Gaussian 09 GINC-KIMIK2028 CBGUSER 000206634 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24219.inp" -scrdir="/scratch/" chk=000206634.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 000206634 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 12 17 12 5 6 11 7 8 12 7 21 22 8 23 24 25 26 27 28 10 13 14 15 16 18 29 30 31 32 33 34 35 36 37 38 39 40 17 41 19 20 42 20 43 44 1.3985 1.402 1.2101 1.5011 1.501 1.4929 1.4907 1.4941 1.4066 1.5416 1.1114 1.1117 1.5414 1.1121 1.1114 1.1155 1.1132 1.1138 1.115 1.5333 1.5402 1.5414 1.541 1.4073 1.4015 1.1 1.1024 1.1024 1.0956 1.0949 1.0953 1.0951 1.0944 1.096 1.0943 1.0953 1.0971 1.391 1.0942 1.405 1.4013 1.0879 1.3927 1.085 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 12 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 10 10 10 13 13 14 9 9 16 3 3 3 29 29 30 1 1 2 9 9 9 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 17 1 1 16 10 10 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 6 11 11 8 12 12 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 13 14 15 14 15 15 16 18 18 29 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 16 19 19 20 42 42 20 43 43 19 44 44 122.881 110.4718 110.3283 110.2932 112.1039 119.7729 115.5004 109.1989 113.387 107.9809 110.0432 109.2082 106.9143 109.4173 107.9364 113.3246 109.109 110.0952 106.836 111.6844 106.8173 109.8887 110.2283 110.6093 107.4561 111.7639 109.7072 106.7564 110.5591 110.3786 107.518 112.2406 107.6529 109.3895 109.1015 108.2773 110.1766 118.6099 122.3711 119.0055 115.1348 108.9643 108.9469 108.3514 108.3584 106.7668 124.2357 108.923 126.6449 110.9002 111.9014 111.5051 106.9984 107.2011 108.1015 111.3733 111.2863 111.6278 107.6971 107.2919 107.3444 111.3536 111.288 111.9316 107.7474 107.1405 107.1406 118.8402 120.4963 120.66 125.405 111.5556 123.0246 120.8904 120.558 118.5516 117.3321 120.4834 122.184 120.9039 119.5622 119.5339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 17 17 12 12 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 13 13 14 14 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 9 9 18 18 9 9 16 16 10 10 41 41 1 1 16 16 10 10 42 42 17 17 43 43 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 17 17 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 2 4 16 19 7 21 22 7 21 22 8 23 24 8 23 24 29 30 31 29 30 31 5 25 26 5 25 26 6 27 28 6 27 28 1 2 1 2 4 25 26 4 25 26 4 25 26 4 27 28 4 27 28 4 27 28 16 18 16 18 16 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 17 41 17 41 20 42 20 42 1 19 1 19 20 43 20 43 19 44 19 44 18 44 18 44 9.2505 -165.946 8.9408 -172.4272 60.2322 -62.86 178.8706 -177.5526 59.3551 -58.9143 -59.9195 -178.5358 63.3591 177.8448 59.2284 -58.8767 -61.1075 176.9574 60.8234 61.2127 -60.7224 -176.8564 53.4678 -67.1229 176.6073 -86.6776 152.7317 36.4619 -53.0738 -176.075 67.7089 88.8807 -34.1205 -150.3367 -17.6579 167.2919 -156.5237 28.4261 -56.5881 61.9891 -179.3172 68.4732 -172.9496 -54.256 -174.4582 -55.8809 62.8127 55.8204 178.3362 -62.83 173.7056 -63.7786 55.0552 -69.3488 53.167 172.0008 -169.3354 12.0172 70.5887 -108.0587 -49.129 132.2236 178.3929 -62.2141 59.0062 -62.3764 57.0166 178.2369 57.5433 176.9362 -61.8434 59.3873 179.5736 -60.5158 -62.6554 57.5309 177.4415 178.6039 -61.2098 58.7008 -178.0765 -57.8386 62.0199 -55.4735 64.7644 -175.3771 63.7702 -175.9919 -56.1333 -179.2734 1.4007 -0.5796 -179.9056 179.2789 -0.612 0.6366 -179.2543 178.5958 0.1133 -2.0794 179.4381 -178.3654 1.3778 0.3047 -179.9521 -0.2141 179.8037 179.6789 -0.3032 -0.2526 179.7296 -179.9911 -0.0089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 264 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 12132 LenP2D= 38124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.02D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00234 0.00236 0.00334 0.00463 0.00484 0.00629 0.00733 0.01028 0.01559 0.01592 0.01647 0.01678 0.01818 0.02013 0.02057 0.02086 0.02090 0.02113 0.02137 0.02143 0.02424 0.02618 0.03931 0.04464 0.04619 0.05019 0.05184 0.05280 0.05335 0.05381 0.05394 0.05426 0.05518 0.05538 0.05555 0.05595 0.05954 0.06068 0.06834 0.06955 0.07283 0.07726 0.08485 0.08694 0.08829 0.08904 0.08926 0.09802 0.12550 0.14745 0.14807 0.15463 0.15727 0.15896 0.15986 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16017 0.16025 0.16087 0.16093 0.16286 0.16567 0.17782 0.21246 0.22005 0.23524 0.23706 0.24661 0.24918 0.25019 0.25117 0.27116 0.27161 0.28283 0.28418 0.28451 0.29107 0.29331 0.30330 0.30813 0.31888 0.31985 0.32059 0.32133 0.32328 0.32396 0.32436 0.32452 0.32534 0.32994 0.33348 0.33419 0.33489 0.33677 0.34109 0.34153 0.34192 0.34216 0.34231 0.34245 0.34280 0.34299 0.34331 0.34482 0.34842 0.35065 0.35370 0.38987 0.41398 0.41887 0.44794 0.45163 0.45701 0.45985 0.47170 0.48879 0.61841 0.84764 RFO step: Lambda=-8.20107263D-08. 1 2 0.00087611 0.00000054 0.00000112 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A79 A80 A81 A82 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 D113 2.68681 2.69914 2.38005 2.80138 2.80269 2.78820 2.79214 2.79253 2.60284 2.91488 2.11851 2.09002 2.91143 2.08963 2.11741 2.09439 2.07561 2.08115 2.09362 2.92626 2.92935 2.94515 2.94646 2.68849 2.67761 2.11530 2.08763 2.08774 2.08902 2.08998 2.08947 2.08926 2.09087 2.08691 2.09111 2.08945 2.08669 2.66285 2.06092 2.67071 2.67458 2.06622 2.65985 2.06735 2.07069 2.15715 1.93594 1.96436 1.96439 1.99807 2.19960 2.08542 1.92807 1.94977 1.89762 1.90202 1.90256 1.88275 1.92557 1.89822 1.94973 1.90401 1.90214 1.88324 1.91808 1.89817 1.90838 1.89867 1.93651 1.90354 1.91896 1.89146 1.90160 1.94088 1.90505 1.90544 1.96116 1.91191 1.90411 1.88824 1.89094 1.90677 2.07003 2.14318 2.06994 1.98020 1.91304 1.91374 1.88503 1.88497 1.88427 2.18127 1.91575 2.18616 1.91059 1.95028 1.95158 1.87883 1.87714 1.89256 1.93477 1.92140 1.95010 1.89036 1.88310 1.88215 1.92224 1.93385 1.94889 1.88998 1.88626 1.88074 2.09379 2.10949 2.07964 2.18280 1.97914 2.12022 2.10735 2.09953 2.07630 2.06875 2.08593 2.12851 2.10630 2.09161 2.08527 0.05290 -3.09296 0.32568 -2.86417 1.02941 -1.09091 3.11647 -3.03534 1.12752 -0.94828 -1.03156 -3.11927 1.08715 3.03320 0.94550 -1.13127 -1.10010 3.07447 1.00894 1.10310 -1.00551 -3.07104 0.93737 -1.13934 3.06691 -2.18894 2.01754 -0.05940 -0.94129 -3.06598 1.14579 2.18610 0.06141 -2.01001 -0.00627 3.13104 -3.13188 0.00543 -0.95711 1.11929 -3.06984 1.19123 -3.01555 -0.92149 -3.04118 -0.96478 1.12928 0.96258 3.05752 -1.12240 3.04677 -1.14146 0.96180 -1.18417 0.91078 3.01404 3.11489 -0.03410 1.01559 -2.13340 -1.07090 2.06329 -3.14048 -1.06081 1.06432 -1.02754 1.05213 -3.10592 1.03770 3.11737 -1.04068 1.05771 -3.13423 -1.04338 -1.08550 1.00575 3.09659 -3.14062 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-0.00001 -0.00007 0.00013 0.00002 -0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 -0.00014 0.00018 -0.00004 0.00003 0.00002 -0.00005 -0.00008 0.00005 0.00003 -0.00001 0.00005 0.00001 -0.00003 -0.00004 0.00002 -0.00002 -0.00002 0.00010 -0.00001 0.00000 -0.00005 -0.00003 0.00005 -0.00002 -0.00010 0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00020 0.00054 0.00070 0.00023 0.00017 0.00019 -0.00038 -0.00045 -0.00042 -0.00015 -0.00019 -0.00016 0.00045 0.00040 0.00043 0.00031 0.00034 0.00031 -0.00025 -0.00021 -0.00024 0.00011 0.00012 0.00012 -0.00048 -0.00047 -0.00047 -0.00002 -0.00002 0.00002 0.00053 0.00053 0.00057 0.00002 0.00023 -0.00059 -0.00038 -0.00023 -0.00020 -0.00016 -0.00023 -0.00020 -0.00016 -0.00008 -0.00005 -0.00001 0.00005 -0.00007 0.00003 -0.00008 -0.00019 -0.00009 0.00010 -0.00002 0.00009 0.00080 0.00005 0.00082 0.00007 0.00078 0.00004 -0.00151 -0.00158 -0.00156 -0.00159 -0.00165 -0.00163 -0.00162 -0.00169 -0.00167 -0.00077 -0.00078 -0.00072 -0.00074 -0.00074 -0.00068 -0.00066 -0.00066 -0.00061 -0.00021 -0.00024 -0.00026 -0.00019 -0.00022 -0.00024 -0.00020 -0.00024 -0.00026 -0.00020 -0.00001 0.00052 0.00071 0.00036 -0.00004 -0.00039 -0.00079 -0.00012 -0.00029 -0.00031 -0.00048 -0.00022 -0.00007 -0.00007 0.00008 0.00003 0.00001 0.00042 0.00041 0.00021 0.00022 0.00005 0.00006 2.68667 2.69922 2.38010 2.80164 2.80296 2.78837 2.79216 2.79256 2.60273 2.91479 2.11846 2.09003 2.91133 2.08963 2.11735 2.09440 2.07561 2.08117 2.09362 2.92623 2.92932 2.94521 2.94641 2.68845 2.67760 2.11528 2.08761 2.08773 2.08899 2.08996 2.08943 2.08923 2.09084 2.08687 2.09108 2.08942 2.08668 2.66282 2.06093 2.67068 2.67455 2.06621 2.65987 2.06733 2.07068 2.15697 1.93582 1.96414 1.96414 1.99806 2.19963 2.08540 1.92795 1.94976 1.89751 1.90214 1.90264 1.88279 1.92550 1.89809 1.94970 1.90415 1.90218 1.88330 1.91807 1.89821 1.90831 1.89865 1.93656 1.90355 1.91899 1.89132 1.90158 1.94094 1.90507 1.90548 1.96115 1.91185 1.90424 1.88827 1.89086 1.90677 2.07003 2.14319 2.06994 1.98019 1.91301 1.91375 1.88502 1.88497 1.88430 2.18113 1.91593 2.18612 1.91062 1.95030 1.95153 1.87875 1.87719 1.89259 1.93476 1.92145 1.95011 1.89034 1.88305 1.88216 1.92222 1.93383 1.94898 1.88997 1.88626 1.88069 2.09376 2.10954 2.07962 2.18269 1.97919 2.12029 2.10737 2.09952 2.07630 2.06870 2.08598 2.12851 2.10630 2.09161 2.08528 0.05289 -3.09276 0.32622 -2.86347 1.02964 -1.09075 3.11666 -3.03572 1.12708 -0.94870 -1.03171 -3.11945 1.08699 3.03365 0.94590 -1.13083 -1.09980 3.07481 1.00925 1.10286 -1.00573 -3.07128 0.93748 -1.13922 3.06703 -2.18942 2.01706 -0.05986 -0.94131 -3.06600 1.14581 2.18663 0.06194 -2.00944 -0.00625 3.13128 -3.13247 0.00505 -0.95734 1.11909 -3.07000 1.19100 -3.01575 -0.92166 -3.04126 -0.96483 1.12927 0.96262 3.05746 -1.12237 3.04670 -1.14165 0.96171 -1.18407 0.91076 3.01412 3.11569 -0.03405 1.01641 -2.13333 -1.07012 2.06333 3.14119 -1.06240 1.06276 -1.02913 1.05047 -3.10755 1.03608 3.11568 -1.04235 1.05694 -3.13501 -1.04410 -1.08624 1.00500 3.09590 -3.14128 -1.05004 1.04086 3.11555 -1.07695 1.01971 -1.02752 1.06317 -3.12336 1.02589 3.11658 -1.06995 3.12871 0.01195 -0.00509 -3.12185 -3.13131 0.00935 0.00214 -3.14038 3.09455 0.00472 -0.07145 3.12190 -3.09665 0.04283 -0.00122 3.13827 0.00132 -3.14118 -3.13935 0.00133 -0.00180 3.14070 -3.14123 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.003537 0.000876 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.688840e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 12 17 12 5 6 11 7 8 12 7 21 22 8 23 24 25 26 27 28 10 13 14 15 16 18 29 30 31 32 33 34 35 36 37 38 39 40 17 41 19 20 42 20 43 44 1.4218 1.4283 1.2595 1.4824 1.4831 1.4755 1.4775 1.4777 1.3774 1.5425 1.1211 1.106 1.5407 1.1058 1.1205 1.1083 1.0984 1.1013 1.1079 1.5485 1.5501 1.5585 1.5592 1.4227 1.4169 1.1194 1.1047 1.1048 1.1055 1.106 1.1057 1.1056 1.1064 1.1043 1.1066 1.1057 1.1042 1.4091 1.0906 1.4133 1.4153 1.0934 1.4075 1.094 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 12 5 5 6 7 7 8 3 3 3 7 7 21 3 3 3 8 8 23 4 4 4 5 5 25 4 4 4 6 6 27 10 10 10 13 13 14 9 9 16 3 3 3 29 29 30 1 1 2 9 9 9 32 32 33 9 9 9 35 35 36 9 9 9 38 38 39 10 10 17 1 1 16 10 10 20 17 17 20 18 18 19 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 6 11 11 8 12 12 7 21 22 21 22 22 8 23 24 23 24 24 5 25 26 25 26 26 6 27 28 27 28 28 13 14 15 14 15 15 16 18 18 29 30 31 30 31 31 2 4 4 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 16 19 19 20 42 42 20 43 43 19 44 44 123.5957 110.9214 112.5496 112.5512 114.4808 126.0279 119.4856 110.4704 111.7134 108.7254 108.9776 109.0087 107.8739 110.3269 108.7601 111.7112 109.0917 108.9848 107.9015 109.898 108.7574 109.3423 108.7857 110.9537 109.0649 109.9485 108.3727 108.9535 111.2045 109.1511 109.1737 112.3662 109.5444 109.0977 108.1884 108.3429 109.2502 118.6042 122.7955 118.599 113.4569 109.609 109.6494 108.0042 108.0008 107.9607 124.9774 109.7642 125.258 109.4689 111.7429 111.8174 107.6493 107.5525 108.4356 110.8541 110.0882 111.7325 108.3098 107.8934 107.839 110.1363 110.8017 111.6631 108.2877 108.0745 107.7587 119.9655 120.8651 119.1545 125.0651 113.3964 121.4797 120.7422 120.2944 118.9634 118.5305 119.515 121.9544 120.6823 119.8403 119.4774 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 17 17 12 12 6 6 6 11 11 11 5 5 5 11 11 11 5 5 5 6 6 6 8 8 8 12 12 12 7 7 7 12 12 12 7 7 8 8 3 3 3 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 13 13 14 14 15 15 10 10 10 14 14 14 15 15 15 10 10 10 13 13 13 15 15 15 10 10 10 13 13 13 14 14 14 9 9 18 18 9 9 16 16 10 10 41 41 1 1 16 16 10 10 42 42 17 17 43 1 1 1 1 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 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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-0.3591 179.3955 -179.4435 0.3112 -54.8384 64.1307 -175.8887 68.2526 -172.7782 -52.7977 -174.247 -55.2778 64.7027 55.1515 175.1832 -64.3089 174.5673 -65.401 55.1068 -67.848 52.1837 172.6915 178.4702 -1.9537 58.1889 -122.2349 -61.3581 118.218 180.0636 -60.7802 60.9813 -58.8738 60.2824 -177.9561 59.4557 178.6119 -59.6265 60.6023 -179.5781 -59.7815 -62.1947 57.625 177.4215 -179.9444 -60.1248 59.6718 178.5198 -61.6904 58.44 -58.862 60.9278 -178.9419 58.7907 178.5804 -61.2892 179.2731 0.6849 -0.3211 -178.9093 -179.4316 0.5384 0.1446 -179.8854 177.3116 0.287 -4.0761 178.8994 -177.4124 2.458 -0.0657 179.8047 0.0744 -179.9771 -179.8959 0.0526 -0.1151 179.9362 -179.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307472 0.000000 4.435667 4.645290 0.000000 2.282595 2.339775 2.907482 0.000000 3.402991 4.321544 1.501074 2.509412 0.000000 4.217387 3.686215 1.501043 2.513211 2.466258 0.000000 2.631363 3.646877 2.480259 1.490750 1.541597 2.912091 0.000000 3.620579 2.853550 2.483427 1.494137 2.912979 1.541400 2.476096 0.000000 5.010671 4.820911 9.097680 6.713912 8.301119 8.366888 7.570123 7.633926 0.000000 3.734763 4.138296 7.991226 5.699136 7.048282 7.450309 6.351727 6.788523 1.533272 0.000000 5.531838 5.765305 1.492865 4.309632 2.457406 2.456856 3.812543 3.814342 10.049950 8.931224 0.000000 1.398535 1.210084 3.889434 1.406577 3.309233 3.274970 2.506638 2.453664 5.359976 4.374079 5.099704 0.000000 6.271119 6.291981 10.413840 8.135800 9.540569 9.745182 8.885131 9.096652 1.540152 2.551589 11.283908 6.774170 0.000000 5.398600 5.063080 9.491448 6.836702 8.735860 8.727117 7.771801 7.754315 1.541434 2.482009 10.602635 5.611167 2.510351 0.000000 5.248658 4.468401 8.841614 6.654456 8.258861 7.923159 7.683282 7.310680 1.541035 2.508899 9.699681 5.275453 2.497109 2.527733 0.000000 2.481993 2.784281 6.667737 4.309313 5.798453 6.091353 5.056736 5.383218 2.529372 1.407261 7.678596 2.972888 3.847675 3.103376 2.946284 0.000000 1.402018 2.851364 5.765664 3.610919 4.702588 5.467313 4.009977 4.880241 3.806101 2.409102 6.758112 2.459786 4.953673 4.355644 4.267986 1.391009 0.000000 4.153213 5.153972 8.444695 6.350010 7.321629 8.125892 6.710696 7.575463 2.572209 1.401525 9.301555 5.124928 2.889602 3.493593 3.693294 2.420202 2.757867 0.000000 2.321051 4.209355 6.374141 4.577133 5.099575 6.355722 4.559659 5.929549 4.369031 2.836100 7.231847 3.646760 5.172686 5.038944 5.087311 2.457509 1.405038 2.430573 0.000000 3.606610 5.179835 7.732524 5.882045 6.471449 7.649590 5.945480 7.207603 3.858983 2.438110 8.538010 4.833249 4.285813 4.659935 4.828156 2.803480 2.389672 1.401274 1.392670 0.000000 3.049544 4.086170 2.193853 2.839908 1.111439 2.792245 2.187754 3.369783 7.713595 6.440201 2.756884 3.159175 8.869404 8.322161 7.632498 5.273648 4.174824 6.652240 4.492548 5.805493 0.000000 4.159079 5.366391 2.125914 3.458150 1.111741 3.417971 2.177202 3.904039 9.111868 7.777781 2.670673 4.290868 10.287358 9.552039 9.176203 6.599726 5.389913 7.889957 5.544005 6.893533 1.786128 0.000000 5.287374 4.478869 2.125595 3.460872 3.417893 1.112130 3.899822 2.176032 9.215464 8.397565 2.672055 4.245008 10.612881 9.538204 8.654326 7.038850 6.512645 9.143744 7.447183 8.724156 3.804077 4.235515 0.000000 4.007803 3.356417 2.193058 2.851353 2.795307 1.111431 3.378060 2.188243 7.797760 6.919273 2.751528 3.129378 9.113806 8.320606 7.245510 5.626978 5.089598 7.600946 5.983149 7.194467 2.663927 3.804392 1.785530 0.000000 3.589009 4.420749 2.751774 2.104488 2.193169 3.326901 1.115485 2.747945 8.408150 7.230153 4.119060 3.355320 9.754604 8.454799 8.562474 5.934535 4.936907 7.601272 5.466585 6.833086 3.111717 2.494612 4.116372 4.058813 0.000000 2.211619 3.877858 3.455438 2.142613 2.196358 3.920264 1.113242 3.437821 7.127381 5.803038 4.642879 2.669250 8.353715 7.340706 7.444120 4.626580 3.430364 5.983038 3.732797 5.101869 2.502230 2.544541 4.956847 4.206195 1.796840 0.000000 3.937989 2.469311 3.457642 2.143645 3.916237 2.195931 3.435809 1.113756 7.236229 6.593466 4.642785 2.575671 8.729727 7.302945 6.757459 5.215773 5.004012 7.549305 6.215604 7.386304 4.188594 4.956678 2.549064 2.495652 3.757771 4.269564 0.000000 4.385709 3.768206 2.764750 2.106271 3.338867 2.194585 2.752619 1.115033 8.461563 7.623262 4.130865 3.312013 9.947854 8.431137 8.214099 6.218727 5.684008 8.392785 6.682633 7.984215 4.061247 4.135264 2.489947 3.112234 2.552527 3.759692 1.797602 0.000000 5.454558 5.686203 2.198531 4.607994 2.788640 2.788767 4.224856 4.224597 9.694420 8.592064 1.099967 5.113921 10.848822 10.391608 9.277576 7.419202 6.539506 8.925284 6.963183 8.191001 2.631227 3.096782 3.101002 2.626007 4.765792 4.923571 4.918324 4.774425 0.000000 6.372860 6.287587 2.124516 4.908314 3.410020 2.694152 4.599908 4.098702 10.752206 9.721992 1.102393 5.756964 12.027757 11.262091 10.292646 8.436143 7.616197 10.190773 8.197205 9.502227 3.779537 3.661321 2.431261 3.087014 4.766331 5.534401 4.805744 4.279906 1.785709 0.000000 6.014175 6.572282 2.124277 4.907344 2.695390 3.409417 4.096519 4.602742 10.716699 9.505567 1.102370 5.771741 11.910672 11.267981 10.481445 8.287746 7.241558 9.744702 7.542154 8.852903 3.095340 2.430809 3.661317 3.775474 4.269234 4.802842 5.535687 4.781214 1.785769 1.769641 0.000000 7.157928 6.912298 11.207996 8.888379 10.417911 10.438277 9.742006 9.755107 2.185502 3.503239 12.086763 7.523101 1.095628 2.778133 2.722158 4.686937 5.894744 3.978477 6.222941 5.377043 9.763549 11.212464 11.246165 9.794403 10.590141 9.270536 9.286581 10.596527 11.648628 12.776928 12.766206 0.000000 6.528488 6.840972 10.834882 8.487031 9.854564 10.275529 9.120721 9.567509 2.197501 2.845587 11.749680 7.181516 1.094934 2.749492 3.472198 4.215815 5.167390 2.788770 5.174618 4.126807 9.220728 10.523351 11.194426 9.711691 9.944234 8.479580 9.282844 10.361985 11.358864 12.546887 12.303367 1.760880 0.000000 6.388593 6.513836 10.392364 8.341758 9.505090 9.767273 9.014958 9.283045 2.192814 2.814885 11.137148 6.959167 1.095264 3.480001 2.766360 4.093047 5.058974 2.893450 5.137575 4.184753 8.733363 10.224766 10.642503 9.047111 9.957521 8.484684 8.960794 10.203421 10.608315 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13223 0.85943 0.93887 0.88701 1.06508 1.23730 1.17149 0.26818 0.42121 0.34088 1.13241 0.85927 0.96837 0.83501 1.21835 1.06966 1.13891 0.37588 0.28279 0.35721 1.15954 0.83075 0.84274 0.76484 0.98074 1.00565 0.98223 0.15261 0.18710 0.16313 1.15931 0.83094 0.82959 0.73045 0.94255 1.02395 1.07630 0.08661 0.18432 0.27026 1.17435 0.81420 0.73331 0.61741 0.85979 0.88852 0.87821 0.13996 0.14456 0.12699 1.17435 0.81420 0.73300 0.61915 0.90357 0.85696 0.86623 0.17469 0.13046 0.09934 1.17432 0.81417 0.73139 0.65184 0.92143 0.85635 0.85368 0.13151 0.13766 0.12114 1.17432 0.81418 0.73047 0.65414 0.85550 0.88687 0.88828 0.10867 0.15558 0.13789 1.17434 0.81394 0.72663 0.49868 0.86150 0.86073 0.86288 0.02287 0.02089 0.00024 1.17441 0.81381 0.75603 0.41386 0.90575 0.80651 0.86973 -0.21358 0.08366 -0.14389 1.17429 0.81430 0.73577 0.68154 0.88412 0.91618 0.88104 0.16696 0.19853 0.16934 1.17443 0.81425 0.79712 0.15051 0.86830 0.83020 0.80347 0.05750 0.11291 0.14543 1.17423 0.81422 0.72513 0.70863 0.88342 0.92250 0.91467 0.17957 0.22541 0.21441 1.17425 0.81423 0.72721 0.69266 0.92715 0.91220 0.87706 0.22549 0.20589 0.16203 1.17424 0.81424 0.72641 0.69837 0.92175 0.87226 0.92442 0.19668 0.14582 0.24830 1.17426 0.81391 0.74436 0.56504 0.91184 0.84353 0.90771 0.05600 0.21381 0.26857 1.17442 0.81387 0.77383 0.30226 0.75196 0.88595 0.91415 -0.02280 0.09757 -0.03211 1.17432 0.81400 0.74732 0.56675 0.93667 0.82638 0.87946 0.19224 0.17034 0.14009 1.17431 0.81405 0.74852 0.55742 0.93478 0.83758 0.87378 0.12376 0.22251 0.15703 1.17438 0.81408 0.75420 0.51501 0.91585 0.81900 0.88813 -0.03909 0.19412 0.17989 0.51214 0.27829 0.51225 0.27165 0.51179 0.26986 0.51245 0.27841 0.50873 0.26658 0.50479 0.25329 0.50465 0.25005 0.50913 0.25992 0.51535 0.28349 0.51379 0.25935 0.51384 0.25945 0.51515 0.26358 0.51694 0.27049 0.51504 0.26152 0.51495 0.26167 0.51575 0.27154 0.51593 0.25320 0.51571 0.27275 0.51441 0.26012 0.51614 0.25733 0.50584 0.19826 0.52116 0.23171 0.51651 0.22624 0.51963 0.25434 1.4003 0.2050 -1.4889 2.0542 -105.3759 -120.7770 -118.6203 -1.7118 -2.4363 -2.9784 9.5485 -5.8526 -3.6959 -1.7118 -2.4363 -2.9784 -5.7996 90.6223 -0.4037 8.1460 -4.9065 -12.8811 4.8587 38.4783 -3.5526 1.8252 -8883.0817 -1001.9620 -1145.0491 -436.6723 -88.8772 -285.8722 197.9220 25.8911 165.1078 -1620.4834 -1616.4457 -343.0590 3.4999 -4.5579 -113.5450 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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379254 0.000000 4.858569 4.941389 0.000000 2.289777 2.342265 2.865266 0.000000 3.907586 4.659044 1.482428 2.472595 0.000000 4.610591 4.010288 1.483120 2.472020 2.442833 0.000000 2.730968 3.712773 2.485200 1.477535 1.542486 2.907603 0.000000 3.684030 2.843486 2.482094 1.477744 2.905300 1.540664 2.485238 0.000000 5.073099 4.915696 9.602525 6.805299 8.894751 8.872658 7.709904 7.688082 0.000000 3.796033 4.243533 8.532510 5.786431 7.673712 7.973421 6.507133 6.867949 1.548508 0.000000 6.147904 6.232091 1.475451 4.278411 2.460100 2.460700 3.815395 3.812612 10.893492 9.802316 0.000000 1.421801 1.259471 4.163379 1.377366 3.623270 3.567756 2.544458 2.466683 5.449188 4.462964 5.508786 0.000000 6.359341 6.432190 11.025102 8.246462 10.228394 10.349622 9.052551 9.195824 1.550147 2.574426 12.294935 6.895189 0.000000 5.372972 4.992649 9.692730 6.836920 9.103627 8.942721 7.784183 7.595705 1.558508 2.538020 11.069957 5.573034 2.517961 0.000000 5.412819 4.692894 9.517878 6.851904 8.962405 8.606253 7.940336 7.533242 1.559199 2.531577 10.724543 5.488851 2.520977 2.542120 0.000000 2.517603 2.890998 7.152422 4.377881 6.362766 6.576729 5.179323 5.448340 2.555652 1.422688 8.450066 3.048399 3.891595 3.057986 3.077830 0.000000 1.428323 2.938950 6.262210 3.653421 5.281531 5.928964 4.141809 4.957136 3.857745 2.452001 7.516717 2.511775 5.025379 4.376955 4.378774 1.409120 0.000000 4.227878 5.262691 9.044705 6.444091 8.002604 8.671848 6.901544 7.683984 2.604310 1.416930 10.249873 5.218436 2.916283 3.673223 3.638134 2.441641 2.804870 0.000000 2.374998 4.294773 6.951847 4.637979 5.759502 6.847089 4.750650 6.046188 4.405780 2.857868 8.098230 3.707742 5.223502 5.133067 5.112373 2.462289 1.413280 2.453032 0.000000 3.677416 5.281422 8.345635 5.964287 7.161111 8.179064 6.149420 7.331669 3.900785 2.461925 9.482303 4.915118 4.330517 4.832359 4.796959 2.821609 2.424611 1.415325 1.407534 0.000000 3.811350 4.601376 2.164272 2.787550 1.121068 2.749718 2.181913 3.342638 8.660259 7.412263 2.791147 3.635218 9.943952 9.054813 8.629015 6.167389 5.060776 7.668864 5.441054 6.800283 0.000000 4.607605 5.658665 2.115067 3.420749 1.105993 3.394211 2.171128 3.895395 9.673225 8.377135 2.658070 4.546439 10.950136 9.877631 9.850973 7.119195 5.935906 8.572378 6.218480 7.606386 1.800310 0.000000 5.618655 4.724475 2.115957 3.420938 3.394185 1.105783 3.899127 2.170451 9.638682 8.847413 2.657988 4.470687 11.145423 9.621618 9.287013 7.447704 6.911241 9.630577 7.895094 9.209079 3.756810 4.215431 0.000000 4.562648 3.899272 2.164401 2.783379 2.747849 1.120485 3.340336 2.179980 8.632836 7.735629 2.793194 3.572946 10.072146 8.880329 8.234004 6.396444 5.765036 8.398777 6.636341 7.917277 2.578842 3.756229 1.799983 0.000000 3.436247 4.307728 2.757542 2.112960 2.169942 3.331011 1.108304 2.777392 8.217470 7.068856 4.087551 3.216096 9.565282 8.100875 8.554119 5.749939 4.793007 7.495360 5.413759 6.776490 3.091510 2.459757 4.133293 4.035218 0.000000 2.238497 3.911603 3.441429 2.112948 2.190302 3.884963 1.098367 3.418075 7.274857 5.947912 4.638255 2.653366 8.513746 7.460547 7.646011 4.730033 3.517440 6.153331 3.871979 5.268067 2.479987 2.549173 4.926492 4.123082 1.797220 0.000000 3.905388 2.354672 3.443441 2.102974 3.881859 2.194061 3.412196 1.101296 7.217593 6.581607 4.642130 2.508478 8.752191 7.106939 6.894629 5.198916 4.977540 7.545760 6.204972 7.383679 4.122395 4.923057 2.558522 2.479711 3.769809 4.206281 0.000000 4.270671 3.542658 2.760552 2.115344 3.334116 2.172787 2.783173 1.107896 8.193158 7.417095 4.090184 3.151479 9.705182 7.907351 8.154696 6.003866 5.546739 8.255728 6.634460 7.916478 4.041390 4.134456 2.463717 3.092637 2.616289 3.777552 1.800484 0.000000 6.257858 6.334846 2.178254 4.604359 2.802034 2.803847 4.248911 4.248097 10.881485 9.781261 1.119368 5.671098 12.243085 11.205349 10.614601 8.480905 7.541914 10.178412 8.056948 9.398549 2.669351 3.085023 3.085948 2.673365 4.757961 4.932604 4.937092 4.761793 0.000000 6.915472 6.689473 2.119296 4.865859 3.410452 2.695219 4.598110 4.082800 11.498058 10.500675 1.104728 6.109261 12.944810 11.590321 11.254231 9.119097 8.292439 11.051545 8.985226 10.366556 3.803176 3.657277 2.415631 3.140884 4.737270 5.524505 4.800220 4.216741 1.799400 0.000000 6.592725 6.991791 2.119849 4.867328 2.696941 3.411394 4.087427 4.595249 11.512268 10.337792 1.104784 6.134626 12.875920 11.683038 11.457670 9.009051 7.967570 10.677649 8.410358 9.801928 3.140994 2.418073 3.656959 3.805794 4.215706 4.795859 5.527765 4.739451 1.799407 1.787087 0.000000 7.232891 7.027636 11.778668 8.983274 11.070444 11.010879 9.885301 9.821569 2.183414 3.522963 13.059159 7.626690 1.105463 2.732674 2.741062 4.721491 5.958947 4.014483 6.274123 5.429745 10.805411 11.836798 11.741043 10.737584 10.370117 9.417731 9.286421 10.303122 13.016181 13.651582 13.688544 0.000000 6.544579 6.910708 11.324661 8.527629 10.450472 10.762429 9.202629 9.565340 2.212760 2.857900 12.627861 7.225717 1.105968 2.779219 3.505789 4.198562 5.189928 2.878987 5.216908 4.212257 10.229699 11.090421 11.594447 10.562279 9.636247 8.589142 9.218816 9.998232 12.634346 13.314785 13.133415 1.785099 0.000000 6.575617 6.765566 11.226747 8.542791 10.372141 10.573216 9.304182 9.536004 2.213491 2.860488 12.423198 7.186463 1.105699 3.503476 2.778285 4.215089 5.199286 2.857248 5.212576 4.194267 9.975015 11.082410 11.405774 10.192246 9.916388 8.712124 9.108854 10.142798 12.276668 13.116609 13.000589 1.783779 1.794205 0.000000 5.527108 5.527987 9.962176 7.100961 9.285974 9.348160 7.887099 7.964812 2.208634 2.796120 11.371664 5.907457 2.783995 1.105590 3.515368 3.384577 4.510811 3.634683 5.087789 4.707562 9.307910 9.966925 10.067884 9.369818 8.108136 7.479918 7.602077 8.184768 11.569889 11.933179 11.898916 3.113978 2.587536 3.814739 0.000000 6.404952 5.775560 10.572935 7.740735 10.066625 9.734939 8.764830 8.378640 2.199479 3.503818 11.943403 6.486682 2.734557 1.106443 2.781725 4.082099 5.439326 4.588545 6.204955 5.834584 10.017514 10.876035 10.342867 9.661664 9.064169 8.498962 7.794776 8.668126 12.074288 12.407761 12.601318 2.482110 3.089845 3.756046 1.793082 0.000000 4.805173 4.134546 8.829075 5.995263 8.349650 8.030261 7.027859 6.641871 2.218806 2.802226 10.220970 4.787528 3.499780 1.104344 2.802124 2.769309 4.052176 4.106329 5.055914 5.062162 8.371007 9.161819 8.656232 8.030699 7.301225 6.828387 6.122450 6.907573 10.406916 10.683431 10.862404 3.745809 3.814085 4.384645 1.786666 1.786737 0.000000 6.430418 5.502078 10.398898 7.741071 9.927722 9.410372 8.893666 8.306103 2.200801 3.499541 11.609534 6.401749 2.749267 2.771657 1.106568 4.090803 5.435898 4.566258 6.187559 5.809541 9.622902 10.841983 10.014517 9.054162 9.461850 8.654562 7.583537 8.879117 11.513447 12.078588 12.379683 2.504109 3.770913 3.102522 3.792680 2.551380 3.126628 0.000000 5.615437 5.077516 9.691431 7.148858 9.070129 8.811025 8.173835 7.884825 2.208654 2.796298 10.810710 5.792790 2.776237 3.514781 1.105691 3.433102 4.533466 3.580654 5.068801 4.656517 8.606970 9.945009 9.534492 8.314814 8.896132 7.818215 7.279628 8.614721 10.591137 11.389625 11.539520 3.108841 3.806378 2.574822 4.379605 3.793666 3.828983 1.793015 0.000000 4.833256 3.746353 8.617520 5.999916 8.174352 7.631410 7.190035 6.559226 2.218460 2.782168 9.820345 4.672755 3.501852 2.814424 1.104231 2.775977 4.034937 4.057161 5.012925 5.006988 7.876180 9.114834 8.262916 7.274937 7.801861 7.018789 5.861088 7.190539 9.733154 10.294742 10.597093 3.759181 4.385417 3.807822 3.832583 3.162334 2.622737 1.789419 1.785125 0.000000 2.770507 2.221015 6.915827 4.103511 6.338005 6.162711 5.152297 4.935136 2.756282 2.192123 8.243909 2.763131 4.271979 2.900486 2.935611 1.090592 2.161561 3.439582 3.439368 3.911772 6.221507 7.192679 6.925511 6.029049 5.663499 4.928811 4.518063 5.453949 8.322706 8.800562 8.892760 4.906074 4.703154 4.722716 3.438484 3.804838 2.269446 3.819881 3.507629 2.305823 0.000000 5.319922 6.283300 10.131171 7.536094 9.073137 9.752127 7.983210 8.763825 2.829929 2.183174 11.322113 6.300010 2.520404 3.963358 3.916467 3.439467 3.898091 1.093399 3.433404 2.167357 8.713840 9.619868 10.705358 9.453392 8.564535 7.210495 8.593189 9.331023 11.225010 12.131572 11.741720 3.602798 2.318204 2.271257 3.850995 4.711573 4.633174 4.682263 3.767943 4.577628 4.356907 0.000000 2.545292 4.766662 6.553207 4.582919 5.233794 6.668126 4.369385 6.040844 5.499190 3.951621 7.606479 3.938171 6.291760 6.183918 6.161864 3.444475 2.172000 3.455437 1.093996 2.192687 4.899256 5.539039 7.755084 6.480110 5.046318 3.367480 6.375735 6.616047 7.557637 8.563023 7.801551 7.353251 6.239404 6.234414 6.090895 7.266984 6.046309 7.247736 6.070186 6.000950 4.326810 4.349209 0.000000 4.541902 6.308095 9.010471 6.802527 7.734744 8.968202 6.813311 8.211949 4.781006 3.451083 10.073422 5.852350 4.940896 5.749222 5.704478 3.917361 3.419667 2.178807 2.167886 1.095760 7.333684 8.062322 10.027698 8.688298 7.433216 5.845941 8.338095 8.794643 9.953765 11.012736 10.307604 6.043471 4.694910 4.667313 5.529994 6.711761 6.072182 6.680079 5.459156 6.007842 5.007521 2.490045 2.525857 0.000000 0.8624608 0.1323645 0.1202483 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= 238 238 238 238 238 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14196 NPrTT= 71368 LenC2= 11864 LenP2D= 37170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.49D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.431067579440 -882.435057715884 -0.003990136443 -882.721283922710 -0.286226206827 -882.580925601291 0.140358321419 -882.838823046988 -0.257897445697 -882.871875288739 -0.033052241750 -882.872932681222 -0.001057392483 -882.873119835771 -0.000187154549 -882.873142868771 -0.000023033001 -882.873145349299 -0.000002480528 -882.873369007157 -0.000223657858 -882.873369797538 -0.000000790381 -882.873369524631 0.000000272907 -882.873370056841 -0.000000532210 -882.873370079001 -0.000000022160 -882.873370081446 -0.000000002446 -882.873370081693 -0.000000000246 -882.873370081708 -0.000000000015 -882.873370082 18 8.790331153129e+02 -5.219420411192e+03 1.875935822884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.50923315e-01 8.06636442e-02 -5.85770499e-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 42 43 44 8 8 7 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 1 0.007876433 0.006380200 -0.002762731 -0.020213002 -0.055128713 0.034614079 -0.006218075 -0.011781426 -0.011810339 0.001064242 -0.015674561 -0.014150386 0.008846466 0.006480571 0.007058774 0.008581251 0.008396754 0.004246892 -0.003172026 0.014498841 0.002843505 -0.001463436 0.003055655 0.015158335 -0.002050190 -0.000876625 -0.001974901 -0.006534963 -0.004083516 0.001306762 0.007606345 0.011028356 0.010552976 0.032565887 0.052932462 -0.016008916 -0.000148564 0.000575424 -0.000309939 -0.000123579 0.000928948 0.004592119 0.003362913 -0.002394618 0.002583062 -0.002284339 -0.005559492 0.010290922 0.006648207 0.005268553 -0.006864538 -0.008042346 0.000490284 -0.003718148 -0.003167635 -0.001305538 0.000320842 -0.002794258 0.006072667 -0.009758555 -0.002567964 -0.004589852 -0.000370189 -0.001131090 -0.001633190 0.002461248 -0.002392837 0.002290603 -0.000993529 -0.003480413 -0.000600708 -0.004012017 -0.000629504 -0.005285685 -0.003996994 0.005688653 -0.006204854 0.004876544 0.000601646 0.005348610 -0.005809753 -0.001141398 -0.004367759 -0.004895949 -0.007235668 -0.005832930 -0.004702222 0.000640613 -0.001863745 0.001162397 -0.000130606 0.001456818 -0.001788810 -0.002652468 -0.003442736 0.005162110 -0.003327542 0.006103776 -0.001030382 0.001389154 -0.002898669 -0.006255531 -0.002435564 0.006103589 -0.002274987 -0.005561797 -0.004913047 0.003795379 0.005621398 0.000337317 0.002546168 -0.006269861 -0.002904698 0.004127236 0.000988244 -0.002698502 -0.006217350 0.003435691 -0.000187999 0.002706510 0.000010909 0.002822647 -0.004169226 -0.003273682 -0.000836786 -0.001331590 0.004705889 0.002391972 -0.001748593 -0.001191135 0.002101598 -0.003450288 0.055128713 0.009653570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.887666384989 -882.887691474276 -0.000025089287 -882.887690854161 0.000000620115 -882.887691610751 -0.000000756590 -882.887691624909 -0.000000014157 -882.887691628998 -0.000000004089 -882.887691629619 -0.000000000622 -882.887691629598 0.000000000021 -882.887691629616 -0.000000000018 -882.887691630 9 8.784259156807e+02 -5.156628699601e+03 1.844946156717e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806086 -18.741169 -14.036464 -13.997768 -10.044626 -9.964077 -9.935527 -9.933379 -9.928392 -9.927355 -9.917011 -9.913549 -9.907403 -9.902411 -9.900206 -9.893446 -9.892165 -9.877358 -9.875108 -9.873458 -1.007429 -0.931163 -0.877325 -0.836499 -0.776151 -0.732457 -0.705864 -0.689206 -0.665147 -0.660796 -0.614482 -0.606442 -0.605988 -0.596529 -0.567043 -0.551859 -0.534050 -0.503256 -0.482937 -0.465966 -0.444270 -0.432833 -0.424763 -0.423946 -0.419577 -0.408783 -0.406584 -0.398952 -0.389050 -0.382435 -0.378042 -0.375157 -0.367420 -0.362827 -0.345490 -0.338934 -0.337575 -0.334484 -0.325893 -0.322249 -0.321227 -0.319605 -0.313857 -0.312715 -0.309929 -0.303322 -0.286005 -0.276275 -0.272499 -0.269275 -0.222794 -0.214864 -0.210332 -0.197825 -0.171700 -0.032382 -0.029808 0.003222 0.054106 0.071499 0.082272 0.083423 0.090674 0.101849 0.105963 0.109282 0.116516 0.120631 0.123250 0.126922 0.129286 0.130814 0.136549 0.139083 0.148941 0.153463 0.156369 0.159810 0.163652 0.168088 0.169275 0.171962 0.176973 0.177369 0.183792 0.185134 0.188937 0.195088 0.198091 0.201943 0.208800 0.219408 0.220236 0.222085 0.225824 0.236074 0.239051 0.244930 0.255982 0.257170 0.261887 0.266902 0.273949 0.289052 0.291630 0.295243 0.298228 0.309099 0.317962 0.324014 0.332348 0.334656 0.338581 0.341107 0.343458 0.348208 0.353109 0.359465 0.366904 0.377227 0.380884 0.386931 0.391696 0.395524 0.396764 0.406716 0.410776 0.418174 0.427936 0.433568 0.440490 0.443935 0.453213 0.457640 0.471076 0.478302 0.485703 0.499495 0.509432 0.520137 0.533251 0.538863 0.543070 0.547636 0.574522 0.580703 0.615236 0.628538 0.643391 0.653988 0.668219 0.679472 0.685791 0.716545 0.739225 0.763286 0.792330 0.796881 0.802868 0.811476 0.833245 0.865668 0.872503 0.892179 0.909075 0.920038 0.927329 0.943203 0.946701 0.960412 0.961493 0.978759 0.981576 0.986842 1.013658 1.021760 1.034462 1.045666 1.058306 1.061243 1.084563 1.095900 1.122391 1.125523 1.141089 1.142939 1.149028 1.150954 1.154430 1.160260 1.169740 1.179617 1.187117 1.203977 1.211958 1.246415 1.249723 1.271077 1.315206 1.321365 1.399717 1.437155 1.451341 1.486728 1.489637 1.511610 1.697496 1.742441 22.326380 22.377709 22.485802 22.555379 22.558631 22.563139 22.572752 22.612007 22.615563 22.639864 22.640683 22.658842 22.681631 22.721027 22.728748 22.800093 31.495794 31.521601 41.529414 41.556416 29.115374 29.117411 22.046225 22.049706 15.959696 15.956774 15.957486 15.957336 15.957961 15.957946 15.957610 15.960393 15.955272 15.955506 15.954363 15.954365 15.952553 15.956238 15.956584 15.956598 2.436879 2.715729 1.873380 1.905351 1.505357 1.427000 1.481972 1.652757 1.624889 1.632772 1.497371 1.423274 1.434642 1.507085 1.676356 1.471839 1.498030 1.444205 1.295111 1.549187 1.159783 1.476625 1.264251 1.171198 1.275928 1.304383 1.383787 1.144345 1.750220 1.008468 1.482609 1.318064 1.175796 1.172690 1.130468 1.299046 1.133918 1.376999 1.415471 1.204076 1.241363 1.325711 1.405571 1.396905 1.102492 1.711515 1.366586 1.458975 1.524512 1.498060 2.332820 1.648612 1.568153 1.638376 1.656600 1.480449 1.631954 2.263705 2.326798 1.278559 1.188775 1.374983 1.361746 1.638249 1.421120 1.266728 1.357375 1.286691 1.215195 1.130303 1.335879 1.118485 1.416393 1.341346 1.271295 1.314227 1.486450 1.282973 1.354263 1.255105 1.301892 1.109625 1.263808 1.442391 1.007725 1.268211 1.302193 1.048378 1.612965 1.429668 1.299839 1.256838 1.318553 1.349480 1.338894 1.368824 1.439024 1.498660 1.627675 1.240831 1.601936 1.512582 1.436653 1.527079 1.580758 1.353257 1.324702 1.675125 1.343503 1.746310 1.639445 2.108990 1.665174 1.774343 1.765308 1.475085 2.256918 1.610750 2.202756 1.579105 1.728346 1.478941 1.810107 1.887258 1.070722 2.050735 2.261040 2.333626 2.017191 2.170240 2.099469 2.760262 2.171219 2.504264 1.950951 1.872487 2.192283 2.472277 2.204041 1.881308 1.761571 1.999940 1.944391 2.180818 1.827732 2.131045 2.667299 2.768340 2.402934 2.338055 2.446161 2.253833 2.297310 2.292673 2.416038 2.660296 2.356184 2.684478 2.393915 2.658703 2.588726 2.667465 2.804354 2.984006 2.903019 2.786073 2.817781 2.942307 2.961123 3.114556 2.866849 3.000971 2.947270 2.932530 2.898569 2.623156 2.724223 2.869045 2.675860 2.800845 2.756722 2.641256 2.661975 2.912710 2.696179 2.662355 2.763136 2.607101 2.716621 2.666666 2.750159 2.632546 2.671442 2.754784 2.829525 2.731614 2.709890 2.578804 3.101036 3.035792 2.999329 3.271352 3.582231 3.019463 3.998566 3.069488 5.024154 5.414866 57.406652 57.394794 57.400750 57.406630 57.410281 57.409435 57.396296 57.395250 57.384627 57.397538 57.397432 57.389304 57.398875 57.387350 57.401416 57.384040 80.072740 80.073443 105.847637 105.842019 8.784259156807D+02 PT4165.300S 2017-11-14T14:47:14.000+01:00 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 42 43 44 O O N 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 H -0.321697 -0.237846 -0.069344 -0.134265 -0.377305 -0.371945 -0.393478 -0.405911 0.157291 0.533701 -0.622077 0.245883 -0.762185 -0.718174 -0.722497 -0.499021 0.340925 -0.447570 -0.443741 -0.215570 0.209574 0.216092 0.218351 0.209146 0.224693 0.241911 0.245301 0.230950 0.201158 0.226861 0.226714 0.221270 0.212570 0.223432 0.223372 0.212708 0.230866 0.211537 0.225470 0.226531 0.295901 0.247134 0.257256 0.226027 0.00000 -9.96408 -9.93553 -9.93338 -9.92839 -9.92735 -9.91701 -9.91355 -9.90740 -9.90241 -9.90021 -9.89345 -9.89217 -9.87736 -9.87511 -9.87346 -1.00743 -0.93116 -0.87733 -0.83650 -0.77615 -0.73246 -0.70586 -0.68921 -0.66515 -0.66080 -0.61448 -0.60644 -0.60599 -0.59653 -0.56704 -0.55186 -0.53405 -0.50326 -0.48294 -0.46597 -0.44427 -0.43283 -0.42476 -0.42395 -0.41958 -0.40878 -0.40658 -0.39895 -0.38905 -0.38243 -0.37804 -0.37516 -0.36742 -0.36283 -0.34549 -0.33893 -0.33757 -0.33448 -0.32589 -0.32225 -0.32123 -0.31961 -0.31386 -0.31272 -0.30993 -0.30332 -0.28600 -0.27627 -0.27250 -0.26927 -0.22279 -0.21486 -0.21033 -0.19783 -0.17170 -0.03238 -0.02981 0.00322 0.05411 0.07150 0.08227 0.08342 0.09067 0.10185 0.10596 0.10928 0.11652 0.12063 0.12325 0.12692 0.12929 0.13081 0.13655 0.13908 0.14894 0.15346 0.15637 0.15981 0.16365 0.16809 0.16927 0.17196 0.17697 0.17737 0.18379 0.18513 0.18894 0.19509 0.19809 0.20194 0.20880 0.21941 0.22024 0.22209 0.22582 0.23607 0.23905 0.24493 0.25598 0.25717 0.26189 0.26690 0.27395 0.28905 0.29163 0.29524 0.29823 0.30910 0.31796 0.32401 0.33235 0.33466 0.33858 0.34111 0.34346 0.34821 0.35311 0.35946 0.36690 0.37723 0.38088 0.38693 0.39170 0.39552 0.39676 0.40672 0.41078 0.41817 0.42794 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13228 0.85943 0.93946 0.89741 1.04310 1.21469 1.19217 0.27217 0.41703 0.37834 1.13250 0.85921 0.97035 0.85921 1.23539 1.04966 1.10366 0.40195 0.30885 0.36984 1.15941 0.83092 0.83338 0.73245 0.90975 1.04694 1.05307 0.06176 0.21366 0.22631 1.15914 0.83117 0.81745 0.68098 0.95830 1.05198 1.08304 0.09525 0.20402 0.26508 1.17434 0.81421 0.73285 0.61969 0.85685 0.91319 0.86003 0.07780 0.18079 0.12908 1.17434 0.81421 0.73279 0.62184 0.88854 0.84256 0.89963 0.10799 0.12332 0.15728 1.17429 0.81419 0.73309 0.63902 0.90564 0.83512 0.90350 0.08939 0.12009 0.16000 1.17429 0.81418 0.73229 0.63900 0.85822 0.92498 0.86178 0.06149 0.17800 0.12836 1.17439 0.81395 0.72503 0.52076 0.85460 0.85352 0.85365 0.02505 0.01864 0.02528 1.17445 0.81385 0.75527 0.43463 0.90090 0.79017 0.87113 -0.21289 0.09338 -0.14831 1.17429 0.81433 0.73485 0.68386 0.82608 0.93428 0.91569 0.11277 0.21615 0.20110 1.17450 0.81436 0.79624 0.14409 0.85055 0.82030 0.79993 0.08273 0.11334 0.13352 1.17426 0.81424 0.72360 0.71709 0.86985 0.91790 0.91473 0.16308 0.23232 0.22093 1.17428 0.81426 0.72581 0.70204 0.92336 0.91128 0.86162 0.22091 0.21778 0.14975 1.17428 0.81427 0.72564 0.70274 0.92254 0.85382 0.92008 0.21446 0.13256 0.23910 1.17430 0.81393 0.74586 0.57157 0.90831 0.82684 0.90798 0.05314 0.23682 0.25850 1.17446 0.81393 0.77218 0.32645 0.73483 0.87183 0.91847 -0.03249 0.12690 -0.05477 1.17436 0.81402 0.74723 0.58315 0.93627 0.80993 0.87699 0.18876 0.19994 0.11382 1.17434 0.81408 0.74820 0.56713 0.92984 0.82424 0.87542 0.11202 0.22820 0.15293 1.17441 0.81411 0.75375 0.52523 0.90989 0.80443 0.89232 -0.03737 0.21084 0.16757 0.50899 0.29971 0.51450 0.26870 0.51441 0.26802 0.50915 0.29542 0.51156 0.26781 0.50953 0.23828 0.50715 0.23973 0.51178 0.26296 0.50875 0.30002 0.51284 0.26187 0.51290 0.26263 0.51130 0.27295 0.51147 0.27309 0.51178 0.27341 0.51074 0.26985 0.51103 0.28334 0.51289 0.26228 0.51107 0.28497 0.51069 0.27053 0.51210 0.25371 0.50820 0.19655 0.51873 0.23191 0.51289 0.23783 0.51646 0.26041 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 42 43 44 O O N 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 H -0.346081 -0.290617 -0.067645 -0.146398 -0.358821 -0.362500 -0.374344 -0.372614 0.135115 0.527424 -0.613403 0.270429 -0.747991 -0.701103 -0.699487 -0.497249 0.348201 -0.444455 -0.426407 -0.215186 0.191300 0.216799 0.217564 0.195435 0.220631 0.252193 0.253112 0.225257 0.191230 0.225286 0.224473 0.215746 0.215448 0.214814 0.219412 0.205630 0.224833 0.203964 0.218789 0.234195 0.295252 0.249352 0.249287 0.223129 0.00000 8.50595069e-01 3.24004471e-01 -4.37581905e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1620 0.8235 -1.1122 2.5670 -99.1130 -123.1244 -117.9105 -0.8235 -2.3149 -3.2556 14.2696 -9.7418 -4.5279 -0.8235 -2.3149 -3.2556 49.2491 106.8965 19.1234 10.7007 3.6084 -7.1847 2.9016 43.9033 4.8392 -1.8831 -9730.5650 -920.4163 -1102.3056 -412.7201 -63.6487 -299.1493 246.6177 64.5633 205.8237 -1832.0666 -1830.6267 -321.0575 -13.4949 -0.8267 -118.8956 0 -882.8876916 3.82E-9 2.549E-5 10.6091174,-7.2427646,-3.3663529,-0.6122266,-1.7210886,-2.4204594 C01 [X(C16H24N2O2)] 0.8505951 0.3240045 -0.4375819 @ 0.000039422 -0.000026739 0.000062228 -0.000040045 -0.000030621 0.000014204 0.000023942 0.000070776 0.000069921 -0.000059280 -0.000035015 -0.000003597 -0.000070980 0.000014072 -0.000069069 -0.000054246 -0.000088359 0.000028405 0.000026515 0.000002864 0.000008715 0.000039167 0.000000689 -0.000008924 0.000010638 -0.000030122 -0.000036472 -0.000002246 0.000046357 0.000025624 0.000033864 -0.000027870 -0.000039550 0.000064093 0.000085140 -0.000081830 -0.000002635 -0.000010488 -0.000001528 0.000004941 -0.000000306 0.000023006 -0.000016980 0.000011587 0.000012844 0.000006246 0.000000695 -0.000002446 -0.000065083 0.000004635 -0.000008257 0.000007567 0.000014051 0.000003620 0.000027941 0.000001015 0.000003443 -0.000013609 -0.000001670 0.000005650 0.000009945 0.000010907 0.000006662 0.000006610 0.000002483 0.000005516 0.000011483 0.000001740 -0.000012299 0.000004768 0.000012489 0.000000623 0.000005255 -0.000001613 0.000002740 -0.000003696 -0.000001624 0.000008118 -0.000008296 -0.000010599 -0.000009349 0.000000168 -0.000006812 -0.000006023 0.000000215 0.000007831 0.000000313 -0.000005238 -0.000002079 -0.000007673 -0.000000799 0.000000442 -0.000002225 0.000001661 0.000005137 -0.000006524 -0.000007051 -0.000007612 0.000018223 0.000008405 0.000014407 0.000005574 0.000006510 -0.000012141 0.000005350 0.000006053 0.000002589 -0.000004238 -0.000009096 -0.000004125 -0.000001948 0.000004841 0.000002031 -0.000012465 0.000003030 0.000006420 0.000001613 -0.000001202 -0.000009459 -0.000009223 0.000010303 -0.000019843 -0.000004685 0.000006699 -0.000007374 -0.000001559 -0.000009405 0.000005761 0.000008193 -0.000000393 0.000010350 0.000009301 252.18339999999984 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000206634 EM64L-G09RevD.01 14-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24993.inp" -scrdir="/scratch/" chk=000206634-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 000206634 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 16 16 14 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000304 0.000070 0.077315 0.026017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.396208e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.3689526815 248 576 248 75 75 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 44 44 44 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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379254 0.000000 4.858570 4.941389 0.000000 2.289777 2.342264 2.865267 0.000000 3.907586 4.659043 1.482428 2.472596 0.000000 4.610591 4.010287 1.483121 2.472021 2.442834 0.000000 2.730967 3.712773 2.485201 1.477535 1.542486 2.907603 0.000000 3.684029 2.843486 2.482094 1.477743 2.905300 1.540664 2.485237 0.000000 5.073098 4.915696 9.602525 6.805299 8.894751 8.872658 7.709903 7.688081 0.000000 3.796033 4.243533 8.532510 5.786430 7.673712 7.973421 6.507132 6.867949 1.548508 0.000000 6.147903 6.232090 1.475450 4.278411 2.460100 2.460700 3.815395 3.812612 10.893492 9.802315 0.000000 1.421801 1.259470 4.163379 1.377365 3.623269 3.567755 2.544457 2.466682 5.449188 4.462964 5.508786 0.000000 6.359340 6.432190 11.025102 8.246462 10.228394 10.349621 9.052551 9.195824 1.550147 2.574426 12.294935 6.895189 0.000000 5.372972 4.992649 9.692731 6.836920 9.103627 8.942720 7.784183 7.595704 1.558508 2.538020 11.069957 5.573035 2.517961 0.000000 5.412819 4.692894 9.517878 6.851903 8.962405 8.606253 7.940336 7.533242 1.559199 2.531578 10.724543 5.488851 2.520977 2.542120 0.000000 2.517603 2.890999 7.152423 4.377881 6.362766 6.576729 5.179323 5.448339 2.555651 1.422687 8.450066 3.048400 3.891594 3.057986 3.077830 0.000000 1.428323 2.938950 6.262211 3.653421 5.281531 5.928964 4.141808 4.957136 3.857744 2.452000 7.516717 2.511776 5.025379 4.376955 4.378774 1.409120 0.000000 4.227878 5.262691 9.044705 6.444090 8.002604 8.671848 6.901544 7.683984 2.604309 1.416930 10.249872 5.218436 2.916283 3.673224 3.638134 2.441641 2.804870 0.000000 2.374998 4.294773 6.951848 4.637979 5.759501 6.847089 4.750650 6.046187 4.405780 2.857868 8.098229 3.707742 5.223502 5.133068 5.112374 2.462289 1.413280 2.453032 0.000000 3.677415 5.281422 8.345635 5.964287 7.161110 8.179063 6.149420 7.331668 3.900785 2.461925 9.482303 4.915118 4.330517 4.832359 4.796959 2.821608 2.424611 1.415325 1.407534 0.000000 3.811350 4.601375 2.164272 2.787550 1.121067 2.749719 2.181912 3.342637 8.660258 7.412263 2.791147 3.635218 9.943952 9.054813 8.629015 6.167390 5.060776 7.668863 5.441054 6.800283 0.000000 4.607605 5.658664 2.115068 3.420749 1.105993 3.394211 2.171128 3.895394 9.673225 8.377135 2.658069 4.546439 10.950135 9.877631 9.850973 7.119195 5.935906 8.572378 6.218480 7.606386 1.800310 0.000000 5.618655 4.724474 2.115957 3.420939 3.394186 1.105783 3.899128 2.170452 9.638682 8.847413 2.657988 4.470687 11.145423 9.621618 9.287013 7.447705 6.911241 9.630577 7.895094 9.209079 3.756810 4.215432 0.000000 4.562647 3.899271 2.164401 2.783378 2.747849 1.120484 3.340335 2.179980 8.632836 7.735629 2.793194 3.572945 10.072146 8.880329 8.234004 6.396444 5.765036 8.398776 6.636341 7.917276 2.578841 3.756229 1.799983 0.000000 3.436247 4.307728 2.757542 2.112960 2.169943 3.331012 1.108305 2.777392 8.217469 7.068856 4.087551 3.216096 9.565281 8.100875 8.554119 5.749939 4.793007 7.495360 5.413758 6.776489 3.091511 2.459757 4.133294 4.035218 0.000000 2.238497 3.911603 3.441429 2.112949 2.190302 3.884964 1.098367 3.418075 7.274857 5.947912 4.638255 2.653367 8.513746 7.460547 7.646011 4.730034 3.517440 6.153331 3.871979 5.268067 2.479987 2.549173 4.926492 4.123082 1.797220 0.000000 3.905387 2.354672 3.443441 2.102973 3.881858 2.194060 3.412195 1.101295 7.217594 6.581608 4.642129 2.508477 8.752192 7.106939 6.894630 5.198916 4.977540 7.545760 6.204972 7.383678 4.122394 4.923056 2.558522 2.479710 3.769809 4.206281 0.000000 4.270671 3.542658 2.760552 2.115344 3.334116 2.172787 2.783173 1.107897 8.193158 7.417096 4.090183 3.151479 9.705182 7.907351 8.154696 6.003867 5.546740 8.255728 6.634461 7.916478 4.041390 4.134456 2.463717 3.092637 2.616289 3.777553 1.800484 0.000000 6.257857 6.334845 2.178253 4.604359 2.802034 2.803847 4.248910 4.248096 10.881484 9.781261 1.119368 5.671097 12.243085 11.205348 10.614601 8.480905 7.541914 10.178411 8.056947 9.398548 2.669351 3.085022 3.085948 2.673365 4.757961 4.932604 4.937091 4.761792 0.000000 6.915472 6.689472 2.119295 4.865858 3.410452 2.695219 4.598110 4.082800 11.498058 10.500675 1.104728 6.109260 12.944809 11.590321 11.254231 9.119097 8.292439 11.051545 8.985226 10.366555 3.803175 3.657277 2.415631 3.140884 4.737270 5.524505 4.800219 4.216741 1.799400 0.000000 6.592726 6.991791 2.119849 4.867329 2.696941 3.411395 4.087427 4.595249 11.512268 10.337793 1.104784 6.134626 12.875920 11.683038 11.457670 9.009051 7.967571 10.677650 8.410358 9.801928 3.140995 2.418073 3.656959 3.805794 4.215707 4.795859 5.527765 4.739451 1.799407 1.787087 0.000000 7.232892 7.027637 11.778669 8.983274 11.070444 11.010879 9.885301 9.821569 2.183414 3.522963 13.059159 7.626691 1.105464 2.732675 2.741062 4.721491 5.958947 4.014484 6.274124 5.429745 10.805412 11.836798 11.741044 10.737584 10.370117 9.417732 9.286422 10.303123 13.016181 13.651582 13.688545 0.000000 6.544579 6.910708 11.324661 8.527628 10.450472 10.762429 9.202629 9.565339 2.212760 2.857900 12.627860 7.225717 1.105968 2.779219 3.505789 4.198562 5.189928 2.878987 5.216908 4.212257 10.229699 11.090421 11.594447 10.562278 9.636246 8.589142 9.218816 9.998232 12.634346 13.314785 13.133415 1.785099 0.000000 6.575617 6.765566 11.226748 8.542791 10.372141 10.573217 9.304182 9.536004 2.213491 2.860489 12.423198 7.186464 1.105699 3.503477 2.778286 4.215089 5.199286 2.857248 5.212577 4.194267 9.975015 11.082410 11.405775 10.192246 9.916389 8.712125 9.108855 10.142799 12.276668 13.116609 13.000590 1.783779 1.794206 0.000000 5.527107 5.527988 9.962177 7.100961 9.285974 9.348160 7.887098 7.964812 2.208634 2.796120 11.371664 5.907458 2.783995 1.105590 3.515368 3.384577 4.510811 3.634684 5.087790 4.707562 9.307910 9.966925 10.067884 9.369817 8.108135 7.479918 7.602078 8.184769 11.569889 11.933179 11.898916 3.113979 2.587536 3.814739 0.000000 6.404953 5.775561 10.572936 7.740735 10.066626 9.734939 8.764830 8.378640 2.199480 3.503819 11.943403 6.486682 2.734557 1.106443 2.781725 4.082099 5.439326 4.588545 6.204956 5.834585 10.017515 10.876035 10.342867 9.661664 9.064169 8.498962 7.794777 8.668127 12.074287 12.407761 12.601318 2.482111 3.089845 3.756047 1.793082 0.000000 4.805172 4.134547 8.829076 5.995263 8.349650 8.030261 7.027859 6.641871 2.218806 2.802226 10.220970 4.787529 3.499780 1.104343 2.802125 2.769309 4.052176 4.106329 5.055915 5.062162 8.371007 9.161819 8.656232 8.030699 7.301225 6.828387 6.122450 6.907574 10.406916 10.683431 10.862404 3.745809 3.814084 4.384645 1.786665 1.786738 0.000000 6.430418 5.502079 10.398898 7.741071 9.927722 9.410372 8.893666 8.306103 2.200801 3.499541 11.609534 6.401750 2.749267 2.771657 1.106568 4.090803 5.435898 4.566257 6.187559 5.809541 9.622902 10.841983 10.014517 9.054162 9.461850 8.654563 7.583538 8.879118 11.513447 12.078588 12.379684 2.504109 3.770913 3.102522 3.792680 2.551380 3.126628 0.000000 5.615437 5.077516 9.691431 7.148857 9.070128 8.811025 8.173834 7.884824 2.208654 2.796298 10.810709 5.792790 2.776237 3.514781 1.105691 3.433101 4.533465 3.580654 5.068801 4.656516 8.606969 9.945008 9.534492 8.314813 8.896132 7.818214 7.279628 8.614722 10.591137 11.389624 11.539520 3.108841 3.806378 2.574822 4.379605 3.793666 3.828983 1.793015 0.000000 4.833255 3.746353 8.617521 5.999916 8.174352 7.631410 7.190034 6.559225 2.218460 2.782168 9.820344 4.672755 3.501852 2.814424 1.104231 2.775977 4.034936 4.057161 5.012925 5.006987 7.876180 9.114833 8.262916 7.274937 7.801861 7.018789 5.861089 7.190540 9.733154 10.294742 10.597093 3.759182 4.385417 3.807822 3.832583 3.162335 2.622737 1.789420 1.785125 0.000000 2.770507 2.221016 6.915828 4.103511 6.338005 6.162711 5.152297 4.935136 2.756282 2.192123 8.243909 2.763132 4.271978 2.900486 2.935611 1.090592 2.161560 3.439582 3.439368 3.911771 6.221507 7.192679 6.925512 6.029049 5.663499 4.928812 4.518063 5.453950 8.322706 8.800562 8.892760 4.906074 4.703153 4.722716 3.438484 3.804838 2.269446 3.819881 3.507628 2.305823 0.000000 5.319922 6.283301 10.131171 7.536094 9.073137 9.752127 7.983209 8.763824 2.829929 2.183174 11.322113 6.300010 2.520404 3.963358 3.916468 3.439467 3.898091 1.093399 3.433404 2.167357 8.713840 9.619868 10.705358 9.453392 8.564535 7.210495 8.593189 9.331024 11.225010 12.131572 11.741720 3.602799 2.318204 2.271257 3.850995 4.711573 4.633174 4.682263 3.767943 4.577628 4.356906 0.000000 2.545292 4.766662 6.553207 4.582919 5.233793 6.668126 4.369384 6.040843 5.499190 3.951621 7.606478 3.938172 6.291760 6.183918 6.161864 3.444475 2.172000 3.455437 1.093995 2.192687 4.899256 5.539039 7.755084 6.480109 5.046317 3.367480 6.375734 6.616047 7.557636 8.563023 7.801552 7.353251 6.239404 6.234414 6.090894 7.266984 6.046309 7.247736 6.070186 6.000950 4.326809 4.349209 0.000000 4.541902 6.308095 9.010472 6.802527 7.734744 8.968203 6.813311 8.211949 4.781005 3.451083 10.073422 5.852351 4.940895 5.749222 5.704478 3.917361 3.419667 2.178806 2.167887 1.095760 7.333685 8.062322 10.027699 8.688298 7.433216 5.845942 8.338095 8.794643 9.953765 11.012736 10.307605 6.043471 4.694909 4.667313 5.529994 6.711762 6.072181 6.680079 5.459156 6.007842 5.007521 2.490045 2.525858 0.000000 C16H24N2O2 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 0 0 0 252.18339999999984 AuxInfo=1/0/N:13,14,15,11,20,18,19,5,6,7,8,16,10,17,12,9,3,4,2,1/E:(1,2,3)(8,9)(10,11)/CRV:5.3,6.3,7.3,12.3,13.3,14.3,15.3,19.1/rA:44OO1NNCCCCCC3CC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;;s9;s3;s1s2s4;s9;s9;s9;s10;s1s16;s10;s17;s18s19;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8624608 0.1323645 0.1202483 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= 14196 NPrTT= 71368 LenC2= 11864 LenP2D= 37170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.49D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 236 236 236 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.451552457792 -882.381889909186 0.069662548605 -882.706698164868 -0.324808255681 -882.588888410840 0.117809754028 -882.843378406349 -0.254489995509 -882.886270704233 -0.042892297884 -882.887154714477 -0.000884010244 -882.887589959431 -0.000435244954 -882.887619421060 -0.000029461629 -882.887622526936 -0.000003105876 -882.887744353050 -0.000121826115 -882.887744566848 -0.000000213798 -882.887744674646 -0.000000107798 -882.887745035243 -0.000000360596 -882.887745075992 -0.000000040749 -882.887745077438 -0.000000001447 -882.887745077508 -0.000000000070 -882.887745077516 -0.000000000008 -882.887745078 18 8.784256839596e+02 -5.156628686439e+03 1.844946304720e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411050. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.49D+02 7.76D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 1.07D+02 2.15D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D-01 5.34D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 9.15D-05 6.80D-04. 68 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.01D-08 8.89D-06. 6 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.80D-13 8.32D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 4.89D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.153 1.288 194.227 5.400 -1.414 128.859 398.405 8.392 364.694 24.068 -0.804 211.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3595.200S 2017-11-14T15:02:21.000+01:00 -18.80608 -18.74116 -14.03647 -13.99778 -10.04462 -9.96407 -9.93553 -9.93339 -9.92840 -9.92736 -9.91701 -9.91355 -9.90741 -9.90241 -9.90020 -9.89344 -9.89216 -9.87736 -9.87511 -9.87346 -1.00742 -0.93116 -0.87733 -0.83650 -0.77615 -0.73246 -0.70586 -0.68921 -0.66514 -0.66079 -0.61448 -0.60644 -0.60599 -0.59653 -0.56704 -0.55186 -0.53405 -0.50326 -0.48294 -0.46596 -0.44427 -0.43283 -0.42476 -0.42394 -0.41958 -0.40878 -0.40658 -0.39895 -0.38905 -0.38243 -0.37804 -0.37515 -0.36741 -0.36282 -0.34549 -0.33893 -0.33758 -0.33448 -0.32589 -0.32225 -0.32123 -0.31961 -0.31386 -0.31271 -0.30993 -0.30332 -0.28600 -0.27627 -0.27250 -0.26927 -0.22279 -0.21486 -0.21033 -0.19782 -0.17170 -0.03238 -0.02980 0.00322 0.05411 0.07149 0.08227 0.08343 0.09067 0.10186 0.10596 0.10928 0.11651 0.12063 0.12325 0.12692 0.12929 0.13082 0.13655 0.13909 0.14895 0.15346 0.15637 0.15981 0.16365 0.16809 0.16927 0.17196 0.17697 0.17736 0.18379 0.18513 0.18893 0.19508 0.19808 0.20197 0.20880 0.21940 0.22023 0.22209 0.22584 0.23608 0.23905 0.24493 0.25599 0.25718 0.26192 0.26692 0.27394 0.28906 0.29164 0.29527 0.29823 0.30913 0.31796 0.32401 0.33235 0.33465 0.33860 0.34110 0.34346 0.34821 0.35309 0.35951 0.36692 0.37725 0.38090 0.38691 0.39171 0.39555 0.39676 0.40671 0.41077 0.41820 0.42791 0.43358 0.44050 0.44395 0.45321 0.45765 0.47107 0.47832 0.48570 0.49950 0.50942 0.52014 0.53327 0.53892 0.54307 0.54763 0.57454 0.58069 0.61524 0.62855 0.64340 0.65398 0.66822 0.67941 0.68580 0.71655 0.73923 0.76328 0.79234 0.79687 0.80285 0.81140 0.83323 0.86571 0.87244 0.89219 0.90908 0.92004 0.92733 0.94321 0.94670 0.96041 0.96148 0.97877 0.98158 0.98685 1.01368 1.02175 1.03448 1.04567 1.05831 1.06124 1.08457 1.09590 1.12240 1.12552 1.14109 1.14295 1.14905 1.15096 1.15444 1.16026 1.16975 1.17962 1.18713 1.20396 1.21196 1.24642 1.24974 1.27106 1.31522 1.32139 1.39972 1.43718 1.45135 1.48675 1.48962 1.51163 1.69752 1.74245 22.32638 22.37772 22.48580 22.55538 22.55863 22.56314 22.57276 22.61201 22.61556 22.63986 22.64068 22.65884 22.68164 22.72103 22.72875 22.80010 31.49579 31.52159 41.52942 41.55643 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 42 43 44 O O N 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 H -0.346135 -0.290736 -0.067675 -0.146549 -0.358915 -0.362392 -0.374139 -0.372799 0.135465 0.527313 -0.613456 0.270637 -0.748158 -0.701239 -0.699514 -0.497363 0.348433 -0.444546 -0.426441 -0.215139 0.191325 0.216809 0.217556 0.195457 0.220633 0.252187 0.253137 0.225320 0.191246 0.225317 0.224477 0.215745 0.215457 0.214843 0.219432 0.205636 0.224876 0.203956 0.218776 0.234217 0.295221 0.249326 0.249291 0.223106 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.346135 -0.290736 -0.067675 -0.146549 0.049219 0.050621 0.098682 0.105658 0.135465 0.527313 0.027585 0.270637 -0.102112 -0.051294 -0.042565 -0.202142 0.348433 -0.195220 -0.177150 0.007966 0.00000 8.74333386e-01 5.03461553e-01 -3.89760736e-02 2.70152792e+02 1.28805591e+00 1.94227292e+02 5.39974382e+00 -1.41352119e+00 1.28858830e+02 -7.5615 -0.0010 -0.0009 -0.0007 2.6498 6.0075 16.9736 24.6856 39.6754 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9833 21.2313 39.6654 58.0005 60.8182 98.8089 118.2863 135.5371 164.2043 211.8999 215.6257 223.1197 234.0707 242.8002 265.7374 301.5347 309.4651 312.1552 317.0046 321.1727 330.3046 347.5885 364.1844 380.7042 405.8324 422.9797 459.8015 471.9928 474.9992 521.7150 563.6277 593.0707 611.9533 643.4285 676.3313 683.9267 704.0883 744.5542 768.5954 795.2291 807.0617 841.0013 880.1482 896.7204 909.5252 922.2560 932.1187 934.7581 945.8819 972.6736 975.8866 988.6747 1003.8378 1020.3686 1025.4734 1046.5742 1053.8377 1066.4736 1081.6494 1084.2591 1115.8313 1126.4513 1148.9719 1163.0663 1170.1765 1186.9040 1198.9406 1205.2987 1212.2788 1218.1880 1245.7303 1274.8144 1287.3557 1290.0667 1301.0634 1334.9945 1352.1941 1360.6683 1369.6185 1373.9295 1375.7523 1380.6069 1402.2576 1403.6122 1423.3699 1431.9718 1455.9350 1458.4053 1460.6129 1461.2157 1464.7101 1465.9573 1468.0142 1474.8198 1475.9007 1482.2422 1483.6114 1487.3487 1499.1091 1595.4147 1603.4239 1651.1294 2846.7068 2852.9550 2870.2156 2971.5548 2972.6239 2977.4749 2986.4239 2989.6123 3020.9822 3032.2203 3037.7959 3065.5912 3067.2118 3070.2552 3075.1591 3078.6359 3080.7479 3084.2858 3099.8855 3128.7509 3132.3675 3161.1458 3171.3279 3193.4132 3.6294 4.7259 3.1353 4.6328 4.7815 5.0467 3.4498 3.6123 3.0942 1.5605 1.0527 3.0459 1.7929 3.3135 1.1297 2.6570 1.8013 2.0817 1.6541 2.2952 2.6355 3.9510 3.4892 2.4474 2.0563 3.7338 3.0440 3.2875 2.7949 2.8394 3.4558 5.0567 4.2866 3.1962 10.3171 6.1483 1.9976 3.5676 5.6939 1.5528 3.5321 1.5794 3.1763 1.4581 1.4958 1.6536 1.9446 1.7373 1.2014 1.3348 3.4930 5.4801 2.4793 1.4266 1.3937 2.1436 1.9571 1.7106 1.7687 1.6488 1.5991 1.6498 2.5573 2.6647 1.8404 1.5588 1.0933 2.9790 1.7678 2.8652 4.1552 3.1154 1.5780 1.4713 1.3246 1.2512 1.3471 1.3337 1.4864 1.1844 1.3689 4.4939 2.3402 1.2319 2.9089 1.1706 1.0793 1.0815 1.0502 1.0700 1.0925 1.0622 1.2448 1.1053 1.4127 1.0529 1.1840 1.0833 1.0847 6.3218 6.6762 9.9455 1.0706 1.0657 1.0602 1.0349 1.0348 1.0358 1.0689 1.0672 1.0735 1.0885 1.0901 1.1002 1.0998 1.1001 1.0986 1.1009 1.0996 1.0990 1.0963 1.0933 1.0870 1.0916 1.0978 1.0916 0.0005 0.0013 0.0029 0.0092 0.0104 0.0290 0.0284 0.0391 0.0492 0.0413 0.0288 0.0893 0.0579 0.1151 0.0470 0.1423 0.1016 0.1195 0.0979 0.1395 0.1694 0.2812 0.2727 0.2090 0.1995 0.3936 0.3792 0.4315 0.3715 0.4553 0.6468 1.0479 0.9458 0.7796 2.7805 1.6944 0.5835 1.1653 1.9818 0.5785 1.3555 0.6582 1.4497 0.6908 0.7290 0.8287 0.9954 0.8944 0.6333 0.7440 1.9600 3.1561 1.4720 0.8751 0.8635 1.3834 1.2806 1.1463 1.2192 1.1420 1.1730 1.2334 1.9891 2.1238 1.4848 1.2938 0.9260 2.5498 1.5307 2.5052 3.7992 2.9830 1.5408 1.4427 1.3211 1.3139 1.4512 1.4548 1.6428 1.3173 1.5265 5.0467 2.7111 1.4299 3.4723 1.4143 1.3480 1.3553 1.3200 1.3460 1.3810 1.3449 1.5805 1.4165 1.8131 1.3629 1.5355 1.4120 1.4363 9.4806 10.1130 15.9750 5.1116 5.1107 5.1460 5.3840 5.3875 5.4105 5.6170 5.6199 5.7720 5.8963 5.9272 6.0917 6.0961 6.1097 6.1210 6.1479 6.1489 6.1596 6.2068 6.3058 6.2839 6.4271 6.5053 6.5588 0.2662 1.1074 0.0707 0.7930 1.7238 1.2099 0.3521 1.1061 1.8520 1.5931 0.0180 0.1795 2.6401 0.9636 0.0603 1.2355 1.5261 11.9354 0.3269 1.8417 1.9289 10.1162 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