27 28 12 12 12 30 30 31 1 1 1 16 16 33 15 15 15 35 35 36 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 7 9 11 9 11 11 6 17 18 17 18 18 8 19 20 19 20 20 10 12 12 13 21 22 21 22 22 2 4 4 23 24 25 24 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 16 33 34 33 34 34 35 36 37 36 37 37 116.1292 111.9483 111.8628 108.0874 106.7509 110.7591 107.3557 114.5596 107.8542 107.5575 109.1158 109.7516 107.7813 111.8821 110.1725 109.6639 109.231 108.9645 106.7864 115.768 119.6991 124.5147 112.6408 109.1856 109.2832 109.5401 109.6105 106.385 123.6969 110.7864 125.4481 111.0912 111.5271 111.2896 107.1416 108.1314 107.4649 127.7201 117.9906 114.287 110.9918 111.4681 110.9647 107.8347 107.5758 107.8391 110.2665 110.3054 113.6578 106.444 107.7755 108.098 110.7755 103.3066 108.3087 112.2827 111.4369 110.377 109.5107 110.8352 111.0299 108.1008 108.1328 109.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 3 11 4 13 -1 177.7147 -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 15 15 9 9 9 7 7 7 9 9 9 11 11 11 5 5 9 9 11 11 5 5 7 7 11 11 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 4 12 12 12 4 4 10 10 6 6 6 21 21 21 22 22 22 7 7 7 26 26 26 1 1 1 33 33 33 34 34 1 1 1 1 1 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 15 15 15 15 15 15 15 15 9 9 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 4 16 33 34 6 17 18 6 17 18 6 17 18 10 12 10 12 10 12 1 2 1 2 1 2 8 19 20 8 19 20 8 19 20 13 21 22 13 21 22 13 21 22 23 24 25 23 24 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 35 36 37 35 36 37 35 36 0.6229 177.7537 83.8645 -155.7071 -38.6333 -179.28 59.0203 -56.9833 60.951 -60.7487 -176.7524 -57.0299 -178.7296 65.2667 -41.7263 139.755 80.9958 -97.5229 -162.4377 19.0436 41.9828 -140.9475 -80.7927 96.2769 160.3998 -22.5306 -179.6217 58.6629 -58.596 -58.6143 179.6704 62.4114 59.2812 -62.4341 -179.6931 179.8079 -58.2652 57.722 -57.9369 63.99 179.9772 58.3778 -179.6953 -63.7081 -46.7373 72.7165 -167.2857 131.7011 -108.845 11.1528 179.5732 -1.0007 1.1922 -179.3817 -59.7156 -179.9405 59.8474 178.5582 58.3333 -61.8788 62.1854 -58.0396 -178.2517 120.2476 -122.4696 -0.8876 -59.1964 58.0863 179.6684 175.284 -65.5379 55.9455 60.3551 179.5332 -58.9834 -64.0582 55.1199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259580 0.000000 4.640907 3.514414 0.000000 2.389982 2.473507 2.626234 0.000000 2.698404 3.661103 3.462853 1.551556 0.000000 3.131057 3.965879 3.683983 2.577255 1.532450 0.000000 3.155883 3.311173 3.469533 1.534617 2.511328 3.902466 0.000000 4.228550 5.435934 5.016626 3.930573 2.528884 1.535334 5.038010 0.000000 1.373745 1.205156 3.418613 1.543442 2.554464 3.072213 2.520064 4.480017 0.000000 2.976375 3.484845 4.768800 2.564787 3.414716 4.766357 1.491787 5.825289 2.780778 0.000000 3.585558 2.802803 1.154015 1.472331 2.471875 2.975969 2.467364 4.388098 2.422226 3.731675 0.000000 4.465291 4.423953 3.554236 2.495156 3.219229 4.605552 1.342372 5.607711 3.743343 2.503114 2.853369 0.000000 5.182348 6.193613 5.758369 5.107976 3.888847 2.531065 6.378833 1.526661 5.425659 7.169037 5.330270 6.974688 0.000000 5.603425 5.610825 4.892460 3.910311 4.564377 6.016307 2.512562 6.902336 4.998668 3.030474 4.297338 1.489090 8.326651 0.000000 1.466208 2.712064 5.754673 3.770252 4.109061 4.249731 4.477752 5.227264 2.430410 4.012126 4.801539 5.813553 5.915755 6.865497 0.000000 2.437488 3.155665 5.923602 4.417260 4.582143 4.193848 5.474872 5.085508 3.102331 5.304814 5.146218 6.754544 5.382692 7.963871 1.513380 0.000000 2.407359 3.990103 4.487576 2.172145 1.111312 2.176233 2.722940 2.768308 2.789504 3.160906 3.419411 3.587202 4.188362 4.729666 3.750781 4.428075 0.000000 3.751866 4.559141 3.573148 2.179089 1.108363 2.179358 2.696537 2.758802 3.504219 3.809387 2.756211 2.926388 4.180640 4.178319 5.186295 5.688235 1.774673 0.000000 3.850911 4.090481 3.013221 2.822811 2.184078 1.108018 4.219539 2.174033 3.426733 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7.179111 3.300587 8.416218 5.032118 3.918280 4.804676 2.160856 9.731274 1.107503 6.596704 7.882081 6.079081 5.874110 7.266838 7.417087 8.423725 8.553601 4.614791 4.702771 3.427877 2.547800 9.943633 10.604498 9.832305 1.774149 0.000000 5.427626 5.559459 5.678959 4.342949 5.241227 6.725043 2.788024 7.729364 5.025824 2.774027 4.942069 2.198314 9.174440 1.102178 6.443473 7.801783 5.232700 5.111055 7.009680 7.081839 7.641649 7.708774 3.634882 3.352319 2.029577 3.135422 9.472590 9.923534 9.417612 1.785139 1.788781 0.000000 2.056417 3.762483 6.760590 4.456148 4.721066 5.112931 4.800168 5.922336 3.281971 4.448688 5.683087 5.830570 6.748933 6.730862 1.101586 2.198525 4.100484 5.719929 5.932992 4.394732 6.742425 5.440764 3.409604 5.063152 4.999759 6.311923 6.253941 7.486058 7.420447 7.744249 6.927382 6.562465 0.000000 2.124673 2.462638 5.901324 4.067845 4.858213 5.226535 4.480978 6.396700 2.583937 4.659991 4.971062 5.200282 7.164294 6.159407 1.104005 2.189833 4.614260 5.870376 5.762382 4.476327 7.195727 6.214737 3.872175 5.501466 5.164391 5.433800 6.671898 8.073873 7.600322 7.177712 6.144107 6.251725 1.810868 0.000000 3.447956 4.118526 7.231476 5.607775 5.851444 5.589745 6.462451 6.394024 4.186943 6.544462 6.409268 7.388080 6.674711 8.512374 2.166750 1.105814 5.545020 6.957047 6.181872 4.547247 7.418032 6.124095 5.627276 7.121444 7.238207 7.539640 5.857512 7.460616 7.207917 9.475415 8.608617 8.588422 2.538533 2.551353 0.000000 2.803765 2.822791 5.604763 4.380572 4.716760 4.291645 5.506407 5.329190 3.023079 5.943672 4.907339 6.359782 5.590986 7.653788 2.181163 1.102549 4.724106 5.806399 4.672537 3.246390 6.314521 5.346156 5.239018 6.492363 6.766359 6.322523 4.868134 6.529353 5.923162 8.510182 7.806781 7.915038 3.110881 2.513270 1.787745 0.000000 2.731018 3.981022 6.456019 4.705527 4.528979 4.091248 5.745115 4.689470 3.606732 5.764885 5.583153 6.862680 4.983157 8.106203 2.184597 1.103845 4.185899 5.608986 4.818483 3.065514 5.736073 4.370338 4.898485 6.105597 6.634360 7.064383 4.211111 5.726775 5.623722 8.974381 8.427220 8.153160 2.552036 3.108004 1.789156 1.797873 0.000000 0.5512756 0.3637488 0.2867580 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= 198 198 198 198 198 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8829 LenP2D= 28531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.27D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 198 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.762594896683 -711.758025369972 0.004569526712 -712.004350228947 -0.246324858975 -711.320398757736 0.683951471212 -712.127471220957 -0.807072463222 -712.184454387833 -0.056983166876 -712.185163227535 -0.000708839702 -712.185202802291 -0.000039574756 -712.185223037590 -0.000020235299 -712.185226045775 -0.000003008185 -712.185179140381 0.000046905395 -712.185179186368 -0.000000045987 -712.185179389801 -0.000000203433 -712.185179504750 -0.000000114949 -712.185179522623 -0.000000017873 -712.185179523224 -0.000000000601 -712.185179523238 -0.000000000014 -712.185179523296 -0.000000000058 -712.185179523 18 7.093621834721e+02 -3.966453143840e+03 1.390894814623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21324930e-01 1.36215375e+00 -1.62918747e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 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 0.002803573 -0.003608175 -0.017951037 -0.011044139 -0.000337403 0.067034292 0.034217814 -0.058496283 0.053453001 0.003424014 -0.002703525 0.003199770 0.002885497 0.002866087 -0.007813560 0.000814831 0.000391170 -0.000636075 0.000409474 0.007266250 0.003705964 -0.000439403 0.000190950 -0.000703579 0.009860848 -0.005093586 -0.049836954 -0.011823395 0.006912037 -0.008288611 -0.031130576 0.053047619 -0.049688687 -0.000301806 -0.013182998 -0.004049099 0.005284443 0.000501601 -0.003191154 -0.009583878 -0.003541786 -0.005364283 -0.007115620 0.006383245 -0.006222615 0.007581726 0.001726316 0.008083047 0.001014101 -0.002386594 0.003195607 -0.000365708 -0.000388075 0.003216275 -0.000101326 -0.001413159 -0.000997987 0.000400626 -0.000143910 -0.001778698 -0.000431662 -0.001175590 0.000452457 -0.001047280 0.000791144 0.000071474 -0.001439799 0.002930916 0.004118707 0.000721665 0.001104725 0.000291504 -0.000534998 -0.000134703 0.000662563 0.004861100 0.000820371 0.004026906 -0.001052730 0.005990710 0.003245980 0.004423699 0.000976655 -0.004917119 0.001741344 -0.004572025 0.003841638 0.000858902 -0.004048065 -0.002710452 -0.002198481 -0.003514584 0.002402580 -0.001569169 0.000061500 -0.000443847 -0.000338187 0.005040302 0.005678316 0.000535092 0.002698307 0.000716111 -0.001702493 0.005476255 0.000694496 -0.001362446 -0.000924022 0.001479334 0.001744346 0.000488323 -0.004976267 0.067034292 0.014312636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -712.201578449510 -712.201586940647 -0.000008491137 -712.201586860001 0.000000080646 -712.201586956432 -0.000000096431 -712.201586958798 -0.000000002366 -712.201586960433 -0.000000001635 -712.201586960503 -0.000000000070 -712.201586960516 -0.000000000013 -712.201586961 8 7.084883517703e+02 -3.924713667160e+03 1.370644103143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 939524096 MDV= 729183881 LenX= 729183881 LenY= 729142636 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85926 0.94843 0.91013 1.24396 0.98174 1.18834 0.46448 0.16275 0.39088 1.13254 0.85912 0.97785 0.85491 1.02260 1.29881 1.05383 0.36897 0.43342 0.20208 1.16044 0.82960 0.95215 0.75962 0.87124 0.96292 0.87530 0.21006 0.18531 0.20444 1.17434 0.81375 0.72523 0.64803 0.89125 0.83729 0.87371 -0.02599 -0.00288 -0.04789 1.17430 0.81414 0.72162 0.68602 0.86604 0.93444 0.85500 0.05769 0.21196 0.13389 1.17428 0.81418 0.72131 0.64392 0.85670 0.92154 0.88509 0.05811 0.16545 0.12708 1.17446 0.81388 0.74847 0.40403 0.83041 0.87268 0.84085 -0.03443 0.00014 0.01523 1.17430 0.81428 0.72345 0.61420 0.86250 0.91231 0.87589 0.05332 0.18197 0.14454 1.17465 0.81383 0.80008 0.29196 0.72954 0.82964 0.86799 0.18936 0.03847 0.05906 1.17417 0.81426 0.71899 0.75238 0.92414 0.91990 0.89367 0.22213 0.23097 0.19278 1.17463 0.81359 0.78143 0.36671 0.81029 0.87616 0.81962 0.22660 0.18002 0.19626 1.17443 0.81405 0.75015 0.54385 0.87308 0.85972 0.85080 0.04436 0.14365 0.19244 1.17426 0.81436 0.72465 0.68695 0.87311 0.91502 0.91286 0.15109 0.22779 0.21801 1.17420 0.81433 0.72379 0.72032 0.88232 0.92076 0.92449 0.15837 0.21885 0.21009 1.17446 0.81418 0.75171 0.60843 0.92659 0.74894 0.89419 0.11743 0.08031 0.14786 1.17422 0.81440 0.72762 0.67701 0.87405 0.92029 0.92591 0.13526 0.20564 0.20918 0.51344 0.24479 0.51131 0.26915 0.51249 0.25921 0.51362 0.28929 0.51384 0.28726 0.51417 0.29179 0.50690 0.23303 0.50890 0.25156 0.51162 0.26594 0.51376 0.24795 0.51089 0.28014 0.51128 0.27175 0.51049 0.27190 0.50603 0.25982 0.50623 0.26083 0.51248 0.27035 0.51605 0.26076 0.51008 0.25068 0.50650 0.27196 0.50778 0.23568 0.50849 0.26702 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 O O N 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 -0.282393 -0.204123 -0.011093 0.113162 -0.455099 -0.367661 0.334285 -0.356753 0.205433 -0.843394 -0.245300 -0.246539 -0.698105 -0.747532 -0.264087 -0.663583 0.241767 0.219541 0.228295 0.197089 0.198905 0.194046 0.260071 0.239536 0.222446 0.238288 0.208971 0.216969 0.217608 0.234150 0.232941 0.217175 0.223187 0.239238 0.221532 0.256539 0.224488 0.00000 -7.65688468e-01 1.60092766e+00 -1.35034662e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9462 4.0692 -3.4322 5.6680 -91.8768 -95.7301 -103.7024 5.5820 -1.1634 8.5184 5.2263 1.3730 -6.5993 5.5820 -1.1634 8.5184 -23.1826 66.6537 20.2661 -31.5283 -5.0317 7.0137 -1.1006 14.6457 15.3875 4.8872 -2778.2686 -2015.0270 -1121.0441 -335.8593 189.7894 -323.0210 -41.5804 193.0486 -115.4583 -781.6947 -639.6342 -525.0209 -36.8425 33.9100 -116.3510 0 -712.201587 9.031E-9 8.824E-6 3.8856237,1.0207976,-4.9064214,4.1501096,-0.8649562,6.3332286 C01 [X(C13H21N1O2)] -0.7656885 1.6009277 -1.3503466 @ 0.000002544 -0.000023167 0.000000491 -0.000001651 -0.000010014 0.000007759 -0.000006170 0.000006839 -0.000005982 -0.000031155 -0.000020692 -0.000036685 0.000019920 0.000003852 0.000010356 -0.000004777 0.000001615 -0.000011162 0.000023240 0.000015452 0.000021990 -0.000007520 -0.000001812 0.000008076 0.000002907 0.000029260 -0.000001139 -0.000007053 0.000003565 -0.000025694 0.000011740 -0.000013438 0.000009103 -0.000013580 0.000001446 -0.000003417 0.000002740 -0.000002227 0.000001613 0.000004074 -0.000004011 0.000003519 -0.000009269 0.000013440 0.000005659 0.000004076 0.000004822 -0.000000823 -0.000000626 0.000002566 -0.000002285 -0.000003379 -0.000002496 0.000000601 -0.000001269 -0.000002701 0.000000739 0.000003761 -0.000000432 0.000003043 0.000001809 0.000002508 -0.000003016 0.000001223 0.000001646 0.000000290 0.000000500 0.000003843 0.000007017 0.000000408 0.000001194 0.000003137 0.000003184 0.000000580 0.000001806 0.000004626 -0.000002487 -0.000002492 -0.000000716 0.000000198 0.000003867 0.000000861 0.000000309 0.000000694 0.000000092 -0.000001178 0.000000718 -0.000001547 0.000002010 -0.000004738 -0.000000772 0.000002853 -0.000002780 -0.000002254 0.000002315 -0.000004513 0.000001262 -0.000002330 0.000002041 0.000001151 -0.000000381 0.000001610 0.000001061 -0.000005995 0.000004485 0.000000363 -0.000005285 0.000003480 0.000000195 -0.000001667 0.000002631 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278417 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31129.inp" -scrdir="/scratch/" chk=000278417-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 000278417 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 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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| 0.000244 0.000061 0.047393 0.017379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.947520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1133.3796205073 202 468 202 61 61 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 37 37 37 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330388 0.000000 4.765470 3.536549 0.000000 2.432380 2.499265 2.672849 0.000000 2.821296 3.698751 3.468236 1.569836 0.000000 3.351588 4.006020 3.680650 2.619331 1.543477 0.000000 3.099645 3.332451 3.553785 1.568626 2.601111 3.999902 0.000000 4.454641 5.490502 5.019015 3.985308 2.560013 1.546603 5.159720 0.000000 1.393806 1.248099 3.493190 1.559245 2.592035 3.144413 2.510316 4.558585 0.000000 3.187172 4.276892 4.971410 2.613831 2.990250 4.483028 1.517289 5.328990 3.259978 0.000000 3.660771 2.793606 1.191882 1.481935 2.470840 2.989895 2.510892 4.417689 2.450705 3.870331 0.000000 4.215111 3.796317 3.518279 2.537710 3.764452 5.058473 1.363714 6.289466 3.369191 2.550826 2.808989 0.000000 5.454884 6.264592 5.783043 5.190428 3.941961 2.571528 6.520333 1.543612 5.534601 6.794177 5.390126 7.594495 0.000000 5.389992 5.084249 4.877282 3.991816 5.089818 6.477212 2.581068 7.611834 4.716614 3.148170 4.290936 1.510517 8.983063 0.000000 1.501348 2.764848 5.894255 3.830435 4.273339 4.535207 4.414776 5.545972 2.457617 4.420706 4.888911 5.374977 6.302236 6.431069 0.000000 2.495105 3.304649 6.231927 4.562723 4.759334 4.504480 5.513062 5.380576 3.208587 5.664795 5.378856 6.491738 5.765788 7.693999 1.530251 0.000000 2.494919 4.041154 4.494615 2.177777 1.102989 2.171158 2.805022 2.782764 2.811572 2.619268 3.413465 4.132449 4.220603 5.300544 3.894465 4.509155 0.000000 3.849820 4.575862 3.538749 2.177155 1.107540 2.182743 2.785485 2.799789 3.526112 3.152028 2.728255 3.769072 4.238679 4.966289 5.330408 5.866381 1.785875 0.000000 4.070161 4.120705 2.997857 2.867247 2.188172 1.107578 4.312901 2.178794 3.507636 5.089918 2.648990 5.139761 2.796369 6.600212 5.218118 5.109751 3.092336 2.540287 0.000000 2.822883 3.515937 4.077495 2.859374 2.182766 1.109083 4.312102 2.176451 2.785231 4.764982 3.343894 5.397034 2.796266 6.838596 3.742852 3.481769 2.521413 3.098901 1.779417 0.000000 5.165583 6.118716 5.073445 4.261505 2.784298 2.179362 5.254803 1.109136 5.148145 5.417995 4.570163 6.294059 2.181326 7.531336 6.394517 6.379407 3.109082 2.565305 2.531783 3.091080 0.000000 4.254486 5.728273 5.775273 4.256334 2.781574 2.180778 5.254826 1.109338 4.686089 5.116134 5.003744 6.505750 2.182385 7.741271 5.261883 5.169407 2.545692 3.120698 3.093269 2.528216 1.776228 0.000000 2.439856 4.000564 5.398869 2.793796 3.062733 4.375317 2.174614 5.192241 2.942721 1.104726 4.225042 3.329987 6.581800 4.017158 3.522706 4.810412 2.417556 3.540069 5.135988 4.426731 5.483139 4.827982 0.000000 3.766219 5.043986 5.237197 2.996559 2.825460 4.321516 2.181689 4.887338 3.918210 1.106847 4.185505 3.215495 6.414631 3.778592 5.091474 6.192859 2.375073 2.696009 4.975165 4.796115 4.807931 4.625245 1.779413 0.000000 4.028208 4.960224 5.709682 3.554126 4.074802 5.577531 2.174499 6.411504 4.094213 1.101301 4.679670 2.699702 7.888238 2.727262 5.079190 6.446290 3.703533 4.140680 6.145574 5.845076 6.450679 6.167174 1.786201 1.780353 0.000000 4.583048 3.609116 2.765614 2.685679 4.035827 5.096068 2.115616 6.433556 3.465506 3.526673 2.365725 1.099441 7.603303 2.203763 5.687386 6.637560 4.632321 4.055886 4.950951 5.419736 6.449785 6.815367 4.207205 4.134575 3.786809 0.000000 5.183331 6.001048 6.076040 5.352169 4.267052 2.836425 6.751420 2.197833 5.376969 7.016103 5.629476 7.859193 1.106396 9.281401 5.792462 5.039047 4.442903 4.804666 3.156746 2.607447 3.107850 2.549179 6.648925 6.773079 8.111994 7.859229 0.000000 6.326965 7.313618 6.777891 6.123599 4.757577 3.535767 7.358680 2.203032 6.523411 7.489373 6.384232 8.466941 1.105323 9.802448 7.151442 6.606113 4.905838 4.924956 3.813381 3.811507 2.529829 2.529163 7.274670 6.989952 8.562958 8.537986 1.787441 0.000000 5.958754 6.379347 5.412544 5.357527 4.269114 2.836867 6.751848 2.197178 5.787979 7.239807 5.248005 7.684743 1.105982 9.106505 6.844184 6.282086 4.789238 4.461725 2.608912 3.161121 2.545389 3.108019 7.140908 6.898622 8.330060 7.544172 1.785026 1.787157 0.000000 6.284067 5.892056 5.030542 4.590241 5.566298 6.923736 3.288881 7.989910 5.526550 3.907650 4.644928 2.160378 9.354386 1.107522 7.411942 8.611511 5.889207 5.241080 6.932645 7.417646 7.768795 8.204396 4.888536 4.307306 3.526217 2.553965 9.758659 10.140193 9.393750 0.000000 5.753278 5.159210 5.311032 4.593323 5.866920 7.179111 3.300587 8.416218 5.032118 3.918280 4.804676 2.160856 9.731274 1.107502 6.596703 7.882082 6.079081 5.874110 7.266838 7.417087 8.423725 8.553601 4.614791 4.702771 3.427876 2.547800 9.943633 10.604499 9.832305 1.774149 0.000000 5.427626 5.559459 5.678958 4.342949 5.241227 6.725043 2.788024 7.729364 5.025824 2.774027 4.942068 2.198313 9.174440 1.102177 6.443473 7.801783 5.232700 5.111055 7.009680 7.081838 7.641648 7.708774 3.634883 3.352319 2.029577 3.135421 9.472590 9.923534 9.417612 1.785139 1.788781 0.000000 2.056416 3.762483 6.760590 4.456148 4.721066 5.112930 4.800168 5.922336 3.281971 4.448688 5.683087 5.830570 6.748932 6.730862 1.101586 2.198526 4.100484 5.719928 5.932991 4.394731 6.742424 5.440764 3.409604 5.063152 4.999759 6.311922 6.253941 7.486058 7.420447 7.744249 6.927382 6.562464 0.000000 2.124673 2.462638 5.901325 4.067845 4.858214 5.226535 4.480978 6.396701 2.583937 4.659992 4.971063 5.200282 7.164295 6.159407 1.104005 2.189833 4.614260 5.870376 5.762382 4.476327 7.195727 6.214738 3.872175 5.501466 5.164391 5.433800 6.671898 8.073874 7.600323 7.177712 6.144106 6.251725 1.810868 0.000000 3.447955 4.118525 7.231476 5.607774 5.851444 5.589744 6.462450 6.394024 4.186943 6.544462 6.409268 7.388080 6.674711 8.512374 2.166750 1.105813 5.545020 6.957047 6.181871 4.547247 7.418031 6.124095 5.627275 7.121443 7.238207 7.539640 5.857512 7.460616 7.207917 9.475415 8.608617 8.588421 2.538533 2.551354 0.000000 2.803764 2.822790 5.604763 4.380572 4.716760 4.291645 5.506407 5.329191 3.023079 5.943672 4.907339 6.359782 5.590986 7.653788 2.181164 1.102549 4.724106 5.806399 4.672537 3.246390 6.314521 5.346156 5.239018 6.492363 6.766359 6.322522 4.868134 6.529353 5.923162 8.510182 7.806781 7.915038 3.110881 2.513270 1.787745 0.000000 2.731017 3.981022 6.456019 4.705527 4.528980 4.091248 5.745115 4.689471 3.606733 5.764885 5.583154 6.862680 4.983158 8.106204 2.184598 1.103845 4.185900 5.608986 4.818483 3.065515 5.736073 4.370338 4.898485 6.105597 6.634360 7.064383 4.211111 5.726775 5.623723 8.974382 8.427220 8.153160 2.552036 3.108004 1.789156 1.797874 0.000000 C13H21NO2 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 0 202.1445999999999 AuxInfo=1/0/N:13,14,16,10,8,12,15,6,5,11,7,9,4,3,2,1/CRV:6.3,10.2,11.3,12.3,14.1,15.1/rA:37OO1N1CCCC3CC3CC2C3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s1s2s4;s7;s3s4;s7;s8;s12;s1;s15;s5;s5;s6;s6;s8;s8;s10;s10;s10;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5512755 0.3637488 0.2867580 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= 9591 NPrTT= 47985 LenC2= 8829 LenP2D= 28531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.27D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -711.788383211426 -711.714160566009 0.074222645417 -711.980012577282 -0.265852011273 -712.076969136204 -0.096956558923 -712.193137378147 -0.116168241943 -712.199568757577 -0.006431379429 -712.200997736076 -0.001428978499 -712.201378285130 -0.000380549054 -712.201392825020 -0.000014539890 -712.201528772956 -0.000135947936 -712.201527822275 0.000000950681 -712.201529240403 -0.000001418128 -712.201529249265 -0.000000008862 -712.201529355550 -0.000000106285 -712.201529361612 -0.000000006062 -712.201529361624 -0.000000000013 -712.201529361661 -0.000000000037 -712.201529361684 -0.000000000023 -712.201529362 18 7.084885944177e+02 -3.924713918341e+03 1.370644174054e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 939524096 MDV= 729183541 LenX= 729183541 LenY= 729142296 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390149. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.60D-15 1.00D-09 XBig12= 1.87D+02 6.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.60D-15 1.00D-09 XBig12= 1.13D+02 3.52D+00. 111 vectors produced by pass 2 Test12= 8.60D-15 1.00D-09 XBig12= 3.14D-01 4.54D-02. 111 vectors produced by pass 3 Test12= 8.60D-15 1.00D-09 XBig12= 1.26D-04 8.31D-04. 52 vectors produced by pass 4 Test12= 8.60D-15 1.00D-09 XBig12= 8.62D-09 1.84D-05. 3 vectors produced by pass 5 Test12= 8.60D-15 1.00D-09 XBig12= 7.79D-13 7.79D-08. 2 vectors produced by pass 6 Test12= 8.60D-15 1.00D-09 XBig12= 3.60D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 501 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.011 10.345 140.435 -5.735 -8.823 139.927 250.735 20.883 222.558 -30.099 -25.314 278.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2513.800S 2018-03-25T13:22:44.000+02:00 -18.81820 -18.77081 -14.01057 -10.04158 -9.97342 -9.96770 -9.94430 -9.92815 -9.91181 -9.90726 -9.90251 -9.89697 -9.89621 -9.89497 -9.89457 -9.88268 -1.01946 -0.94240 -0.83592 -0.77908 -0.72753 -0.71291 -0.69665 -0.65944 -0.64500 -0.60886 -0.59194 -0.56435 -0.52623 -0.52299 -0.48896 -0.47644 -0.44783 -0.42906 -0.42457 -0.41638 -0.40842 -0.39524 -0.38061 -0.37524 -0.37275 -0.36732 -0.36268 -0.36085 -0.35185 -0.34710 -0.33689 -0.33533 -0.33173 -0.31406 -0.30954 -0.30799 -0.29882 -0.29393 -0.29146 -0.28408 -0.28309 -0.27888 -0.26719 -0.24083 -0.21477 -0.06312 -0.01929 -0.01183 -0.00407 0.03946 0.07267 0.07521 0.08647 0.08843 0.09623 0.10396 0.11042 0.11728 0.12072 0.12624 0.12906 0.13747 0.14156 0.14443 0.15004 0.15464 0.16041 0.16600 0.16917 0.17469 0.17736 0.17839 0.18011 0.18796 0.19408 0.20154 0.20831 0.21046 0.21993 0.22465 0.23436 0.24522 0.25032 0.25625 0.26422 0.26791 0.27128 0.27629 0.27900 0.28677 0.29140 0.30091 0.30785 0.31583 0.32080 0.32615 0.34086 0.34444 0.35583 0.36414 0.37889 0.38587 0.38885 0.39018 0.41456 0.41777 0.43830 0.44164 0.44897 0.45506 0.47167 0.48927 0.49790 0.50240 0.52086 0.52310 0.54785 0.55322 0.56107 0.58861 0.59625 0.62257 0.64808 0.66194 0.68286 0.74750 0.76062 0.76993 0.78625 0.80391 0.82494 0.83950 0.85431 0.87203 0.88802 0.89454 0.91162 0.93392 0.94563 0.95953 0.98536 1.00481 1.01174 1.03305 1.03871 1.05453 1.06012 1.06463 1.07371 1.08468 1.09540 1.11496 1.12386 1.13646 1.14773 1.16086 1.17030 1.18378 1.22282 1.23010 1.25442 1.28115 1.30784 1.33014 1.35949 1.37200 1.40662 1.50825 1.69432 1.76508 22.36879 22.47869 22.50240 22.52908 22.57027 22.60142 22.61317 22.62090 22.63698 22.65269 22.68344 22.69217 22.75107 31.50457 41.50657 41.55751 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 O O N 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 -0.282489 -0.204124 -0.011154 0.113184 -0.455095 -0.367642 0.334267 -0.356779 0.205556 -0.843434 -0.245222 -0.246288 -0.698127 -0.747641 -0.264007 -0.663697 0.241744 0.219522 0.228284 0.197074 0.198907 0.194056 0.260038 0.239537 0.222447 0.238199 0.208977 0.216982 0.217617 0.234149 0.232953 0.217191 0.223177 0.239209 0.221554 0.256558 0.224520 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.282489 -0.204124 -0.011154 0.113184 0.006171 0.057715 0.334267 0.036184 0.205556 -0.121413 -0.245222 -0.008089 -0.054551 -0.063348 0.198379 0.038934 0.00000 2.66754910e-01 9.04619431e-01 -2.02083148e+00 1.75011098e+02 1.03450994e+01 1.40434983e+02 -5.73546818e+00 -8.82348261e+00 1.39926654e+02 -5.1478 -2.7443 -0.0007 -0.0005 -0.0005 7.9503 30.1250 36.7288 44.2173 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8670 36.7018 44.0441 62.7253 70.3512 85.4847 87.4018 111.8781 127.5265 132.6096 141.5634 152.0951 186.7744 205.0085 224.0599 226.1671 240.1095 251.7845 263.3443 297.7657 328.1329 357.7082 391.9680 415.6539 440.8810 451.2911 474.1155 490.1754 605.7058 642.8483 689.4855 731.5624 737.0126 777.0328 808.2235 815.6896 851.7459 856.4880 900.2710 901.9536 964.5165 984.3050 1005.7971 1011.5090 1042.5506 1043.8562 1049.2595 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