Gaussian 09 GINC-KIMIK2023 CBGUSER 000121651 EM64L-G09RevD.01 27-Aug-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21921.inp" -scrdir="/scratch/" chk=000121651.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 000121651 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 4 17 17 5 9 12 6 7 10 6 8 20 21 22 9 23 24 11 25 26 27 28 11 13 14 29 30 31 15 32 16 33 16 34 35 18 19 36 37 38 39 40 1.4262 1.3681 1.2233 1.4777 1.4665 1.4594 1.5338 1.5397 1.5221 1.5315 1.5468 1.0982 1.0927 1.0994 1.534 1.0989 1.0975 1.5133 1.099 1.0952 1.0969 1.0972 1.411 1.4049 1.4034 1.0948 1.0955 1.0959 1.3949 1.0872 1.3935 1.0874 1.3914 1.0862 1.086 1.5106 1.5186 1.095 1.0952 1.0951 1.0942 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 9 1 1 1 6 6 7 3 3 3 6 6 8 4 4 4 5 5 21 4 4 4 9 9 23 5 5 5 11 11 25 3 3 3 7 7 27 4 4 11 8 8 10 3 3 3 29 29 30 10 10 15 11 11 16 13 13 16 14 14 15 1 1 2 17 17 17 19 19 36 18 18 18 38 38 39 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 9 12 12 6 7 10 7 10 10 6 8 20 8 20 20 5 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 11 13 13 10 14 14 29 30 31 30 31 31 15 32 32 16 33 33 16 34 34 15 35 35 2 18 18 19 36 37 36 37 37 38 39 40 39 40 40 115.6544 114.4603 113.2452 111.2507 108.1783 109.5003 110.0888 108.4679 110.4106 110.1504 108.8853 116.7378 107.0108 108.5432 107.5968 107.7178 108.6672 115.7529 109.7449 107.5303 110.4304 104.6189 112.3422 109.0117 110.8037 109.2967 109.7686 105.3688 115.4098 107.5154 110.9189 106.6003 109.6571 106.2248 111.8182 111.0789 109.5217 110.0818 107.7929 106.3425 120.0349 120.8882 119.0104 121.7207 118.675 119.5887 112.7794 110.905 110.2003 108.4979 107.7717 106.4353 120.7548 120.7635 118.4771 120.6339 120.1974 119.1685 120.0618 119.9353 120.0024 119.9316 120.0149 120.0531 125.7487 109.0363 125.2149 112.1126 108.4245 108.4161 109.383 109.2997 109.1565 111.0372 110.4006 111.0251 108.2354 107.7848 108.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 4 4 9 9 9 12 12 12 5 5 5 12 12 12 5 5 5 9 9 9 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 3 3 3 8 8 8 20 20 20 3 3 3 6 6 6 20 20 20 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 8 8 10 10 10 10 32 32 11 11 33 33 13 13 34 34 1 1 1 2 2 2 17 17 17 36 36 36 37 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 4 4 4 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 6 7 10 2 18 6 8 20 6 8 20 7 27 28 7 27 28 29 30 31 29 30 31 5 21 22 5 21 22 5 21 22 9 23 24 9 23 24 9 23 24 11 13 11 13 11 13 4 21 22 4 21 22 4 21 22 11 25 26 11 25 26 11 25 26 3 27 28 3 27 28 3 27 28 10 14 10 14 10 14 8 14 8 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 19 36 37 19 36 37 38 39 40 38 39 40 38 39 40 -60.7279 -178.7611 59.9982 0.0119 179.972 -58.6782 64.5992 -174.7051 172.3632 -64.3594 56.3363 51.7598 -71.6543 171.1773 -178.2902 58.2957 -58.8727 70.695 -51.2267 -168.8241 -59.8893 178.1891 60.5916 -179.5062 59.4312 -58.6602 -60.8151 178.1224 60.031 59.9682 -61.0944 -179.1858 172.2249 50.926 -64.5913 54.3725 -66.9265 177.5563 -66.5717 172.1294 56.6121 -147.764 35.2288 -28.3888 154.604 91.3847 -85.6225 62.546 -171.4619 -57.8766 -65.4999 60.4921 174.0774 178.1959 -55.8121 57.7733 -84.1595 157.0512 41.3106 39.2938 -79.4954 164.7639 155.52 36.7308 -79.0099 -49.2051 74.7705 -169.6368 71.9304 -164.0939 -48.5012 -172.9676 -48.992 66.6007 -8.4777 172.9626 110.8172 -67.7425 -134.5947 46.8456 2.7337 -178.7195 179.7969 -1.6562 178.4093 -0.7933 1.3719 -177.8307 179.5858 -0.5665 0.9947 -179.1577 -0.3981 179.8627 178.8224 -0.9168 -0.0096 179.7671 -179.8588 -0.0821 -0.2944 179.929 179.4447 -0.3319 179.2277 -59.9124 58.4775 -0.812 120.0479 -121.5622 60.0477 -179.903 -59.8483 -60.2567 59.7925 179.8472 -179.7146 -59.6654 60.3894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 61887 LenC2= 11333 LenP2D= 37159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.97D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00499 0.00524 0.00586 0.00681 0.00858 0.01018 0.01243 0.01262 0.01478 0.01518 0.01653 0.02091 0.02100 0.02103 0.02148 0.02171 0.02176 0.02200 0.02373 0.03013 0.03537 0.03813 0.04343 0.04654 0.04677 0.04754 0.04965 0.05075 0.05320 0.05481 0.05654 0.05672 0.05851 0.05918 0.06638 0.06772 0.06986 0.06996 0.07175 0.07555 0.07626 0.07912 0.08821 0.09017 0.09508 0.09693 0.09742 0.10555 0.11233 0.13206 0.14857 0.15826 0.15890 0.16000 0.16000 0.16000 0.16004 0.16008 0.16012 0.16040 0.16074 0.16182 0.17835 0.18810 0.21593 0.21957 0.22009 0.22623 0.23221 0.24905 0.25091 0.25628 0.26191 0.26621 0.27392 0.27769 0.28365 0.30032 0.30248 0.30714 0.31408 0.32320 0.33758 0.33800 0.33837 0.33896 0.33967 0.34006 0.34124 0.34151 0.34182 0.34219 0.34227 0.34238 0.34261 0.34270 0.34311 0.34425 0.34571 0.35033 0.35157 0.35205 0.35269 0.35572 0.36582 0.39356 0.40160 0.41556 0.44330 0.45902 0.46749 0.46857 0.53401 0.93113 RFO step: Lambda=-2.26844151D-07. 1 2 0.00058936 0.00000030 0.00000079 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 2.85659 2.64765 2.36268 2.81404 2.79947 2.78219 2.91190 2.92844 2.89179 2.91936 2.95322 2.09271 2.08218 2.08662 2.91567 2.08791 2.08803 2.88636 2.09698 2.09367 2.11287 2.09153 2.68870 2.67611 2.67935 2.11458 2.08861 2.08946 2.66328 2.07081 2.66430 2.07409 2.67344 2.07053 2.07078 2.88002 2.90737 2.09198 2.09251 2.08505 2.08699 2.08499 2.10152 2.00092 1.99754 1.96984 1.94402 1.79545 1.94030 1.89592 1.94942 1.93256 1.90653 2.02758 1.85250 1.89743 1.89643 1.87943 1.87793 1.93109 1.91018 1.92157 1.91341 1.90940 1.93231 1.88750 1.91569 1.91666 1.91812 1.89290 2.00197 1.88050 1.91892 1.89337 1.91553 1.84663 1.93934 1.95929 1.88551 1.91326 1.90150 1.86236 2.08431 2.10652 2.08958 2.12640 2.08452 2.07218 1.99624 1.91366 1.90992 1.88265 1.87417 1.88376 2.11119 2.07863 2.09332 2.11902 2.07564 2.08852 2.08747 2.09651 2.09921 2.08676 2.09708 2.09933 2.17595 1.90851 2.19873 1.96993 1.88137 1.88286 1.94215 1.94095 1.84055 1.93770 1.92548 1.93767 1.89409 1.87239 1.89488 -1.04950 -3.07742 1.13679 -0.00787 3.13413 -1.01002 1.14330 -3.05175 2.95709 -1.17278 0.91536 0.91917 -1.23044 3.00409 -3.03496 1.09862 -0.95003 1.25142 -0.86554 -2.92854 -1.07927 3.08696 1.02396 -3.05987 1.12346 -0.98186 -1.09444 3.08888 0.98356 1.04212 -1.05773 3.12013 3.07906 0.97850 -1.08354 1.01701 -1.08355 3.13761 -1.12974 3.05288 0.99085 -2.68831 0.53340 -0.50504 2.71666 1.61040 -1.45109 1.07615 -3.10117 -0.99978 -1.15251 0.95335 3.05474 3.08987 -1.08745 1.01394 -1.42799 2.74504 0.74044 0.73006 -1.38009 2.89849 2.78170 0.67155 -1.33306 -0.90654 1.26928 -2.98189 1.17654 -2.93083 -0.89880 -3.02570 -0.84988 1.18214 -0.19691 2.95905 1.90616 -1.22106 -2.36713 0.78883 0.07728 -3.07858 3.13955 -0.01631 3.08169 -0.06969 0.02045 -3.13094 3.13099 -0.00986 0.00332 -3.13753 -0.01112 3.13018 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0.00003 -0.00001 -0.00016 -0.00019 -0.00004 -0.00008 0.00000 -0.00004 0.00007 0.00008 0.00010 0.00012 0.00003 0.00002 0.00007 0.00005 0.00136 0.00136 0.00149 0.00114 0.00114 0.00127 0.00040 0.00038 0.00039 0.00043 0.00041 0.00042 0.00025 0.00023 0.00023 0.00078 -0.00021 0.00012 -0.00016 -0.00005 -0.00009 -0.00033 -0.00009 -0.00008 0.00019 0.00020 0.00003 0.00010 0.00010 0.00018 0.00000 0.00009 0.00010 0.00005 0.00004 0.00013 0.00009 0.00005 -0.00007 -0.00004 0.00010 0.00009 0.00004 0.00009 0.00002 0.00009 0.00003 0.00003 0.00003 0.00003 0.00033 0.00015 -0.00002 0.00000 0.00004 0.00009 0.00003 0.00012 0.00030 0.00021 0.00023 -0.00005 -0.00013 -0.00038 0.00013 0.00014 0.00029 0.00017 0.00023 0.00008 -0.00025 -0.00012 -0.00014 -0.00014 0.00002 0.00006 0.00003 0.00004 -0.00002 0.00001 0.00002 0.00035 0.00000 -0.00028 -0.00009 -0.00007 -0.00007 0.00019 0.00001 -0.00004 -0.00003 0.00020 0.00003 0.00009 -0.00023 -0.00008 -0.00002 -0.00011 0.00003 0.00007 -0.00005 0.00007 -0.00001 0.00002 0.00007 -0.00007 0.00002 -0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00009 0.00005 -0.00003 0.00004 -0.00005 0.00010 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00005 -0.00054 -0.00060 -0.00069 -0.00005 -0.00026 0.00068 0.00066 0.00068 -0.00020 -0.00023 -0.00020 -0.00098 -0.00084 -0.00090 -0.00012 0.00001 -0.00004 -0.00052 -0.00063 -0.00063 -0.00142 -0.00153 -0.00153 -0.00017 -0.00014 -0.00017 -0.00028 -0.00024 -0.00028 0.00026 0.00030 0.00027 -0.00002 -0.00004 -0.00013 0.00005 0.00003 -0.00006 -0.00041 -0.00042 -0.00052 0.00004 0.00021 -0.00022 -0.00004 0.00025 0.00042 -0.00010 -0.00014 -0.00012 -0.00034 -0.00038 -0.00035 0.00003 -0.00002 0.00001 0.00035 0.00043 0.00040 0.00054 0.00063 0.00059 0.00020 0.00028 0.00025 0.00070 0.00071 0.00052 0.00073 0.00074 0.00055 0.00044 0.00045 0.00026 -0.00061 -0.00073 -0.00074 -0.00086 -0.00079 -0.00090 0.00035 0.00047 0.00018 0.00029 -0.00034 -0.00039 -0.00016 -0.00021 -0.00013 -0.00011 -0.00025 -0.00023 -0.00003 -0.00007 0.00001 -0.00002 0.00006 0.00011 0.00004 0.00009 0.00009 0.00003 0.00012 0.00007 0.00150 0.00153 0.00165 0.00130 0.00132 0.00145 0.00047 0.00045 0.00045 0.00044 0.00042 0.00043 0.00033 0.00031 0.00031 2.85737 2.64744 2.36280 2.81389 2.79942 2.78210 2.91157 2.92835 2.89172 2.91955 2.95343 2.09274 2.08228 2.08672 2.91585 2.08791 2.08813 2.88645 2.09704 2.09371 2.11300 2.09162 2.68875 2.67604 2.67931 2.11468 2.08870 2.08950 2.66337 2.07082 2.66439 2.07412 2.67347 2.07056 2.07081 2.88036 2.90753 2.09196 2.09251 2.08509 2.08708 2.08502 2.10164 2.00122 1.99774 1.97007 1.94397 1.79532 1.93991 1.89605 1.94957 1.93286 1.90670 2.02781 1.85258 1.89718 1.89632 1.87929 1.87779 1.93111 1.91024 1.92160 1.91345 1.90938 1.93232 1.88752 1.91604 1.91666 1.91784 1.89281 2.00190 1.88043 1.91911 1.89338 1.91550 1.84660 1.93955 1.95932 1.88560 1.91302 1.90142 1.86234 2.08421 2.10655 2.08964 2.12635 2.08459 2.07217 1.99627 1.91373 1.90985 1.88267 1.87411 1.88376 2.11116 2.07864 2.09335 2.11902 2.07565 2.08852 2.08747 2.09647 2.09924 2.08676 2.09707 2.09935 2.17591 1.90851 2.19876 1.96984 1.88142 1.88283 1.94219 1.94090 1.84065 1.93773 1.92540 1.93766 1.89410 1.87239 1.89492 -1.05004 -3.07802 1.13610 -0.00792 3.13388 -1.00934 1.14396 -3.05106 2.95688 -1.17300 0.91516 0.91819 -1.23129 3.00319 -3.03508 1.09863 -0.95008 1.25090 -0.86616 -2.92917 -1.08069 3.08543 1.02243 -3.06004 1.12332 -0.98204 -1.09473 3.08864 0.98328 1.04239 -1.05743 3.12039 3.07903 0.97846 -1.08367 1.01706 -1.08351 3.13754 -1.13015 3.05246 0.99033 -2.68827 0.53361 -0.50526 2.71662 1.61064 -1.45066 1.07605 -3.10132 -0.99990 -1.15285 0.95297 3.05438 3.08990 -1.08747 1.01395 -1.42764 2.74548 0.74084 0.73060 -1.37947 2.89908 2.78190 0.67183 -1.33281 -0.90583 1.26999 -2.98137 1.17727 -2.93009 -0.89826 -3.02526 -0.84943 1.18240 -0.19752 2.95832 1.90542 -1.22192 -2.36791 0.78793 0.07763 -3.07811 3.13973 -0.01602 3.08135 -0.07008 0.02029 -3.13114 3.13086 -0.00998 0.00307 -3.13776 -0.01116 3.13011 3.14036 -0.00156 0.00598 -3.13900 -3.13638 0.00183 -0.00199 -3.14019 3.13993 0.00172 3.13840 -0.99280 0.98705 -0.00298 2.14900 -2.15433 1.04343 -3.13929 -1.03784 -1.07446 1.02600 3.12745 -3.12097 -1.02052 1.08094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000022 0.002839 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.456900e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 4 17 17 5 9 12 6 7 10 6 8 20 21 22 9 23 24 11 25 26 27 28 11 13 14 29 30 31 15 32 16 33 16 34 35 18 19 36 37 38 39 40 1.5116 1.4011 1.2503 1.4891 1.4814 1.4723 1.5409 1.5497 1.5303 1.5449 1.5628 1.1074 1.1018 1.1042 1.5429 1.1049 1.1049 1.5274 1.1097 1.1079 1.1181 1.1068 1.4228 1.4161 1.4179 1.119 1.1052 1.1057 1.4093 1.0958 1.4099 1.0976 1.4147 1.0957 1.0958 1.524 1.5385 1.107 1.1073 1.1034 1.1044 1.1033 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 5 9 1 1 1 6 6 7 3 3 3 6 6 8 4 4 4 5 5 21 4 4 4 9 9 23 5 5 5 11 11 25 3 3 3 7 7 27 4 4 11 8 8 10 3 3 3 29 29 30 10 10 15 11 11 16 13 13 16 14 14 15 1 1 2 17 17 17 19 19 36 18 18 18 38 38 39 1 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 17 9 12 12 6 7 10 7 10 10 6 8 20 8 20 20 5 21 22 21 22 22 9 23 24 23 24 24 11 25 26 25 26 26 7 27 28 27 28 28 11 13 13 10 14 14 29 30 31 30 31 31 15 32 32 16 33 33 16 34 34 15 35 35 2 18 18 19 36 37 36 37 37 38 39 40 39 40 40 120.4084 114.6444 114.4505 112.8633 111.3842 102.8718 111.1708 108.6283 111.6938 110.7278 109.2359 116.1718 106.1404 108.7148 108.6577 107.6832 107.5975 110.6433 109.4451 110.0981 109.6305 109.4004 110.7132 108.1456 109.7607 109.8166 109.8999 108.4554 114.7043 107.7449 109.946 108.4819 109.752 105.8039 111.1161 112.2593 108.0315 109.6215 108.948 106.7052 119.4224 120.6949 119.724 121.8336 119.4343 118.7271 114.3763 109.6445 109.4304 107.8679 107.382 107.9315 120.9625 119.0965 119.9386 121.4111 118.9256 119.6633 119.6031 120.121 120.2758 119.5627 120.154 120.283 124.6728 109.3493 125.978 112.8688 107.7947 107.8797 111.277 111.2085 105.4556 111.0219 110.3217 111.0202 108.5236 107.2799 108.5685 -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 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 17 17 17 4 4 9 9 9 12 12 12 5 5 5 12 12 12 5 5 5 9 9 9 1 1 1 7 7 7 10 10 10 1 1 1 6 6 6 10 10 10 1 1 6 6 7 7 3 3 3 8 8 8 20 20 20 3 3 3 6 6 6 20 20 20 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 4 4 13 13 4 4 11 11 8 8 10 10 10 10 32 32 11 11 33 33 13 13 34 34 1 1 1 2 2 2 17 17 17 36 36 36 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 4 4 4 17 17 5 5 5 5 5 5 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 6 7 10 2 18 6 8 20 6 8 20 7 27 28 7 27 28 29 30 31 29 30 31 5 21 22 5 21 22 5 21 22 9 23 24 9 23 24 9 23 24 11 13 11 13 11 13 4 21 22 4 21 22 4 21 22 11 25 26 11 25 26 11 25 26 3 27 28 3 27 28 3 27 28 10 14 10 14 10 14 8 14 8 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 19 36 37 19 36 37 38 39 40 38 39 40 38 39 -60.1321 -176.3232 65.1331 -0.4507 179.5726 -57.8699 65.5065 -174.8523 169.4285 -67.1951 52.4461 52.6643 -70.4992 172.1218 -173.8903 62.9461 -54.4329 71.7013 -49.5917 -167.7928 -61.8373 176.8696 58.6685 -175.3175 64.3695 -56.2566 -62.707 176.98 56.3539 59.7093 -60.6037 178.7702 176.417 56.0637 -62.082 58.2706 -62.0827 179.7716 -64.7295 174.9172 56.7715 -154.0286 30.5613 -28.9368 155.6531 92.269 -83.1411 61.659 -177.6841 -57.2832 -66.0341 54.6227 175.0237 177.0368 -62.3064 58.0945 -81.8175 157.2794 42.4241 41.8295 -79.0736 166.0711 159.3799 38.4769 -76.3785 -51.9409 72.7242 -170.8496 67.411 -167.9239 -51.4977 -173.3597 -48.6946 67.7316 -11.2821 169.5412 109.2149 -69.9618 -135.6264 45.1969 4.4279 -176.3898 179.8831 -0.9346 176.568 -3.9931 1.1717 -179.3894 179.3927 -0.565 0.1904 -179.7674 -0.6374 179.346 179.9284 -0.0883 0.3391 -179.8578 -179.7034 0.0996 -0.1189 -179.9217 179.8978 0.0949 179.7312 -56.9706 56.4594 -0.2451 123.0531 -123.517 59.7575 -179.8939 -59.4898 -61.5873 58.7613 179.1653 -178.8374 -58.4888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.17669999999987 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307377 0.000000 4.191044 5.111593 0.000000 1.426248 2.716155 2.906292 0.000000 3.737547 4.008974 1.477651 2.490346 0.000000 2.398284 2.795145 2.448244 1.533825 1.531497 0.000000 2.422967 4.232848 2.485112 1.539652 2.912077 2.493853 0.000000 4.246545 4.020603 2.575399 2.969290 1.546797 2.498958 3.626076 0.000000 3.788765 5.174293 1.466468 2.553285 2.475574 2.920596 1.533986 3.137021 0.000000 2.417052 2.809727 3.532316 1.522068 2.931810 2.509514 2.510338 2.554681 3.074062 0.000000 3.666423 3.492282 3.380537 2.541130 2.586825 2.846808 3.358113 1.513347 3.290132 1.410960 0.000000 5.626299 6.384272 1.459443 4.292453 2.452684 3.774780 3.785868 3.108600 2.414943 4.647756 4.146619 0.000000 2.842461 3.249488 4.813957 2.546721 4.334010 3.790722 3.312086 3.830140 4.078875 1.404864 2.426328 5.892104 0.000000 4.798732 4.343635 4.601874 3.827962 3.873979 4.226799 4.569643 2.509542 4.415060 2.432213 1.403364 5.112802 2.785453 0.000000 4.207041 4.157253 5.728888 3.831588 5.198112 4.908154 4.533126 4.315564 5.023585 2.433875 2.802832 6.596835 1.394941 2.410934 0.000000 5.016692 4.628378 5.642568 4.332046 5.014125 5.083172 5.051257 3.801021 5.165540 2.810334 2.429862 6.265404 2.413761 1.393503 1.391363 0.000000 1.368127 1.223344 5.076587 2.365491 4.262071 2.849999 3.690515 4.550252 4.908394 2.873991 3.940197 6.469007 3.150874 4.911818 4.311308 5.066784 0.000000 2.345639 2.431034 6.394789 3.675076 5.687939 4.208986 4.750547 6.059582 6.129802 4.241468 5.398669 7.826628 4.194609 6.279337 5.288982 6.234522 1.510641 0.000000 3.699260 2.817408 7.528217 4.875550 6.611740 5.179723 6.119495 6.817801 7.408391 5.202669 6.171152 8.913438 5.088108 6.881074 5.939515 6.780650 2.513058 1.518644 0.000000 4.525443 4.511193 2.083003 3.433868 1.098177 2.137377 3.883981 2.152318 3.386097 3.932012 3.459538 2.641976 5.335091 4.637447 6.155660 5.866993 4.885002 6.259932 7.054481 0.000000 2.732816 2.177950 3.375242 2.236769 2.132532 1.092728 3.493703 2.695468 3.952862 2.845164 3.032089 4.558432 4.025202 4.269486 5.020862 5.120243 2.625932 3.983281 4.663425 2.400698 0.000000 2.640416 3.377831 2.685767 2.168112 2.174784 1.099415 2.723960 3.465857 3.242002 3.462947 3.923739 4.017457 4.648282 5.314305 5.864592 6.140889 3.185516 4.286340 5.321450 2.461134 1.734702 0.000000 2.600108 4.613520 2.831477 2.163397 3.382926 2.773482 1.098854 4.413300 2.162096 3.453691 4.334543 4.142808 4.222429 5.607873 5.518114 6.104738 3.904882 4.744819 6.175111 4.167513 3.778873 2.547991 0.000000 2.731869 4.687381 3.422699 2.185263 3.891784 3.461996 1.097512 4.343404 2.167138 2.738964 3.747440 4.575587 3.071895 4.742291 4.229024 4.941909 4.024013 4.909263 6.320900 4.915022 4.370804 3.745916 1.746788 0.000000 4.691833 3.909248 3.442504 3.607576 2.150279 2.871100 4.523637 1.099028 4.175045 3.170004 2.109128 3.901149 4.362633 2.810072 4.735934 4.106836 4.689970 6.176316 6.708574 2.308091 2.638319 3.807944 5.230131 5.274246 0.000000 5.194274 5.098025 2.744767 3.838602 2.191321 3.449855 4.176664 1.095240 3.309838 3.335554 2.145900 2.745377 4.494543 2.715048 4.784519 4.061213 5.601008 7.106842 7.893803 2.625856 3.748258 4.319291 4.994358 4.818167 1.755009 0.000000 4.224369 5.385329 2.123864 2.923709 2.846909 3.469974 2.170675 2.937400 1.096908 2.871761 2.844821 2.673258 3.727952 3.710396 4.417868 4.412892 5.245137 6.529058 7.740722 3.817964 4.372192 4.044696 3.059740 2.436891 4.034994 2.898215 0.000000 4.544255 6.156709 2.104703 3.474373 3.406665 3.849867 2.141411 4.162399 1.097216 4.088599 4.352125 2.654202 4.954311 5.397931 5.886716 6.080584 5.768856 6.868708 8.225930 4.173740 4.920557 3.946632 2.390565 2.514136 5.200202 4.191726 1.756245 0.000000 5.982977 6.594441 2.136760 4.574641 2.835436 4.242497 4.146498 2.915081 2.708161 4.570029 3.839959 1.094769 5.716434 4.551062 6.205758 5.705850 6.775671 8.194524 9.237354 3.158014 4.946719 4.713971 4.729351 4.779401 3.745076 2.220045 2.500846 3.039882 0.000000 6.164675 6.658310 2.114464 4.883238 2.659388 4.040505 4.594861 3.372041 3.374078 5.285877 4.666840 1.095463 6.611333 5.623313 7.306209 6.881895 6.862676 8.227285 9.207894 2.377022 4.650170 4.192668 4.849149 5.487327 3.897233 3.017926 3.691332 3.653737 1.777513 0.000000 6.174428 7.212188 2.106055 4.911458 3.391502 4.536617 4.090089 4.147904 2.675678 5.391428 5.046528 1.095882 6.551112 5.999457 7.299131 7.060158 7.155000 8.429233 9.613003 3.587291 5.420686 4.605170 4.281969 4.774805 4.984715 3.768989 3.032239 2.443045 1.769705 1.755083 0.000000 2.575537 3.428883 5.323827 2.767496 4.968305 4.178473 3.379615 4.721647 4.452609 2.172130 3.420014 6.514390 1.087206 3.872203 2.138718 3.387957 2.968823 3.677548 4.691231 5.972734 4.461352 4.850518 4.109334 2.931455 5.270800 5.433882 4.264368 5.200049 6.454229 7.270939 7.069612 0.000000 5.757165 5.135836 4.973142 4.703943 4.225652 4.852695 5.389633 2.704461 4.991454 3.420735 2.164955 5.209355 3.872795 1.087413 3.390845 2.145084 5.825847 7.226572 7.744988 4.810036 4.830429 5.931070 6.409960 5.644366 2.799159 2.578047 4.242208 5.937239 4.512229 5.591820 6.135904 4.959413 0.000000 4.855098 4.849488 6.730432 4.699121 6.254138 5.874609 5.322370 5.401717 5.915688 3.415774 3.889019 7.609000 2.153595 3.395745 1.086217 2.151090 4.901304 5.636905 6.202775 7.222387 5.971785 6.780678 6.256976 4.852697 5.800116 5.847397 5.302649 6.700526 7.204045 8.355536 8.259088 2.455463 4.286044 0.000000 6.071423 5.555005 6.600041 5.418009 5.980226 6.132953 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0.84467 0.94480 0.84089 0.10051 0.14685 0.10927 1.17456 0.81386 0.80760 0.22871 0.89595 0.75891 0.81678 0.01858 0.11103 0.09218 1.17419 0.81418 0.72607 0.62863 0.85915 0.93189 0.91873 0.09673 0.20725 0.16084 1.17420 0.81438 0.72596 0.66991 0.89181 0.93351 0.90280 0.17207 0.22597 0.15887 0.52317 0.24418 0.51382 0.21275 0.51467 0.25379 0.51466 0.25354 0.51555 0.26368 0.51386 0.24489 0.51790 0.25142 0.52124 0.26430 0.51996 0.25763 0.52006 0.28624 0.51711 0.25563 0.51690 0.25310 0.52059 0.22460 0.52130 0.23757 0.52121 0.24937 0.52131 0.24921 0.51238 0.24821 0.51241 0.24909 0.51288 0.25988 0.51525 0.26827 0.51262 0.25680 -0.9127 -0.1671 -0.8793 1.2783 -103.8745 -110.9627 -112.3758 -2.8554 -6.7334 -1.2173 5.1965 -1.8917 -3.3048 -2.8554 -6.7334 -1.2173 11.7675 42.0392 -3.3133 13.6914 -7.6895 -9.4476 -11.7022 -0.2513 3.4035 -12.2896 -3534.2428 -1863.6619 -744.3918 -15.1355 -36.5744 -34.5882 -1.1375 -11.3032 -1.6218 -937.4372 -741.0139 -449.0031 -0.0635 -22.9154 20.2711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349316 0.000000 4.256333 5.408277 0.000000 1.511640 2.890645 2.903468 0.000000 3.851048 4.365963 1.489128 2.490057 0.000000 2.521526 3.050692 2.473849 1.540913 1.544859 0.000000 2.393787 4.357844 2.494400 1.549666 2.933706 2.510258 0.000000 4.384106 4.466318 2.590877 2.982106 1.562779 2.525498 3.677443 0.000000 3.796687 5.403110 1.481415 2.544281 2.500369 2.948561 1.542907 3.167437 0.000000 2.509506 3.120594 3.529557 1.530272 2.949842 2.541536 2.534130 2.578718 3.053087 0.000000 3.790154 3.934342 3.369191 2.550535 2.602003 2.883300 3.390315 1.527395 3.270716 1.422798 0.000000 5.715543 6.752612 1.472274 4.319848 2.489979 3.816562 3.821429 3.174595 2.461098 4.693123 4.189517 0.000000 2.889399 3.473565 4.806194 2.561174 4.361248 3.831150 3.318299 3.869926 4.037405 1.416136 2.455166 5.933371 0.000000 4.924329 4.824836 4.586864 3.845416 3.907355 4.284460 4.593523 2.543956 4.374701 2.444147 1.417850 5.152217 2.806530 0.000000 4.279941 4.464140 5.726391 3.860970 5.245258 4.973331 4.548805 4.373910 4.979382 2.458722 2.846907 6.646768 1.409346 2.440777 0.000000 5.131740 5.057355 5.635794 4.365544 5.062216 5.156696 5.077902 3.853222 5.121956 2.836850 2.466119 6.310780 2.440812 1.409886 1.414723 0.000000 1.401076 1.250277 5.275959 2.528258 4.534322 3.087908 3.737689 4.882959 5.031316 3.120631 4.265461 6.713411 3.325731 5.259737 4.540159 5.383400 0.000000 2.387610 2.474820 6.547763 3.827753 5.949744 4.457193 4.730657 6.391298 6.177783 4.475464 5.718194 8.013628 4.377712 6.637866 5.534657 6.571112 1.524043 0.000000 3.767378 2.885134 7.774492 5.073502 6.976862 5.487330 6.157186 7.284588 7.539342 5.524517 6.624301 9.216186 5.358486 7.410132 6.312242 7.283033 2.551898 1.538514 0.000000 4.671724 4.905283 2.088238 3.453915 1.107416 2.169695 3.906519 2.172563 3.410064 3.973036 3.495446 2.642061 5.388837 4.697623 6.232690 5.944493 5.199313 6.585921 7.496867 0.000000 2.818138 2.406441 3.432587 2.187605 2.184146 1.101844 3.481561 2.714463 3.973423 2.805496 3.026014 4.646989 3.991344 4.294312 5.022019 5.146473 2.855090 4.276497 5.033654 2.520047 0.000000 2.736275 3.539717 2.696044 2.174050 2.179904 1.104191 2.706120 3.490372 3.250638 3.491079 3.956092 4.024619 4.682659 5.367474 5.923076 6.209376 3.352498 4.479187 5.553100 2.486437 1.800433 0.000000 2.553748 4.640381 2.809784 2.165335 3.352655 2.737110 1.104875 4.423225 2.181089 3.474952 4.348662 4.130133 4.247813 5.624617 5.552276 6.139051 3.879292 4.660380 6.120181 4.127938 3.732181 2.467006 0.000000 2.631645 4.744948 3.443434 2.186362 3.921921 3.476299 1.104940 4.404139 2.182206 2.752105 3.780832 4.633909 3.052936 4.759942 4.218350 4.952296 3.986575 4.779068 6.248451 4.947387 4.336843 3.728336 1.792925 0.000000 4.858254 4.394297 3.471471 3.630630 2.175027 2.900974 4.580326 1.109676 4.216381 3.212651 2.153813 3.973331 4.428565 2.894356 4.831808 4.205220 5.066693 6.587277 7.274648 2.343092 2.670669 3.843134 5.238321 5.338706 0.000000 5.332230 5.560321 2.750099 3.863475 2.202516 3.481336 4.240491 1.107923 3.346799 3.374160 2.168918 2.801780 4.548613 2.747739 4.852484 4.114382 5.937756 7.432357 8.367211 2.620216 3.782779 4.340445 5.016224 4.902166 1.768767 0.000000 4.214796 5.632045 2.167844 2.896026 2.889243 3.498430 2.188440 2.972219 1.118084 2.809708 2.792433 2.787393 3.632771 3.620697 4.310801 4.306775 5.369509 6.576250 7.886276 3.866127 4.373769 4.061893 3.096462 2.451256 4.079309 2.958511 0.000000 4.556144 6.371229 2.105854 3.492477 3.426274 3.889271 2.171299 4.187482 1.106788 4.086198 4.337298 2.651054 4.927816 5.350640 5.844274 6.029853 5.875028 6.881406 8.312495 4.183130 4.960275 3.966178 2.450623 2.557741 5.236853 4.211422 1.785081 0.000000 6.151480 7.068518 2.186234 4.673937 2.917832 4.345265 4.262478 3.024950 2.808447 4.684542 3.938620 1.118986 5.829699 4.631177 6.317986 5.797265 7.116408 8.479803 9.653150 3.185562 5.077849 4.780580 4.799337 4.922452 3.850248 2.310223 2.672796 3.076744 0.000000 6.242736 7.016299 2.117368 4.886094 2.672887 4.048266 4.606091 3.430124 3.411438 5.322388 4.711668 1.105244 6.651608 5.685087 7.369453 6.950485 7.101540 8.425778 9.529289 2.345994 4.726936 4.162766 4.794272 5.524604 3.961335 3.074805 3.800867 3.652674 1.797949 0.000000 6.212169 7.521659 2.114999 4.916810 3.423758 4.562910 4.093382 4.213518 2.702926 5.415671 5.077430 1.105696 6.562592 6.023407 7.317939 7.081374 7.332489 8.525817 9.816845 3.592840 5.495948 4.591612 4.244215 4.801048 5.060715 3.835295 3.136953 2.415503 1.792744 1.787911 0.000000 2.527028 3.456526 5.302503 2.754695 4.970817 4.179646 3.361800 4.747495 4.406341 2.171527 3.443237 6.541410 1.095824 3.902337 2.174537 3.435177 2.971890 3.701431 4.769936 5.997907 4.380195 4.843037 4.117567 2.890026 5.314461 5.482671 4.179314 5.176839 6.564697 7.286652 7.064795 0.000000 5.894835 5.653707 4.949004 4.720310 4.250991 4.906433 5.413863 2.724521 4.950182 3.436137 2.172626 5.235488 3.904086 1.097562 3.434989 2.173495 6.200951 7.621962 8.334509 4.859300 4.869251 5.981256 6.419726 5.668803 2.875476 2.585162 4.163344 5.880179 4.560374 5.648938 6.153870 4.999887 0.000000 4.910746 5.091487 6.733953 4.736164 6.308769 5.945116 5.340386 5.469576 5.875460 3.449411 3.942575 7.664318 2.176374 3.436600 1.095679 2.182875 5.081094 5.839173 6.522666 7.307494 5.974505 6.844075 6.300084 4.840426 5.904956 5.926943 5.200629 6.660271 7.323646 8.425018 8.279565 2.506084 4.343753 0.000000 6.196500 5.999386 6.596101 5.461220 6.036596 6.217349 6.130874 4.720968 6.089309 3.932641 3.455625 7.140104 3.436629 2.177324 2.183062 1.095812 6.381875 7.513401 8.128022 6.866623 6.160738 7.282199 7.204558 5.950816 4.978684 4.831085 5.194003 6.947982 6.510928 7.764685 7.904087 4.344708 2.503535 2.519711 0.000000 2.598557 3.168880 6.499762 4.044369 6.045851 4.527683 4.709121 6.738560 6.179086 5.002253 6.244386 7.966513 5.084879 7.304769 6.349090 7.360283 2.139961 1.107028 2.197415 6.607591 4.489227 4.279051 4.381107 4.834987 6.987490 7.760248 6.744485 6.761366 8.559946 8.344707 8.379044 4.400011 8.270833 6.713222 8.352552 0.000000 2.596004 3.172387 6.843192 4.047016 6.397468 4.993973 4.743698 6.744849 6.237137 4.528976 5.876674 8.299142 4.128143 6.679558 5.221435 6.415704 2.141280 1.107308 2.196762 7.161355 4.958695 5.092828 4.760921 4.533758 7.064309 7.723772 6.537285 6.872513 8.695438 8.836248 8.745712 3.246542 7.726210 5.359490 7.313221 1.762097 0.000000 4.104594 2.853336 7.761164 5.267523 6.850671 5.365096 6.440791 7.229367 7.735223 5.816060 6.773731 9.168170 5.884168 7.631790 6.859340 7.677853 2.821254 2.191422 1.103362 7.216917 4.775792 5.354353 6.337572 6.709244 7.090730 8.334198 8.152878 8.539263 9.658875 9.354601 9.814031 5.446106 8.473091 7.193948 8.541682 2.563373 3.115147 0.000000 4.566233 3.975786 8.667440 5.970166 7.959942 6.447888 6.911581 8.329394 8.358725 6.475880 7.640723 10.126377 6.208435 8.415002 7.148109 8.206903 3.503566 2.183318 1.104389 8.486105 6.063770 6.416753 6.784521 6.913548 8.357982 9.403758 8.738463 9.055894 10.598409 10.463744 10.663441 5.496786 9.367083 7.248108 9.027997 2.535457 2.532849 1.792018 0.000000 4.100531 2.852406 8.049821 5.266188 7.161316 5.763460 6.463776 7.230519 7.778982 5.406786 6.428736 9.457308 5.069318 7.025620 5.817932 6.765114 2.819147 2.191375 1.103327 7.727065 5.218759 6.026805 6.606093 6.491612 7.161945 8.295220 7.977478 8.625631 9.776136 9.795316 10.128159 4.554248 7.932666 5.935761 7.514946 3.115495 2.564544 1.777062 1.792496 0.000000 0.5403032 0.3062136 0.2360685 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= 227 228 229 229 229 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 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= 12246 NPrTT= 61887 LenC2= 11253 LenP2D= 36697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 227 227 227 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.001354854280 -826.028979189804 -0.027624335524 -826.247787025058 -0.218807835254 -825.541153845877 0.706633179181 -826.332726855344 -0.791573009467 -826.397220729282 -0.064493873938 -826.399035540870 -0.001814811587 -826.399101777670 -0.000066236801 -826.399114557391 -0.000012779721 -826.399078787079 0.000035770313 -826.399078663023 0.000000124055 -826.399079068767 -0.000000405744 -826.399079164644 -0.000000095877 -826.399079201967 -0.000000037323 -826.399079203960 -0.000000001993 -826.399079204030 -0.000000000070 -826.399079204035 -0.000000000005 -826.399079204 17 8.233395621140e+02 -5.012843525928e+03 1.819363623018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.59082646e-01 -6.57420292e-02 -3.45952435e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013985173 -0.010816811 -0.025582179 -0.004849778 0.019746152 0.033867159 -0.003079982 -0.006807334 0.002156482 -0.032168309 0.009872731 0.018094628 0.003995900 -0.005019364 -0.002499534 -0.012460717 -0.010575400 0.007907424 0.006198584 -0.006745393 -0.005411548 0.003573830 0.000097420 0.001568622 0.007603891 -0.002705292 -0.000876281 -0.004165541 0.002979993 -0.000771656 -0.004748655 -0.005707048 0.001069769 -0.001865361 -0.008631317 -0.000532530 0.001981006 -0.003244499 -0.005333479 -0.002699338 0.000928976 0.001206357 0.008470928 0.003060238 -0.008756907 -0.003776269 0.012465166 0.004982954 0.033315376 -0.015587790 -0.020949739 0.002921807 0.001718737 0.004483276 0.004636190 0.001572686 0.004690196 -0.004292963 -0.003115053 0.003772598 0.005832673 0.008614554 -0.000870189 -0.003922561 -0.004470700 -0.005661707 0.001181490 -0.006065245 0.002736537 0.001374417 0.006022640 -0.003144638 -0.000197117 -0.000347463 0.007426705 -0.007493641 0.002027418 0.000515336 -0.001810576 0.014065476 -0.001719194 -0.004583773 -0.003812624 -0.002743690 -0.007064617 0.013455750 0.000659990 0.000499905 -0.001648417 0.006527279 -0.002774752 -0.002362773 -0.005901635 0.004206082 -0.004748588 -0.002841895 -0.004987113 0.000732057 0.004658670 0.004025210 0.003863899 -0.003664239 -0.000510302 0.006907493 0.000977847 -0.001563911 -0.005958704 -0.006600146 -0.000869140 -0.001340474 -0.008835433 -0.000561151 -0.001383683 0.005366539 0.006233206 -0.002122418 -0.002082869 0.000409900 0.005085001 0.002111115 0.033867159 0.008423837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -826.417360645006 -826.417374918040 -0.000014273034 -826.417372850148 0.000002067892 -826.417375248175 -0.000002398026 -826.417375340607 -0.000000092432 -826.417375343491 -0.000000002884 -826.417375344082 -0.000000000591 -826.417375344065 0.000000000017 -826.417375344107 -0.000000000042 -826.417375344 9 8.222376949844e+02 -4.949122682021e+03 1.788225598374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777344. IVT= 182886 IEndB= 182886 NGot= 939524096 MDV= 574071305 LenX= 574071305 LenY= 574017040 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.793807 -18.752367 -13.985631 -10.020044 -9.968797 -9.930447 -9.917955 -9.911300 -9.910827 -9.909959 -9.909045 -9.901410 -9.900430 -9.898973 -9.898795 -9.897422 -9.895293 -9.888781 -9.884479 -0.994423 -0.922455 -0.843087 -0.781700 -0.739086 -0.714706 -0.702022 -0.675223 -0.668930 -0.639025 -0.609784 -0.591146 -0.569688 -0.554206 -0.537444 -0.528518 -0.492567 -0.468032 -0.445235 -0.439690 -0.430934 -0.422476 -0.420361 -0.410029 -0.404213 -0.390650 -0.386827 -0.380767 -0.372623 -0.367069 -0.362626 -0.353101 -0.344134 -0.340967 -0.338854 -0.331161 -0.324030 -0.318307 -0.309748 -0.305040 -0.303234 -0.300725 -0.298689 -0.287944 -0.278446 -0.270317 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223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79381 -18.75237 -13.98563 -10.02004 -9.96880 -9.93045 -9.91796 -9.91130 -9.91083 -9.90996 -9.90904 -9.90141 -9.90043 -9.89897 -9.89880 -9.89742 -9.89529 -9.88878 -9.88448 -0.99442 -0.92245 -0.84309 -0.78170 -0.73909 -0.71471 -0.70202 -0.67522 -0.66893 -0.63903 -0.60978 -0.59115 -0.56969 -0.55421 -0.53744 -0.52852 -0.49257 -0.46803 -0.44523 -0.43969 -0.43093 -0.42248 -0.42036 -0.41003 -0.40421 -0.39065 -0.38683 -0.38077 -0.37262 -0.36707 -0.36263 -0.35310 -0.34413 -0.34097 -0.33885 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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 40 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|40 H 1S|2S 1.13240 0.85924 0.94396 0.93500 0.98281 1.24167 1.19017 0.17659 0.46282 0.37873 1.13253 0.85913 0.97513 0.86432 1.30669 1.02009 1.05088 0.43174 0.35058 0.24598 1.15935 0.83093 0.82610 0.74530 0.90943 1.21746 0.89730 0.04656 0.39127 0.03287 1.17450 0.81373 0.73849 0.56432 0.68660 0.89629 0.91620 -0.00541 -0.00157 -0.01876 1.17438 0.81403 0.72545 0.61400 0.86019 0.87232 0.84620 0.04344 0.11196 0.09370 1.17423 0.81409 0.71981 0.67698 0.87658 0.91464 0.89407 0.07749 0.20530 0.17982 1.17428 0.81405 0.72465 0.65405 0.86200 0.92743 0.87942 0.07428 0.21333 0.15919 1.17424 0.81412 0.71846 0.67758 0.90449 0.87350 0.90338 0.20463 0.10887 0.20606 1.17432 0.81421 0.72922 0.64348 0.88227 0.92338 0.82741 0.10861 0.22440 0.09263 1.17435 0.81372 0.74929 0.45201 0.86741 0.89100 0.84075 0.03913 -0.11270 0.00987 1.17438 0.81382 0.75263 0.43532 0.84715 0.92064 0.81609 0.01630 -0.13868 0.07239 1.17428 0.81432 0.73464 0.68676 0.79863 0.93428 0.94663 0.09294 0.22377 0.22847 1.17436 0.81399 0.75065 0.54858 0.86562 0.92344 0.83317 0.21490 0.03083 0.22800 1.17437 0.81401 0.74986 0.56224 0.86481 0.91957 0.83533 0.21544 0.04183 0.21508 1.17440 0.81414 0.75290 0.53837 0.85487 0.92320 0.83068 0.14318 0.04859 0.17366 1.17441 0.81414 0.75406 0.53659 0.84621 0.93738 0.82225 0.08877 0.14296 0.13178 1.17468 0.81393 0.80948 0.25643 0.86510 0.74195 0.81709 0.03566 0.13042 0.07802 1.17424 0.81420 0.72495 0.64665 0.85011 0.92496 0.90915 0.08554 0.20191 0.16643 1.17424 0.81441 0.72505 0.68089 0.87502 0.93141 0.90230 0.16182 0.22868 0.16601 0.51878 0.25573 0.50953 0.22840 0.51183 0.26456 0.51187 0.25850 0.51217 0.26933 0.50948 0.25329 0.51262 0.26180 0.51229 0.27526 0.51605 0.26840 0.51049 0.30077 0.51323 0.26530 0.51283 0.26073 0.51571 0.23626 0.51666 0.25001 0.51644 0.25818 0.51640 0.25814 0.50701 0.25346 0.50715 0.25563 0.50920 0.26258 0.51084 0.27625 0.50906 0.26081 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.303392 -0.237075 -0.056564 0.235622 -0.155681 -0.533023 -0.482698 -0.585312 -0.419939 0.275173 0.289958 -0.634710 -0.383521 -0.392543 -0.253983 -0.248540 0.277232 -0.498143 -0.659830 0.225488 0.262072 0.223606 0.229627 0.218491 0.237232 0.225582 0.212457 0.215544 0.188745 0.221467 0.226443 0.248032 0.233328 0.225380 0.225462 0.239529 0.237224 0.228220 0.212909 0.230133 0.00000 -5.08030390e-01 -7.94237966e-02 -4.61764970e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2913 -0.2019 -1.1737 1.7566 -103.2453 -109.9825 -113.6365 -3.0221 -8.5680 -1.0841 5.7094 -1.0277 -4.6817 -3.0221 -8.5680 -1.0841 13.5310 37.7956 -12.1710 11.3333 -11.8722 -15.6069 -13.3747 -2.5064 -2.5035 -10.7879 -3801.0449 -1937.4333 -734.0095 50.3819 -35.7644 34.9683 -5.1268 -0.3209 3.8271 -989.5308 -790.6323 -467.0913 9.2145 -21.1162 45.7550 0 -826.4173753 5.484E-9 4.262E-5 4.2448272,-0.7641025,-3.4807247,-2.2468851,-6.370078,-0.8059823 C01 [X(C16H21N1O2)] -0.5080304 -0.0794238 -0.461765 @ 0.000128983 0.000004395 0.000078597 -0.000043692 0.000065123 0.000133612 -0.000027725 0.000035967 0.000032852 -0.000191351 -0.000043862 0.000051053 -0.000025065 -0.000063805 -0.000078229 0.000001417 0.000034949 -0.000045420 0.000100144 0.000006764 0.000034769 0.000014993 0.000008704 0.000042814 -0.000005283 -0.000063009 0.000002714 0.000056830 0.000053066 0.000001355 -0.000000296 0.000015165 0.000008891 0.000010242 -0.000040490 -0.000005364 -0.000005394 -0.000071000 0.000008512 -0.000012573 -0.000041958 0.000000975 -0.000002686 0.000036834 -0.000001196 0.000006112 0.000025216 -0.000002832 -0.000061208 -0.000002474 -0.000163371 0.000063466 -0.000076845 -0.000106196 0.000020013 0.000022214 0.000062599 -0.000004507 -0.000007147 0.000006868 0.000039767 0.000023600 0.000019678 0.000000736 -0.000038774 -0.000016494 0.000007486 0.000001461 -0.000006866 -0.000024261 0.000014308 -0.000053029 -0.000007176 -0.000009886 0.000017270 -0.000021836 0.000020968 0.000001968 0.000003033 0.000057613 -0.000012276 -0.000009945 -0.000017785 -0.000032267 -0.000016793 0.000040749 -0.000008618 -0.000005094 -0.000020672 0.000015580 0.000003387 0.000001219 -0.000032075 0.000014516 -0.000004267 0.000005837 -0.000018924 -0.000000276 0.000011261 0.000012044 0.000007027 0.000000680 -0.000004153 0.000011909 0.000013952 -0.000007566 0.000008393 -0.000004378 -0.000002413 0.000012320 0.000010899 -0.000003549 -0.000008639 0.000013664 0.000025310 -0.000011388 -0.000018488 -0.000006987 0.000014315 0.000010701 238.17669999999987 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000121651 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22574.inp" -scrdir="/scratch/" chk=000121651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000121651 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000257 0.000066 0.068588 0.015296 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.070526e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1512.2420677194 232 540 232 70 70 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 0 238.17669999999987 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349316 0.000000 4.256333 5.408277 0.000000 1.511639 2.890645 2.903468 0.000000 3.851047 4.365962 1.489128 2.490057 0.000000 2.521525 3.050692 2.473849 1.540913 1.544859 0.000000 2.393786 4.357843 2.494401 1.549665 2.933705 2.510258 0.000000 4.384104 4.466317 2.590877 2.982106 1.562778 2.525497 3.677442 0.000000 3.796687 5.403110 1.481415 2.544281 2.500369 2.948561 1.542908 3.167436 0.000000 2.509506 3.120594 3.529557 1.530272 2.949842 2.541536 2.534130 2.578717 3.053087 0.000000 3.790153 3.934342 3.369191 2.550535 2.602003 2.883299 3.390314 1.527395 3.270715 1.422797 0.000000 5.715542 6.752612 1.472273 4.319848 2.489979 3.816562 3.821429 3.174594 2.461097 4.693123 4.189517 0.000000 2.889398 3.473565 4.806195 2.561173 4.361248 3.831150 3.318298 3.869927 4.037405 1.416137 2.455166 5.933371 0.000000 4.924328 4.824836 4.586864 3.845416 3.907355 4.284460 4.593522 2.543956 4.374700 2.444146 1.417851 5.152216 2.806531 0.000000 4.279941 4.464140 5.726391 3.860970 5.245257 4.973331 4.548804 4.373909 4.979382 2.458721 2.846906 6.646767 1.409345 2.440777 0.000000 5.131739 5.057356 5.635794 4.365544 5.062216 5.156696 5.077902 3.853222 5.121956 2.836850 2.466119 6.310779 2.440812 1.409886 1.414723 0.000000 1.401076 1.250276 5.275960 2.528258 4.534322 3.087908 3.737689 4.882958 5.031316 3.120631 4.265461 6.713411 3.325730 5.259738 4.540159 5.383400 0.000000 2.387611 2.474820 6.547764 3.827753 5.949744 4.457193 4.730658 6.391298 6.177784 4.475464 5.718194 8.013628 4.377712 6.637867 5.534657 6.571112 1.524043 0.000000 3.767379 2.885135 7.774493 5.073502 6.976862 5.487330 6.157186 7.284588 7.539342 5.524518 6.624301 9.216186 5.358486 7.410133 6.312242 7.283033 2.551898 1.538514 0.000000 4.671724 4.905282 2.088238 3.453915 1.107416 2.169695 3.906518 2.172563 3.410064 3.973036 3.495446 2.642061 5.388837 4.697623 6.232689 5.944493 5.199313 6.585921 7.496867 0.000000 2.818138 2.406441 3.432587 2.187606 2.184146 1.101843 3.481560 2.714463 3.973422 2.805496 3.026015 4.646988 3.991345 4.294313 5.022019 5.146473 2.855090 4.276498 5.033654 2.520047 0.000000 2.736275 3.539717 2.696044 2.174050 2.179904 1.104191 2.706119 3.490372 3.250637 3.491078 3.956091 4.024618 4.682659 5.367474 5.923075 6.209376 3.352498 4.479188 5.553101 2.486437 1.800433 0.000000 2.553747 4.640381 2.809784 2.165334 3.352655 2.737110 1.104875 4.423224 2.181089 3.474952 4.348661 4.130133 4.247812 5.624616 5.552275 6.139051 3.879292 4.660380 6.120181 4.127938 3.732180 2.467006 0.000000 2.631646 4.744949 3.443435 2.186362 3.921921 3.476299 1.104940 4.404138 2.182206 2.752106 3.780832 4.633908 3.052936 4.759942 4.218350 4.952296 3.986575 4.779069 6.248452 4.947387 4.336843 3.728336 1.792925 0.000000 4.858254 4.394297 3.471471 3.630630 2.175027 2.900974 4.580325 1.109676 4.216380 3.212650 2.153813 3.973331 4.428565 2.894356 4.831807 4.205220 5.066693 6.587277 7.274648 2.343093 2.670669 3.843134 5.238320 5.338706 0.000000 5.332230 5.560322 2.750098 3.863475 2.202516 3.481336 4.240491 1.107923 3.346799 3.374160 2.168919 2.801779 4.548614 2.747740 4.852483 4.114383 5.937756 7.432358 8.367211 2.620216 3.782779 4.340444 5.016224 4.902166 1.768767 0.000000 4.214795 5.632045 2.167844 2.896026 2.889243 3.498430 2.188440 2.972219 1.118084 2.809708 2.792433 2.787393 3.632771 3.620697 4.310801 4.306775 5.369509 6.576251 7.886276 3.866128 4.373769 4.061892 3.096462 2.451256 4.079309 2.958512 0.000000 4.556144 6.371229 2.105855 3.492478 3.426275 3.889272 2.171300 4.187482 1.106789 4.086198 4.337298 2.651053 4.927816 5.350640 5.844274 6.029853 5.875029 6.881406 8.312496 4.183130 4.960276 3.966178 2.450624 2.557741 5.236853 4.211422 1.785081 0.000000 6.151479 7.068517 2.186234 4.673938 2.917832 4.345265 4.262478 3.024950 2.808447 4.684542 3.938620 1.118986 5.829700 4.631176 6.317986 5.797265 7.116408 8.479803 9.653150 3.185562 5.077848 4.780579 4.799337 4.922452 3.850248 2.310222 2.672796 3.076744 0.000000 6.242736 7.016298 2.117368 4.886095 2.672888 4.048267 4.606091 3.430124 3.411437 5.322389 4.711668 1.105245 6.651608 5.685087 7.369452 6.950485 7.101540 8.425779 9.529289 2.345995 4.726936 4.162766 4.794273 5.524604 3.961335 3.074804 3.800867 3.652674 1.797949 0.000000 6.212169 7.521659 2.114999 4.916811 3.423759 4.562911 4.093382 4.213518 2.702926 5.415671 5.077430 1.105695 6.562593 6.023407 7.317939 7.081374 7.332490 8.525818 9.816846 3.592841 5.495948 4.591612 4.244216 4.801048 5.060715 3.835294 3.136953 2.415504 1.792744 1.787910 0.000000 2.527028 3.456526 5.302504 2.754695 4.970817 4.179646 3.361800 4.747495 4.406342 2.171528 3.443236 6.541410 1.095823 3.902337 2.174537 3.435176 2.971890 3.701432 4.769936 5.997907 4.380196 4.843037 4.117567 2.890027 5.314461 5.482671 4.179314 5.176840 6.564697 7.286653 7.064796 0.000000 5.894834 5.653707 4.949004 4.720309 4.250990 4.906432 5.413862 2.724521 4.950181 3.436136 2.172626 5.235488 3.904086 1.097562 3.434989 2.173496 6.200951 7.621962 8.334509 4.859300 4.869251 5.981255 6.419725 5.668803 2.875476 2.585162 4.163344 5.880179 4.560374 5.648937 6.153870 4.999887 0.000000 4.910745 5.091487 6.733953 4.736164 6.308768 5.945116 5.340385 5.469576 5.875459 3.449411 3.942575 7.664317 2.176374 3.436600 1.095679 2.182875 5.081094 5.839173 6.522666 7.307494 5.974506 6.844074 6.300083 4.840426 5.904955 5.926943 5.200629 6.660271 7.323646 8.425017 8.279565 2.506084 4.343753 0.000000 6.196500 5.999386 6.596101 5.461220 6.036596 6.217349 6.130873 4.720968 6.089308 3.932641 3.455625 7.140104 3.436629 2.177324 2.183062 1.095812 6.381875 7.513401 8.128022 6.866623 6.160738 7.282198 7.204557 5.950816 4.978684 4.831085 5.194003 6.947982 6.510928 7.764685 7.904086 4.344707 2.503536 2.519711 0.000000 2.598558 3.168879 6.499763 4.044369 6.045851 4.527683 4.709120 6.738560 6.179086 5.002253 6.244386 7.966513 5.084879 7.304770 6.349090 7.360283 2.139961 1.107028 2.197414 6.607591 4.489227 4.279051 4.381107 4.834987 6.987490 7.760248 6.744485 6.761367 8.559946 8.344707 8.379045 4.400011 8.270833 6.713221 8.352552 0.000000 2.596004 3.172387 6.843192 4.047016 6.397468 4.993973 4.743697 6.744848 6.237137 4.528976 5.876673 8.299141 4.128142 6.679558 5.221434 6.415704 2.141280 1.107309 2.196762 7.161355 4.958696 5.092827 4.760921 4.533758 7.064309 7.723772 6.537284 6.872513 8.695438 8.836248 8.745712 3.246541 7.726209 5.359489 7.313221 1.762097 0.000000 4.104594 2.853336 7.761164 5.267523 6.850670 5.365096 6.440791 7.229367 7.735223 5.816060 6.773731 9.168170 5.884168 7.631790 6.859340 7.677853 2.821254 2.191422 1.103362 7.216916 4.775793 5.354353 6.337572 6.709245 7.090730 8.334198 8.152878 8.539263 9.658875 9.354601 9.814031 5.446106 8.473091 7.193948 8.541683 2.563372 3.115147 0.000000 4.566234 3.975786 8.667440 5.970166 7.959942 6.447888 6.911580 8.329394 8.358726 6.475880 7.640723 10.126377 6.208435 8.415002 7.148109 8.206903 3.503567 2.183318 1.104389 8.486105 6.063770 6.416754 6.784520 6.913549 8.357983 9.403759 8.738463 9.055895 10.598409 10.463745 10.663441 5.496786 9.367083 7.248108 9.027997 2.535456 2.532849 1.792019 0.000000 4.100531 2.852406 8.049822 5.266188 7.161316 5.763460 6.463776 7.230518 7.778982 5.406786 6.428736 9.457308 5.069318 7.025620 5.817932 6.765114 2.819147 2.191375 1.103327 7.727065 5.218760 6.026805 6.606093 6.491613 7.161945 8.295220 7.977478 8.625631 9.776136 9.795316 10.128160 4.554248 7.932666 5.935760 7.514946 3.115494 2.564544 1.777062 1.792496 0.000000 C16H21NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,12,18,16,15,14,13,7,9,8,6,11,5,10,17,4,3,2,1/CRV:4.3,5.3,6.3,7.3,12.3,14.3,15.3,18.1/rA:40OO1NCCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s4s5;s4;s5;s3s7;s4;s8s10;s3;s10;s11;s13;s14s15;s1s2;s17;s18;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5403033 0.3062136 0.2360686 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= 12246 NPrTT= 61887 LenC2= 11253 LenP2D= 36697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.36D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 40 MxSgA2= 40. 1 Closed 1 0 1 -826.040020637339 -826.034087929384 0.005932707954 -826.248784294039 -0.214696364655 -825.635681288037 0.613103006002 -826.366811135420 -0.731129847384 -826.414834632134 -0.048023496713 -826.417442685252 -0.002608053119 -826.417520633256 -0.000077948004 -826.417531780825 -0.000011147569 -826.417421359197 0.000110421628 -826.417421525969 -0.000000166772 -826.417421657576 -0.000000131607 -826.417421792458 -0.000000134882 -826.417421832962 -0.000000040503 -826.417421834430 -0.000000001468 -826.417421834544 -0.000000000115 -826.417421834540 0.000000000005 -826.417421835 17 8.222374785788e+02 -4.949122694199e+03 1.788225726066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777732. IVT= 183274 IEndB= 183274 NGot= 939524096 MDV= 574070917 LenX= 574070917 LenY= 574016652 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= 27028 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371606151. 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= 27028 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= 1.13D-14 1.00D-09 XBig12= 2.62D+02 6.80D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.03D+01 1.85D+00. 120 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 2.20D-01 4.28D-02. 120 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 5.87D-05 5.12D-04. 67 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.43D-08 7.94D-06. 4 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.38D-12 7.56D-08. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 1.06D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 553 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.487 -2.497 184.717 -16.561 0.132 146.503 299.390 1.901 324.996 -51.121 -7.024 287.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3776.900S 2017-08-28T00:19:15.000+02:00 -18.79379 -18.75235 -13.98565 -10.02002 -9.96880 -9.93046 -9.91795 -9.91131 -9.91083 -9.90996 -9.90905 -9.90141 -9.90043 -9.89898 -9.89880 -9.89743 -9.89529 -9.88878 -9.88448 -0.99441 -0.92244 -0.84310 -0.78170 -0.73909 -0.71471 -0.70202 -0.67522 -0.66893 -0.63903 -0.60978 -0.59114 -0.56969 -0.55421 -0.53744 -0.52852 -0.49257 -0.46803 -0.44524 -0.43969 -0.43093 -0.42248 -0.42036 -0.41003 -0.40421 -0.39065 -0.38683 -0.38077 -0.37262 -0.36707 -0.36263 -0.35310 -0.34413 -0.34096 -0.33885 -0.33116 -0.32403 -0.31831 -0.30975 -0.30504 -0.30323 -0.30073 -0.29869 -0.28794 -0.27844 -0.27031 -0.24676 -0.22342 -0.21459 -0.20743 -0.15855 -0.04075 -0.03387 -0.03174 0.05004 0.08217 0.08423 0.09011 0.09895 0.10234 0.10739 0.11366 0.11738 0.12257 0.13172 0.13579 0.13711 0.13992 0.14425 0.14869 0.15528 0.16113 0.16713 0.17036 0.17226 0.18025 0.18361 0.18754 0.19313 0.19500 0.19544 0.19777 0.20082 0.20672 0.21087 0.22082 0.22207 0.22662 0.23190 0.23934 0.24419 0.25810 0.26583 0.27029 0.27443 0.28086 0.29306 0.29769 0.30492 0.30930 0.31695 0.32478 0.32727 0.33556 0.33943 0.35306 0.35511 0.36022 0.36234 0.36800 0.38417 0.38964 0.39552 0.40359 0.40568 0.40989 0.41365 0.42559 0.43187 0.43509 0.44202 0.44716 0.45714 0.46844 0.47653 0.48912 0.50246 0.51513 0.51934 0.54162 0.54549 0.55662 0.56743 0.58153 0.58755 0.59054 0.61105 0.62575 0.63186 0.64750 0.67218 0.67781 0.69405 0.74063 0.74832 0.77828 0.80026 0.81575 0.82596 0.84703 0.86807 0.88720 0.88920 0.89387 0.89978 0.92750 0.93548 0.94854 0.95450 0.97121 0.99170 1.00928 1.01467 1.02705 1.04733 1.05110 1.05884 1.06102 1.07589 1.09303 1.10047 1.11174 1.12240 1.12949 1.14572 1.14839 1.17281 1.19587 1.20682 1.22055 1.25164 1.26448 1.26758 1.28326 1.32232 1.33458 1.35940 1.40170 1.44493 1.49806 1.56861 1.60183 1.73168 1.83304 22.33902 22.41022 22.51811 22.56180 22.57408 22.59089 22.59422 22.60691 22.63399 22.65468 22.67770 22.68626 22.70959 22.71877 22.74294 22.80813 31.55718 41.56110 41.58844 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.303459 -0.237161 -0.056713 0.235632 -0.155458 -0.533110 -0.482662 -0.585450 -0.419797 0.274968 0.289828 -0.634666 -0.383351 -0.392590 -0.253885 -0.248528 0.277544 -0.498228 -0.659824 0.225449 0.262084 0.223630 0.229598 0.218482 0.237257 0.225605 0.212419 0.215528 0.188752 0.221446 0.226448 0.248053 0.233340 0.225347 0.225466 0.239531 0.237218 0.228219 0.212909 0.230129 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 N C C C C C C C C C C C C C C C C -0.303459 -0.237161 -0.056713 0.235632 0.069991 -0.047396 -0.034582 -0.122588 0.008150 0.274968 0.289828 0.001980 -0.135299 -0.159250 -0.028538 -0.023062 0.277544 -0.021479 0.011433 0.00000 4.96532419e-01 -1.15202273e-01 4.66921472e-01 1.95486828e+02 -2.49726753e+00 1.84717186e+02 -1.65612213e+01 1.31747350e-01 1.46502569e+02 -19.3670 -5.1032 0.0003 0.0005 0.0007 8.8171 14.2129 49.6102 59.9589 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 -18.9673 49.5530 59.8904 66.8573 95.2211 120.1567 142.6612 186.7003 210.6534 221.2327 232.2135 250.4317 264.4141 269.8080 299.6503 315.8317 324.5872 377.3177 388.7300 399.1093 451.1146 483.0577 496.3394 530.4023 539.3806 547.7540 571.0738 612.0990 647.7300 681.2577 698.9283 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