Gaussian 09 GINC-KIMIK2032 CBGUSER 000210896 EM64L-G09RevD.01 20-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 256.1786999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12894.inp" -scrdir="/scratch/" chk=000210896.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 000210896 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 17 18 11 12 16 13 14 15 16 19 16 20 19 20 20 41 42 9 10 21 22 11 23 24 12 25 26 27 28 29 30 17 31 32 18 33 34 19 35 36 37 38 39 40 1.4442 1.4417 1.4936 1.4938 1.3915 1.4993 1.4998 1.4972 1.397 1.3631 1.3892 1.3817 1.3693 1.3915 1.3821 1.0084 1.0082 1.5347 1.5347 1.1064 1.1071 1.5373 1.1056 1.1086 1.5371 1.1085 1.1056 1.1128 1.1146 1.1153 1.1128 1.5353 1.1106 1.1148 1.5382 1.1114 1.1107 1.5192 1.1142 1.1167 1.1044 1.1034 1.1035 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 11 11 12 13 13 14 16 16 19 20 20 41 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 2 2 2 9 9 27 2 2 2 10 10 29 3 3 3 17 17 31 3 3 3 18 18 33 3 3 3 19 19 35 2 2 4 1 1 1 13 13 37 1 1 1 14 14 39 4 4 6 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 18 12 16 16 14 15 15 19 20 20 41 42 42 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 4 5 5 13 37 38 37 38 38 14 39 40 39 40 40 6 15 15 6 7 7 112.2098 112.9572 119.1248 119.0252 110.1369 111.1642 110.8946 116.7697 115.4713 115.2444 119.1021 119.2434 117.8164 111.2097 109.8587 109.8791 109.8632 109.875 106.0236 111.2461 110.3517 109.994 109.6637 109.5066 105.938 111.2519 110.0016 110.3524 109.5008 109.6547 105.9384 111.3558 106.842 110.1851 110.8138 110.6359 106.8449 111.3835 110.12 106.8087 110.6855 110.8497 106.8247 108.3545 113.0427 108.1926 110.0159 110.1038 107.1008 108.1299 108.4081 113.1216 109.6382 109.8041 107.6974 107.5815 114.0207 110.2564 109.2909 108.6798 106.9128 118.4877 118.4032 122.8672 110.5713 108.8931 102.4082 111.7727 112.2833 110.4875 110.6647 102.5171 108.9811 112.1875 111.578 110.5217 124.7156 117.2048 118.0315 124.8146 117.5693 117.5634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 D115 D116 18 18 18 17 17 17 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 19 19 16 16 20 20 16 16 20 20 19 19 41 41 42 42 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 35 35 36 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 19 19 16 16 20 20 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 13 37 38 14 39 40 9 27 28 9 27 28 10 29 30 10 29 30 4 5 4 5 17 31 32 17 31 32 18 33 34 18 33 34 19 35 36 19 35 36 2 5 6 15 2 4 6 7 4 15 5 7 5 6 5 6 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 4 6 4 6 4 6 58.5758 -64.5989 178.3954 -58.6918 -178.5045 64.3593 55.6807 -65.45 178.8366 -91.3758 147.4935 31.7801 -55.6604 -178.8529 65.5092 91.4319 -31.7606 -147.3985 164.4296 -21.0568 19.3657 -166.1206 59.3855 -62.824 178.7415 -177.2951 60.4954 -57.939 -59.3107 -178.1058 62.5226 177.2127 58.4175 -60.954 88.6678 -32.7064 -152.9691 -148.4477 90.1782 -30.0846 170.4126 -3.841 3.7299 -178.8475 -172.6274 1.6308 0.9585 -176.329 -1.372 -178.7749 -1.1238 176.1638 -170.0803 12.4317 -12.6044 169.9076 53.5649 175.5229 -67.9494 175.413 -62.629 53.8988 -68.3121 53.6459 170.1736 -53.5333 67.9825 -175.4843 -175.3788 -53.863 62.6702 68.3461 -170.1381 -53.6049 -54.1927 64.5875 -177.0905 -176.5491 -57.7689 60.553 67.6054 -173.6144 -55.2924 54.1343 177.0033 -64.6457 -67.6732 55.1959 173.5469 176.4893 -60.6417 57.7094 -57.8994 63.5892 -171.5919 66.1404 -172.3711 -47.5521 -176.0458 -54.5573 70.2616 58.0219 171.8491 -63.5106 176.0328 -70.14 54.5002 -65.8322 47.9949 172.6352 102.1329 -80.2672 -133.5812 44.0187 -17.2411 160.3587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11656 LenP2D= 36648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.13D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00481 0.00489 0.00535 0.00573 0.00598 0.00767 0.01046 0.01141 0.01327 0.01776 0.01823 0.01887 0.01925 0.01947 0.02137 0.02197 0.02562 0.02760 0.03114 0.03976 0.04104 0.04216 0.04247 0.04355 0.04850 0.04950 0.05003 0.05012 0.05404 0.05453 0.05501 0.05731 0.05789 0.05891 0.05979 0.06232 0.06287 0.06439 0.06788 0.07981 0.08007 0.08033 0.08106 0.08557 0.08676 0.08864 0.09047 0.09101 0.09274 0.09350 0.09753 0.10871 0.11625 0.11942 0.12001 0.12241 0.13128 0.13230 0.15580 0.15784 0.15988 0.16105 0.16261 0.16519 0.18972 0.21861 0.22504 0.23315 0.24921 0.24974 0.24985 0.25003 0.25193 0.26032 0.26991 0.27472 0.27568 0.28129 0.28333 0.28419 0.28947 0.30196 0.30448 0.31832 0.31897 0.31942 0.32045 0.32091 0.32166 0.32249 0.32307 0.32345 0.32414 0.32473 0.32528 0.32544 0.32755 0.32770 0.32917 0.32988 0.33071 0.33079 0.33159 0.33185 0.33305 0.33344 0.33905 0.38113 0.38688 0.43706 0.45557 0.46242 0.46287 0.46676 0.47531 0.47996 0.49291 0.51087 0.52154 RFO step: Lambda=-9.39665051D-08. 1 2 3 0.00256705 0.00000308 0.00000000 0.00000147 0.00000047 0.00000047 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 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 D114 D115 D116 2.78828 2.78202 2.79275 2.79437 2.59608 2.80725 2.80449 2.80904 2.62077 2.57126 2.60436 2.57835 2.58638 2.61376 2.59307 1.92102 1.92080 2.92530 2.92495 2.09063 2.09808 2.92401 2.09192 2.09290 2.92280 2.09281 2.09179 2.09948 2.07886 2.07880 2.09950 2.90076 2.11762 2.08614 2.90632 2.09078 2.11697 2.86892 2.10970 2.08399 2.10015 2.08407 2.08436 2.10056 1.91163 2.01681 2.13299 2.13267 1.92998 1.97699 1.97039 2.01579 2.00405 1.99207 2.07369 2.08484 2.12459 1.93138 1.92709 1.90591 1.92750 1.90597 1.86460 1.93719 1.93059 1.91538 1.90368 1.90116 1.87452 1.93792 1.91556 1.93009 1.90124 1.90340 1.87428 1.92804 1.89366 1.88294 1.91013 1.95331 1.89445 1.92714 1.88123 1.89269 1.95537 1.91093 1.89508 1.91436 1.93616 1.90135 1.90592 1.92649 1.87939 1.91102 1.90320 1.95270 1.90702 1.90177 1.88759 1.94303 1.95404 1.88991 1.90277 1.87269 1.89912 2.05529 2.06207 2.16583 1.94339 1.91200 1.83847 1.91160 1.94130 1.91588 1.94376 1.84152 1.91446 1.94074 1.90652 1.91603 2.19131 2.04280 2.04907 2.19723 2.05286 2.03308 1.00682 -1.11038 3.11316 -1.00972 -3.11747 1.10298 0.97353 -1.12031 3.11368 -2.12821 2.06113 0.01194 -0.97364 -3.11467 1.12004 2.12811 -0.01292 -2.06140 3.11075 -0.02852 0.01164 -3.12763 1.00705 -1.09991 3.11744 -3.04439 1.13184 -0.93400 -1.00768 -3.09339 1.10255 3.04016 0.95445 -1.13279 1.38396 -0.75093 -2.84461 -2.68866 1.45963 -0.63405 3.13106 -0.01301 0.01459 -3.12219 -3.13610 0.00797 -0.00374 -3.13949 -0.01070 3.12606 0.00487 3.14069 3.12680 -0.00951 -0.00245 -3.13876 0.94822 3.06387 -1.15412 3.08770 -1.07983 0.98536 -1.15028 0.96537 3.03056 -0.94921 1.15382 -3.06465 -3.08845 -0.98542 1.07929 1.14926 -3.03089 -0.96619 -0.93691 1.14700 -3.03536 -3.06831 -0.98439 1.11643 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0.00012 0.00016 -0.00003 -0.00006 0.00000 -0.00007 -0.00010 -0.00004 -0.00011 -0.00014 -0.00008 0.00010 0.00015 0.00022 0.00015 0.00020 0.00027 0.00007 0.00012 0.00018 -0.00007 -0.00022 -0.00009 -0.00003 -0.00019 -0.00006 -0.00014 -0.00029 -0.00016 -0.00014 -0.00008 -0.00016 -0.00009 -0.00003 -0.00011 -0.00009 -0.00003 -0.00011 0.00015 0.00015 0.00011 0.00012 0.00012 0.00008 0.00009 0.00010 0.00006 -0.00202 -0.00145 -0.00193 -0.00135 -0.00169 -0.00112 2.78823 2.78202 2.79277 2.79439 2.59612 2.80729 2.80443 2.80920 2.62077 2.57122 2.60434 2.57839 2.58641 2.61376 2.59305 1.92099 1.92078 2.92533 2.92499 2.09064 2.09805 2.92406 2.09189 2.09290 2.92285 2.09280 2.09176 2.09947 2.07886 2.07878 2.09949 2.90079 2.11760 2.08615 2.90636 2.09078 2.11695 2.86885 2.10965 2.08402 2.10019 2.08406 2.08435 2.10059 1.91158 2.01691 2.13295 2.13265 1.92986 1.97703 1.97025 2.01586 2.00407 1.99203 2.07365 2.08477 2.12471 1.93143 1.92707 1.90586 1.92753 1.90589 1.86466 1.93719 1.93053 1.91537 1.90372 1.90113 1.87458 1.93788 1.91556 1.93005 1.90124 1.90342 1.87436 1.92803 1.89371 1.88285 1.91010 1.95331 1.89452 1.92715 1.88112 1.89272 1.95533 1.91088 1.89523 1.91429 1.93622 1.90137 1.90596 1.92646 1.87938 1.91097 1.90323 1.95277 1.90695 1.90176 1.88761 1.94293 1.95409 1.88967 1.90291 1.87274 1.89924 2.05530 2.06211 2.16577 1.94341 1.91204 1.83850 1.91161 1.94125 1.91584 1.94375 1.84151 1.91450 1.94077 1.90650 1.91599 2.19130 2.04281 2.04907 2.19725 2.05284 2.03308 1.00683 -1.11042 3.11314 -1.00971 -3.11748 1.10299 0.97341 -1.12043 3.11350 -2.12968 2.05967 0.01041 -0.97356 -3.11447 1.12010 2.12954 -0.01137 -2.05999 3.11181 -0.02850 0.01126 -3.12905 1.00727 -1.09973 3.11758 -3.04443 1.13175 -0.93412 -1.00791 -3.09353 1.10232 3.04008 0.95447 -1.13287 1.38469 -0.75034 -2.84403 -2.68818 1.45998 -0.63372 3.13014 -0.01283 0.01459 -3.12157 -3.13563 0.00733 -0.00273 -3.14038 -0.01039 3.12575 0.00402 -3.14148 3.12879 -0.00923 -0.00243 -3.14045 0.94824 3.06390 -1.15406 3.08779 -1.07974 0.98549 -1.15016 0.96549 3.03072 -0.94924 1.15376 -3.06465 -3.08852 -0.98552 1.07925 1.14915 -3.03104 -0.96627 -0.93681 1.14715 -3.03514 -3.06815 -0.98419 1.11670 1.17390 -3.02532 -0.92443 0.93762 3.03449 -1.14507 -1.17384 0.92304 3.02666 3.06860 -1.11770 0.98591 -1.00942 1.10807 -3.05426 1.11581 -3.04989 -0.92903 -3.10450 -0.98701 1.13385 1.01521 3.06372 -1.10215 3.09854 -1.13615 0.98117 -1.12568 0.92282 3.04013 1.70535 -1.43126 -2.41353 0.73305 -0.35932 2.78725 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000010 0.008321 0.002568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.725163e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 17 18 11 12 16 13 14 15 16 19 16 20 19 20 20 41 42 9 10 21 22 11 23 24 12 25 26 27 28 29 30 17 31 32 18 33 34 19 35 36 37 38 39 40 1.4755 1.4722 1.4779 1.4787 1.3738 1.4855 1.4841 1.4865 1.3869 1.3607 1.3782 1.3644 1.3687 1.3831 1.3722 1.0166 1.0164 1.548 1.5478 1.1063 1.1103 1.5473 1.107 1.1075 1.5467 1.1075 1.1069 1.111 1.1001 1.1001 1.111 1.535 1.1206 1.1039 1.538 1.1064 1.1203 1.5182 1.1164 1.1028 1.1114 1.1028 1.103 1.1116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 11 11 12 13 13 14 16 16 19 20 20 41 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 2 2 2 9 9 27 2 2 2 10 10 29 3 3 3 17 17 31 3 3 3 18 18 33 3 3 3 19 19 35 2 2 4 1 1 1 13 13 37 1 1 1 14 14 39 4 4 6 5 5 6 1 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 18 12 16 16 14 15 15 19 20 20 41 42 42 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 19 35 36 35 36 36 4 5 5 13 37 38 37 38 38 14 39 40 39 40 40 6 15 15 6 7 7 109.5281 115.5549 122.2111 122.193 110.5798 113.2729 112.895 115.4964 114.8235 114.1374 118.8135 119.4525 121.7301 110.6597 110.4141 109.2005 110.4374 109.2038 106.8335 110.9931 110.6147 109.7431 109.0731 108.9283 107.4021 111.0348 109.7538 110.5863 108.9328 109.0568 107.3883 110.4683 108.4986 107.8845 109.4423 111.9166 108.5442 110.417 107.7864 108.443 112.0345 109.488 108.58 109.685 110.9339 108.9395 109.2011 110.3797 107.6812 109.4932 109.0454 111.8815 109.2642 108.9635 108.1511 111.3275 111.9581 108.2841 109.0209 107.2971 108.8116 117.7593 118.1477 124.0928 111.3482 109.5494 105.3367 109.5268 111.2283 109.772 111.3691 105.5111 109.6905 111.1962 109.2354 109.7804 125.5526 117.0439 117.403 125.892 117.6204 116.4869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 18 18 18 17 17 17 12 12 12 16 16 16 11 11 11 16 16 16 11 11 12 12 14 14 14 15 15 15 13 13 13 15 15 15 13 13 13 14 14 14 19 19 16 16 20 20 16 16 20 20 19 19 41 41 42 42 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 3 3 3 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 3 3 35 35 36 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 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 17 17 17 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 19 19 16 16 20 20 19 19 20 20 20 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 13 37 38 14 39 40 9 27 28 9 27 28 10 29 30 10 29 30 4 5 4 5 17 31 32 17 31 32 18 33 34 18 33 34 19 35 36 19 35 36 2 5 6 15 2 4 6 7 4 15 5 7 5 6 5 6 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 2 27 28 2 27 28 2 27 28 2 29 30 2 29 30 2 29 30 1 37 38 1 37 38 1 37 38 1 39 40 1 39 40 1 39 40 4 6 4 6 4 57.6863 -63.62 178.3708 -57.8527 -178.6179 63.1959 55.7794 -64.1892 178.4008 -121.9374 118.094 0.684 -55.7857 -178.4573 64.1734 121.9315 -0.74 -118.1094 178.2328 -1.6341 0.6669 -179.2 57.6998 -63.0201 178.6163 -174.4306 64.8495 -53.5141 -57.736 -177.238 63.1716 174.1881 54.6861 -64.9043 79.2951 -43.0253 -162.9843 -154.0488 83.6308 -36.3281 179.3965 -0.7452 0.8362 -178.8881 -179.6854 0.4568 -0.2142 -179.8798 -0.6131 179.1103 0.2791 -180.052 179.1523 -0.545 -0.1406 -179.8379 54.3289 175.5469 -66.1264 176.9122 -61.8698 56.4569 -65.9065 55.3115 173.6382 -54.3856 66.1091 -175.5918 -176.9553 -56.4606 61.8385 65.8478 -173.6575 -55.3584 -53.6811 65.7183 -173.9131 -175.801 -56.4016 63.967 67.2558 -173.3448 -52.9762 53.7253 173.8765 -65.6027 -67.2541 52.8971 173.4179 175.8258 -64.023 56.4978 -57.8272 63.4923 -174.9869 63.9362 -174.7443 -53.2235 -177.8695 -56.55 64.9708 58.1592 175.5295 -63.1552 177.5264 -65.1033 56.212 -64.5021 52.8682 174.1835 97.825 -81.9223 -138.1745 42.0782 -20.4908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1786999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.072694 0.000000 2.851843 5.512922 0.000000 6.075989 2.396237 3.311440 0.000000 7.468875 2.388482 4.958009 2.446935 0.000000 5.568319 4.160535 3.122915 2.420524 2.457744 0.000000 7.464338 4.750089 5.363985 4.122496 2.363596 2.371936 0.000000 10.632565 2.934005 7.929797 4.675282 4.687790 6.497984 6.854212 0.000000 10.411584 2.503277 7.714525 4.416475 3.660680 5.786033 5.686453 1.534707 0.000000 9.412241 2.503646 6.729698 3.644839 4.424241 5.767503 6.642784 1.534723 2.532774 0.000000 9.419827 1.493585 6.884273 3.748453 2.818463 5.092201 5.018776 2.535459 1.537307 2.944779 0.000000 8.321450 1.493775 5.779224 2.816057 3.742982 5.070810 6.064256 2.535362 2.944473 1.537068 2.490501 0.000000 2.449716 6.509884 1.499310 4.357010 5.449007 3.263326 5.195144 9.030257 8.622256 7.944030 7.755632 7.006712 0.000000 2.451421 6.461351 1.499805 4.327137 6.288680 4.572954 6.854306 8.684219 8.693619 7.339866 7.912910 6.423794 2.458783 0.000000 4.259539 4.852118 1.497183 2.461520 4.285413 2.477538 4.848019 6.951953 6.774419 5.755783 6.188734 5.073743 2.471917 2.468334 0.000000 7.128934 1.391471 4.479165 1.396952 1.389150 2.775830 3.605281 3.936423 3.326784 3.326438 2.487980 2.486876 5.330005 5.608176 3.737564 0.000000 1.444177 7.388877 2.460678 5.446157 6.450122 4.510591 6.187130 10.069985 9.660335 8.983207 8.630579 7.878247 1.535337 2.874355 3.808501 6.334179 0.000000 1.441666 7.347056 2.459894 5.422943 7.155765 5.508617 7.599874 9.769370 9.722749 8.468121 8.768429 7.378242 2.870703 1.538163 3.806568 6.563932 2.395423 0.000000 5.214016 3.614570 2.433816 1.363051 2.766369 1.369341 3.591870 5.908989 5.501646 4.923774 4.836612 4.178864 3.192948 3.704574 1.519160 2.350453 4.449844 4.820826 0.000000 6.730141 3.616556 4.347560 2.742678 1.381659 1.391492 1.382052 5.912128 4.937612 5.492361 4.197804 4.827533 4.514368 5.795986 3.731182 2.342984 5.593484 6.645353 2.331651 0.000000 11.407188 3.928213 8.645227 5.414550 5.432470 7.132957 7.444369 1.106377 2.175546 2.175617 3.492472 3.492343 9.731576 9.372630 7.546125 4.763192 10.858426 10.546981 6.570865 6.572374 0.000000 11.153690 3.383674 8.555081 5.372025 5.379292 7.296210 7.618984 1.107051 2.176312 2.176272 2.850696 2.850884 9.702973 9.245114 7.702555 4.601496 10.634007 10.229077 6.670128 6.676497 1.767996 0.000000 11.401112 3.453757 8.735818 5.461743 4.396566 6.654326 6.229242 2.181248 1.105585 3.493073 2.174735 3.940158 9.583372 9.754810 7.818933 4.286543 10.595871 10.747483 6.497342 5.669503 2.536282 2.479706 0.000000 10.206548 2.815780 7.438324 4.187775 3.321398 5.259165 5.098565 2.178933 1.108586 2.847654 2.174953 3.390088 8.249788 8.484416 6.366549 3.176567 9.404501 9.606265 5.095650 4.427368 2.476464 3.090542 1.767595 0.000000 9.106684 2.816635 6.330577 3.296817 4.202133 5.237822 6.216821 2.178997 2.848019 1.108524 3.391099 2.174621 7.484271 6.979178 5.181407 3.176759 8.655156 8.234466 4.416811 5.080680 2.476417 3.090493 3.860338 2.716893 0.000000 9.801849 3.453980 7.208830 4.379957 5.467642 6.626785 7.680126 2.181295 3.493083 1.105617 3.940149 2.174434 8.521172 7.616171 6.268266 4.285998 9.521758 8.743225 5.648418 6.484320 2.536663 2.479431 4.334868 3.860214 1.767577 0.000000 9.871436 2.105309 7.479410 4.487423 3.723188 5.962363 5.897833 2.836464 2.194877 3.353743 1.112831 2.749993 8.403580 8.420197 6.930751 3.318427 9.139661 9.154155 5.637001 5.093177 3.855621 2.704109 2.514496 3.104481 4.066606 4.162324 0.000000 9.429475 2.149846 6.970885 4.024537 2.382749 4.827768 4.287101 3.506491 2.193912 3.958829 1.114554 3.452380 7.647859 8.144173 6.336688 2.634413 8.498324 8.936092 4.874426 3.712546 4.343806 3.865580 2.530604 2.495992 4.228609 4.998778 1.788705 0.000000 7.439805 2.149723 4.948851 2.378058 4.014002 4.787588 6.189621 3.507409 3.958921 2.194869 3.452443 1.115263 6.280172 5.437360 4.304302 2.631695 7.128866 6.418562 3.680092 4.853396 4.344748 3.866974 4.999188 4.227635 2.496165 2.531961 3.753239 4.286738 0.000000 8.806698 2.104992 6.454570 3.727101 4.476844 5.943016 6.825700 2.837360 3.354293 2.195078 2.750005 1.112774 7.702778 7.008544 5.934897 3.316988 8.417338 7.803566 5.071710 5.632757 3.856550 2.705452 4.163485 4.066447 3.104414 2.514295 2.539315 3.752854 1.788993 0.000000 2.765160 7.267049 2.187417 4.991035 6.134169 3.772893 5.690987 9.613260 9.242289 8.494315 8.508479 7.703232 1.110573 2.777925 2.777003 6.035537 2.181256 3.327598 3.747729 5.104409 10.225355 10.357281 10.216756 8.770561 7.918318 9.037529 9.229735 8.412233 6.948049 8.477190 0.000000 3.410770 6.126333 2.129380 4.122201 4.726433 2.511414 4.171826 8.700721 8.119915 7.762804 7.236808 6.840058 1.114759 3.416598 2.683877 4.864177 2.185528 3.864268 2.878812 3.653485 9.404239 9.401913 9.017623 7.700658 7.295447 8.462244 7.933851 6.992072 6.265534 7.565522 1.790014 0.000000 3.404532 6.041034 2.130091 4.073203 6.276192 4.904352 7.206953 8.076811 8.256093 6.665260 7.528778 5.773782 3.415104 1.111374 2.685217 5.381257 3.861982 2.179481 3.796952 6.015726 8.760425 8.574690 9.335024 8.135528 6.381997 6.820143 7.966972 7.903432 4.718830 6.297510 3.793942 4.241597 0.000000 2.762138 7.224049 2.188904 4.966842 6.945401 5.026390 7.338665 9.269573 9.317871 7.894566 8.665967 7.141558 2.776847 1.110682 2.777228 6.303524 3.327004 2.181100 4.225806 6.344848 9.864014 9.902305 10.393383 9.011697 7.412029 8.129748 9.249326 8.901028 6.142859 7.808208 2.635610 3.793120 1.794226 0.000000 4.581338 5.631938 2.200233 3.261179 4.770958 2.672746 4.917804 7.537234 7.309503 6.395701 6.869671 5.904989 2.608877 3.030877 1.114177 4.426827 4.098013 4.372629 2.160463 4.001610 8.017317 8.379907 8.327878 6.753230 5.672531 6.922493 7.707117 6.946421 5.198853 6.842953 2.478012 2.760635 3.432374 2.951862 0.000000 4.755089 4.804744 2.155510 2.527625 4.753475 3.367586 5.688395 6.595821 6.666047 5.259372 6.206536 4.692504 3.397516 2.524014 1.116684 3.916015 4.587824 4.001674 2.154411 4.468159 7.140544 7.317344 7.753410 6.322293 4.688458 5.604037 6.897540 6.544306 3.796754 5.544763 3.626526 3.763898 2.300252 2.762516 1.792284 0.000000 2.082850 6.973727 2.760614 5.298473 6.124347 4.522703 6.008718 9.772697 9.316004 8.758450 8.162110 7.530311 2.198836 3.313115 4.135970 6.026428 1.104405 2.680291 4.474527 5.404158 10.636197 10.250871 10.208674 9.163748 8.554121 9.325539 8.571194 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5.257315 4.820717 4.167891 3.168435 3.766892 1.518165 2.323637 4.451020 4.889096 0.000000 6.781643 3.571534 4.390183 2.729852 1.364404 1.383142 1.372194 6.238638 5.268849 5.791050 4.175550 4.808415 4.452738 5.836692 3.707347 2.310800 5.578468 6.720022 2.309658 0.000000 11.716100 3.919886 9.034732 5.826074 5.835396 7.690784 7.998920 1.106315 2.194301 2.194433 3.513475 3.513424 10.098658 9.795392 8.080090 5.111392 11.077721 10.804946 7.070766 7.075331 0.000000 11.013157 3.327366 8.543566 5.474093 5.477474 7.442112 7.757006 1.110255 2.181615 2.181493 2.835141 2.834886 9.585501 9.311057 7.842126 4.692491 10.364168 10.112826 6.793806 6.795197 1.779889 0.000000 11.533126 3.433023 8.935390 5.675890 4.649740 6.962027 6.567149 2.197369 1.106994 3.511790 2.176943 3.956161 9.696780 9.996092 8.085665 4.488721 10.620408 10.889513 6.755334 5.965224 2.556341 2.497930 0.000000 10.663089 2.786694 7.897209 4.590737 3.822481 5.840970 5.729816 2.186593 1.107514 2.837998 2.175447 3.382743 8.694666 8.941191 6.849304 3.564098 9.795036 10.010983 5.587421 5.005748 2.508811 3.096770 1.784758 0.000000 9.618123 2.785797 6.852472 3.805688 4.595450 5.826020 6.724541 2.186532 2.837948 1.107468 3.381431 2.174911 8.001060 7.528511 5.788176 3.562910 9.085500 8.677642 4.991143 5.579996 2.509164 3.096732 3.857912 2.681544 0.000000 9.927824 3.432616 7.402050 4.636985 5.675692 6.942491 7.955650 2.196790 3.511564 1.106925 3.955318 2.176120 8.672310 7.879768 6.601195 4.488029 9.540658 8.835571 5.948480 6.744136 2.555855 2.497629 4.362120 3.857561 1.784508 0.000000 9.589479 2.111932 7.270334 4.347799 3.535202 5.754287 5.648172 2.837315 2.184700 3.377994 1.110995 2.785318 8.000679 8.325107 6.758554 3.190869 8.684806 8.978598 5.453904 4.865918 3.849820 2.669999 2.484409 3.091485 4.067774 4.188977 0.000000 9.404867 2.095902 6.929107 3.930485 2.282442 4.717879 4.179809 3.518017 2.207961 3.941531 1.100087 3.418776 7.462753 8.167406 6.225796 2.550626 8.347002 8.972872 4.760233 3.598336 4.368965 3.859699 2.565110 2.494170 4.176922 4.984590 1.794966 0.000000 7.440484 2.095352 4.894411 2.271984 3.921456 4.689824 6.068436 3.518707 3.942443 2.208839 3.417682 1.100051 6.133166 5.511758 4.222238 2.549303 6.982666 6.450122 3.580116 4.738031 4.369965 3.860129 4.985325 4.178231 2.494955 2.566312 3.760375 4.187626 0.000000 8.448105 2.111968 6.155466 3.536038 4.339794 5.740752 6.630354 2.837117 3.378224 2.184741 2.784539 1.111008 7.264221 6.833763 5.714292 3.190832 7.900560 7.510182 4.860476 5.440604 3.849735 2.669536 4.188839 4.068318 3.091495 2.484869 2.607338 3.760568 1.795351 0.000000 2.772635 7.188352 2.156870 4.943802 6.021884 3.696654 5.534783 9.899808 9.492717 8.811786 8.396727 7.634084 1.120597 2.739118 2.803959 5.941351 2.177950 3.303216 3.716266 4.993898 10.745017 10.376339 10.413956 9.280573 8.543753 9.333029 8.878299 8.214260 6.853697 8.128591 0.000000 3.440428 5.959683 2.118966 3.986399 4.580716 2.491579 4.079077 8.815344 8.252003 7.914394 7.020885 6.629302 1.103936 3.393647 2.677652 4.691860 2.180638 3.861088 2.817605 3.565746 9.734135 9.223214 9.087058 8.131269 7.769387 8.557624 7.434963 6.739364 6.036590 7.049911 1.796067 0.000000 3.432531 6.253792 2.120889 4.205658 6.420260 4.984810 7.266393 8.394988 8.587933 7.007834 7.705249 5.930899 3.396687 1.106392 2.680703 5.539143 3.858496 2.170762 3.895496 6.115043 9.185202 8.721339 9.632174 8.585783 6.910682 7.111027 8.022904 8.028681 4.891712 6.256242 3.753337 4.221776 0.000000 2.774420 7.346018 2.167175 5.059689 6.977621 5.007752 7.262920 9.680379 9.678615 8.336198 8.761956 7.282263 2.753982 1.120254 2.810362 6.377175 3.313008 2.177165 4.274278 6.328763 10.451374 10.115087 10.714648 9.531743 8.085729 8.566181 9.192990 8.899635 6.279221 7.730337 2.575951 3.760266 1.803137 0.000000 4.622782 5.595958 2.167273 3.277534 4.754164 2.645078 4.881718 8.001541 7.694435 6.841103 6.885746 5.936647 2.659504 2.963784 1.116406 4.413962 4.137010 4.337618 2.157767 3.975680 8.712575 8.643641 8.694821 7.330271 6.376924 7.372530 7.568423 6.831929 5.126208 6.677626 2.530438 2.835471 3.334633 2.878335 0.000000 4.809247 4.748174 2.110541 2.502302 4.711457 3.334115 5.633025 6.924044 6.925849 5.596137 6.187001 4.683393 3.397813 2.542871 1.102801 3.875407 4.574754 3.990379 2.125225 4.419762 7.645583 7.476201 7.991882 6.717964 5.252732 5.945401 6.762435 6.415945 3.712369 5.356162 3.685175 3.731186 2.284482 2.880402 1.804588 0.000000 2.123583 6.862226 2.745695 5.156179 6.061186 4.589828 6.028948 9.641966 9.302009 8.700739 7.935503 7.235639 2.175271 3.286997 4.097519 5.891770 1.111353 2.683993 4.449967 5.421487 10.656102 9.792980 10.109870 9.448876 8.824637 9.147507 8.027694 7.840950 6.608403 7.305440 3.098449 2.494269 4.077610 4.002948 4.647744 4.795826 0.000000 2.062554 8.144997 3.435979 6.228777 6.969729 5.056207 6.374887 10.989696 10.537116 10.029346 9.210548 8.636820 2.190543 3.852412 4.657823 7.003868 1.102845 3.333307 5.211010 6.031532 11.961342 11.255457 11.351593 10.538067 10.002235 10.534724 9.434033 8.982761 7.969201 8.849869 2.485431 2.569873 4.890749 4.097076 4.794442 5.504212 1.811241 0.000000 2.062140 8.352689 3.434821 6.362527 8.259413 6.607460 8.705952 10.658858 10.790081 9.343552 9.724854 8.122709 3.853259 2.192853 4.653397 7.578143 3.335831 1.102998 5.842986 7.768562 11.524534 10.854537 11.776268 10.877107 9.361205 9.423136 9.889423 9.957808 7.159113 8.245435 4.091481 4.894561 2.557792 2.481597 5.090312 4.663896 3.670565 4.113176 0.000000 2.122654 7.004830 2.736732 5.246191 6.962662 5.646576 7.578306 9.409723 9.469007 8.221792 8.291214 6.861701 3.278076 2.174241 4.086081 6.298596 2.681752 1.111570 4.892202 6.613906 10.356025 9.511340 10.392597 9.670852 8.383414 8.379498 8.346511 8.515115 6.017681 6.861360 3.989542 4.077618 2.474344 3.095329 4.825345 4.216811 2.476518 3.669082 1.811637 0.000000 7.224766 5.591274 5.357578 4.669122 3.260619 2.503231 1.016561 8.147777 7.021443 7.802155 5.983785 6.869487 4.840961 6.804449 4.873302 4.372245 5.878869 7.557388 3.857522 2.064195 8.926229 8.719784 7.565118 6.657436 7.516988 8.778615 6.634893 5.192913 6.782482 7.475589 5.112665 3.791788 7.348516 7.095929 4.760551 5.804190 5.905806 5.961546 8.606280 7.615407 0.000000 8.368294 4.806629 6.291217 4.694210 2.525385 3.271346 1.016444 7.095933 5.795304 7.060732 4.790830 6.240663 6.056698 7.768119 5.719026 3.889533 7.016698 8.518336 4.375351 2.070674 7.858897 7.607575 6.158198 5.510676 6.891823 8.111709 5.404172 3.834016 6.438807 6.773001 6.529620 5.015907 8.131903 8.227833 5.844803 6.477792 6.805176 7.229345 9.596711 8.378924 1.775780 0.000000 0.6137508 0.1564213 0.1333387 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11589 LenP2D= 36449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -910.779915433822 -910.849976302250 -0.070060868428 -911.099793033533 -0.249816731283 -911.102180888483 -0.002387854950 -911.112541641904 -0.010360753420 -911.113889749522 -0.001348107618 -911.113981853724 -0.000092104202 -911.113991641110 -0.000009787386 -911.113932190386 0.000059450725 -911.113932124977 0.000000065409 -911.113932747981 -0.000000623004 -911.113933118123 -0.000000370142 -911.113933153829 -0.000000035707 -911.113933154836 -0.000000001007 -911.113933155146 -0.000000000310 -911.113933155114 0.000000000032 -911.113933155 16 9.067412135509e+02 -5.302048439522e+03 1.894956611922e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51803074e+00 -1.19784350e-01 4.76045358e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019894701 -0.002353048 0.000778552 0.001538672 -0.011487098 0.015529517 -0.008665318 -0.004469306 0.016571357 0.006826072 0.005557016 -0.003500917 -0.004326613 -0.001719740 0.002957586 0.002714643 -0.006284093 -0.006144599 -0.004443927 0.011700202 0.000244401 0.006682737 0.001211678 0.005653407 0.003646618 -0.004384258 0.001294703 -0.001211891 0.000810818 0.005641416 -0.002613611 -0.002778696 -0.015250589 -0.012985773 0.007703284 -0.005886519 0.011014531 -0.000227260 -0.015047202 0.007153154 0.007588909 -0.008734836 0.006977658 0.004657765 -0.001986586 -0.014671236 -0.006948408 -0.009081407 -0.003214372 -0.009304722 0.000847678 -0.004734572 0.005310543 0.007759835 0.014876218 -0.002537502 0.005151692 0.003104425 0.011823723 0.007611919 0.000565908 0.000062175 0.000482446 -0.000421755 0.001357531 -0.002011660 0.000796923 0.000479390 -0.001865347 -0.001912127 0.000604373 -0.000529933 -0.000642490 -0.000833602 -0.001747769 -0.000478835 0.001894368 -0.000592200 0.000259899 -0.000825871 0.003257397 -0.004772468 0.006554324 0.006413376 0.007336819 -0.006375012 -0.004770991 0.001714999 -0.002209517 0.001927967 -0.002282495 0.001331335 0.005000040 -0.003115073 0.004281005 0.002767288 -0.001211368 -0.002451212 -0.001287908 -0.002120000 -0.003640826 0.001998312 -0.003325657 -0.000888796 -0.002531625 -0.000565666 -0.004425924 -0.008618917 0.005575665 -0.001528887 -0.002921943 0.005558651 -0.004108949 -0.002610429 0.004609462 0.005613046 0.001809756 0.005123098 0.004077625 -0.000050151 -0.008304177 -0.004245343 0.004149140 0.009837974 0.001408960 -0.002676258 0.019894701 0.006091276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.125160794587 -911.125195786324 -0.000034991738 -911.125195656329 0.000000129995 -911.125195931865 -0.000000275536 -911.125195953566 -0.000000021701 -911.125195960107 -0.000000006541 -911.125195960207 -0.000000000100 -911.125195960203 0.000000000004 -911.125195960262 -0.000000000059 -911.125195960 9 9.068076095828e+02 -5.287118417689e+03 1.887410648583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 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= 29890 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 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 -18.746546 -14.027921 -14.018137 -13.989110 -13.985658 -13.985198 -13.984443 -10.005040 -9.999201 -9.967415 -9.928691 -9.926215 -9.925877 -9.923998 -9.915392 -9.913199 -9.904082 -9.898085 -9.897613 -9.896947 -0.939004 -0.919276 -0.882359 -0.850349 -0.828017 -0.803368 -0.781078 -0.723698 -0.690530 -0.686455 -0.668375 -0.630132 -0.602477 -0.576727 -0.574714 -0.565520 -0.545986 -0.518495 -0.504180 -0.491530 -0.479820 -0.453925 -0.443648 -0.438053 -0.411597 -0.408528 -0.408053 -0.405919 -0.404202 -0.401065 -0.389525 -0.377539 -0.369510 -0.369116 -0.350637 -0.349098 -0.343514 -0.335703 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0.28267 1.15962 0.83046 0.87511 0.71870 1.06669 0.91730 0.98373 0.27121 0.00671 0.30625 1.15972 0.83035 0.88263 0.74099 1.00948 1.01621 0.91764 0.18723 0.17402 0.20426 1.15907 0.83134 0.82384 0.72018 1.03176 0.99317 1.13004 0.23564 0.23332 0.42870 1.17430 0.81429 0.72325 0.62315 0.88003 0.87354 0.89990 0.13638 0.11077 0.16717 1.17430 0.81426 0.72475 0.61636 0.88596 0.88250 0.88932 0.12566 0.12468 0.13920 1.17429 0.81426 0.72475 0.61591 0.85242 0.92428 0.88169 0.04411 0.20048 0.14426 1.17430 0.81422 0.73102 0.64192 0.77822 0.97951 0.88354 0.04935 0.21336 0.13017 1.17430 0.81422 0.73119 0.64370 0.96006 0.78892 0.89213 0.14163 0.09723 0.15561 1.17431 0.81418 0.73345 0.61346 0.90767 0.84729 0.88634 0.12892 0.11423 0.11823 1.17434 0.81421 0.73503 0.60455 0.86370 0.88584 0.88369 0.11578 0.13724 0.12826 1.17429 0.81409 0.73152 0.68770 0.83931 0.95138 0.86258 0.06621 0.17962 0.13002 1.17439 0.81428 0.78076 0.23432 0.86555 0.86170 0.81482 0.08301 0.05843 0.18203 1.17441 0.81415 0.74440 0.61480 0.83635 0.86789 0.88094 0.12171 0.13751 0.13198 1.17441 0.81414 0.74458 0.61099 0.90307 0.80869 0.87342 0.15517 0.11103 0.12037 1.17451 0.81399 0.78786 0.32305 0.89553 0.83896 0.78153 -0.00938 0.14633 0.15039 1.17444 0.81426 0.78574 0.21905 0.87413 0.85378 0.80048 0.24979 0.06035 0.15674 0.51499 0.26467 0.51284 0.29698 0.51327 0.28650 0.51223 0.27833 0.51222 0.27813 0.51324 0.28563 0.51304 0.28345 0.50879 0.22284 0.50760 0.21686 0.51316 0.28419 0.50923 0.30859 0.50999 0.23864 0.51421 0.27461 0.50970 0.30307 0.50932 0.29277 0.51242 0.26735 0.51220 0.29495 0.51610 0.27414 0.51610 0.27429 0.51198 0.29559 0.48806 0.17944 0.48900 0.18304 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 O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249517 -0.118108 -0.101918 -0.112228 -0.135782 -0.122528 -0.587059 -0.402774 -0.377000 -0.376455 -0.395606 -0.398985 -0.338099 -0.342634 -0.436721 0.130716 -0.324148 -0.315874 0.097239 0.011250 0.220337 0.190177 0.200230 0.209436 0.209652 0.201128 0.203512 0.268370 0.275540 0.202654 0.182175 0.251368 0.211183 0.187227 0.197902 0.220231 0.192848 0.209764 0.209606 0.192431 0.332497 0.327963 0.00000 1.71272159e+00 -1.22946374e-01 3.23060645e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3533 -0.3125 0.0821 4.3653 -126.8058 -104.3248 -116.0742 2.7686 -6.8314 8.2281 -11.0709 11.4102 -0.3393 2.7686 -6.8314 8.2281 196.3444 -85.2272 28.4288 9.6459 -1.1794 40.3091 3.6270 -26.4848 -17.9838 -4.9759 -8991.2476 -1587.6864 -728.3855 -335.1309 -431.1631 -452.8594 -131.8682 -193.1301 -251.5379 -1547.4809 -1451.1005 -374.2572 -12.2233 -94.3320 -132.3131 0 -911.125196 3.501E-9 2.397E-5 -8.2309063,8.4831747,-0.2522684,2.0584062,-5.07901,6.1173763 C01 [X(C13H22N6O1)] 1.7127216 -0.1229464 0.0323061 @ -0.000009991 -0.000007503 -0.000000827 -0.000001462 0.000012829 -0.000004403 -0.000007606 0.000034463 -0.000031774 -0.000034496 -0.000009225 -0.000028328 -0.000037282 0.000031638 -0.000073359 -0.000020765 0.000000202 -0.000044849 -0.000003308 -0.000010508 -0.000027736 0.000005511 -0.000006921 0.000002606 0.000032514 -0.000015037 0.000003166 0.000002613 0.000008681 0.000039515 -0.000009104 -0.000005538 -0.000045721 -0.000039562 0.000028972 -0.000025764 -0.000019351 0.000005401 0.000025679 0.000034014 -0.000048330 0.000005316 0.000024739 -0.000040483 0.000042068 0.000054384 -0.000052092 0.000089154 -0.000006471 0.000017182 -0.000005367 -0.000009882 0.000028707 0.000007262 0.000001061 0.000043738 -0.000021045 0.000048840 -0.000050266 0.000107612 0.000009449 -0.000009811 0.000005429 -0.000003339 -0.000009920 0.000005981 -0.000010021 0.000000979 0.000000833 -0.000006356 -0.000009139 -0.000003937 -0.000001241 -0.000010728 0.000000124 0.000002650 -0.000015570 -0.000003048 0.000008003 0.000000606 0.000006826 -0.000001855 0.000001650 0.000008757 0.000009271 -0.000017342 0.000010616 0.000013950 -0.000005728 0.000014304 0.000006871 0.000003816 -0.000017555 -0.000005834 -0.000005063 -0.000005927 0.000000936 0.000005947 0.000012533 0.000000589 0.000011794 -0.000001249 -0.000007834 0.000003525 -0.000012651 -0.000013940 0.000010857 -0.000000409 0.000001557 0.000009299 -0.000008559 0.000004715 0.000008016 -0.000003012 0.000004653 0.000006763 0.000006526 0.000005095 0.000012623 0.000008451 -0.000014616 0.000020983 -0.000019076 -0.000007101 0.000020534 -0.000018162 256.1786999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210896 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H22N6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1786999999999 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7016.inp" -scrdir="/scratch/" chk=000210896-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 000210896 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 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000065 0.082352 0.026660 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.270463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1581.7750050792 244 568 244 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 42 42 42 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 0 256.1786999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.141543 0.000000 2.901025 5.546660 0.000000 6.104449 2.363349 3.318378 0.000000 7.505768 2.360710 4.992266 2.442421 0.000000 5.649901 4.130685 3.185921 2.426974 2.446919 0.000000 7.472501 4.700123 5.379919 4.101919 2.341045 2.342848 0.000000 10.780620 2.914267 8.156632 4.956127 4.962759 6.862015 7.207488 0.000000 10.616990 2.485466 7.962936 4.671812 3.957458 6.130960 6.045669 1.548004 0.000000 9.623117 2.484861 6.984403 3.945877 4.673602 6.117769 6.951056 1.547818 2.546128 0.000000 9.395550 1.477858 6.880974 3.744226 2.812131 5.082224 4.994010 2.550832 1.547320 2.959488 0.000000 8.278457 1.478715 5.744017 2.807685 3.740256 5.067913 6.042599 2.550791 2.960517 1.546682 2.501211 0.000000 2.486438 6.419426 1.485530 4.277524 5.356154 3.249627 5.107737 9.193662 8.797270 8.148762 7.612431 6.868047 0.000000 2.486489 6.579307 1.484071 4.394903 6.353980 4.615114 6.852982 8.962762 8.980445 7.652581 7.986639 6.488784 2.441142 0.000000 4.320040 4.819735 1.486481 2.456547 4.264563 2.467927 4.810495 7.295581 7.072964 6.107214 6.176866 5.065858 2.482218 2.475598 0.000000 7.153126 1.373788 4.492924 1.386853 1.378165 2.756955 3.568809 4.187320 3.578322 3.577547 2.497156 2.497695 5.223174 5.681693 3.713665 0.000000 1.475494 7.323422 2.469681 5.368254 6.387417 4.546814 6.145925 10.110791 9.763415 9.089060 8.469264 7.697847 1.535018 2.871436 3.819673 6.241172 0.000000 1.472180 7.460747 2.468006 5.460224 7.232679 5.591538 7.639149 9.903080 9.925504 8.652261 8.801182 7.364741 2.868984 1.537958 3.815887 6.623495 2.407610 0.000000 5.289186 3.577254 2.481125 1.360651 2.746478 1.368653 3.558557 6.236102 5.798704 5.257314 4.820716 4.167889 3.168435 3.766892 1.518165 2.323636 4.451021 4.889096 0.000000 6.781643 3.571534 4.390182 2.729852 1.364404 1.383142 1.372195 6.238638 5.268848 5.791049 4.175550 4.808415 4.452737 5.836691 3.707346 2.310799 5.578468 6.720022 2.309657 0.000000 11.716100 3.919886 9.034731 5.826074 5.835396 7.690783 7.998920 1.106314 2.194301 2.194433 3.513474 3.513424 10.098657 9.795391 8.080090 5.111392 11.077721 10.804945 7.070765 7.075330 0.000000 11.013158 3.327367 8.543566 5.474094 5.477475 7.442113 7.757007 1.110255 2.181616 2.181494 2.835141 2.834887 9.585501 9.311057 7.842126 4.692492 10.364168 10.112827 6.793806 6.795197 1.779889 0.000000 11.533126 3.433022 8.935390 5.675889 4.649739 6.962027 6.567149 2.197368 1.106994 3.511790 2.176943 3.956161 9.696779 9.996092 8.085665 4.488721 10.620408 10.889512 6.755333 5.965224 2.556340 2.497931 0.000000 10.663089 2.786694 7.897208 4.590737 3.822481 5.840970 5.729817 2.186592 1.107514 2.837998 2.175447 3.382742 8.694666 8.941190 6.849304 3.564099 9.795036 10.010983 5.587420 5.005748 2.508810 3.096771 1.784758 0.000000 9.618123 2.785797 6.852471 3.805687 4.595450 5.826020 6.724542 2.186532 2.837948 1.107467 3.381431 2.174911 8.001060 7.528510 5.788176 3.562910 9.085500 8.677642 4.991142 5.579996 2.509164 3.096732 3.857912 2.681544 0.000000 9.927824 3.432616 7.402050 4.636984 5.675692 6.942491 7.955651 2.196791 3.511565 1.106926 3.955318 2.176121 8.672310 7.879768 6.601196 4.488030 9.540658 8.835571 5.948480 6.744136 2.555855 2.497629 4.362120 3.857561 1.784508 0.000000 9.589479 2.111932 7.270333 4.347799 3.535202 5.754287 5.648173 2.837315 2.184700 3.377994 1.110994 2.785318 8.000678 8.325107 6.758553 3.190869 8.684806 8.978598 5.453903 4.865918 3.849820 2.669999 2.484409 3.091485 4.067774 4.188977 0.000000 9.404868 2.095902 6.929107 3.930485 2.282443 4.717880 4.179810 3.518016 2.207960 3.941531 1.100087 3.418776 7.462753 8.167406 6.225796 2.550627 8.347002 8.972872 4.760233 3.598337 4.368965 3.859699 2.565110 2.494170 4.176922 4.984590 1.794966 0.000000 7.440484 2.095353 4.894411 2.271984 3.921455 4.689824 6.068437 3.518707 3.942443 2.208838 3.417682 1.100051 6.133166 5.511758 4.222238 2.549304 6.982666 6.450122 3.580116 4.738031 4.369964 3.860129 4.985325 4.178231 2.494954 2.566312 3.760375 4.187627 0.000000 8.448105 2.111969 6.155465 3.536038 4.339794 5.740752 6.630355 2.837117 3.378224 2.184741 2.784539 1.111008 7.264221 6.833763 5.714292 3.190833 7.900559 7.510182 4.860475 5.440604 3.849735 2.669537 4.188839 4.068318 3.091494 2.484869 2.607338 3.760569 1.795351 0.000000 2.772636 7.188351 2.156870 4.943802 6.021883 3.696653 5.534782 9.899808 9.492716 8.811785 8.396727 7.634084 1.120597 2.739118 2.803958 5.941350 2.177951 3.303216 3.716266 4.993897 10.745017 10.376340 10.413956 9.280573 8.543752 9.333029 8.878299 8.214260 6.853697 8.128590 0.000000 3.440428 5.959683 2.118966 3.986399 4.580715 2.491579 4.079077 8.815343 8.252002 7.914394 7.020884 6.629301 1.103936 3.393647 2.677651 4.691860 2.180639 3.861088 2.817604 3.565745 9.734134 9.223214 9.087058 8.131268 7.769387 8.557624 7.434962 6.739364 6.036590 7.049910 1.796067 0.000000 3.432531 6.253793 2.120889 4.205658 6.420260 4.984810 7.266393 8.394989 8.587933 7.007834 7.705249 5.930899 3.396687 1.106392 2.680703 5.539143 3.858496 2.170762 3.895496 6.115043 9.185202 8.721339 9.632174 8.585783 6.910682 7.111027 8.022904 8.028682 4.891712 6.256242 3.753337 4.221776 0.000000 2.774420 7.346018 2.167176 5.059689 6.977621 5.007752 7.262920 9.680379 9.678615 8.336198 8.761956 7.282262 2.753982 1.120254 2.810362 6.377175 3.313008 2.177165 4.274279 6.328763 10.451373 10.115087 10.714647 9.531743 8.085729 8.566181 9.192990 8.899635 6.279221 7.730337 2.575951 3.760266 1.803137 0.000000 4.622783 5.595957 2.167273 3.277534 4.754163 2.645077 4.881718 8.001541 7.694434 6.841103 6.885745 5.936646 2.659504 2.963783 1.116406 4.413961 4.137011 4.337618 2.157767 3.975680 8.712575 8.643641 8.694820 7.330271 6.376923 7.372529 7.568422 6.831929 5.126208 6.677625 2.530437 2.835471 3.334634 2.878335 0.000000 4.809246 4.748174 2.110541 2.502302 4.711456 3.334115 5.633024 6.924044 6.925849 5.596137 6.187001 4.683392 3.397813 2.542870 1.102801 3.875407 4.574753 3.990379 2.125225 4.419762 7.645583 7.476201 7.991881 6.717964 5.252732 5.945401 6.762435 6.415945 3.712369 5.356162 3.685174 3.731185 2.284483 2.880402 1.804587 0.000000 2.123583 6.862226 2.745695 5.156180 6.061186 4.589827 6.028948 9.641967 9.302009 8.700739 7.935503 7.235639 2.175271 3.286997 4.097519 5.891770 1.111353 2.683993 4.449967 5.421487 10.656102 9.792981 10.109870 9.448877 8.824637 9.147507 8.027695 7.840951 6.608404 7.305440 3.098450 2.494270 4.077611 4.002948 4.647744 4.795826 0.000000 2.062554 8.144997 3.435979 6.228778 6.969729 5.056206 6.374887 10.989696 10.537116 10.029346 9.210548 8.636819 2.190543 3.852412 4.657822 7.003868 1.102845 3.333306 5.211010 6.031532 11.961342 11.255457 11.351593 10.538067 10.002235 10.534724 9.434033 8.982761 7.969201 8.849869 2.485431 2.569874 4.890749 4.097075 4.794442 5.504212 1.811241 0.000000 2.062139 8.352689 3.434821 6.362527 8.259413 6.607460 8.705951 10.658858 10.790081 9.343551 9.724853 8.122709 3.853259 2.192853 4.653396 7.578142 3.335831 1.102998 5.842986 7.768562 11.524534 10.854537 11.776267 10.877107 9.361205 9.423136 9.889423 9.957808 7.159113 8.245434 4.091482 4.894561 2.557792 2.481597 5.090312 4.663896 3.670565 4.113176 0.000000 2.122654 7.004830 2.736732 5.246192 6.962662 5.646576 7.578306 9.409724 9.469007 8.221792 8.291213 6.861700 3.278077 2.174242 4.086081 6.298595 2.681752 1.111570 4.892202 6.613906 10.356025 9.511341 10.392597 9.670852 8.383413 8.379498 8.346511 8.515116 6.017681 6.861359 3.989543 4.077618 2.474343 3.095329 4.825345 4.216811 2.476519 3.669083 1.811637 0.000000 7.224767 5.591274 5.357578 4.669123 3.260619 2.503232 1.016560 8.147777 7.021442 7.802155 5.983785 6.869487 4.840961 6.804449 4.873302 4.372245 5.878869 7.557388 3.857523 2.064196 8.926229 8.719785 7.565118 6.657436 7.516988 8.778616 6.634893 5.192913 6.782482 7.475590 5.112664 3.791788 7.348517 7.095929 4.760552 5.804190 5.905806 5.961546 8.606280 7.615407 0.000000 8.368295 4.806628 6.291216 4.694211 2.525386 3.271347 1.016445 7.095933 5.795304 7.060731 4.790830 6.240662 6.056698 7.768119 5.719026 3.889533 7.016699 8.518336 4.375351 2.070674 7.858897 7.607576 6.158198 5.510676 6.891823 8.111709 5.404172 3.834017 6.438807 6.773002 6.529620 5.015907 8.131903 8.227833 5.844803 6.477792 6.805177 7.229345 9.596711 8.378925 1.775780 0.000000 C13H22N6O 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 0 256.1786999999999 AuxInfo=1/0/N:8,9,10,11,12,13,14,17,18,15,19,20,16,7,6,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:11.3,12.3,13.3,15.2,16.2,17.2/rA:42ONNN2N2N2NCCCCCCCCC3CCC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s2s10;s3;s3;s3;s2s4s5;s1s13;s1s14;s4s6s15;s5s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s17;s17;s18;s18;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6137509 0.1564213 0.1333387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11589 LenP2D= 36449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 2.08D-03 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 233 234 235 235 235 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -910.797879207275 -910.869740315152 -0.071861107878 -911.110765923609 -0.241025608456 -911.113809121515 -0.003043197906 -911.123406945793 -0.009597824278 -911.124797439219 -0.001390493426 -911.124903339894 -0.000105900675 -911.124916196537 -0.000012856643 -911.125076099777 -0.000159903240 -911.125076027369 0.000000072408 -911.125076661104 -0.000000633735 -911.125076794329 -0.000000133225 -911.125076839510 -0.000000045181 -911.125076840968 -0.000000001458 -911.125076841156 -0.000000000188 -911.125076841212 -0.000000000056 -911.125076841 16 9.068080999949e+02 -5.287118910887e+03 1.887410728971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 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= 29890 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086276. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.06D+02 8.84D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.08D+02 2.02D+00. 126 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 2.66D-01 4.84D-02. 126 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.31D-04 9.05D-04. 71 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.41D-08 1.16D-05. 9 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.25D-12 8.59D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 3.55D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 586 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.920 15.205 204.096 14.145 -3.050 132.538 352.970 41.035 375.467 43.694 -0.496 227.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3462.100S 2017-11-20T12:15:45.000+01:00 -18.74654 -14.02794 -14.01813 -13.98911 -13.98566 -13.98518 -13.98444 -10.00503 -9.99920 -9.96741 -9.92868 -9.92621 -9.92588 -9.92401 -9.91539 -9.91319 -9.90408 -9.89808 -9.89761 -9.89695 -0.93901 -0.91927 -0.88236 -0.85035 -0.82801 -0.80337 -0.78108 -0.72370 -0.69053 -0.68646 -0.66837 -0.63013 -0.60247 -0.57673 -0.57472 -0.56552 -0.54598 -0.51849 -0.50418 -0.49153 -0.47982 -0.45392 -0.44365 -0.43802 -0.41160 -0.40853 -0.40805 -0.40592 -0.40420 -0.40106 -0.38952 -0.37754 -0.36951 -0.36912 -0.35064 -0.34910 -0.34352 -0.33571 -0.32476 -0.32080 -0.31033 -0.30388 -0.30281 -0.29517 -0.29058 -0.28370 -0.28249 -0.27607 -0.24544 -0.21124 -0.20503 -0.20012 -0.19058 -0.18800 -0.15784 -0.05224 -0.02984 0.06314 0.06791 0.07819 0.09117 0.09404 0.09883 0.10256 0.10475 0.11040 0.11138 0.11481 0.11636 0.12104 0.13321 0.13933 0.14355 0.14726 0.15267 0.15896 0.16152 0.16480 0.17064 0.17151 0.17958 0.17979 0.18282 0.18813 0.19175 0.19654 0.19908 0.20357 0.20757 0.21103 0.21249 0.21847 0.22387 0.22481 0.22829 0.23333 0.24457 0.25426 0.26228 0.27551 0.28167 0.28540 0.29092 0.29875 0.30033 0.30947 0.31690 0.31911 0.32374 0.32907 0.33723 0.33815 0.34358 0.35403 0.35868 0.36486 0.37189 0.37717 0.38685 0.38930 0.39465 0.40463 0.40967 0.41389 0.41921 0.42356 0.43386 0.44505 0.45225 0.45612 0.46897 0.47150 0.47433 0.48752 0.50101 0.51268 0.52788 0.52961 0.53624 0.54563 0.56094 0.58867 0.61443 0.64184 0.66132 0.66733 0.68213 0.70232 0.70852 0.73482 0.74168 0.76012 0.76930 0.79415 0.80789 0.81005 0.83166 0.84254 0.86541 0.86746 0.88345 0.90503 0.91044 0.91963 0.92594 0.93376 0.94321 0.95998 0.96440 0.97213 1.01395 1.01998 1.02659 1.03609 1.04777 1.05598 1.07698 1.08930 1.10391 1.11299 1.12830 1.13719 1.14501 1.15005 1.15863 1.16467 1.18570 1.19840 1.20270 1.21498 1.23464 1.25953 1.27755 1.32084 1.33968 1.37501 1.40659 1.44431 1.45034 1.50056 1.50543 1.52504 1.56798 1.71836 22.42596 22.46156 22.46276 22.49047 22.51797 22.56506 22.57767 22.60587 22.60667 22.65926 22.66263 22.66393 22.66982 31.45417 31.49706 31.52572 31.54467 31.56359 31.58175 41.53492 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 O N N N N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.249582 -0.117922 -0.101755 -0.112433 -0.135774 -0.122730 -0.587141 -0.402616 -0.376992 -0.376655 -0.395673 -0.398996 -0.337813 -0.342884 -0.436791 0.130762 -0.324237 -0.315611 0.097187 0.011540 0.220323 0.190164 0.200208 0.209448 0.209715 0.201157 0.203507 0.268412 0.275529 0.202684 0.182093 0.251327 0.211232 0.187196 0.197872 0.220276 0.192825 0.209784 0.209585 0.192326 0.332489 0.327963 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 N N N N N N C C C C C C C C C C C C C -0.249582 -0.117922 -0.101755 -0.112433 -0.135774 -0.122730 0.073311 0.007871 0.032665 0.034217 0.076246 0.079217 0.095607 0.055545 -0.018644 0.130762 0.078372 0.086301 0.097187 0.011540 0.00000 -1.68198865e+00 3.41501719e-01 5.75507616e-02 2.37920151e+02 1.52053506e+01 2.04095744e+02 1.41454297e+01 -3.05028268e+00 1.32538251e+02 -11.9228 -4.8355 -0.0006 -0.0001 0.0005 9.1024 20.7183 27.4533 42.3854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1520 26.8830 42.2675 48.3023 68.5733 117.5941 136.9923 154.7508 192.8691 206.5317 225.8269 239.5470 247.8772 263.3516 291.9656 318.2810 350.0178 380.9590 392.5393 395.0903 428.2778 443.8382 465.6971 477.9315 492.2641 534.7604 546.9224 561.9487 575.4007 595.2900 628.9624 702.6564 713.7438 770.1253 799.0659 805.1991 807.3197 818.9178 840.7369 848.2500 850.5974 892.7172 899.0245 902.8476 941.9928 949.8169 976.9317 996.9784 1007.0576 1028.9426 1032.5385 1044.5363 1054.2385 1084.2383 1086.9121 1099.3390 1102.1667 1122.9576 1126.5399 1141.5528 1155.5595 1166.1369 1190.0129 1211.2497 1233.3691 1249.5669 1254.8438 1268.3894 1274.7691 1277.9617 1292.4079 1294.7926 1324.3801 1327.0063 1336.2917 1337.5787 1343.2620 1345.6704 1351.7034 1360.9426 1366.7960 1369.7776 1394.5644 1431.5115 1441.3243 1444.9869 1449.2595 1455.1464 1455.4659 1462.5518 1464.1710 1464.9696 1468.4043 1470.6686 1476.2712 1524.1659 1548.2046 1613.5252 2851.6326 2860.5444 2894.3210 2953.6685 2954.1035 2957.5882 2958.4659 2966.9464 2985.8931 2986.6528 3027.6909 3035.7263 3046.4133 3053.0593 3054.7847 3070.3273 3075.8938 3079.6412 3099.3730 3100.5027 3555.3370 3716.0441 3.7238 3.9504 3.8357 4.0451 3.8279 4.0878 3.7008 7.0099 5.0542 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