Gaussian 09 GINC-KIMIK2026 CBGUSER 000209465 EM64L-G09RevD.01 12-Nov-2017 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 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24552.inp" -scrdir="/scratch/" chk=000209465.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 000209465 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 15 16 7 9 25 8 10 26 6 7 17 18 8 19 20 21 22 23 24 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 1.2095 1.2095 1.4963 1.4961 1.0264 1.4963 1.4961 1.0264 1.5321 1.5376 1.1095 1.107 1.5376 1.107 1.1095 1.1129 1.1115 1.1129 1.1115 1.5361 1.1131 1.1116 1.5361 1.1116 1.1131 1.5308 1.1101 1.1105 1.5308 1.1105 1.1101 1.5124 1.1088 1.1111 1.5124 1.1111 1.1088 1.1031 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 4 4 4 6 6 23 3 3 3 11 11 27 4 4 4 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 1 1 13 2 2 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 25 25 10 26 26 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 39 14 40 40 111.5641 109.6601 109.6912 111.564 109.6602 109.6908 110.9474 110.4131 110.1283 109.2897 110.2277 105.7034 110.9471 110.1294 110.4127 110.2278 109.2894 105.7032 108.9977 107.7938 113.2497 109.8511 110.1665 106.705 108.9982 107.7932 113.2497 109.8502 110.1664 106.7061 109.058 107.4786 113.2423 110.0588 110.2044 106.7217 109.0567 113.2422 107.4801 110.2044 110.0586 106.722 111.3852 110.8684 109.87 109.5708 109.9114 105.0466 111.3855 109.869 110.8679 109.912 109.5704 105.0475 112.3017 110.1806 110.378 110.0167 108.3591 105.3591 112.3013 110.3781 110.181 108.3568 110.0193 105.3588 123.7553 121.4436 114.7971 123.7547 121.4437 114.7976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 25 25 25 7 7 7 25 25 25 10 10 10 26 26 26 8 8 8 26 26 26 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 35 35 36 36 12 12 37 37 38 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 21 22 5 21 22 11 27 28 11 27 28 6 23 24 6 23 24 12 29 30 12 29 30 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 1 39 1 39 1 39 2 40 2 40 2 40 -177.6343 63.1777 -54.6268 -55.9033 -175.0914 67.1042 174.2618 -66.4489 51.1662 52.5489 171.8382 -70.5467 177.6262 -63.1869 54.6184 55.8958 175.0827 -67.1119 -174.2786 -51.1841 66.4322 -52.5659 70.5285 -171.8551 179.9898 57.6719 -58.6862 58.6648 -63.653 179.9889 -57.6931 179.989 63.6309 -176.0114 -58.1126 59.1556 -54.0286 63.8702 -178.8616 61.7293 179.6281 -63.1037 176.0258 58.128 -59.1409 -61.7136 -179.6114 63.1198 54.0439 -63.8539 178.8772 172.4359 -65.2687 50.4017 54.7629 177.0582 -67.2714 -62.6733 59.622 175.2924 -172.4356 -50.4011 65.2696 62.6747 -175.2908 -59.62 -54.7617 67.2728 -177.0565 170.3121 -66.6687 49.2796 47.2714 170.2906 -73.7611 -67.6776 55.3415 171.2898 -170.278 -49.2487 66.6995 67.7123 -171.2583 -55.3101 -47.238 73.7914 -170.2604 -15.1085 165.6096 -138.2198 42.4983 107.0774 -72.2046 15.1488 -165.57 -107.0353 72.2459 138.2621 -42.4567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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= 10440 NPrTT= 51768 LenC2= 7664 LenP2D= 24110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.90D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00253 0.00269 0.00285 0.00289 0.00341 0.00358 0.00407 0.00418 0.00419 0.00420 0.00427 0.00602 0.01548 0.01959 0.03257 0.03475 0.03475 0.03526 0.03527 0.03544 0.04004 0.04085 0.04094 0.04116 0.04282 0.04776 0.04787 0.04796 0.04805 0.04807 0.05096 0.05168 0.05353 0.05406 0.05410 0.05416 0.08245 0.08281 0.08322 0.08347 0.08900 0.09022 0.09040 0.09045 0.09689 0.09917 0.11682 0.11687 0.12103 0.12144 0.12173 0.12200 0.12506 0.12649 0.12664 0.12670 0.13385 0.13409 0.15979 0.16000 0.21371 0.21665 0.21874 0.21875 0.21884 0.21890 0.21894 0.21898 0.21907 0.22000 0.22084 0.22287 0.23102 0.23857 0.28103 0.28733 0.28796 0.28871 0.29156 0.29349 0.29696 0.31110 0.31594 0.32071 0.32270 0.32277 0.32294 0.32343 0.32434 0.32437 0.32438 0.32462 0.32489 0.32513 0.32549 0.32581 0.32591 0.32637 0.32649 0.32670 0.32731 0.32766 0.32779 0.32787 0.32913 0.32919 0.33343 0.33787 0.34813 0.42827 0.43333 0.81759 1.00186 RFO step: Lambda=-3.50186505D-07. 1 2 3 0.00100812 0.00000142 0.00000000 0.00000073 0.00000061 0.00000061 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 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 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 2.36968 2.36968 2.79409 2.79013 1.94757 2.79409 2.79013 1.94757 2.91838 2.91163 2.09251 2.10006 2.91163 2.10006 2.09251 2.09579 2.11891 2.09579 2.11891 2.91105 2.09671 2.12160 2.91105 2.12160 2.09671 2.90788 2.09396 2.08800 2.90788 2.08800 2.09396 2.86923 2.10138 2.10392 2.86923 2.10392 2.10138 2.12151 2.12151 2.00618 1.94225 1.94186 2.00618 1.94225 1.94185 1.96769 1.92773 1.90535 1.89334 1.90668 1.85985 1.96769 1.90535 1.92773 1.90668 1.89334 1.85985 1.94036 1.88237 1.96792 1.90779 1.90565 1.85709 1.94036 1.88237 1.96792 1.90779 1.90565 1.85709 1.93642 1.88236 1.96874 1.91283 1.90553 1.85564 1.93642 1.96874 1.88236 1.90553 1.91283 1.85564 1.95648 1.92104 1.90578 1.90361 1.92222 1.85185 1.95648 1.90577 1.92104 1.92222 1.90360 1.85185 2.00509 1.94215 1.93855 1.87488 1.86615 1.82654 2.00509 1.93855 1.94215 1.86614 1.87487 1.82654 2.18290 2.10220 1.99808 2.18290 2.10220 1.99807 3.11989 1.02863 -1.01656 -0.93596 -3.02722 1.21078 3.14011 -1.04799 0.99588 0.91258 3.00767 -1.23165 -3.11992 -1.02866 1.01652 0.93594 3.02720 -1.21080 -3.14012 -0.99589 1.04797 -0.91259 1.23163 -3.00769 3.14158 1.01917 -1.02031 1.02028 -1.10213 3.14158 -1.01919 3.14158 1.10211 3.13674 -1.07035 0.95463 -1.00576 1.07033 3.09531 1.01508 3.09117 -1.16703 -3.13675 1.07034 -0.95464 -1.01509 -3.09118 1.16702 1.00575 -1.07034 -3.09532 3.12101 -1.04019 0.98603 1.04416 -3.11703 -1.09081 -0.98184 1.14015 -3.11682 -3.12103 -0.98605 1.04017 0.98182 3.11680 -1.14017 -1.04418 1.09079 3.11701 3.05642 -1.09167 0.93579 0.92446 3.05956 -1.19618 -1.10116 1.03393 3.06138 -3.05640 -0.93577 1.09169 1.10119 -3.06136 -1.03391 -0.92444 1.19619 -3.05954 -0.05313 3.09406 -2.22411 0.92308 2.10647 -1.02952 0.05311 -3.09402 -2.10649 1.02957 2.22409 -0.92303 0.00021 0.00021 0.00010 0.00009 0.00002 0.00010 0.00009 0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00007 -0.00002 0.00003 -0.00007 0.00003 -0.00002 -0.00007 -0.00007 -0.00011 0.00003 0.00002 -0.00011 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 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-0.00028 0.00003 -0.00009 0.00029 -0.00002 0.00004 0.00004 -0.00028 0.00030 -0.00009 -0.00002 -0.00007 -0.00003 0.00018 -0.00003 -0.00002 -0.00003 -0.00007 0.00019 -0.00003 -0.00002 -0.00003 -0.00004 0.00000 0.00012 0.00008 0.00007 -0.00014 -0.00014 -0.00001 0.00008 0.00012 -0.00014 0.00007 -0.00015 -0.00011 -0.00012 0.00023 -0.00011 -0.00012 0.00023 0.00033 0.00038 0.00054 -0.00038 -0.00032 -0.00017 0.00041 0.00016 -0.00003 0.00109 0.00083 0.00065 -0.00026 -0.00033 -0.00048 0.00043 0.00037 0.00022 -0.00040 0.00005 -0.00014 -0.00107 -0.00062 -0.00080 0.00002 0.00003 0.00010 -0.00006 -0.00004 0.00002 0.00000 0.00002 0.00008 -0.00018 -0.00025 -0.00030 -0.00018 -0.00026 -0.00031 -0.00017 -0.00024 -0.00029 0.00019 0.00026 0.00031 0.00018 0.00025 0.00030 0.00019 0.00027 0.00032 0.00044 0.00033 0.00038 0.00082 0.00071 0.00075 0.00072 0.00061 0.00066 -0.00039 -0.00033 -0.00029 -0.00068 -0.00062 -0.00057 -0.00078 -0.00071 -0.00067 0.00084 0.00102 0.00097 0.00095 0.00113 0.00108 0.00102 0.00120 0.00115 -0.00085 -0.00098 -0.00103 -0.00103 -0.00115 -0.00121 -0.00096 -0.00108 -0.00114 0.00088 0.00109 0.00068 0.00088 0.00087 0.00108 -0.00089 -0.00109 -0.00088 -0.00108 -0.00068 -0.00088 0.00023 0.00023 0.00049 0.00049 0.00014 0.00049 0.00049 0.00014 0.00001 -0.00008 0.00000 -0.00004 -0.00008 -0.00004 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00007 -0.00004 -0.00002 -0.00004 -0.00007 -0.00004 -0.00006 -0.00004 -0.00004 -0.00004 -0.00006 -0.00013 -0.00007 0.00005 -0.00013 0.00005 -0.00007 -0.00016 -0.00016 -0.00090 -0.00043 -0.00057 -0.00090 -0.00043 -0.00056 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00008 -0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00008 -0.00003 -0.00008 -0.00020 0.00003 0.00024 0.00005 -0.00003 -0.00008 -0.00020 0.00002 0.00025 0.00005 -0.00007 -0.00021 -0.00020 -0.00002 0.00036 0.00013 -0.00007 -0.00019 -0.00022 0.00037 -0.00002 0.00013 -0.00008 0.00001 0.00011 -0.00014 -0.00007 0.00019 -0.00008 0.00011 0.00001 -0.00007 -0.00013 0.00018 -0.00005 0.00026 0.00002 0.00002 -0.00034 0.00009 -0.00006 0.00002 0.00026 -0.00033 0.00002 0.00008 -0.00005 -0.00017 0.00021 -0.00005 -0.00017 0.00021 0.00121 0.00125 0.00136 -0.00073 -0.00069 -0.00058 -0.00077 -0.00096 -0.00105 0.00110 0.00091 0.00082 -0.00115 -0.00120 -0.00130 0.00077 0.00073 0.00062 0.00078 0.00107 0.00098 -0.00108 -0.00079 -0.00089 0.00002 0.00003 -0.00002 0.00005 0.00007 0.00001 0.00000 0.00001 -0.00004 0.00050 0.00039 0.00060 0.00044 0.00033 0.00054 0.00054 0.00044 0.00065 -0.00049 -0.00038 -0.00060 -0.00054 -0.00043 -0.00064 -0.00043 -0.00032 -0.00054 -0.00003 -0.00025 0.00004 0.00028 0.00006 0.00035 -0.00007 -0.00029 0.00000 0.00007 0.00000 0.00029 0.00010 0.00003 0.00032 -0.00025 -0.00032 -0.00003 0.00089 0.00109 0.00136 0.00103 0.00122 0.00150 0.00092 0.00112 0.00139 -0.00090 -0.00137 -0.00110 -0.00094 -0.00140 -0.00113 -0.00104 -0.00150 -0.00123 0.00001 -0.00005 -0.00030 -0.00037 -0.00026 -0.00032 0.00013 -0.00010 0.00039 0.00017 0.00044 0.00021 2.36991 2.36991 2.79459 2.79062 1.94771 2.79459 2.79062 1.94771 2.91839 2.91154 2.09251 2.10002 2.91154 2.10002 2.09251 2.09576 2.11888 2.09576 2.11888 2.91103 2.09664 2.12156 2.91103 2.12156 2.09664 2.90784 2.09391 2.08796 2.90784 2.08796 2.09391 2.86910 2.10131 2.10397 2.86910 2.10397 2.10131 2.12135 2.12135 2.00528 1.94182 1.94129 2.00528 1.94182 1.94129 1.96767 1.92769 1.90532 1.89335 1.90669 1.85993 1.96767 1.90532 1.92769 1.90669 1.89334 1.85993 1.94033 1.88229 1.96771 1.90781 1.90590 1.85714 1.94033 1.88229 1.96771 1.90781 1.90590 1.85714 1.93635 1.88214 1.96854 1.91282 1.90590 1.85577 1.93635 1.96854 1.88214 1.90590 1.91282 1.85577 1.95640 1.92105 1.90588 1.90347 1.92215 1.85204 1.95640 1.90589 1.92105 1.92215 1.90347 1.85204 2.00504 1.94240 1.93856 1.87490 1.86581 1.82662 2.00504 1.93856 1.94240 1.86581 1.87490 1.82662 2.18285 2.10203 1.99829 2.18285 2.10203 1.99829 3.12110 1.02988 -1.01520 -0.93669 -3.02791 1.21020 3.13934 -1.04895 0.99483 0.91368 3.00857 -1.23084 -3.12108 -1.02986 1.01522 0.93671 3.02793 -1.21018 -3.13934 -0.99483 1.04895 -0.91368 1.23084 -3.00857 -3.14159 1.01920 -1.02033 1.02033 -1.10206 -3.14159 -1.01920 -3.14159 1.10207 3.13724 -1.06996 0.95523 -1.00532 1.07066 3.09586 1.01563 3.09161 -1.16638 -3.13724 1.06996 -0.95524 -1.01563 -3.09161 1.16638 1.00532 -1.07066 -3.09586 3.12097 -1.04044 0.98607 1.04445 -3.11697 -1.09046 -0.98191 1.13986 -3.11682 -3.12096 -0.98605 1.04045 0.98192 3.11683 -1.13985 -1.04444 1.09047 3.11698 3.05732 -1.09058 0.93715 0.92549 3.06078 -1.19468 -1.10024 1.03505 3.06278 -3.05731 -0.93714 1.09059 1.10025 -3.06276 -1.03503 -0.92548 1.19469 -3.06077 -0.05312 3.09401 -2.22442 0.92272 2.10621 -1.02984 0.05324 -3.09412 -2.10609 1.02974 2.22453 -0.92282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000031 0.002984 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.766241e-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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 15 16 7 9 25 8 10 26 6 7 17 18 8 19 20 21 22 23 24 11 27 28 12 29 30 13 31 32 14 33 34 15 35 36 16 37 38 39 40 1.254 1.254 1.4786 1.4765 1.0306 1.4786 1.4765 1.0306 1.5443 1.5408 1.1073 1.1113 1.5408 1.1113 1.1073 1.109 1.1213 1.109 1.1213 1.5405 1.1095 1.1227 1.5405 1.1227 1.1095 1.5388 1.1081 1.1049 1.5388 1.1049 1.1081 1.5183 1.112 1.1133 1.5183 1.1133 1.112 1.1227 1.1227 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 9 8 8 10 6 6 6 7 7 17 5 5 5 8 8 19 3 3 3 5 5 21 4 4 4 6 6 23 3 3 3 11 11 27 4 4 4 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 11 11 11 15 15 35 12 12 12 16 16 37 1 1 13 2 2 14 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 9 25 25 10 26 26 7 17 18 17 18 18 8 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 16 37 38 37 38 38 13 39 39 14 40 40 114.9457 111.2828 111.2601 114.9456 111.2828 111.26 112.7403 110.4509 109.1688 108.4804 109.2447 106.5615 112.7402 109.1688 110.4509 109.2446 108.4805 106.5615 111.1745 107.8521 112.7533 109.3081 109.1858 106.4034 111.1745 107.8521 112.7533 109.3081 109.1857 106.4033 110.9486 107.851 112.8003 109.5973 109.179 106.3203 110.9487 112.8002 107.8511 109.1789 109.5973 106.3203 112.0979 110.0674 109.193 109.0685 110.1349 106.1033 112.0979 109.1928 110.0674 110.135 109.0684 106.1034 114.883 111.2768 111.0706 107.4227 106.9223 104.6528 114.8834 111.0706 111.2769 106.9218 107.4224 104.6531 125.0708 120.447 114.4814 125.0709 120.4471 114.4812 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 25 25 25 7 7 7 25 25 25 10 10 10 26 26 26 8 8 8 26 26 26 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 35 35 36 36 12 12 37 37 38 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 5 21 22 5 21 22 11 27 28 11 27 28 6 23 24 6 23 24 12 29 30 12 29 30 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 4 23 24 4 23 24 4 23 24 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 16 37 38 16 37 38 16 37 38 1 39 1 39 1 39 2 40 2 40 2 178.7564 58.9361 -58.2444 -53.6268 -173.4471 69.3724 179.915 -60.0452 57.0597 52.2868 172.3266 -70.5685 -178.7584 -58.938 58.2425 53.6252 173.4456 -69.3739 -179.9157 -57.0606 60.0443 -52.2878 70.5674 -172.3277 -180.0007 58.3941 -58.4592 58.4578 -63.1473 -180.0006 -58.3955 -180.0006 63.146 179.7222 -61.3266 54.6965 -57.6259 61.3253 177.3484 58.16 177.1112 -66.8657 -179.7226 61.3261 -54.6969 -58.1605 -177.1117 66.8653 57.6254 -61.3258 -177.3489 178.8204 -59.5982 56.4953 59.8261 -178.5926 -62.499 -56.2554 65.3259 -178.5805 -178.8218 -56.4966 59.5971 56.2542 178.5794 -65.3269 -59.8273 62.4979 178.5916 175.1202 -62.5479 53.6166 52.9678 175.2996 -68.5358 -63.0921 59.2397 175.4043 -175.119 -53.6157 62.5491 63.0935 -175.4033 -59.2384 -52.9666 68.5366 -175.2985 -3.0441 177.2769 -127.4323 52.8887 120.6916 -58.9874 3.0428 -177.2743 -120.6927 58.9902 127.4312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.478280 0.000000 5.155978 11.349597 0.000000 11.349805 5.155974 6.266250 0.000000 7.533682 8.954520 2.470044 3.834778 0.000000 8.954624 7.533654 3.834767 2.470050 1.532100 0.000000 6.553745 10.020055 1.496326 4.998056 1.537595 2.529020 0.000000 10.020134 6.553660 4.998025 1.496327 2.529013 1.537593 3.895242 0.000000 4.303823 12.476729 1.496125 7.471359 3.818107 5.002214 2.474471 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8.989160 2.179591 10.095178 2.799053 11.483343 4.245211 12.649471 4.275185 4.671263 5.083217 5.425214 2.488566 3.133212 6.941509 6.656974 2.974193 7.551556 0.000000 4.802102 12.758263 2.173745 7.723515 4.225019 5.264085 2.790419 6.660516 1.122702 9.070525 2.183991 10.168192 2.769210 11.555622 4.173442 12.732336 4.724623 4.419787 5.442778 5.185234 3.105985 2.628811 6.799195 6.979997 2.560198 7.798443 1.786504 0.000000 12.758245 4.802099 7.723507 2.173744 5.264082 4.225012 6.660503 2.790423 9.070506 1.122702 10.168178 2.183989 11.555597 2.769199 12.732311 4.173428 5.185212 5.442806 4.419759 4.724625 6.799157 6.979997 3.106016 2.628800 7.798470 2.560187 9.167722 9.420068 0.000000 12.659667 4.905867 7.646173 2.101280 5.191869 4.136105 6.572456 2.730061 8.989178 1.109529 10.095184 2.179592 11.483361 2.799064 12.649481 4.245226 5.425183 5.083233 4.671264 4.275215 6.941511 6.657014 2.488573 3.133179 7.551580 2.974194 9.259627 9.167773 1.786504 0.000000 2.761377 14.179137 2.743621 8.926930 5.091338 6.517617 4.136280 7.607877 2.184547 10.079796 1.108077 11.391828 2.170207 12.622628 2.776022 13.952179 5.232423 4.940571 6.898464 6.683570 4.683236 4.415169 7.535457 7.679651 2.479026 9.168671 3.099677 2.555005 10.249366 10.023528 0.000000 2.942991 14.103118 2.704499 8.876336 5.038259 6.473265 4.103961 7.551965 2.170946 10.027335 1.104923 11.343137 2.181575 12.576445 2.867651 13.893590 4.860938 5.190316 6.629090 6.877922 4.302389 4.730102 7.687086 7.415048 2.928787 8.973212 2.520643 3.096792 10.043564 10.129720 1.768581 0.000000 14.103120 2.943015 8.876351 2.704507 6.473274 5.038276 7.551989 4.103962 10.027363 2.170943 11.343155 1.104923 12.576475 2.181577 13.893613 2.867671 6.877923 6.629092 5.190348 4.860957 7.687119 7.415077 4.302379 4.730099 8.973226 2.928813 10.129755 10.043605 3.096790 2.520633 11.409454 11.497379 0.000000 14.179115 2.761380 8.926918 2.743613 6.517610 5.091325 7.607859 4.136278 10.079774 2.184548 11.391812 1.108077 12.622602 2.170205 13.952154 2.776018 6.683568 6.898465 4.940557 5.232399 7.535435 7.679626 4.683238 4.415177 9.168674 2.479022 10.023497 10.249340 2.555011 3.099677 11.593831 11.409436 1.768583 0.000000 3.180714 15.296150 4.197907 10.247497 6.586640 7.773888 5.239459 9.107837 2.847243 11.562163 2.201423 12.711071 1.112003 14.079051 2.133765 15.271946 6.631308 6.918417 7.716840 7.968079 5.124675 5.520262 9.373877 9.133092 4.681941 10.183592 2.637651 3.163202 11.704151 11.770211 3.105389 2.538712 12.738720 12.656592 0.000000 3.142029 15.262441 4.161054 10.200217 6.553392 7.719804 5.174180 9.075115 2.774973 11.524553 2.199831 12.661107 1.113346 14.033613 2.128133 15.230954 6.847357 6.674243 7.848168 7.700868 5.344719 5.147429 9.181019 9.279865 4.375981 10.256802 3.094543 2.519831 11.805464 11.603639 2.583552 3.111869 12.560312 12.723330 1.761375 0.000000 15.262408 3.142030 10.200195 4.161043 7.719787 6.553374 9.075092 5.174169 11.524524 2.774965 12.661080 2.199830 14.033578 1.113346 15.230918 2.128127 7.700828 7.848181 6.674206 6.847355 9.180972 9.279860 5.344734 5.147399 10.256814 4.375963 11.603578 11.805459 2.519811 3.094547 12.723343 12.560254 3.111869 2.583554 14.172895 14.237246 0.000000 15.296166 3.180705 10.247523 4.197923 7.773909 6.586666 9.107869 5.239474 11.562200 2.847255 12.711099 2.201424 14.079089 1.112002 15.271978 2.133761 7.968069 7.716880 6.918432 6.631355 9.373895 9.133151 5.124707 5.520251 10.183640 4.681953 11.770229 11.704223 3.163202 2.637675 12.656647 12.738706 2.538708 3.105388 14.326549 14.172979 1.761378 0.000000 2.063878 17.469550 6.028063 12.314690 8.518647 9.828800 7.268910 11.087069 4.782201 13.574851 3.572697 14.798953 2.231236 16.119353 1.122653 17.374714 8.576651 8.606635 9.934558 9.962986 7.381457 7.458487 11.180407 11.118148 6.161156 12.370196 4.956552 4.899276 13.723915 13.648565 3.838442 3.888258 14.797194 14.847715 2.495535 2.526291 16.215641 16.259710 0.000000 17.469538 2.063879 12.314689 6.028065 9.828800 8.518650 11.087072 7.268909 13.574853 4.782200 14.798951 3.572698 16.119353 2.231233 17.374710 1.122653 9.962965 9.934574 8.606630 8.576666 11.180397 11.118168 7.381468 7.458469 12.370216 6.161158 13.648549 13.723940 4.899265 4.956557 14.847739 14.797163 3.888261 3.838448 16.259672 16.215677 2.526298 2.495511 18.329222 0.000000 3.6341291 0.0701807 0.0691758 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= 184 187 187 187 187 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 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= 10440 NPrTT= 51768 LenC2= 7600 LenP2D= 23892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.11D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 181 181 185 185 186 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.208161932533 -730.338685997532 -0.130524064999 -730.492400618482 -0.153714620950 -729.790952139531 0.701448478951 -730.521499658418 -0.730547518888 -730.590969815010 -0.069470156592 -730.591803655655 -0.000833840645 -730.591863085901 -0.000059430246 -730.591866364720 -0.000003278819 -730.591926177288 -0.000059812568 -730.591926204854 -0.000000027567 -730.591926248029 -0.000000043174 -730.591926281586 -0.000000033558 -730.591926286014 -0.000000004427 -730.591926286030 -0.000000000016 -730.591926286053 -0.000000000023 -730.591926286 16 7.273662403091e+02 -3.663152284414e+03 1.224978949269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.91204510e-05 2.85444810e-04 7.95501972e-04 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005091456 -0.064963560 0.023889678 -0.005083299 0.064946497 -0.023939406 -0.000256267 0.021018268 0.002310874 0.000257686 -0.021020881 -0.002310091 0.002371000 0.005570258 -0.004519753 -0.002371979 -0.005569854 0.004524097 0.005605761 -0.012508244 -0.009776310 -0.005608912 0.012507631 0.009778790 -0.003697047 -0.012334178 -0.010584022 0.003693182 0.012336995 0.010587458 -0.002208695 -0.001940945 0.000624737 0.002214394 0.001940373 -0.000634707 -0.003843212 0.001385898 -0.003404421 0.003838397 -0.001390195 0.003412238 -0.006955149 0.056295219 -0.019198990 0.006945225 -0.056280618 0.019241255 0.001248318 0.002347437 0.000281115 0.000169450 0.000140760 0.003039208 -0.000168568 -0.000141749 -0.003042023 -0.001248173 -0.002344455 -0.000282456 0.000090004 -0.002432119 0.001654441 0.000141020 0.001280794 0.004187024 -0.000089322 0.002429876 -0.001657134 -0.000139693 -0.001280919 -0.004188488 0.000540188 -0.004570737 0.003635990 -0.000539121 0.004571007 -0.003635367 0.000093547 -0.001672091 0.001805883 -0.000116410 0.001674054 0.004642089 0.000116284 -0.001673503 -0.004641655 -0.000090687 0.001673315 -0.001803744 -0.000687394 0.002381127 -0.000091273 -0.001423768 0.003342967 0.001144991 0.001423544 -0.003340664 -0.001143554 0.000686827 -0.002384638 0.000093919 0.002903760 0.000649159 0.000045047 0.001851413 0.000668720 0.001057255 -0.001848281 -0.000665496 -0.001059093 -0.002904717 -0.000649188 -0.000045283 0.011035339 0.006471932 -0.002908069 -0.011036098 -0.006468253 0.002909750 0.064963560 0.012794382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.602775032076 -730.602850630297 -0.000075598221 -730.602850929946 -0.000000299649 -730.603109834202 -0.000258904256 -730.603108501955 0.000001332247 -730.603110173909 -0.000001671953 -730.603110223352 -0.000000049444 -730.603110234497 -0.000000011145 -730.603110234614 -0.000000000117 -730.603110234654 -0.000000000040 -730.603110235 10 7.268919877083e+02 -3.643749830434e+03 1.215527698205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 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 -18.769973 -18.769973 -13.976651 -13.976650 -9.992602 -9.992602 -9.920544 -9.920543 -9.916702 -9.916701 -9.916116 -9.916111 -9.897831 -9.897830 -9.891905 -9.891820 -0.960900 -0.960900 -0.820883 -0.819253 -0.729318 -0.724652 -0.704870 -0.659326 -0.635822 -0.604878 -0.555775 -0.548893 -0.544379 -0.521568 -0.502157 -0.501656 -0.445549 -0.439515 -0.432534 -0.431492 -0.423181 -0.409500 -0.406348 -0.406282 -0.395968 -0.376539 -0.372932 -0.365550 -0.364035 -0.363404 -0.336869 -0.335793 -0.323438 -0.322670 -0.319585 -0.312990 -0.310593 -0.305911 -0.298473 -0.295800 -0.291789 -0.281826 -0.279240 -0.208301 -0.208139 -0.166136 -0.166123 -0.076903 -0.076901 0.064253 0.066629 0.079540 0.081378 0.085228 0.093351 0.097446 0.098245 0.106265 0.113286 0.124029 0.127048 0.134415 0.142767 0.146801 0.147501 0.153386 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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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13258 0.85914 0.98181 0.86427 1.35748 1.07229 0.92528 0.44872 0.20621 0.34606 1.13258 0.85914 0.98181 0.86427 1.35748 1.07229 0.92528 0.44872 0.20621 0.34606 1.15936 0.83098 0.83369 0.76511 0.89473 0.98494 1.16321 0.07859 0.21553 0.35033 1.15936 0.83098 0.83369 0.76511 0.89473 0.98493 1.16322 0.07859 0.21551 0.35034 1.17429 0.81422 0.72353 0.61993 0.85646 0.87859 0.92339 0.06905 0.13961 0.18200 1.17429 0.81422 0.72353 0.61993 0.85646 0.87859 0.92339 0.06906 0.13961 0.18200 1.17435 0.81425 0.73120 0.61927 0.80963 0.87765 0.93532 0.02634 0.12865 0.25240 1.17435 0.81425 0.73120 0.61927 0.80963 0.87765 0.93532 0.02634 0.12865 0.25240 1.17434 0.81426 0.73053 0.62027 0.82268 0.86728 0.93367 0.02849 0.12292 0.23438 1.17434 0.81426 0.73053 0.62027 0.82268 0.86728 0.93367 0.02849 0.12292 0.23438 1.17427 0.81425 0.72383 0.62073 0.84328 0.88628 0.93793 0.06138 0.11507 0.20850 1.17427 0.81425 0.72383 0.62073 0.84328 0.88628 0.93793 0.06138 0.11507 0.20850 1.17427 0.81420 0.72949 0.62365 0.87005 0.89908 0.91151 0.04834 0.15809 0.20332 1.17427 0.81420 0.72949 0.62365 0.87005 0.89908 0.91151 0.04834 0.15809 0.20332 1.17471 0.81399 0.79901 0.47573 0.95688 0.86496 0.63073 0.14015 0.04008 0.16895 1.17471 0.81399 0.79901 0.47573 0.95688 0.86496 0.63073 0.14015 0.04007 0.16896 0.51185 0.27374 0.51297 0.30953 0.51297 0.30953 0.51185 0.27374 0.51606 0.27875 0.51282 0.30874 0.51606 0.27875 0.51282 0.30874 0.50630 0.25476 0.50630 0.25476 0.51590 0.28224 0.51236 0.31966 0.51236 0.31966 0.51590 0.28224 0.51068 0.28388 0.51004 0.25431 0.51004 0.25431 0.51068 0.28388 0.50448 0.26535 0.50341 0.26998 0.50341 0.26998 0.50448 0.26535 0.51130 0.31894 0.51130 0.31894 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193825 -0.193824 -0.276480 -0.276479 -0.381079 -0.381081 -0.369055 -0.369054 -0.348817 -0.348817 -0.385521 -0.385520 -0.431991 -0.431990 -0.065190 -0.065191 0.214409 0.177499 0.177498 0.214410 0.205190 0.178443 0.205191 0.178442 0.238934 0.238933 0.201860 0.167980 0.167980 0.201861 0.205442 0.235658 0.235657 0.205442 0.230171 0.226611 0.226609 0.230172 0.169762 0.169762 0.00000 2.28804057e-05 9.89715012e-06 -6.52159262e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0000 -0.0002 0.0002 -125.1508 -104.0374 -97.2887 50.4165 0.7841 -2.2671 -16.3252 4.7882 11.5369 50.4165 0.7841 -2.2671 -0.3454 -0.7543 -3.0950 0.1461 -0.2095 -1.3357 -0.0738 -0.2834 -1.1142 0.5349 -20976.6634 -463.5432 -169.3948 3285.3286 -399.9676 -31.9769 6.4970 -56.8876 5.3334 -3476.8110 -2979.0949 -92.2673 37.6631 -28.7800 -28.0079 0 -730.6031102 4.686E-9 6.728E-5 -12.1373642,3.5599257,8.5774385,37.4834161,0.5829856,-1.6855453 C01 [X(C12H24N2O2)] 0.0000229 0.0000099 -0.0000652 @ 0.000022973 -0.000209273 0.000021582 -0.000023062 0.000208949 -0.000023929 0.000008908 -0.000183365 -0.000076799 -0.000008971 0.000183494 0.000076802 0.000025472 -0.000017947 0.000002784 -0.000025557 0.000017929 -0.000002587 -0.000109412 0.000086267 0.000027388 0.000109453 -0.000086442 -0.000027075 0.000093298 0.000129707 0.000044768 -0.000093243 -0.000130090 -0.000044994 0.000002593 -0.000052807 -0.000010948 -0.000003002 0.000053201 0.000011085 -0.000025841 -0.000069904 -0.000079064 0.000025608 0.000069602 0.000076705 -0.000031402 0.000333355 -0.000005918 0.000031568 -0.000331851 0.000013234 -0.000006106 0.000002462 -0.000000420 -0.000003088 0.000011624 -0.000006765 0.000003086 -0.000011519 0.000006602 0.000006091 -0.000002528 0.000000413 0.000003814 -0.000000628 0.000000540 0.000019060 0.000003339 -0.000004676 -0.000003701 0.000000595 -0.000000537 -0.000019155 -0.000003311 0.000004492 0.000005547 0.000005266 0.000036753 -0.000005608 -0.000005097 -0.000036856 -0.000010793 -0.000018728 0.000005365 -0.000022422 -0.000000482 -0.000005712 0.000022503 0.000000177 0.000005714 0.000010815 0.000018873 -0.000005482 0.000005238 0.000024461 -0.000001560 0.000012187 0.000012384 0.000007271 -0.000012547 -0.000012196 -0.000007692 -0.000005034 -0.000024366 0.000001772 0.000011484 0.000002343 0.000027071 0.000026014 0.000004029 0.000030853 -0.000025256 -0.000004776 -0.000030597 -0.000011466 -0.000002649 -0.000027083 -0.000035326 -0.000066153 0.000003364 0.000035281 0.000066052 -0.000005864 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000209465 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25238.inp" -scrdir="/scratch/" chk=000209465-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 000209465 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000324 0.000074 0.028101 0.005766 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.298265e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.7270460112 208 480 208 63 63 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.820485 0.000000 5.280879 11.557928 0.000000 11.557916 5.280891 6.325970 0.000000 7.686844 9.141624 2.491163 3.872408 0.000000 9.141612 7.686857 3.872408 2.491165 1.544339 0.000000 6.706730 10.210983 1.478571 5.059919 1.540766 2.568759 0.000000 10.210971 6.706740 5.059918 1.478570 2.568760 1.540766 3.944615 0.000000 4.430839 12.688499 1.476471 7.549494 3.842701 5.058854 2.491505 6.382654 0.000000 12.688487 4.430847 7.549493 1.476471 5.058854 3.842702 6.382654 2.491504 8.850522 0.000000 2.910591 14.028039 2.485830 8.810365 4.971131 6.346122 3.840736 7.538015 1.540461 10.029246 0.000000 14.028029 2.910601 8.810367 2.485832 6.346124 4.971135 7.538018 3.840737 10.029249 1.540461 11.295393 0.000000 2.462883 15.239110 3.856537 10.097911 6.334663 7.608959 5.044441 8.897491 2.554281 11.378631 1.538785 12.580019 0.000000 15.239100 2.462884 10.097912 3.856539 7.608961 6.334667 8.897494 5.044441 11.378634 2.554282 12.580017 1.538786 13.916304 0.000000 1.253983 16.584716 5.061020 11.382255 7.547040 8.910408 6.376764 10.113238 3.931147 12.604469 2.576692 13.867745 1.518332 15.155433 0.000000 16.584708 1.253983 11.382260 5.061025 8.910413 7.547047 10.113244 6.376766 12.604475 3.931150 13.867747 2.576697 15.155437 1.518332 16.441459 0.000000 7.633051 9.382994 2.708862 4.184587 1.107309 2.192287 2.163723 2.817451 4.095305 5.218618 5.038796 6.575954 6.451863 7.748853 7.578666 9.086479 0.000000 7.598197 9.408580 2.726644 4.167002 1.111303 2.178768 2.176623 2.798549 4.125323 5.190109 5.065594 6.551511 6.492869 7.711300 7.588653 9.075398 1.778386 0.000000 9.408562 7.598209 4.166997 2.726648 2.178769 1.111303 2.798538 2.176622 5.190093 4.125315 6.551501 5.065597 7.711280 6.492861 9.075378 7.588651 2.542964 3.095007 0.000000 9.382990 7.633066 4.184591 2.708860 2.192287 1.107309 2.817462 2.163724 5.218636 4.095315 6.575962 5.038801 7.748874 6.451879 9.086493 7.578685 3.111194 2.542955 1.778385 0.000000 7.029928 10.176034 2.102747 5.205247 2.175762 2.822366 1.109043 4.249375 2.721760 6.577612 4.137318 7.627760 5.168622 9.034607 6.572914 10.171756 2.498842 3.091900 2.595548 3.178490 0.000000 7.053138 10.147900 2.173902 5.152209 2.183284 2.772707 1.121277 4.217216 2.798268 6.526702 4.221366 7.565399 5.258319 8.969073 6.633430 10.120318 3.091132 2.554863 3.086147 2.558679 1.785941 0.000000 10.176024 7.029943 5.205248 2.102747 2.822364 2.175764 4.249382 1.109044 6.577623 2.721773 7.627761 4.137323 9.034618 5.168638 10.171761 6.572931 3.178469 2.595556 3.091900 2.498848 4.797332 4.424913 0.000000 10.147883 7.053144 5.152205 2.173903 2.772708 2.183282 4.217208 1.121276 6.526687 2.798254 7.565388 4.221362 8.969051 5.258302 10.120296 6.633418 2.558668 3.086168 2.554857 3.091131 4.424890 4.745975 1.785941 0.000000 5.157995 11.741436 1.030612 6.476769 2.674728 4.127959 2.086756 5.140740 2.084623 7.604081 2.658231 8.929084 4.113099 10.144757 5.129825 11.482491 2.959097 2.469927 4.657328 4.368666 2.976334 2.553241 5.064622 5.267341 0.000000 11.741412 5.158010 6.476757 1.030611 4.127952 2.674716 5.140722 2.086753 7.604060 2.084620 8.929068 2.658238 10.144733 4.113098 11.482467 5.129828 4.368667 4.657324 2.469917 2.959072 5.064604 5.267315 2.976332 2.553249 6.782575 0.000000 4.905852 12.659674 2.101278 7.646169 4.136098 5.191869 2.730068 6.572443 1.109528 8.989161 2.179591 10.095179 2.799053 11.483344 4.245211 12.649472 4.275186 4.671264 5.083218 5.425214 2.488566 3.133212 6.941510 6.656975 2.974194 7.551556 0.000000 4.802102 12.758263 2.173744 7.723516 4.225019 5.264085 2.790420 6.660516 1.122702 9.070525 2.183990 10.168192 2.769209 11.555623 4.173442 12.732336 4.724623 4.419787 5.442777 5.185234 3.105984 2.628811 6.799196 6.979997 2.560198 7.798443 1.786503 0.000000 12.758244 4.802100 7.723507 2.173743 5.264082 4.225011 6.660502 2.790423 9.070506 1.122702 10.168177 2.183990 11.555596 2.769200 12.732311 4.173429 5.185211 5.442805 4.419759 4.724625 6.799157 6.979998 3.106016 2.628800 7.798470 2.560187 9.167722 9.420068 0.000000 12.659667 4.905867 7.646173 2.101279 5.191869 4.136105 6.572456 2.730061 8.989178 1.109529 10.095184 2.179591 11.483361 2.799064 12.649481 4.245226 5.425183 5.083233 4.671264 4.275215 6.941511 6.657014 2.488573 3.133179 7.551581 2.974193 9.259627 9.167773 1.786504 0.000000 2.761377 14.179137 2.743620 8.926930 5.091338 6.517617 4.136280 7.607877 2.184548 10.079796 1.108077 11.391829 2.170207 12.622629 2.776022 13.952179 5.232423 4.940571 6.898464 6.683570 4.683235 4.415168 7.535457 7.679651 2.479026 9.168671 3.099677 2.555005 10.249365 10.023528 0.000000 2.942990 14.103119 2.704499 8.876336 5.038259 6.473265 4.103961 7.551966 2.170946 10.027335 1.104924 11.343138 2.181574 12.576445 2.867651 13.893591 4.860939 5.190317 6.629091 6.877922 4.302389 4.730101 7.687087 7.415048 2.928787 8.973212 2.520643 3.096792 10.043564 10.129721 1.768581 0.000000 14.103119 2.943015 8.876351 2.704507 6.473274 5.038276 7.551988 4.103962 10.027363 2.170943 11.343154 1.104923 12.576475 2.181578 13.893612 2.867671 6.877922 6.629092 5.190347 4.860957 7.687119 7.415078 4.302379 4.730099 8.973226 2.928813 10.129756 10.043605 3.096790 2.520633 11.409454 11.497379 0.000000 14.179114 2.761380 8.926918 2.743613 6.517610 5.091325 7.607858 4.136277 10.079774 2.184547 11.391812 1.108077 12.622602 2.170206 13.952153 2.776019 6.683567 6.898465 4.940557 5.232399 7.535435 7.679626 4.683237 4.415176 9.168674 2.479022 10.023498 10.249340 2.555010 3.099676 11.593830 11.409436 1.768583 0.000000 3.180714 15.296150 4.197906 10.247497 6.586640 7.773888 5.239459 9.107837 2.847243 11.562163 2.201423 12.711072 1.112003 14.079051 2.133765 15.271947 6.631309 6.918418 7.716840 7.968078 5.124675 5.520262 9.373878 9.133092 4.681941 10.183592 2.637650 3.163202 11.704151 11.770211 3.105390 2.538713 12.738720 12.656592 0.000000 3.142029 15.262442 4.161054 10.200218 6.553392 7.719804 5.174181 9.075115 2.774973 11.524554 2.199831 12.661108 1.113346 14.033614 2.128133 15.230955 6.847358 6.674243 7.848169 7.700868 5.344719 5.147429 9.181020 9.279866 4.375982 10.256802 3.094543 2.519831 11.805465 11.603639 2.583553 3.111869 12.560312 12.723330 1.761375 0.000000 15.262407 3.142030 10.200195 4.161042 7.719787 6.553374 9.075091 5.174168 11.524524 2.774965 12.661079 2.199829 14.033577 1.113345 15.230918 2.128128 7.700827 7.848181 6.674206 6.847355 9.180971 9.279860 5.344733 5.147398 10.256814 4.375962 11.603578 11.805459 2.519811 3.094546 12.723342 12.560254 3.111869 2.583553 14.172894 14.237246 0.000000 15.296166 3.180705 10.247524 4.197923 7.773910 6.586666 9.107869 5.239474 11.562201 2.847256 12.711099 2.201424 14.079089 1.112002 15.271979 2.133760 7.968069 7.716880 6.918433 6.631356 9.373895 9.133152 5.124707 5.520252 10.183641 4.681954 11.770230 11.704224 3.163203 2.637675 12.656647 12.738707 2.538708 3.105388 14.326549 14.172980 1.761377 0.000000 2.063878 17.469550 6.028063 12.314690 8.518647 9.828800 7.268911 11.087070 4.782201 13.574851 3.572697 14.798953 2.231236 16.119354 1.122652 17.374715 8.576651 8.606636 9.934558 9.962986 7.381457 7.458486 11.180408 11.118148 6.161156 12.370195 4.956552 4.899276 13.723914 13.648565 3.838442 3.888257 14.797194 14.847715 2.495536 2.526290 16.215641 16.259711 0.000000 17.469537 2.063879 12.314689 6.028064 9.828800 8.518649 11.087071 7.268908 13.574853 4.782199 14.798950 3.572698 16.119352 2.231233 17.374709 1.122653 9.962964 9.934573 8.606629 8.576666 11.180397 11.118168 7.381467 7.458469 12.370216 6.161158 13.648549 13.723940 4.899265 4.956556 14.847738 14.797163 3.888261 3.838447 16.259671 16.215677 2.526298 2.495510 18.329222 0.000000 C12H24N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,11,12,13,14,7,8,9,10,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.3,12.3,15.1,16.1/rA:40O1O1NNCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3s5;s4s6;s3;s4;s9;s10;s11;s12;s1s13;s2s14;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6341294 0.0701807 0.0691758 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= 10440 NPrTT= 51768 LenC2= 7600 LenP2D= 23892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.11D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 186 186 186 186 187 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -730.214803185328 -730.340024249251 -0.125221063923 -730.473429587417 -0.133405338166 -729.679576862581 0.793852724837 -730.527638392726 -0.848061530146 -730.600857614739 -0.073219222012 -730.602979325504 -0.002121710765 -730.603064936135 -0.000085610631 -730.603074748166 -0.000009812032 -730.603072972956 0.000001775210 -730.603072423095 0.000000549861 -730.603073127983 -0.000000704889 -730.603073153294 -0.000000025311 -730.603073160548 -0.000000007254 -730.603073160809 -0.000000000261 -730.603073160806 0.000000000003 -730.603073161 16 7.268921354659e+02 -3.643750109322e+03 1.215527854684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240814040. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 1.71D+02 4.58D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 4.89D+01 1.33D+00. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 1.27D-01 4.06D-02. 119 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 5.25D-05 6.15D-04. 51 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 2.06D-09 5.24D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.23D-13 2.57D-08. 1 vectors produced by pass 6 Test12= 9.14D-15 1.00D-09 XBig12= 1.03D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 534 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.856 -1.218 140.825 0.193 -1.260 109.288 235.955 -9.816 271.412 0.622 -4.665 188.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1786.100S 2017-11-12T06:25:28.000+01:00 -18.76997 -18.76997 -13.97665 -13.97665 -9.99260 -9.99260 -9.92054 -9.92054 -9.91670 -9.91670 -9.91611 -9.91611 -9.89783 -9.89783 -9.89190 -9.89182 -0.96090 -0.96090 -0.82088 -0.81925 -0.72932 -0.72465 -0.70487 -0.65932 -0.63582 -0.60488 -0.55577 -0.54889 -0.54438 -0.52157 -0.50216 -0.50166 -0.44555 -0.43951 -0.43253 -0.43149 -0.42318 -0.40950 -0.40635 -0.40628 -0.39597 -0.37654 -0.37293 -0.36555 -0.36403 -0.36340 -0.33687 -0.33579 -0.32344 -0.32267 -0.31958 -0.31299 -0.31059 -0.30591 -0.29847 -0.29580 -0.29179 -0.28183 -0.27924 -0.20830 -0.20814 -0.16613 -0.16612 -0.07690 -0.07690 0.06426 0.06663 0.07954 0.08138 0.08523 0.09335 0.09745 0.09824 0.10627 0.11329 0.12403 0.12705 0.13442 0.14277 0.14680 0.14750 0.15339 0.15402 0.15756 0.16608 0.16675 0.17300 0.17584 0.18072 0.18767 0.19299 0.19740 0.20103 0.20712 0.21504 0.21976 0.22701 0.22989 0.23356 0.23479 0.24413 0.25469 0.25826 0.26360 0.27522 0.27764 0.28363 0.28822 0.29354 0.29398 0.30053 0.30481 0.31129 0.32213 0.32476 0.33851 0.35499 0.35703 0.35976 0.37085 0.37564 0.37847 0.38152 0.39443 0.40310 0.40940 0.42478 0.42930 0.46268 0.47332 0.48110 0.48979 0.49238 0.50124 0.50681 0.51983 0.52133 0.53440 0.56873 0.58965 0.62176 0.64691 0.66548 0.70582 0.71367 0.71965 0.75297 0.76629 0.79939 0.80280 0.81681 0.82925 0.84789 0.85144 0.87066 0.88159 0.90310 0.92409 0.93606 0.96186 0.96846 0.97937 0.98052 0.98978 1.00061 1.00105 1.01364 1.02087 1.02289 1.04010 1.08030 1.08837 1.10455 1.11197 1.12270 1.12987 1.13209 1.15077 1.15943 1.16352 1.16877 1.19393 1.22760 1.22825 1.25405 1.33063 1.37200 1.42805 1.56636 1.60043 1.60945 1.61131 22.41433 22.42105 22.50431 22.53223 22.54618 22.58543 22.61087 22.61914 22.64485 22.65878 22.66360 22.67723 31.52217 31.52922 41.48935 41.48937 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 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.193826 -0.193825 -0.276515 -0.276514 -0.381064 -0.381066 -0.369058 -0.369057 -0.348743 -0.348743 -0.385489 -0.385488 -0.432009 -0.432009 -0.065202 -0.065202 0.214411 0.177493 0.177492 0.214412 0.205191 0.178445 0.205191 0.178444 0.238923 0.238923 0.201843 0.167965 0.167965 0.201843 0.205428 0.235648 0.235648 0.205428 0.230170 0.226615 0.226614 0.230171 0.169774 0.169773 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 N C C C C C C C C C C C C -0.193826 -0.193825 -0.037592 -0.037592 0.010840 0.010838 0.014578 0.014578 0.021065 0.021065 0.055587 0.055587 0.024776 0.024777 0.104572 0.104571 0.00000 2.10704706e-05 1.52939595e-05 -6.50481761e-05 2.08856242e+02 -1.21791641e+00 1.40824994e+02 1.93218443e-01 -1.25971483e+00 1.09288273e+02 -12.0014 -0.0011 0.0010 0.0017 1.4198 8.4652 10.9863 20.7105 28.0530 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 8.4652 20.7105 28.0530 34.0887 49.4678 56.4712 59.2510 82.9349 97.8654 109.0523 125.2969 131.7777 134.5640 144.7720 160.9625 170.4035 171.1596 186.0862 212.5236 296.1118 304.5044 396.7409 424.3245 476.1972 519.7308 658.4775 659.3598 664.0739 664.2688 689.8307 694.2577 747.3432 779.3395 780.3908 804.9522 892.2214 892.7123 908.1404 910.8102 928.4515 1000.5566 1007.5745 1039.7289 1046.2019 1069.0555 1072.9442 1080.6560 1088.4506 1090.3515 1097.1610 1111.7749 1135.0321 1141.5439 1150.6511 1151.2951 1193.3344 1204.8564 1234.5637 1239.4622 1255.7026 1256.3359 1269.0126 1271.0142 1274.5997 1274.9240 1279.6399 1287.4058 1312.3540 1329.6683 1342.8642 1358.3972 1364.1317 1379.2866 1379.3072 1394.2124 1395.6430 1427.6864 1427.7126 1450.7819 1452.5737 1467.9400 1470.0462 1471.5423 1474.7706 1487.0506 1489.7867 1498.1678 1499.8469 1646.5828 1646.6391 2825.8224 2826.0471 2842.7950 2843.5230 2850.6591 2850.7629 2947.0543 2947.0968 2955.1530 2963.5052 2980.1266 2980.1320 2986.6271 2986.6391 2989.0322 2990.6049 2998.8342 2998.8850 3019.8967 3047.8951 3065.3519 3065.3863 3420.9702 3420.9879 6.1839 6.0015 3.1054 2.9499 2.9235 6.1058 2.0424 2.8175 1.8909 5.1472 2.2967 2.0104 6.4442 2.3886 2.3593 1.7616 1.7725 4.2022 5.4345 4.1974 3.9750 3.8842 3.8915 3.4605 3.4147 1.5134 1.7239 1.2246 1.1789 2.7727 2.4146 1.0725 1.1505 1.1558 1.1633 2.7073 2.8746 1.3017 1.2887 1.2591 3.5109 3.6411 2.7235 3.1264 2.3944 2.3986 2.0059 1.8386 3.0448 1.5466 2.8162 1.5741 1.2627 4.2763 3.9647 1.7155 1.4318 1.2752 1.3184 1.2873 1.2477 1.2753 1.4214 1.0792 1.0824 1.0529 1.1295 1.3117 1.4360 1.5530 1.5326 1.5942 1.2266 1.2340 1.5449 1.4859 1.1050 1.1049 1.2127 1.2122 1.0690 1.0804 1.0799 1.0854 1.0950 1.0952 1.0836 1.0877 7.5041 7.5051 1.0717 1.0717 1.0717 1.0709 1.0838 1.0838 1.0623 1.0624 1.0651 1.0655 1.0837 1.0837 1.0946 1.0946 1.0850 1.0819 1.0653 1.0653 1.0966 1.1015 1.1005 1.1005 1.0739 1.0740 0.0003 0.0015 0.0014 0.0020 0.0042 0.0115 0.0042 0.0114 0.0107 0.0361 0.0212 0.0206 0.0688 0.0295 0.0360 0.0301 0.0306 0.0857 0.1446 0.2168 0.2172 0.3602 0.4128 0.4623 0.5434 0.3866 0.4416 0.3182 0.3065 0.7774 0.6857 0.3529 0.4117 0.4147 0.4441 1.2698 1.3497 0.6325 0.6299 0.6395 2.0708 2.1779 1.7346 2.0161 1.6123 1.6269 1.3802 1.2834 2.1327 1.0969 2.0509 1.1948 0.9695 3.3358 3.0962 1.4394 1.2246 1.1451 1.1934 1.1959 1.1603 1.2100 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