Gaussian 09 GINC-KIMIK2030 CBGUSER 000280040 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1629.inp" -scrdir="/scratch/" chk=000280040.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 000280040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 7 13 6 38 5 8 9 11 12 18 6 10 21 7 22 14 15 11 23 24 12 25 26 13 16 27 28 29 30 17 31 32 33 34 35 36 19 37 20 39 40 41 42 20 43 44 1.4747 1.3776 1.428 0.9885 1.4909 1.5006 1.4987 1.5007 1.5013 1.4936 1.5596 1.5124 1.1312 1.5561 1.1125 1.5236 1.5228 1.5434 1.1129 1.1091 1.5419 1.1094 1.116 1.4088 1.4012 1.1116 1.1106 1.1108 1.1112 1.4053 1.0995 1.0943 1.0977 1.0941 1.0996 1.1016 1.3972 1.0938 1.3933 1.0869 1.0997 1.102 1.1017 1.4007 1.0871 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 A86 7 6 5 5 8 11 11 12 3 3 3 6 6 10 2 2 2 5 5 7 1 1 1 6 6 14 3 3 3 11 11 23 3 3 3 12 12 25 5 5 13 4 4 4 8 8 27 4 4 4 9 9 29 1 1 10 7 7 7 31 31 32 7 7 7 34 34 35 10 10 19 13 13 20 4 4 4 40 40 41 16 16 20 17 17 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 38 8 9 9 12 18 18 6 10 21 10 21 21 5 7 22 7 22 22 6 14 15 14 15 15 11 23 24 23 24 24 12 25 26 25 26 26 13 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 17 17 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 118.1926 109.8973 112.0776 114.6145 109.1389 109.8695 110.2923 110.3395 116.0026 111.2011 105.415 110.0649 106.8989 106.6459 112.1578 109.0789 102.3462 110.6764 111.2439 111.0635 108.6347 107.8977 101.7598 112.8306 112.1747 112.7861 108.3645 112.7078 109.1878 109.4022 109.3062 107.8302 108.6074 108.953 112.3572 109.7466 109.8055 107.344 120.3709 121.7948 117.7818 109.3967 112.9777 108.0912 109.6161 109.201 107.4735 109.5413 107.9811 112.9197 109.0736 109.8014 107.4248 123.8951 113.927 122.143 110.5563 112.1529 112.1071 107.5051 105.962 108.2594 112.0527 110.642 111.319 108.0565 107.6741 106.8808 120.8152 119.0839 120.1 118.5661 119.535 121.8988 115.1213 108.8487 108.961 108.3465 108.4055 106.8484 120.2818 119.8336 119.8845 120.3961 119.6849 119.9182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 38 38 38 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 12 12 12 18 18 18 11 11 11 18 18 18 11 11 11 12 12 12 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 2 2 2 5 5 5 22 22 22 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 16 16 5 5 13 13 1 1 10 10 10 10 37 37 13 13 39 39 16 16 43 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 13 13 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 6 14 15 10 17 5 7 22 6 10 21 6 10 21 11 23 24 11 23 24 12 25 26 12 25 26 8 27 28 8 27 28 9 29 30 9 29 30 40 41 42 40 41 42 2 7 22 2 7 22 2 7 22 13 16 13 16 13 16 1 14 15 1 14 15 1 14 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 1 17 1 17 19 37 19 37 20 39 20 39 20 43 20 43 19 44 19 44 17 44 17 44 -43.0337 79.5954 -161.5268 15.4479 -166.6644 -65.3029 57.6707 175.3809 -64.5171 168.7096 53.5164 60.5818 -66.1914 178.6153 -169.3462 69.432 -50.3748 62.5909 -58.631 -178.4378 171.0096 51.5013 -67.3187 -62.3626 178.1291 59.309 59.3759 -63.0279 178.1807 -178.7761 58.8201 -59.9713 -59.0861 -177.7555 63.6214 179.0941 60.4246 -58.1985 -60.8718 177.2974 61.122 60.6978 -61.133 -177.3084 -53.8424 -175.9101 60.1123 73.4974 -48.5703 -172.5478 -171.0544 66.8778 -57.0997 150.7459 -31.9478 20.7819 -161.9118 -94.8259 82.4804 -63.9125 176.4935 47.7848 59.9419 -59.6521 171.6392 -175.9772 64.4288 -64.2799 61.1871 -178.8442 -56.8039 -178.7942 -58.8255 63.2148 -50.403 69.5657 -168.394 -157.6496 -36.9879 81.7049 86.4186 -152.9197 -34.2269 -42.3134 78.3483 -162.9589 -60.7825 63.6092 -178.8965 62.458 -173.1503 -55.656 -179.6791 -55.2874 62.207 60.2536 178.2439 -64.2881 179.2645 -62.7451 54.7228 -62.9655 55.0248 172.4928 -3.4395 178.8409 179.1482 1.4286 -178.7067 1.6516 -1.3335 179.0248 -178.5189 1.6263 -0.5897 179.5555 0.4306 -179.6649 -179.9313 -0.0268 -0.3687 179.9503 179.4825 -0.1986 0.4493 -179.8704 -179.4551 0.2252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12887 LenP2D= 41390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.98D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00293 0.00454 0.00482 0.00498 0.00615 0.00717 0.00782 0.00859 0.01228 0.01339 0.01581 0.01654 0.02002 0.02005 0.02080 0.02095 0.02106 0.02117 0.02138 0.02186 0.02565 0.03891 0.04038 0.04159 0.04508 0.04794 0.04956 0.05064 0.05325 0.05330 0.05571 0.05609 0.05644 0.05715 0.05796 0.06072 0.06156 0.06436 0.06705 0.06837 0.07271 0.07460 0.07680 0.08661 0.08699 0.08749 0.08837 0.08843 0.08921 0.09572 0.12169 0.12556 0.14419 0.14785 0.15384 0.15784 0.15960 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16015 0.16079 0.16169 0.16299 0.16624 0.16967 0.17553 0.18723 0.19751 0.20686 0.21997 0.22638 0.23110 0.24002 0.25023 0.26302 0.27061 0.27096 0.28255 0.29671 0.30089 0.30231 0.30468 0.30836 0.31329 0.31725 0.32044 0.32327 0.32411 0.32455 0.32505 0.32521 0.32561 0.32669 0.32730 0.32795 0.33063 0.33447 0.33490 0.33562 0.33695 0.33743 0.33850 0.34084 0.34137 0.34342 0.34385 0.34501 0.34897 0.35149 0.35227 0.37103 0.39735 0.41295 0.42053 0.44220 0.45790 0.46046 0.47170 0.48797 0.49894 RFO step: Lambda=-2.32208636D-07. 1 2 3 0.00123000 0.00000183 0.00000000 0.00000174 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A83 A84 A85 A86 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 2.86114 2.67658 2.77728 1.87694 2.79303 2.79442 2.80687 2.79870 2.80321 2.78586 2.96055 2.89703 2.10219 2.94679 2.08569 2.91357 2.89681 2.91049 2.11125 2.09302 2.90790 2.08664 2.09773 2.68820 2.67630 2.11903 2.09166 2.09107 2.11958 2.67257 2.08565 2.09024 2.08505 2.08810 2.08536 2.08193 2.66509 2.07089 2.66253 2.06847 2.11759 2.08819 2.08856 2.67758 2.06971 2.07058 2.03006 1.88303 2.00183 2.07302 1.93386 1.93280 1.96284 1.96464 2.03822 1.96371 1.82086 1.91364 1.83731 1.87641 1.96109 1.91679 1.81997 1.92988 1.91789 1.91513 1.85653 1.89827 1.81806 1.98189 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0.00347 0.00330 0.00345 0.00293 0.00275 -0.00007 0.00003 0.00001 -0.00008 0.00002 0.00000 0.00003 0.00012 0.00011 -0.00026 -0.00024 -0.00020 -0.00031 -0.00030 -0.00025 -0.00020 -0.00018 -0.00014 0.00023 0.00051 -0.00015 0.00014 -0.00033 -0.00006 0.00005 0.00032 0.00006 0.00002 -0.00020 -0.00024 -0.00016 -0.00016 -0.00044 -0.00044 0.00009 -0.00006 0.00013 -0.00002 0.00009 0.00024 0.00009 0.00024 2.86138 2.67697 2.77740 1.87702 2.79314 2.79450 2.80703 2.79859 2.80319 2.78572 2.96018 2.89666 2.10236 2.94670 2.08573 2.91366 2.89711 2.91043 2.11126 2.09301 2.90790 2.08664 2.09775 2.68804 2.67621 2.11906 2.09167 2.09105 2.11958 2.67238 2.08560 2.09019 2.08492 2.08796 2.08539 2.08186 2.66500 2.07092 2.66249 2.06844 2.11763 2.08813 2.08851 2.67747 2.06966 2.07054 2.02955 1.88280 2.00176 2.07267 1.93408 1.93288 1.96289 1.96472 2.03830 1.96356 1.82090 1.91375 1.83725 1.87640 1.96123 1.91650 1.81980 1.92983 1.91815 1.91524 1.85634 1.89815 1.81799 1.98239 1.95450 1.94386 1.91607 1.95845 1.90298 1.88917 1.90665 1.88981 1.90308 1.90226 1.94955 1.91335 1.90824 1.88713 2.10907 2.11423 2.05934 1.92580 1.94611 1.89705 1.89443 1.91254 1.88739 1.92712 1.89329 1.94396 1.90947 1.90262 1.88672 2.14755 2.02042 2.11481 1.91441 1.92930 1.95732 1.88794 1.88037 1.89255 1.92095 1.91540 1.93455 1.89415 1.89304 1.90510 2.11929 2.04781 2.11602 2.08981 2.07013 2.12324 1.97933 1.91328 1.91526 1.88371 1.88452 1.88519 2.08795 2.09657 2.09866 2.09506 2.08771 2.10038 -0.85847 1.28279 -2.92590 0.34061 -2.83142 -1.25306 0.90260 2.95355 -1.20517 2.84244 0.81388 1.13882 -1.09675 -3.12532 -2.84634 1.33529 -0.75819 1.03113 -1.07042 3.11928 2.87431 0.78620 -1.29790 -1.03660 -3.12472 1.07437 0.99646 -1.11020 3.09403 -3.07147 1.10505 -0.97390 -1.01041 -3.10266 1.10609 3.05854 0.96628 -1.10815 -1.10004 3.07663 1.00893 1.09808 -1.00844 -3.07614 -0.97990 -3.12810 1.03808 1.27957 -0.86862 -2.98563 -2.98986 1.14513 -0.97188 2.62193 -0.55613 0.32244 -2.85561 -1.66623 1.43890 -1.03628 -3.12353 0.93897 1.13767 -0.94958 3.11292 -3.02678 1.16915 -1.05153 1.19773 -3.00512 -0.89086 -3.02218 -0.94184 1.17241 -0.79596 1.28438 -2.88455 -2.99152 -0.90808 1.19750 1.29274 -2.90700 -0.80142 -0.94849 1.13496 -3.04264 -1.00088 1.13643 -3.08911 1.14217 -3.00370 -0.94606 -3.08678 -0.94947 1.10818 1.01784 3.10032 -1.12303 3.09907 -1.10164 0.95820 -1.11819 0.96428 3.02412 -0.05203 3.12160 3.12491 0.01536 -3.11743 0.03564 -0.01129 -3.14141 -3.11916 0.02715 -0.00739 3.13892 -0.00069 -3.14120 3.12898 -0.01153 -0.00503 -3.13947 3.13170 -0.00274 0.00903 -3.13977 -3.13365 0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000020 0.007343 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.654478e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 7 13 6 38 5 8 9 11 12 18 6 10 21 7 22 14 15 11 23 24 12 25 26 13 16 27 28 29 30 17 31 32 33 34 35 36 19 37 20 39 40 41 42 20 43 44 1.5141 1.4164 1.4697 0.9932 1.478 1.4787 1.4853 1.481 1.4834 1.4742 1.5667 1.533 1.1124 1.5594 1.1037 1.5418 1.5329 1.5402 1.1172 1.1076 1.5388 1.1042 1.1101 1.4225 1.4162 1.1213 1.1069 1.1065 1.1216 1.4143 1.1037 1.1061 1.1034 1.105 1.1035 1.1017 1.4103 1.0959 1.4089 1.0946 1.1206 1.105 1.1052 1.4169 1.0952 1.0957 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A83 A84 A85 A86 7 6 5 5 8 11 11 12 3 3 3 6 6 10 2 2 2 5 5 7 1 1 1 6 6 14 3 3 3 11 11 23 3 3 3 12 12 25 5 5 13 4 4 4 8 8 27 4 4 4 9 9 29 1 1 10 7 7 7 31 31 32 7 7 7 34 34 35 10 10 19 13 13 20 4 4 4 40 40 41 16 16 20 17 17 19 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 13 38 8 9 9 12 18 18 6 10 21 10 21 21 5 7 22 7 22 22 6 14 15 14 15 15 11 23 24 23 24 24 12 25 26 25 26 26 13 16 16 8 27 28 27 28 28 9 29 30 29 30 30 10 17 17 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 20 39 39 40 41 42 41 42 42 20 43 43 19 44 44 116.3136 107.8896 114.6966 118.7754 110.8023 110.741 112.4627 112.5653 116.7815 112.5123 104.3278 109.6436 105.2703 107.5101 112.3622 109.8241 104.2768 110.5742 109.8868 109.7291 106.3716 108.763 104.1673 113.5537 111.9823 111.3871 109.7883 112.2102 109.0364 108.2379 109.2395 108.2767 109.0426 108.9943 111.7063 109.6223 109.3255 108.126 120.8342 121.1399 117.9935 110.3454 111.5006 108.6947 108.5357 109.579 108.1443 110.4162 108.4822 111.3794 109.3926 109.0199 108.1006 123.0472 115.7654 121.1644 109.7053 110.5526 112.1405 108.1691 107.7216 108.4284 110.0733 109.7593 110.8438 108.5385 108.4244 109.1532 121.4266 117.3412 121.229 119.7401 118.6034 121.6559 113.3989 109.6236 109.7344 107.9375 107.9845 108.0045 119.631 120.1257 120.2433 120.0382 119.6213 120.3391 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 13 13 13 7 7 38 38 38 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 12 12 12 18 18 18 11 11 11 18 18 18 11 11 11 12 12 12 3 3 3 10 10 10 21 21 21 3 3 6 6 21 21 2 2 2 5 5 5 22 22 22 1 1 1 6 6 6 15 15 15 1 1 1 6 6 6 14 14 14 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 5 5 16 16 5 5 13 13 1 1 10 10 10 10 37 37 13 13 39 39 16 16 43 1 1 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 7 7 7 13 13 6 6 6 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 6 14 15 10 17 5 7 22 6 10 21 6 10 21 11 23 24 11 23 24 12 25 26 12 25 26 8 27 28 8 27 28 9 29 30 9 29 30 40 41 42 40 41 42 2 7 22 2 7 22 2 7 22 13 16 13 16 13 16 1 14 15 1 14 15 1 14 15 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 1 17 1 17 19 37 19 37 20 39 20 39 20 43 20 43 19 44 19 44 17 44 17 -49.1353 73.5258 -167.5947 19.4807 -162.248 -71.6368 51.8843 169.401 -69.0891 162.8269 46.5948 65.2202 -62.8639 -179.096 -163.0565 76.5349 -43.4132 59.0842 -61.3244 178.7275 164.6569 45.0184 -74.3983 -59.4073 -179.0458 61.5375 57.0759 -63.6198 177.2602 -176.0123 63.2921 -55.8279 -57.8828 -177.7491 63.3927 175.262 55.3957 -63.4625 -63.0191 176.2802 57.8211 62.9111 -57.7895 -176.2487 -56.1418 -179.2429 59.4773 73.319 -49.7821 -171.0619 -171.3018 65.5972 -55.6826 150.2591 -31.8525 18.5124 -163.5992 -95.4319 82.4565 -59.4119 -179.0014 53.7721 65.15 -54.4394 178.3341 -173.4768 66.9337 -60.2928 68.6147 -172.1749 -51.0413 -173.1673 -53.9569 67.1767 -45.631 73.5794 -165.287 -171.616 -52.2131 68.4376 73.8396 -166.7575 -46.1067 -54.5421 64.8608 -174.4884 -57.3423 65.1112 -176.9934 65.4459 -172.1006 -54.2052 -176.8613 -54.4078 63.4875 58.333 177.6492 -64.3335 177.5817 -63.1021 54.9152 -64.0563 55.2599 173.2772 -2.9942 178.8252 179.0525 0.872 -178.5963 2.0457 -0.6496 -180.0076 -178.7184 1.5543 -0.4118 179.8609 -0.0306 -179.9686 179.3025 -0.6355 -0.293 -179.8745 179.4257 -0.1557 0.5121 -179.9095 -179.55 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887201 0.000000 4.304228 3.004341 0.000000 6.945718 4.768160 2.896015 0.000000 2.947063 2.480230 1.490937 4.331534 0.000000 2.462262 1.428028 2.587283 4.930359 1.559587 0.000000 1.474744 2.431723 3.929268 6.465196 2.562695 1.556063 0.000000 5.299833 3.636094 1.500577 2.484484 2.481215 3.117953 4.543373 0.000000 4.674585 2.808863 1.498736 2.485927 2.516050 3.127151 4.516531 2.443898 0.000000 2.459110 3.090136 2.478149 5.243645 1.512410 2.517576 2.882089 3.812783 3.062768 0.000000 6.679281 4.856466 2.468418 1.500731 3.810580 4.577582 6.040775 1.543379 2.895236 4.915373 0.000000 6.192331 4.265983 2.469491 1.501278 3.834907 4.582492 6.019658 2.896031 1.541897 4.359144 2.457139 0.000000 1.377632 3.245381 3.741206 6.457099 2.535073 2.812509 2.447937 4.988699 4.123390 1.408791 6.205329 5.531703 0.000000 2.424271 3.795942 4.468293 7.133744 3.051068 2.565598 1.523556 4.889634 5.429035 3.412691 6.406274 6.829293 3.109381 0.000000 2.325767 2.828418 5.128782 7.342947 3.921676 2.555182 1.522800 5.585664 5.462066 4.261712 7.064858 6.964664 3.614484 2.537170 0.000000 3.699847 4.254791 2.885188 5.313779 2.546303 3.826383 4.275010 4.299941 3.336568 1.401156 5.045195 4.254733 2.405838 4.656814 5.649400 0.000000 2.333045 4.455771 4.896847 7.508540 3.841378 4.200996 3.685243 6.246353 5.124017 2.462960 7.345170 6.415282 1.405300 4.212100 4.640543 2.810149 0.000000 8.388384 6.224394 4.270221 1.493578 5.745121 6.421316 7.951150 3.816671 3.817629 6.558914 2.457171 2.458325 7.814902 8.580852 8.832878 6.423256 8.779859 0.000000 4.147743 5.228324 4.255437 6.530066 3.829638 4.927159 5.080758 5.691363 4.493893 2.433302 6.372995 5.330264 2.774058 5.449742 6.354743 1.397157 2.424413 7.545762 0.000000 3.616888 5.307753 5.088496 7.525309 4.333212 5.074753 4.843424 6.526935 5.263202 2.821234 7.402254 6.314029 2.405925 5.266128 5.931529 2.426411 1.393252 8.646045 1.400657 0.000000 3.408211 3.411594 2.097383 4.834077 1.131170 2.176575 2.827786 2.620780 3.442790 2.132386 3.973300 4.562635 3.060967 2.709848 4.262655 2.980598 4.308738 6.180566 4.233214 4.768862 0.000000 3.437413 1.989031 2.886383 4.803987 2.219739 1.112480 2.214330 2.841279 3.521777 3.488922 4.324805 4.799392 3.891335 2.877239 2.863535 4.718446 5.288646 6.275429 5.913859 6.147495 2.505661 0.000000 5.308639 3.227208 2.186199 2.747117 2.858155 2.902062 4.374472 1.112856 2.721998 4.285729 2.182111 3.308653 5.262163 4.877521 5.151530 5.010849 6.592857 4.119037 6.377918 7.056652 3.125799 2.336193 0.000000 5.424902 4.229661 2.139106 3.444331 2.653879 3.358656 4.556039 1.109085 3.408816 4.009957 2.178060 3.898439 5.151729 4.545872 5.682533 4.519348 6.420262 4.626246 5.905244 6.724877 2.299315 2.981367 1.795652 0.000000 4.303977 2.929392 2.134703 3.449213 2.705208 3.367415 4.502786 3.407517 1.109372 2.661118 3.897819 2.182659 3.575203 5.502638 5.462975 2.759182 4.356349 4.631964 3.693383 4.390510 3.731521 4.047015 3.734182 4.249451 0.000000 4.648899 2.200934 2.182718 2.760584 2.880426 2.899509 4.332060 2.722999 1.116046 3.601878 3.318184 2.188409 4.409281 5.422836 4.998734 4.178874 5.492212 4.133195 5.293207 5.857305 3.854947 3.140775 2.524694 3.735189 1.792888 0.000000 6.986298 5.531825 2.740046 2.188673 4.056210 5.118381 6.478416 2.183939 3.344203 4.955903 1.111597 2.776281 6.330888 6.696637 7.654894 4.814850 7.358082 2.746060 6.077516 7.235373 4.073075 5.003617 3.099607 2.481317 4.163096 4.036179 0.000000 7.470670 5.540321 3.433058 2.126176 4.638122 5.221777 6.668608 2.177792 3.885140 5.870530 1.110558 3.411359 7.118701 6.939775 7.592823 6.087260 8.318645 2.680160 7.434527 8.441906 4.663226 4.752453 2.479979 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9.981469 8.764057 8.487691 9.739438 10.539533 9.473036 5.269503 7.478469 9.907506 0.000000 8.875197 6.722347 4.876118 2.118622 6.330172 7.024596 8.549235 4.594673 4.091553 7.033707 3.407845 2.696273 8.259377 9.231525 9.438217 6.810918 9.132399 1.105020 7.838094 8.942493 6.838327 6.955919 4.748237 5.512175 4.779351 4.241797 3.788856 3.662304 2.421975 3.123756 10.314376 9.128055 9.008169 9.605314 10.442451 9.133649 6.009062 7.136609 10.095880 1.799859 0.000000 9.116334 7.013359 4.879723 2.120169 6.317261 7.013581 8.531303 4.096392 4.597372 7.290354 2.694944 3.412148 8.592748 8.983866 9.430049 7.188214 9.617568 1.105217 8.376897 9.519979 6.561803 6.717029 4.237693 4.782733 5.515904 4.751495 3.120654 2.426639 3.660808 3.792669 10.085859 8.682118 8.774874 9.414176 10.470480 9.276969 6.314225 7.603050 10.602932 1.800555 1.788170 0.000000 5.328820 6.261388 4.948603 6.759923 4.745396 5.965204 6.211220 6.268172 5.094310 3.453840 6.664255 5.557273 3.915030 6.413308 7.584832 2.176927 3.441000 7.596537 1.095245 2.184143 5.090924 6.886218 7.111120 6.460361 4.319443 6.035110 6.155964 7.728766 6.033068 4.850944 6.990590 7.157483 5.570949 8.380613 7.865488 7.754958 2.528212 5.744658 4.361581 7.250658 7.941439 8.543517 0.000000 4.567285 6.357725 6.208480 8.478636 5.477867 6.184780 5.875494 7.622378 6.331989 3.945068 8.391430 7.225666 3.433379 6.172721 6.967380 3.439745 2.170667 9.527519 2.185549 1.095705 5.894550 7.251206 8.248871 7.775005 5.410274 6.997355 8.095923 9.446446 7.607287 6.798136 6.396218 7.165947 5.517237 7.934624 6.915454 7.129493 4.360023 5.586040 2.525062 9.376281 9.800476 10.459508 2.522020 0.000000 0.5342201 0.2356139 0.1863907 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= 243 243 243 243 243 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12858 LenP2D= 41196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.484078403940 -882.592174159508 -0.108095755568 -882.811714788436 -0.219540628928 -882.826552717011 -0.014837928575 -882.839893021892 -0.013340304881 -882.841123693934 -0.001230672042 -882.841163389645 -0.000039695712 -882.841171657710 -0.000008268064 -882.841409006213 -0.000237348503 -882.841409122979 -0.000000116766 -882.841409494784 -0.000000371805 -882.841409696214 -0.000000201430 -882.841409716549 -0.000000020334 -882.841409717093 -0.000000000544 -882.841409717258 -0.000000000165 -882.841409717257 0.000000000001 -882.841409717260 -0.000000000003 -882.841409717 17 8.789278202837e+02 -5.438906200438e+03 1.986034548209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32566553e-03 -5.00749201e-03 6.22703540e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007464939 0.006879362 -0.009780850 -0.004542486 -0.000161618 -0.025669505 -0.001090366 0.014037282 -0.002688176 -0.002014620 -0.014975124 0.009303534 -0.005339148 0.002506994 0.015535077 0.000291722 0.007309404 0.013897752 -0.002360581 0.011418654 0.003453178 0.000564736 -0.010720635 0.003186980 -0.005447668 -0.004815024 -0.001968045 0.000363114 0.003507490 0.000407785 -0.001456536 0.011595517 -0.008120205 0.000183078 0.009870859 -0.006227878 0.004952106 -0.009625424 -0.001827897 0.006485143 -0.000712662 0.007189005 -0.000740093 0.009515688 -0.007034995 -0.007211328 -0.006459967 0.003758509 -0.000144716 -0.001987642 0.000275700 0.002569574 0.015262232 -0.008995220 -0.004072918 -0.009176499 0.002655462 0.009250575 -0.007831735 -0.003200319 -0.003944895 -0.000030091 -0.010590378 0.006486964 -0.004209646 0.004370437 -0.001011074 -0.000271071 -0.002265275 0.000954610 -0.001478432 -0.000802440 -0.002048131 0.000511919 0.002157517 -0.002468248 -0.004288116 0.004658147 0.001690207 -0.004320530 0.000284901 0.000742627 -0.001040212 -0.001415761 0.000164778 0.001034959 0.002055753 -0.000567806 -0.002596723 0.004747440 0.003173182 0.001977492 -0.002012714 -0.005107589 0.004944502 0.001791781 -0.001801997 -0.003834169 0.001922178 -0.001908410 0.005575295 0.004243584 0.003075842 -0.001481572 0.003238486 -0.001532683 -0.001272923 0.000272320 -0.001631543 0.002240241 -0.000181386 0.001612297 -0.001968241 -0.001356690 0.003644058 0.002466990 -0.001593388 0.002399966 -0.008741421 0.006233441 0.000030746 -0.001445995 -0.002094874 -0.001461230 0.001281621 0.002046342 -0.001215879 -0.005457052 0.001029526 0.003019681 -0.003033977 -0.000888842 0.025669505 0.005763489 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.852962608001 -882.852985798577 -0.000023190576 -882.852984845583 0.000000952994 -882.852986147152 -0.000001301569 -882.852986176273 -0.000000029121 -882.852986186430 -0.000000010158 -882.852986186747 -0.000000000317 -882.852986186778 -0.000000000031 -882.852986186740 0.000000000038 -882.852986187 9 8.784052707002e+02 -5.411262922273e+03 1.972530412305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787001 -18.758215 -13.985864 -13.981615 -9.972570 -9.960471 -9.953483 -9.939348 -9.915463 -9.912874 -9.912356 -9.907601 -9.906275 -9.904879 -9.902653 -9.902028 -9.900293 -9.899630 -9.897134 -9.885924 -0.965184 -0.925516 -0.852357 -0.817249 -0.774212 -0.738219 -0.704479 -0.682529 -0.667741 -0.652589 -0.631981 -0.629821 -0.586339 -0.572261 -0.561721 -0.547974 -0.537602 -0.497980 -0.482238 -0.472870 -0.448758 -0.443848 -0.427938 -0.417396 -0.416733 -0.405670 -0.401487 -0.396852 -0.392999 -0.384205 -0.382149 -0.376856 -0.364919 -0.357411 -0.351777 -0.345608 -0.341384 -0.335327 -0.332986 -0.324000 -0.320232 -0.315510 -0.312475 -0.302508 -0.297302 -0.289815 -0.286978 -0.280889 -0.277430 -0.263029 -0.227155 -0.220267 -0.194081 -0.159007 -0.154265 -0.039688 -0.027819 0.037607 0.058877 0.076902 0.077892 0.088334 0.093859 0.100657 0.105281 0.107112 0.110378 0.117478 0.121064 0.127222 0.133268 0.136929 0.143787 0.145421 0.146311 0.149067 0.154798 0.157544 0.160191 0.165537 0.166546 0.176814 0.181164 0.184232 0.185449 0.190768 0.194929 0.196451 0.201326 0.205849 0.211783 0.216981 0.222778 0.226238 0.234502 0.239028 0.244156 0.248319 0.253307 0.258158 0.268074 0.276079 0.280118 0.286467 0.294127 0.298180 0.305896 0.312623 0.321639 0.332383 0.343454 0.348079 0.352835 0.357405 0.360284 0.364145 0.366248 0.369805 0.372590 0.383161 0.384641 0.393094 0.398136 0.401127 0.407484 0.412367 0.421252 0.430389 0.442941 0.447531 0.457471 0.465206 0.470309 0.479288 0.495497 0.502055 0.511406 0.529050 0.534241 0.543224 0.554532 0.566179 0.583835 0.604399 0.618820 0.622739 0.626874 0.640099 0.650586 0.662514 0.683253 0.712006 0.724264 0.746581 0.794652 0.824686 0.841020 0.853878 0.863873 0.869213 0.885167 0.895250 0.914845 0.918608 0.927650 0.936354 0.941143 0.955721 0.959384 0.977605 0.991912 0.997877 1.011363 1.018687 1.039240 1.041199 1.059116 1.070028 1.076369 1.089640 1.099089 1.109418 1.117453 1.132253 1.142757 1.153203 1.156377 1.158281 1.167300 1.177907 1.196969 1.209776 1.218862 1.228215 1.244385 1.264120 1.279656 1.293734 1.310516 1.327884 1.352363 1.486974 1.492994 1.522836 1.542842 1.645697 1.764819 1.854074 22.333427 22.484752 22.520798 22.553501 22.585114 22.589800 22.595715 22.618770 22.635791 22.645907 22.652126 22.675690 22.681951 22.696896 22.718161 22.790642 31.536788 31.580045 41.544792 41.597264 29.115992 29.117671 22.048441 22.049625 15.960299 15.954902 15.958348 15.957246 15.957546 15.953525 15.957696 15.957643 15.956036 15.957642 15.957145 15.954131 15.954149 15.955786 15.955365 15.955083 2.391767 2.581193 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0.71059 0.10699 0.18689 0.03481 1.17456 0.81383 0.74815 0.48159 0.83311 0.77550 0.87049 0.01794 -0.03784 -0.00630 1.17431 0.81417 0.73179 0.63209 0.84829 0.87577 0.91290 0.05090 0.15826 0.15752 1.17430 0.81414 0.73042 0.64835 0.89730 0.92910 0.81520 0.08937 0.17013 0.10385 1.17432 0.81387 0.74430 0.40743 0.87837 0.91474 0.81499 -0.08921 -0.08578 0.17342 1.17435 0.81415 0.73171 0.63265 0.89585 0.91300 0.81867 0.10925 0.17668 0.11422 1.17434 0.81414 0.73146 0.63200 0.84698 0.86742 0.91313 0.06322 0.15432 0.19616 1.17442 0.81381 0.76595 0.37157 0.92927 0.78644 0.82480 0.05327 -0.01827 0.19535 1.17422 0.81426 0.72346 0.71597 0.92737 0.93211 0.86260 0.23762 0.23406 0.13519 1.17421 0.81424 0.72400 0.70828 0.92436 0.87367 0.92645 0.21877 0.15369 0.22030 1.17438 0.81398 0.75166 0.56871 0.93307 0.90990 0.77132 0.17517 0.04516 0.23247 1.17434 0.81406 0.74828 0.55546 0.91450 0.91211 0.80429 0.19133 0.02699 0.24522 1.17430 0.81432 0.73530 0.68098 0.82149 0.90998 0.94321 0.11019 0.19960 0.22509 1.17438 0.81415 0.75007 0.53681 0.89226 0.93379 0.78834 -0.00188 0.15445 0.22424 1.17442 0.81414 0.75542 0.53259 0.90647 0.92139 0.77383 0.06203 0.06571 0.21087 0.51430 0.24419 0.51841 0.24164 0.51106 0.29360 0.51604 0.29246 0.51543 0.27111 0.50990 0.24675 0.50911 0.31071 0.51539 0.28213 0.51522 0.27831 0.50934 0.31103 0.50891 0.25455 0.50802 0.27596 0.51077 0.24445 0.50908 0.28458 0.50835 0.26075 0.50715 0.24083 0.51158 0.21761 0.48261 0.16348 0.51198 0.23650 0.50876 0.30602 0.51315 0.26369 0.51324 0.26611 0.51609 0.25681 0.51591 0.25548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.291154 -0.434756 -0.123440 -0.059537 -0.156122 -0.205221 0.328973 -0.356003 -0.372157 0.253543 -0.380541 -0.393164 0.103383 -0.756881 -0.737974 -0.375827 -0.386579 -0.614476 -0.266621 -0.216878 0.241514 0.239943 0.195343 0.191504 0.213455 0.243350 0.180175 0.202482 0.206470 0.179627 0.236533 0.216022 0.244781 0.206338 0.230900 0.252014 0.270818 0.353905 0.251526 0.185221 0.223156 0.220652 0.227091 0.228614 0.00000 3.86326122e-03 -1.04383566e-02 7.75099879e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0098 -0.0265 1.9701 1.9703 -117.7391 -114.4215 -122.1150 3.5227 -3.2011 7.5223 0.3528 3.6704 -4.0232 3.5227 -3.2011 7.5223 19.1510 -42.7582 7.4145 29.2366 -30.7819 8.7470 7.1173 -11.3641 17.5717 -2.8812 -5120.5265 -2168.8673 -652.9319 -220.8697 -15.5236 -253.2367 0.9424 43.0715 0.5588 -1216.7862 -1002.1615 -521.5567 58.6767 6.2976 -54.1079 0 -882.8529862 5.802E-9 4.229E-5 0.2622998,2.7288389,-2.9911386,2.6190331,-2.3799594,5.5926815 C01 [X(C16H24N2O2)] 0.0038633 -0.0104384 0.7750999 @ 0.000119744 0.000050063 -0.000076919 -0.000013635 0.000028411 -0.000029748 -0.000037550 0.000009461 0.000048273 -0.000006031 -0.000029225 0.000026219 0.000060692 -0.000022156 -0.000147843 0.000021328 -0.000098285 0.000116510 -0.000154823 -0.000017832 0.000053666 0.000015815 0.000003426 0.000001811 0.000022857 -0.000018358 -0.000008521 -0.000011052 0.000073944 0.000000426 -0.000006245 -0.000037019 -0.000054253 -0.000035413 0.000017429 0.000013156 -0.000099339 -0.000170651 0.000075594 0.000047274 -0.000021298 0.000074628 -0.000039144 0.000122254 -0.000077009 0.000044799 -0.000025696 -0.000012375 -0.000006611 0.000047452 -0.000007678 0.000069445 0.000061733 -0.000018050 0.000009540 0.000030707 -0.000024026 -0.000039298 -0.000004982 0.000013635 0.000019761 0.000004790 0.000057536 -0.000010885 0.000024188 -0.000026992 -0.000002210 0.000011568 0.000009287 0.000001577 -0.000001266 -0.000001844 0.000010893 -0.000000626 -0.000004560 0.000011736 0.000009910 -0.000007835 -0.000007616 0.000008309 0.000010282 -0.000009828 -0.000000864 0.000012067 -0.000016726 -0.000001248 0.000003009 0.000014315 0.000003341 -0.000018302 -0.000023708 0.000004811 -0.000013010 0.000012583 -0.000018897 -0.000009660 -0.000004300 0.000020860 -0.000024021 0.000060675 -0.000044154 0.000040922 0.000004710 -0.000006910 0.000006621 0.000014452 -0.000031262 0.000028262 -0.000018619 0.000013332 -0.000017560 0.000024211 0.000005356 -0.000004838 -0.000015087 -0.000018077 0.000000484 -0.000030131 0.000004119 -0.000012238 0.000004455 -0.000006375 0.000011999 0.000003540 -0.000013608 0.000009538 0.000004658 0.000019562 -0.000004085 -0.000010811 0.000013761 -0.000012557 252.18339999999984 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280040 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2385.inp" -scrdir="/scratch/" chk=000280040-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 000280040 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000091 0.106262 0.026072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.336089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1677.4742838934 248 576 248 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.854946 0.000000 4.332641 3.063337 0.000000 7.056356 5.039835 2.882822 0.000000 2.984211 2.523164 1.478006 4.341031 0.000000 2.460681 1.469675 2.593380 5.079281 1.566656 0.000000 1.514052 2.479117 3.931472 6.594034 2.569649 1.559373 0.000000 5.367690 3.798822 1.478744 2.480240 2.489482 3.204626 4.596302 0.000000 4.794645 2.999185 1.485330 2.482115 2.550347 3.244765 4.649126 2.439873 0.000000 2.495450 3.127477 2.503960 5.244952 1.533041 2.533655 2.900148 3.826726 3.122023 0.000000 6.739273 5.059472 2.469994 1.481006 3.805104 4.673929 6.094134 1.540164 2.889562 4.901100 0.000000 6.285529 4.489630 2.462836 1.483394 3.835692 4.697559 6.129030 2.879758 1.538796 4.360744 2.439239 0.000000 1.416384 3.258031 3.774968 6.511352 2.570873 2.833480 2.489924 5.034626 4.219726 1.422535 6.226942 5.578525 0.000000 2.484192 3.868638 4.428331 7.168353 3.028035 2.594280 1.541798 4.892901 5.495348 3.365692 6.375848 6.842010 3.106460 0.000000 2.403816 2.921376 5.151188 7.558912 3.942390 2.563408 1.532926 5.648711 5.670482 4.332136 7.157535 7.172779 3.720590 2.539833 0.000000 3.757671 4.314042 2.922039 5.235641 2.569331 3.856629 4.305211 4.280760 3.356631 1.416235 4.976007 4.191209 2.433220 4.595608 5.741875 0.000000 2.397447 4.481379 4.931723 7.536654 3.876501 4.235089 3.749541 6.279383 5.213011 2.471028 7.342492 6.442893 1.414262 4.214244 4.796798 2.819501 0.000000 8.486128 6.476060 4.276822 1.474211 5.751937 6.552311 8.061071 3.810738 3.812210 6.558605 2.456642 2.460100 7.860102 8.589135 9.030829 6.349337 8.797535 0.000000 4.233738 5.302681 4.307517 6.458121 3.872513 4.979830 5.142262 5.686019 4.537844 2.465261 6.307143 5.279391 2.819800 5.409043 6.498086 1.410304 2.447744 7.468857 0.000000 3.700091 5.366870 5.143195 7.511543 4.382191 5.128224 4.915665 6.549808 5.342137 2.849370 7.374987 6.313076 2.441766 5.249418 6.097422 2.443880 1.408949 8.623379 1.416915 0.000000 3.445644 3.425367 2.058100 4.767854 1.112433 2.147076 2.790189 2.568832 3.428608 2.148010 3.897234 4.500404 3.099442 2.648036 4.203489 3.002967 4.349738 6.114162 4.276976 4.822048 0.000000 3.428108 2.044046 2.868653 4.972964 2.202028 1.103699 2.193576 2.933842 3.617965 3.487338 4.437849 4.915398 3.900916 2.901542 2.813373 4.727164 5.310723 6.423284 5.944905 6.184051 2.443064 0.000000 5.469350 3.465282 2.164228 2.759042 2.927367 3.077312 4.535801 1.117228 2.741794 4.372407 2.167336 3.311981 5.397216 5.011124 5.319443 5.052672 6.720695 4.096166 6.442812 7.164489 3.131369 2.528232 0.000000 5.434647 4.329518 2.117033 3.431944 2.626070 3.382475 4.528522 1.107579 3.396482 3.981824 2.173260 3.870357 5.145832 4.471796 5.636742 4.472545 6.401503 4.620438 5.866669 6.703166 2.217312 3.011982 1.803068 0.000000 4.404182 3.047301 2.119690 3.434298 2.718511 3.440231 4.613580 3.391680 1.104201 2.710952 3.880649 2.174479 3.658589 5.545866 5.667005 2.788357 4.442090 4.624272 3.754129 4.478512 3.714845 4.095108 3.750481 4.220222 0.000000 4.866990 2.500171 2.158263 2.762196 2.970131 3.111341 4.582335 2.734442 1.110072 3.725257 3.312068 2.175027 4.592755 5.619614 5.336118 4.243960 5.670517 4.100847 5.389785 6.008092 3.891650 3.325014 2.564531 3.747630 1.792817 0.000000 6.977239 5.687359 2.751012 2.160584 4.008880 5.160287 6.455800 2.174294 3.332106 4.881116 1.121340 2.751412 6.280610 6.566711 7.671939 4.685098 7.274187 2.774019 5.939522 7.128201 3.956700 5.063523 3.088194 2.458571 4.132556 4.026442 0.000000 7.543121 5.757171 3.426085 2.114088 4.638430 5.330392 6.733908 2.177105 3.876575 5.861833 1.106861 3.391796 7.149939 6.928891 7.687698 6.019298 8.324700 2.665737 7.367317 8.417435 4.592254 4.886333 2.455598 2.527423 4.917499 4.104588 1.804321 0.000000 6.841210 4.881800 3.421316 2.113199 4.687503 5.373544 6.796105 3.870709 2.173268 5.077236 3.389372 1.106544 6.163532 7.664995 7.720643 4.883304 6.926542 2.662968 5.810099 6.769245 5.466903 5.627279 4.109688 4.911224 2.524637 2.471795 3.759476 4.210862 0.000000 6.510318 5.153381 2.741014 2.161388 4.036656 5.180495 6.488176 3.314730 2.179664 4.300492 2.748483 1.121636 5.594772 7.043748 7.684764 3.781586 6.303663 2.777647 4.757091 5.947595 4.582220 5.508961 4.021180 4.110443 2.472776 3.096557 2.584609 3.760638 1.803807 0.000000 2.795175 4.652472 5.502017 8.261656 4.070538 3.536829 2.177791 5.995114 6.512817 4.180314 7.478785 7.892911 3.606399 1.103677 2.675491 5.366651 4.463255 9.686945 5.980655 5.594428 3.718041 3.851612 6.080133 5.551946 6.476769 6.606610 7.651576 8.019616 8.684978 8.077789 0.000000 3.451410 4.174276 4.501000 7.026740 3.295921 2.809432 2.190441 4.619129 5.679746 4.033395 6.100706 6.932609 4.049379 1.106109 2.910324 5.227148 5.242929 8.418617 6.199004 6.204510 2.709067 2.681780 4.640480 4.051182 5.936424 5.737411 6.354519 6.492175 7.808212 7.199624 1.789670 0.000000 2.689509 4.254502 4.144920 6.956498 2.769098 2.935108 2.208349 4.734017 5.310775 2.847732 6.107055 6.554645 2.783666 1.103362 3.498171 3.864114 3.777631 8.321084 4.632179 4.595824 2.217601 3.393828 5.096030 4.250820 5.294879 5.651489 6.115311 6.739112 7.435689 6.585284 1.782374 1.792343 0.000000 3.384922 3.445592 5.444351 7.687433 4.339139 2.926109 2.175676 5.655884 6.080137 5.018618 7.173251 7.511521 4.610865 2.744494 1.104976 6.429640 5.770188 9.140336 7.311546 7.026563 4.419554 2.745870 5.205802 5.536927 6.259604 5.679925 7.751061 7.553996 8.109975 8.081395 2.889473 2.684858 3.812944 0.000000 2.558915 3.853726 6.039046 8.562570 4.725848 3.505961 2.170577 6.628258 6.571690 4.845875 8.141980 8.093158 3.960230 2.822237 1.103526 6.207078 4.785622 10.036529 6.771993 6.162128 4.921101 3.860202 6.373536 6.553201 6.446687 6.303658 8.584384 8.703570 8.633170 8.533007 2.516499 3.367685 3.746961 1.792797 0.000000 2.715422 2.478692 5.216953 7.395059 4.191667 2.716591 2.182999 5.768302 5.448312 4.562733 7.204451 6.950802 3.968337 3.499970 1.101713 5.940187 4.998935 8.847407 6.680539 6.277053 4.693381 3.004923 5.325399 5.958977 5.405205 4.951986 7.814296 7.757275 7.355692 7.564851 3.732761 3.863908 4.356935 1.790042 1.797029 0.000000 4.639770 4.700225 2.558501 4.482222 2.733699 4.213916 4.935803 3.769355 3.036710 2.152277 4.187394 3.523631 3.415371 5.151360 6.392085 1.095870 3.915093 5.478450 2.189168 3.446764 3.052750 4.908293 4.682042 3.992873 2.703397 4.073496 3.752063 5.238246 4.314928 2.938072 6.030378 5.597045 4.399678 6.959653 6.973992 6.579240 0.000000 2.384965 0.993234 3.455499 5.552585 2.783976 2.010788 2.576877 4.463113 3.251759 2.862144 5.658405 4.759172 2.700999 4.030582 3.067303 3.991220 3.745287 6.954354 4.765958 4.658986 3.762200 2.866192 4.296513 4.989513 2.945044 2.929293 6.167581 6.462344 5.067010 5.299771 4.697727 4.570389 4.318354 3.847383 3.788153 2.576698 4.556616 0.000000 2.573448 4.970752 5.879722 8.504217 4.733765 4.812781 4.044293 7.188123 6.124401 3.449259 8.324895 7.415785 2.163443 4.524952 4.807224 3.913715 1.094587 9.794255 3.450921 2.191350 5.181627 5.869322 7.535166 7.289967 5.346867 6.461475 8.310247 9.281941 7.845739 7.338664 4.525821 5.613488 4.253403 5.836876 4.562186 4.996586 5.009073 4.170923 0.000000 8.811748 7.084098 4.568526 2.177408 6.026644 7.039441 8.480471 4.233072 4.237845 6.675251 2.798096 2.800626 8.034356 8.889702 9.580196 6.244196 8.865333 1.120583 7.270695 8.527600 6.304259 7.002187 4.758270 4.903146 4.912958 4.764239 2.648313 3.100126 3.094670 2.651482 9.981469 8.764057 8.487691 9.739438 10.539533 9.473036 5.269504 7.478469 9.907506 0.000000 8.875197 6.722347 4.876118 2.118621 6.330172 7.024596 8.549235 4.594673 4.091553 7.033707 3.407845 2.696272 8.259376 9.231525 9.438218 6.810918 9.132398 1.105019 7.838094 8.942493 6.838327 6.955919 4.748237 5.512174 4.779351 4.241797 3.788855 3.662304 2.421975 3.123756 10.314376 9.128055 9.008168 9.605314 10.442451 9.133648 6.009061 7.136609 10.095880 1.799859 0.000000 9.116335 7.013360 4.879724 2.120170 6.317262 7.013582 8.531303 4.096393 4.597372 7.290355 2.694945 3.412148 8.592748 8.983867 9.430050 7.188214 9.617568 1.105217 8.376897 9.519979 6.561804 6.717030 4.237693 4.782733 5.515905 4.751495 3.120654 2.426640 3.660808 3.792670 10.085860 8.682118 8.774874 9.414177 10.470481 9.276969 6.314226 7.603050 10.602932 1.800554 1.788170 0.000000 5.328821 6.261389 4.948603 6.759923 4.745397 5.965205 6.211220 6.268172 5.094311 3.453841 6.664255 5.557274 3.915030 6.413309 7.584833 2.176928 3.441000 7.596537 1.095245 2.184143 5.090924 6.886218 7.111120 6.460361 4.319443 6.035110 6.155965 7.728767 6.033069 4.850944 6.990590 7.157484 5.570949 8.380614 7.865488 7.754958 2.528212 5.744658 4.361580 7.250659 7.941439 8.543518 0.000000 4.567284 6.357725 6.208480 8.478635 5.477867 6.184780 5.875494 7.622378 6.331989 3.945067 8.391429 7.225665 3.433379 6.172721 6.967379 3.439744 2.170666 9.527518 2.185549 1.095705 5.894549 7.251206 8.248871 7.775004 5.410273 6.997354 8.095923 9.446446 7.607287 6.798135 6.396218 7.165947 5.517236 7.934624 6.915453 7.129492 4.360023 5.586039 2.525061 9.376282 9.800475 10.459508 2.522020 0.000000 C16H24N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:14,15,18,19,20,16,17,11,12,8,9,10,13,5,6,7,4,3,2,1/E:(1,2)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3/rA:44OONNCCCCCC3CCC3CCC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s2s5;s1s6;s3;s3;s5;s4s8;s4s9;s1s10;s7;s7;s10;s13;s4;s16;s17s19;s5;s6;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s2;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5342201 0.2356139 0.1863907 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12858 LenP2D= 41196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.33D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -882.506424850947 -882.602951509754 -0.096526658806 -882.819005006600 -0.216053496846 -882.838133848242 -0.019128841642 -882.851153951105 -0.013020102863 -882.852741579176 -0.001587628071 -882.852782630017 -0.000041050841 -882.852791981836 -0.000009351818 -882.853033592245 -0.000241610410 -882.853033514589 0.000000077656 -882.853033952837 -0.000000438248 -882.853034059345 -0.000000106508 -882.853034079687 -0.000000020341 -882.853034080158 -0.000000000472 -882.853034080194 -0.000000000035 -882.853034080223 -0.000000000029 -882.853034080 16 8.784050581870e+02 -5.411262875224e+03 1.972530499064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410959. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 3.01D+02 8.83D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 8.42D+01 1.75D+00. 132 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.93D-01 4.61D-02. 132 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.90D-05 5.81D-04. 71 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 9.97D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.39D-12 7.75D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 7.08D-16 1.92D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 604 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.317 -1.227 208.060 9.319 -4.779 139.512 342.702 -1.355 367.240 34.631 -2.231 246.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4588.300S 2018-03-22T00:04:47.000+01:00 -18.78700 -18.75823 -13.98590 -13.98161 -9.97256 -9.96046 -9.95349 -9.93935 -9.91546 -9.91286 -9.91236 -9.90760 -9.90626 -9.90487 -9.90266 -9.90202 -9.90029 -9.89962 -9.89714 -9.88592 -0.96518 -0.92552 -0.85236 -0.81725 -0.77421 -0.73822 -0.70448 -0.68253 -0.66774 -0.65259 -0.63198 -0.62982 -0.58634 -0.57226 -0.56172 -0.54797 -0.53760 -0.49798 -0.48224 -0.47287 -0.44876 -0.44385 -0.42794 -0.41740 -0.41673 -0.40567 -0.40149 -0.39685 -0.39300 -0.38420 -0.38215 -0.37685 -0.36492 -0.35741 -0.35178 -0.34560 -0.34138 -0.33533 -0.33298 -0.32400 -0.32023 -0.31551 -0.31247 -0.30251 -0.29730 -0.28982 -0.28698 -0.28089 -0.27743 -0.26303 -0.22716 -0.22027 -0.19408 -0.15902 -0.15427 -0.03969 -0.02782 0.03760 0.05887 0.07690 0.07789 0.08833 0.09386 0.10066 0.10528 0.10711 0.11038 0.11748 0.12106 0.12722 0.13325 0.13693 0.14379 0.14542 0.14632 0.14906 0.15478 0.15754 0.16019 0.16554 0.16655 0.17681 0.18116 0.18424 0.18545 0.19077 0.19493 0.19645 0.20133 0.20586 0.21178 0.21699 0.22278 0.22624 0.23451 0.23902 0.24417 0.24832 0.25330 0.25815 0.26808 0.27608 0.28014 0.28647 0.29420 0.29822 0.30590 0.31262 0.32164 0.33238 0.34344 0.34807 0.35282 0.35738 0.36027 0.36413 0.36622 0.36982 0.37260 0.38317 0.38461 0.39312 0.39815 0.40120 0.40749 0.41238 0.42123 0.43040 0.44295 0.44756 0.45747 0.46520 0.47039 0.47928 0.49551 0.50207 0.51141 0.52902 0.53425 0.54318 0.55454 0.56616 0.58382 0.60436 0.61881 0.62270 0.62691 0.64007 0.65051 0.66250 0.68319 0.71200 0.72427 0.74660 0.79465 0.82468 0.84099 0.85388 0.86386 0.86921 0.88517 0.89525 0.91486 0.91860 0.92764 0.93635 0.94114 0.95572 0.95938 0.97761 0.99193 0.99788 1.01138 1.01868 1.03924 1.04120 1.05911 1.07002 1.07637 1.08964 1.09911 1.10942 1.11743 1.13225 1.14276 1.15321 1.15638 1.15828 1.16730 1.17791 1.19699 1.20979 1.21887 1.22821 1.24439 1.26411 1.27965 1.29375 1.31051 1.32789 1.35239 1.48698 1.49299 1.52284 1.54285 1.64570 1.76480 1.85407 22.33343 22.48475 22.52080 22.55351 22.58512 22.58980 22.59572 22.61877 22.63579 22.64591 22.65213 22.67569 22.68195 22.69689 22.71817 22.79065 31.53679 31.58001 41.54477 41.59727 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.291199 -0.434693 -0.123343 -0.059423 -0.156141 -0.205336 0.329033 -0.356095 -0.372302 0.253794 -0.380655 -0.393405 0.102990 -0.756840 -0.737959 -0.376135 -0.386344 -0.614445 -0.266495 -0.216924 0.241536 0.239987 0.195389 0.191527 0.213510 0.243455 0.180275 0.202473 0.206486 0.179699 0.236529 0.216039 0.244762 0.206332 0.230901 0.251996 0.270932 0.353893 0.251483 0.185217 0.223142 0.220657 0.227055 0.228643 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.291199 -0.080800 -0.123343 -0.059423 0.085395 0.034651 0.329033 0.030821 0.084663 0.253794 0.002093 -0.007220 0.102990 -0.059511 -0.048729 -0.105202 -0.134861 0.014570 -0.039440 0.011719 0.00000 1.35215290e-02 -3.88661267e-03 7.74894021e-01 2.19316793e+02 -1.22692873e+00 2.08059998e+02 9.31928235e+00 -4.77883457e+00 1.39512228e+02 -6.2928 0.0004 0.0006 0.0011 5.2097 10.5560 39.7017 47.6588 70.8352 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.4717 47.5984 70.6721 87.8921 115.3443 142.4111 163.8926 181.5902 186.3958 206.7230 226.8939 234.5535 239.0364 250.6936 259.6053 278.4384 299.7797 318.1701 330.8988 342.2177 358.0179 380.2955 399.2000 433.4933 449.4930 462.7005 483.7561 494.4607 527.9783 543.1680 550.9707 609.6927 644.7524 699.7073 716.8451 739.9443 753.1646 768.0049 797.1911 809.3100 828.2212 854.2087 873.1649 889.7091 906.9185 930.9489 939.7924 955.3557 967.2650 987.6114 992.3347 1008.8664 1018.7396 1027.2930 1047.8970 1052.6607 1070.7326 1078.7186 1088.6874 1120.1622 1126.0316 1144.9615 1147.4181 1158.6811 1164.0791 1174.5688 1192.0096 1196.0597 1205.3776 1213.0939 1229.0987 1240.6696 1266.8124 1268.5820 1280.5812 1287.0621 1314.1296 1319.3828 1332.2737 1345.4634 1368.2924 1371.7249 1372.1442 1375.4142 1380.9484 1384.3512 1396.1212 1427.5717 1437.5729 1453.3140 1453.7748 1458.8523 1460.6051 1463.9140 1466.4121 1470.2134 1475.6214 1476.0578 1480.5088 1490.1845 1581.3006 1614.8012 2836.8299 2840.2722 2858.9149 2885.0548 2932.5912 2959.9086 2986.6295 2996.2045 3013.7335 3014.3696 3021.1187 3026.9143 3052.9978 3056.1716 3072.9611 3081.4572 3091.9449 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