Gaussian 09 GINC-KIMIK2062 CBGUSER 000022240 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.15809999999988 0 1 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11831.inp" -scrdir="/scratch/" chk=000022240.chk nprocshared=4 mem=3GB #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 000022240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 19 19 9 18 8 34 13 37 18 6 7 8 15 11 12 20 9 21 22 13 23 10 24 12 16 25 14 26 27 17 14 28 29 30 31 32 33 18 19 35 36 38 39 1.4435 1.3672 1.429 0.9717 1.4283 0.9725 1.2175 1.5632 1.5509 1.5599 1.5509 1.5431 1.5268 1.1012 1.5352 1.0976 1.0991 1.533 1.0985 1.5245 1.0964 1.5128 1.4931 1.0998 1.5239 1.0965 1.0972 1.3447 1.5239 1.0954 1.0982 1.097 1.0937 1.0944 1.0958 1.4802 1.3354 1.0831 1.0856 1.0846 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 13 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 9 9 21 2 2 2 5 5 13 1 1 1 7 7 10 9 9 9 12 12 16 6 6 6 14 14 26 6 6 10 3 3 3 8 8 14 11 11 11 13 13 29 5 5 5 31 31 32 10 10 18 12 12 35 1 1 4 16 16 38 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 34 37 7 8 15 8 15 15 11 12 20 12 20 20 9 21 22 21 22 22 5 13 23 13 23 23 7 10 24 10 24 24 12 16 25 16 25 25 14 26 27 26 27 27 10 17 17 8 14 28 14 28 28 13 29 30 29 30 30 31 32 33 32 33 33 18 19 19 35 36 36 4 16 16 38 39 39 110.3082 107.9053 107.3106 108.1949 109.2203 111.9773 108.4006 108.7134 110.2452 111.4411 111.0119 107.2754 115.4576 105.4025 105.5932 113.9296 111.1454 109.4163 107.8478 109.3798 104.7024 109.6592 109.1401 106.3717 113.1793 110.1399 108.112 108.0902 104.891 107.8335 115.4352 109.9356 110.2685 114.4181 100.1889 107.7839 116.7336 110.2973 106.5763 111.7034 110.9199 109.9534 109.2214 108.0971 106.7832 116.0826 124.5678 119.3229 109.6241 107.3928 106.6429 111.4823 110.9969 110.5158 112.563 109.5509 109.9023 109.6044 109.6193 105.3483 112.1355 112.3431 111.1666 106.8762 107.2638 106.7289 107.8974 130.5166 121.5834 122.7154 121.0788 116.2058 125.8613 106.9587 127.1667 121.1533 121.7205 117.126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 18 9 9 34 34 34 37 37 37 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 20 20 20 5 5 11 11 20 20 5 5 5 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 1 1 1 7 7 7 24 24 24 9 9 16 16 25 25 9 9 12 12 25 25 6 6 6 26 26 26 27 27 27 6 6 10 10 3 3 3 8 8 8 28 28 28 10 10 19 19 10 10 18 18 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 9 9 18 18 8 8 8 13 13 13 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 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 7 10 24 4 16 5 13 23 8 14 28 11 12 20 11 12 20 11 12 20 9 21 22 9 21 22 9 21 22 2 13 23 2 13 23 2 13 23 31 32 33 31 32 33 31 32 33 14 26 27 14 26 27 14 26 27 10 17 10 17 10 17 1 10 24 1 10 24 1 10 24 3 14 28 3 14 28 3 14 28 12 16 25 12 16 25 12 16 25 6 17 6 17 6 17 18 19 18 19 18 19 13 29 30 13 29 30 13 29 30 35 36 35 36 11 29 30 11 29 30 11 29 30 1 4 1 4 38 39 38 39 -96.8113 26.8573 144.3798 170.6712 -10.5783 72.8318 -162.6672 -46.2481 -56.7929 -178.0658 63.4477 -172.269 57.5246 -57.3737 -54.4631 175.3305 60.4322 67.9404 -62.266 -177.1643 -55.2101 -177.2936 67.5646 -173.5397 64.3769 -50.7649 66.6106 -55.4728 -170.6146 176.1523 54.0311 -67.1152 -66.1711 171.7077 50.5614 52.7158 -69.4054 169.4483 -64.1707 56.2292 175.7584 176.3428 -63.2573 56.2719 57.647 178.0469 -62.4239 55.7951 -66.3111 175.8069 -176.3539 61.5399 -56.342 -60.2528 177.641 59.7591 -52.6594 125.4416 179.2759 -2.6232 63.283 -118.6161 163.1715 46.1248 -79.3644 -72.9457 170.0075 44.5184 40.3768 -76.6699 157.8409 65.1026 -176.1223 -52.4486 -172.4866 -53.7116 69.9621 -50.2022 68.5728 -167.7535 -156.3217 -30.6213 80.6052 -37.4888 88.2115 -160.5619 87.8289 -146.4708 -35.2442 41.5995 -136.607 -74.9004 106.8932 163.305 -14.9015 25.0033 -154.4019 149.1153 -30.2899 -87.1617 93.4331 -54.8639 67.3524 -177.3519 68.2131 -169.5706 -54.2749 -175.9601 -53.7438 61.5519 0.8427 -179.2131 178.8864 -1.1694 173.4289 51.2428 -63.9239 53.3301 -68.856 175.9773 -70.6159 167.198 52.0313 -10.321 168.4083 169.1481 -12.1226 -0.6191 179.5489 -179.9546 0.2134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 11057 LenP2D= 36668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 8.88D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00482 0.00521 0.00582 0.00660 0.00788 0.00997 0.01122 0.01250 0.01314 0.01662 0.01794 0.02004 0.02721 0.02818 0.02836 0.02896 0.02947 0.03092 0.03670 0.04006 0.04114 0.04312 0.04460 0.04588 0.04621 0.04680 0.04794 0.04877 0.05133 0.05175 0.05318 0.05484 0.05582 0.05650 0.05825 0.06282 0.06464 0.06740 0.06938 0.07360 0.07747 0.08016 0.08182 0.08243 0.08335 0.08450 0.10055 0.11285 0.11765 0.13315 0.13891 0.15245 0.15695 0.15945 0.16000 0.16000 0.16000 0.16000 0.16015 0.16092 0.16213 0.16657 0.17204 0.18927 0.19791 0.21039 0.22864 0.23994 0.24932 0.25086 0.25964 0.26483 0.27040 0.27532 0.27687 0.28053 0.28641 0.29092 0.29356 0.29719 0.30408 0.30732 0.32337 0.33564 0.33699 0.33788 0.33852 0.33899 0.33961 0.34000 0.34048 0.34071 0.34116 0.34163 0.34289 0.34364 0.34468 0.35319 0.35366 0.35431 0.35601 0.36189 0.40815 0.41615 0.46285 0.52774 0.53011 0.56362 0.58802 0.95595 RFO step: Lambda=-4.37589106D-06. 1 2 3 0.00203017 0.00000328 0.00000000 0.00000383 0.00000268 0.00000268 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.84620 2.69103 2.79928 1.86916 2.77364 1.87875 2.34903 2.99069 2.94272 2.94955 2.92692 2.92347 2.88334 2.10866 2.90867 2.09110 2.09658 2.90660 2.10564 2.95134 2.07864 2.87691 2.88815 2.09573 2.92193 2.09287 2.09083 2.56791 2.89832 2.09965 2.09352 2.08723 2.08501 2.08514 2.08640 2.84011 2.55891 2.06693 2.07263 2.07034 2.07128 1.89929 1.91648 1.85376 1.88370 1.86323 1.96374 1.88365 1.92532 1.94093 1.95827 1.91733 1.83893 2.00553 1.86585 1.86711 1.98575 1.92852 1.89864 1.89001 1.88453 1.87267 1.97232 1.82985 1.90602 1.98185 1.89325 1.87712 1.88982 1.82308 1.84077 1.98230 1.95741 1.95816 1.99675 1.77032 1.88030 2.04052 1.89838 1.86661 1.95034 1.92088 1.90834 1.91817 1.90531 1.85843 2.01675 2.17262 2.09382 1.91464 1.88125 1.91202 1.92899 1.89496 1.93200 1.94583 1.92653 1.93285 1.88438 1.90546 1.86642 1.95896 1.94491 1.91585 1.86745 1.87354 1.90062 1.87996 2.25790 2.14453 2.13723 2.11544 2.03052 2.13125 1.88724 2.26460 2.12168 2.09357 2.06793 -1.66136 0.45647 2.52346 2.97245 -0.18306 1.34767 -2.76838 -0.76120 -0.88590 -2.98718 1.19261 -2.98877 1.04076 -0.96478 -0.96769 3.06184 1.05630 1.16612 -1.08754 -3.09308 -1.00869 -3.13900 1.09269 -3.01636 1.13652 -0.91498 1.14315 -0.98716 -3.03865 3.08029 0.99893 -1.08679 -1.18178 3.02005 0.93433 0.93221 -1.14915 3.04832 -0.96086 1.13334 -3.04288 -3.06539 -0.97119 1.13577 1.12842 -3.06057 -0.95360 0.97441 -1.16187 3.08576 -3.10199 1.04491 -0.99065 -1.03325 3.11365 1.07809 -0.95525 2.18587 3.10029 -0.04177 1.03226 -2.10980 2.85282 0.83645 -1.40649 -1.27891 2.98790 0.74496 0.74351 -1.27285 2.76739 1.03400 3.10604 -1.05497 -3.08813 -1.01610 1.10608 -0.99324 1.07879 -3.08222 -2.74155 -0.52866 1.42861 -0.68611 1.52678 -2.79914 1.55645 -2.51384 -0.55658 0.77015 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2.87689 2.88809 2.09568 2.92184 2.09299 2.09093 2.56783 2.89811 2.09966 2.09368 2.08755 2.08496 2.08558 2.08637 2.84107 2.55897 2.06708 2.07271 2.07060 2.07125 1.89990 1.91648 1.85478 1.88377 1.86506 1.96301 1.88348 1.92464 1.94069 1.95680 1.91812 1.84006 2.00511 1.86622 1.86691 1.98582 1.92824 1.89927 1.88968 1.88570 1.87136 1.97174 1.83166 1.90531 1.98227 1.89376 1.87557 1.88971 1.82344 1.84216 1.98373 1.95514 1.95760 1.99626 1.77023 1.88045 2.04039 1.89845 1.86718 1.94979 1.92165 1.90858 1.91763 1.90533 1.85854 2.01635 2.17225 2.09458 1.91541 1.88140 1.91156 1.92843 1.89639 1.93066 1.94633 1.92661 1.93255 1.88560 1.90502 1.86532 1.95903 1.94518 1.91587 1.86733 1.87420 1.89969 1.87965 2.25827 2.14454 2.13714 2.11564 2.03040 2.13223 1.88697 2.26386 2.12185 2.09439 2.06694 -1.66280 0.45685 2.52400 2.97307 -0.18394 1.35273 -2.76191 -0.75591 -0.88472 -2.98587 1.19571 -2.98935 1.04127 -0.96500 -0.96750 3.06312 1.05685 1.16681 -1.08576 -3.09203 -1.00670 -3.13641 1.09666 -3.01646 1.13702 -0.91309 1.14386 -0.98585 -3.03596 3.08072 0.99712 -1.08727 -1.18042 3.01916 0.93478 0.93248 -1.15113 3.04767 -0.95823 1.13605 -3.04115 -3.06188 -0.96760 1.13838 1.13274 -3.05617 -0.95019 0.97610 -1.15965 3.08727 -3.10085 1.04658 -0.98969 -1.03236 3.11507 1.07880 -0.95628 2.18287 3.10095 -0.04309 1.03285 -2.11119 2.85155 0.83398 -1.40742 -1.28074 2.98487 0.74347 0.74059 -1.27699 2.76480 1.03594 3.10830 -1.05378 -3.08540 -1.01304 1.10806 -0.99067 1.08169 -3.08040 -2.74057 -0.52820 1.42971 -0.68428 1.52808 -2.79720 1.55586 -2.51496 -0.55705 0.76942 -2.36985 -1.29505 1.84887 2.87235 -0.26691 0.43076 -2.75152 2.61388 -0.56839 -1.53718 1.56373 -0.95076 1.14545 -3.07568 1.18729 -2.99968 -0.93762 -3.06382 -0.96760 1.09446 0.01366 -3.12977 -3.13047 0.00927 3.04505 0.92486 -1.09736 0.95211 -1.16808 3.09288 -1.14859 3.01440 0.99218 -0.17072 2.95391 3.00831 -0.15025 0.03693 -3.10131 3.13238 -0.00587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000084 0.009775 0.002030 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.972688e-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 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 15 16 16 17 17 19 19 9 18 8 34 13 37 18 6 7 8 15 11 12 20 9 21 22 13 23 10 24 12 16 25 14 26 27 17 14 28 29 30 31 32 33 18 19 35 36 38 39 1.5061 1.424 1.4813 0.9891 1.4677 0.9942 1.2431 1.5826 1.5572 1.5608 1.5489 1.547 1.5258 1.1159 1.5392 1.1066 1.1095 1.5381 1.1143 1.5618 1.1 1.5224 1.5283 1.109 1.5462 1.1075 1.1064 1.3589 1.5337 1.1111 1.1078 1.1045 1.1033 1.1034 1.1041 1.5029 1.3541 1.0938 1.0968 1.0956 1.0961 -DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 8 13 6 6 6 7 7 8 5 5 5 11 11 12 5 5 5 9 9 21 2 2 2 5 5 13 1 1 1 7 7 10 9 9 9 12 12 16 6 6 6 14 14 26 6 6 10 3 3 3 8 8 14 11 11 11 13 13 29 5 5 5 31 31 32 10 10 18 12 12 35 1 1 4 16 16 38 1 2 3 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 34 37 7 8 15 8 15 15 11 12 20 12 20 20 9 21 22 21 22 22 5 13 23 13 23 23 7 10 24 10 24 24 12 16 25 16 25 25 14 26 27 26 27 27 10 17 17 8 14 28 14 28 28 13 29 30 29 30 30 31 32 33 32 33 33 18 19 19 35 36 36 4 16 16 38 39 39 108.8214 109.806 106.2129 107.9281 106.7552 112.5141 107.925 110.3127 111.2068 112.2008 109.855 105.363 114.9086 106.9052 106.9778 113.7749 110.4963 108.7843 108.2896 107.9757 107.2961 113.0058 104.8427 109.2067 113.5518 108.4752 107.5509 108.2789 104.4546 105.4684 113.5773 112.1516 112.1942 114.4056 101.4321 107.733 116.9134 108.7692 106.9489 111.7463 110.0581 109.34 109.9033 109.1664 106.4802 115.5512 124.4817 119.9671 109.7008 107.7877 109.5509 110.5229 108.5732 110.6952 111.4876 110.3821 110.7439 107.967 109.1749 106.938 112.2399 111.435 109.7703 106.9973 107.3457 108.8972 107.714 129.3679 122.8724 122.454 121.2057 116.3402 122.1115 108.1309 129.7518 121.5633 119.9526 118.4838 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 18 18 18 9 9 34 34 34 37 37 37 7 7 7 8 8 8 15 15 15 6 6 6 8 8 8 15 15 15 6 6 6 7 7 7 15 15 15 6 6 6 7 7 7 8 8 8 5 5 5 12 12 12 20 20 20 5 5 11 11 20 20 5 5 5 21 21 21 22 22 22 2 2 2 5 5 5 23 23 23 1 1 1 7 7 7 24 24 24 9 9 16 16 25 25 9 9 12 12 25 25 6 6 6 26 26 26 27 27 27 6 6 10 10 3 3 3 8 8 8 28 28 28 10 10 19 19 10 10 18 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 9 9 9 18 18 8 8 8 13 13 13 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 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 14 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 7 10 24 4 16 5 13 23 8 14 28 11 12 20 11 12 20 11 12 20 9 21 22 9 21 22 9 21 22 2 13 23 2 13 23 2 13 23 31 32 33 31 32 33 31 32 33 14 26 27 14 26 27 14 26 27 10 17 10 17 10 17 1 10 24 1 10 24 1 10 24 3 14 28 3 14 28 3 14 28 12 16 25 12 16 25 12 16 25 6 17 6 17 6 17 18 19 18 19 18 19 13 29 30 13 29 30 13 29 30 35 36 35 36 11 29 30 11 29 30 11 29 30 1 4 1 4 38 39 38 -95.1892 26.1535 144.5839 170.3089 -10.4888 77.216 -158.6167 -43.6134 -50.7582 -171.1528 68.3312 -171.244 59.6309 -55.2779 -55.4444 175.4306 60.5218 66.8136 -62.3115 -177.2203 -57.7939 -179.8515 62.6064 -172.8247 65.1177 -52.4244 65.4976 -56.56 -174.1021 176.4874 57.2345 -62.2683 -67.7109 173.0361 53.5333 53.4115 -65.8415 174.6557 -55.0532 64.9353 -174.3445 -175.6337 -55.6452 65.075 64.6539 -175.3576 -54.6374 55.8297 -66.5701 176.8009 -177.7312 59.8691 -56.76 -59.2011 178.3992 61.7701 -54.732 125.2409 177.6336 -2.3935 59.1442 -120.8829 163.4544 47.925 -80.5861 -73.2763 171.1943 42.6833 42.6002 -72.9292 158.5598 59.244 177.963 -60.4453 -176.9371 -58.2181 63.3736 -56.9087 61.8103 -176.598 -157.0793 -30.29 81.8531 -39.3113 87.4781 -160.3788 89.178 -144.0327 -31.8896 44.1266 -135.8477 -74.1951 105.8307 164.6205 -15.3537 24.7472 -157.696 149.8757 -32.5675 -87.9888 89.568 -54.3078 65.6864 -176.0806 68.1805 -171.8253 -53.5923 -175.3799 -55.3857 62.8473 0.7508 -179.3733 -179.2774 0.5985 174.4113 53.0026 -62.9119 54.5353 -66.8734 177.2121 -65.7945 172.7969 56.8823 -9.8495 169.2716 172.3993 -8.4796 2.2138 -177.6077 179.4425 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.275309 0.000000 7.258535 2.873958 0.000000 2.302613 6.902804 8.423424 0.000000 3.800103 2.444415 3.819756 5.445700 0.000000 4.149355 3.805588 4.242471 5.341364 1.563156 0.000000 2.411739 2.962823 4.927909 4.182480 1.550909 2.522452 0.000000 4.899901 1.429020 2.420889 6.318711 1.559878 2.545993 2.523061 0.000000 1.443460 4.415100 6.302335 3.479419 2.587182 2.980093 1.535167 3.923610 0.000000 2.353435 5.305544 6.611151 3.579780 3.024294 2.578952 2.586725 4.451795 1.524494 0.000000 5.688179 4.257343 3.752102 6.814081 2.566720 1.543093 3.904818 2.957488 4.468541 3.965588 0.000000 3.703746 4.988864 5.750200 4.876113 2.546809 1.526838 2.946295 3.907935 2.553339 1.512827 2.595734 0.000000 6.253980 2.414268 1.428273 7.591703 2.581805 2.981970 3.910689 1.532986 5.149017 5.374337 2.535118 4.438625 0.000000 6.445951 3.768969 2.379824 7.505650 2.996239 2.538243 4.363026 2.526550 5.327666 5.115824 1.523918 3.928745 1.523924 0.000000 4.467971 2.863276 4.467551 6.450160 1.550887 2.581322 2.520709 2.552007 3.102475 3.605707 3.148171 3.071421 3.154411 3.730973 0.000000 2.289328 5.939573 7.076441 2.418888 3.871361 3.295714 3.153892 5.022262 2.314919 1.493133 4.687814 2.559365 6.018785 5.656089 4.822661 0.000000 4.798536 6.052429 6.548442 5.868065 3.654238 2.543478 4.227692 4.966614 3.676350 2.467669 2.967442 1.344702 5.200996 4.477331 3.791075 3.484879 0.000000 1.367227 6.017472 7.584602 1.217521 4.358255 4.266724 3.154670 5.386460 2.307118 2.403951 5.771947 3.739742 6.633435 6.558091 5.286692 1.480234 4.774910 0.000000 3.546133 6.735049 7.403927 2.928413 4.676026 3.747172 4.201407 5.645750 3.598395 2.569747 4.888020 3.120339 6.445257 5.810742 5.760791 1.335417 3.802791 2.458661 0.000000 4.096111 4.075587 4.288056 4.852773 2.162994 1.101228 2.691457 2.743073 3.237091 2.804551 2.120496 2.108998 3.281080 2.719557 3.506975 2.984233 3.187892 3.932133 3.179325 0.000000 2.741328 2.678415 5.158047 4.673916 2.199615 3.495620 1.097634 2.806816 2.143465 3.493219 4.745538 3.941196 4.273474 5.033274 2.734292 4.070740 5.158361 3.760683 5.187798 3.719937 0.000000 2.510729 3.228948 4.882253 3.708960 2.178707 2.808186 1.099132 2.669487 2.164406 2.972951 4.176708 3.391322 4.081667 4.437549 3.473277 3.009893 4.734662 2.881632 3.856668 2.522913 1.739333 0.000000 4.832610 2.033146 2.577576 5.897980 2.195413 2.841482 2.682264 1.098481 4.113866 4.603376 3.384698 4.213655 2.145625 2.817188 3.500835 4.839844 5.374222 5.117109 5.317211 2.589300 3.046098 2.359446 0.000000 2.062783 4.652024 6.765083 4.278777 2.995738 3.591825 2.169487 4.384429 1.096417 2.164320 4.938102 3.040964 5.550125 5.854861 2.943497 3.231050 3.919773 3.160504 4.529382 4.090214 2.379115 3.047429 4.785704 0.000000 2.746772 6.192430 7.590299 3.918702 3.923029 3.498164 3.479406 5.424063 2.134930 1.099833 4.739896 2.156996 6.297409 6.015558 4.176231 2.091909 2.572634 2.839725 3.069667 3.837368 4.235548 3.971193 5.660905 2.326776 0.000000 6.104545 4.478708 4.139897 7.472293 2.872064 2.189037 4.307101 3.395278 4.757268 4.301632 1.096541 2.883872 2.840782 2.150581 2.869946 5.285066 2.937925 6.354116 5.621745 3.051115 5.028658 4.808468 4.079876 4.993294 4.902550 0.000000 6.181348 5.294130 4.508680 7.020055 3.516913 2.177304 4.688068 3.939227 5.055684 4.252670 1.097237 2.830685 3.463571 2.136600 4.146395 4.794124 2.886901 6.046170 4.713496 2.443789 5.625820 4.840570 4.183353 5.598299 4.948172 1.761012 0.000000 6.704359 2.630002 2.033733 8.265977 2.923367 3.468527 4.343974 2.180221 5.481568 5.749879 2.878784 4.754177 1.095407 2.166180 2.919402 6.607950 5.351363 7.231370 7.140025 4.033322 4.579021 4.745281 3.059730 5.678752 6.557753 2.752471 3.859364 0.000000 6.480032 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1.095576 3.159407 5.824619 4.447753 5.469112 5.103622 3.322869 5.152305 4.029298 6.972507 5.248182 6.296591 6.264060 5.673205 6.814298 7.167009 3.943227 3.496341 7.993275 0.000000 4.088159 7.521039 8.152760 2.792127 5.594818 4.720318 4.977108 6.385418 4.457881 3.575140 5.820969 4.236806 7.258196 6.632909 6.776296 2.125347 4.918688 2.735042 1.096074 4.004985 5.902544 4.390931 5.834837 5.413397 4.019438 6.618724 5.577432 7.976840 6.188702 7.540899 7.377670 6.599232 7.528037 7.328476 5.685198 5.027066 8.577598 1.883359 0.000000 0.6494530 0.2601797 0.2294497 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11935 NPrTT= 60490 LenC2= 11027 LenP2D= 36480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.903895416566 -883.041575712043 -0.137680295478 -883.137754331297 -0.096178619254 -882.386702700854 0.751051630443 -883.242208657032 -0.855505956178 -883.299416329372 -0.057207672341 -883.312944587632 -0.013528258260 -883.313467135886 -0.000522548254 -883.313515667647 -0.000048531761 -883.313530805013 -0.000015137367 -883.313379802442 0.000151002571 -883.313380392422 -0.000000589980 -883.313380283594 0.000000108828 -883.313380687463 -0.000000403869 -883.313380734726 -0.000000047263 -883.313380737013 -0.000000002287 -883.313380737390 -0.000000000377 -883.313380737369 0.000000000020 -883.313380737390 -0.000000000021 -883.313380737 19 8.801729571993e+02 -5.204222468386e+03 1.869426793471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.21237128e-01 -9.81573589e-01 -7.91596458e-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 8 8 8 8 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 -0.012706365 0.038909173 -0.018405785 0.026107547 0.013306012 -0.012904623 0.013371069 -0.002072612 0.024046569 -0.029601065 0.023593845 0.021059902 -0.004434232 0.000329711 -0.005362877 0.000023407 -0.006530200 -0.001653572 0.003309249 -0.001907406 0.002419865 -0.013466805 -0.020120394 -0.002839331 0.023451487 0.003860266 -0.018978505 0.006933212 -0.012041190 0.001738032 -0.005321165 -0.001285878 -0.003529190 0.004315049 0.008621558 -0.001640960 -0.007180543 -0.002371782 -0.003005728 0.001140825 -0.000798261 0.002777094 0.000129294 -0.000320572 0.001233228 -0.001611123 -0.002356622 0.008859345 0.001213244 -0.008016618 -0.002295547 0.008971022 -0.025995328 0.002548706 0.000470222 -0.013883529 0.009307964 -0.002191062 0.005344521 0.008423384 0.001289481 0.004222418 -0.005721398 -0.003065720 -0.002570193 0.007982597 -0.004939703 -0.007231412 0.011790317 -0.001383443 0.003280728 -0.003007215 -0.001147766 -0.004007703 -0.005376374 0.000174885 -0.002251348 -0.007191566 -0.003182583 -0.005421584 0.001257895 -0.003462912 -0.002721742 -0.013806183 -0.001670179 0.004665470 0.005888295 0.005735690 -0.001515880 -0.001020901 0.005251112 -0.003318179 -0.000726915 -0.005756832 -0.004608417 -0.001092654 0.002658863 0.005518397 0.000703481 -0.007298841 0.014139123 0.000480963 0.005943595 -0.004839364 0.000875449 -0.006076539 -0.002907257 -0.003728659 0.005473682 0.016754677 -0.003880318 0.003752200 -0.007572614 0.000627555 -0.005218256 0.004120184 0.004147661 0.038909173 0.009611970 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -883.330796409693 -883.331236590069 -0.000440180376 -883.331224163438 0.000012426630 -883.331242116603 -0.000017953164 -883.330915172986 0.000326943617 -883.330908020919 0.000007152067 -883.330916425218 -0.000008404299 -883.330916432012 -0.000000006793 -883.330916572029 -0.000000140018 -883.330916576530 -0.000000004501 -883.330916576634 -0.000000000104 -883.330916576727 -0.000000000093 -883.330916576759 -0.000000000032 -883.330916577 13 8.790224335434e+02 -5.167064885484e+03 1.851636092504e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808650 -18.781615 -18.765712 -18.752026 -10.032076 -9.980469 -9.962569 -9.951489 -9.945693 -9.941259 -9.936929 -9.934469 -9.926804 -9.926055 -9.919004 -9.908184 -9.906449 -9.901267 -9.893436 -1.007510 -0.951397 -0.944244 -0.917775 -0.803374 -0.765414 -0.731403 -0.722370 -0.688347 -0.667631 -0.641399 -0.633270 -0.605237 -0.581191 -0.559845 -0.534777 -0.508243 -0.497978 -0.483662 -0.472896 -0.460624 -0.456884 -0.446770 -0.433502 -0.423535 -0.420326 -0.407612 -0.397763 -0.391265 -0.385288 -0.380381 -0.371133 -0.361464 -0.356021 -0.350939 -0.341006 -0.334765 -0.332270 -0.327421 -0.318616 -0.312435 -0.308910 -0.304746 -0.288192 -0.285850 -0.272525 -0.257637 -0.255549 -0.245847 -0.238460 -0.227653 -0.214705 -0.099095 -0.045050 0.007239 0.013038 0.031412 0.063068 0.069730 0.076220 0.083224 0.088844 0.092605 0.095041 0.099699 0.108095 0.111229 0.115480 0.127083 0.132310 0.133135 0.140806 0.143476 0.148141 0.150908 0.158300 0.160742 0.164376 0.170420 0.174166 0.183565 0.188077 0.191740 0.194064 0.203823 0.207397 0.209106 0.220131 0.222316 0.229044 0.237061 0.249783 0.252326 0.262027 0.276697 0.285740 0.293923 0.296194 0.299311 0.306427 0.310672 0.326356 0.327629 0.338854 0.344116 0.356079 0.364487 0.372882 0.375177 0.381139 0.391517 0.396803 0.407085 0.417984 0.421812 0.428604 0.436777 0.441233 0.460146 0.475688 0.480665 0.484767 0.490303 0.506714 0.516899 0.525975 0.532562 0.543808 0.551604 0.564665 0.569446 0.586920 0.589590 0.606925 0.613725 0.628133 0.638268 0.654393 0.681351 0.721024 0.725123 0.765997 0.782525 0.787696 0.797367 0.818552 0.829967 0.841764 0.850661 0.861609 0.872374 0.889984 0.903162 0.908629 0.915581 0.923092 0.942149 0.955429 0.970255 0.978387 0.984190 1.003826 1.015486 1.042227 1.050029 1.061678 1.087919 1.095432 1.113648 1.121854 1.136732 1.151549 1.167038 1.185792 1.195202 1.199618 1.207119 1.216582 1.228745 1.248029 1.258174 1.288977 1.360012 1.369347 1.433637 1.450131 1.494801 1.547733 1.659401 1.719643 1.768723 1.808971 22.335460 22.435349 22.515898 22.529099 22.548123 22.584259 22.607984 22.646497 22.657794 22.662908 22.675106 22.676786 22.696766 22.723543 22.733435 41.508024 41.512836 41.547647 41.566595 29.115708 29.118111 29.116954 29.118055 15.955963 15.958540 15.958127 15.958668 15.954271 15.955180 15.958663 15.955351 15.954851 15.956633 15.955407 15.957142 15.954722 15.956546 15.955439 2.450055 2.449127 2.713171 2.597871 1.428141 1.542559 1.468396 1.618962 1.626337 1.626234 1.494511 1.382135 1.649829 1.495112 1.536701 1.481895 1.405312 1.573118 1.354405 1.371091 1.342840 1.287294 1.254722 1.332723 1.157484 1.229836 1.458331 1.247617 1.336795 1.898188 1.492798 1.392081 1.399668 1.425968 1.274039 1.531447 1.333145 1.417408 1.358299 1.398410 1.663779 1.786732 1.542001 1.668180 1.535811 1.990365 2.031712 1.649441 1.721904 2.023423 2.038704 2.210781 1.742218 1.445474 1.939884 1.507291 2.080915 1.695037 1.186562 1.210295 1.486663 1.242763 1.372220 1.272726 1.234764 1.594013 1.321449 1.370837 1.312871 1.715862 1.461056 1.583672 1.501405 1.487460 1.272253 1.213854 1.165676 1.541509 1.596803 1.472052 1.309683 1.573379 1.354949 1.467541 1.346357 1.436544 1.921118 1.626093 1.766201 1.512187 1.527967 1.584796 1.697168 1.660977 1.563442 1.384577 1.948665 1.582221 1.826793 1.542541 2.007898 1.866199 1.554671 2.001863 1.916322 2.098744 2.114471 1.899971 1.775835 1.807093 1.932794 2.065668 2.020253 2.087509 2.139100 1.983133 2.149627 2.284470 1.998194 2.438280 2.313282 1.973100 1.963089 2.116218 2.214201 2.230131 2.145099 2.419452 2.213428 2.545715 2.283536 1.829649 2.098552 1.931631 2.177753 2.298733 2.340690 2.341585 2.261019 2.269768 2.423225 2.623268 2.448227 2.685133 2.594298 2.586959 2.618720 2.415769 2.700163 2.736670 2.533535 2.972881 2.896388 2.934509 2.891659 2.855610 2.915484 2.941242 2.900699 2.968641 2.865124 2.984156 2.896458 2.975793 2.917770 3.032756 2.791432 2.818077 2.847642 2.722711 3.019521 2.733821 2.831021 2.809996 2.808967 2.650132 2.747285 2.663737 2.782525 2.819652 2.809280 2.788932 2.859296 3.176296 3.125408 3.129554 3.208475 3.517811 5.014145 4.792758 5.099418 5.094658 57.410400 57.412896 57.399728 57.395394 57.418038 57.405134 57.405851 57.391014 57.397732 57.395629 57.392141 57.387429 57.387191 57.398627 57.402666 105.848211 105.847811 105.840261 105.843528 8.790224335433D+02 PT2587.300S 2017-04-25T18:31:38.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.192809 -0.444080 -0.432437 -0.189030 0.422409 -0.231982 -0.600173 -0.272704 -0.142295 -0.478273 -0.501448 0.608664 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H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13248 0.85917 0.95740 0.91281 1.08325 1.19552 1.10945 0.29038 0.38874 0.29156 1.13234 0.85946 0.94066 0.93113 1.17185 0.97630 1.29038 0.43428 0.23708 0.49607 1.13235 0.85944 0.94431 0.92863 1.19376 1.05239 1.19066 0.43588 0.27270 0.44133 1.13255 0.85912 0.98096 0.84732 1.03551 1.23372 1.10164 0.28232 0.38752 0.33722 1.17439 0.81387 0.71717 0.54625 0.85420 0.84592 0.86445 -0.05163 -0.04626 -0.14525 1.17430 0.81391 0.71497 0.66220 0.86912 0.86423 0.89490 0.03210 0.05953 0.15101 1.17427 0.81407 0.72107 0.66325 0.86057 0.89825 0.91238 0.09720 0.18698 0.23339 1.17447 0.81389 0.73631 0.61036 0.89533 0.74650 0.89377 0.13298 0.05930 0.18344 1.17449 0.81391 0.74062 0.62108 0.76770 0.82406 0.93655 0.03376 0.03573 0.20515 1.17425 0.81393 0.71760 0.71242 0.89082 0.87908 0.88703 0.11554 0.13759 0.12931 1.17426 0.81418 0.71772 0.65824 0.86174 0.89366 0.91233 0.10473 0.16815 0.18287 1.17445 0.81389 0.75496 0.38252 0.86031 0.90504 0.79086 -0.21064 -0.12785 0.05164 1.17442 0.81401 0.73976 0.54695 0.80881 0.86835 0.87462 0.07934 0.05012 0.14262 1.17426 0.81417 0.72221 0.63597 0.89833 0.87366 0.89905 0.15466 0.12787 0.15776 1.17420 0.81424 0.71836 0.74304 0.92279 0.93442 0.86544 0.22506 0.24575 0.16433 1.17443 0.81397 0.75689 0.38835 0.81493 0.87650 0.88650 0.10992 -0.05059 -0.07751 1.17438 0.81414 0.74382 0.70252 0.92022 0.91096 0.79950 0.29856 0.16800 0.28038 1.17462 0.81388 0.79991 0.26924 0.80610 0.87033 0.77147 0.10380 0.17362 0.13562 1.17442 0.81410 0.75122 0.68628 0.80085 0.91240 0.89629 0.23766 0.22895 0.18881 0.51057 0.26627 0.51364 0.25121 0.51144 0.25273 0.51370 0.25489 0.51955 0.21082 0.51050 0.21963 0.51391 0.27427 0.51364 0.27257 0.51681 0.25676 0.51085 0.27620 0.51286 0.25474 0.51288 0.26756 0.51376 0.25757 0.50779 0.24721 0.48673 0.16286 0.51492 0.24451 0.51294 0.25827 0.47979 0.16728 0.50981 0.24958 0.50723 0.23136 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.220771 -0.469533 -0.451439 -0.197876 0.426910 -0.236247 -0.561423 -0.246360 -0.153038 -0.457579 -0.487877 0.604822 -0.099000 -0.457945 -0.807608 0.306601 -0.812474 0.081419 -0.690979 0.223152 0.235151 0.235830 0.231413 0.269629 0.269873 0.211824 0.213785 0.226431 0.212954 0.232400 0.219558 0.228677 0.244998 0.350410 0.240570 0.228789 0.352936 0.240613 0.261406 0.00000 6.02783892e-01 -1.07747364e+00 -7.44319422e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5321 -2.7387 -1.8919 3.6643 -146.1513 -108.7699 -114.1548 12.5900 0.0797 -1.5456 -23.1260 14.2555 8.8705 12.5900 0.0797 -1.5456 -2.6519 15.2514 1.5761 27.6036 -56.9637 -50.1214 -25.8703 -4.6140 5.3179 14.1380 -4949.6580 -1372.6571 -833.5087 188.6989 -23.9146 67.7490 20.1886 -8.8250 -20.8453 -984.4421 -918.0121 -379.6169 -27.9662 38.9877 18.1125 0 -883.3309166 5.986E-9 1.921E-4 -17.1935783,10.5985887,6.5949896,9.3603361,0.0592549,-1.1491136 C01 [X(C15H20O4)] 0.6027839 -1.0774736 -0.7443194 @ 0.000199386 -0.000611234 0.000254817 -0.000398124 -0.000036166 0.000002345 -0.000202146 -0.000007082 -0.000428090 0.000108269 -0.000272351 -0.000182674 -0.000136496 -0.000339140 0.000360374 -0.000161289 0.000382700 -0.000251895 0.000173805 -0.000182925 -0.000164104 0.000402211 0.000174169 -0.000119555 -0.000598167 -0.000022261 0.000350463 -0.000050767 0.000216448 -0.000146288 -0.000064773 0.000013073 -0.000106140 -0.000038965 -0.000116714 0.000098413 0.000101609 0.000372175 0.000408537 -0.000224116 0.000263735 -0.000214159 0.000191505 -0.000005646 -0.000002815 -0.000034397 -0.000376374 -0.000090909 0.000063389 0.000083561 0.000012824 0.000092237 0.000936894 -0.000106501 -0.000022790 0.000187324 -0.000024071 -0.000051545 -0.000044395 0.000027848 0.000007519 0.000071655 0.000017560 0.000028114 0.000162361 0.000094476 0.000088148 0.000026928 0.000024008 0.000186781 0.000003222 -0.000111147 0.000032542 -0.000008445 -0.000023437 0.000089371 -0.000002922 -0.000030708 0.000001198 -0.000048704 0.000005893 0.000109310 -0.000130074 0.000045107 0.000032158 -0.000100223 0.000084485 0.000081267 -0.000057458 0.000056593 -0.000036400 -0.000034196 0.000009251 -0.000090122 0.000002223 -0.000122686 -0.000075202 0.000026954 -0.000015351 0.000153937 -0.000098383 0.000075910 0.000056264 -0.000029001 -0.000015551 -0.000019755 -0.000029582 -0.000029520 -0.000020434 -0.000170806 0.000152124 0.000008345 -0.000101988 0.000053526 0.000018123 -0.000097351 0.000051048 244.15809999999988 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000022240 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.15809999999988 0 1 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18368.inp" -scrdir="/scratch/" chk=000022240-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 000022240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000934 0.000201 0.023620 0.007083 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.167346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1553.0754089298 230 536 230 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.422861 0.000000 7.362016 2.784884 0.000000 2.335582 7.031973 8.536306 0.000000 3.866499 2.537269 3.868169 5.522977 0.000000 4.228332 3.875519 4.294934 5.416623 1.582607 0.000000 2.468166 3.062887 4.970719 4.248192 1.557220 2.539058 0.000000 4.950933 1.481316 2.458077 6.364534 1.560834 2.522909 2.521360 0.000000 1.506146 4.524271 6.356680 3.564918 2.593581 3.015344 1.539204 3.925058 0.000000 2.425272 5.406204 6.659170 3.660635 3.023142 2.578672 2.594484 4.432544 1.561779 0.000000 5.772138 4.314980 3.810576 6.886820 2.597727 1.547034 3.930095 2.950623 4.508326 3.967115 0.000000 3.789739 5.073137 5.795029 4.973157 2.544208 1.525799 2.960076 3.882763 2.592625 1.522398 2.590308 0.000000 6.324550 2.393195 1.467749 7.664889 2.592400 2.982855 3.921483 1.538107 5.165710 5.373332 2.545675 4.429308 0.000000 6.541020 3.775278 2.425284 7.590756 3.038541 2.560589 4.396786 2.524314 5.378443 5.137739 1.546221 3.947295 1.533727 0.000000 4.557315 2.981159 4.481293 6.549459 1.548863 2.604002 2.549211 2.565966 3.125763 3.628218 3.178666 3.074997 3.144949 3.760858 0.000000 2.370369 6.049454 7.149778 2.488626 3.907712 3.313667 3.193810 5.022925 2.391903 1.528343 4.697683 2.599981 6.042267 5.686614 4.882111 0.000000 4.898746 6.146585 6.593638 5.980223 3.663117 2.553874 4.257296 4.952100 3.730084 2.496186 2.960708 1.358880 5.192981 4.495141 3.800476 3.533777 0.000000 1.424029 6.150403 7.677287 1.243054 4.414251 4.308839 3.209912 5.415695 2.383325 2.447936 5.811135 3.795880 6.683432 6.614869 5.369462 1.502921 4.842083 0.000000 3.655697 6.870090 7.521566 3.042124 4.746435 3.784602 4.281876 5.681792 3.698279 2.606702 4.901588 3.163451 6.500825 5.859592 5.833717 1.354118 3.829738 2.510304 0.000000 4.131444 4.091203 4.344845 4.888163 2.164600 1.115853 2.663645 2.688729 3.245344 2.795226 2.154623 2.137170 3.286235 2.758127 3.519626 2.976427 3.238864 3.931599 3.222709 0.000000 2.801545 2.766639 5.169693 4.744080 2.203663 3.518095 1.106562 2.804528 2.159314 3.525775 4.775957 3.969806 4.272213 5.059066 2.772543 4.129776 5.204976 3.834264 5.283622 3.690901 0.000000 2.545266 3.336517 4.941643 3.736494 2.183686 2.771833 1.109462 2.672378 2.157333 2.925269 4.153286 3.352020 4.094763 4.439517 3.501637 2.976576 4.710267 2.886510 3.875270 2.424026 1.784767 0.000000 4.863279 2.126469 2.654584 5.903397 2.186331 2.746018 2.679223 1.114259 4.098850 4.530429 3.298094 4.126490 2.154293 2.750810 3.516035 4.772540 5.293100 5.101062 5.279851 2.434331 3.073128 2.349496 0.000000 2.088571 4.809165 6.850639 4.338467 3.042891 3.671945 2.203601 4.431938 1.099970 2.224176 5.030574 3.116367 5.609130 5.953145 3.020539 3.309137 4.012208 3.220637 4.624238 4.135238 2.421504 3.070222 4.819175 0.000000 2.825647 6.309790 7.637294 4.016199 3.921809 3.496138 3.498504 5.412334 2.173511 1.109011 4.734219 2.152690 6.294647 6.034427 4.195587 2.134001 2.578319 2.898205 3.090573 3.836424 4.285885 3.943706 5.600357 2.384483 0.000000 6.185378 4.564312 4.203126 7.545467 2.896899 2.189775 4.333382 3.409270 4.786154 4.292084 1.107497 2.855577 2.862139 2.187073 2.894899 5.292872 2.894857 6.394332 5.624627 3.084023 5.066796 4.795623 4.030480 5.079292 4.878686 0.000000 6.251176 5.353889 4.592803 7.072831 3.549505 2.179724 4.708312 3.936906 5.089880 4.240121 1.106419 2.820400 3.494190 2.176762 4.180724 4.777798 2.871925 6.060407 4.689130 2.486693 5.653861 4.800719 4.085773 5.682986 4.924514 1.773679 0.000000 6.700477 2.613694 2.116664 8.278951 2.852088 3.406397 4.284854 2.165399 5.411780 5.667967 2.852704 4.662743 1.111085 2.188899 2.809070 6.566154 5.259952 7.217172 7.132559 3.995237 4.515795 4.707658 3.071789 5.648358 6.466110 2.724356 3.863839 0.000000 6.554593 4.090690 2.586781 7.291096 3.465073 2.861926 4.558930 2.797113 5.584363 5.306889 2.193467 4.267784 2.151254 1.107844 4.510339 5.554794 4.939704 6.444363 5.557733 2.602982 5.271765 4.325639 2.560628 6.319145 6.286150 3.104125 2.491202 3.083601 0.000000 7.607470 4.554988 2.685567 8.654811 4.031093 3.520845 5.456341 3.478242 6.397344 6.080297 2.195575 4.774319 2.164507 1.104516 4.504180 6.673649 5.084574 7.672554 6.761591 3.783102 6.079438 5.541362 3.762300 6.906783 6.906566 2.496240 2.543026 2.494810 1.777710 0.000000 5.570342 3.381050 4.236321 7.463346 2.215840 2.843838 3.526349 2.879995 4.102226 4.322513 2.841395 3.417911 2.877327 3.373381 1.103341 5.594193 3.843259 6.267798 6.391230 3.855827 3.816667 4.368124 3.901969 4.016417 4.843475 2.250715 3.839977 2.259502 4.312638 3.888171 0.000000 4.224651 3.983892 5.545542 6.300440 2.205812 2.909278 2.776363 3.533476 2.762013 3.156120 3.652323 2.792588 4.165551 4.556801 1.103410 4.582700 3.345246 5.082849 5.613127 3.871198 3.064132 3.817919 4.363053 2.390234 3.463827 3.277554 4.494201 3.835721 5.281710 5.288171 1.773882 0.000000 4.844778 2.582133 4.572807 6.959000 2.185137 3.554226 2.828284 2.762560 3.570847 4.420624 4.126409 4.095559 3.455790 4.423998 1.104078 5.604737 4.876610 5.844524 6.650906 4.334743 2.601211 3.795719 3.759418 3.312363 4.968403 3.856019 5.179131 3.020157 5.143660 5.136917 1.778402 1.796000 0.000000 4.988596 0.989116 3.539997 6.531994 2.868137 4.254398 2.861488 2.040973 4.334377 5.402429 4.955436 5.339642 3.246458 4.507338 3.470594 5.892952 6.526187 5.760371 6.776417 4.313011 2.339510 2.993896 2.306714 4.655149 6.312505 5.299487 5.947337 3.579511 4.660662 5.373897 4.091249 4.331739 2.998516 0.000000 5.888074 6.341468 6.379891 6.959659 4.024921 2.829554 4.928150 5.105828 4.643520 3.514178 2.620818 2.153618 5.015117 4.142611 4.055738 4.485834 1.093775 5.832321 4.624009 3.574279 5.853265 5.370704 5.509545 4.906603 3.668287 2.358472 2.358420 5.002543 4.690697 4.515938 3.794390 3.770472 5.152177 6.861099 0.000000 5.041229 7.045687 7.666877 6.027572 4.533394 3.551191 4.888048 5.920845 4.038546 2.714445 4.056869 2.143336 6.254415 5.591739 4.549002 3.692335 1.096788 4.944336 3.978375 4.152423 5.790410 5.367369 6.250006 4.180183 2.335881 3.929771 3.902216 6.280287 6.011571 6.166469 4.670158 3.877606 5.567322 7.356169 1.861141 0.000000 7.360109 2.288401 0.994193 8.649364 4.019199 4.769551 4.954141 2.526710 6.416511 6.942324 4.510336 6.231789 1.989361 3.271175 4.522231 7.462361 7.119281 7.816856 7.967761 4.847044 4.937070 4.970442 2.801173 6.832960 7.913241 4.826275 5.390992 2.398294 3.459043 3.611024 4.399926 5.618777 4.373406 2.990462 6.999031 8.159344 0.000000 4.507386 7.113788 7.432961 4.133517 4.874813 3.625322 4.751988 5.799659 4.243439 2.907894 4.454723 2.958866 6.375970 5.512677 5.883648 2.141731 3.313121 3.513852 1.095576 3.159407 5.824620 4.447753 5.469113 5.103623 3.322869 5.152304 4.029298 6.972507 5.248182 6.296591 6.264061 5.673206 6.814298 7.167010 3.943227 3.496341 7.993275 0.000000 4.088158 7.521039 8.152760 2.792126 5.594817 4.720317 4.977107 6.385417 4.457881 3.575139 5.820968 4.236806 7.258196 6.632909 6.776296 2.125346 4.918687 2.735041 1.096073 4.004984 5.902543 4.390931 5.834837 5.413397 4.019438 6.618723 5.577432 7.976840 6.188701 7.540898 7.377670 6.599232 7.528037 7.328476 5.685198 5.027066 8.577597 1.883359 0.000000 C15H20O4 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 0 244.15809999999988 AuxInfo=1/0/N:17,19,15,11,14,7,12,16,6,13,9,10,8,18,5,3,2,4,1/CRV:1.3,2.3,7.3,8.3,14.3,18.1/rA:39OOOO1CCCCCCCC3CCCC3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s5;s1s7;s9;s6;s6s10;s3s8;s11s13;s5;s10;s12;s1s4s16;s16;s6;s7;s7;s8;s9;s10;s11;s11;s13;s14;s14;s15;s15;s15;s2;s17;s17;s3;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6494530 0.2601797 0.2294497 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= 11935 NPrTT= 60490 LenC2= 11027 LenP2D= 36480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.00D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 227 227 227 227 227 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -882.937780064389 -883.063757236183 -0.125977171794 -883.118500533057 -0.054743296875 -882.534898066704 0.583602466353 -883.283008554824 -0.748110488120 -883.324882219119 -0.041873664295 -883.330856111606 -0.005973892487 -883.331167251956 -0.000311140350 -883.331227487260 -0.000060235304 -883.331235629398 -0.000008142138 -883.330920811261 0.000314818137 -883.330921184363 -0.000000373102 -883.330921116123 0.000000068241 -883.330921515691 -0.000000399568 -883.330921564342 -0.000000048652 -883.330921566120 -0.000000001778 -883.330921566297 -0.000000000176 -883.330921566301 -0.000000000004 -883.330921566314 -0.000000000014 -883.330921566 19 8.790224229023e+02 -5.167064815622e+03 1.851636062224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037380. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 2.53D+02 6.24D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 6.00D+01 1.68D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.80D-01 4.88D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.14D-04 9.04D-04. 66 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.57D-08 1.32D-05. 5 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 2.57D-12 1.94D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.40D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 541 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.557 1.545 172.488 10.194 -0.960 144.406 262.385 9.778 320.980 30.176 -6.486 279.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3683.500S 2017-04-25T18:47:12.000+02:00 -18.80865 -18.78161 -18.76571 -18.75203 -10.03207 -9.98047 -9.96257 -9.95149 -9.94569 -9.94126 -9.93693 -9.93447 -9.92680 -9.92606 -9.91900 -9.90819 -9.90645 -9.90127 -9.89343 -1.00751 -0.95140 -0.94424 -0.91778 -0.80338 -0.76541 -0.73140 -0.72237 -0.68835 -0.66763 -0.64140 -0.63327 -0.60524 -0.58119 -0.55985 -0.53478 -0.50824 -0.49798 -0.48366 -0.47290 -0.46063 -0.45688 -0.44677 -0.43350 -0.42354 -0.42033 -0.40761 -0.39776 -0.39127 -0.38529 -0.38038 -0.37113 -0.36146 -0.35602 -0.35094 -0.34101 -0.33476 -0.33227 -0.32742 -0.31862 -0.31243 -0.30891 -0.30475 -0.28819 -0.28585 -0.27252 -0.25764 -0.25555 -0.24585 -0.23846 -0.22765 -0.21471 -0.09909 -0.04505 0.00724 0.01304 0.03141 0.06307 0.06973 0.07622 0.08322 0.08884 0.09261 0.09504 0.09970 0.10810 0.11123 0.11548 0.12708 0.13231 0.13314 0.14080 0.14348 0.14814 0.15091 0.15830 0.16074 0.16438 0.17042 0.17417 0.18357 0.18808 0.19174 0.19406 0.20382 0.20740 0.20911 0.22013 0.22232 0.22905 0.23706 0.24979 0.25233 0.26203 0.27670 0.28574 0.29392 0.29619 0.29931 0.30643 0.31067 0.32636 0.32763 0.33885 0.34412 0.35608 0.36449 0.37288 0.37518 0.38114 0.39152 0.39680 0.40708 0.41799 0.42181 0.42860 0.43678 0.44123 0.46015 0.47569 0.48066 0.48478 0.49030 0.50671 0.51689 0.52597 0.53256 0.54381 0.55160 0.56466 0.56945 0.58693 0.58959 0.60692 0.61373 0.62813 0.63827 0.65439 0.68135 0.72103 0.72512 0.76600 0.78252 0.78770 0.79737 0.81855 0.82997 0.84177 0.85066 0.86161 0.87237 0.88998 0.90316 0.90863 0.91558 0.92309 0.94215 0.95543 0.97026 0.97839 0.98419 1.00382 1.01548 1.04223 1.05003 1.06168 1.08792 1.09544 1.11365 1.12186 1.13673 1.15155 1.16704 1.18580 1.19520 1.19962 1.20712 1.21658 1.22874 1.24803 1.25817 1.28898 1.36001 1.36935 1.43364 1.45013 1.49480 1.54774 1.65940 1.71964 1.76872 1.80897 22.33546 22.43535 22.51590 22.52910 22.54812 22.58426 22.60798 22.64650 22.65779 22.66291 22.67511 22.67679 22.69677 22.72354 22.73343 41.50803 41.51284 41.54765 41.56659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O 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 -0.220770 -0.469539 -0.451438 -0.197882 0.426846 -0.236088 -0.561393 -0.246428 -0.153042 -0.457466 -0.487962 0.604732 -0.098957 -0.457894 -0.807552 0.306568 -0.812475 0.081430 -0.690987 0.223116 0.235142 0.235828 0.231445 0.269617 0.269857 0.211842 0.213795 0.226414 0.212943 0.232393 0.219539 0.228660 0.244979 0.350404 0.240570 0.228792 0.352937 0.240615 0.261409 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 O O O O C C C C C C C C C C C C C C C -0.220770 -0.119135 -0.098501 -0.197882 0.426846 -0.012972 -0.090424 -0.014983 0.116575 -0.187609 -0.062324 0.604732 0.127457 -0.012558 -0.114373 0.306568 -0.343113 0.081430 -0.188963 0.00000 5.86667330e-01 1.08089602e+00 7.52253926e-01 1.76557311e+02 1.54467742e+00 1.72487832e+02 1.01937062e+01 -9.60324225e-01 1.44406328e+02 -15.9245 0.0007 0.0009 0.0009 4.2947 18.5789 53.2151 61.1622 85.1926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.2072 61.0886 85.1867 102.3786 126.6918 143.7777 171.4621 189.8751 205.3636 249.4776 264.6185 285.0112 291.5154 303.1451 305.1994 315.3176 326.4362 339.9415 378.9197 395.3430 416.4773 428.8610 472.8905 479.9818 500.4468 521.8823 541.9739 572.6493 582.6860 597.9829 657.8810 682.1903 699.6122 717.8581 757.1889 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