Gaussian 09 GINC-KIMIK2155 CBGUSER 000005511 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21876.inp" -scrdir="/scratch/" chk=000005511.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005511 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 11 3 4 8 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 11 31 32 33 34 12 13 14 15 35 16 36 17 37 17 38 18 39 40 41 1.2304 1.4697 1.4696 1.4627 1.5296 1.0968 1.0981 1.5294 1.0981 1.0933 1.5242 1.0974 1.0958 1.5246 1.0959 1.0976 1.0955 1.097 1.5356 1.0963 1.0989 1.5327 1.5293 1.0933 1.0959 1.096 1.0946 1.4924 1.3763 1.3762 1.3949 1.0839 1.3949 1.0856 1.3949 1.0868 1.3948 1.0868 1.4915 1.0954 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 2 2 2 9 9 29 8 8 8 10 10 11 9 9 9 32 32 33 1 1 9 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 39 39 40 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 9 12 12 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 18 18 39 40 41 40 41 41 111.1964 110.4704 110.4726 111.1497 109.8412 110.8716 108.0399 109.5364 107.283 111.1458 110.9372 111.9761 109.6472 105.4664 107.4592 111.3218 109.5475 109.7509 109.4541 109.7117 106.9534 111.3382 109.7793 109.5887 109.6438 109.4375 106.951 110.462 110.1027 109.5016 110.1008 109.4884 107.1206 111.7721 109.9969 109.3087 111.4744 108.1116 105.9725 112.0541 109.0612 113.1222 109.3717 106.7551 106.264 111.3887 110.9207 111.5622 107.5723 108.0586 107.1404 121.3798 118.789 119.8282 118.621 118.6467 122.7323 118.6329 123.4019 117.9572 118.6377 122.1531 119.2085 119.9988 119.3279 120.6724 119.9973 119.3208 120.6819 120.001 120.0384 119.9605 111.1183 111.1646 110.0705 106.9896 108.7211 108.6759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 8 8 8 11 11 11 31 31 31 8 8 10 10 31 31 1 1 9 9 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 15 16 16 16 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 9 29 30 9 29 30 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 11 31 10 11 31 10 11 31 32 33 34 32 33 34 32 33 34 1 12 1 12 1 12 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 18 16 18 15 18 15 18 39 40 41 39 40 41 -58.9594 -178.4708 63.1304 178.003 58.4916 -59.9072 58.9475 -63.3269 176.6198 -178.0161 59.7095 -60.3439 -174.2774 61.3311 -54.6316 62.2648 -62.1267 -178.0893 55.8089 -65.3875 177.4669 176.389 55.1926 -61.953 -67.053 171.7506 54.605 -55.791 -177.3937 65.4229 67.2279 -54.3747 -171.5581 -177.3472 61.0502 -56.1332 -52.3191 -174.1343 68.3379 68.9318 -52.8833 -170.4112 -174.0 64.1849 -53.343 52.3191 174.1353 -68.3458 174.0005 -64.1833 53.3356 -68.9831 52.8331 170.352 57.4241 178.6641 -63.3193 -179.0144 -57.7745 60.2422 -62.924 58.3159 176.3326 56.004 175.7958 -64.8427 -65.0568 54.735 174.0965 -179.632 -59.8402 59.5213 -118.4134 60.9563 4.4467 -176.1836 119.3379 -61.2924 -150.6096 29.3195 30.0044 -150.0665 179.9436 0.9926 0.0175 -178.9335 -179.9469 0.3778 -0.0209 -179.6962 0.002 -179.6727 179.0105 -0.6642 0.0047 179.9451 179.6898 -0.3698 -0.0174 -179.9166 179.6529 -0.2463 0.014 179.9133 -179.9256 -0.0263 -148.7792 -29.7386 90.7278 31.3215 150.3621 -89.1715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 246 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10636 LenP2D= 34066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.07D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00129 0.00185 0.00222 0.00418 0.00625 0.00638 0.00675 0.00953 0.01621 0.01655 0.01947 0.02144 0.02159 0.02202 0.02218 0.02281 0.02283 0.02311 0.02356 0.03100 0.03193 0.04062 0.04124 0.04363 0.04489 0.04558 0.04885 0.04980 0.05095 0.05378 0.05554 0.05639 0.05685 0.05824 0.06001 0.06151 0.06754 0.07186 0.07293 0.07948 0.08026 0.08052 0.08611 0.08999 0.09196 0.09347 0.09472 0.12003 0.12339 0.12617 0.14869 0.15286 0.15472 0.15933 0.15969 0.16000 0.16001 0.16020 0.16053 0.16107 0.16162 0.16211 0.16444 0.18083 0.18722 0.21254 0.22017 0.22564 0.23326 0.24042 0.24763 0.25028 0.25236 0.26871 0.28160 0.28757 0.29069 0.29287 0.29495 0.29692 0.29952 0.33139 0.33718 0.33836 0.33897 0.33952 0.33964 0.34014 0.34031 0.34059 0.34119 0.34135 0.34150 0.34166 0.34170 0.34183 0.34242 0.34292 0.34329 0.34401 0.34512 0.34668 0.34989 0.35198 0.35207 0.35325 0.35579 0.36528 0.41979 0.42481 0.43595 0.46016 0.46355 0.49406 0.50733 0.87990 RFO step: Lambda=-2.92623583D-09. 1 2 0.00048474 0.00000029 0.00000027 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 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.39769 2.80860 2.80435 2.79717 2.91472 2.08953 2.12238 2.91464 2.12459 2.09056 2.92160 2.09226 2.09206 2.92030 2.09235 2.09213 2.09075 2.09775 2.96413 2.11466 2.09103 2.91113 2.90793 2.09193 2.08551 2.08780 2.08507 2.84438 2.68437 2.68896 2.66649 2.06896 2.65521 2.06964 2.68013 2.07221 2.68838 2.07302 2.86721 2.08859 2.08495 2.09225 1.94591 1.96755 1.96813 1.93801 1.88814 1.94145 1.92105 1.90098 1.87314 1.94340 1.93152 1.89985 1.90506 1.91146 1.87108 1.93376 1.89639 1.90865 1.91120 1.93253 1.88017 1.93253 1.90907 1.89752 1.93215 1.91208 1.87939 1.91976 1.92965 1.90845 1.92940 1.90883 1.86687 1.96356 1.94521 1.89088 1.91839 1.87406 1.86757 1.93277 1.88989 1.88512 1.95262 1.90223 1.89976 1.92438 1.94224 1.90437 1.87780 1.90954 1.90515 2.09954 2.09341 2.08975 2.15458 2.06425 2.06433 2.10533 2.10324 2.07461 2.10985 2.05543 2.11790 2.11454 2.08704 2.08160 2.11205 2.08954 2.08159 2.06024 2.11549 2.10739 1.94363 1.94881 1.93643 1.88660 1.86712 1.87781 -1.02249 -3.13232 1.09770 3.02639 0.91656 -1.13661 1.02129 -1.10095 3.13021 -3.02791 1.13304 -0.91898 -2.68523 1.43403 -0.61619 1.37535 -0.78857 -2.83880 0.98642 -1.11395 3.12133 3.07674 0.97637 -1.07153 -1.15731 3.02551 0.97761 -0.98093 -3.11484 1.12049 1.15662 -0.97729 -3.02514 -3.08303 1.06624 -0.98161 -0.94468 -3.08041 1.15176 1.14685 -0.98889 -3.03989 -3.06561 1.08184 -0.96916 0.93978 3.07566 -1.15643 3.06015 -1.08715 0.96394 -1.15294 0.98294 3.03403 1.11517 -3.02116 -0.96653 -2.98931 -0.84245 1.21218 -0.96371 1.18314 -3.04541 1.23309 -2.96782 -0.86451 -0.87699 1.20529 -2.97460 -2.97873 -0.89645 1.20685 -1.65425 1.45385 0.48052 -2.69457 2.58370 -0.59139 3.10149 -0.03233 -0.00673 -3.14054 -3.13651 0.00242 -0.00269 3.13624 3.13946 -0.00103 0.00523 -3.13525 -0.00316 3.13924 3.14105 0.00026 -0.00197 3.14021 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-0.00024 -0.00018 -0.00016 -0.00016 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00007 0.00005 0.00007 0.00004 0.00003 0.00004 -0.00009 -0.00008 -0.00010 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00008 0.00008 0.00007 0.00009 0.00007 0.00006 0.00008 0.00006 0.00005 0.00008 -0.00012 -0.00013 -0.00013 -0.00015 -0.00016 -0.00016 -0.00013 -0.00014 -0.00014 -0.00027 -0.00026 -0.00025 -0.00025 -0.00024 -0.00023 -0.00026 -0.00025 -0.00024 0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00010 0.00000 -0.00006 0.00004 0.00015 0.00011 0.00005 0.00001 -0.00015 -0.00005 -0.00005 0.00005 -0.00004 -0.00005 0.00000 -0.00001 0.00005 0.00006 -0.00006 -0.00005 0.00003 0.00020 0.00004 0.00021 -0.00003 -0.00020 -0.00004 -0.00021 -0.00176 -0.00166 -0.00175 -0.00158 -0.00149 -0.00157 2.39771 2.80862 2.80434 2.79722 2.91471 2.08953 2.12238 2.91465 2.12460 2.09057 2.92159 2.09226 2.09206 2.92029 2.09235 2.09214 2.09075 2.09775 2.96414 2.11465 2.09102 2.91112 2.90790 2.09193 2.08552 2.08779 2.08507 2.84436 2.68438 2.68894 2.66648 2.06896 2.65521 2.06964 2.68014 2.07221 2.68837 2.07303 2.86721 2.08857 2.08494 2.09227 1.94594 1.96745 1.96809 1.93805 1.88812 1.94143 1.92105 1.90097 1.87315 1.94343 1.93153 1.89984 1.90506 1.91143 1.87107 1.93375 1.89642 1.90863 1.91120 1.93254 1.88016 1.93254 1.90905 1.89754 1.93217 1.91207 1.87939 1.91972 1.92966 1.90845 1.92940 1.90884 1.86689 1.96360 1.94518 1.89088 1.91838 1.87406 1.86759 1.93278 1.88987 1.88512 1.95263 1.90223 1.89977 1.92439 1.94223 1.90437 1.87780 1.90951 1.90516 2.09954 2.09341 2.08975 2.15455 2.06427 2.06434 2.10533 2.10323 2.07462 2.10985 2.05545 2.11788 2.11454 2.08705 2.08160 2.11205 2.08953 2.08160 2.06025 2.11549 2.10739 1.94367 1.94880 1.93642 1.88667 1.86710 1.87775 -1.02236 -3.13221 1.09783 3.02663 0.91679 -1.13636 1.02114 -1.10113 3.13004 -3.02821 1.13271 -0.91931 -2.68548 1.43379 -0.61643 1.37518 -0.78873 -2.83896 0.98642 -1.11395 3.12134 3.07674 0.97637 -1.07153 -1.15730 3.02551 0.97762 -0.98090 -3.11482 1.12052 1.15669 -0.97723 -3.02507 -3.08299 1.06627 -0.98157 -0.94477 -3.08049 1.15167 1.14678 -0.98894 -3.03997 -3.06568 1.08178 -0.96925 0.93986 3.07573 -1.15634 3.06022 -1.08709 0.96402 -1.15288 0.98299 3.03410 1.11505 -3.02129 -0.96666 -2.98946 -0.84261 1.21202 -0.96384 1.18301 -3.04555 1.23282 -2.96808 -0.86476 -0.87724 1.20504 -2.97482 -2.97899 -0.89671 1.20662 -1.65423 1.45383 0.48054 -2.69459 2.58373 -0.59140 3.10139 -0.03232 -0.00679 -3.14050 -3.13636 0.00254 -0.00265 3.13625 3.13930 -0.00107 0.00518 -3.13520 -0.00320 3.13919 3.14105 0.00025 -0.00193 3.14027 3.13841 -0.00258 0.00641 -3.12392 -3.13597 0.01689 -0.00386 3.12652 3.13713 -0.01567 -2.33783 -0.22692 1.86764 0.81533 2.92624 -1.26238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.003162 0.000485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.619550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 11 3 4 8 5 19 20 6 21 22 7 23 24 7 25 26 27 28 9 29 30 10 11 31 32 33 34 12 13 14 15 35 16 36 17 37 17 38 18 39 40 41 1.2688 1.4862 1.484 1.4802 1.5424 1.1057 1.1231 1.5424 1.1243 1.1063 1.546 1.1072 1.1071 1.5454 1.1072 1.1071 1.1064 1.1101 1.5686 1.119 1.1065 1.5405 1.5388 1.107 1.1036 1.1048 1.1034 1.5052 1.4205 1.4229 1.411 1.0948 1.4051 1.0952 1.4183 1.0966 1.4226 1.097 1.5173 1.1052 1.1033 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 4 2 2 2 5 5 19 2 2 2 6 6 21 3 3 3 7 7 23 4 4 4 7 7 25 5 5 5 6 6 27 2 2 2 9 9 29 8 8 8 10 10 11 9 9 9 32 32 33 1 1 9 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 17 17 17 39 39 40 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 4 8 8 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 6 27 28 27 28 28 9 29 30 29 30 30 10 11 31 11 31 31 32 33 34 33 34 34 9 12 12 13 14 14 15 35 35 16 36 36 17 37 37 17 38 38 16 18 18 39 40 41 40 41 41 111.4926 112.7322 112.7657 111.04 108.1823 111.237 110.0678 108.9179 107.3232 111.3485 110.6677 108.8533 109.1522 109.5184 107.2048 110.7965 108.6554 109.3573 109.5034 110.7259 107.7259 110.726 109.3815 108.7201 110.7039 109.5543 107.6814 109.9941 110.5607 109.3462 110.5463 109.3681 106.964 112.5039 111.4522 108.3395 109.9159 107.3756 107.004 110.7397 108.2829 108.0092 111.877 108.9895 108.8483 110.2587 111.282 109.1121 107.5897 109.4086 109.157 120.2949 119.9433 119.734 123.4484 118.273 118.2772 120.6268 120.5068 118.8662 120.8856 117.7677 121.3467 121.1543 119.5787 119.267 121.0116 119.7221 119.2663 118.0433 121.2088 120.7448 111.362 111.6587 110.9495 108.0944 106.9782 107.5904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 19 19 19 20 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 8 8 8 11 11 11 31 31 31 8 8 10 10 31 31 1 1 9 9 11 11 14 14 11 11 13 13 12 12 35 35 12 12 36 36 13 13 37 37 14 14 38 38 15 15 15 16 16 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 5 19 20 5 19 20 6 21 22 6 21 22 9 29 30 9 29 30 7 23 24 7 23 24 7 23 24 7 25 26 7 25 26 7 25 26 6 27 28 6 27 28 6 27 28 5 27 28 5 27 28 5 27 28 10 11 31 10 11 31 10 11 31 32 33 34 32 33 34 32 33 34 1 12 1 12 1 12 13 14 13 14 15 35 15 35 16 36 16 36 17 37 17 37 17 38 17 38 16 18 16 18 15 18 15 18 39 40 41 39 40 -58.5846 -179.4688 62.8933 173.3993 52.5152 -65.1228 58.5156 -63.0798 179.348 -173.4863 64.9183 -52.6539 -153.8523 82.164 -35.3054 78.802 -45.1818 -162.6511 56.5176 -63.8244 178.8393 176.2839 55.942 -61.3943 -66.3089 173.3491 56.0128 -56.2032 -178.4673 64.1995 66.2696 -55.9945 -173.3278 -176.6447 61.0912 -56.2421 -54.1263 -176.4947 65.9912 65.7095 -56.659 -174.173 -175.6466 61.985 -55.529 53.8455 176.2225 -66.2588 175.3338 -62.2892 55.2295 -66.0588 56.3182 173.8369 63.8946 -173.0997 -55.3782 -171.2747 -48.269 69.4525 -55.2165 67.7892 -174.4892 70.6508 -170.0434 -49.533 -50.248 69.0578 -170.4317 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 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0.51859 0.24600 0.52086 0.24917 0.51257 0.26415 0.51307 0.26196 0.51342 0.25175 0.52235 0.22766 0.51590 0.20774 0.52091 0.23773 0.52044 0.23630 0.51353 0.25909 0.51391 0.25992 0.51114 0.24740 0.0019 4.3932 0.3381 4.4062 -100.7973 -118.2630 -104.7796 6.1736 -2.7397 1.3448 7.1493 -10.3163 3.1670 6.1736 -2.7397 1.3448 72.5584 32.0418 -3.2402 5.8915 29.1896 -17.2849 10.2215 -8.2681 5.1076 6.6298 -6081.3672 -1765.1088 -588.5562 39.8833 -71.5651 53.5903 2.0668 8.2458 8.9686 -1333.7173 -1130.3910 -358.1563 11.4200 12.3047 -13.4034 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 0 222.1772999999999 AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643662 0.000000 5.573360 1.486248 0.000000 5.506742 1.483996 2.455064 0.000000 6.925673 2.496790 1.542401 2.929561 0.000000 6.873509 2.499520 2.934134 1.542364 2.532237 0.000000 7.590502 2.948088 2.542159 2.540482 1.546045 1.545357 0.000000 3.290031 1.480200 2.469848 2.468452 3.829264 3.831177 4.363374 0.000000 2.438776 2.535477 3.820170 3.201601 4.967612 4.498018 5.384571 1.568551 0.000000 2.836303 3.065534 4.171820 3.982792 5.082375 4.928543 5.725478 2.558293 1.540501 0.000000 1.268805 3.850347 4.968406 4.470443 6.285963 5.890627 6.736989 2.518469 1.538809 2.551015 0.000000 2.404566 4.625793 5.765252 4.858190 7.088606 6.350855 7.291989 3.344577 2.632685 3.911202 1.505179 0.000000 3.708457 4.514130 5.710879 4.305006 6.894353 5.746598 6.798598 3.534669 3.055095 4.499179 2.576900 1.420510 0.000000 2.816954 5.951772 6.985333 6.242236 8.378216 7.751107 8.640750 4.585452 3.919515 5.026948 2.513823 1.422935 2.440843 0.000000 4.864202 5.754516 6.872146 5.352952 8.023503 6.725045 7.776060 4.839804 4.466138 5.899187 3.862160 2.459909 1.411044 2.813726 0.000000 4.221893 6.935082 7.958612 7.001344 9.324605 8.496570 9.424147 5.649044 5.092002 6.305777 3.817269 2.459999 2.817514 1.405076 2.435675 0.000000 5.096390 6.875939 7.933266 6.644001 9.190310 8.067361 9.059869 5.780588 5.339766 6.700611 4.372581 2.868461 2.464381 2.461267 1.418264 1.422631 0.000000 6.579786 8.229364 9.244283 7.858862 10.458752 9.216348 10.207758 7.204722 6.826165 8.197240 5.889533 4.385626 3.858324 3.851000 2.558045 2.555952 1.517264 0.000000 5.293914 2.111206 1.105732 3.398794 2.184503 3.930025 3.502579 2.645290 3.917799 4.016456 4.936444 5.924506 6.126695 7.042027 7.353421 8.127772 8.290115 9.660290 0.000000 5.900010 2.163238 1.123116 2.761000 2.182581 3.365535 2.830721 2.798888 4.319753 4.959663 5.251578 5.821375 5.666990 6.957407 6.679430 7.800749 7.700586 8.921107 1.795436 0.000000 5.824810 2.154994 2.753908 1.124286 3.361230 2.186485 2.832636 2.787888 3.745075 4.787170 4.747925 4.863118 4.149004 6.159491 4.997935 6.756527 6.277428 7.384194 3.750144 2.582782 0.000000 5.186404 2.118284 3.405431 1.106279 3.927203 2.177823 3.497334 2.655938 2.825571 3.686406 4.051629 4.320707 3.667081 5.731549 4.719163 6.450396 6.047040 7.262564 4.216251 3.763326 1.795456 0.000000 6.933786 2.765225 2.167337 3.341743 1.107176 2.815094 2.181529 4.096199 4.969116 4.756339 6.377976 7.339286 7.246953 8.650089 8.465339 9.688313 9.630576 10.959451 2.477669 3.090947 4.046238 4.154166 0.000000 7.673555 3.446779 2.176367 3.927923 1.107072 3.501710 2.197115 4.636156 5.891060 5.986381 7.120954 7.926639 7.772457 9.155945 8.863890 10.094402 9.985943 11.229419 2.523749 2.479472 4.172695 4.971462 1.788246 0.000000 7.590028 3.448225 3.930057 2.176758 3.501630 1.107223 2.196342 4.636138 5.199362 5.760148 6.510620 6.761660 5.949256 8.146359 6.749111 8.742323 8.142122 9.162156 4.972417 4.173608 2.484024 2.514154 3.838953 4.358172 0.000000 6.884807 2.773396 3.352580 2.168097 2.818652 1.107109 2.181532 4.103548 4.482747 4.589690 5.975736 6.600127 6.115482 8.020248 7.189552 8.860618 8.517561 9.727012 4.163585 4.055154 3.094630 2.472298 2.649445 3.840559 1.787806 0.000000 8.571515 3.944897 3.506485 3.504940 2.194489 2.193700 1.106377 5.398437 6.324657 6.517467 7.732647 8.318252 7.796924 9.686386 8.756929 10.469319 10.071247 11.194473 4.350005 3.844059 3.847598 4.343307 2.506680 2.559238 2.560116 2.504445 0.000000 7.904099 3.377092 2.829444 2.830124 2.181659 2.181339 1.110084 4.616180 5.797902 6.367876 7.009051 7.391887 6.800954 8.681183 7.640410 9.349016 8.901432 9.955230 3.842273 2.660201 2.664322 3.838769 3.094392 2.501442 2.499018 3.094271 1.781304 0.000000 3.565996 2.157495 2.940193 2.649147 4.337733 4.141163 4.656830 1.119030 2.215491 3.522103 2.666882 2.987586 2.962333 4.156260 4.105506 5.032376 5.036332 6.388668 3.275410 2.838996 2.507557 2.827999 4.826554 5.062602 4.767060 4.647358 5.747484 4.654247 0.000000 3.135410 2.108576 2.530851 3.389977 3.988308 4.601858 4.853695 1.106523 2.172876 2.725912 2.784998 3.820058 4.310073 4.856068 5.591943 6.019418 6.357918 7.799668 2.236919 2.860677 3.670758 3.717028 4.209501 4.612680 5.506435 4.825243 5.862232 5.106905 1.789087 0.000000 3.267865 2.734901 4.189121 2.863830 5.142431 4.103309 5.245907 2.181623 1.107000 2.169887 2.166572 2.741834 2.695564 4.126900 4.044740 5.106193 5.098451 6.513069 4.535397 4.664182 3.444305 2.145311 5.155277 6.156786 4.620874 4.071140 6.135086 5.662357 2.586685 3.075701 0.000000 2.531521 3.581008 4.400859 4.738084 5.416150 5.706649 6.292847 2.891071 2.183677 1.103607 2.729535 4.225199 5.063820 5.139717 6.448739 6.503955 7.091510 8.607838 3.970338 5.154482 5.453594 4.601463 5.087418 6.183326 6.616999 5.414972 7.100788 6.899981 3.842050 2.617244 3.085096 0.000000 3.106160 4.006604 5.203371 4.698844 6.007347 5.567256 6.525719 3.524377 2.197554 1.104814 2.893569 4.121857 4.723214 5.139628 6.057303 6.381914 6.799142 8.263548 5.098086 6.000434 5.539379 4.186974 5.597477 6.954723 6.292740 5.104949 7.250411 7.215315 4.382094 3.783789 2.471380 1.781991 0.000000 3.877682 2.632350 3.639505 3.557193 4.280211 4.214085 4.938095 2.700293 2.168784 1.103371 3.491208 4.763071 5.129763 5.979453 6.526799 7.208177 7.468851 8.941340 3.549601 4.584012 4.511002 3.415827 3.810218 5.208632 5.115179 3.738138 5.630251 5.704106 3.771108 2.919544 2.553865 1.801293 1.799473 0.000000 4.078697 3.741944 5.008658 3.319095 6.052217 4.704447 5.832315 3.057680 2.702158 4.140451 2.823294 2.189875 1.094849 3.442212 2.163647 3.912154 3.444792 4.720886 5.560023 5.032124 3.232947 2.612435 6.395887 6.979635 4.870997 5.078370 6.795014 5.879452 2.588251 4.019804 2.082106 4.867779 4.432228 4.565011 0.000000 2.444143 6.349505 7.304264 6.854777 8.737197 8.354921 9.169540 4.914169 4.203124 5.059628 2.670052 2.162478 3.423539 1.095208 3.908723 2.185128 3.460414 4.739474 7.196009 7.338342 6.857089 6.404078 8.939160 9.472378 8.855548 8.553525 10.214836 9.267601 4.640284 4.962941 4.624914 4.954576 5.145227 6.089158 4.337125 0.000000 5.835441 6.036385 7.128986 5.372512 8.142694 6.607077 7.689845 5.347329 5.097323 6.538956 4.746569 3.449059 2.172800 3.910282 1.096567 3.431454 2.175906 2.761746 7.747516 6.880773 4.915117 4.731542 8.638439 8.983316 6.454394 7.140118 8.613534 7.480274 4.575244 6.204542 4.511457 7.192933 6.704324 7.035584 2.480890 5.005231 0.000000 4.865136 7.947030 8.919796 8.072791 10.322552 9.577258 10.472462 6.613556 6.054667 7.184810 4.682890 3.450312 3.914502 2.169340 3.431140 1.096996 2.180174 2.756556 9.023133 8.735264 7.810832 7.540456 10.687195 11.059116 9.833477 9.939577 11.527642 10.378109 6.003532 6.882241 6.137957 7.282644 7.222292 8.136298 5.009147 2.518764 4.340017 0.000000 6.930240 8.780092 9.683097 8.511194 10.965035 9.911055 10.793827 7.680529 7.419218 8.797840 6.372488 4.901881 4.562569 4.157520 3.362795 2.799797 2.178374 1.105235 10.034822 9.277532 7.968461 8.012663 11.516199 11.665325 9.905340 10.473209 11.812401 10.478728 6.807896 8.159833 7.237701 9.098559 8.932076 9.574865 5.478112 4.903750 3.646089 2.665002 0.000000 7.226365 8.262410 9.247584 7.712140 10.365854 8.976588 9.964316 7.391139 7.134109 8.563559 6.395186 4.905391 4.083441 4.635850 2.677727 3.468220 2.180611 1.103310 9.775265 8.866435 7.148380 7.136468 10.923592 11.126915 8.802064 9.554143 10.910399 9.640782 6.519107 8.079539 6.707997 9.065554 8.673305 9.203885 4.752894 5.609149 2.428844 3.813843 1.787819 0.000000 6.988953 8.927917 10.034420 8.546878 11.226286 9.875343 10.961614 7.899496 7.331683 8.606456 6.357036 4.883389 4.439380 4.258483 3.207874 2.960486 2.174668 1.107172 10.437169 9.794215 8.167443 7.848501 11.655293 12.048396 9.798850 10.300807 11.923590 10.778466 7.176038 8.512188 6.962303 9.040083 8.534696 9.391376 5.301967 5.062472 3.399752 2.970851 1.778209 1.783663 0.000000 0.7332256 0.1882510 0.1605694 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= 223 223 223 223 223 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11935 NPrTT= 59787 LenC2= 10489 LenP2D= 33445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.029375650490 -752.173509257698 -0.144133607208 -752.336889574105 -0.163380316406 -750.141157794304 2.195731779801 -752.141132819573 -1.999975025269 -752.416732127696 -0.275599308124 -752.430085210681 -0.013353082984 -752.430843084755 -0.000757874074 -752.431070045043 -0.000226960288 -752.431072189912 -0.000002144869 -752.430925538586 0.000146651326 -752.430926619554 -0.000001080969 -752.430926465637 0.000000153917 -752.430926723734 -0.000000258097 -752.430926727719 -0.000000003984 -752.430926728694 -0.000000000975 -752.430926728887 -0.000000000193 -752.430926728917 -0.000000000030 -752.430926729 18 7.497018723308e+02 -4.377054905666e+03 1.561291249722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335024082. IVT= 175928 IEndB= 175928 NGot= 2818572288 MDV= 2489396635 LenX= 2489396635 LenY= 2489345118 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.37717776e-04 1.72843535e+00 1.33011827e-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 38 39 40 41 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012371850 -0.049409843 -0.012955633 -0.001781605 -0.005424114 0.001904081 -0.011784926 -0.006490388 -0.002179666 -0.015717427 -0.004196843 0.005780842 -0.002292678 0.000747855 -0.002971074 -0.002558490 0.002560075 0.001130147 -0.003359267 0.001790693 0.000860808 -0.002817018 -0.005454242 0.001995662 0.005435832 -0.016091109 -0.003228866 -0.004019210 -0.001918351 0.003227232 -0.005815972 0.028934434 0.006082385 -0.038377317 -0.028345643 0.004102711 0.003364712 0.027453835 0.014063254 0.025130253 0.000339410 -0.016163023 -0.006855018 0.003485738 0.009380496 0.003104849 -0.009618937 -0.007828000 0.009278771 0.013105201 -0.001311481 0.002861591 0.007800495 -0.003144955 0.004141615 -0.004836034 -0.004139168 0.007326184 0.013782760 -0.001444035 0.008257049 0.013568627 0.000265958 0.007166089 -0.006795403 0.001038830 -0.001522929 -0.006271057 -0.000107123 -0.001570190 0.003787854 -0.006707137 0.000854466 0.002997266 0.007274270 -0.001383326 -0.006282805 -0.000120161 -0.007017753 0.002135916 0.001162822 0.003129655 0.007640989 -0.000065762 0.010623581 0.011026775 0.001565138 -0.001633891 -0.003700637 -0.005165386 -0.001495326 0.010179870 0.006165532 0.000375062 -0.002034770 -0.004295083 0.004541100 -0.003570743 0.001943650 -0.005753025 0.004080521 -0.000602161 -0.007090437 -0.002986596 0.002369679 -0.003749228 -0.006960967 -0.000631691 0.001353106 0.006128926 0.002887233 0.005398266 0.001840079 -0.003727055 0.004999898 0.000038817 -0.004009051 -0.000514679 0.005397843 0.003501172 0.007395783 0.001564501 0.004094612 0.049409843 0.009585217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -752.451126653830 -752.451139512823 -0.000012858993 -752.451139434621 0.000000078202 -752.451139545180 -0.000000110559 -752.451139563439 -0.000000018259 -752.451139564978 -0.000000001539 -752.451139565065 -0.000000000086 -752.451139565081 -0.000000000017 -752.451139565 8 7.484646309781e+02 -4.319451735819e+03 1.533263967409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335024082. IVT= 175928 IEndB= 175928 NGot= 2818572288 MDV= 2489396635 LenX= 2489396635 LenY= 2489345118 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.744825 -13.986375 -9.979313 -9.929423 -9.920906 -9.918374 -9.917633 -9.917219 -9.914968 -9.913103 -9.910913 -9.910071 -9.905075 -9.901149 -9.890696 -9.890596 -9.888837 -9.866387 -0.939104 -0.840367 -0.787853 -0.730538 -0.714676 -0.696293 -0.681941 -0.677600 -0.638122 -0.610996 -0.579093 -0.559891 -0.555145 -0.548070 -0.524203 -0.488697 -0.484194 -0.454336 -0.433400 -0.424517 -0.413148 -0.407803 -0.400676 -0.395423 -0.389535 -0.382530 -0.379322 -0.374311 -0.364438 -0.360584 -0.352810 -0.347120 -0.341443 -0.337484 -0.324655 -0.317772 -0.309237 -0.305719 -0.300977 -0.297145 -0.293749 -0.286759 -0.278938 -0.271027 -0.266843 -0.234923 -0.225012 -0.194626 -0.162712 -0.090063 -0.045703 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1.029001 1.053049 1.063427 1.076158 1.098452 1.111905 1.114121 1.125470 1.131033 1.139980 1.149126 1.169689 1.170773 1.181245 1.204190 1.211869 1.241497 1.262241 1.281010 1.300573 1.325304 1.377561 1.401966 1.423965 1.467123 1.476838 1.585640 1.715895 22.325445 22.482698 22.513128 22.566995 22.568909 22.586824 22.595070 22.607979 22.641424 22.655584 22.673278 22.675457 22.684836 22.697133 22.715694 22.784763 31.558631 41.564090 29.116979 22.048951 15.955421 15.956526 15.957911 15.953737 15.953739 15.958216 15.958501 15.954564 15.954475 15.954228 15.956536 15.955933 15.958473 15.957785 15.957701 15.956447 2.609401 1.692597 1.500644 1.416393 1.528539 1.485064 1.616558 1.434085 1.490458 1.462561 1.488806 1.410296 1.486665 1.508554 1.442548 1.190743 1.299534 1.130947 1.254559 1.281358 1.187971 1.221446 1.112255 1.135350 1.282677 0.929901 1.203286 1.104907 1.387897 1.297990 1.387160 1.325321 1.304331 1.227167 1.297113 1.404322 1.314738 1.284656 1.141035 1.357911 1.374589 1.301426 1.139745 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2.972524 2.868787 2.948473 2.881131 3.045214 2.985322 3.059186 2.939363 2.916135 2.878755 2.644265 2.679751 2.713394 2.668768 2.690389 2.642727 2.720613 2.683331 2.679315 2.696698 2.752296 2.768199 2.832971 2.659849 2.732117 2.603509 2.738320 2.752551 2.729873 2.799155 2.811675 2.958932 2.901162 2.941915 4.057111 5.153828 57.410510 57.408743 57.415560 57.409204 57.408014 57.412525 57.401671 57.402564 57.387750 57.400204 57.383853 57.375499 57.393507 57.381362 57.398262 57.382054 80.072668 105.843190 7.484646309781D+02 PT7729.800S 2017-04-14T03:30:31.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.178906 -0.039046 -0.379526 -0.368812 -0.406389 -0.421234 -0.410454 -0.409446 -0.191740 -0.725743 0.031800 0.375528 -0.394599 -0.390270 -0.432270 -0.406704 0.462137 -0.812700 0.220091 0.174992 0.180534 0.217588 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74482 -13.98638 -9.97931 -9.92942 -9.92091 -9.91837 -9.91763 -9.91722 -9.91497 -9.91310 -9.91091 -9.91007 -9.90507 -9.90115 -9.89070 -9.89060 -9.88884 -9.86639 -0.93910 -0.84037 -0.78785 -0.73054 -0.71468 -0.69629 -0.68194 -0.67760 -0.63812 -0.61100 -0.57909 -0.55989 -0.55515 -0.54807 -0.52420 -0.48870 -0.48419 -0.45434 -0.43340 -0.42452 -0.41315 -0.40780 -0.40068 -0.39542 -0.38954 -0.38253 -0.37932 -0.37431 -0.36444 -0.36058 -0.35281 -0.34712 -0.34144 -0.33748 -0.32465 -0.31777 -0.30924 -0.30572 -0.30098 -0.29715 -0.29375 -0.28676 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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|41 H 1S|2S 1.13254 0.85915 0.97591 0.86433 1.30435 1.06528 0.99539 0.43285 0.27768 0.31053 1.15939 0.83088 0.82821 0.76380 0.93844 1.10479 0.96940 0.10225 0.26059 0.11738 1.17436 0.81421 0.73233 0.62513 0.84531 0.93030 0.84670 0.05904 0.21544 0.12409 1.17434 0.81419 0.73133 0.62834 0.90670 0.85180 0.86754 0.11922 0.13325 0.12146 1.17429 0.81423 0.72406 0.62283 0.87103 0.89708 0.89088 0.11258 0.14616 0.13691 1.17429 0.81423 0.72382 0.62557 0.85373 0.92130 0.88445 0.06341 0.18553 0.15186 1.17430 0.81428 0.72416 0.61345 0.89702 0.88479 0.87151 0.17546 0.14363 0.09988 1.17436 0.81413 0.73125 0.64805 0.81719 0.91268 0.89060 0.07158 0.18658 0.13143 1.17431 0.81397 0.72325 0.60650 0.85477 0.88413 0.88956 0.05117 0.05801 0.12671 1.17423 0.81430 0.72285 0.71056 0.91547 0.86811 0.92874 0.21250 0.14660 0.23960 1.17465 0.81367 0.78746 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.218002 -0.075127 -0.366908 -0.348172 -0.390054 -0.398171 -0.398501 -0.377828 -0.182373 -0.732947 0.092420 0.309464 -0.352552 -0.359337 -0.435357 -0.363385 0.440403 -0.806121 0.216473 0.168550 0.170654 0.197346 0.204909 0.193133 0.191078 0.205958 0.215331 0.189029 0.212915 0.222900 0.214283 0.235155 0.211453 0.239508 0.233352 0.277284 0.232511 0.233717 0.231720 0.226768 0.238520 0.00000 9.35207011e-02 1.60221029e+00 5.10723930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2377 4.0724 1.2981 4.2809 -94.1087 -115.5527 -110.1786 5.4360 2.3670 -0.9077 12.5047 -8.9394 -3.5652 5.4360 2.3670 -0.9077 98.9431 11.8989 16.4383 11.8898 24.1987 -5.4169 1.5859 -2.7828 23.8673 1.3614 -6614.2790 -1634.4228 -583.3877 37.4766 -86.4459 10.1625 -194.6562 -46.4888 -172.8082 -1424.2618 -1276.3134 -361.8425 -26.0962 11.7285 -6.8421 0 -752.4511396 4.453E-9 4.37E-6 9.296911,-6.6462458,-2.6506651,4.0415052,1.7598031,-0.6748463 C01 [X(C16H23N1O1)] 0.0935207 1.6022103 0.5107239 @ 0.000000450 0.000000917 -0.000006028 -0.000011323 0.000003623 0.000010825 -0.000003990 0.000000022 -0.000002296 -0.000002048 -0.000002038 -0.000001260 0.000001942 0.000001381 0.000003662 0.000000079 -0.000002398 -0.000000102 -0.000000819 0.000000487 0.000003424 0.000012021 0.000003427 -0.000015555 0.000011493 -0.000004721 -0.000002854 0.000002579 -0.000001991 -0.000004785 -0.000007795 0.000004627 0.000006794 0.000011280 0.000001688 -0.000002693 -0.000005695 -0.000004152 -0.000000275 -0.000003476 -0.000001279 0.000006520 0.000004038 0.000000840 -0.000000755 0.000000346 0.000001368 -0.000001883 -0.000012863 0.000010299 -0.000001347 -0.000006147 0.000011130 -0.000011119 -0.000000908 -0.000000792 0.000001782 -0.000000222 -0.000000707 0.000002704 0.000002184 0.000001630 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AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000005511 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H23NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24852.inp" -scrdir="/scratch/" chk=000005511-Freq.chk nprocshared=12 mem=21GB #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 000005511 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000371 0.000064 0.101289 0.027046 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.763420e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1285.2720056300 226 524 226 67 67 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 41 41 41 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 0 222.1772999999999 AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643662 0.000000 5.573360 1.486248 0.000000 5.506741 1.483995 2.455064 0.000000 6.925673 2.496790 1.542401 2.929561 0.000000 6.873509 2.499521 2.934134 1.542364 2.532237 0.000000 7.590502 2.948087 2.542158 2.540483 1.546044 1.545357 0.000000 3.290031 1.480200 2.469849 2.468452 3.829264 3.831177 4.363373 0.000000 2.438776 2.535478 3.820170 3.201601 4.967612 4.498019 5.384571 1.568551 0.000000 2.836303 3.065534 4.171820 3.982791 5.082375 4.928544 5.725478 2.558294 1.540501 0.000000 1.268805 3.850347 4.968406 4.470443 6.285963 5.890628 6.736989 2.518469 1.538809 2.551015 0.000000 2.404566 4.625793 5.765253 4.858190 7.088606 6.350855 7.291989 3.344576 2.632685 3.911202 1.505180 0.000000 3.708457 4.514130 5.710879 4.305006 6.894353 5.746598 6.798597 3.534669 3.055095 4.499180 2.576901 1.420509 0.000000 2.816955 5.951773 6.985334 6.242236 8.378217 7.751107 8.640750 4.585453 3.919515 5.026948 2.513824 1.422935 2.440844 0.000000 4.864203 5.754516 6.872147 5.352952 8.023503 6.725045 7.776060 4.839804 4.466138 5.899187 3.862160 2.459909 1.411044 2.813727 0.000000 4.221893 6.935082 7.958612 7.001344 9.324605 8.496570 9.424147 5.649043 5.092001 6.305777 3.817268 2.459999 2.817514 1.405075 2.435676 0.000000 5.096391 6.875939 7.933266 6.644002 9.190310 8.067362 9.059869 5.780587 5.339767 6.700611 4.372581 2.868461 2.464381 2.461266 1.418264 1.422631 0.000000 6.579786 8.229363 9.244284 7.858862 10.458752 9.216348 10.207758 7.204721 6.826164 8.197240 5.889533 4.385625 3.858324 3.850999 2.558045 2.555953 1.517264 0.000000 5.293914 2.111206 1.105732 3.398794 2.184503 3.930025 3.502578 2.645290 3.917799 4.016456 4.936444 5.924506 6.126695 7.042027 7.353421 8.127772 8.290115 9.660289 0.000000 5.900010 2.163238 1.123116 2.761000 2.182581 3.365535 2.830721 2.798888 4.319754 4.959663 5.251578 5.821375 5.666990 6.957407 6.679430 7.800748 7.700586 8.921106 1.795437 0.000000 5.824810 2.154994 2.753908 1.124286 3.361230 2.186484 2.832636 2.787887 3.745075 4.787170 4.747925 4.863118 4.149004 6.159492 4.997935 6.756527 6.277428 7.384194 3.750144 2.582782 0.000000 5.186404 2.118284 3.405431 1.106279 3.927203 2.177824 3.497335 2.655938 2.825570 3.686406 4.051628 4.320707 3.667080 5.731549 4.719163 6.450396 6.047040 7.262564 4.216251 3.763326 1.795455 0.000000 6.933786 2.765225 2.167336 3.341742 1.107176 2.815094 2.181529 4.096199 4.969116 4.756339 6.377975 7.339285 7.246953 8.650089 8.465339 9.688312 9.630576 10.959450 2.477668 3.090947 4.046238 4.154166 0.000000 7.673555 3.446779 2.176367 3.927923 1.107072 3.501710 2.197115 4.636156 5.891060 5.986381 7.120954 7.926640 7.772457 9.155946 8.863890 10.094402 9.985943 11.229419 2.523749 2.479473 4.172695 4.971463 1.788246 0.000000 7.590027 3.448225 3.930057 2.176759 3.501630 1.107224 2.196342 4.636137 5.199363 5.760148 6.510621 6.761660 5.949256 8.146359 6.749111 8.742323 8.142122 9.162156 4.972417 4.173608 2.484023 2.514154 3.838954 4.358172 0.000000 6.884807 2.773396 3.352580 2.168097 2.818652 1.107109 2.181532 4.103548 4.482747 4.589690 5.975736 6.600127 6.115482 8.020248 7.189552 8.860618 8.517561 9.727012 4.163585 4.055154 3.094629 2.472299 2.649445 3.840560 1.787807 0.000000 8.571514 3.944896 3.506484 3.504939 2.194488 2.193699 1.106377 5.398437 6.324657 6.517467 7.732647 8.318252 7.796924 9.686386 8.756929 10.469318 10.071247 11.194472 4.350005 3.844058 3.847597 4.343307 2.506680 2.559238 2.560116 2.504444 0.000000 7.904098 3.377092 2.829443 2.830124 2.181658 2.181338 1.110083 4.616179 5.797902 6.367876 7.009052 7.391887 6.800955 8.681184 7.640410 9.349016 8.901433 9.955230 3.842272 2.660201 2.664323 3.838770 3.094392 2.501442 2.499019 3.094271 1.781304 0.000000 3.565996 2.157495 2.940193 2.649147 4.337733 4.141163 4.656830 1.119029 2.215492 3.522103 2.666882 2.987586 2.962334 4.156260 4.105507 5.032376 5.036333 6.388668 3.275409 2.838996 2.507557 2.827999 4.826553 5.062602 4.767060 4.647358 5.747483 4.654247 0.000000 3.135410 2.108575 2.530851 3.389976 3.988308 4.601858 4.853695 1.106524 2.172877 2.725912 2.784998 3.820059 4.310073 4.856069 5.591943 6.019417 6.357918 7.799668 2.236919 2.860677 3.670758 3.717028 4.209500 4.612679 5.506435 4.825242 5.862231 5.106904 1.789087 0.000000 3.267865 2.734901 4.189121 2.863830 5.142431 4.103309 5.245907 2.181623 1.107000 2.169886 2.166573 2.741834 2.695564 4.126901 4.044740 5.106193 5.098452 6.513069 4.535397 4.664183 3.444305 2.145310 5.155277 6.156786 4.620874 4.071141 6.135085 5.662357 2.586686 3.075701 0.000000 2.531521 3.581009 4.400860 4.738084 5.416151 5.706650 6.292847 2.891072 2.183678 1.103607 2.729535 4.225199 5.063820 5.139718 6.448740 6.503955 7.091511 8.607838 3.970338 5.154482 5.453594 4.601463 5.087417 6.183326 6.616999 5.414972 7.100787 6.899981 3.842051 2.617245 3.085096 0.000000 3.106159 4.006605 5.203371 4.698844 6.007348 5.567257 6.525719 3.524377 2.197553 1.104813 2.893569 4.121858 4.723214 5.139628 6.057303 6.381914 6.799142 8.263548 5.098086 6.000435 5.539379 4.186975 5.597477 6.954723 6.292741 5.104950 7.250411 7.215316 4.382095 3.783789 2.471380 1.781991 0.000000 3.877682 2.632350 3.639506 3.557193 4.280211 4.214086 4.938094 2.700293 2.168784 1.103371 3.491208 4.763071 5.129763 5.979454 6.526799 7.208177 7.468851 8.941340 3.549601 4.584012 4.511002 3.415827 3.810218 5.208632 5.115179 3.738138 5.630251 5.704106 3.771108 2.919544 2.553865 1.801294 1.799473 0.000000 4.078697 3.741944 5.008659 3.319096 6.052217 4.704448 5.832315 3.057680 2.702159 4.140451 2.823294 2.189874 1.094848 3.442212 2.163647 3.912154 3.444791 4.720885 5.560024 5.032125 3.232947 2.612435 6.395888 6.979636 4.870998 5.078371 6.795014 5.879453 2.588252 4.019804 2.082107 4.867780 4.432228 4.565011 0.000000 2.444143 6.349505 7.304265 6.854777 8.737197 8.354921 9.169540 4.914169 4.203124 5.059628 2.670052 2.162479 3.423539 1.095208 3.908723 2.185128 3.460414 4.739473 7.196009 7.338342 6.857089 6.404078 8.939160 9.472379 8.855548 8.553526 10.214836 9.267601 4.640285 4.962941 4.624914 4.954577 5.145227 6.089159 4.337125 0.000000 5.835441 6.036385 7.128986 5.372512 8.142694 6.607077 7.689845 5.347328 5.097323 6.538956 4.746569 3.449058 2.172800 3.910282 1.096567 3.431455 2.175906 2.761746 7.747516 6.880772 4.915117 4.731542 8.638439 8.983316 6.454394 7.140119 8.613533 7.480274 4.575244 6.204542 4.511457 7.192934 6.704324 7.035584 2.480890 5.005231 0.000000 4.865136 7.947030 8.919797 8.072791 10.322552 9.577259 10.472463 6.613556 6.054668 7.184811 4.682891 3.450312 3.914503 2.169340 3.431140 1.096996 2.180174 2.756555 9.023134 8.735264 7.810832 7.540456 10.687195 11.059117 9.833477 9.939577 11.527642 10.378110 6.003533 6.882242 6.137958 7.282645 7.222292 8.136298 5.009147 2.518764 4.340017 0.000000 6.930240 8.780092 9.683097 8.511194 10.965035 9.911055 10.793827 7.680528 7.419218 8.797840 6.372488 4.901881 4.562569 4.157520 3.362795 2.799797 2.178374 1.105235 10.034822 9.277532 7.968461 8.012662 11.516199 11.665326 9.905340 10.473209 11.812401 10.478729 6.807897 8.159834 7.237701 9.098559 8.932076 9.574865 5.478112 4.903750 3.646089 2.665001 0.000000 7.226365 8.262410 9.247584 7.712140 10.365854 8.976587 9.964315 7.391138 7.134109 8.563559 6.395186 4.905390 4.083441 4.635849 2.677726 3.468220 2.180610 1.103310 9.775265 8.866434 7.148380 7.136467 10.923592 11.126914 8.802064 9.554143 10.910399 9.640782 6.519106 8.079539 6.707997 9.065554 8.673304 9.203884 4.752893 5.609149 2.428844 3.813842 1.787819 0.000000 6.988954 8.927917 10.034421 8.546879 11.226286 9.875344 10.961615 7.899496 7.331683 8.606457 6.357037 4.883389 4.439381 4.258483 3.207874 2.960487 2.174668 1.107172 10.437170 9.794215 8.167443 7.848501 11.655293 12.048397 9.798850 10.300808 11.923591 10.778466 7.176039 8.512188 6.962303 9.040084 8.534696 9.391377 5.301967 5.062472 3.399752 2.970850 1.778209 1.783663 0.000000 C16H23NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,10,7,5,6,15,16,13,14,3,4,8,17,9,12,11,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,13.3,15.3,16.3,18.1/rA:41O1NCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s1s9;s11;s12;s12;s13;s14;s15s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s13;s14;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7332256 0.1882510 0.1605694 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= 11935 NPrTT= 59787 LenC2= 10489 LenP2D= 33445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 7.45D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 221 221 221 221 221 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -752.077863291189 -752.208281505351 -0.130418214162 -752.325559167281 -0.117277661930 -749.609613068105 2.715946099176 -752.083517889857 -2.473904821753 -752.430352176252 -0.346834286395 -752.447966542008 -0.017614365756 -752.450622988035 -0.002656446027 -752.451107094340 -0.000484106305 -752.451112423674 -0.000005329334 -752.451130979394 -0.000018555720 -752.451131222547 -0.000000243153 -752.451131394037 -0.000000171490 -752.451131479013 -0.000000084976 -752.451131506749 -0.000000027736 -752.451131508914 -0.000000002164 -752.451131509029 -0.000000000116 -752.451131509069 -0.000000000040 -752.451131509 18 7.484645387206e+02 -4.319451213920e+03 1.533263538061e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335024462. IVT= 176308 IEndB= 176308 NGot= 2818572288 MDV= 2489396255 LenX= 2489396255 LenY= 2489344738 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= 25651 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334860126. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 3.49D+02 1.04D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 1.33D+02 2.44D+00. 123 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 3.21D-01 5.98D-02. 123 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 9.27D-05 6.90D-04. 61 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.51D-08 1.09D-05. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 1.54D-12 1.16D-07. 1 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 8.61D-16 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 557 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.574 16.097 190.158 9.226 -8.466 125.680 358.365 32.703 379.152 26.566 -31.885 214.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2622S 2017-04-14T03:34:31.000+02:00 -18.74483 -13.98638 -9.97932 -9.92944 -9.92090 -9.91839 -9.91766 -9.91722 -9.91496 -9.91312 -9.91093 -9.91009 -9.90508 -9.90116 -9.89069 -9.89059 -9.88883 -9.86639 -0.93911 -0.84036 -0.78786 -0.73053 -0.71468 -0.69629 -0.68195 -0.67760 -0.63813 -0.61099 -0.57910 -0.55989 -0.55515 -0.54807 -0.52421 -0.48869 -0.48420 -0.45433 -0.43339 -0.42453 -0.41315 -0.40781 -0.40067 -0.39542 -0.38954 -0.38254 -0.37933 -0.37431 -0.36444 -0.36058 -0.35281 -0.34713 -0.34145 -0.33749 -0.32466 -0.31778 -0.30925 -0.30573 -0.30098 -0.29715 -0.29375 -0.28676 -0.27893 -0.27103 -0.26684 -0.23493 -0.22502 -0.19463 -0.16271 -0.09007 -0.04571 -0.00458 0.06203 0.08747 0.08846 0.09248 0.09708 0.09901 0.10294 0.10551 0.11226 0.12424 0.12608 0.13389 0.13678 0.14379 0.14697 0.14771 0.15281 0.16041 0.16445 0.16781 0.17055 0.17537 0.18450 0.18698 0.19352 0.19543 0.19879 0.20050 0.20350 0.20647 0.21587 0.21974 0.22403 0.23282 0.23494 0.23978 0.24161 0.24775 0.25295 0.26037 0.27568 0.27808 0.28663 0.28940 0.29606 0.30476 0.30699 0.31434 0.32565 0.33657 0.33776 0.34312 0.35057 0.35643 0.35985 0.36660 0.36845 0.37275 0.38460 0.38587 0.38847 0.39710 0.40415 0.41056 0.41757 0.42555 0.43106 0.43448 0.44951 0.45648 0.46101 0.46551 0.47489 0.48493 0.49553 0.49993 0.50860 0.51587 0.53518 0.54059 0.54780 0.55997 0.58210 0.62049 0.62658 0.65697 0.66591 0.68269 0.70876 0.73359 0.74530 0.79102 0.80660 0.81282 0.82874 0.84780 0.86197 0.87874 0.89535 0.91000 0.91301 0.93210 0.94033 0.96013 0.97475 0.97973 0.98506 1.01235 1.01311 1.02034 1.02899 1.05298 1.06339 1.07615 1.09845 1.11190 1.11408 1.12547 1.13098 1.13998 1.14910 1.16968 1.17078 1.18125 1.20419 1.21186 1.24147 1.26223 1.28100 1.30055 1.32531 1.37757 1.40197 1.42397 1.46712 1.47686 1.58567 1.71591 22.32543 22.48270 22.51312 22.56698 22.56889 22.58683 22.59507 22.60798 22.64142 22.65559 22.67329 22.67547 22.68482 22.69713 22.71567 22.78474 31.55863 41.56409 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 41 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.217982 -0.074980 -0.367025 -0.348168 -0.389976 -0.398192 -0.398405 -0.377780 -0.182537 -0.732951 0.092467 0.309258 -0.352583 -0.359150 -0.435203 -0.363434 0.440457 -0.806150 0.216523 0.168533 0.170630 0.197327 0.204874 0.193109 0.191074 0.205952 0.215308 0.188973 0.212899 0.222913 0.214341 0.235178 0.211459 0.239502 0.233337 0.277197 0.232452 0.233708 0.231733 0.226777 0.238533 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.217982 -0.074980 0.018032 0.019789 0.008008 -0.001167 0.005876 0.058032 0.031805 -0.046812 0.092467 0.309258 -0.119246 -0.081952 -0.202750 -0.129726 0.440457 -0.109107 0.00000 -1.29284327e-01 -1.67942427e+00 -1.61657897e-03 2.40573826e+02 1.60967284e+01 1.90157635e+02 9.22618722e+00 -8.46613674e+00 1.25680417e+02 -13.0697 -4.8074 -0.0007 -0.0006 0.0003 3.5231 12.1063 21.0717 23.8260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.1389 20.7040 23.6848 43.3201 51.9970 91.9453 105.2839 124.0315 166.1263 189.7055 199.5071 229.9509 259.4696 279.8315 299.8579 308.8050 342.9187 349.5562 379.4615 405.5339 406.0665 435.0819 447.2005 482.2286 503.4047 546.2245 594.2612 634.4795 681.4355 721.9733 735.7842 776.0627 800.8229 804.3377 831.7886 850.7440 855.0437 864.0021 873.9688 888.7127 932.5344 956.7322 961.0032 965.3974 988.7684 995.8258 1002.0047 1012.5312 1042.1495 1046.7696 1047.7957 1069.8079 1100.1839 1107.7877 1119.4772 1122.8301 1129.4954 1149.7173 1155.8010 1186.3172 1199.1485 1221.5902 1232.5624 1257.3016 1262.7857 1268.4896 1284.7162 1291.1476 1308.0079 1324.2626 1334.6798 1339.9682 1345.0044 1349.8700 1359.4693 1371.7224 1373.4772 1386.8769 1395.9529 1410.2139 1450.8254 1459.7695 1460.3450 1463.8858 1468.0223 1469.7845 1472.1643 1473.1030 1477.0348 1481.3501 1500.1768 1557.6256 1589.2909 1620.6657 2811.6210 2826.1195 2862.8450 2965.8754 2977.4487 2985.1358 2986.2978 2989.9217 2997.7733 3018.7313 3025.7120 3030.2526 3035.3646 3046.2896 3055.1578 3057.2935 3087.8685 3087.8786 3101.5587 3123.1962 3125.1450 3153.0012 3157.9662 1.0347 3.3180 3.7970 3.4737 3.6824 4.3262 3.1598 4.2737 3.9334 2.5747 1.0738 1.8351 3.6724 3.2650 3.5000 2.6735 2.5540 3.2859 1.8859 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