Gaussian 09 GINC-KIMIK2031 CBGUSER 000199132 EM64L-G09RevD.01 2-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 222.1772999999999 0 1 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27459.inp" -scrdir="/scratch/" chk=000199132.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 000199132 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 17 39 4 10 13 4 5 6 8 7 19 9 20 21 11 22 23 12 24 25 14 15 10 26 27 28 29 12 30 31 32 33 14 34 35 16 17 36 18 37 18 38 1.3778 0.9867 1.4985 1.4978 1.4936 1.5656 1.5547 1.546 1.5231 1.5404 1.1214 1.5337 1.1061 1.1062 1.5336 1.107 1.1073 1.533 1.1063 1.1071 1.4151 1.3974 1.5393 1.1086 1.1051 1.11 1.1122 1.5344 1.1086 1.1055 1.1065 1.1061 1.5122 1.1173 1.1124 1.3997 1.4022 1.0888 1.3974 1.0904 1.3994 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 4 4 4 5 5 6 2 2 2 3 3 7 3 3 3 9 9 20 3 3 3 11 11 22 4 4 4 12 12 24 3 3 14 5 5 5 10 10 26 2 2 2 9 9 28 6 6 6 12 12 30 7 7 7 11 11 32 2 2 2 14 14 34 8 8 13 8 8 17 14 14 18 1 1 15 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 39 10 13 13 5 6 8 6 8 8 3 7 19 7 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 15 15 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 16 16 17 36 36 18 37 37 15 18 18 17 38 38 111.9745 109.4178 111.3924 112.2323 107.9852 108.7102 110.1293 109.1669 107.8931 112.8392 110.0846 110.9647 106.9883 112.2225 108.4574 107.9273 112.148 109.3896 109.636 109.7146 109.6939 106.0753 112.1423 110.2307 109.2587 109.8386 109.4341 105.73 110.4378 109.3821 110.7945 110.7099 109.4508 105.9801 120.234 120.3786 119.3384 111.8255 109.5287 109.9294 109.5853 109.8899 105.9083 114.3789 108.4683 106.9549 110.241 110.2351 106.1934 111.2272 109.6477 109.8526 109.7542 110.1222 106.1066 110.7028 110.2051 109.7962 110.0832 109.9958 105.9509 116.0085 106.1853 109.0545 109.0425 110.0956 105.9233 121.6303 120.0858 118.2757 119.1678 121.6464 119.1856 121.2716 119.8071 118.9212 115.0632 122.4777 122.459 117.6724 120.7842 121.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 39 39 10 10 10 13 13 13 4 4 4 13 13 13 4 4 4 10 10 10 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 15 15 3 3 14 14 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 2 2 34 34 35 35 8 8 13 13 8 8 36 36 14 14 37 37 1 1 15 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 15 18 3 7 19 3 7 19 9 28 29 9 28 29 14 34 35 14 34 35 2 7 19 2 7 19 2 7 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 14 15 14 15 14 15 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 13 16 13 16 17 36 17 36 2 28 29 2 28 29 2 28 29 7 32 33 7 32 33 7 32 33 8 16 8 16 8 16 18 37 18 37 1 18 1 18 17 38 17 38 16 38 16 38 -179.9769 0.1382 62.3803 -172.7761 -55.2774 -62.2973 62.5463 -179.955 -55.8692 -179.3606 66.4846 68.3181 -55.1733 -169.3281 38.1443 -83.1634 163.1032 -84.9388 153.7535 40.0201 -62.3035 173.5777 54.4406 179.3765 55.2577 -63.8794 55.2792 -68.8395 172.0234 55.1571 -66.8054 177.2663 173.1846 51.222 -64.7063 -63.8568 174.1807 58.2523 -55.0053 -177.7194 66.5068 -172.5767 64.7092 -51.0645 67.4671 -55.247 -171.0208 -25.858 156.7032 91.7818 -85.657 -147.5319 35.0292 179.4759 57.3917 -59.0815 -56.8961 -178.9804 64.5465 62.5516 -59.5327 -176.0058 -48.8178 72.8625 -171.1641 72.9591 -165.3606 -49.3872 -170.8939 -49.2136 66.7599 57.0537 -64.5255 179.2368 179.9895 58.4102 -57.8274 -64.3578 174.063 57.8253 56.6833 -65.3388 178.3212 177.9829 55.9608 -60.3792 -65.5521 172.4258 56.0858 2.7694 -178.2947 -179.7652 -0.8292 178.2251 -1.9506 0.7634 -179.4123 49.1456 171.6786 -71.4035 -72.5021 50.0309 166.9488 171.5145 -65.9525 50.9653 -56.9375 65.156 -178.4578 64.5797 -173.3268 -56.9407 -178.9642 -56.8707 59.5154 -8.2171 172.8283 111.5527 -67.4018 -132.6412 48.4043 0.4354 -179.6545 179.4066 -0.6832 179.7988 -0.3163 -0.0299 179.855 0.0202 179.9532 -179.8908 0.0423 179.795 -0.1375 -0.0814 179.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10718 LenP2D= 36057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.05D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00503 0.00554 0.00579 0.00874 0.00936 0.01218 0.01555 0.01748 0.01978 0.01980 0.02064 0.02084 0.02090 0.02106 0.02110 0.02114 0.02298 0.02533 0.03303 0.03403 0.03673 0.04078 0.04097 0.04397 0.04648 0.04720 0.04783 0.04884 0.04903 0.05071 0.05313 0.05502 0.05689 0.05734 0.05960 0.06739 0.06962 0.07324 0.07925 0.07962 0.07968 0.07999 0.08048 0.08284 0.08386 0.08553 0.09172 0.09318 0.09694 0.10253 0.11003 0.11180 0.12021 0.12173 0.13710 0.15386 0.15941 0.16001 0.16004 0.16254 0.16740 0.17088 0.19239 0.21245 0.22502 0.22944 0.23589 0.24446 0.25206 0.25522 0.26067 0.26760 0.27274 0.27677 0.27987 0.28136 0.28793 0.28957 0.30652 0.30886 0.31355 0.31497 0.31871 0.32199 0.32360 0.32436 0.32601 0.32755 0.32777 0.32897 0.32917 0.32964 0.32998 0.33002 0.33008 0.33046 0.33104 0.33128 0.33348 0.34768 0.35443 0.35581 0.38902 0.41799 0.44360 0.45207 0.45638 0.47234 0.49843 0.50230 RFO step: Lambda=-2.85639999D-06. 1 2 3 0.00137934 0.00000106 0.00000000 0.00000094 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.66514 1.86922 2.82009 2.81905 2.80704 2.96799 2.96582 2.93852 2.91452 2.91702 2.10058 2.92230 2.09969 2.09336 2.92033 2.09251 2.09915 2.92306 2.09090 2.09237 2.69920 2.67457 2.93783 2.09084 2.09410 2.09035 2.09518 2.92540 2.09354 2.09273 2.09855 2.09204 2.90018 2.09617 2.09167 2.67228 2.66402 2.06746 2.66419 2.07464 2.67327 2.07533 1.92944 1.92387 1.94356 1.98702 1.87498 1.89548 1.90262 1.90378 1.89816 1.98576 1.92642 1.96154 1.86009 1.96639 1.86647 1.87646 1.96741 1.88038 1.91011 1.90654 1.92862 1.86749 1.97441 1.93353 1.87411 1.93285 1.89640 1.84668 1.93690 1.89424 1.92536 1.93664 1.89695 1.87283 2.09583 2.11266 2.07324 1.92734 1.91841 1.91961 1.91758 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-0.00159 -0.00134 -0.00265 -0.00128 -0.00104 -0.00235 -0.00126 -0.00101 -0.00232 -0.00005 0.00017 -0.00004 0.00000 0.00022 0.00002 -0.00045 -0.00023 -0.00044 0.00004 -0.00077 0.00021 -0.00060 -0.00031 -0.00112 -0.00143 -0.00098 -0.00064 -0.00019 0.00047 0.00007 0.00038 -0.00002 -0.00027 0.00015 -0.00072 -0.00029 0.00054 0.00011 0.00096 0.00053 2.66628 1.86953 2.81854 2.81789 2.80520 2.96907 2.96636 2.93825 2.91359 2.91706 2.10071 2.92226 2.09959 2.09327 2.92044 2.09254 2.09910 2.92345 2.09085 2.09228 2.69900 2.67501 2.93912 2.09078 2.09378 2.09029 2.09536 2.92558 2.09338 2.09268 2.09819 2.09202 2.90118 2.09660 2.09152 2.67191 2.66369 2.06711 2.66458 2.07447 2.67296 2.07484 1.93036 1.92508 1.94382 1.98834 1.87485 1.89611 1.90232 1.90398 1.89831 1.98522 1.92564 1.96238 1.86041 1.96589 1.86693 1.87615 1.96830 1.88043 1.90986 1.90623 1.92857 1.86709 1.97446 1.93362 1.87474 1.93247 1.89640 1.84629 1.93677 1.89481 1.92563 1.93641 1.89677 1.87253 2.09609 2.11231 2.07345 1.92706 1.91850 1.91992 1.91722 1.91309 1.86714 1.99081 1.89335 1.86740 1.93011 1.90573 1.87186 1.93261 1.91444 1.91602 1.91078 1.92326 1.86553 1.93763 1.91030 1.91898 1.90581 1.92593 1.86362 2.01343 1.89313 1.88371 1.89542 1.92110 1.85004 2.11613 2.08343 2.08290 2.11186 2.11812 2.05320 2.12537 2.07985 2.07794 2.03713 2.14225 2.10380 2.06833 2.10516 2.10969 -3.13307 0.00648 1.09395 -2.97858 -0.92705 -1.13172 1.07894 3.13046 -0.99724 3.12642 1.11215 1.20361 -0.95592 -2.97020 0.70308 -1.42684 2.85928 -1.48788 2.66539 0.66832 -1.06734 3.00715 0.94958 -3.12469 0.94980 -1.10778 0.98663 -1.22207 3.00354 0.96300 -1.14201 3.11713 3.01524 0.91023 -1.11382 -1.09357 3.08461 1.06056 -0.95278 -3.13459 1.13992 -2.99155 1.10982 -0.89886 1.16913 -1.01268 -3.02136 -0.46763 2.73007 1.57145 -1.51403 -2.58609 0.61161 3.11323 0.98076 -1.06662 -0.98107 -3.11354 1.12226 1.07106 -1.06140 -3.10879 -0.86742 1.25050 -2.98109 1.22276 -2.94251 -0.89091 -3.01113 -0.89322 1.15838 0.98387 -1.12693 3.11134 -3.11687 1.05551 -0.98941 -1.09638 3.07601 1.03109 0.97667 -1.12843 3.11286 3.08474 0.97964 -1.06226 -1.14367 3.03441 0.99251 0.07969 -3.10312 -3.11677 -0.01640 3.09322 -0.05161 0.00702 -3.13781 0.87470 3.01427 -1.21319 -1.24397 0.89559 2.95132 2.99243 -1.15119 0.90453 -0.97229 1.13546 -3.10444 1.14067 -3.03476 -0.99148 -3.09551 -0.98775 1.05553 -0.18041 3.00239 1.94828 -1.15211 -2.31676 0.86604 0.01736 -3.13058 3.11853 -0.02941 3.14158 0.00199 0.00312 -3.13648 -0.00830 3.13140 3.13963 -0.00385 -3.14096 0.00252 -0.00149 -3.14119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000362 0.000070 0.007353 0.001380 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.988553e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 18 17 39 4 10 13 4 5 6 8 7 19 9 20 21 11 22 23 12 24 25 14 15 10 26 27 28 29 12 30 31 32 33 14 34 35 16 17 36 18 37 18 38 1.4103 0.9891 1.4923 1.4918 1.4854 1.5706 1.5694 1.555 1.5423 1.5436 1.1116 1.5464 1.1111 1.1078 1.5454 1.1073 1.1108 1.5468 1.1065 1.1072 1.4284 1.4153 1.5546 1.1064 1.1081 1.1062 1.1087 1.5481 1.1079 1.1074 1.1105 1.1071 1.5347 1.1092 1.1069 1.4141 1.4097 1.0941 1.4098 1.0979 1.4146 1.0982 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 4 4 10 4 4 4 5 5 6 2 2 2 3 3 7 3 3 3 9 9 20 3 3 3 11 11 22 4 4 4 12 12 24 3 3 14 5 5 5 10 10 26 2 2 2 9 9 28 6 6 6 12 12 30 7 7 7 11 11 32 2 2 2 14 14 34 8 8 13 8 8 17 14 14 18 1 1 15 16 16 17 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 39 10 13 13 5 6 8 6 8 8 3 7 19 7 19 19 9 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 14 15 15 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 34 35 34 35 35 13 16 16 17 36 36 18 37 37 15 18 18 17 38 38 110.5485 110.2297 111.3579 113.8477 107.4284 108.6028 109.0119 109.0783 108.7565 113.7758 110.3758 112.3877 106.5752 112.6658 106.9408 107.513 112.7244 107.7376 109.4412 109.2366 110.5019 106.999 113.1253 110.7829 107.3787 110.7443 108.6559 105.8072 110.976 108.5321 110.3148 110.9612 108.6874 107.3053 120.0822 121.0465 118.7878 110.4285 109.917 109.9853 109.8692 109.6009 106.9762 114.0734 108.4397 106.9123 110.6314 109.2434 107.2636 110.7323 109.6731 109.7581 109.5047 110.1996 106.8938 111.0038 109.445 109.9519 109.2036 110.3589 106.7777 115.3904 108.424 107.8887 108.6359 110.0855 106.0004 121.2698 119.3722 119.3148 121.0261 121.3759 117.5977 121.7733 119.1841 119.0415 116.704 122.7822 120.5136 118.518 120.6077 120.8742 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 39 39 10 10 10 13 13 13 4 4 4 13 13 13 4 4 4 10 10 10 5 5 5 6 6 6 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 6 6 2 2 2 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 15 15 3 3 14 14 5 5 5 26 26 26 27 27 27 6 6 6 30 30 30 31 31 31 2 2 34 34 35 35 8 8 13 13 8 8 36 36 14 14 37 37 1 1 15 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 15 18 3 7 19 3 7 19 9 28 29 9 28 29 14 34 35 14 34 35 2 7 19 2 7 19 2 7 19 9 20 21 9 20 21 9 20 21 11 22 23 11 22 23 11 22 23 14 15 14 15 14 15 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 13 16 13 16 17 36 17 36 2 28 29 2 28 29 2 28 29 7 32 33 7 32 33 7 32 33 8 16 8 16 8 16 18 37 18 37 1 18 1 18 17 38 17 38 16 38 16 -179.5591 0.3003 62.6208 -170.6825 -53.1555 -64.7355 61.9613 179.4883 -57.1053 179.1309 63.7678 68.8582 -54.9057 -170.2687 40.1859 -81.8831 163.7349 -85.1805 152.7505 38.3685 -61.177 172.2815 54.3701 -179.0257 54.4328 -63.4785 56.5093 -70.0323 172.0564 55.2195 -65.3769 178.6208 172.7591 52.1627 -63.8397 -62.6326 176.771 60.7686 -54.6191 -179.6506 65.2571 -171.4144 63.554 -51.5382 66.9741 -58.0575 -173.1497 -26.8348 156.5278 90.0095 -86.6278 -148.2005 35.1622 178.3275 56.1465 -61.1528 -56.2152 -178.3962 64.3045 61.3588 -60.8222 -178.1216 -49.7884 71.5915 -170.8779 69.9457 -168.6744 -51.1438 -172.5985 -51.2185 66.312 56.4097 -64.5516 178.2973 -178.5378 60.5008 -56.6502 -62.7325 176.3062 59.1551 55.9264 -64.6837 178.3268 176.6826 56.0725 -60.917 -65.5526 173.8373 56.8479 4.6179 -177.7908 -178.6692 -1.0779 177.1838 -3.0074 0.5037 -179.6875 50.2077 172.7816 -69.359 -71.2006 51.3733 169.2327 171.5256 -65.9004 51.959 -55.7055 65.0473 -177.8695 65.3556 -173.8916 -56.8084 -177.3338 -56.581 60.5023 -10.3392 172.0681 111.6161 -65.9765 -132.7227 49.6847 1.0767 -179.3128 178.7156 -1.674 179.9726 0.1098 0.1568 -179.706 -0.4598 179.4073 179.9292 -0.2037 -179.9947 0.1386 -0.1405 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 222.1772999999999 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470731 0.000000 4.879040 2.511534 0.000000 6.113372 1.498503 1.565571 0.000000 5.444615 2.964386 1.554731 2.524148 0.000000 5.070307 3.857750 1.545957 2.528592 2.526943 0.000000 6.319377 2.504051 2.578401 1.540435 3.913928 2.964599 0.000000 3.633836 2.918175 1.523146 2.532244 2.488436 2.556934 3.122151 0.000000 6.004912 2.552656 2.562695 2.943384 1.533718 3.904107 4.422714 3.011513 0.000000 6.893179 1.497814 2.941632 2.445676 2.544994 4.342252 3.819256 3.494259 1.539257 0.000000 5.317925 4.338606 2.555223 2.949156 3.905371 1.533610 2.523447 3.135649 5.102976 5.230165 0.000000 6.463738 3.855355 3.001223 2.524347 4.370981 2.531889 1.533019 3.734916 5.292327 4.966158 1.534426 0.000000 5.661867 1.493560 2.975879 2.471629 3.626019 4.372962 2.981563 2.556090 3.118570 2.483348 4.673075 4.382223 0.000000 4.149829 2.549152 2.548144 2.849331 3.340448 3.808588 3.297880 1.415082 3.221741 3.294479 4.149351 4.348149 1.512183 0.000000 2.345524 4.313713 2.534823 3.812375 3.271491 2.945925 4.219666 1.397370 3.989860 4.769053 3.453668 4.474044 3.827101 2.427512 0.000000 3.678764 3.822917 3.834138 4.229552 4.538286 4.943608 4.468160 2.438752 4.312695 4.483958 5.146267 5.452614 2.500252 1.399717 2.801484 0.000000 1.377796 5.146823 3.817163 4.914734 4.481250 4.316970 5.171022 2.414310 4.898119 5.635827 4.605838 5.547420 4.285671 2.774189 1.402247 2.393179 0.000000 2.434623 4.984435 4.357329 5.116074 5.032525 5.175508 5.305714 2.834627 5.064404 5.551089 5.362001 5.996143 3.801924 2.437705 2.455816 1.397356 1.399422 0.000000 7.022295 2.117808 2.195523 1.121432 2.692944 2.782755 2.166571 3.488107 3.185924 2.611766 3.331145 2.765854 3.418846 3.919665 4.683546 5.313558 5.887087 6.180669 0.000000 6.389398 3.430146 2.186926 2.804986 1.106149 2.686103 4.187567 3.451186 2.172660 2.898297 4.097622 4.446457 4.406437 4.325086 4.209122 5.587604 5.494111 6.105927 2.510473 0.000000 4.907901 3.949299 2.190175 3.494256 1.106237 2.800426 4.748860 2.707515 2.172460 3.494279 4.255656 5.034952 4.353864 3.731129 3.006601 4.709216 4.158869 4.910918 3.731082 1.767765 0.000000 4.479147 4.687659 2.190677 3.502201 2.807487 1.107013 3.975421 2.781601 4.259919 5.010952 2.174801 3.490634 5.022534 4.178639 2.642970 5.123273 3.982350 5.070811 3.801554 3.059576 2.626725 0.000000 6.093333 4.178765 2.178356 2.807145 2.680320 1.107268 3.379197 3.496238 4.095032 4.469183 2.169793 2.807709 5.000249 4.672356 3.976224 5.900152 5.368609 6.216152 2.598559 2.364450 3.049856 1.765259 0.000000 7.342633 2.728555 3.530190 2.174367 4.693245 3.968043 1.106271 4.101971 4.989516 4.072080 3.490595 2.184828 3.332784 4.030402 5.270817 5.150692 6.152238 6.132121 2.484603 4.853131 5.630072 5.020898 4.203692 0.000000 5.704751 2.764046 2.874156 2.193039 4.307166 3.391362 1.107071 2.835951 4.700304 4.180823 2.807743 2.169344 2.639241 2.743416 3.830539 3.685258 4.534991 4.505952 3.099201 4.815057 5.015741 4.228699 4.072168 1.767422 0.000000 5.339224 2.914030 2.912171 3.477795 2.172066 4.322690 4.793710 2.767952 1.108554 2.177654 5.429692 5.740078 2.917796 2.738796 3.587174 3.557440 4.227578 4.246421 3.993687 3.076984 2.437166 4.527591 4.746175 5.426259 4.818423 0.000000 6.762021 3.487654 3.513122 3.894804 2.174595 4.686165 5.416720 4.041117 1.105058 2.178955 6.001271 6.215364 4.133293 4.280621 4.876070 5.276161 5.757064 5.959303 3.909258 2.443306 2.554035 4.945207 4.698859 5.921788 5.772556 1.766804 0.000000 7.391706 2.128095 3.930928 3.404794 3.501923 5.392931 4.623107 4.201951 2.187131 1.109970 6.224794 5.903579 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13226 0.85948 0.94584 0.89010 0.98824 1.23891 1.24655 0.19539 0.46694 0.46995 1.15947 0.83071 0.83424 0.77785 1.05234 0.90891 1.02745 0.20210 0.05363 0.19509 1.17429 0.81387 0.71532 0.55717 0.86048 0.87332 0.86955 -0.05380 -0.01376 -0.08110 1.17438 0.81396 0.72227 0.62781 0.90014 0.79614 0.88374 0.19572 -0.00946 0.08074 1.17429 0.81407 0.72180 0.65476 0.91982 0.86791 0.87308 0.24279 0.08224 0.16154 1.17427 0.81412 0.71977 0.66934 0.91846 0.86270 0.88747 0.22674 0.10330 0.14946 1.17425 0.81416 0.72027 0.64684 0.92759 0.86720 0.88180 0.20378 0.07052 0.16098 1.17435 0.81368 0.74857 0.43774 0.91570 0.84628 0.84030 -0.10333 0.01839 -0.06743 1.17426 0.81420 0.72154 0.62235 0.90837 0.87432 0.88999 0.17534 0.11941 0.12166 1.17435 0.81415 0.73147 0.63317 0.91594 0.88224 0.82399 0.20079 0.17418 0.12454 1.17426 0.81422 0.72087 0.63207 0.89824 0.89935 0.87153 0.15760 0.14646 0.08666 1.17428 0.81423 0.72214 0.62359 0.89087 0.87478 0.89919 0.15322 0.10741 0.13436 1.17428 0.81409 0.72410 0.70297 0.81676 0.92688 0.90721 0.13281 0.22066 0.20020 1.17429 0.81379 0.74849 0.40846 0.91362 0.85654 0.85202 -0.08918 0.05286 0.03459 1.17425 0.81395 0.74401 0.55456 0.91157 0.88156 0.87177 0.12818 0.23772 0.26324 1.17434 0.81399 0.74942 0.54368 0.92482 0.85696 0.85326 -0.00248 0.21522 0.21400 1.17442 0.81391 0.77568 0.30812 0.84630 0.84172 0.86375 -0.02138 0.05155 0.06163 1.17427 0.81410 0.74116 0.54797 0.93523 0.86306 0.86341 0.18025 0.16693 0.17364 0.51309 0.27101 0.51567 0.27794 0.51557 0.26155 0.51769 0.28532 0.51469 0.27986 0.51364 0.27450 0.51571 0.26396 0.51403 0.25258 0.51393 0.28723 0.51618 0.26835 0.51481 0.27064 0.51352 0.26439 0.51605 0.29359 0.51530 0.29457 0.51579 0.28361 0.51104 0.24962 0.51225 0.26688 0.51541 0.22239 0.52009 0.24440 0.51943 0.25369 0.48623 0.16128 1.2677 0.6315 0.1488 1.4241 -98.0782 -108.0521 -108.5048 5.3067 8.4545 -0.2569 6.8002 -3.1738 -3.6264 5.3067 8.4545 -0.2569 115.0134 15.6733 5.4723 2.1976 1.1216 10.5081 5.4404 4.3617 3.1432 6.6569 -2059.7431 -1639.2659 -953.2130 25.9561 97.0466 13.0463 8.1117 -4.6705 4.3014 -751.2899 -618.9794 -428.0846 -23.5055 23.3490 19.8847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.1772999999999 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.559074 0.000000 4.973491 2.515144 0.000000 6.198093 1.492330 1.570592 0.000000 5.564431 2.955395 1.569442 2.531104 0.000000 5.186432 3.865293 1.554999 2.538302 2.544909 0.000000 6.416076 2.522806 2.591915 1.543619 3.929900 2.973606 0.000000 3.715378 2.924673 1.542299 2.534493 2.529521 2.594316 3.139121 0.000000 6.120866 2.556228 2.594154 2.965892 1.546412 3.938174 4.457425 3.056522 0.000000 7.008921 1.491778 2.959660 2.447863 2.546867 4.356253 3.831322 3.527844 1.554635 0.000000 5.443543 4.377675 2.587231 2.979447 3.942551 1.545373 2.550623 3.192460 5.162094 5.268355 0.000000 6.579294 3.883335 3.026950 2.546542 4.398223 2.545276 1.546816 3.773784 5.339049 4.986558 1.548057 0.000000 5.773174 1.485422 3.000020 2.459303 3.649492 4.406304 2.994241 2.582874 3.146939 2.494736 4.735606 4.416548 0.000000 4.238780 2.552803 2.574354 2.851239 3.371990 3.855695 3.329091 1.428353 3.251038 3.318126 4.228904 4.404544 1.534711 0.000000 2.400691 4.338115 2.575528 3.837760 3.343331 3.013141 4.252138 1.415320 4.056065 4.824358 3.526487 4.530154 3.867903 2.447524 0.000000 3.742772 3.847239 3.868796 4.245571 4.582112 5.000855 4.513509 2.453833 4.353411 4.527398 5.236898 5.522168 2.545622 1.414111 2.803627 0.000000 1.410331 5.200938 3.875839 4.962799 4.562026 4.396646 5.235642 2.459125 4.977726 5.715670 4.703628 5.631990 4.364192 2.830148 1.409739 2.427588 0.000000 2.480061 5.017569 4.398954 5.142203 5.089466 5.242956 5.358146 2.857514 5.117042 5.606616 5.458911 6.073688 3.858746 2.467159 2.452285 1.409827 1.414634 0.000000 7.090788 2.099789 2.172507 1.111581 2.666253 2.760038 2.156630 3.474689 3.182612 2.590899 3.328897 2.766925 3.394253 3.908132 4.695295 5.316803 5.918709 6.192296 0.000000 6.522848 3.382475 2.181800 2.774996 1.111109 2.685093 4.156299 3.481014 2.181322 2.863986 4.099671 4.427691 4.393807 4.338791 4.286577 5.620125 5.580020 6.161342 2.443247 0.000000 5.050125 3.953652 2.201729 3.502509 1.107760 2.807524 4.768819 2.767435 2.195104 3.511802 4.285741 5.058646 4.405055 3.789750 3.102568 4.783058 4.263628 4.998356 3.698933 1.783643 0.000000 4.636747 4.704492 2.205920 3.516635 2.821351 1.107309 3.999751 2.849743 4.293732 5.030351 2.196934 3.513424 5.083841 4.257893 2.755265 5.218075 4.102577 5.180873 3.772312 3.058886 2.630599 0.000000 6.224258 4.137709 2.164211 2.778540 2.669590 1.110824 3.349740 3.518524 4.091852 4.430984 2.172637 2.793538 4.987999 4.690179 4.048792 5.935103 5.451042 6.273826 2.534984 2.331713 3.036779 1.769232 0.000000 7.436708 2.731567 3.534588 2.166264 4.691325 3.972176 1.106456 4.110678 5.002336 4.058936 3.517833 2.200318 3.322326 4.047424 5.297885 5.186850 6.212811 6.178439 2.472231 4.798328 5.634052 5.037672 4.162351 0.000000 5.782090 2.798516 2.879418 2.189858 4.325474 3.389387 1.107232 2.840374 4.743799 4.211959 2.822796 2.171659 2.675501 2.780362 3.839181 3.736334 4.585445 4.555377 3.085644 4.790554 5.042132 4.251823 4.040283 1.782990 0.000000 5.453301 2.910655 2.936919 3.487491 2.186618 4.358256 4.824479 2.807969 1.106427 2.193239 5.493450 5.786930 2.947944 2.763110 3.646888 3.595069 4.305751 4.297864 3.978906 3.092591 2.479666 4.575493 4.748319 5.435969 4.860427 0.000000 6.891327 3.490452 3.544750 3.916313 2.188782 4.717725 5.446635 4.093444 1.108148 2.191059 6.054299 6.254795 4.163733 4.316683 4.955128 5.326418 5.848429 6.023949 3.905193 2.462522 2.577498 4.973144 4.693595 5.927286 5.814414 1.779928 0.000000 7.524045 2.119650 3.952736 3.399873 3.509900 5.410714 4.630494 4.244718 2.202811 1.106167 6.267039 5.920125 2.696696 3.709369 5.508323 4.695377 6.204176 5.871620 3.605265 3.884717 4.358575 6.050104 5.533507 4.720279 4.876572 2.488781 2.577490 0.000000 7.872002 2.101660 3.386798 2.683912 2.859540 4.534724 4.046436 4.307355 2.186855 1.108724 5.461129 5.043457 3.412265 4.287790 5.594364 5.567063 6.617877 6.620722 2.345090 2.731911 3.883999 5.283233 4.336572 4.123466 4.671290 3.096883 2.468013 1.783482 0.000000 4.624134 4.597782 2.871815 3.399421 4.331770 2.183631 2.833866 2.897349 5.430808 5.595328 1.107852 2.183816 4.599082 3.844997 2.971981 4.611935 3.934981 4.674124 4.026976 4.734803 4.561430 2.536789 3.091396 3.851142 2.655389 5.543810 6.402865 6.503039 5.981836 0.000000 5.970243 5.424245 3.537521 3.980126 4.721634 2.184408 3.512601 4.187892 6.063246 6.241797 1.107427 2.192438 5.841690 5.299037 4.298453 6.247879 5.442540 6.332962 4.141998 4.726289 4.938898 2.513364 2.499013 4.364240 3.832917 6.442741 6.875064 7.274843 6.334495 1.779545 0.000000 7.458180 4.191449 3.431744 2.824808 4.533477 2.821944 2.183926 4.501683 5.513131 5.101860 2.181885 1.110503 5.028010 5.185981 5.315563 6.411310 6.523328 7.014300 2.585411 4.285959 5.252215 3.819324 2.612884 2.510612 3.088569 6.143626 6.299623 6.079487 4.915292 3.095362 2.499938 0.000000 7.001074 4.700697 4.033654 3.506428 5.468134 3.509408 2.187893 4.544357 6.362115 5.929499 2.194198 1.107057 5.054101 5.041200 5.179395 5.997681 6.124846 6.500846 3.779251 5.533948 6.094714 4.363156 3.808744 2.547437 2.486888 6.738623 7.311061 6.794094 6.012867 2.507052 2.541077 1.780040 0.000000 6.200107 2.116223 3.677557 2.878911 4.582910 4.885812 2.838519 3.234302 4.213195 3.386974 4.872448 4.316796 1.109244 2.161887 4.432689 2.869529 4.814210 4.187938 3.813825 5.247389 5.362492 5.646044 5.491960 2.943958 2.310083 4.055663 5.227587 3.529894 4.152298 4.654589 5.960099 5.008710 4.733954 0.000000 6.248326 2.107535 3.854914 3.385819 4.158603 5.348135 4.055443 3.368813 3.253024 2.572044 5.805247 5.501599 1.106866 2.178817 4.546526 2.782058 4.856053 4.145027 4.184252 4.923870 4.857663 5.953084 5.881850 4.257575 3.755779 2.875899 4.105988 2.308809 3.570804 5.659590 6.908855 6.056136 6.143908 1.769870 0.000000 2.566822 4.999800 2.807804 4.247773 3.448792 2.713051 4.665228 2.193734 4.477390 5.386317 3.325741 4.604717 4.771098 3.452807 1.094053 3.896973 2.147863 3.425052 4.930566 4.225444 2.988871 2.087367 3.692238 5.759689 4.419520 4.234160 5.261213 6.183862 6.013741 2.891285 3.863654 5.282564 5.273488 5.347414 5.496586 0.000000 4.639258 4.184251 4.744673 4.857208 5.397013 5.960159 5.053576 3.446252 4.921624 4.867886 6.129004 6.218164 2.727607 2.172330 3.901475 1.097850 3.421573 2.166935 5.914532 6.406687 5.688348 6.260803 6.846696 5.542083 4.233752 4.131630 5.844731 4.804906 5.929446 5.514548 7.166204 7.099479 6.619288 2.835537 2.638254 4.994764 0.000000 2.752567 5.990398 5.497058 6.202284 6.143354 6.310518 6.347469 3.955724 6.081635 6.561275 6.457038 7.066834 4.729565 3.460469 3.451169 2.184113 2.191282 1.098218 7.264501 7.227554 5.999339 6.196838 7.354309 7.118663 5.473611 5.183636 6.937029 6.716454 7.607047 5.601501 7.290151 8.041546 7.410361 4.957448 4.871912 4.330641 2.501982 0.000000 0.989148 7.163751 5.803017 6.936596 6.387712 6.113758 7.101271 4.439824 6.792703 7.632726 6.299207 7.354935 6.222401 4.711799 3.239409 3.932586 1.986644 2.537157 7.882093 7.387963 5.898540 5.611061 7.166462 8.074390 6.369120 6.022621 7.556742 8.043433 8.558110 5.415652 6.846964 8.281847 7.709631 6.582057 6.593784 3.538572 4.658171 2.387811 0.000000 0.5954713 0.3926825 0.3254296 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= 219 219 220 220 220 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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= 11325 NPrTT= 57057 LenC2= 10700 LenP2D= 35919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.34D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.918828171783 -751.012673994752 -0.093845822968 -751.232535310887 -0.219861316135 -751.236405021223 -0.003869710336 -751.255368926180 -0.018963904957 -751.255871109608 -0.000502183428 -751.255917187316 -0.000046077708 -751.255923065038 -0.000005877723 -751.256068594136 -0.000145529097 -751.256068842641 -0.000000248506 -751.256069041819 -0.000000199178 -751.256069326214 -0.000000284395 -751.256069347062 -0.000000020848 -751.256069347480 -0.000000000418 -751.256069347573 -0.000000000093 -751.256069347597 -0.000000000025 -751.256069347554 0.000000000043 -751.256069348 17 7.478280172743e+02 -4.595604206885e+03 1.672506768941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.98737574e-01 2.48470507e-01 5.85389604e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020705775 -0.012818298 -0.009488895 0.001974603 0.005693899 -0.007317149 -0.008384254 -0.003114084 -0.005183507 -0.000940655 0.005272681 0.005600811 0.000100312 0.000572472 -0.004998261 0.003348213 -0.002289010 -0.002836353 -0.003337680 0.002782674 0.003073432 -0.007986172 -0.001006590 0.002417906 0.006420775 0.005989432 -0.004044798 -0.008313629 0.003899281 0.005607998 0.003061605 -0.007763216 -0.000646600 -0.000583837 -0.005331992 0.006096405 -0.012698219 0.000961112 0.011308754 -0.002594627 0.003952172 0.000638359 0.002614894 0.001982491 0.002243063 0.002763243 0.003014242 0.004029320 -0.003494100 -0.002744321 -0.004238878 -0.002980254 0.001442710 0.001232686 0.006410698 0.000828734 0.001849812 -0.003395992 -0.001242892 0.000719484 0.001159970 -0.001015940 -0.000516245 -0.001412377 -0.000283735 -0.001444388 -0.001873661 0.001299552 0.000078066 -0.001114951 0.001365318 -0.001237749 0.000985654 -0.000826127 -0.001765536 -0.000793684 -0.000420191 0.000353514 -0.001493660 0.001224088 -0.001374244 0.000048978 -0.002160781 0.000178313 0.001986400 -0.001254094 -0.000316184 -0.000646518 0.000767684 0.000260861 -0.000414016 -0.001497803 -0.000717175 -0.001588954 0.000777292 -0.002098805 0.000127592 -0.000781370 0.000988057 0.002921236 0.002432667 -0.003005804 -0.003146173 -0.003361482 -0.000872159 0.002617019 -0.001643934 -0.001098318 -0.000646764 0.003595914 0.003339626 0.009203422 0.001473492 0.002675505 0.001389785 0.000227954 0.000509078 0.020705775 0.004269592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -751.261121490998 -751.261174440107 -0.000052949109 -751.261169971443 0.000004468664 -751.261178926851 -0.000008955408 -751.261305651452 -0.000126724601 -751.261306134627 -0.000000483175 -751.261306041562 0.000000093066 -751.261306269764 -0.000000228203 -751.261306277309 -0.000000007545 -751.261306277774 -0.000000000465 -751.261306277781 -0.000000000007 -751.261306277845 -0.000000000064 -751.261306278 12 7.473336753701e+02 -4.571127294498e+03 1.660552700371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081697. IVT= 169144 IEndB= 169144 NGot= 939524096 MDV= 632987072 LenX= 632987072 LenY= 632937347 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.787584 -13.978541 -9.961288 -9.916468 -9.914770 -9.910399 -9.907689 -9.905558 -9.904735 -9.902838 -9.900648 -9.893360 -9.887993 -9.885649 -9.884317 -9.883833 -9.881931 -9.879603 -0.964139 -0.842694 -0.772655 -0.745462 -0.709911 -0.688629 -0.676004 -0.659361 -0.648256 -0.612449 -0.570199 -0.559332 -0.548870 -0.539500 -0.513702 -0.497793 -0.491293 -0.454458 -0.434279 -0.427292 -0.421250 -0.408215 -0.399475 -0.389617 -0.381564 -0.373550 -0.370019 -0.356701 -0.353806 -0.351648 -0.340270 -0.334101 -0.328298 -0.316842 -0.313633 -0.309632 -0.302751 -0.293399 -0.289110 -0.288528 -0.277703 -0.269555 -0.264608 -0.254680 -0.248581 -0.215771 -0.186649 -0.150861 -0.035850 -0.019457 0.035467 0.080840 0.087855 0.093053 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1.146545 1.147689 1.173777 1.184393 1.198622 1.211825 1.216045 1.225055 1.245033 1.256679 1.270078 1.305012 1.364336 1.408488 1.433479 1.461320 1.468144 1.507756 1.555105 1.653365 1.741879 22.335505 22.497625 22.561103 22.576961 22.599715 22.606690 22.637522 22.656166 22.678212 22.693717 22.698040 22.710590 22.723832 22.737400 22.758032 22.818930 31.591584 41.526395 29.117005 22.048351 15.956535 15.956807 15.957767 15.958262 15.953913 15.957978 15.954486 15.954454 15.953677 15.952799 15.957000 15.956908 15.958327 15.957384 15.957872 15.956644 2.580732 1.602329 1.560003 1.390346 1.368702 1.619277 1.586763 1.477566 1.492819 1.589052 1.467824 1.472100 1.430131 1.537601 1.363279 1.478231 1.344492 1.260156 1.322124 1.187073 1.160074 1.097651 1.134244 1.154277 1.218934 1.186413 1.098540 1.206512 1.217727 1.239714 1.444260 1.345620 1.376265 1.337589 1.512755 1.303536 1.627476 1.217102 1.471420 1.230128 1.238738 1.473665 1.262321 1.398832 1.448020 1.232169 1.620781 1.815303 1.387165 1.633983 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2.844260 2.754347 2.795503 2.738686 2.794614 2.698373 2.716545 2.591441 2.771032 2.761604 2.735060 2.800672 3.013994 2.834118 3.098189 3.034343 2.816794 2.924259 2.783418 3.012955 3.106337 2.914346 3.304217 4.135403 5.012421 57.409028 57.414667 57.409909 57.411353 57.409114 57.404173 57.411139 57.401115 57.394693 57.373529 57.382244 57.392592 57.401231 57.399234 57.400182 57.390512 80.070124 105.845377 7.473336753701D+02 PT1559.800S Thu Nov 2 19:59:36 2017 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.433655 -0.041803 0.284667 -0.185437 -0.512307 -0.525625 -0.467385 0.375750 -0.421450 -0.474816 -0.401254 -0.394071 -0.619951 0.234510 -0.580794 -0.343212 0.284302 -0.460001 0.215903 0.206393 0.222883 0.196984 0.205454 0.211860 0.220320 0.233388 0.198848 0.215472 0.214547 0.222083 0.190363 0.190133 0.200599 0.239339 0.220871 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78758 -13.97854 -9.96129 -9.91647 -9.91477 -9.91040 -9.90769 -9.90556 -9.90474 -9.90284 -9.90065 -9.89336 -9.88799 -9.88565 -9.88432 -9.88383 -9.88193 -9.87960 -0.96414 -0.84269 -0.77266 -0.74546 -0.70991 -0.68863 -0.67600 -0.65936 -0.64826 -0.61245 -0.57020 -0.55933 -0.54887 -0.53950 -0.51370 -0.49779 -0.49129 -0.45446 -0.43428 -0.42729 -0.42125 -0.40822 -0.39947 -0.38962 -0.38156 -0.37355 -0.37002 -0.35670 -0.35381 -0.35165 -0.34027 -0.33410 -0.32830 -0.31684 -0.31363 -0.30963 -0.30275 -0.29340 -0.28911 -0.28853 -0.27770 -0.26956 -0.26461 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0.21043 -0.03416 0.10066 0.13217 0.07034 -0.04944 -0.06250 -0.23283 -0.30685 -0.27240 0.05118 0.07668 0.17117 0.06549 -0.08807 -0.02440 -0.03488 0.36664 0.00558 -0.02756 0.04446 0.02077 0.01555 -0.00790 -0.00531 0.01449 0.02940 0.00534 0.01258 0.01995 -0.02199 -0.06071 -0.01358 0.00924 -0.00263 -0.00657 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13231 0.85944 0.94833 0.90011 0.97991 1.23092 1.24201 0.20505 0.46975 0.47279 1.15942 0.83078 0.83060 0.76521 1.06230 0.91095 1.03096 0.20696 0.05520 0.18989 1.17433 0.81388 0.71453 0.56865 0.85223 0.86787 0.86366 -0.02708 -0.01275 -0.07270 1.17437 0.81396 0.72239 0.62448 0.90237 0.79708 0.88405 0.19260 -0.01247 0.07951 1.17432 0.81408 0.72158 0.66065 0.91583 0.86226 0.86906 0.22839 0.08217 0.16410 1.17429 0.81413 0.71963 0.67324 0.91586 0.85807 0.88512 0.21254 0.09986 0.15041 1.17426 0.81416 0.72028 0.65087 0.92711 0.86233 0.88035 0.20139 0.06990 0.15947 1.17439 0.81372 0.74724 0.46899 0.90583 0.84040 0.83280 -0.09780 0.00791 -0.05487 1.17428 0.81421 0.72137 0.62919 0.90742 0.86828 0.88557 0.17471 0.11862 0.11919 1.17436 0.81415 0.73220 0.63360 0.91401 0.88454 0.82219 0.19570 0.17823 0.12571 1.17428 0.81423 0.72078 0.63778 0.89707 0.89476 0.86712 0.16120 0.14257 0.08702 1.17430 0.81424 0.72183 0.63218 0.88695 0.86912 0.89604 0.15367 0.10817 0.13429 1.17428 0.81410 0.72509 0.69960 0.81319 0.92844 0.90878 0.13031 0.21355 0.19565 1.17434 0.81382 0.74756 0.43864 0.90524 0.84895 0.84265 -0.08470 0.05421 0.03629 1.17428 0.81397 0.74368 0.56812 0.90376 0.87923 0.86466 0.11984 0.24166 0.26132 1.17437 0.81402 0.74883 0.55468 0.91619 0.85447 0.84806 0.00378 0.21476 0.21497 1.17446 0.81395 0.77257 0.33473 0.83711 0.83580 0.85520 -0.01896 0.05289 0.06900 1.17431 0.81412 0.74120 0.55942 0.92701 0.85601 0.85455 0.17231 0.15910 0.17102 0.51733 0.26884 0.51360 0.28956 0.51445 0.26397 0.51650 0.28631 0.51326 0.29163 0.51317 0.27774 0.51546 0.26698 0.51432 0.25266 0.51249 0.29218 0.51740 0.26527 0.51598 0.27019 0.51364 0.26571 0.51482 0.29662 0.51379 0.30068 0.51502 0.28491 0.51368 0.24547 0.51435 0.26463 0.51347 0.22941 0.51652 0.25392 0.51347 0.26879 0.48590 0.16210 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.440627 -0.042275 0.257379 -0.178351 -0.492442 -0.503152 -0.460126 0.361385 -0.412851 -0.474696 -0.396805 -0.390782 -0.602991 0.223003 -0.570522 -0.344137 0.273253 -0.429048 0.213829 0.196835 0.221584 0.197183 0.195110 0.209095 0.217555 0.233019 0.195331 0.217334 0.213829 0.220657 0.188560 0.185527 0.200063 0.240851 0.221017 0.257114 0.229562 0.217735 0.351992 0.00000 3.69158810e-01 3.04195743e-01 9.77549863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9383 0.7732 0.2485 1.2410 -98.5859 -107.9086 -108.6396 5.4421 8.6143 -0.0548 6.4588 -2.8639 -3.5949 5.4421 8.6143 -0.0548 109.6341 16.0240 5.4170 -0.7506 4.0938 12.3466 3.5606 4.7252 3.5338 6.4255 -2130.3218 -1662.7707 -959.3738 32.2941 103.5296 11.4029 8.0576 -9.9411 4.2103 -772.7889 -635.4562 -431.9246 -24.9344 22.0853 18.6899 0 -751.2613063 7.013E-9 1.76E-4 4.8019682,-2.1292365,-2.6727317,4.0460801,6.4045246,-0.0407537 C01 [X(C16H21N1O1)] 0.3691588 0.3041957 0.097755 @ 0.000208227 0.000023598 -0.000002980 0.000481418 -0.000055580 -0.000371807 0.000367915 -0.000218539 0.000017976 -0.000142547 0.000446692 0.000356801 -0.000056465 0.000119741 0.000121253 -0.000044386 0.000172029 0.000053178 0.000017122 0.000047204 -0.000081036 -0.000369904 0.000281034 -0.000046403 0.000033746 -0.000052065 -0.000384563 -0.000161541 -0.000202212 0.000633887 0.000027221 -0.000019036 -0.000081921 -0.000043500 -0.000002596 -0.000056420 -0.000631940 0.000073907 -0.000235361 0.000270412 -0.000166948 0.000077104 0.000249829 -0.000388947 -0.000238909 -0.000315461 0.000146625 0.000005727 -0.000470602 0.000208040 0.000161201 0.000484716 -0.000148913 -0.000123356 -0.000029605 -0.000015002 0.000056351 0.000060361 0.000017396 -0.000061149 -0.000028149 -0.000003823 -0.000020352 0.000019794 -0.000048284 -0.000005682 0.000076561 -0.000064114 -0.000029208 0.000047005 -0.000034629 0.000072445 -0.000040574 0.000007858 0.000045767 -0.000004132 0.000046319 -0.000015888 0.000037596 -0.000026909 0.000073377 -0.000014103 0.000015758 -0.000079750 -0.000066797 0.000090677 -0.000106020 -0.000029328 -0.000036575 0.000014529 0.000038332 -0.000028607 0.000056309 0.000105537 -0.000014771 0.000071008 -0.000006312 -0.000037892 0.000009924 0.000029833 -0.000023531 0.000171183 0.000016127 -0.000066896 0.000036988 -0.000045455 0.000100784 0.000090909 -0.000052967 -0.000022270 -0.000045327 -0.000154682 -0.000047154 -0.000090863 0.000136699 -0.000072366 -0.000048925 222.1772999999999 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000199132 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23874.inp" -scrdir="/scratch/" chk=000199132-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 000199132 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000651 0.000178 0.009670 0.002742 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.620760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.9795928866 222 516 222 66 66 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 39 39 39 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 0 222.1772999999999 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.559075 0.000000 4.973491 2.515144 0.000000 6.198093 1.492330 1.570592 0.000000 5.564431 2.955395 1.569442 2.531103 0.000000 5.186432 3.865293 1.554999 2.538302 2.544908 0.000000 6.416075 2.522806 2.591915 1.543618 3.929899 2.973605 0.000000 3.715378 2.924672 1.542298 2.534493 2.529521 2.594316 3.139119 0.000000 6.120866 2.556228 2.594154 2.965892 1.546413 3.938175 4.457425 3.056523 0.000000 7.008922 1.491778 2.959660 2.447864 2.546867 4.356253 3.831321 3.527844 1.554635 0.000000 5.443542 4.377676 2.587231 2.979447 3.942551 1.545373 2.550624 3.192460 5.162095 5.268355 0.000000 6.579294 3.883335 3.026951 2.546542 4.398223 2.545276 1.546816 3.773784 5.339049 4.986558 1.548057 0.000000 5.773175 1.485422 3.000020 2.459303 3.649492 4.406305 2.994241 2.582874 3.146938 2.494736 4.735606 4.416548 0.000000 4.238779 2.552804 2.574354 2.851239 3.371989 3.855694 3.329090 1.428352 3.251038 3.318126 4.228903 4.404544 1.534711 0.000000 2.400691 4.338115 2.575528 3.837760 3.343331 3.013141 4.252137 1.415320 4.056065 4.824358 3.526487 4.530154 3.867904 2.447524 0.000000 3.742773 3.847239 3.868796 4.245571 4.582113 5.000855 4.513509 2.453833 4.353412 4.527398 5.236898 5.522168 2.545622 1.414111 2.803628 0.000000 1.410331 5.200938 3.875839 4.962799 4.562026 4.396646 5.235642 2.459125 4.977726 5.715670 4.703629 5.631990 4.364192 2.830147 1.409739 2.427589 0.000000 2.480061 5.017569 4.398954 5.142204 5.089467 5.242956 5.358145 2.857514 5.117042 5.606616 5.458911 6.073688 3.858747 2.467159 2.452285 1.409828 1.414633 0.000000 7.090787 2.099788 2.172507 1.111581 2.666252 2.760038 2.156629 3.474689 3.182611 2.590898 3.328898 2.766925 3.394253 3.908132 4.695295 5.316802 5.918709 6.192296 0.000000 6.522848 3.382475 2.181801 2.774995 1.111109 2.685093 4.156298 3.481014 2.181322 2.863986 4.099671 4.427691 4.393807 4.338791 4.286577 5.620125 5.580020 6.161342 2.443247 0.000000 5.050126 3.953653 2.201729 3.502509 1.107760 2.807525 4.768819 2.767435 2.195104 3.511802 4.285742 5.058647 4.405055 3.789750 3.102569 4.783058 4.263629 4.998357 3.698933 1.783644 0.000000 4.636747 4.704492 2.205920 3.516635 2.821351 1.107308 3.999751 2.849743 4.293732 5.030351 2.196934 3.513424 5.083841 4.257892 2.755265 5.218075 4.102577 5.180873 3.772312 3.058886 2.630600 0.000000 6.224257 4.137708 2.164211 2.778540 2.669588 1.110823 3.349740 3.518524 4.091851 4.430983 2.172638 2.793539 4.987999 4.690179 4.048792 5.935103 5.451042 6.273826 2.534984 2.331712 3.036778 1.769232 0.000000 7.436708 2.731567 3.534589 2.166264 4.691325 3.972176 1.106457 4.110678 5.002336 4.058936 3.517834 2.200319 3.322326 4.047425 5.297885 5.186850 6.212812 6.178439 2.472232 4.798328 5.634052 5.037672 4.162352 0.000000 5.782090 2.798515 2.879418 2.189858 4.325474 3.389387 1.107232 2.840374 4.743799 4.211959 2.822796 2.171660 2.675500 2.780362 3.839181 3.736334 4.585445 4.555377 3.085644 4.790554 5.042132 4.251823 4.040283 1.782990 0.000000 5.453301 2.910654 2.936919 3.487491 2.186619 4.358256 4.824478 2.807969 1.106427 2.193239 5.493450 5.786930 2.947943 2.763109 3.646889 3.595069 4.305751 4.297865 3.978905 3.092591 2.479666 4.575493 4.748318 5.435969 4.860427 0.000000 6.891328 3.490452 3.544750 3.916313 2.188783 4.717726 5.446634 4.093444 1.108148 2.191059 6.054299 6.254795 4.163733 4.316684 4.955129 5.326418 5.848429 6.023950 3.905192 2.462522 2.577498 4.973144 4.693595 5.927287 5.814414 1.779928 0.000000 7.524045 2.119650 3.952736 3.399873 3.509900 5.410714 4.630493 4.244718 2.202810 1.106167 6.267039 5.920125 2.696696 3.709369 5.508323 4.695377 6.204175 5.871620 3.605265 3.884717 4.358574 6.050103 5.533507 4.720279 4.876571 2.488780 2.577490 0.000000 7.872003 2.101660 3.386798 2.683913 2.859540 4.534725 4.046436 4.307355 2.186855 1.108723 5.461129 5.043458 3.412265 4.287791 5.594365 5.567064 6.617877 6.620723 2.345090 2.731911 3.883999 5.283233 4.336572 4.123467 4.671290 3.096883 2.468013 1.783482 0.000000 4.624133 4.597782 2.871815 3.399420 4.331770 2.183631 2.833866 2.897349 5.430809 5.595328 1.107852 2.183815 4.599082 3.844997 2.971981 4.611935 3.934981 4.674124 4.026976 4.734803 4.561431 2.536789 3.091396 3.851142 2.655389 5.543810 6.402865 6.503039 5.981837 0.000000 5.970243 5.424245 3.537522 3.980126 4.721634 2.184408 3.512602 4.187892 6.063246 6.241797 1.107427 2.192438 5.841690 5.299037 4.298453 6.247880 5.442540 6.332962 4.141999 4.726289 4.938899 2.513365 2.499014 4.364240 3.832918 6.442741 6.875065 7.274843 6.334496 1.779545 0.000000 7.458179 4.191449 3.431744 2.824808 4.533477 2.821944 2.183926 4.501683 5.513131 5.101860 2.181885 1.110502 5.028009 5.185981 5.315563 6.411310 6.523328 7.014299 2.585412 4.285959 5.252216 3.819324 2.612885 2.510612 3.088569 6.143626 6.299623 6.079488 4.915293 3.095362 2.499938 0.000000 7.001073 4.700697 4.033654 3.506427 5.468133 3.509408 2.187893 4.544356 6.362115 5.929499 2.194198 1.107057 5.054100 5.041199 5.179395 5.997681 6.124846 6.500846 3.779251 5.533948 6.094714 4.363156 3.808744 2.547437 2.486888 6.738623 7.311060 6.794094 6.012867 2.507052 2.541077 1.780039 0.000000 6.200107 2.116224 3.677557 2.878911 4.582910 4.885812 2.838518 3.234302 4.213195 3.386975 4.872448 4.316796 1.109245 2.161887 4.432689 2.869529 4.814210 4.187938 3.813825 5.247389 5.362493 5.646043 5.491960 2.943958 2.310083 4.055663 5.227588 3.529894 4.152299 4.654588 5.960100 5.008709 4.733953 0.000000 6.248326 2.107534 3.854913 3.385819 4.158603 5.348134 4.055442 3.368812 3.253024 2.572044 5.805247 5.501599 1.106865 2.178817 4.546526 2.782057 4.856053 4.145027 4.184251 4.923869 4.857663 5.953084 5.881849 4.257574 3.755778 2.875899 4.105988 2.308809 3.570804 5.659590 6.908855 6.056135 6.143907 1.769870 0.000000 2.566821 4.999800 2.807804 4.247773 3.448792 2.713051 4.665227 2.193734 4.477390 5.386317 3.325741 4.604718 4.771098 3.452807 1.094053 3.896974 2.147863 3.425052 4.930566 4.225445 2.988872 2.087367 3.692238 5.759690 4.419520 4.234160 5.261214 6.183862 6.013742 2.891285 3.863654 5.282564 5.273488 5.347414 5.496586 0.000000 4.639258 4.184252 4.744673 4.857209 5.397014 5.960159 5.053575 3.446252 4.921624 4.867887 6.129004 6.218164 2.727607 2.172331 3.901476 1.097850 3.421573 2.166936 5.914532 6.406687 5.688348 6.260803 6.846696 5.542083 4.233752 4.131630 5.844732 4.804906 5.929447 5.514548 7.166205 7.099479 6.619287 2.835537 2.638255 4.994764 0.000000 2.752568 5.990398 5.497058 6.202285 6.143355 6.310518 6.347468 3.955724 6.081636 6.561276 6.457038 7.066834 4.729565 3.460469 3.451170 2.184113 2.191282 1.098218 7.264501 7.227554 5.999339 6.196838 7.354309 7.118663 5.473611 5.183636 6.937029 6.716453 7.607047 5.601501 7.290151 8.041546 7.410360 4.957447 4.871912 4.330641 2.501982 0.000000 0.989148 7.163750 5.803017 6.936595 6.387712 6.113758 7.101270 4.439824 6.792703 7.632726 6.299206 7.354935 6.222401 4.711798 3.239409 3.932586 1.986644 2.537156 7.882092 7.387963 5.898541 5.611061 7.166462 8.074390 6.369119 6.022621 7.556742 8.043433 8.558110 5.415652 6.846964 8.281846 7.709631 6.582056 6.593784 3.538572 4.658170 2.387811 0.000000 C16H21NO 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 0 222.1772999999999 AuxInfo=1/0/N:12,11,9,7,16,18,6,5,10,15,13,14,17,8,4,3,2,1/CRV:5.3,6.3,10.3,12.3,13.3,14.3/rA:39ONCCCCCC3CCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;s3;s4;s3;s5;s2s9;s6;s7s11;s2;s8s13;s8;s14;s1s15;s16s17;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s16;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5954712 0.3926825 0.3254296 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= 11325 NPrTT= 57057 LenC2= 10700 LenP2D= 35919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.34D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 219 219 219 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -750.938845192912 -751.029191154763 -0.090345961851 -751.238843629061 -0.209652474297 -751.242008830523 -0.003165201462 -751.260598148936 -0.018589318413 -751.261127621686 -0.000529472750 -751.261173979533 -0.000046357846 -751.261180784018 -0.000006804486 -751.261367821535 -0.000187037517 -751.261367951553 -0.000000130017 -751.261368309561 -0.000000358008 -751.261368603643 -0.000000294081 -751.261368626545 -0.000000022903 -751.261368626923 -0.000000000378 -751.261368626977 -0.000000000054 -751.261368626995 -0.000000000017 -751.261368627028 -0.000000000034 -751.261368627 17 7.473334047080e+02 -4.571126983667e+03 1.660552617445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082069. IVT= 169516 IEndB= 169516 NGot= 939524096 MDV= 632986700 LenX= 632986700 LenY= 632936975 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= 24753 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923914. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 3.10D+02 7.71D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 5.60D+01 1.38D+00. 117 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.00D-01 4.50D-02. 117 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 5.68D-05 6.04D-04. 61 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 9.03D-09 1.30D-05. 4 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.06D-12 1.65D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 9.12D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 535 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.551 3.455 163.708 -4.488 15.084 147.522 356.820 15.216 279.224 -6.811 59.368 269.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3816S Thu Nov 2 20:15:41 2017 -18.78758 -13.97855 -9.96129 -9.91648 -9.91477 -9.91040 -9.90769 -9.90556 -9.90474 -9.90284 -9.90065 -9.89337 -9.88799 -9.88565 -9.88432 -9.88383 -9.88193 -9.87961 -0.96414 -0.84270 -0.77265 -0.74547 -0.70991 -0.68863 -0.67600 -0.65936 -0.64826 -0.61245 -0.57020 -0.55933 -0.54887 -0.53950 -0.51370 -0.49779 -0.49129 -0.45446 -0.43428 -0.42730 -0.42125 -0.40822 -0.39947 -0.38962 -0.38156 -0.37355 -0.37002 -0.35670 -0.35381 -0.35165 -0.34027 -0.33410 -0.32830 -0.31684 -0.31363 -0.30963 -0.30275 -0.29340 -0.28911 -0.28853 -0.27770 -0.26956 -0.26461 -0.25468 -0.24858 -0.21577 -0.18665 -0.15087 -0.03585 -0.01946 0.03547 0.08083 0.08785 0.09305 0.09818 0.10344 0.10601 0.11156 0.11506 0.12047 0.12718 0.12803 0.13918 0.14254 0.14807 0.15760 0.16142 0.16629 0.17098 0.17282 0.17895 0.18463 0.18767 0.19035 0.19075 0.20182 0.20388 0.20798 0.21379 0.22087 0.22637 0.23103 0.23768 0.24016 0.25155 0.25592 0.26084 0.26782 0.27474 0.28052 0.28784 0.29700 0.30458 0.31193 0.32236 0.32818 0.33352 0.34686 0.34898 0.35486 0.35940 0.36210 0.37314 0.38322 0.38456 0.38808 0.39438 0.39978 0.40786 0.41430 0.42284 0.43369 0.43809 0.44654 0.44982 0.45487 0.46739 0.48236 0.49294 0.50159 0.51271 0.51644 0.52492 0.53625 0.54439 0.56619 0.58071 0.58864 0.59538 0.60045 0.62114 0.63064 0.64883 0.67547 0.69047 0.71174 0.72517 0.73480 0.75416 0.76492 0.77638 0.78812 0.83344 0.85946 0.86754 0.88576 0.88791 0.89373 0.91698 0.93769 0.95020 0.95519 0.97340 0.99467 1.01039 1.01175 1.03300 1.03633 1.06005 1.06975 1.08608 1.10476 1.11643 1.12316 1.13683 1.14655 1.14769 1.17377 1.18439 1.19862 1.21183 1.21605 1.22506 1.24503 1.25669 1.27007 1.30499 1.36433 1.40848 1.43348 1.46131 1.46813 1.50775 1.55510 1.65335 1.74188 22.33550 22.49762 22.56110 22.57696 22.59971 22.60669 22.63752 22.65616 22.67821 22.69371 22.69804 22.71059 22.72383 22.73740 22.75803 22.81893 31.59158 41.52640 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.440634 -0.042204 0.257355 -0.178572 -0.492279 -0.503306 -0.460058 0.361462 -0.412950 -0.474589 -0.396703 -0.390770 -0.603164 0.222991 -0.570496 -0.344180 0.273320 -0.429081 0.213843 0.196797 0.221553 0.197201 0.195160 0.209109 0.217578 0.233041 0.195328 0.217314 0.213810 0.220644 0.188551 0.185529 0.200052 0.240880 0.221063 0.257124 0.229564 0.217732 0.351984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N C C C C C C C C C C C C C C C C -0.088650 -0.042204 0.257355 0.035271 -0.073930 -0.110945 -0.033372 0.361462 0.015419 -0.043464 0.012492 -0.005188 -0.141221 0.222991 -0.313372 -0.114616 0.273320 -0.211349 0.00000 3.57450102e-01 -3.18925006e-01 -9.47750534e-02 2.00550661e+02 3.45487717e+00 1.63707522e+02 -4.48770695e+00 1.50839075e+01 1.47522030e+02 -21.4056 -0.0003 0.0003 0.0006 6.7103 16.5668 61.8780 89.8800 142.3104 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.6956 89.7887 142.2949 159.7008 187.5012 220.4245 237.4130 265.4230 280.5621 318.5740 333.4046 343.2498 355.6842 377.0780 398.8935 415.8587 427.8333 453.0101 464.9706 481.7438 501.1822 512.6080 552.1852 563.0583 613.5100 625.4453 684.0008 724.7576 765.5292 771.1553 788.6306 815.0840 825.6655 845.2082 848.1066 870.7928 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