Gaussian 09 GINC-KIMIK2035 CBGUSER 000185514 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 258.21269999999987 0 1 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24970.inp" -scrdir="/scratch/" chk=000185514.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 000185514 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 4 5 8 6 7 10 11 17 6 22 23 7 24 25 26 27 28 29 9 12 11 13 30 31 32 16 17 33 14 34 15 18 16 19 35 36 20 37 21 38 21 39 40 1.4988 1.5026 1.4379 1.5006 1.5007 1.4929 1.4078 1.3187 1.5426 1.1115 1.1128 1.541 1.114 1.1104 1.1112 1.1118 1.1115 1.1115 1.4618 1.3743 1.4395 1.399 1.0998 1.1023 1.1022 1.4029 1.4396 1.0849 1.4046 1.0931 1.4323 1.4444 1.402 1.4454 1.0919 1.0985 1.3629 1.089 1.3626 1.0894 1.4382 1.0885 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 5 6 6 7 11 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 9 8 8 11 2 2 2 30 30 31 3 3 9 8 8 17 9 9 14 13 13 15 14 14 16 11 11 15 3 3 12 14 14 20 15 15 21 18 18 21 19 19 20 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 10 10 17 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 12 12 11 13 13 30 31 32 31 32 32 9 16 16 17 33 33 14 34 34 15 18 18 16 19 19 15 35 35 12 36 36 20 37 37 21 38 38 21 39 39 20 40 40 110.1619 115.6098 113.5638 109.6941 110.452 110.4446 118.296 108.5681 108.6892 112.584 109.451 109.623 107.885 108.8674 111.4227 109.6786 109.7363 109.987 107.1348 109.364 108.2037 113.0609 109.0546 109.7311 107.3309 109.133 113.0729 108.1839 109.892 109.1125 107.3562 117.0577 123.8346 119.0195 117.2817 123.9333 118.7503 115.1403 108.9208 108.9601 108.3463 108.3802 106.7756 121.8535 117.8575 120.2801 119.521 122.6085 117.8529 121.1672 119.5834 119.2395 119.7128 121.505 118.7822 119.5821 118.7608 121.6537 120.4207 118.925 120.6513 123.9322 117.3368 118.7226 120.7255 118.0315 121.243 120.6468 117.9372 121.416 120.477 121.3526 118.1704 120.604 121.2627 118.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 17 17 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 12 12 1 1 9 9 8 8 13 13 8 8 11 11 3 3 9 9 8 8 33 33 9 9 34 34 13 13 18 18 13 13 15 15 14 14 19 19 14 14 16 16 14 14 37 37 15 15 38 38 18 18 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 12 9 12 4 26 27 4 26 27 5 28 29 5 28 29 30 31 32 30 31 32 9 16 12 36 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 11 13 11 13 17 33 17 33 3 16 3 16 14 34 14 34 15 35 15 35 3 36 3 36 15 18 15 18 16 19 16 19 20 37 20 37 11 35 11 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 40 -60.6301 -179.608 60.9313 168.9595 49.9816 -69.479 60.743 -60.4173 -178.8701 -167.7677 71.072 -47.3808 -157.1364 19.4088 74.1044 -109.3503 -60.6571 -179.3328 61.928 177.3748 58.6991 -60.0401 60.4455 -62.1864 179.0487 -177.582 59.7861 -58.9787 60.6366 -61.2623 -177.3902 -60.8884 177.2127 61.0849 -0.2346 178.685 2.064 -179.0088 60.1289 178.2744 -64.4226 178.6265 -63.228 54.075 -63.2294 54.9161 172.2191 -59.9373 64.5809 -177.9588 62.2494 -173.2324 -55.7722 179.8663 -55.6155 61.8447 -179.8995 2.2744 3.3821 -174.4441 -178.2704 3.2886 -1.7888 179.7702 -2.4385 178.6677 175.5044 -3.3895 -179.2735 1.8773 2.9302 -175.919 -177.3988 1.9776 1.5384 -179.0851 -1.0488 -179.9621 177.4659 -1.4474 -0.6411 179.4679 178.212 -1.679 -1.2696 179.3885 178.6243 -0.7175 -179.5348 0.4929 0.5732 -179.3991 0.7934 -178.5722 -179.8844 0.75 0.4139 -179.6412 -178.9137 1.0312 -0.1037 179.9399 179.8677 -0.0887 0.0584 179.9828 -179.8846 0.0399 -0.2195 179.8538 179.7383 -0.1884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11861 LenP2D= 38031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.90D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.00464 0.00547 0.00727 0.00947 0.01351 0.01608 0.01645 0.01670 0.01689 0.01744 0.01838 0.01857 0.01870 0.01886 0.01924 0.01957 0.02024 0.02036 0.02048 0.02058 0.02078 0.02080 0.02181 0.02248 0.02325 0.02471 0.03210 0.04034 0.04451 0.04693 0.05310 0.05550 0.06059 0.06270 0.06840 0.07277 0.07624 0.08572 0.08748 0.08802 0.08974 0.08981 0.09631 0.12753 0.14343 0.14600 0.15803 0.15987 0.15998 0.16000 0.16000 0.16000 0.16007 0.16018 0.16059 0.16135 0.16286 0.17218 0.19470 0.21437 0.22000 0.22320 0.22486 0.22522 0.23864 0.24120 0.24562 0.24904 0.24948 0.27122 0.27556 0.28554 0.29164 0.30577 0.31427 0.32085 0.32210 0.32351 0.32428 0.32443 0.32469 0.32544 0.32680 0.32748 0.33045 0.33433 0.33475 0.33849 0.33883 0.34474 0.34593 0.34892 0.34912 0.34960 0.35104 0.35514 0.35556 0.36595 0.37199 0.37423 0.38173 0.39199 0.39368 0.41371 0.41685 0.42957 0.44661 0.45261 0.46843 0.49145 0.50156 0.54413 0.59011 RFO step: Lambda=-4.46572507D-07. 1 2 3 0.00108433 0.00000175 0.00000000 0.00000675 0.00000674 0.00000674 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.79622 2.81749 2.66845 2.79755 2.79813 2.78727 2.64590 2.53663 2.91125 2.08619 2.10531 2.90299 2.10337 2.07855 2.09049 2.11738 2.11957 2.09026 2.76524 2.65582 2.76464 2.67196 2.11532 2.08768 2.08777 2.67205 2.70496 2.06581 2.68145 2.07067 2.75581 2.72198 2.67618 2.72328 2.06944 2.07429 2.63107 2.07277 2.63003 2.07176 2.71893 2.07036 2.07036 1.93862 2.07578 2.08726 1.93313 1.96565 1.96681 2.03241 1.91415 1.90268 1.94331 1.90494 1.90281 1.89554 1.92575 1.90474 1.92067 1.89359 1.93489 1.88327 1.93568 1.89658 1.94908 1.90259 1.89518 1.88355 1.91795 1.95089 1.89652 1.90454 1.90871 1.88461 2.10179 2.13373 2.04669 2.05243 2.15716 2.07174 1.97927 1.91390 1.91308 1.88520 1.88547 1.88438 2.14910 2.05046 2.08296 2.09724 2.11570 2.06812 2.12584 2.08543 2.07091 2.08140 2.12940 2.07237 2.07569 2.07417 2.13290 2.12502 2.04784 2.10994 2.18190 2.02512 2.07542 2.10963 2.07294 2.10061 2.10857 2.07084 2.10377 2.10068 2.09858 2.08392 2.10082 2.09849 2.08388 -0.99528 -3.07999 1.11226 2.75971 0.67499 -1.41594 1.01001 -1.06908 -3.13252 -2.74953 1.45458 -0.60887 -2.78381 0.30894 1.02360 -2.16684 -1.01210 -3.10314 1.10433 3.05067 0.95963 -1.11609 1.00981 -1.10747 3.09765 -3.05360 1.11231 -0.96576 1.09718 -1.01165 -3.07743 -1.10523 3.06913 1.00335 -0.02185 3.08003 0.06237 -3.12124 0.99531 3.08276 -1.15255 3.07864 -1.11710 0.93079 -1.13658 0.95087 2.99875 -1.00367 1.14116 -3.08406 1.08218 -3.05617 -0.99821 -3.13597 -0.99114 1.06683 -3.06770 0.14039 0.12036 -2.95474 3.10165 0.03111 -0.08733 3.12532 -0.06925 3.11276 3.00920 -0.09198 -3.13459 0.05605 0.07419 -3.01835 -3.05939 0.05285 0.04405 -3.12689 -0.00679 -3.10526 3.06567 -0.03280 -0.00769 3.14015 3.08525 -0.05009 -0.04191 3.13020 3.09364 -0.01744 -3.13231 0.00351 0.01550 -3.13186 0.02288 -3.08832 3.13288 0.02167 0.00845 -3.13757 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0.00026 -0.00024 0.00020 0.00013 0.00003 -0.00062 -0.00069 -0.00079 -0.00030 -0.00006 0.00005 0.00036 0.00060 0.00071 -0.00093 -0.00031 -0.00165 -0.00103 0.00025 0.00016 -0.00002 0.00055 0.00047 0.00028 -0.00048 -0.00042 -0.00053 -0.00074 -0.00068 -0.00079 -0.00019 -0.00012 -0.00027 0.00013 0.00021 0.00005 0.00012 -0.00015 0.00014 -0.00048 0.00000 0.00019 0.00039 0.00001 0.00020 0.00040 0.00010 0.00029 0.00049 0.00030 -0.00011 0.00021 0.00036 -0.00004 0.00028 -0.00007 -0.00048 -0.00016 0.00053 0.00048 -0.00006 -0.00011 -0.00033 0.00016 0.00028 0.00077 -0.00016 0.00012 -0.00010 0.00018 -0.00016 0.00030 -0.00022 0.00025 0.00024 0.00014 -0.00002 -0.00012 -0.00035 0.00028 -0.00082 -0.00019 0.00009 0.00010 -0.00036 -0.00035 0.00007 -0.00002 0.00006 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00010 0.00001 -0.00001 0.00010 0.00008 0.00004 -0.00001 -0.00004 0.00003 -0.00008 0.00006 -0.00005 -0.00007 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00013 0.00006 -0.00010 -0.00038 -0.00033 0.00034 0.00043 0.00032 0.00002 0.00001 -0.00007 -0.00005 0.00009 -0.00004 0.00014 -0.00005 -0.00011 0.00012 0.00009 -0.00012 0.00013 0.00017 0.00007 0.00004 0.00010 -0.00004 -0.00004 0.00004 -0.00013 -0.00001 0.00009 -0.00008 -0.00010 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00014 0.00076 0.00010 0.00014 0.00010 -0.00007 -0.00005 -0.00010 0.00010 0.00004 -0.00010 0.00010 0.00009 0.00016 0.00014 -0.00036 0.00012 -0.00016 0.00022 0.00030 -0.00023 -0.00023 -0.00017 0.00010 0.00014 -0.00031 0.00028 0.00008 -0.00031 0.00012 0.00054 -0.00036 -0.00015 -0.00005 0.00019 -0.00014 -0.00015 0.00009 0.00009 -0.00002 -0.00005 0.00003 0.00009 -0.00018 0.00008 0.00012 -0.00011 -0.00004 0.00003 0.00020 -0.00025 0.00008 -0.00007 -0.00002 -0.00008 0.00007 0.00002 0.00004 -0.00013 0.00009 0.00001 0.00008 -0.00013 -0.00002 -0.00009 0.00010 -0.00004 -0.00009 0.00013 0.00001 0.00015 -0.00016 -0.00001 0.00016 -0.00015 -0.00047 -0.00044 -0.00055 -0.00200 -0.00197 -0.00209 0.00050 0.00079 0.00081 0.00179 0.00208 0.00210 -0.00063 0.00022 -0.00198 -0.00113 0.00086 0.00082 0.00065 0.00053 0.00049 0.00032 -0.00096 -0.00094 -0.00108 -0.00060 -0.00059 -0.00072 0.00015 0.00020 0.00006 -0.00019 -0.00014 -0.00028 0.00017 -0.00032 0.00047 -0.00063 -0.00015 0.00022 0.00011 -0.00027 0.00009 -0.00001 -0.00018 0.00018 0.00008 0.00019 -0.00006 -0.00005 0.00021 -0.00004 -0.00003 -0.00013 -0.00038 -0.00037 0.00119 0.00104 0.00039 0.00024 -0.00067 -0.00026 0.00018 0.00058 -0.00060 -0.00009 -0.00045 0.00006 0.00010 0.00042 -0.00006 0.00027 0.00044 0.00039 -0.00003 -0.00008 -0.00066 0.00046 -0.00106 0.00007 0.00002 -0.00002 -0.00029 -0.00033 0.00000 -0.00009 0.00004 -0.00005 0.00003 -0.00001 -0.00002 -0.00006 0.00001 0.00007 0.00010 0.00015 0.00008 0.00009 -0.00001 0.00000 0.00004 -0.00007 0.00009 -0.00002 -0.00005 0.00001 -0.00006 0.00000 -0.00001 -0.00007 0.00010 0.00004 2.79612 2.81711 2.66812 2.79789 2.79856 2.78759 2.64592 2.53664 2.91118 2.08614 2.10540 2.90295 2.10351 2.07851 2.09038 2.11751 2.11966 2.09013 2.76537 2.65599 2.76471 2.67200 2.11542 2.08764 2.08773 2.67209 2.70483 2.06580 2.68154 2.07059 2.75571 2.72197 2.67618 2.72325 2.06944 2.07430 2.63107 2.07279 2.63002 2.07177 2.71894 2.07037 2.07036 1.93857 2.07591 2.08802 1.93323 1.96579 1.96691 2.03234 1.91410 1.90258 1.94341 1.90498 1.90271 1.89563 1.92584 1.90490 1.92081 1.89323 1.93502 1.88310 1.93590 1.89688 1.94885 1.90236 1.89502 1.88365 1.91809 1.95057 1.89680 1.90462 1.90840 1.88472 2.10233 2.13337 2.04654 2.05238 2.15735 2.07160 1.97912 1.91399 1.91318 1.88519 1.88542 1.88441 2.14918 2.05028 2.08303 2.09736 2.11560 2.06808 2.12587 2.08563 2.07066 2.08148 2.12933 2.07236 2.07561 2.07424 2.13291 2.12506 2.04772 2.11003 2.18191 2.02521 2.07529 2.10961 2.07285 2.10071 2.10853 2.07075 2.10390 2.10070 2.09873 2.08376 2.10080 2.09865 2.08372 -0.99574 -3.08043 1.11171 2.75771 0.67302 -1.41802 1.01051 -1.06829 -3.13171 -2.74773 1.45666 -0.60677 -2.78444 0.30916 1.02162 -2.16797 -1.01124 -3.10232 1.10498 3.05120 0.96011 -1.11577 1.00885 -1.10841 3.09657 -3.05420 1.11172 -0.96648 1.09733 -1.01144 -3.07737 -1.10542 3.06899 1.00306 -0.02168 3.07971 0.06284 -3.12187 0.99516 3.08297 -1.15243 3.07837 -1.11700 0.93078 -1.13676 0.95105 2.99883 -1.00348 1.14110 -3.08411 1.08239 -3.05621 -0.99824 -3.13610 -0.99152 1.06645 -3.06651 0.14143 0.12074 -2.95450 3.10098 0.03085 -0.08715 3.12590 -0.06985 3.11266 3.00875 -0.09192 -3.13449 0.05647 0.07414 -3.01808 -3.05895 0.05324 0.04402 -3.12698 -0.00745 -3.10479 3.06461 -0.03273 -0.00767 3.14013 3.08496 -0.05042 -0.04191 3.13012 3.09368 -0.01748 -3.13228 0.00350 0.01549 -3.13192 0.02289 -3.08826 3.13298 0.02182 0.00853 -3.13748 -3.10158 0.03560 -0.00417 3.13656 -3.13986 0.00087 0.00291 3.14114 -3.13418 0.00405 -0.00528 3.13965 3.13717 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000031 0.004960 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.135893e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 4 5 8 6 7 10 11 17 6 22 23 7 24 25 26 27 28 29 9 12 11 13 30 31 32 16 17 33 14 34 15 18 16 19 35 36 20 37 21 38 21 39 40 1.4797 1.4909 1.4121 1.4804 1.4807 1.475 1.4001 1.3423 1.5406 1.104 1.1141 1.5362 1.1131 1.0999 1.1062 1.1205 1.1216 1.1061 1.4633 1.4054 1.463 1.4139 1.1194 1.1048 1.1048 1.414 1.4314 1.0932 1.419 1.0958 1.4583 1.4404 1.4162 1.4411 1.0951 1.0977 1.3923 1.0969 1.3917 1.0963 1.4388 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 4 4 5 6 6 7 11 1 1 1 6 6 22 1 1 1 7 7 24 2 2 2 4 4 26 2 2 2 5 5 28 1 1 9 8 8 11 2 2 2 30 30 31 3 3 9 8 8 17 9 9 14 13 13 15 14 14 16 11 11 15 3 3 12 14 14 20 15 15 21 18 18 21 19 19 20 1 1 1 2 2 2 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 5 8 8 7 10 10 17 6 22 23 22 23 23 7 24 25 24 25 25 4 26 27 26 27 27 5 28 29 28 29 29 9 12 12 11 13 13 30 31 32 31 32 32 9 16 16 17 33 33 14 34 34 15 18 18 16 19 19 15 35 35 12 36 36 20 37 37 21 38 38 21 39 39 20 40 40 111.0748 118.9333 119.5911 110.7599 112.6232 112.6898 116.4487 109.6726 109.0153 111.3436 109.1448 109.0228 108.6062 110.3375 109.1335 110.046 108.4946 110.8611 107.9033 110.9061 108.666 111.6742 109.0102 108.5861 107.9197 109.8904 111.7775 108.6624 109.122 109.361 107.9799 120.4238 122.2537 117.2665 117.5955 123.596 118.7019 113.4037 109.6582 109.6117 108.0141 108.0293 107.9668 123.1343 117.4826 119.3446 120.1631 121.2208 118.4944 121.8016 119.4861 118.6542 119.2553 122.0056 118.7382 118.9285 118.8413 122.2061 121.7547 117.3328 120.8907 125.0135 116.0311 118.9129 120.8728 118.7706 120.3558 120.8122 118.6502 120.5371 120.3602 120.2399 119.3999 120.3679 120.2346 119.3973 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 5 5 5 8 8 8 4 4 4 8 8 8 4 4 5 5 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 17 17 11 11 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 12 12 1 1 9 9 8 8 13 13 8 8 11 11 3 3 9 9 8 8 33 33 9 9 34 34 13 13 18 18 13 13 15 15 14 14 19 19 14 14 16 16 14 14 37 37 15 15 38 38 18 18 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 22 23 6 22 23 7 24 25 7 24 25 9 12 9 12 4 26 27 4 26 27 5 28 29 5 28 29 30 31 32 30 31 32 9 16 12 36 2 26 27 2 26 27 2 26 27 2 28 29 2 28 29 2 28 29 11 13 11 13 17 33 17 33 3 16 3 16 14 34 14 34 15 35 15 35 3 36 3 36 15 18 15 18 16 19 16 19 20 37 20 37 11 35 11 35 21 38 21 38 21 39 21 39 20 40 20 40 19 40 19 -57.0251 -176.4706 63.7281 158.1196 38.674 -81.1273 57.8691 -61.2535 -179.4802 -157.5362 83.3412 -34.8855 -159.5008 17.7007 58.6479 -124.1506 -57.9892 -177.7971 63.2733 174.7904 54.9825 -63.9471 57.8576 -63.4533 177.4823 -174.9585 63.7305 -55.3339 62.8637 -57.9631 -176.3235 -63.3252 175.848 57.4876 -1.2521 176.4726 3.5734 -178.8336 57.0269 176.6289 -66.036 176.3929 -64.005 53.3301 -65.1212 54.4809 171.8159 -57.5058 65.3838 -176.7035 62.0045 -175.1059 -57.1932 -179.6777 -56.7881 61.1246 -175.7664 8.0436 6.896 -169.294 177.7114 1.7824 -5.0034 179.0676 -3.9677 178.348 172.4144 -5.27 -179.5988 3.2113 4.2509 -172.939 -175.2903 3.0279 2.524 -179.1578 -0.389 -177.9181 175.6499 -1.8792 -0.4407 179.9175 176.7718 -2.87 -2.4013 179.3474 177.2524 -0.999 -179.4681 0.2012 0.8882 -179.4424 1.3111 -176.948 179.5007 1.2417 0.4844 -179.7693 -177.7068 2.0395 -0.2416 179.7155 -179.9057 0.0514 0.1695 179.9735 -179.572 0.232 -0.3016 179.8928 179.7409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.890773 0.000000 4.291854 7.118355 0.000000 1.498760 2.483246 5.144307 0.000000 1.502618 2.478475 5.086049 2.461016 0.000000 2.469467 1.500623 6.569751 1.542588 2.897272 0.000000 2.475934 1.500697 6.525192 2.904908 1.541029 2.453933 0.000000 1.437935 4.285759 2.854831 2.485356 2.460296 3.789672 3.775591 0.000000 2.473250 5.258558 2.488522 3.785538 3.149458 4.879510 4.407971 1.461829 0.000000 4.276888 1.492854 8.553955 3.815927 3.812188 2.458871 2.458820 5.703915 6.575453 0.000000 3.775938 6.614308 1.407766 4.934819 4.447358 6.177924 5.798465 2.477504 1.439461 7.972936 0.000000 2.481370 5.039918 2.435371 2.889218 3.479069 4.408223 4.815623 1.374347 2.444380 6.501728 2.790374 0.000000 2.899768 5.265363 3.743169 4.329192 3.255143 5.049360 4.171059 2.525351 1.398998 6.386999 2.442642 3.746148 0.000000 4.303984 6.567776 4.225950 5.728553 4.536850 6.404399 5.370673 3.806043 2.442160 7.599938 2.819659 4.884092 1.404622 0.000000 5.160815 7.686732 3.700416 6.544483 5.502235 7.440701 6.547282 4.298773 2.838985 8.828217 2.434209 5.065519 2.453299 1.432272 0.000000 4.937411 7.692393 2.407408 6.199705 5.454591 7.329208 6.713857 3.773297 2.465089 8.975747 1.402898 4.192992 2.820712 2.449380 1.401959 0.000000 3.782390 6.453490 1.318742 4.312477 4.687964 5.825334 6.108487 2.431273 2.793243 7.917568 2.341139 1.439604 4.187318 5.008412 4.773374 3.604719 0.000000 5.211309 7.036076 5.669095 6.608352 5.246274 7.005701 5.745478 5.011125 3.769878 7.845754 4.263596 6.198579 2.485882 1.444384 2.475839 3.758521 6.431103 0.000000 6.568933 8.996266 4.893065 7.964648 6.825759 8.797219 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0.000000 4.290687 1.474961 8.611816 3.817631 3.804156 2.459059 2.460265 5.702056 6.547106 0.000000 3.803902 6.629948 1.400149 4.980631 4.493415 6.182888 5.797650 2.502980 1.462985 7.977985 0.000000 2.467245 5.146725 2.460825 2.905126 3.636473 4.400571 4.913894 1.405398 2.449631 6.576266 2.789454 0.000000 2.965777 5.191806 3.774697 4.379099 3.201177 5.045927 4.070693 2.535783 1.413942 6.318777 2.475163 3.766762 0.000000 4.382582 6.489557 4.262681 5.796233 4.485268 6.415063 5.264224 3.835216 2.475336 7.522711 2.866837 4.918165 1.418964 0.000000 5.235558 7.650774 3.720871 6.623149 5.490362 7.467484 6.485419 4.339428 2.877644 8.789175 2.472370 5.098924 2.482470 1.458310 0.000000 4.975045 7.677784 2.405627 6.253271 5.465882 7.335347 6.676872 3.798251 2.483386 8.952669 1.413987 4.203004 2.837263 2.475919 1.416172 0.000000 3.767663 6.543364 1.342329 4.331400 4.822417 5.812122 6.184820 2.458792 2.797911 7.976146 2.331624 1.431402 4.201321 5.037084 4.799792 3.612871 0.000000 5.303368 6.928060 5.700125 6.679423 5.172380 7.021274 5.611757 5.036718 3.800250 7.742013 4.306348 6.230504 2.500956 1.440412 2.494273 3.781670 6.454124 0.000000 6.642950 8.944882 4.905139 8.041573 6.801463 8.822264 7.710049 5.780328 4.318176 10.011496 3.799991 6.508516 3.788981 2.496189 1.441099 2.501541 6.092085 2.846121 0.000000 6.656055 8.303426 6.489425 8.045839 6.512874 8.411416 6.963345 6.276372 4.939353 9.079765 5.141502 7.380279 3.768530 2.464034 2.857307 4.272574 7.416712 1.392304 2.455967 0.000000 7.238008 9.226168 6.152172 8.652756 7.229572 9.229086 7.912592 6.592119 5.149816 10.139199 4.935424 7.500437 4.277380 2.858654 2.463417 3.766672 7.260162 2.456351 1.391749 1.438797 0.000000 2.114881 3.433397 4.989802 1.103965 3.400961 2.169707 3.879449 2.639289 3.952528 4.620183 4.939514 2.693971 4.659847 6.032554 6.734426 6.244712 4.021108 6.993943 8.151925 8.323410 8.840190 0.000000 2.151897 2.776818 5.462478 1.114083 2.756261 2.175635 3.337187 2.967286 4.378574 4.108791 5.414659 3.066518 5.091028 6.498845 7.229799 6.742922 4.458300 7.444813 8.659370 8.795676 9.340456 1.801320 0.000000 2.133001 2.720250 5.460087 2.705083 1.113053 3.263545 2.164156 2.971914 3.784209 4.063490 4.954249 3.784208 4.074793 5.313369 6.169654 5.995020 4.954044 6.071215 7.480023 7.362498 7.989988 3.721089 2.538420 0.000000 2.134717 3.430774 4.958092 3.404055 1.099924 3.879386 2.184751 2.659795 2.761735 4.630874 4.044143 3.915930 2.544842 3.655023 4.668760 4.800890 4.865087 4.298527 5.905188 5.585873 6.283015 4.231584 3.752070 1.789254 0.000000 3.420565 2.112732 7.335020 2.169654 3.863699 1.106242 3.388477 4.614060 5.826844 2.661429 7.071985 5.010131 6.108310 7.486521 8.497400 8.284864 6.418229 8.112327 9.867856 9.500366 10.306031 2.519212 2.459500 4.053677 4.913400 0.000000 2.758121 2.161545 6.680994 2.174664 3.317457 1.120470 2.748880 3.934272 4.823904 2.784241 6.156219 4.694585 4.814856 6.102461 7.216886 7.203662 6.025169 6.593997 8.515220 7.960735 8.834771 2.449307 3.092400 3.984992 4.141917 1.800551 0.000000 2.776391 2.163991 6.677263 3.339784 2.178717 2.752509 1.121627 3.952474 4.287782 2.786060 5.746755 5.210345 3.708999 4.793760 6.127878 6.490006 6.409892 4.957638 7.280080 6.303628 7.355189 4.123986 4.048028 3.091770 2.500934 3.761911 2.589283 0.000000 3.437735 2.112857 7.322797 3.886953 2.170259 3.388169 1.106116 4.632477 5.094080 2.665532 6.481518 5.772785 4.684645 5.729359 6.965693 7.257637 6.990922 5.921113 8.099392 7.197904 8.199576 4.919031 4.133306 2.469613 2.524798 4.209245 3.759693 1.802076 0.000000 4.594276 2.177184 8.841215 4.243733 4.236060 2.799542 2.804532 5.964172 6.658861 1.119379 8.109274 6.932747 6.259941 7.374465 8.707348 8.991069 8.295785 7.448117 9.864974 8.751452 9.886315 4.903879 4.771878 4.736633 4.936988 3.089898 2.659970 2.665761 3.101464 0.000000 4.884308 2.119511 9.165483 4.094459 4.584137 2.697926 3.410177 6.276092 7.272184 1.104753 8.663680 6.971414 7.186584 8.447617 9.666668 9.726934 8.398756 8.743663 10.933040 10.097094 11.123091 4.776981 4.239876 4.700968 5.514264 2.423555 3.134101 3.801078 3.660490 1.799543 0.000000 4.888376 2.118959 9.160647 4.602053 4.083406 3.409131 2.694935 6.280931 7.032772 1.104802 8.463760 7.217556 6.714112 7.838623 9.128633 9.369847 8.590655 7.957403 10.294147 9.248675 10.348202 5.512630 4.762422 4.210786 4.780756 3.659578 3.796823 3.128331 2.423391 1.799755 1.787192 0.000000 2.738127 4.976541 3.413721 2.600284 3.908538 4.124093 5.051597 2.182405 3.461186 6.375985 3.879264 1.093182 4.694880 5.926973 6.182381 5.292414 2.176463 7.188755 7.597472 8.387539 8.567559 2.284883 2.491240 3.869407 4.436670 4.516610 4.580878 5.482246 5.921317 6.832650 6.606617 7.062953 0.000000 2.651449 4.369192 4.672842 3.979858 2.689817 4.339852 3.206327 2.776317 2.173729 5.372253 3.469808 4.147388 1.095751 2.169166 3.470780 3.931163 4.874265 2.720809 4.662185 4.106888 4.910318 4.389153 4.780918 3.720483 2.161185 5.432676 4.033828 2.683209 3.839124 5.237949 6.285390 5.760792 4.910315 0.000000 5.918591 8.684357 2.577715 7.127219 6.456661 8.291791 7.722065 4.651116 3.462718 9.989862 2.149553 4.799344 3.931611 3.480022 2.190253 1.095100 3.912888 4.678240 2.760749 4.938388 4.144411 7.041728 7.550152 6.902077 5.811028 9.200581 8.183844 7.570760 8.297922 10.051876 10.734655 10.415723 5.853630 5.024902 0.000000 4.647142 7.290057 2.073639 4.967343 5.725731 6.480806 7.075944 3.442800 3.895550 8.719637 3.317802 2.184738 5.297557 6.098812 5.753665 4.475880 1.097669 7.523431 6.973984 8.443186 8.201189 4.542386 4.943094 5.732852 5.853653 6.948805 6.756849 7.366424 7.884749 9.092750 9.040519 9.361397 2.483829 5.957688 4.571069 0.000000 5.127064 6.323787 6.329946 6.419913 4.854509 6.529126 5.004867 5.157199 4.141101 6.981424 4.945063 6.463955 2.731119 2.190606 3.484879 4.661244 6.909006 1.096864 3.942985 2.164529 3.454948 6.817851 7.226172 5.816731 4.060736 7.614012 6.051412 4.237063 5.255537 6.608782 8.011161 7.156432 7.326538 2.491057 5.631116 8.000018 0.000000 7.387974 9.830267 5.009905 8.756002 7.620899 9.648848 8.632299 6.387370 4.956104 10.956378 4.141816 6.928418 4.667140 3.485032 2.189456 2.732013 6.296150 3.942439 1.096328 3.455277 2.165507 8.801994 9.316494 8.222620 6.745340 10.667758 9.378913 8.261369 9.037690 10.850135 11.849421 11.256165 8.020002 5.617990 2.535915 7.059621 5.039301 0.000000 7.437066 8.807750 7.571407 8.792837 7.188208 9.006629 7.452725 7.194173 5.916634 9.440106 6.213378 8.358097 4.659733 3.458930 3.952762 5.368035 8.466798 2.162236 3.439310 1.095589 2.195017 9.111333 9.569722 8.059736 6.270541 10.091292 8.503331 6.719090 7.594406 9.030828 10.484762 9.543526 9.336930 4.814659 6.016002 9.505010 2.498386 4.349874 0.000000 8.333068 10.287978 7.062313 9.748116 8.299371 10.311534 8.956452 7.671830 6.222336 11.166788 5.914162 8.543018 5.372897 3.954100 3.458592 4.659240 8.226315 3.439744 2.161680 2.194987 1.095588 9.925715 10.432885 9.043780 7.333210 11.389581 9.897669 8.381283 9.199117 10.886681 12.164601 11.345973 9.618370 5.986797 4.856948 9.127291 4.349072 2.500467 2.514407 0.000000 0.5054201 0.1909371 0.1427457 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= 243 243 245 245 245 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 69133 LenC2= 11853 LenP2D= 37964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.125943277779 -860.214887776549 -0.088944498771 -860.336413798334 -0.121526021785 -859.922348512826 0.414065285508 -860.335469710873 -0.413121198048 -860.386107492572 -0.050637781699 -860.386313294177 -0.000205801604 -860.386359127198 -0.000045833021 -860.386362365780 -0.000003238581 -860.386096514953 0.000265850827 -860.386097722473 -0.000001207520 -860.386097260552 0.000000461921 -860.386098278560 -0.000001018007 -860.386098306253 -0.000000027693 -860.386098310191 -0.000000003939 -860.386098311196 -0.000000001005 -860.386098311205 -0.000000000009 -860.386098311243 -0.000000000038 -860.386098311 18 8.564122246837e+02 -5.144026481259e+03 1.854700373058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06405277e+00 -1.16077310e+00 -3.70340852e-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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005865960 0.014621266 0.006744643 0.005963935 -0.013317643 -0.010346078 0.021971903 -0.001779921 0.001988300 0.004855719 -0.005426639 -0.005902419 0.004230549 -0.010265890 -0.001808638 -0.006432104 0.008156039 0.008589040 -0.007308119 0.008704653 0.009348450 0.000627466 -0.028142453 -0.002034589 -0.009338645 0.005588047 0.000045860 -0.005665850 0.012742482 0.009881592 -0.002545577 0.018386819 0.000309790 0.001652462 0.018239856 -0.003262063 -0.007242520 -0.007494639 -0.000120962 -0.002428164 -0.014925542 -0.000392878 0.016651399 0.000071805 0.002286215 0.002553836 0.005379621 -0.000082263 -0.015248761 0.001015148 -0.001462681 -0.020380806 0.009190299 -0.002291335 -0.008447128 0.021097474 -0.000880415 0.020370739 -0.005964635 0.001837336 0.006223352 -0.020818935 0.000609064 0.000582445 -0.001812130 0.003684148 -0.000565671 -0.001549791 0.001956628 -0.001200442 0.000469830 -0.002736317 -0.003538765 0.001584629 -0.003144922 0.001974831 -0.000619480 0.001838055 0.003211006 -0.002910156 -0.000064383 0.001319050 -0.001265553 -0.004556004 -0.000350731 0.001559146 -0.002487676 0.006082515 -0.005770646 -0.006431849 -0.001292731 0.000601893 -0.001831413 0.000670761 -0.001371059 0.001800933 -0.005816892 0.000476908 -0.000921986 -0.001209554 -0.000620234 -0.001011810 -0.000094039 0.002437241 -0.000272094 0.001009539 -0.000034826 0.000612077 -0.003355067 -0.003972664 -0.000237435 0.003831228 0.002802298 0.000293501 -0.000089143 -0.005065126 0.000005532 0.004633936 0.000002503 0.000449046 0.028142453 0.007547562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -860.394141373620 -860.394355255813 -0.000213882194 -860.394355011918 0.000000243895 -860.394356454667 -0.000001442749 -860.394052947446 0.000303507221 -860.394053339280 -0.000000391834 -860.394052407482 0.000000931798 -860.394054652232 -0.000002244750 -860.394054686990 -0.000000034758 -860.394054688706 -0.000000001716 -860.394054688892 -0.000000000186 -860.394054688926 -0.000000000034 -860.394054688949 -0.000000000023 -860.394054689 13 8.560150979286e+02 -5.132589532469e+03 1.849134652138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.024271 -13.999384 -13.981795 -9.955959 -9.936018 -9.935506 -9.934063 -9.929738 -9.929718 -9.928458 -9.920805 -9.918792 -9.917887 -9.916675 -9.908131 -9.907625 -9.907587 -9.907467 -9.905836 -9.902660 -9.899461 -0.883394 -0.853038 -0.838752 -0.790389 -0.742942 -0.723826 -0.706901 -0.697504 -0.673914 -0.661512 -0.645558 -0.603243 -0.595241 -0.579659 -0.563471 -0.541993 -0.538029 -0.508377 -0.490873 -0.479870 -0.466973 -0.440274 -0.429766 -0.425750 -0.422100 -0.415656 -0.412895 -0.405625 -0.397512 -0.390715 -0.383876 -0.371827 -0.368256 -0.363992 -0.360514 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57.383270 57.401101 57.383335 80.073137 80.068856 80.070463 8.560150979286D+02 PT2952.400S 2017-10-10T15:40:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.195888 -0.076102 -0.007652 -0.392447 -0.423155 -0.391554 -0.382184 0.397201 0.250796 -0.624029 -0.076694 -0.325798 -0.595237 0.383685 0.412749 -0.560262 -0.408490 -0.431023 -0.405502 -0.245364 -0.242945 0.226571 0.202221 0.230656 0.242237 0.210901 0.199886 0.193720 0.212332 0.199408 0.226713 0.227137 0.239867 0.268707 0.270600 0.231931 0.245036 0.248051 0.232006 0.231915 0.00000 -9.93551 -9.93406 -9.92974 -9.92972 -9.92846 -9.92080 -9.91879 -9.91789 -9.91667 -9.90813 -9.90762 -9.90759 -9.90747 -9.90584 -9.90266 -9.89946 -0.88339 -0.85304 -0.83875 -0.79039 -0.74294 -0.72383 -0.70690 -0.69750 -0.67391 -0.66151 -0.64556 -0.60324 -0.59524 -0.57966 -0.56347 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15920 0.83101 0.81304 0.76564 0.94989 1.07539 1.03795 0.07801 0.25569 0.21580 1.15940 0.83091 0.83380 0.72940 0.95575 1.00793 1.04760 0.10950 0.17882 0.20984 1.15979 0.83026 0.88888 0.76290 1.06390 1.00193 0.84874 0.11021 0.08131 0.27702 1.17430 0.81416 0.73172 0.64772 0.80910 0.90405 0.92722 0.07150 0.13639 0.18053 1.17431 0.81411 0.73073 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0.15654 0.16546 0.22230 1.17438 0.81400 0.75256 0.55222 0.93581 0.91570 0.76088 0.15202 0.12344 0.25334 1.17438 0.81401 0.75351 0.54877 0.91633 0.93758 0.75689 0.12110 0.13934 0.24734 1.17441 0.81414 0.75397 0.53365 0.91403 0.93405 0.75581 -0.02089 0.13787 0.24694 1.17441 0.81414 0.75395 0.53665 0.93087 0.91803 0.75472 0.13251 -0.01948 0.24747 0.51378 0.25798 0.51044 0.27850 0.51113 0.25578 0.51524 0.23278 0.51462 0.27163 0.50900 0.29960 0.50885 0.30590 0.51437 0.27108 0.50885 0.30070 0.51285 0.26228 0.51278 0.26219 0.51621 0.24750 0.51593 0.22442 0.51160 0.22129 0.51738 0.25102 0.51654 0.24386 0.51564 0.23948 0.51611 0.25669 0.51601 0.25593 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.181619 -0.062940 -0.024941 -0.396703 -0.427610 -0.384220 -0.371557 0.383548 0.259728 -0.614049 -0.076219 -0.335920 -0.591060 0.384813 0.414927 -0.553169 -0.396249 -0.434354 -0.409246 -0.243977 -0.243280 0.228247 0.211058 0.233090 0.251986 0.213755 0.191401 0.185254 0.214547 0.190447 0.224874 0.225034 0.236284 0.259643 0.267117 0.231599 0.239607 0.244884 0.227203 0.228068 0.00000 -1.33898937e+00 -1.25358764e+00 -1.37119561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4034 -3.1863 -0.0349 4.6623 -108.1679 -120.9053 -128.0178 -5.2924 5.4123 -1.9354 10.8625 -1.8750 -8.9875 -5.2924 5.4123 -1.9354 64.0299 -18.3527 5.8779 -16.6428 -19.6322 -13.3880 -7.2479 8.0342 2.0197 6.2789 -6531.3486 -2606.0964 -353.9468 -50.2672 57.9507 -218.1794 121.2542 -140.3362 157.4589 -1510.7149 -1304.1074 -528.3005 27.9158 -32.2897 2.7301 0 -860.3940547 4.234E-9 4.716E-5 8.0759668,-1.3939842,-6.6819826,-3.9347796,4.0239131,-1.4389504 C01 [X(C18H19N3)] -1.3389894 -1.2535876 -0.013712 @ -0.000009998 0.000029366 0.000103338 -0.000048689 -0.000019385 -0.000032642 0.000044008 0.000026203 0.000018533 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-0.000022408 -0.000053417 0.000011690 -0.000005392 -0.000010143 0.000003456 -0.000003360 -0.000030983 -0.000003905 0.000000683 0.000017545 0.000050539 0.000004899 -0.000026386 -0.000010360 0.000014656 0.000010051 -0.000020520 0.000003172 0.000041855 -0.000022824 0.000001778 -0.000011508 -0.000005026 0.000014888 0.000004158 0.000024136 -0.000007964 -0.000008556 -0.000001662 -0.000032773 -0.000005965 258.21269999999987 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000185514 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H19N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 258.21269999999987 0 1 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14497.inp" -scrdir="/scratch/" chk=000185514-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 000185514 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000081 0.030733 0.010126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.126735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.0457625207 248 580 248 74 74 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888909 0.000000 4.321514 7.198862 0.000000 1.479696 2.488490 5.206422 0.000000 1.490950 2.469849 5.200875 2.449292 0.000000 2.469347 1.480399 6.592884 1.540570 2.875141 0.000000 2.484929 1.480705 6.586873 2.898894 1.536194 2.436805 0.000000 1.412083 4.296823 2.910063 2.491024 2.509218 3.761544 3.776468 0.000000 2.495584 5.233616 2.517948 3.815918 3.149432 4.866084 4.365541 1.463300 0.000000 4.290687 1.474961 8.611815 3.817631 3.804156 2.459059 2.460264 5.702056 6.547105 0.000000 3.803902 6.629948 1.400148 4.980630 4.493415 6.182888 5.797651 2.502981 1.462986 7.977985 0.000000 2.467244 5.146725 2.460824 2.905126 3.636472 4.400571 4.913894 1.405397 2.449630 6.576266 2.789453 0.000000 2.965777 5.191806 3.774697 4.379098 3.201176 5.045927 4.070693 2.535783 1.413943 6.318776 2.475164 3.766762 0.000000 4.382581 6.489557 4.262681 5.796232 4.485267 6.415062 5.264224 3.835216 2.475336 7.522711 2.866837 4.918164 1.418964 0.000000 5.235559 7.650775 3.720871 6.623149 5.490362 7.467485 6.485419 4.339428 2.877645 8.789175 2.472371 5.098923 2.482471 1.458310 0.000000 4.975045 7.677784 2.405627 6.253271 5.465882 7.335347 6.676872 3.798251 2.483387 8.952670 1.413987 4.203004 2.837263 2.475919 1.416172 0.000000 3.767662 6.543364 1.342328 4.331399 4.822416 5.812122 6.184820 2.458791 2.797911 7.976146 2.331624 1.431402 4.201321 5.037084 4.799792 3.612871 0.000000 5.303368 6.928060 5.700125 6.679423 5.172380 7.021275 5.611757 5.036718 3.800250 7.742013 4.306349 6.230504 2.500956 1.440413 2.494273 3.781669 6.454124 0.000000 6.642950 8.944883 4.905140 8.041573 6.801463 8.822264 7.710049 5.780328 4.318176 10.011496 3.799992 6.508516 3.788982 2.496190 1.441099 2.501541 6.092085 2.846121 0.000000 6.656055 8.303426 6.489425 8.045838 6.512874 8.411416 6.963345 6.276372 4.939353 9.079765 5.141502 7.380278 3.768530 2.464034 2.857306 4.272574 7.416712 1.392303 2.455967 0.000000 7.238008 9.226168 6.152172 8.652755 7.229572 9.229086 7.912592 6.592119 5.149816 10.139198 4.935424 7.500436 4.277380 2.858654 2.463417 3.766672 7.260162 2.456351 1.391749 1.438797 0.000000 2.114881 3.433397 4.989802 1.103966 3.400961 2.169707 3.879449 2.639289 3.952527 4.620183 4.939514 2.693971 4.659847 6.032553 6.734426 6.244712 4.021108 6.993944 8.151925 8.323409 8.840190 0.000000 2.151897 2.776817 5.462477 1.114083 2.756261 2.175636 3.337187 2.967286 4.378573 4.108791 5.414659 3.066519 5.091027 6.498845 7.229799 6.742922 4.458300 7.444813 8.659370 8.795675 9.340456 1.801321 0.000000 2.133002 2.720250 5.460087 2.705082 1.113053 3.263545 2.164155 2.971913 3.784208 4.063489 4.954250 3.784208 4.074792 5.313369 6.169655 5.995020 4.954044 6.071215 7.480023 7.362498 7.989988 3.721089 2.538420 0.000000 2.134717 3.430775 4.958091 3.404054 1.099924 3.879386 2.184752 2.659794 2.761734 4.630874 4.044143 3.915929 2.544841 3.655022 4.668760 4.800889 4.865086 4.298527 5.905188 5.585873 6.283014 4.231583 3.752070 1.789254 0.000000 3.420565 2.112731 7.335020 2.169655 3.863699 1.106242 3.388477 4.614060 5.826844 2.661429 7.071985 5.010131 6.108310 7.486521 8.497401 8.284865 6.418229 8.112328 9.867856 9.500366 10.306031 2.519212 2.459500 4.053677 4.913400 0.000000 2.758121 2.161544 6.680994 2.174664 3.317456 1.120469 2.748880 3.934272 4.823904 2.784240 6.156219 4.694585 4.814856 6.102461 7.216887 7.203662 6.025169 6.593997 8.515220 7.960735 8.834771 2.449307 3.092400 3.984991 4.141916 1.800551 0.000000 2.776392 2.163991 6.677264 3.339784 2.178717 2.752510 1.121626 3.952474 4.287782 2.786059 5.746756 5.210345 3.708999 4.793760 6.127879 6.490007 6.409892 4.957639 7.280081 6.303628 7.355190 4.123986 4.048027 3.091769 2.500934 3.761911 2.589283 0.000000 3.437735 2.112858 7.322796 3.886953 2.170259 3.388169 1.106116 4.632477 5.094079 2.665532 6.481518 5.772785 4.684644 5.729358 6.965693 7.257637 6.990922 5.921113 8.099392 7.197903 8.199575 4.919031 4.133306 2.469613 2.524799 4.209245 3.759692 1.802075 0.000000 4.594276 2.177184 8.841214 4.243733 4.236061 2.799542 2.804532 5.964172 6.658861 1.119379 8.109274 6.932747 6.259941 7.374465 8.707349 8.991069 8.295785 7.448118 9.864974 8.751452 9.886315 4.903879 4.771877 4.736633 4.936989 3.089898 2.659969 2.665761 3.101464 0.000000 4.884308 2.119511 9.165482 4.094459 4.584138 2.697925 3.410177 6.276092 7.272183 1.104754 8.663681 6.971413 7.186584 8.447617 9.666668 9.726935 8.398756 8.743664 10.933040 10.097094 11.123091 4.776980 4.239875 4.700968 5.514264 2.423554 3.134101 3.801078 3.660491 1.799543 0.000000 4.888377 2.118959 9.160647 4.602053 4.083406 3.409131 2.694935 6.280931 7.032771 1.104801 8.463761 7.217556 6.714112 7.838623 9.128633 9.369847 8.590654 7.957403 10.294146 9.248674 10.348201 5.512630 4.762421 4.210786 4.780756 3.659578 3.796822 3.128330 2.423391 1.799754 1.787192 0.000000 2.738128 4.976541 3.413721 2.600284 3.908538 4.124093 5.051598 2.182406 3.461187 6.375985 3.879265 1.093183 4.694881 5.926973 6.182382 5.292415 2.176463 7.188756 7.597473 8.387539 8.567560 2.284883 2.491240 3.869408 4.436670 4.516611 4.580878 5.482247 5.921318 6.832651 6.606617 7.062953 0.000000 2.651449 4.369192 4.672842 3.979857 2.689817 4.339853 3.206327 2.776317 2.173729 5.372253 3.469808 4.147387 1.095750 2.169166 3.470780 3.931163 4.874265 2.720809 4.662185 4.106888 4.910318 4.389152 4.780918 3.720483 2.161185 5.432677 4.033828 2.683209 3.839124 5.237950 6.285390 5.760792 4.910315 0.000000 5.918591 8.684358 2.577716 7.127219 6.456661 8.291792 7.722066 4.651116 3.462719 9.989862 2.149553 4.799344 3.931612 3.480023 2.190253 1.095101 3.912888 4.678240 2.760750 4.938388 4.144411 7.041728 7.550152 6.902077 5.811028 9.200582 8.183844 7.570761 8.297922 10.051876 10.734655 10.415724 5.853631 5.024903 0.000000 4.647142 7.290057 2.073639 4.967343 5.725730 6.480806 7.075945 3.442800 3.895550 8.719637 3.317802 2.184738 5.297557 6.098812 5.753666 4.475881 1.097669 7.523431 6.973985 8.443186 8.201189 4.542386 4.943094 5.732852 5.853652 6.948805 6.756849 7.366424 7.884749 9.092750 9.040519 9.361397 2.483829 5.957687 4.571069 0.000000 5.127064 6.323787 6.329945 6.419912 4.854509 6.529126 5.004868 5.157199 4.141100 6.981424 4.945063 6.463954 2.731118 2.190606 3.484879 4.661243 6.909005 1.096864 3.942984 2.164528 3.454947 6.817851 7.226172 5.816731 4.060736 7.614012 6.051412 4.237063 5.255537 6.608782 8.011161 7.156432 7.326538 2.491057 5.631116 8.000017 0.000000 7.387974 9.830267 5.009905 8.756001 7.620898 9.648848 8.632299 6.387370 4.956105 10.956378 4.141816 6.928417 4.667140 3.485032 2.189456 2.732013 6.296150 3.942438 1.096328 3.455277 2.165507 8.801994 9.316494 8.222621 6.745340 10.667758 9.378913 8.261369 9.037690 10.850135 11.849421 11.256165 8.020003 5.617989 2.535916 7.059621 5.039300 0.000000 7.437066 8.807750 7.571407 8.792836 7.188207 9.006629 7.452724 7.194173 5.916634 9.440105 6.213378 8.358096 4.659732 3.458930 3.952761 5.368034 8.466797 2.162236 3.439309 1.095589 2.195017 9.111333 9.569721 8.059736 6.270540 10.091292 8.503331 6.719090 7.594405 9.030828 10.484762 9.543525 9.336930 4.814659 6.016002 9.505009 2.498386 4.349873 0.000000 8.333068 10.287978 7.062313 9.748115 8.299371 10.311534 8.956452 7.671830 6.222336 11.166787 5.914162 8.543018 5.372897 3.954100 3.458592 4.659239 8.226315 3.439744 2.161680 2.194987 1.095588 9.925715 10.432884 9.043780 7.333210 11.389581 9.897669 8.381283 9.199116 10.886681 12.164601 11.345973 9.618371 5.986797 4.856949 9.127291 4.349071 2.500467 2.514407 0.000000 C18H19N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.21269999999987 AuxInfo=1/0/N:10,20,21,18,19,12,17,6,7,4,5,13,16,14,15,9,11,8,3,2,1/E:(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40NNN2CCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s2s4;s2s5;s1;s8;s2;s3s9;s8;s9;s13;s14;s11s15;s3s12;s14;s15;s18;s19s20;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;s12;s13;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5054201 0.1909371 0.1427457 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= 13530 NPrTT= 69133 LenC2= 11853 LenP2D= 37964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.12D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -860.138965869777 -860.230628617819 -0.091662748042 -860.315650960070 -0.085022342251 -859.662757943566 0.652893016505 -860.310952012405 -0.648194068840 -860.393427412248 -0.082475399842 -860.393824695109 -0.000397282862 -860.393938664723 -0.000113969614 -860.393963000738 -0.000024336015 -860.394175064693 -0.000212063955 -860.394175085580 -0.000000020887 -860.394175545224 -0.000000459645 -860.394175853932 -0.000000308708 -860.394175893113 -0.000000039181 -860.394175898684 -0.000000005571 -860.394175899212 -0.000000000528 -860.394175899217 -0.000000000005 -860.394175899203 0.000000000014 -860.394175899 18 8.560144186323e+02 -5.132588748779e+03 1.849134391726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484409956. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.87D+02 1.79D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.01D+02 1.93D+00. 120 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.50D+00 1.01D-01. 120 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.49D-04 1.99D-03. 77 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 8.54D-08 3.13D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.23D-11 3.07D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 2.78D-15 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.293 -35.101 272.746 3.987 2.777 111.929 630.379 -70.440 610.063 12.698 14.643 185.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3795.800S 2017-10-10T15:56:30.000+02:00 -14.02428 -13.99941 -13.98179 -9.95595 -9.93604 -9.93553 -9.93407 -9.92976 -9.92975 -9.92845 -9.92080 -9.91880 -9.91789 -9.91668 -9.90813 -9.90762 -9.90758 -9.90747 -9.90583 -9.90265 -9.89947 -0.88341 -0.85304 -0.83875 -0.79038 -0.74294 -0.72383 -0.70690 -0.69750 -0.67391 -0.66152 -0.64556 -0.60324 -0.59525 -0.57966 -0.56347 -0.54200 -0.53803 -0.50838 -0.49088 -0.47988 -0.46697 -0.44028 -0.42978 -0.42576 -0.42211 -0.41566 -0.41290 -0.40562 -0.39751 -0.39072 -0.38387 -0.37183 -0.36826 -0.36399 -0.36052 -0.34569 -0.34360 -0.34043 -0.33467 -0.32877 -0.32072 -0.31358 -0.31041 -0.29950 -0.29205 -0.27977 -0.27390 -0.24656 -0.22211 -0.19618 -0.19383 -0.17493 -0.17131 -0.09148 -0.04537 -0.03574 -0.00230 0.01835 0.06224 0.07210 0.07803 0.08566 0.08965 0.10212 0.10513 0.11137 0.11966 0.12570 0.12857 0.13040 0.13263 0.13453 0.14003 0.14405 0.15032 0.15743 0.15921 0.16504 0.16704 0.17110 0.17465 0.18354 0.18562 0.19209 0.19948 0.20632 0.21001 0.21158 0.22211 0.23247 0.23439 0.23775 0.25237 0.25504 0.25984 0.26076 0.26612 0.27468 0.27624 0.28075 0.28625 0.30426 0.31197 0.31578 0.31809 0.31829 0.32928 0.33460 0.33641 0.34474 0.34666 0.35152 0.35527 0.36055 0.36949 0.37378 0.37644 0.37823 0.38358 0.38691 0.39519 0.39660 0.40387 0.40599 0.41008 0.41466 0.41898 0.42849 0.43480 0.43844 0.44723 0.45544 0.46466 0.47359 0.48026 0.48663 0.49082 0.51599 0.53629 0.54046 0.55148 0.56037 0.56507 0.57431 0.58854 0.59241 0.60223 0.61744 0.62417 0.63653 0.64834 0.66129 0.67116 0.68688 0.69724 0.72830 0.74146 0.76290 0.78492 0.78911 0.80963 0.83332 0.83391 0.85537 0.87755 0.90186 0.90788 0.91624 0.93108 0.94121 0.94471 0.94978 0.96917 0.98400 0.99336 0.99522 1.01461 1.02128 1.03418 1.04207 1.04652 1.05735 1.08881 1.10974 1.12699 1.13936 1.14485 1.15903 1.16751 1.18054 1.19140 1.19814 1.21131 1.22006 1.23692 1.25010 1.28825 1.29899 1.36388 1.42758 1.44003 1.46184 1.49775 1.51216 1.52654 1.58636 22.27492 22.45146 22.50191 22.51370 22.56135 22.56595 22.56895 22.57887 22.60700 22.62767 22.65362 22.66289 22.69006 22.69834 22.73937 22.76939 22.78309 22.81069 31.51886 31.56310 31.57447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.181987 -0.063140 -0.024838 -0.396832 -0.427327 -0.384057 -0.371697 0.383752 0.259652 -0.614027 -0.076513 -0.335941 -0.590789 0.384800 0.414870 -0.553180 -0.396327 -0.434365 -0.409140 -0.243915 -0.243319 0.228278 0.211132 0.233086 0.251972 0.213781 0.191448 0.185317 0.214581 0.190471 0.224893 0.225035 0.236324 0.259550 0.267132 0.231620 0.239596 0.244851 0.227168 0.228085 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N C C C C C C C C C C C C C C C C C C -0.181987 -0.063140 -0.024838 0.042578 0.057731 0.021173 0.028200 0.383752 0.259652 0.026372 -0.076513 -0.099617 -0.331239 0.384800 0.414870 -0.286048 -0.164706 -0.194769 -0.164289 -0.016746 -0.015234 0.00000 -1.37872425e+00 -1.20324414e+00 -1.28024166e-01 3.28292630e+02 -3.51005843e+01 2.72745781e+02 3.98743051e+00 2.77696280e+00 1.11929292e+02 -8.3337 -1.7666 -0.0004 0.0003 0.0006 15.4079 40.7197 57.7176 64.9738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5151 57.6754 64.6451 99.0297 124.0303 145.7987 201.9136 210.6653 224.1465 233.8438 256.9002 282.1471 303.0889 320.7671 329.8258 356.1426 393.7660 396.5505 424.7362 473.1016 482.0030 492.2012 504.4145 510.2707 550.0884 585.7553 610.4149 622.3649 640.2011 654.7714 703.1344 750.0701 757.9489 766.2055 772.5411 790.1132 815.8050 826.7876 851.0553 860.3479 894.9822 905.6881 913.1674 924.7149 932.3809 945.6360 968.3268 989.6139 1007.9162 1013.9456 1018.5949 1050.5016 1063.9972 1069.6961 1076.0330 1082.9395 1127.0357 1141.6280 1150.7893 1152.7340 1163.7407 1170.8244 1197.3516 1213.4983 1225.2941 1244.5291 1259.4450 1275.8175 1286.4594 1294.0414 1310.6537 1338.7566 1346.4367 1351.4614 1361.6242 1370.7977 1376.4659 1384.5546 1397.0579 1410.7092 1431.4346 1437.8393 1447.7697 1453.3511 1458.5072 1460.6558 1468.2694 1473.8660 1481.0800 1481.4150 1529.7369 1553.2133 1565.9853 1603.0069 1637.6591 2841.2796 2852.4387 2869.4042 2921.5443 2935.0903 3020.1316 3028.0653 3032.3478 3058.7177 3077.8164 3097.1165 3111.3319 3118.0939 3126.1325 3133.4523 3142.7280 3151.3371 3161.5842 3164.2730 4.0535 4.0186 3.2624 4.5797 3.8141 3.6853 3.9419 3.5420 1.2482 4.3244 3.0093 3.2504 3.4719 2.5927 2.8136 2.8828 4.5478 2.4799 2.9109 3.0138 2.6283 4.6401 3.7999 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