Gaussian 09 GINC-KIMIK2023 CBGUSER 000140686 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5914.inp" -scrdir="/scratch/" chk=000140686.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140686 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 37 4 8 14 4 5 7 16 9 17 6 12 8 18 19 10 20 21 13 22 11 23 24 11 25 26 27 28 15 29 30 31 32 33 34 35 36 38 39 40 1.4355 0.9724 1.4914 1.4875 1.4689 1.5603 1.5475 1.5474 1.0997 1.5482 1.0995 1.532 1.5324 1.5439 1.0983 1.0985 1.5273 1.0938 1.0965 1.5396 1.0989 1.5244 1.0946 1.0989 1.5222 1.0973 1.0959 1.0962 1.0959 1.5145 1.098 1.0956 1.0961 1.0957 1.0943 1.0937 1.0939 1.0955 1.0946 1.0927 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 4 4 4 5 5 7 2 2 2 3 3 9 1 1 1 3 3 6 5 5 5 8 8 18 3 3 3 10 10 20 2 2 2 6 6 13 4 4 4 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 5 5 5 15 15 29 8 8 8 31 31 32 2 2 2 34 34 35 12 12 12 38 38 39 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 8 14 14 5 7 16 7 16 16 3 9 17 9 17 17 3 6 12 6 12 12 8 18 19 18 19 19 10 20 21 20 21 21 6 13 22 13 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 108.2926 110.9234 111.5042 111.0266 110.8825 110.6913 105.7165 113.4126 107.9495 107.8062 110.8451 114.7815 108.2657 107.6166 108.4602 106.6394 108.8856 109.1747 104.8619 110.4622 113.2249 110.0229 113.47 109.7041 109.3164 109.1428 108.3832 106.5871 112.4001 111.433 110.3275 107.4356 108.6655 106.3358 111.5187 113.1225 109.1237 107.1156 108.1604 107.611 112.6437 111.7104 108.4965 110.1484 108.6632 104.8231 112.1324 109.1114 109.6927 109.3238 109.6861 106.7442 110.7166 110.3256 109.6032 109.85 109.4334 106.8288 111.2082 109.7623 111.6478 107.8479 109.7976 106.3925 110.8244 111.3286 111.8508 107.7203 106.3621 108.5369 111.717 111.8022 111.9442 103.6366 108.7675 108.593 112.1502 113.225 109.3072 108.3218 106.9645 106.5383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 6 6 6 5 5 5 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 5 29 29 29 30 30 30 1 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 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 3 6 12 3 9 17 3 9 17 6 13 22 6 13 22 34 35 36 34 35 36 2 9 17 2 9 17 2 9 17 1 6 12 1 6 12 1 6 12 10 20 21 10 20 21 10 20 21 11 23 24 11 23 24 11 23 24 8 18 19 8 18 19 8 18 19 15 29 30 15 29 30 15 29 30 2 13 22 2 13 22 2 13 22 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 38 39 40 38 39 40 38 39 40 -175.1452 -54.4719 63.3894 -60.1655 177.6615 58.6816 175.5357 53.3626 -65.6172 57.4882 178.3083 -61.939 -177.9419 -57.1217 62.6309 -61.5839 -177.2197 60.6805 174.1753 58.5396 -63.5602 57.3262 -176.4108 -61.4034 -69.4509 56.8121 171.8195 174.0707 -59.6663 55.3411 68.4348 -51.4436 -175.3473 -166.3045 73.817 -50.0866 -46.9277 -166.8061 69.2902 -55.3635 -176.0251 66.0925 179.2733 58.6117 -59.2706 59.8145 -60.8471 -178.7295 64.7465 -59.8513 -174.911 -59.1586 176.2436 61.1839 -175.3675 60.0348 -55.025 -69.8276 167.8127 51.2712 49.8767 -72.483 170.9755 175.6059 53.2462 -63.2954 64.0581 -55.2002 -172.9252 -54.5154 -173.7737 68.5013 -178.659 62.0827 -55.6424 -53.0529 -177.3232 66.9438 69.6173 -54.653 -170.386 -174.6744 61.0553 -54.6778 52.97 -68.2949 175.0986 175.907 54.6421 -61.9644 -69.4305 169.3047 52.6981 -170.9473 -51.073 70.547 -47.6614 72.2129 -166.1671 68.4365 -171.6892 -50.0692 57.7496 -64.0689 178.5662 -176.8003 61.3813 -55.9837 -62.4971 175.6845 58.3195 -53.1482 68.9491 -174.0655 67.9945 -169.9083 -52.9229 -175.2805 -53.1833 63.8022 -56.0782 66.8792 -174.5299 64.3172 -172.7254 -54.1345 179.8493 -57.1933 61.3976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9462 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.15D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00355 0.00419 0.00509 0.00538 0.00648 0.00811 0.00852 0.00900 0.01031 0.01511 0.02071 0.02173 0.02568 0.03214 0.03551 0.03673 0.03810 0.03927 0.04163 0.04244 0.04436 0.04719 0.04815 0.04898 0.04914 0.04943 0.05001 0.05278 0.05419 0.05482 0.05586 0.05636 0.05667 0.05757 0.06121 0.06182 0.06625 0.07003 0.07206 0.07390 0.07553 0.07982 0.08094 0.08129 0.08212 0.08461 0.08513 0.08679 0.09023 0.09418 0.11539 0.12034 0.12168 0.12675 0.14724 0.15174 0.15376 0.15797 0.15862 0.16000 0.16000 0.16000 0.16015 0.16028 0.16113 0.16167 0.16349 0.17140 0.18033 0.19786 0.20800 0.22684 0.24030 0.26043 0.26685 0.26902 0.27359 0.27969 0.28606 0.29061 0.29229 0.29445 0.29737 0.31252 0.32452 0.33449 0.33700 0.33801 0.33819 0.33853 0.33880 0.33925 0.33985 0.34035 0.34057 0.34115 0.34121 0.34122 0.34143 0.34151 0.34169 0.34209 0.34299 0.34324 0.34341 0.34410 0.34474 0.34523 0.35263 0.35898 0.36977 0.38723 0.52804 RFO step: Lambda=-5.41931839D-07. 1 2 3 0.00150053 0.00000230 0.00000000 0.00000198 0.00000015 0.00000015 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 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 2.82851 1.87456 2.84716 2.83632 2.79895 2.94634 2.92780 2.93023 2.09683 2.92769 2.11233 2.91775 2.93411 2.92182 2.09284 2.09805 2.92436 2.09118 2.09088 2.91691 2.12084 2.92009 2.08839 2.09664 2.92168 2.09880 2.09278 2.09309 2.09306 2.91507 2.10083 2.09297 2.08921 2.09017 2.08524 2.08177 2.08105 2.11719 2.08664 2.08821 2.08863 1.88094 1.92429 1.95861 1.94969 1.92501 1.93733 1.85700 1.97948 1.86442 1.89476 1.92247 1.97829 1.90436 1.89096 1.87671 1.88811 1.81433 1.90682 1.89084 1.91607 2.00219 1.92853 1.98618 1.90757 1.90673 1.89336 1.89918 1.86712 1.94605 1.92536 1.90738 1.90877 1.89634 1.87847 1.91586 1.96040 1.90867 1.89917 1.88083 1.89714 1.96459 1.94143 1.86352 1.93927 1.90184 1.84734 1.94026 1.90897 1.91886 1.90304 1.92652 1.86450 1.92479 1.91054 1.92110 1.90638 1.92540 1.87486 2.00111 1.87367 1.91068 1.90642 1.92100 1.84383 1.91316 1.92174 1.97279 1.88746 1.87070 1.89552 1.92327 1.91984 1.97614 1.86586 1.88681 1.88820 1.92801 1.94791 1.93472 1.88129 1.89260 1.87719 -3.07998 -1.03548 1.06643 -1.09508 3.06632 0.96122 3.00271 0.88093 -1.22418 1.03561 -3.13220 -1.02438 -3.05710 -0.94173 1.16609 -1.06895 -3.12180 1.04656 3.04285 0.99000 -1.12483 1.03440 -3.07584 -1.03890 -1.17468 0.99827 3.03521 3.05023 -1.06001 0.97694 1.11937 -0.91868 -3.10233 -2.97852 1.26661 -0.91704 -0.89179 -2.92984 1.16969 -0.99421 -3.11872 1.10250 3.11031 0.98580 -1.07616 1.04099 -1.08351 3.13771 1.12386 -1.06558 -3.07319 -1.01548 3.07827 1.07066 -3.04506 1.04869 -0.95892 -1.08016 3.08363 1.04613 0.89895 -1.22045 3.02524 3.12435 1.00496 -1.03254 1.05678 -1.06452 -3.05794 -0.96097 -3.08226 1.20750 -3.13808 1.02382 -0.96961 -0.95525 -3.10705 1.12195 1.17203 -0.97977 -3.03395 -3.08571 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0.00012 -0.00042 -0.00008 0.00011 -0.00043 -0.00009 -0.00049 -0.00033 -0.00051 -0.00071 -0.00054 -0.00073 -0.00065 -0.00048 -0.00067 0.00013 0.00010 0.00023 0.00027 0.00023 0.00037 0.00015 0.00012 0.00025 0.00060 0.00088 0.00092 0.00068 0.00096 0.00101 0.00027 0.00055 0.00060 0.00017 -0.00015 -0.00029 0.00039 0.00007 -0.00007 0.00054 0.00022 0.00008 -0.00168 -0.00137 -0.00152 -0.00195 -0.00165 -0.00179 -0.00210 -0.00179 -0.00194 -0.00014 -0.00021 -0.00009 0.00008 0.00001 0.00013 0.00016 0.00009 0.00021 0.00003 -0.00027 -0.00016 0.00012 -0.00019 -0.00007 0.00002 -0.00029 -0.00017 0.00154 0.00166 0.00172 0.00159 0.00170 0.00176 0.00135 0.00147 0.00153 -0.00079 -0.00099 -0.00082 -0.00107 -0.00127 -0.00110 -0.00094 -0.00114 -0.00098 0.00035 0.00051 0.00038 0.00054 0.00070 0.00057 0.00055 0.00071 0.00058 0.00176 0.00215 0.00218 0.00154 0.00193 0.00195 0.00169 0.00208 0.00210 2.82884 1.87459 2.84686 2.83645 2.79875 2.94637 2.92756 2.93031 2.09680 2.92766 2.11249 2.91759 2.93395 2.92199 2.09284 2.09812 2.92429 2.09131 2.09090 2.91698 2.12091 2.92012 2.08854 2.09671 2.92172 2.09889 2.09286 2.09317 2.09315 2.91515 2.10097 2.09296 2.08930 2.09020 2.08529 2.08196 2.08114 2.11720 2.08677 2.08825 2.08883 1.88099 1.92436 1.95787 1.95007 1.92505 1.93721 1.85706 1.97936 1.86455 1.89479 1.92252 1.97761 1.90443 1.89138 1.87685 1.88816 1.81464 1.90653 1.89063 1.91609 2.00223 1.92863 1.98591 1.90770 1.90678 1.89367 1.89895 1.86714 1.94618 1.92539 1.90730 1.90871 1.89640 1.87838 1.91593 1.96050 1.90875 1.89902 1.88068 1.89718 1.96477 1.94124 1.86344 1.93908 1.90207 1.84743 1.94036 1.90897 1.91871 1.90323 1.92641 1.86447 1.92497 1.91054 1.92103 1.90645 1.92532 1.87477 2.00099 1.87365 1.91070 1.90625 1.92118 1.84396 1.91304 1.92186 1.97300 1.88755 1.87052 1.89538 1.92311 1.92001 1.97613 1.86566 1.88685 1.88834 1.92800 1.94804 1.93458 1.88154 1.89234 1.87721 -3.08560 -1.04105 1.06069 -1.09469 3.06661 0.96185 3.00309 0.88121 -1.22355 1.03548 -3.13242 -1.02443 -3.05787 -0.94258 1.16540 -1.06836 -3.12099 1.04708 3.04361 0.99099 -1.12414 1.03431 -3.07648 -1.03919 -1.17455 0.99785 3.03513 3.05034 -1.06044 0.97685 1.11888 -0.91900 -3.10284 -2.97923 1.26607 -0.91777 -0.89244 -2.93033 1.16902 -0.99408 -3.11862 1.10273 3.11057 0.98604 -1.07580 1.04115 -1.08339 3.13796 1.12445 -1.06470 -3.07227 -1.01480 3.07923 1.07166 -3.04479 1.04925 -0.95832 -1.07999 3.08348 1.04584 0.89934 -1.22038 3.02517 3.12489 1.00517 -1.03246 1.05510 -1.06589 -3.05946 -0.96292 -3.08391 1.20571 -3.14017 1.02202 -0.97155 -0.95539 -3.10726 1.12186 1.17211 -0.97976 -3.03383 -3.08556 1.04576 -1.00831 0.96192 -1.14082 3.10037 3.09609 0.99334 -1.04865 -1.14130 3.03914 0.99715 -2.93013 -0.85569 1.26768 -0.80516 1.26928 -2.89054 1.23842 -2.97033 -0.84696 1.00026 -1.09779 3.12861 -3.09260 1.09253 -0.96425 -1.06363 3.12150 1.06471 -0.95013 1.15039 -3.07593 1.15601 -3.02666 -0.96980 -3.08412 -0.98360 1.07326 -0.90234 1.19082 -3.00024 1.20073 -2.98930 -0.89718 -3.06540 -0.97224 1.11988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000031 0.008157 0.001500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.054911e-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 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 37 4 8 14 4 5 7 16 9 17 6 12 8 18 19 10 20 21 13 22 11 23 24 11 25 26 27 28 15 29 30 31 32 33 34 35 36 38 39 40 1.4968 0.992 1.5067 1.5009 1.4811 1.5591 1.5493 1.5506 1.1096 1.5493 1.1178 1.544 1.5527 1.5462 1.1075 1.1102 1.5475 1.1066 1.1064 1.5436 1.1223 1.5452 1.1051 1.1095 1.5461 1.1106 1.1074 1.1076 1.1076 1.5426 1.1117 1.1076 1.1056 1.1061 1.1035 1.1016 1.1012 1.1204 1.1042 1.105 1.1053 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 4 4 8 4 4 4 5 5 7 2 2 2 3 3 9 1 1 1 3 3 6 5 5 5 8 8 18 3 3 3 10 10 20 2 2 2 6 6 13 4 4 4 11 11 23 7 7 7 11 11 25 9 9 9 10 10 27 5 5 5 15 15 29 8 8 8 31 31 32 2 2 2 34 34 35 12 12 12 38 38 39 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 37 8 14 14 5 7 16 7 16 16 3 9 17 9 17 17 3 6 12 6 12 12 8 18 19 18 19 19 10 20 21 20 21 21 6 13 22 13 22 22 11 23 24 23 24 24 11 25 26 25 26 26 10 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 107.7699 110.2538 112.2203 111.7089 110.2949 111.0008 106.3982 113.4159 106.8234 108.5616 110.1493 113.3479 109.1117 108.3442 107.5275 108.1809 103.9534 109.2525 108.3369 109.7828 114.7168 110.4966 113.7998 109.2955 109.2476 108.4816 108.815 106.9779 111.5006 110.3147 109.2849 109.3645 108.6522 107.6282 109.7708 112.3224 109.359 108.8147 107.7634 108.698 112.5626 111.2359 106.7719 111.1122 108.9676 105.845 111.1689 109.3759 109.9424 109.0362 110.3817 106.828 110.2822 109.4659 110.0712 109.2276 110.3173 107.4218 114.6551 107.3534 109.4741 109.2299 110.0652 105.6439 109.6159 110.1075 113.0327 108.1436 107.1835 108.605 110.1952 109.9989 113.2244 106.9056 108.1062 108.1858 110.4666 111.6067 110.8512 107.7902 108.4379 107.5551 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 37 37 37 8 8 8 14 14 14 4 4 4 14 14 14 4 4 4 8 8 8 5 5 5 7 7 7 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 5 5 5 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 3 3 3 12 12 12 1 1 1 3 3 3 6 6 6 5 5 5 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 2 2 2 6 6 6 22 22 22 4 4 4 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 5 5 5 29 29 29 30 30 1 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 4 4 4 4 4 4 4 4 4 5 5 5 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 5 5 5 4 4 4 4 4 4 8 8 8 8 8 8 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 3 6 12 3 9 17 3 9 17 6 13 22 6 13 22 34 35 36 34 35 36 2 9 17 2 9 17 2 9 17 1 6 12 1 6 12 1 6 12 10 20 21 10 20 21 10 20 21 11 23 24 11 23 24 11 23 24 8 18 19 8 18 19 8 18 19 15 29 30 15 29 30 15 29 30 2 13 22 2 13 22 2 13 22 11 25 26 11 25 26 11 25 26 31 32 33 31 32 33 31 32 33 10 27 28 10 27 28 10 27 28 9 27 28 9 27 28 9 27 28 38 39 40 38 39 40 38 39 -176.4696 -59.3284 61.1021 -62.7433 175.6874 55.074 172.0426 50.4733 -70.1402 59.3363 -179.4617 -58.6927 -175.1589 -53.9569 66.8121 -61.2462 -178.8658 59.9637 174.3422 56.7226 -64.4479 59.2668 -176.2326 -59.5244 -67.304 57.1966 173.9048 174.7656 -60.7339 55.9744 64.1352 -52.6364 -177.7505 -170.6568 72.5717 -52.5424 -51.096 -167.8676 67.0183 -56.9642 -178.6892 63.1689 178.2074 56.4824 -61.6595 59.6445 -62.0806 179.7775 64.3922 -61.053 -176.0807 -58.1829 176.3719 61.3441 -174.469 60.0858 -54.9419 -61.8884 176.6789 59.9388 51.5061 -69.9265 173.3333 179.0123 57.5797 -59.1605 60.5488 -60.9924 -175.2073 -55.0592 -176.6004 69.1847 -179.7985 58.6604 -55.5545 -54.7319 -178.0208 64.283 67.1524 -56.1366 -173.8328 -176.7984 59.9126 -57.7836 55.1126 -65.3487 177.6469 177.3863 56.925 -60.0794 -65.3924 174.1463 57.1419 -167.9722 -49.1222 72.5343 -46.2235 72.6265 -165.717 70.8788 -170.2712 -48.6147 57.3561 -62.8422 179.3031 -177.1314 62.6702 -55.1844 -60.8877 178.914 61.0593 -54.4583 65.8834 -176.2598 66.2034 -173.4549 -55.598 -176.7385 -56.3968 61.4601 -51.8009 68.1055 -172.0261 68.7089 -171.3847 -51.5163 -175.7309 -55.8245 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.622714 0.000000 2.427623 2.512944 0.000000 3.018342 1.491411 1.560279 0.000000 1.435516 2.973291 1.547453 2.559367 0.000000 2.419201 2.506228 2.529689 2.922741 1.532036 0.000000 3.809151 3.095043 1.547372 2.556356 2.586864 3.196729 0.000000 3.062003 1.487496 2.947218 2.453868 2.571957 1.543933 3.736810 0.000000 4.362646 2.560676 2.508724 1.548235 3.896803 4.381016 2.927121 3.866072 0.000000 4.970479 3.695356 2.555036 2.994596 3.943543 4.559090 1.527307 4.751226 2.506514 0.000000 5.268331 3.131516 2.973855 2.556960 4.431217 4.806259 2.530150 4.494494 1.524380 1.522228 0.000000 2.353162 4.367959 2.571585 3.941218 1.532393 2.510585 3.014525 3.909238 5.080272 4.449997 5.343057 0.000000 4.427680 2.526185 4.354100 3.844169 3.881789 2.480556 4.833819 1.539582 5.086262 5.817899 5.495459 4.983678 0.000000 4.765087 1.468926 3.827564 2.447079 4.361443 3.813141 4.382863 2.436877 2.954153 4.633158 3.628463 5.807555 2.938855 0.000000 2.863521 5.286927 2.987241 4.463245 2.514195 3.861927 3.425695 5.083009 5.308452 4.554344 5.596834 1.514522 6.324989 6.676484 0.000000 2.554539 3.421246 1.099674 2.138526 2.157023 3.456071 2.155072 3.886345 2.670935 2.771807 3.279642 2.870333 5.360431 4.579846 2.706201 0.000000 2.685602 2.112128 2.174802 1.099490 2.790393 3.250683 3.492791 2.667633 2.140277 3.951887 3.470707 4.239956 4.116134 2.723587 4.656138 2.412539 0.000000 3.359072 2.827089 2.870272 3.408984 2.165188 1.098300 2.967958 2.168436 4.676133 4.352423 4.750541 2.692751 2.651693 4.149923 4.109725 3.882389 4.003131 0.000000 2.599331 3.436332 3.475823 3.885067 2.160383 1.098512 4.206450 2.158753 5.394063 5.618734 5.897823 2.768207 2.694237 4.590037 4.172106 4.271937 4.005867 1.761202 0.000000 4.072940 4.092221 2.197186 3.517668 2.847910 3.636048 1.093780 4.507462 3.902727 2.128408 3.451143 2.681189 5.564142 5.437659 2.865359 2.511540 4.336892 3.310518 4.496599 0.000000 4.195402 2.819000 2.185254 2.849475 2.837098 2.887681 1.096453 3.366963 3.379568 2.146340 2.837076 3.308353 4.172743 4.093927 4.094595 3.071470 3.863294 2.355542 3.901872 1.753054 0.000000 2.791594 2.119262 3.346716 2.706070 2.854611 2.156139 4.454946 1.098906 4.141503 5.418949 5.072127 4.259938 2.145148 2.699554 5.298555 4.074697 2.450111 3.057841 2.429826 5.201704 4.281268 0.000000 5.055441 2.851651 3.485094 2.202002 4.738643 5.033858 3.955793 4.210032 1.094554 3.457991 2.161303 6.035902 5.280509 2.666040 6.322614 3.664597 2.493467 5.382254 5.999197 4.967495 4.260372 4.361886 0.000000 4.398078 3.477236 2.723244 2.164284 4.138604 4.942664 3.275223 4.614914 1.098904 2.751717 2.145561 5.184817 5.963385 3.927354 5.100766 2.418181 2.414290 5.325202 5.899863 4.057443 3.996894 4.743881 1.738126 0.000000 5.105636 4.453645 2.855914 3.446145 4.270304 5.178321 2.152707 5.459877 2.806658 1.097301 2.150977 4.636848 6.667243 5.375112 4.375339 2.630094 4.210928 5.099517 6.186475 2.411405 3.045823 5.987248 3.774125 2.601939 0.000000 5.892921 4.421472 3.497764 3.968458 4.739182 5.200776 2.159117 5.454126 3.455186 1.095924 2.154573 5.052441 6.332495 5.305941 5.197170 3.786228 4.980475 4.781063 6.245046 2.467615 2.428162 6.240277 4.290572 3.764379 1.760123 0.000000 5.633489 2.851774 3.418075 2.840748 4.680642 4.703217 2.849017 4.236885 2.164762 2.156846 1.096178 5.642527 4.966238 3.191027 6.148845 3.997142 3.829804 4.506703 5.788287 3.826779 2.719688 4.951861 2.511762 3.060719 3.055167 2.444731 0.000000 6.214864 4.124830 3.950850 3.499673 5.455786 5.897135 3.469996 5.535265 2.155386 2.151332 1.095897 6.314547 6.504266 4.385918 6.411633 4.061442 4.279972 5.838545 6.986056 4.259667 3.833649 6.056302 2.466475 2.460695 2.431501 2.506169 1.760165 0.000000 2.552968 4.992087 3.511557 4.722798 2.166009 2.764618 4.062850 4.227357 5.994469 5.526675 6.353543 1.097983 5.132852 6.382884 2.125720 3.811011 4.871691 3.037222 2.567990 3.741678 4.222023 4.446836 6.886973 6.117156 5.730965 6.113855 6.589623 7.351143 0.000000 3.328378 4.535969 2.912699 4.299143 2.187949 2.740713 2.779150 4.176410 5.319552 4.235895 5.276618 1.095560 5.047282 6.003359 2.148953 3.384629 4.827174 2.460849 3.098303 2.255473 2.854564 4.762498 6.306021 5.539899 4.553934 4.617832 5.457565 6.243005 1.756353 0.000000 4.531498 3.465024 4.909592 4.629782 4.103381 2.621508 5.442356 2.184417 5.990124 6.590538 6.428508 4.999467 1.096122 3.979070 6.419477 5.880674 4.796699 2.819420 2.374496 6.023827 4.792661 2.544279 6.253104 6.789979 7.397141 7.097808 5.953240 7.469923 4.913503 5.087897 0.000000 5.059181 2.742304 4.536324 4.136598 4.232827 2.832463 4.654611 2.190425 5.204203 5.567490 5.303801 5.180535 1.095689 3.197948 6.548591 5.613348 4.655179 2.560981 3.209304 5.361882 3.804182 3.067557 5.445558 6.159625 6.521051 5.904718 4.622186 6.290630 5.429182 5.012450 1.770063 0.000000 5.095199 2.895423 5.064809 4.255620 4.733555 3.447484 5.626600 2.195862 5.360974 6.442089 5.880764 5.953964 1.094268 2.742004 7.230202 6.014334 4.388913 3.717645 3.630987 6.451820 5.006367 2.440975 5.331827 6.270535 7.287909 6.983790 5.299769 6.807264 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4.781590 2.536630 0.000000 5.206181 3.122030 2.988590 2.573935 4.447443 4.806654 2.552088 4.510136 1.545246 1.546087 0.000000 2.472530 4.404146 2.612066 3.969075 1.552663 2.544323 3.081519 3.947619 5.131729 4.520480 5.417432 0.000000 4.436977 2.528876 4.383545 3.857316 3.920377 2.512489 4.850582 1.543562 5.080473 5.855418 5.503686 5.052849 0.000000 4.712978 1.481139 3.844189 2.480238 4.390491 3.822948 4.355596 2.468014 2.933816 4.611615 3.578836 5.863245 2.926376 0.000000 3.023003 5.409007 3.126401 4.585694 2.605496 3.949987 3.589338 5.191206 5.465565 4.715295 5.773208 1.542588 6.449403 6.822618 0.000000 2.505879 3.442543 1.109596 2.153815 2.150982 3.461636 2.175081 3.915936 2.708248 2.784707 3.317229 2.880351 5.397787 4.624843 2.818072 0.000000 2.484273 2.149948 2.174884 1.117799 2.756256 3.226908 3.508574 2.667970 2.174947 3.987674 3.519324 4.225744 4.116667 2.816006 4.734838 2.424719 0.000000 3.437344 2.780261 2.845696 3.378664 2.177282 1.107483 2.913996 2.168586 4.639909 4.322548 4.710857 2.756455 2.695180 4.111029 4.209376 3.865955 3.971661 0.000000 2.718191 3.446864 3.490835 3.899213 2.178713 1.110241 4.195550 2.174975 5.408077 5.633362 5.912769 2.769729 2.733033 4.632656 4.220788 4.289882 4.002361 1.782479 0.000000 4.103964 4.067377 2.195544 3.526165 2.823812 3.589770 1.106605 4.494000 3.953604 2.180589 3.505758 2.708875 5.561582 5.414175 3.000796 2.529061 4.345958 3.228828 4.441815 0.000000 4.210777 2.745370 2.182170 2.821653 2.848158 2.861045 1.106446 3.338198 3.362645 2.171222 2.822941 3.411206 4.156338 3.997841 4.279291 3.089280 3.845483 2.294330 3.880029 1.786166 0.000000 2.698742 2.151525 3.351384 2.701365 2.852369 2.170021 4.459101 1.122301 4.128128 5.440254 5.082871 4.267426 2.180104 2.779859 5.368461 4.080558 2.413339 3.081202 2.469106 5.185357 4.259158 0.000000 4.910952 2.842662 3.499830 2.204960 4.738021 5.018628 3.989498 4.197246 1.105129 3.507015 2.199841 6.082443 5.250150 2.634323 6.476355 3.707063 2.525890 5.342199 6.004325 5.025536 4.242291 4.330176 0.000000 4.257153 3.472429 2.716802 2.150172 4.123422 4.926926 3.296751 4.613269 1.109495 2.772343 2.175608 5.209556 5.958110 3.929794 5.230079 2.431016 2.425012 5.284266 5.904493 4.107547 3.987441 4.716438 1.766875 0.000000 5.055343 4.446255 2.844276 3.438701 4.266230 5.176741 2.183733 5.476389 2.819253 1.110635 2.178081 4.688701 6.695625 5.352835 4.517595 2.613648 4.215566 5.071756 6.192943 2.491065 3.087749 5.983006 3.807819 2.597207 0.000000 5.904008 4.450646 3.519125 4.009488 4.771366 5.232413 2.188667 5.513624 3.503035 1.107450 2.193049 5.139651 6.405019 5.301435 5.355670 3.804137 5.037507 4.776042 6.278015 2.518614 2.488529 6.293205 4.362062 3.798154 1.781042 0.000000 5.550062 2.808666 3.405989 2.840350 4.664732 4.663132 2.835883 4.215946 2.180669 2.178325 1.107614 5.687463 4.935848 3.100687 6.296146 4.014843 3.862293 4.423632 5.759601 3.840040 2.656688 4.938552 2.551884 3.091618 3.089456 2.498765 0.000000 6.163936 4.121592 3.986328 3.529181 5.491028 5.910349 3.514309 5.556721 2.188446 2.192338 1.107598 6.411186 6.509883 4.329197 6.616006 4.124732 4.345471 5.809738 7.014627 4.347372 3.838148 6.072893 2.513710 2.520418 2.491255 2.547890 1.785551 0.000000 2.688701 4.972109 3.535478 4.713178 2.162484 2.738855 4.112978 4.192941 6.016539 5.590353 6.403330 1.111711 5.123261 6.383533 2.178330 3.830753 4.815848 3.060563 2.496595 3.771419 4.287627 4.385070 6.893262 6.127686 5.791700 6.198122 6.595739 7.427790 0.000000 3.433827 4.556079 2.937704 4.322590 2.187242 2.745491 2.832652 4.200032 5.370920 4.304284 5.348134 1.107551 5.104215 6.034677 2.185996 3.389426 4.817965 2.492563 3.062881 2.260621 2.959680 4.767055 6.356506 5.569810 4.614133 4.704919 5.497459 6.337731 1.768225 0.000000 4.566475 3.466235 4.925565 4.638007 4.125466 2.634743 5.438848 2.179597 5.985489 6.613025 6.432047 5.036485 1.105561 3.990428 6.502844 5.904166 4.791174 2.850769 2.390302 5.990238 4.761614 2.581220 6.229684 6.783082 7.411989 7.150963 5.915711 7.475219 4.869819 5.105205 0.000000 5.080022 2.708956 4.550540 4.130603 4.269316 2.860291 4.653316 2.186285 5.174061 5.582958 5.281024 5.266176 1.106069 3.120272 6.685394 5.636970 4.646423 2.597130 3.245586 5.347874 3.772041 3.098433 5.392859 6.134921 6.534832 5.957181 4.556681 6.261482 5.445941 5.086992 1.790874 0.000000 5.080784 2.931136 5.109004 4.287504 4.779904 3.489154 5.662217 2.221044 5.369239 6.499059 5.907487 6.026862 1.103462 2.764221 7.362794 6.066379 4.407727 3.769296 3.680497 6.470410 5.004405 2.487280 5.310922 6.278820 7.331432 7.078139 5.296058 6.826559 6.095240 6.151560 1.777841 1.794381 0.000000 5.391897 2.129300 4.125835 2.745489 4.989723 4.614084 4.406141 3.423876 2.576379 4.284357 2.998436 6.410284 3.910459 1.101627 7.232953 4.802720 3.239981 4.771632 5.529959 5.508857 4.118932 3.794269 2.066325 3.614348 5.013304 4.895246 2.481887 3.542308 7.064656 6.511168 4.999726 3.897694 3.768378 0.000000 5.405666 2.126546 4.633737 3.434434 4.981049 4.096713 4.982928 2.693348 3.954024 5.330366 4.359571 6.381817 2.516521 1.101247 7.498204 5.524429 3.801346 4.238907 4.781026 5.997774 4.406165 3.133530 3.661157 4.989433 6.183920 5.877416 3.660385 5.098620 6.801594 6.445643 3.593997 2.556900 2.133213 1.769715 0.000000 4.665263 2.181220 4.264576 2.789513 4.701428 4.250281 5.074580 2.811948 3.273964 5.340296 4.273403 6.242408 3.356579 1.120367 7.118878 4.884294 2.669944 4.773924 4.922668 6.109162 4.871114 2.659091 2.777934 4.080002 5.929663 6.145960 3.997874 4.943228 6.679684 6.589630 4.299957 3.843497 2.978069 1.798874 1.799473 0.000000 0.991974 4.170699 3.272772 3.766352 2.032403 2.634786 4.580382 3.314080 5.184463 5.824331 6.116941 2.637018 4.508120 5.293550 3.311944 3.445781 3.322339 3.630271 2.445645 4.759818 4.847253 2.878659 5.799763 5.240145 5.971601 6.727475 6.376599 7.104817 2.422165 3.624168 4.398800 5.238618 5.162214 6.087791 5.854321 5.199314 0.000000 2.640658 5.570662 3.348858 4.604321 2.809578 4.248313 4.188093 5.314798 5.498676 5.205512 6.073215 2.188610 6.668609 6.891331 1.104203 2.824127 4.495201 4.753742 4.447008 3.810399 4.939056 5.262253 6.426555 5.131992 4.902944 5.989660 6.676785 6.881400 2.578703 3.103048 6.719840 7.063504 7.484194 7.337293 7.642925 7.014862 2.905904 0.000000 3.537183 5.363486 2.900370 4.399874 2.951438 4.342130 3.075326 5.449475 4.992054 3.942511 5.126170 2.203649 6.757871 6.740930 1.105034 2.423914 4.700150 4.471458 4.845484 2.403900 3.944661 5.725515 6.056179 4.672771 3.597658 4.536966 5.754253 5.865229 3.106786 2.522606 6.970865 6.882972 7.649418 6.986082 7.481297 7.111412 4.061021 1.784929 0.000000 3.967676 6.407521 4.179154 5.664188 3.552512 4.734785 4.445803 6.093876 6.533576 5.564106 6.738267 2.194285 7.245173 7.846945 1.105253 3.898550 5.827462 4.883232 4.845506 3.675052 5.062165 6.295626 7.560540 6.289521 5.342838 6.070688 7.235938 7.558481 2.473696 2.563644 7.184281 7.440385 8.206974 8.273080 8.467801 8.170488 4.066813 1.792437 1.783102 0.000000 0.7040471 0.5792934 0.3891719 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= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 9870 NPrTT= 48595 LenC2= 9448 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.28D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.056584276045 -639.165468175581 -0.108883899536 -639.455210410523 -0.289742234942 -639.459616334204 -0.004405923681 -639.464036495454 -0.004420161249 -639.464124081545 -0.000087586091 -639.464136729498 -0.000012647953 -639.463725428349 0.000411301149 -639.463726499265 -0.000001070916 -639.463726481588 0.000000017677 -639.463726603451 -0.000000121863 -639.463726604781 -0.000000001330 -639.463726605027 -0.000000000246 -639.463726605052 -0.000000000025 -639.463726605042 0.000000000010 -639.463726605 15 6.368196293530e+02 -3.828760957357e+03 1.381928829371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07136230e-01 4.10647904e-01 2.42965423e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013959045 -0.007526259 -0.037077859 0.002256333 -0.004578575 0.010335553 0.005710434 0.004726137 -0.000970325 -0.004606959 -0.007096652 0.002342173 -0.001978419 -0.000846943 0.025927485 0.008989090 -0.005947187 -0.001115372 -0.001145389 0.004767321 0.000981867 -0.004461459 0.002943579 0.014096731 0.003405212 0.005695979 0.001754164 -0.000468189 -0.001518209 0.001827061 0.004269301 -0.003185213 0.000497848 0.001132582 -0.007816122 0.004981039 0.004814804 -0.000923914 -0.003727053 0.004652850 -0.003117461 0.009131007 -0.016379838 -0.006914226 0.000188689 -0.003690892 -0.002065397 -0.004491500 -0.004774252 0.005207534 -0.011653973 0.002021849 -0.001791874 0.005132329 -0.004077759 0.005992554 -0.000609252 -0.009124561 0.000222371 0.000889129 0.003623215 0.005613323 0.002917422 -0.002734697 0.004936095 -0.014052279 0.006419653 0.003315029 -0.003124480 -0.006174455 -0.001254983 -0.004217689 -0.003573813 -0.005751305 -0.005241813 -0.000375551 -0.003764305 0.006808099 0.003178978 0.005137844 0.004266956 0.004895998 -0.006542876 -0.001250670 -0.001157084 0.009259652 0.000765542 0.001384912 -0.000945056 0.007103515 -0.005638075 0.003316177 -0.000306800 0.001417675 -0.004021610 0.005030434 0.006278940 0.002792548 -0.001174539 -0.000090391 -0.007470703 -0.002015245 -0.001400337 0.006477781 0.003762730 0.002465977 0.005360417 -0.014297052 -0.007819956 0.013643413 -0.000187005 0.002037399 0.001864397 -0.005696618 0.004359307 -0.005754494 0.000420609 -0.007601479 -0.002438785 0.002049139 0.037077859 0.006874096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -639.475328634699 -639.475351995458 -0.000023360759 -639.475351792320 0.000000203138 -639.475352141475 -0.000000349154 -639.475352145368 -0.000000003894 -639.475352147160 -0.000000001792 -639.475352147184 -0.000000000024 -639.475352147195 -0.000000000010 -639.475352147 8 6.360379144340e+02 -3.810454982558e+03 1.373311984584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216280. IVT= 141030 IEndB= 141030 NGot= 939524096 MDV= 737368017 LenX= 737368017 LenY= 737327576 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81439 0.91544 -0.00083 0.00118 0.11809 1.17428 0.81416 0.71928 0.67158 0.90891 0.87158 0.88259 0.18528 0.12165 0.15174 1.17431 0.81422 0.72220 0.63420 0.86461 0.87726 0.90926 0.08632 0.15135 0.17340 1.17429 0.81427 0.72258 0.62605 0.87685 0.90367 0.87645 0.13457 0.14191 0.11080 1.17430 0.81416 0.72261 0.63512 0.86562 0.88975 0.90332 0.11132 0.12266 0.19282 1.17424 0.81427 0.72341 0.71419 0.91366 0.89653 0.90055 0.21627 0.21182 0.21175 1.17427 0.81429 0.73219 0.70881 0.81568 0.94518 0.92200 0.10795 0.22852 0.22708 1.17423 0.81434 0.72227 0.69418 0.89939 0.89020 0.91844 0.20265 0.18396 0.21682 0.51522 0.25187 0.51317 0.24618 0.51124 0.27771 0.51372 0.29545 0.51796 0.28295 0.51292 0.25980 0.51179 0.29650 0.51748 0.27306 0.51310 0.28722 0.51404 0.29633 0.51542 0.29001 0.51269 0.27832 0.51550 0.29512 0.51384 0.30116 0.51407 0.27474 0.51086 0.27752 0.50825 0.26672 0.51343 0.26481 0.51633 0.24777 0.51645 0.24506 0.50896 0.30282 0.49116 0.18745 0.50816 0.25535 0.51271 0.26575 0.51107 0.27987 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.464721 -0.139254 -0.137522 -0.072056 0.275601 -0.529332 -0.477699 0.044444 -0.501043 -0.407109 -0.381431 -0.431687 -0.776681 -0.675946 -0.716476 0.232904 0.240649 0.211058 0.190833 0.199087 0.227280 0.191715 0.209458 0.199680 0.189623 0.194572 0.208993 0.189376 0.184995 0.211196 0.211621 0.225032 0.221767 0.235896 0.238493 0.188220 0.321383 0.236486 0.221531 0.209061 0.00000 -1.93268407e-01 4.34299413e-01 2.48857949e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4912 1.1039 0.6325 1.3638 -91.1794 -90.1760 -98.2382 -2.5466 -2.3762 -0.1516 2.0185 3.0219 -5.0404 -2.5466 -2.3762 -0.1516 -2.1921 11.3828 1.1031 -8.4963 12.2858 -3.9531 1.6526 -0.5370 -7.9833 3.6885 -2133.0371 -1743.0086 -530.3050 -43.6828 8.0526 -49.8141 -19.0760 6.1879 -14.9045 -630.5283 -454.6313 -375.6722 -16.2786 14.8486 -13.1776 0 -639.4753521 5.197E-9 4.56E-5 1.5006714,2.2467085,-3.74738,-1.8933547,-1.7666368,-0.1126955 C01 [X(C13H25N1O1)] -0.1932684 0.4342994 0.2488579 @ 0.000144425 -0.000028298 0.000041568 -0.000015554 -0.000044815 -0.000004538 -0.000000494 0.000055453 0.000040015 0.000033600 -0.000017242 0.000060291 -0.000010601 -0.000050210 -0.000097557 -0.000008536 -0.000024023 0.000052992 0.000062833 -0.000004342 0.000001632 0.000041550 -0.000107229 0.000041696 0.000050374 -0.000011340 0.000112956 -0.000020196 0.000044247 -0.000008499 -0.000031854 0.000025903 0.000048095 -0.000016417 -0.000015423 0.000032653 0.000005219 0.000016275 0.000000667 -0.000028410 -0.000076581 0.000048960 0.000036806 -0.000000203 -0.000045008 -0.000015569 -0.000011527 -0.000008600 -0.000007832 0.000017969 -0.000079105 -0.000034345 0.000005086 -0.000021211 -0.000016296 0.000070430 -0.000032565 -0.000093551 -0.000014079 0.000018404 -0.000005682 0.000031350 0.000005213 -0.000012147 0.000033298 -0.000134664 0.000070241 0.000012308 0.000035900 -0.000039565 -0.000019654 -0.000013152 -0.000049070 -0.000036713 0.000006403 -0.000026815 0.000007560 0.000091540 0.000021898 0.000021682 0.000054701 -0.000006626 -0.000063073 0.000026241 -0.000016265 0.000098779 -0.000054774 0.000038251 0.000016268 -0.000033104 -0.000031490 0.000040232 -0.000036531 0.000030168 -0.000023239 0.000002067 0.000016952 0.000039043 0.000014452 0.000019000 -0.000087737 0.000014628 0.000023092 -0.000019979 0.000027887 0.000014248 -0.000002089 -0.000052690 -0.000089439 0.000043950 -0.000062120 0.000012358 0.000031532 -0.000085390 0.000031817 -0.000009883 -0.000003735 -0.000076077 0.000056311 -0.000005718 186.14519999999993 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000140686 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.14519999999993 0 1 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10734.inp" -scrdir="/scratch/" chk=000140686-Freq.chk nprocshared=4 mem=3GB #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 000140686 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000536 0.000134 0.033426 0.007310 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.378199e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.6297697692 200 460 200 59 59 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 40 40 40 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.554200 0.000000 2.399824 2.513817 0.000000 2.898753 1.506651 1.559138 0.000000 1.496784 2.975304 1.549327 2.550891 0.000000 2.479590 2.492653 2.530546 2.914920 1.544008 0.000000 3.820581 3.074616 1.550610 2.562841 2.591186 3.181691 0.000000 3.032778 1.500914 2.967816 2.467469 2.588691 1.546162 3.744116 0.000000 4.247407 2.553505 2.520238 1.549269 3.900816 4.374409 2.953676 3.869278 0.000000 4.948566 3.697469 2.560878 3.011750 3.957075 4.566486 1.547503 4.781590 2.536629 0.000000 5.206181 3.122030 2.988590 2.573935 4.447442 4.806654 2.552088 4.510137 1.545246 1.546087 0.000000 2.472529 4.404146 2.612066 3.969075 1.552663 2.544323 3.081519 3.947618 5.131728 4.520479 5.417432 0.000000 4.436978 2.528876 4.383545 3.857316 3.920377 2.512489 4.850583 1.543563 5.080474 5.855418 5.503687 5.052849 0.000000 4.712977 1.481138 3.844189 2.480238 4.390491 3.822947 4.355596 2.468014 2.933816 4.611614 3.578836 5.863245 2.926376 0.000000 3.023003 5.409007 3.126401 4.585694 2.605496 3.949987 3.589338 5.191206 5.465564 4.715294 5.773208 1.542588 6.449403 6.822617 0.000000 2.505878 3.442543 1.109595 2.153814 2.150982 3.461635 2.175080 3.915935 2.708247 2.784706 3.317229 2.880351 5.397787 4.624842 2.818072 0.000000 2.484273 2.149948 2.174885 1.117799 2.756256 3.226908 3.508574 2.667970 2.174947 3.987674 3.519324 4.225744 4.116667 2.816006 4.734837 2.424718 0.000000 3.437343 2.780261 2.845696 3.378663 2.177282 1.107483 2.913995 2.168586 4.639909 4.322548 4.710857 2.756455 2.695180 4.111028 4.209375 3.865954 3.971661 0.000000 2.718191 3.446864 3.490836 3.899213 2.178713 1.110241 4.195550 2.174975 5.408077 5.633362 5.912769 2.769729 2.733033 4.632655 4.220788 4.289881 4.002361 1.782478 0.000000 4.103964 4.067378 2.195544 3.526165 2.823812 3.589770 1.106605 4.494001 3.953604 2.180589 3.505758 2.708875 5.561583 5.414175 3.000796 2.529061 4.345959 3.228829 4.441815 0.000000 4.210777 2.745371 2.182170 2.821653 2.848158 2.861045 1.106445 3.338199 3.362645 2.171221 2.822941 3.411205 4.156339 3.997841 4.279291 3.089280 3.845484 2.294331 3.880029 1.786166 0.000000 2.698742 2.151525 3.351384 2.701365 2.852369 2.170021 4.459101 1.122301 4.128128 5.440253 5.082871 4.267425 2.180104 2.779859 5.368460 4.080557 2.413339 3.081202 2.469106 5.185357 4.259158 0.000000 4.910951 2.842662 3.499830 2.204960 4.738021 5.018627 3.989498 4.197246 1.105129 3.507015 2.199841 6.082443 5.250150 2.634323 6.476354 3.707063 2.525890 5.342199 6.004325 5.025536 4.242291 4.330175 0.000000 4.257152 3.472430 2.716801 2.150172 4.123422 4.926926 3.296750 4.613270 1.109495 2.772342 2.175608 5.209556 5.958111 3.929794 5.230078 2.431015 2.425012 5.284265 5.904493 4.107547 3.987441 4.716438 1.766875 0.000000 5.055343 4.446255 2.844275 3.438700 4.266230 5.176741 2.183733 5.476389 2.819253 1.110635 2.178081 4.688701 6.695625 5.352834 4.517595 2.613648 4.215566 5.071755 6.192943 2.491065 3.087748 5.983005 3.807819 2.597206 0.000000 5.904008 4.450646 3.519125 4.009487 4.771366 5.232412 2.188668 5.513624 3.503035 1.107450 2.193049 5.139651 6.405019 5.301434 5.355670 3.804138 5.037507 4.776042 6.278015 2.518614 2.488528 6.293205 4.362062 3.798154 1.781042 0.000000 5.550061 2.808666 3.405989 2.840349 4.664731 4.663131 2.835883 4.215946 2.180669 2.178326 1.107615 5.687463 4.935848 3.100686 6.296145 4.014842 3.862293 4.423632 5.759600 3.840040 2.656688 4.938552 2.551883 3.091618 3.089456 2.498766 0.000000 6.163936 4.121592 3.986328 3.529181 5.491028 5.910348 3.514309 5.556722 2.188446 2.192338 1.107598 6.411186 6.509883 4.329197 6.616005 4.124732 4.345472 5.809738 7.014627 4.347372 3.838148 6.072893 2.513710 2.520418 2.491255 2.547890 1.785551 0.000000 2.688701 4.972110 3.535479 4.713179 2.162485 2.738855 4.112978 4.192941 6.016540 5.590353 6.403330 1.111711 5.123261 6.383532 2.178331 3.830753 4.815848 3.060563 2.496596 3.771420 4.287627 4.385070 6.893262 6.127686 5.791700 6.198123 6.595739 7.427790 0.000000 3.433827 4.556079 2.937704 4.322590 2.187242 2.745491 2.832652 4.200032 5.370920 4.304284 5.348134 1.107551 5.104215 6.034676 2.185996 3.389426 4.817965 2.492563 3.062881 2.260622 2.959680 4.767055 6.356506 5.569810 4.614133 4.704919 5.497459 6.337731 1.768224 0.000000 4.566475 3.466235 4.925565 4.638006 4.125466 2.634743 5.438847 2.179597 5.985489 6.613024 6.432047 5.036484 1.105561 3.990428 6.502843 5.904165 4.791174 2.850769 2.390302 5.990238 4.761614 2.581220 6.229683 6.783082 7.411989 7.150963 5.915710 7.475219 4.869819 5.105204 0.000000 5.080022 2.708956 4.550541 4.130603 4.269316 2.860291 4.653316 2.186285 5.174062 5.582958 5.281024 5.266175 1.106069 3.120272 6.685394 5.636970 4.646424 2.597131 3.245585 5.347875 3.772042 3.098433 5.392860 6.134921 6.534831 5.957181 4.556681 6.261483 5.445941 5.086992 1.790874 0.000000 5.080784 2.931136 5.109005 4.287504 4.779904 3.489154 5.662217 2.221044 5.369239 6.499059 5.907487 6.026862 1.103462 2.764221 7.362793 6.066378 4.407727 3.769295 3.680496 6.470410 5.004405 2.487280 5.310922 6.278820 7.331431 7.078139 5.296058 6.826559 6.095240 6.151559 1.777841 1.794381 0.000000 5.391897 2.129300 4.125836 2.745489 4.989723 4.614083 4.406141 3.423877 2.576380 4.284357 2.998436 6.410284 3.910459 1.101627 7.232953 4.802720 3.239981 4.771632 5.529959 5.508857 4.118932 3.794270 2.066325 3.614348 5.013304 4.895246 2.481886 3.542308 7.064656 6.511168 4.999726 3.897695 3.768378 0.000000 5.405666 2.126545 4.633737 3.434433 4.981048 4.096713 4.982928 2.693349 3.954024 5.330365 4.359571 6.381816 2.516522 1.101246 7.498203 5.524428 3.801347 4.238907 4.781026 5.997774 4.406165 3.133530 3.661157 4.989433 6.183919 5.877415 3.660384 5.098620 6.801594 6.445643 3.593997 2.556900 2.133213 1.769715 0.000000 4.665263 2.181220 4.264576 2.789513 4.701428 4.250281 5.074580 2.811949 3.273964 5.340295 4.273404 6.242409 3.356580 1.120367 7.118878 4.884294 2.669944 4.773924 4.922669 6.109162 4.871115 2.659091 2.777934 4.080003 5.929662 6.145960 3.997874 4.943228 6.679684 6.589630 4.299957 3.843498 2.978069 1.798874 1.799473 0.000000 0.991975 4.170699 3.272772 3.766352 2.032404 2.634786 4.580382 3.314080 5.184463 5.824331 6.116941 2.637019 4.508120 5.293550 3.311944 3.445781 3.322339 3.630271 2.445646 4.759819 4.847254 2.878659 5.799763 5.240145 5.971601 6.727475 6.376599 7.104817 2.422165 3.624168 4.398800 5.238619 5.162214 6.087791 5.854321 5.199315 0.000000 2.640658 5.570662 3.348858 4.604322 2.809579 4.248313 4.188093 5.314797 5.498676 5.205512 6.073215 2.188611 6.668610 6.891330 1.104203 2.824127 4.495201 4.753741 4.447008 3.810399 4.939056 5.262252 6.426555 5.131992 4.902944 5.989661 6.676785 6.881400 2.578703 3.103048 6.719840 7.063504 7.484193 7.337293 7.642925 7.014863 2.905904 0.000000 3.537183 5.363486 2.900369 4.399874 2.951438 4.342130 3.075326 5.449474 4.992054 3.942511 5.126170 2.203649 6.757871 6.740929 1.105033 2.423915 4.700150 4.471458 4.845484 2.403901 3.944661 5.725515 6.056179 4.672771 3.597658 4.536967 5.754254 5.865230 3.106786 2.522606 6.970864 6.882972 7.649417 6.986082 7.481297 7.111412 4.061021 1.784930 0.000000 3.967676 6.407521 4.179154 5.664188 3.552512 4.734785 4.445803 6.093875 6.533575 5.564105 6.738267 2.194285 7.245173 7.846944 1.105253 3.898550 5.827462 4.883231 4.845507 3.675052 5.062165 6.295626 7.560539 6.289520 5.342838 6.070688 7.235937 7.558481 2.473696 2.563645 7.184281 7.440385 8.206974 8.273080 8.467800 8.170488 4.066813 1.792437 1.783101 0.000000 C13H25NO 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 0 186.14519999999993 AuxInfo=1/0/N:15,13,14,12,10,11,7,9,6,8,3,4,5,2,1/rA:40ONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s1s3;s5;s3;s2s6;s4;s7;s9s10;s5;s8;s2;s12;s3;s4;s6;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7040471 0.5792935 0.3891719 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= 9870 NPrTT= 48595 LenC2= 9448 LenP2D= 31463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.28D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -639.090930961916 -639.187752294106 -0.096821332190 -639.463506245538 -0.275753951432 -639.469243974740 -0.005737729202 -639.474773209236 -0.005529234497 -639.474914620988 -0.000141411751 -639.474928556793 -0.000013935806 -639.475704628136 -0.000776071343 -639.475706702017 -0.000002073880 -639.475706557024 0.000000144993 -639.475707094096 -0.000000537072 -639.475707098909 -0.000000004813 -639.475707100114 -0.000000001206 -639.475707100171 -0.000000000057 -639.475707100170 0.000000000001 -639.475707100 15 6.360361332858e+02 -3.810453163362e+03 1.373311553207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216620. IVT= 141370 IEndB= 141370 NGot= 402653184 MDV= 200496765 LenX= 200496765 LenY= 200456324 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= 20100 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206086760. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.32D-15 1.00D-09 XBig12= 1.28D+02 1.87D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.32D-15 1.00D-09 XBig12= 9.86D+00 3.45D-01. 120 vectors produced by pass 2 Test12= 8.32D-15 1.00D-09 XBig12= 1.72D-02 8.46D-03. 120 vectors produced by pass 3 Test12= 8.32D-15 1.00D-09 XBig12= 3.65D-06 1.40D-04. 48 vectors produced by pass 4 Test12= 8.32D-15 1.00D-09 XBig12= 2.08D-10 9.45D-07. 3 vectors produced by pass 5 Test12= 8.32D-15 1.00D-09 XBig12= 1.03D-14 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 531 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.871 0.424 153.552 2.284 1.096 124.422 229.482 3.362 234.288 -0.308 0.316 226.527 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2948.100S 2017-07-13T13:12:22.000+02:00 -18.74745 -13.97555 -9.94600 -9.91722 -9.90676 -9.89714 -9.89046 -9.88649 -9.88633 -9.87958 -9.87901 -9.87810 -9.87676 -9.87674 -9.87590 -0.91494 -0.82600 -0.73813 -0.71811 -0.68410 -0.66372 -0.64975 -0.62300 -0.60066 -0.56208 -0.55066 -0.52747 -0.50438 -0.49238 -0.46091 -0.42779 -0.42288 -0.41808 -0.40594 -0.39729 -0.38649 -0.37797 -0.36618 -0.35884 -0.35097 -0.34912 -0.33475 -0.32923 -0.32732 -0.31776 -0.31505 -0.31090 -0.30849 -0.29317 -0.29132 -0.28717 -0.28127 -0.27038 -0.26817 -0.25716 -0.24708 -0.23739 -0.21071 -0.15084 0.04759 0.08114 0.08756 0.09389 0.09879 0.10055 0.10479 0.11121 0.11705 0.12233 0.13022 0.13628 0.14096 0.15005 0.15112 0.15269 0.15955 0.16619 0.16650 0.17342 0.17804 0.18180 0.18602 0.18935 0.19132 0.19727 0.19986 0.20654 0.20753 0.21486 0.21799 0.22495 0.22712 0.23050 0.24571 0.24855 0.25373 0.26125 0.26386 0.27257 0.27547 0.28812 0.29115 0.30391 0.32054 0.33201 0.33814 0.34145 0.34644 0.35242 0.36256 0.36686 0.37951 0.38717 0.38955 0.40276 0.41597 0.41905 0.43400 0.44190 0.45097 0.46761 0.47285 0.47632 0.48311 0.49962 0.50757 0.52567 0.53518 0.53953 0.56261 0.57983 0.59276 0.59691 0.61091 0.64902 0.67964 0.70067 0.74553 0.75983 0.78752 0.82204 0.83305 0.83747 0.87593 0.89578 0.91458 0.91833 0.93760 0.96051 0.96635 0.99154 1.00718 1.01182 1.02560 1.04479 1.06132 1.07283 1.08569 1.09698 1.09819 1.10520 1.10954 1.12877 1.14113 1.14974 1.15390 1.17058 1.17878 1.19925 1.20422 1.21885 1.23251 1.23584 1.26705 1.28794 1.30424 1.31542 1.33847 1.38318 1.42246 1.45899 1.52318 1.57557 1.63438 1.80261 22.45792 22.55375 22.58789 22.61001 22.62229 22.63647 22.65716 22.66983 22.67984 22.69584 22.70902 22.72153 22.75667 31.58482 41.57439 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 O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.464683 -0.138713 -0.137693 -0.073699 0.275207 -0.529188 -0.477809 0.044491 -0.500585 -0.406848 -0.381691 -0.431391 -0.776624 -0.676018 -0.716533 0.233121 0.240930 0.211019 0.190786 0.199142 0.227412 0.191669 0.209460 0.199804 0.189660 0.194567 0.209110 0.189408 0.184985 0.211179 0.211596 0.225035 0.221765 0.235913 0.238506 0.188225 0.321386 0.236510 0.221534 0.209056 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 O N C C C C C C C C C C C C C -0.143296 -0.138713 0.095428 0.167231 0.275207 -0.127383 -0.051255 0.236160 -0.091321 -0.022622 0.016826 -0.035227 -0.118227 -0.013374 -0.049433 0.00000 -1.55319375e-01 -4.50465422e-01 -2.46091974e-01 1.56870672e+02 4.23943024e-01 1.53551758e+02 2.28432820e+00 1.09614629e+00 1.24421718e+02 -0.0006 -0.0004 0.0004 3.6196 9.6352 37.7952 71.4079 102.0034 117.5451 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.1804 101.9694 117.3579 130.8640 149.9423 198.1460 201.2417 221.8742 225.1694 237.3934 267.9011 279.9448 299.7899 304.7203 326.9854 334.9644 359.3176 386.3544 429.7154 439.0828 458.4685 473.5426 502.3127 507.3926 556.5828 580.2381 649.0752 744.5161 762.9051 773.0847 804.6702 824.7107 861.5374 871.9130 897.9925 909.6480 921.5720 939.5718 956.9100 973.7713 1003.3926 1040.2858 1048.9198 1050.2545 1062.3933 1072.9482 1082.1784 1090.8271 1102.2896 1108.1841 1121.5685 1125.2389 1146.9865 1159.9819 1167.1526 1195.7579 1213.5055 1228.8405 1245.0564 1253.6080 1259.7702 1285.5257 1300.9172 1309.7338 1312.5213 1322.6478 1338.2483 1339.3283 1345.9783 1346.7214 1356.7832 1361.6151 1368.6421 1379.5298 1381.2000 1386.6494 1433.3331 1442.1461 1451.8603 1461.8720 1463.8757 1466.8977 1471.7883 1474.2589 1476.0792 1480.6311 1485.9050 1491.7800 1509.9506 2835.6535 2851.6340 2884.3231 2953.0915 2958.4883 2965.1139 2976.6852 2979.6547 2979.9434 2983.8564 2984.2779 2987.1368 3016.7519 3023.3800 3030.3154 3036.3751 3042.1563 3049.9624 3056.5218 3072.9461 3074.8148 3083.4004 3087.9696 3104.9925 3539.1837 2.9707 2.6888 2.8740 2.7321 2.9242 1.9573 1.2115 1.6386 1.2600 1.8331 2.5437 1.6501 1.3138 3.4631 2.5423 2.5030 2.5898 2.4839 3.3639 1.8610 2.1841 2.5221 2.8166 2.6330 2.2772 3.1075 2.7741 2.6655 2.4856 1.4085 2.1637 2.1148 2.2135 2.0566 1.9497 1.8440 2.1372 1.7956 1.7709 2.0379 2.0792 1.7548 1.6515 1.7554 1.8522 2.1720 2.3353 1.5373 1.3739 1.7302 1.8715 1.6058 2.1066 2.2850 1.8229 2.0721 1.9378 1.5105 1.2843 1.3710 1.3080 1.2863 1.3500 1.5538 1.3182 1.4855 1.3684 1.4989 1.4503 1.5465 1.5659 1.4915 1.5523 1.2625 1.4834 1.2251 1.1730 1.0952 1.0881 1.0815 1.0700 1.0724 1.0748 1.0755 1.0458 1.0526 1.0591 1.0601 1.0550 1.0789 1.0612 1.0805 1.0654 1.0626 1.0618 1.0680 1.0382 1.0623 1.0592 1.0430 1.0724 1.0943 1.0961 1.0969 1.0975 1.0999 1.1021 1.0707 1.0985 1.0994 1.0994 1.0998 1.0988 1.0657 0.0089 0.0165 0.0233 0.0276 0.0387 0.0453 0.0289 0.0475 0.0376 0.0609 0.1076 0.0762 0.0696 0.1895 0.1601 0.1655 0.1970 0.2184 0.3660 0.2114 0.2705 0.3332 0.4187 0.3994 0.4156 0.6164 0.6886 0.8705 0.8524 0.4960 0.8254 0.8475 0.9680 0.9212 0.9263 0.8990 1.0694 0.9339 0.9554 1.1385 1.2334 1.1189 1.0705 1.1408 1.2317 1.4732 1.6114 1.0778 0.9835 1.2519 1.3870 1.1980 1.6329 1.8115 1.4631 1.7456 1.6813 1.3439 1.1730 1.2695 1.2230 1.2525 1.3462 1.5704 1.3379 1.5311 1.4439 1.5841 1.5480 1.6526 1.6984 1.6293 1.7132 1.4156 1.6673 1.3878 1.4198 1.3420 1.3514 1.3617 1.3509 1.3596 1.3717 1.3773 1.3425 1.3596 1.3777 1.3900 1.4173 5.1113 5.0844 5.2961 5.4742 5.4797 5.5004 5.5754 5.4306 5.5580 5.5562 5.4726 5.6382 5.8677 5.9029 5.9345 5.9618 5.9976 6.0404 5.8937 6.1117 6.1242 6.1582 6.1789 6.2417 7.8646 0.7856 0.1263 0.7506 0.1259 0.8423 1.7917 0.2567 1.6921 0.2717 2.1699 6.4517 24.9077 106.1028 4.1336 2.4175 1.3830 2.8737 1.4493 8.5734 2.8003 1.2228 0.9090 3.4654 1.9842 2.3778 3.0091 2.3965 6.9175 2.5534 3.5728 10.5339 2.4698 8.2473 19.2831 5.5971 5.1891 6.8212 19.5221 12.9315 25.1263 4.7244 5.1178 1.8873 24.2213 4.4140 1.9178 13.8872 4.0494 13.0749 6.6741 14.5160 23.7936 4.4715 3.2620 4.5873 18.1085 15.3910 5.3853 1.8806 11.5994 1.7689 2.5495 6.3338 2.5637 12.3992 12.5504 0.3657 13.5009 1.1872 7.8112 10.8026 2.9437 11.7835 27.3188 0.2995 16.8531 3.6804 6.2217 9.8640 1.8288 24.0583 1.1056 11.4167 5.2250 12.8864 4.2948 18.2475 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