Gaussian 09 GINC-KIMIK2023 CBGUSER 000266171 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.14579999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17956.inp" -scrdir="/scratch/" chk=000266171.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 000266171 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 3 4 5 15 8 9 11 6 16 17 7 18 19 10 20 21 10 22 23 12 24 25 13 26 27 28 29 14 30 31 32 33 34 35 36 37 1.1567 1.5678 1.5442 1.5434 1.1195 1.5512 1.5524 1.5613 1.5351 1.1057 1.1076 1.535 1.1066 1.108 1.5348 1.1059 1.1068 1.5346 1.1071 1.1061 1.526 1.1115 1.1077 1.5244 1.1098 1.1098 1.1057 1.1067 1.4497 1.1151 1.1191 1.0967 1.0969 1.096 1.096 1.0961 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 16 2 2 2 7 7 18 4 4 4 10 10 20 5 5 5 10 10 22 3 3 3 12 12 24 3 3 3 13 13 26 6 6 6 7 7 28 3 3 3 14 14 30 8 8 8 32 32 33 9 9 9 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 15 5 15 15 8 9 11 9 11 11 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 112.7277 112.6455 106.7768 109.1757 107.5787 107.6625 110.5512 108.2126 108.4331 110.1058 109.1022 110.4166 110.929 110.4382 110.1787 109.2718 109.7733 106.1328 111.2338 110.3177 109.9 109.3798 109.843 106.0326 111.0871 109.848 109.946 109.9776 109.8308 106.0267 111.6261 109.7303 109.7339 109.6983 109.9024 105.9931 114.655 108.8632 109.543 108.4501 109.4821 105.4358 115.178 109.508 108.3099 109.0702 108.9614 105.3565 111.0383 110.0351 109.7844 110.0021 109.7885 106.0717 114.9212 109.0856 109.0529 109.1862 108.7224 105.4492 110.705 111.6165 112.189 107.2064 107.2865 107.5925 112.1861 110.9846 111.8957 107.0792 107.1964 107.2177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 1 1 14 14 11 11 13 13 -1 -2 181.0994 estimate D2E/DX2|estimate D2E/DX2 179.3911 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 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 2 8 8 8 9 9 9 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 9 11 8 9 11 8 9 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 30 31 14 30 31 14 30 31 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -179.314 60.0334 -59.7528 -55.2153 -175.8679 64.3459 62.7634 -57.8892 -177.6754 -175.8432 62.8498 -54.0785 58.1675 -63.1395 179.9321 -58.393 -179.7 63.3716 176.6838 55.1177 -61.4493 -57.2796 -178.8457 64.5873 59.2276 -62.3386 -178.9055 -55.724 -177.3794 67.8027 63.7931 -57.8622 -172.6801 -174.881 63.4637 -51.3542 -177.5007 -54.1639 60.2402 61.5698 -175.0935 -60.6894 -58.9682 64.3686 178.7727 -162.9561 74.0723 -40.6177 -42.4906 -165.4621 79.8478 78.6461 -44.3255 -159.0155 -57.6665 -179.5702 64.1185 64.3239 -57.5798 -173.8912 -179.668 58.4283 -57.8831 56.0362 -65.7933 178.1269 178.1476 56.3181 -59.7617 -65.8638 172.3067 56.2269 55.069 177.0983 -66.5211 176.8972 -61.0736 55.3071 -66.7831 55.2462 171.6268 -54.3209 -176.3694 67.2668 67.527 -54.5214 -170.8853 -176.3145 61.637 -54.7268 -177.5361 -58.1995 62.6466 -55.6554 63.6811 -175.4728 58.9046 178.2412 -60.9127 71.6994 -168.5566 -48.8321 -51.8692 67.8747 -172.4007 -166.3918 -46.6479 73.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8515 NPrTT= 41979 LenC2= 8126 LenP2D= 27397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.25D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00221 0.00329 0.00465 0.00470 0.00523 0.00569 0.00616 0.00961 0.01802 0.01902 0.03195 0.03364 0.03599 0.03686 0.03867 0.04134 0.04482 0.04577 0.04717 0.04752 0.04777 0.04811 0.04912 0.05084 0.05336 0.05371 0.05461 0.05592 0.05616 0.05648 0.05728 0.06062 0.06139 0.06460 0.06800 0.07974 0.07991 0.08091 0.08112 0.08177 0.08201 0.08505 0.08724 0.08919 0.09004 0.09526 0.12028 0.12125 0.12656 0.12823 0.14581 0.15332 0.15884 0.15922 0.15937 0.15999 0.16025 0.16052 0.16085 0.16410 0.16758 0.16929 0.20082 0.21371 0.22348 0.22777 0.25585 0.26739 0.27039 0.27389 0.27664 0.28515 0.28738 0.29007 0.29248 0.29876 0.30284 0.30661 0.31643 0.31834 0.32119 0.32374 0.32613 0.32668 0.32795 0.32871 0.32891 0.32924 0.32944 0.32973 0.33021 0.33053 0.33070 0.33283 0.33624 0.33754 0.34032 0.34087 0.34211 0.34285 0.34551 0.36207 0.37932 1.13692 RFO step: Lambda=-1.73959529D-07. 1 2 3 0.00173544 0.00000234 0.00000000 0.00000157 0.00000002 0.00000002 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 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 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 2.25659 2.99979 2.94210 2.93940 2.10301 2.95311 2.96780 2.97762 2.92600 2.09763 2.08917 2.92825 2.08872 2.09887 2.92016 2.09276 2.09736 2.92025 2.09784 2.09274 2.91835 2.09050 2.09374 2.92158 2.09293 2.09603 2.09242 2.09768 2.78259 2.09079 2.09276 2.08887 2.08851 2.08822 2.08467 2.09009 2.08727 1.99242 2.00592 1.83586 1.90168 1.85653 1.85931 1.93657 1.88741 1.88406 1.93470 1.89442 1.92621 1.94996 1.91674 1.93279 1.88891 1.90606 1.86701 1.94878 1.93101 1.92251 1.90254 1.89293 1.86368 1.94434 1.91718 1.90542 1.92531 1.90607 1.86363 1.95045 1.90226 1.91582 1.90432 1.92589 1.86284 2.01917 1.89033 1.90560 1.89820 1.90476 1.83706 2.05293 1.89463 1.88008 1.88725 1.89339 1.84493 1.93232 1.92642 1.90740 1.92533 1.90732 1.86363 2.03022 1.91369 1.90161 1.88140 1.86426 1.86558 1.92260 1.95056 1.95864 1.87464 1.87404 1.87964 1.96350 1.91309 1.95605 1.87611 1.87828 1.87285 3.17523 3.13712 -3.07447 1.08336 -1.00072 -0.85875 -2.98410 1.21500 1.18026 -0.94508 -3.02917 -3.02413 1.16292 -0.89521 0.99043 -1.10570 3.11936 -1.00772 -3.10385 1.12120 3.03922 0.91686 -1.13965 -0.98276 -3.10511 1.12156 1.01359 -1.10876 3.11791 -1.00611 -3.14147 1.15004 1.09135 -1.04402 -3.03569 -3.07361 1.07422 -0.91746 2.94136 -1.19327 0.79673 0.81486 2.96342 -1.32977 -1.28455 0.86400 2.85400 -2.93529 1.20821 -0.82799 -0.83487 -2.97455 1.27243 1.28856 -0.85112 -2.88732 -0.99351 -3.13220 1.11296 1.11887 -1.01982 -3.05784 -3.13773 1.00676 -1.03126 0.98300 -1.12308 3.12563 3.12174 1.01565 -1.01882 -1.13852 3.03859 1.00411 0.95602 3.09294 -1.14572 3.09002 -1.05624 0.98829 -1.15008 0.98685 3.03138 -0.95260 -3.09016 1.14918 1.15228 -0.98528 -3.02912 -3.08948 1.05614 -0.98770 -3.09671 -1.01420 1.09947 -0.96553 1.11697 -3.05254 1.02988 3.11239 -1.05712 1.01337 3.09969 -1.10602 -1.13893 0.94740 3.02487 -3.13196 -1.04564 1.03183 0.00008 -0.00008 0.00002 -0.00003 0.00000 -0.00009 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00003 0.00004 0.00002 0.00003 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 -0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 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-0.00002 -0.00013 -0.00005 -0.00001 -0.00009 -0.00001 0.00003 0.00004 -0.00005 -0.00004 -0.00005 -0.00014 -0.00013 0.00006 -0.00003 -0.00002 0.00208 0.00222 0.00211 0.00231 0.00246 0.00234 0.00252 0.00267 0.00255 0.00059 0.00059 0.00054 0.00077 0.00077 0.00073 0.00085 0.00085 0.00080 2.25661 2.99954 2.94208 2.93931 2.10301 2.95285 2.96803 2.97743 2.92607 2.09763 2.08917 2.92831 2.08877 2.09891 2.92023 2.09275 2.09737 2.92036 2.09785 2.09272 2.91834 2.09048 2.09381 2.92160 2.09296 2.09605 2.09242 2.09768 2.78268 2.09072 2.09279 2.08889 2.08852 2.08825 2.08470 2.09010 2.08725 1.99265 2.00577 1.83571 1.90171 1.85655 1.85932 1.93607 1.88751 1.88412 1.93523 1.89415 1.92628 1.94987 1.91678 1.93283 1.88881 1.90611 1.86707 1.94866 1.93098 1.92245 1.90265 1.89298 1.86373 1.94438 1.91713 1.90537 1.92537 1.90604 1.86365 1.95040 1.90223 1.91579 1.90429 1.92596 1.86290 2.01887 1.89044 1.90551 1.89858 1.90464 1.83711 2.05306 1.89449 1.88023 1.88715 1.89335 1.84492 1.93234 1.92646 1.90738 1.92537 1.90723 1.86365 2.02999 1.91366 1.90168 1.88138 1.86434 1.86574 1.92264 1.95061 1.95849 1.87471 1.87408 1.87961 1.96348 1.91297 1.95599 1.87619 1.87836 1.87291 3.17501 3.13697 -3.07537 1.08206 -1.00219 -0.85953 -2.98529 1.21364 1.17932 -0.94644 -3.03070 -3.02392 1.16329 -0.89497 0.99064 -1.10534 3.11959 -1.00755 -3.10353 1.12140 3.03865 0.91625 -1.14028 -0.98310 -3.10550 1.12115 1.01329 -1.10911 3.11755 -1.00551 -3.14125 1.15019 1.09209 -1.04365 -3.03540 -3.07262 1.07482 -0.91693 2.93861 -1.19618 0.79381 0.81233 2.96072 -1.33247 -1.28714 0.86125 2.85125 -2.93724 1.20649 -0.82992 -0.83754 -2.97699 1.26978 1.28642 -0.85303 -2.88944 -0.99344 -3.13219 1.11300 1.11888 -1.01988 -3.05788 -3.13768 1.00675 -1.03125 0.98318 -1.12282 3.12585 3.12188 1.01588 -1.01864 -1.13822 3.03897 1.00445 0.95588 3.09289 -1.14574 3.08989 -1.05629 0.98827 -1.15017 0.98684 3.03140 -0.95256 -3.09021 1.14914 1.15223 -0.98542 -3.02925 -3.08942 1.05612 -0.98772 -3.09463 -1.01198 1.10158 -0.96322 1.11943 -3.05020 1.03240 3.11506 -1.05457 1.01395 3.10028 -1.10548 -1.13816 0.94817 3.02560 -3.13112 -1.04479 1.03264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000019 0.008042 0.001735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.921325e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 3 4 5 15 8 9 11 6 16 17 7 18 19 10 20 21 10 22 23 12 24 25 13 26 27 28 29 14 30 31 32 33 34 35 36 37 1.1941 1.5874 1.5569 1.5555 1.1129 1.5627 1.5705 1.5757 1.5484 1.11 1.1055 1.5496 1.1053 1.1107 1.5453 1.1074 1.1099 1.5453 1.1101 1.1074 1.5443 1.1062 1.108 1.546 1.1075 1.1092 1.1073 1.11 1.4725 1.1064 1.1074 1.1054 1.1052 1.105 1.1032 1.106 1.1045 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 3 3 3 4 4 5 2 2 2 8 8 9 2 2 2 6 6 16 2 2 2 7 7 18 4 4 4 10 10 20 5 5 5 10 10 22 3 3 3 12 12 24 3 3 3 13 13 26 6 6 6 7 7 28 3 3 3 14 14 30 8 8 8 32 32 33 9 9 9 35 35 36 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 5 15 5 15 15 8 9 11 9 11 11 6 16 17 16 17 17 7 18 19 18 19 19 10 20 21 20 21 21 10 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 7 28 29 28 29 29 14 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 114.1572 114.9309 105.1872 108.9582 106.3712 106.5304 110.9576 108.1407 107.9486 110.8499 108.542 110.364 111.7247 109.8209 110.7404 108.2264 109.2092 106.9718 111.6571 110.6385 110.1516 109.0074 108.4569 106.7807 111.4025 109.8463 109.1723 110.3121 109.2096 106.7783 111.7523 108.9915 109.7685 109.1095 110.3451 106.7328 115.69 108.3079 109.183 108.7587 109.1349 105.2556 117.6242 108.5545 107.7205 108.1313 108.4833 105.7065 110.7139 110.376 109.2861 110.3133 109.2814 106.7781 116.323 109.6464 108.954 107.7965 106.814 106.8901 110.1567 111.7589 112.2221 107.4089 107.3745 107.6956 112.5004 109.6122 112.0736 107.4931 107.6174 107.3062 -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 = 0.0001|-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 A73 1 14 11 13 -1 181.927 -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 4 4 4 5 5 5 15 15 15 3 3 3 5 5 5 15 15 15 3 3 3 4 4 4 15 15 15 2 2 2 9 9 9 11 11 11 2 2 2 8 8 8 11 11 11 2 2 2 8 8 8 9 9 9 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 9 11 8 9 11 8 9 11 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 14 30 31 14 30 31 14 30 31 10 20 21 10 20 21 10 20 21 10 22 23 10 22 23 10 22 23 7 28 29 7 28 29 7 28 29 6 28 29 6 28 29 6 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -176.1544 62.0722 -57.3372 -49.203 -170.9763 69.6142 67.6241 -54.1493 -173.5587 -173.2699 66.6307 -51.2915 56.7477 -63.3517 178.7262 -57.7382 -177.8376 64.2402 174.1343 52.5322 -65.2973 -56.3079 -177.91 64.2605 58.0745 -63.5276 178.6429 -57.6457 -179.993 65.8926 62.5296 -59.8177 -173.9322 -176.1046 61.5481 -52.5664 168.5277 -68.3692 45.6491 46.6881 169.7912 -76.1905 -73.5993 49.5038 163.5221 -168.1798 69.2256 -47.4402 -47.8347 -170.4293 72.9049 73.8291 -48.7655 -165.4313 -56.924 -179.4617 63.7681 64.1063 -58.4314 -175.2016 -179.7789 57.6834 -59.0868 56.3218 -64.3478 179.0854 178.8623 58.1927 -58.3742 -65.2321 174.0983 57.5314 54.7756 177.2124 -65.6447 177.0451 -60.5181 56.6247 -65.8945 56.5423 173.6851 -54.5798 -177.0532 65.8433 66.021 -56.4524 -173.5559 -177.0141 60.5125 -56.591 -177.4286 -58.1097 62.995 -55.3211 63.9979 -174.8975 59.0079 178.3269 -60.5685 58.0617 177.5992 -63.3703 -65.2557 54.2818 173.3123 -179.4483 -59.9108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.14579999999995 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.953015 0.000000 3.567724 1.567778 0.000000 5.605856 1.544155 2.590941 0.000000 5.317171 1.543403 2.589080 2.516376 0.000000 7.059252 2.536582 3.944969 1.535055 2.955187 0.000000 6.827338 2.540568 3.947212 2.951693 1.535023 2.530123 0.000000 3.571807 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7.546609 3.019736 4.540941 2.555702 2.562038 1.545282 1.545331 5.409062 5.401373 0.000000 2.666237 2.558185 1.575689 3.051450 3.195170 4.516068 4.612769 2.547734 2.582923 4.922963 0.000000 5.156778 3.125066 2.630476 4.607821 3.546766 5.474672 4.618103 1.544324 3.161796 5.722202 3.973359 0.000000 3.742827 3.992414 2.666136 4.611607 5.274300 5.995985 6.524025 3.057837 1.546031 6.916972 3.310100 3.609641 0.000000 1.194135 3.912890 2.590110 4.494969 4.462826 5.982185 5.956603 2.956443 3.244792 6.369997 1.472481 4.458354 3.277478 0.000000 5.821272 1.112867 2.164250 2.153853 2.154756 2.746098 2.749596 2.834298 2.666541 3.312983 3.491568 2.780768 4.071791 4.725742 0.000000 5.318807 2.197277 2.942770 1.110017 2.797033 2.169040 3.359686 4.333749 3.592765 2.811688 2.745509 5.226173 4.969101 4.154633 3.083462 0.000000 5.744744 2.205721 2.836138 1.105541 3.506425 2.178555 3.981760 4.312511 2.698613 3.506347 3.316808 4.857724 4.147694 4.619230 2.523183 1.780668 0.000000 5.557321 2.202985 2.857365 3.505529 1.105306 3.981575 2.176808 2.641312 4.245505 3.508989 3.552351 2.942250 5.342687 4.576425 2.517842 3.816580 4.370034 0.000000 5.183936 2.200772 2.949999 2.809697 1.110673 3.382814 2.173589 3.432473 4.393152 2.832512 2.906420 4.284178 5.603245 4.113017 3.087623 2.615743 3.824909 1.778807 0.000000 7.739803 3.527466 4.817202 2.188191 3.980926 1.107439 3.506904 6.106906 5.101382 2.191443 5.126941 6.498240 6.607253 6.564447 3.759186 2.491305 2.499520 5.028990 4.207801 0.000000 7.712327 2.836602 4.270371 2.181293 3.389695 1.109878 2.826197 5.299096 4.500720 2.179066 5.102941 5.302300 6.023258 6.533824 2.552726 3.085643 2.499468 4.218372 4.067081 1.779851 0.000000 7.624656 2.837699 4.280266 3.388130 2.180173 2.825911 1.110132 4.587415 5.179228 2.177999 5.194831 4.371145 6.574304 6.511843 2.558986 4.050612 4.226582 2.488824 3.087175 3.838199 2.656443 0.000000 7.591221 3.525583 4.827293 3.973825 2.188230 3.507141 1.107432 5.070644 6.061623 2.191903 5.271781 5.236016 7.414216 6.523875 3.763306 4.180761 5.026966 2.500635 2.489225 4.354779 3.839170 1.779524 0.000000 3.058577 3.543279 2.179897 4.807685 4.079543 6.095523 5.539106 1.106246 2.793570 6.425314 2.766599 2.169678 2.682442 2.599262 3.812795 5.032146 4.965916 3.680379 4.311532 6.971817 6.255805 5.692484 6.124661 0.000000 3.829073 2.871968 2.192606 4.291432 2.737049 5.339135 4.188626 1.107962 3.533047 5.275501 2.705693 2.175835 4.073489 3.096736 3.298831 4.453550 4.830724 2.127212 2.921238 6.304985 5.601582 4.466486 4.579686 1.759652 0.000000 4.405657 2.837782 2.190896 2.784251 4.326163 4.161704 5.323202 3.521269 1.107528 5.297348 2.716081 4.208390 2.163917 3.488056 3.098478 3.153478 2.093867 4.829261 4.609327 4.592232 4.319348 5.494558 6.320714 3.742834 4.347351 0.000000 5.167496 2.633412 2.181084 3.228304 4.080809 4.296856 4.975239 2.930053 1.109174 5.307423 3.510794 2.952602 2.169739 4.285195 2.269423 4.000743 2.783481 4.299122 4.735137 5.001370 4.071231 4.813453 5.981800 3.329921 3.924071 1.766915 0.000000 8.652469 4.017969 5.577952 3.517664 3.522017 2.192127 2.191370 6.386749 6.356380 1.107263 6.027108 6.539830 7.887435 7.475722 4.120176 3.824850 4.347470 4.346302 3.842848 2.540723 2.499575 2.496645 2.540280 7.432220 6.248117 6.237245 6.144559 0.000000 7.349111 3.445139 4.787212 2.839971 2.848834 2.180182 2.180165 5.712798 5.765549 1.110045 4.807566 6.276725 7.232462 6.204372 4.021664 2.642498 3.831788 3.841750 2.668421 2.500472 3.092625 3.091835 2.500737 6.656144 5.455700 5.570973 5.870613 1.779842 0.000000 3.182226 2.861534 2.208888 2.757897 3.695811 4.248344 4.909028 3.507379 2.729836 4.870673 1.106399 4.813089 3.550276 2.094798 3.802712 2.256380 2.820030 4.297325 3.366101 4.641778 4.923785 5.530528 5.648239 3.725341 3.765884 2.396288 3.671527 5.950670 4.676797 0.000000 3.157469 2.667694 2.200637 3.186202 2.729856 4.445231 4.125331 2.880299 3.522747 4.506388 1.107443 4.287736 4.352176 2.082795 3.717160 2.698806 3.767020 3.099221 2.119588 5.085506 5.157480 4.873951 4.600190 3.278029 2.602798 3.670680 4.312859 5.604491 4.235268 1.778349 0.000000 5.494678 4.139259 3.571207 5.658187 4.314304 6.493326 5.362701 2.187072 4.133096 6.601094 4.734598 1.105384 4.304677 4.982521 3.833925 6.216058 5.950029 3.503081 4.976424 7.539251 6.320400 5.096140 5.820373 2.477894 2.508122 5.210694 3.974029 7.386043 7.127560 5.672087 4.963918 0.000000 5.457841 3.485893 2.904145 4.786548 4.268302 5.674682 5.248363 2.207214 2.841816 6.179557 4.355304 1.105192 3.106486 4.798261 2.948894 5.514778 4.791503 3.852057 5.053142 6.629850 5.366757 4.895270 5.997854 2.557954 3.109124 3.904037 2.396000 6.966688 6.809844 5.041287 4.890421 1.781667 0.000000 5.935295 2.840181 2.947766 4.313465 3.024130 4.895729 3.808951 2.212887 3.618361 5.000418 4.342517 1.105041 4.401139 5.101984 2.293634 5.032319 4.704414 2.402843 3.943831 5.969796 4.632888 3.405641 4.408315 3.106666 2.549005 4.538029 3.223758 5.711557 5.666595 5.106111 4.482345 1.781153 1.784658 0.000000 2.847061 4.434132 2.957198 4.969016 5.594251 6.458517 6.954463 3.355785 2.216427 7.308279 3.051631 4.251428 1.103161 2.603144 4.752714 5.088754 4.565392 5.684004 5.713542 7.009225 6.653857 7.159732 7.779029 2.760354 4.199878 2.568630 3.109853 8.338673 7.465671 3.259338 4.112012 4.849834 3.953079 5.095594 0.000000 4.621876 4.733034 3.594032 5.134646 6.132182 6.437533 7.264223 4.096018 2.182068 7.525181 4.239136 4.438129 1.106030 4.231529 4.682462 5.557046 4.463374 6.272243 6.512995 6.940609 6.366147 7.238668 8.219711 3.755342 5.142208 2.455455 2.498221 8.439440 7.892340 4.271216 5.312709 5.135164 3.731558 5.166680 1.781513 0.000000 4.001420 4.327392 2.989896 5.235379 5.445163 6.544290 6.717451 2.799255 2.212166 7.329453 3.829139 3.057012 1.104538 3.672532 4.264639 5.668575 4.907598 5.289725 5.863174 7.275504 6.482558 6.667833 7.540407 2.262965 3.836222 3.100349 2.529400 8.278262 7.713531 4.318213 4.753312 3.541570 2.490188 4.000587 1.781724 1.780488 0.000000 1.0227699 0.4055336 0.3891046 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= 184 184 185 185 185 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 8515 NPrTT= 41979 LenC2= 8090 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.40D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 184 184 184 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -562.747630576713 -562.833929873688 -0.086299296974 -563.061841489079 -0.227911615391 -563.029854706719 0.031986782360 -563.112352078835 -0.082497372116 -563.113898968494 -0.001546889659 -563.113927555535 -0.000028587041 -563.113930774087 -0.000003218552 -563.113816212955 0.000114561132 -563.113816653579 -0.000000440624 -563.113816541726 0.000000111853 -563.113816685803 -0.000000144077 -563.113816702359 -0.000000016555 -563.113816702566 -0.000000000208 -563.113816702604 -0.000000000038 -563.113816702557 0.000000000047 -563.113816703 16 5.604241181500e+02 -3.233270530666e+03 1.145838328046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59725381e+00 2.21753054e-01 6.63711901e-01 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.078076104 0.000254766 -0.030158634 -0.002194482 -0.000106295 -0.001305364 0.001973243 0.002436343 0.002942786 -0.000618791 0.001039300 0.007249302 -0.000719336 0.007022357 -0.001380096 0.003196271 -0.005931295 0.003963131 0.004312964 0.001177719 -0.006982848 -0.007082608 -0.000929976 -0.005133471 0.003413041 0.000714776 0.005658889 0.007160470 -0.000298429 0.000310281 0.015212218 -0.009492864 0.002092476 0.000377789 0.004516514 0.000359685 -0.006334245 0.000196416 0.001961374 0.066620570 -0.003855278 0.023045046 -0.000855309 -0.004978894 -0.002094351 0.000722852 -0.001368065 -0.002392303 0.003396984 -0.000455634 -0.000784026 0.000899603 -0.000112431 0.000161827 0.003129634 -0.000922311 -0.000560974 0.000676942 -0.001220670 0.000602872 -0.000524715 0.002260274 0.000118000 -0.000462949 0.000954240 0.001860847 0.000707999 0.000191650 -0.001216547 0.003893450 -0.000160073 -0.001777957 -0.000938641 -0.000191267 0.000062258 -0.003295213 0.001751549 -0.001296299 0.000907774 -0.001119629 -0.000902288 0.001474108 0.000190965 0.000076318 -0.001708494 -0.001436734 -0.000831018 -0.002796100 0.003203792 -0.003141408 -0.007809881 0.001278179 0.004225621 -0.002335915 0.004112865 -0.002941752 -0.001466477 0.001400649 0.004695379 0.005590409 0.001461190 -0.000540896 -0.002324856 -0.004468681 -0.001585100 -0.001310717 0.000609226 0.006123940 -0.002811488 0.002275755 -0.000484701 0.078076104 0.010911690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -563.122570694347 -563.122608038102 -0.000037343755 -563.122608048511 -0.000000010409 -563.122608131539 -0.000000083028 -563.122608174717 -0.000000043178 -563.122608181534 -0.000000006817 -563.122608181585 -0.000000000051 -563.122608181600 -0.000000000015 -563.122608182 8 5.598885148690e+02 -3.206225889243e+03 1.132649775788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626288. IVT= 124644 IEndB= 124644 NGot= 939524096 MDV= 788167317 LenX= 788167317 LenY= 788132280 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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0.27369 0.11376 -0.02955 0.00404 -0.05886 0.06398 0.01254 -0.08696 0.07761 -0.00137 0.02379 -0.00286 -0.07094 0.03619 -0.02886 -0.00284 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.16042 0.82963 0.94986 0.75277 1.04171 0.82345 0.85064 0.16804 0.23230 0.22065 1.17436 0.81403 0.71732 0.62500 0.84641 0.88279 0.87170 -0.01699 0.05433 0.05250 1.17445 0.81388 0.72046 0.57121 0.85579 0.82966 0.85143 -0.04193 -0.09186 -0.12030 1.17428 0.81416 0.71880 0.65796 0.87059 0.87783 0.91216 0.09457 0.15025 0.20840 1.17428 0.81416 0.71937 0.65078 0.86669 0.91603 0.87597 0.08561 0.23272 0.14670 1.17430 0.81422 0.72145 0.63670 0.85719 0.91637 0.87905 0.08487 0.20063 0.13192 1.17430 0.81422 0.72162 0.63632 0.85913 0.88273 0.91001 0.09182 0.14433 0.18002 1.17428 0.81418 0.71840 0.68709 0.91958 0.84782 0.89475 0.19440 0.05311 0.17381 1.17430 0.81417 0.72113 0.65598 0.87138 0.91872 0.86210 0.09015 0.20101 0.14135 1.17430 0.81428 0.72364 0.62084 0.90207 0.88123 0.86999 0.15469 0.13621 0.10332 1.17424 0.81409 0.72455 0.68281 0.83459 0.92348 0.93409 0.09233 0.16323 0.18993 1.17423 0.81435 0.72165 0.70533 0.91634 0.87792 0.91393 0.23162 0.15794 0.22680 1.17422 0.81432 0.71984 0.71843 0.86695 0.92324 0.92061 0.13918 0.23961 0.21681 1.17467 0.81365 0.78648 0.35098 0.93257 0.77557 0.78697 0.13400 0.21353 0.21818 0.51522 0.29514 0.51602 0.28404 0.51770 0.26753 0.51759 0.26426 0.51491 0.29526 0.51496 0.28494 0.51337 0.29276 0.51329 0.29326 0.51492 0.28438 0.51481 0.24452 0.51583 0.27456 0.51645 0.28532 0.51478 0.28207 0.51509 0.28349 0.51331 0.29727 0.50665 0.23632 0.50575 0.24126 0.51036 0.26911 0.51224 0.26101 0.51315 0.26442 0.51103 0.23982 0.51060 0.27587 0.51265 0.26495 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.029450 -0.021436 0.437214 -0.479009 -0.482313 -0.416700 -0.414503 -0.477419 -0.450287 -0.380575 -0.533343 -0.740112 -0.733227 -0.186603 0.189642 0.199944 0.214763 0.218148 0.189837 0.200096 0.193868 0.193455 0.200696 0.240669 0.209608 0.198223 0.203151 0.201423 0.189425 0.257027 0.252990 0.220530 0.226751 0.222436 0.249148 0.213525 0.222408 0.00000 1.64691705e+00 3.20833646e-01 5.90543961e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1860 0.8155 1.5010 4.5212 -107.0750 -87.9508 -90.0107 -6.1395 -8.0616 -2.0099 -12.0629 7.0614 5.0015 -6.1395 -8.0616 -2.0099 78.4112 -12.3140 3.1018 3.0219 24.4170 33.7303 9.0749 -0.7061 1.5233 11.4616 -3289.3726 -898.1466 -748.5347 -68.9148 -127.5258 24.9237 -16.8925 -21.6277 -11.3734 -671.1137 -667.3101 -276.4363 -47.3507 -6.9919 -2.3403 0 -563.1226082 7.03E-9 2.118E-5 -8.9684341,5.2499533,3.7184808,-4.5645376,-5.9935754,-1.4943103 C01 [X(C13H23N1)] 1.646917 0.3208336 0.590544 @ -0.000070265 -0.000014973 -0.000020313 -0.000013940 0.000033233 -0.000015221 -0.000036826 0.000046990 0.000020294 -0.000020713 -0.000011546 0.000027601 -0.000038910 -0.000010308 -0.000003848 0.000011292 -0.000005539 0.000021034 0.000026250 0.000010571 0.000000792 0.000035339 -0.000074747 -0.000029583 -0.000002331 -0.000004927 0.000017606 0.000040338 0.000005507 0.000008979 0.000105877 -0.000002729 0.000010973 0.000006688 -0.000001213 0.000000388 -0.000020559 0.000004017 0.000000915 0.000032283 0.000017350 -0.000008967 -0.000019139 -0.000000532 0.000003647 0.000016015 -0.000009832 -0.000008069 -0.000004048 0.000001353 -0.000000632 -0.000027616 0.000029357 -0.000005883 -0.000008369 -0.000013382 -0.000003924 -0.000010807 0.000004355 0.000012134 -0.000001971 0.000012709 0.000008558 -0.000005226 0.000014482 0.000019812 -0.000011911 0.000008345 0.000007217 0.000000381 -0.000026353 -0.000007351 0.000026784 -0.000006935 -0.000028904 -0.000010774 -0.000020268 -0.000009707 0.000000404 0.000002501 0.000012049 0.000007021 0.000010477 0.000006558 0.000001116 0.000004608 0.000008448 -0.000000903 0.000028713 -0.000008961 0.000006631 0.000009085 -0.000006066 -0.000008754 0.000004489 -0.000013279 -0.000011017 -0.000006565 0.000017994 0.000012708 -0.000010619 -0.000004974 -0.000009504 -0.000025702 -0.000018793 0.000010250 -0.000003211 0.000007184 -0.000005795 0.000001238 -0.000017709 170.14579999999995 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000266171 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.14579999999995 0 1 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12955.inp" -scrdir="/scratch/" chk=000266171-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 000266171 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000135 0.000050 0.023452 0.006879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.092574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.5650034974 186 428 186 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.14579999999995 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.066930 0.000000 3.663159 1.587421 0.000000 5.679807 1.556890 2.639440 0.000000 5.563834 1.555463 2.649718 2.533155 0.000000 7.174651 2.570207 4.003923 1.548375 2.976180 0.000000 7.081756 2.568979 4.011369 2.970333 1.549564 2.542677 0.000000 3.724508 2.595490 1.562719 4.004041 3.046435 5.164281 4.462074 0.000000 4.128036 2.557104 1.570494 3.102049 3.979849 4.453441 5.108337 2.579840 0.000000 7.546609 3.019736 4.540940 2.555702 2.562038 1.545282 1.545331 5.409061 5.401372 0.000000 2.666238 2.558185 1.575689 3.051450 3.195170 4.516068 4.612769 2.547734 2.582923 4.922962 0.000000 5.156778 3.125066 2.630476 4.607821 3.546766 5.474673 4.618103 1.544324 3.161796 5.722202 3.973359 0.000000 3.742827 3.992413 2.666136 4.611606 5.274300 5.995985 6.524025 3.057837 1.546031 6.916972 3.310100 3.609641 0.000000 1.194136 3.912890 2.590110 4.494968 4.462825 5.982185 5.956603 2.956443 3.244791 6.369997 1.472481 4.458354 3.277477 0.000000 5.821273 1.112867 2.164250 2.153853 2.154757 2.746097 2.749596 2.834298 2.666540 3.312983 3.491568 2.780768 4.071791 4.725742 0.000000 5.318807 2.197277 2.942770 1.110017 2.797032 2.169041 3.359686 4.333749 3.592765 2.811687 2.745509 5.226173 4.969101 4.154633 3.083462 0.000000 5.744744 2.205722 2.836137 1.105541 3.506425 2.178556 3.981761 4.312511 2.698613 3.506348 3.316808 4.857725 4.147693 4.619229 2.523184 1.780669 0.000000 5.557321 2.202986 2.857365 3.505529 1.105306 3.981576 2.176809 2.641311 4.245505 3.508989 3.552351 2.942250 5.342687 4.576424 2.517843 3.816580 4.370035 0.000000 5.183936 2.200773 2.949999 2.809697 1.110673 3.382815 2.173589 3.432472 4.393152 2.832512 2.906419 4.284178 5.603245 4.113017 3.087623 2.615742 3.824910 1.778807 0.000000 7.739802 3.527466 4.817202 2.188191 3.980926 1.107439 3.506904 6.106906 5.101382 2.191443 5.126940 6.498240 6.607252 6.564446 3.759186 2.491305 2.499520 5.028990 4.207801 0.000000 7.712327 2.836601 4.270370 2.181292 3.389694 1.109877 2.826197 5.299096 4.500719 2.179066 5.102941 5.302300 6.023257 6.533823 2.552725 3.085643 2.499468 4.218372 4.067081 1.779851 0.000000 7.624656 2.837699 4.280266 3.388129 2.180174 2.825911 1.110131 4.587415 5.179227 2.177998 5.194831 4.371146 6.574304 6.511843 2.558986 4.050611 4.226583 2.488825 3.087176 3.838198 2.656442 0.000000 7.591222 3.525584 4.827293 3.973826 2.188230 3.507142 1.107432 5.070644 6.061622 2.191904 5.271781 5.236016 7.414216 6.523875 3.763306 4.180760 5.026967 2.500636 2.489225 4.354779 3.839170 1.779524 0.000000 3.058577 3.543280 2.179897 4.807685 4.079543 6.095524 5.539106 1.106246 2.793570 6.425313 2.766599 2.169678 2.682442 2.599262 3.812796 5.032145 4.965916 3.680379 4.311532 6.971816 6.255805 5.692484 6.124661 0.000000 3.829073 2.871969 2.192606 4.291432 2.737050 5.339135 4.188627 1.107961 3.533047 5.275501 2.705692 2.175835 4.073489 3.096736 3.298832 4.453549 4.830725 2.127212 2.921238 6.304985 5.601582 4.466487 4.579686 1.759651 0.000000 4.405657 2.837782 2.190896 2.784251 4.326162 4.161704 5.323202 3.521269 1.107528 5.297347 2.716081 4.208389 2.163917 3.488055 3.098478 3.153478 2.093867 4.829261 4.609327 4.592232 4.319348 5.494557 6.320714 3.742834 4.347351 0.000000 5.167496 2.633412 2.181084 3.228303 4.080809 4.296856 4.975239 2.930054 1.109174 5.307422 3.510794 2.952602 2.169739 4.285195 2.269423 4.000743 2.783481 4.299122 4.735137 5.001370 4.071230 4.813453 5.981800 3.329922 3.924071 1.766914 0.000000 8.652470 4.017969 5.577952 3.517665 3.522018 2.192128 2.191370 6.386749 6.356380 1.107264 6.027109 6.539831 7.887435 7.475722 4.120176 3.824850 4.347471 4.346303 3.842848 2.540723 2.499575 2.496645 2.540280 7.432221 6.248118 6.237245 6.144559 0.000000 7.349111 3.445139 4.787211 2.839972 2.848833 2.180182 2.180165 5.712797 5.765548 1.110045 4.807565 6.276725 7.232462 6.204372 4.021663 2.642497 3.831788 3.841750 2.668420 2.500472 3.092624 3.091834 2.500737 6.656144 5.455700 5.570972 5.870613 1.779842 0.000000 3.182226 2.861535 2.208888 2.757897 3.695810 4.248345 4.909028 3.507378 2.729836 4.870673 1.106399 4.813089 3.550276 2.094797 3.802712 2.256380 2.820030 4.297325 3.366101 4.641778 4.923785 5.530528 5.648239 3.725340 3.765883 2.396288 3.671527 5.950671 4.676796 0.000000 3.157469 2.667694 2.200637 3.186202 2.729856 4.445232 4.125332 2.880299 3.522746 4.506388 1.107443 4.287737 4.352176 2.082795 3.717161 2.698806 3.767020 3.099221 2.119589 5.085506 5.157480 4.873952 4.600190 3.278029 2.602798 3.670679 4.312859 5.604491 4.235268 1.778348 0.000000 5.494678 4.139259 3.571207 5.658187 4.314304 6.493326 5.362701 2.187072 4.133095 6.601093 4.734598 1.105384 4.304677 4.982520 3.833925 6.216057 5.950029 3.503081 4.976423 7.539251 6.320400 5.096140 5.820373 2.477894 2.508122 5.210693 3.974029 7.386043 7.127560 5.672087 4.963918 0.000000 5.457842 3.485893 2.904145 4.786548 4.268303 5.674682 5.248363 2.207215 2.841817 6.179557 4.355305 1.105192 3.106486 4.798262 2.948894 5.514778 4.791504 3.852057 5.053142 6.629850 5.366756 4.895271 5.997854 2.557955 3.109124 3.904037 2.396001 6.966688 6.809844 5.041288 4.890422 1.781667 0.000000 5.935295 2.840180 2.947765 4.313465 3.024130 4.895728 3.808951 2.212887 3.618361 5.000418 4.342517 1.105041 4.401139 5.101983 2.293634 5.032319 4.704414 2.402843 3.943830 5.969796 4.632888 3.405641 4.408315 3.106666 2.549005 4.538028 3.223757 5.711557 5.666594 5.106110 4.482345 1.781153 1.784658 0.000000 2.847061 4.434131 2.957198 4.969015 5.594250 6.458516 6.954463 3.355785 2.216427 7.308279 3.051631 4.251428 1.103161 2.603143 4.752714 5.088754 4.565391 5.684004 5.713541 7.009225 6.653856 7.159732 7.779029 2.760353 4.199878 2.568629 3.109853 8.338673 7.465670 3.259338 4.112011 4.849833 3.953079 5.095593 0.000000 4.621876 4.733034 3.594031 5.134645 6.132181 6.437533 7.264223 4.096018 2.182068 7.525180 4.239136 4.438129 1.106030 4.231529 4.682461 5.557046 4.463373 6.272242 6.512995 6.940609 6.366147 7.238668 8.219710 3.755342 5.142208 2.455455 2.498221 8.439440 7.892340 4.271216 5.312708 5.135164 3.731558 5.166679 1.781512 0.000000 4.001419 4.327391 2.989896 5.235379 5.445163 6.544290 6.717451 2.799255 2.212166 7.329452 3.829138 3.057012 1.104538 3.672531 4.264639 5.668575 4.907598 5.289725 5.863173 7.275504 6.482557 6.667834 7.540407 2.262965 3.836222 3.100349 2.529401 8.278263 7.713531 4.318212 4.753311 3.541570 2.490189 4.000586 1.781723 1.780488 0.000000 C13H23N 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 0 170.14579999999995 AuxInfo=1/0/N:12,13,8,9,10,6,7,4,5,11,14,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:11.2,14.1/rA:37N1CCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s4;s5;s3;s3;s6s7;s3;s8;s9;s1s11;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0227700 0.4055336 0.3891046 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= 8515 NPrTT= 41979 LenC2= 8090 LenP2D= 27205. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.40D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 184 184 185 185 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -562.771517987214 -562.846593123871 -0.075075136657 -563.042980105650 -0.196386981779 -562.224384985705 0.818595119945 -563.007061630779 -0.782676645074 -563.121645239393 -0.114583608613 -563.122171416083 -0.000526176690 -563.122258524713 -0.000087108630 -563.122269287725 -0.000010763012 -563.122665596217 -0.000396308492 -563.122666101842 -0.000000505625 -563.122665744800 0.000000357041 -563.122666194794 -0.000000449994 -563.122666204505 -0.000000009710 -563.122666204911 -0.000000000406 -563.122666204926 -0.000000000016 -563.122666204916 0.000000000010 -563.122666205 17 5.598882427233e+02 -3.206225612639e+03 1.132649700213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626604. IVT= 124960 IEndB= 124960 NGot= 939524096 MDV= 788167001 LenX= 788167001 LenY= 788131964 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154512316. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 7.13D-15 1.00D-09 XBig12= 1.63D+02 4.21D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 7.13D-15 1.00D-09 XBig12= 1.45D+02 3.79D+00. 111 vectors produced by pass 2 Test12= 7.13D-15 1.00D-09 XBig12= 6.20D-01 7.66D-02. 111 vectors produced by pass 3 Test12= 7.13D-15 1.00D-09 XBig12= 2.16D-04 1.10D-03. 43 vectors produced by pass 4 Test12= 7.13D-15 1.00D-09 XBig12= 1.73D-08 3.46D-05. 3 vectors produced by pass 5 Test12= 7.13D-15 1.00D-09 XBig12= 1.28D-12 1.18D-07. 1 vectors produced by pass 6 Test12= 7.13D-15 1.00D-09 XBig12= 5.09D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-14 Solved reduced A of dimension 491 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.429 2.055 126.279 3.006 -0.616 124.747 259.416 8.266 207.720 16.086 4.645 209.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2472.900S Sun Mar 4 08:55:12 2018 -14.00578 -9.94323 -9.93659 -9.92789 -9.90608 -9.89616 -9.89468 -9.89451 -9.89421 -9.89400 -9.89362 -9.89241 -9.88633 -9.88023 -0.83039 -0.77459 -0.74012 -0.68443 -0.67737 -0.66926 -0.66697 -0.60096 -0.56631 -0.54601 -0.53860 -0.50075 -0.49044 -0.45138 -0.43440 -0.42395 -0.41312 -0.39982 -0.39159 -0.38111 -0.37585 -0.36261 -0.35705 -0.35356 -0.33531 -0.33285 -0.32472 -0.31516 -0.31078 -0.30645 -0.30292 -0.29823 -0.29543 -0.28946 -0.28593 -0.27626 -0.27415 -0.26168 -0.25455 -0.25104 -0.00839 -0.00316 0.06315 0.06906 0.07947 0.08671 0.09607 0.10191 0.10430 0.10622 0.11171 0.11848 0.12197 0.12794 0.13941 0.14259 0.14697 0.15013 0.15519 0.15843 0.16412 0.17253 0.17678 0.18725 0.18969 0.19190 0.19943 0.19997 0.20694 0.21134 0.21642 0.21980 0.22271 0.23004 0.23291 0.24299 0.25176 0.25318 0.26626 0.27541 0.29105 0.29771 0.29969 0.30576 0.31126 0.32416 0.33450 0.34672 0.35079 0.35953 0.36254 0.38278 0.38524 0.39552 0.39686 0.40926 0.41753 0.42113 0.43645 0.45136 0.46199 0.46795 0.48006 0.48946 0.49757 0.50729 0.52498 0.53527 0.55045 0.58050 0.58482 0.59820 0.62963 0.63158 0.66546 0.67827 0.71206 0.72330 0.75404 0.78853 0.82207 0.83678 0.86217 0.90707 0.92186 0.93514 0.95414 0.96241 0.97679 1.00174 1.01263 1.02769 1.03906 1.06931 1.07906 1.09866 1.11130 1.11584 1.11913 1.13943 1.14402 1.14696 1.16708 1.17448 1.19009 1.20906 1.23655 1.24912 1.26336 1.27820 1.29862 1.34492 1.36739 1.38647 1.41133 1.42211 1.48674 1.54099 22.43223 22.51109 22.56451 22.59341 22.61034 22.62487 22.64377 22.66774 22.67701 22.69016 22.69615 22.70937 22.71944 31.50888 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 N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.029435 -0.021355 0.437244 -0.478885 -0.482349 -0.416803 -0.414502 -0.477586 -0.450456 -0.380520 -0.533391 -0.740124 -0.733177 -0.186610 0.189591 0.199932 0.214742 0.218146 0.189831 0.200107 0.193894 0.193453 0.200695 0.240710 0.209633 0.198284 0.203193 0.201419 0.189423 0.257055 0.253008 0.220543 0.226775 0.222434 0.249153 0.213525 0.222406 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 N C C C C C C C C C C C C C -0.029435 0.168236 0.437244 -0.064211 -0.074373 -0.022801 -0.020355 -0.027243 -0.048979 0.010321 -0.023328 -0.070372 -0.048093 -0.186610 0.00000 1.62197326e+00 4.33820338e-01 5.87291110e-01 1.67428597e+02 2.05524138e+00 1.26279093e+02 3.00621541e+00 -6.16484059e-01 1.24747361e+02 -18.7811 0.0001 0.0004 0.0006 5.1263 13.6186 50.1920 62.0629 83.3448 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.8220 61.9730 83.2375 103.5191 132.2748 144.5998 163.0649 207.0301 212.6510 219.8941 233.5162 247.8811 303.3487 317.8028 330.9517 347.7237 371.1307 380.6416 428.1323 432.1913 444.4876 475.6773 533.4519 626.5720 697.2860 753.4067 783.8824 789.3415 801.6459 841.0780 848.2118 883.1949 891.7599 919.1330 926.7229 956.1758 961.2745 982.5227 1019.9694 1028.5296 1043.5599 1054.1338 1055.3965 1068.5634 1081.0889 1112.1997 1124.3152 1138.6779 1157.0801 1168.1449 1191.8258 1240.6557 1245.3485 1262.9369 1266.4327 1280.8648 1289.1622 1294.9259 1304.8802 1313.6078 1330.9029 1336.1748 1337.3447 1340.7836 1345.4519 1348.9327 1364.9783 1394.3845 1400.4717 1439.4376 1459.2960 1460.1611 1462.2455 1466.7282 1470.2380 1474.9629 1476.9020 1484.1660 1487.1955 1489.7855 1501.2118 2188.0938 2940.2251 2956.4949 2963.2618 2964.3521 2965.0594 2967.9150 2969.9176 2983.0653 2986.0285 2986.7463 2988.9045 3019.0639 3026.3729 3026.6625 3030.4763 3036.3912 3041.2934 3044.7663 3047.0945 3071.4440 3073.5591 3077.5814 3093.7449 2.8635 2.8698 3.4242 2.6487 3.5360 3.1216 2.3064 2.0543 1.5236 1.1795 3.0140 2.0535 2.4813 2.5701 1.8840 2.3383 2.7452 3.7270 2.8583 2.9831 2.7837 1.6163 2.7979 2.7169 3.0099 1.4360 1.4782 1.4012 1.6879 2.1204 1.7783 1.9868 1.4267 2.1019 2.7386 1.5564 2.4595 2.6708 2.0039 1.7455 1.9267 1.9789 1.9672 1.2440 1.7879 2.5216 2.0927 1.6224 2.3776 2.5355 1.4618 1.3163 1.3952 1.2825 1.3022 1.1537 1.3314 1.3042 1.2754 1.2189 1.3498 1.4531 1.4213 1.4450 1.4207 1.4533 1.4251 1.2096 1.2003 1.0861 1.0857 1.0879 1.0848 1.0813 1.0687 1.0847 1.0520 1.0591 1.0507 1.0484 1.0702 12.4209 1.0796 1.0670 1.0620 1.0614 1.0658 1.0637 1.0599 1.0364 1.0568 1.0461 1.0547 1.0998 1.0985 1.0953 1.0980 1.0996 1.0959 1.0991 1.0989 1.0986 1.0986 1.0995 1.0994 0.0042 0.0065 0.0140 0.0167 0.0365 0.0385 0.0361 0.0519 0.0406 0.0336 0.0968 0.0743 0.1345 0.1529 0.1216 0.1666 0.2228 0.3182 0.3087 0.3283 0.3240 0.2155 0.4691 0.6285 0.8622 0.4802 0.5352 0.5144 0.6391 0.8838 0.7538 0.9131 0.6685 1.0462 1.3857 0.8384 1.3391 1.5190 1.2283 1.0880 1.2362 1.2956 1.2910 0.8369 1.2312 1.8378 1.5586 1.2394 1.8755 2.0385 1.2234 1.1938 1.2748 1.2053 1.2305 1.1151 1.3036 1.2885 1.2795 1.2393 1.4087 1.5285 1.4977 1.5306 1.5153 1.5581 1.5644 1.3857 1.3871 1.3259 1.3623 1.3666 1.3667 1.3705 1.3611 1.3903 1.3520 1.3745 1.3692 1.3710 1.4210 35.0375 5.4988 5.4948 5.4945 5.4952 5.5209 5.5204 5.5082 5.4339 5.5519 5.4985 5.5516 5.9062 5.9280 5.9114 5.9411 5.9732 5.9722 6.0034 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