Gaussian 09 GINC-KIMIK2068 CBGUSER 000117617 EM64L-G09RevD.01 21-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 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3929.inp" -scrdir="/scratch/" chk=000117617.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 000117617 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 13 3 8 9 4 17 18 5 19 20 6 21 22 7 23 24 10 25 26 12 27 28 13 29 30 11 31 32 14 33 34 35 36 37 38 15 39 40 16 41 42 43 44 45 1.428 1.4282 1.4615 1.4694 1.4696 1.5306 1.0983 1.0978 1.5326 1.0955 1.0976 1.5327 1.0969 1.097 1.5306 1.097 1.0969 1.5325 1.0969 1.0968 1.526 1.0942 1.098 1.526 1.0979 1.096 1.5319 1.0975 1.0975 1.53 1.0969 1.0971 1.0947 1.0969 1.097 1.0947 1.5294 1.0967 1.0967 1.5205 1.0962 1.0962 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 3 3 8 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 10 10 25 2 2 2 12 12 27 2 2 2 13 13 29 7 7 7 11 11 31 10 10 10 14 14 33 1 1 1 8 8 35 1 1 1 9 9 37 11 11 11 15 15 39 14 14 14 16 16 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 8 9 9 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 110.8187 110.7977 110.7919 110.0429 111.9196 109.5311 111.4525 106.7616 110.5865 106.3203 112.9587 110.8323 109.2326 107.7299 109.1482 106.7346 113.226 109.3511 108.998 109.2638 108.9792 106.8216 113.2321 109.1702 109.098 108.983 109.3579 106.7975 113.3015 109.3349 109.1874 109.0117 109.0047 106.794 109.8206 111.5306 110.3421 107.8607 109.199 108.0156 109.8472 110.2142 110.4519 109.4879 108.6984 108.1023 115.7796 108.7295 108.4404 108.6181 108.5429 106.3289 113.4787 109.0783 108.6489 109.451 109.2184 106.7434 110.376 107.651 109.5191 109.9055 111.6721 107.5952 110.3906 109.4871 107.6873 111.6515 109.9074 107.5966 111.2122 109.4242 109.5962 109.8933 109.4689 107.1569 111.4815 109.8521 109.8846 109.0901 109.1981 107.2331 111.0036 110.2632 110.9907 108.0811 108.3122 108.0842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 8 35 36 9 37 38 4 17 18 4 17 18 12 27 28 12 27 28 13 29 30 13 29 30 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 10 25 26 10 25 26 10 25 26 11 31 32 11 31 32 11 31 32 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 14 33 34 14 33 34 14 33 34 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 45 59.7695 179.7248 -63.5722 -59.7233 63.5805 -179.7117 76.7211 -165.0767 -47.7058 -160.8421 -42.64 74.731 179.5204 -60.9633 59.0936 56.6486 176.1649 -63.7782 -179.4863 -58.7651 60.6214 -56.6111 64.1101 -176.5033 -179.2398 -58.2386 59.0866 60.9217 -178.0771 -60.7519 -54.3317 66.6695 -176.0053 -177.5306 60.3814 -56.0613 59.7226 -62.3654 -178.8081 -55.8094 -177.8974 65.6599 176.7174 55.1159 -61.253 -61.1458 177.2526 60.8837 55.2376 -66.364 177.2672 179.4849 -58.7111 57.7964 -58.8086 62.9955 179.5029 57.6006 179.4047 -64.0879 -179.0714 58.3725 -56.8412 58.944 -63.6121 -178.8258 -57.2807 -179.8369 64.9495 -58.0277 -176.6154 64.0542 -179.7636 61.6487 -57.6817 63.0891 -55.4985 -174.829 57.9352 -64.1019 176.5778 -63.2234 174.7394 55.4191 178.8893 56.8522 -62.4681 177.6732 -60.0243 55.9804 -59.7117 62.5908 178.5955 55.4974 177.7999 -66.1954 -176.3462 62.0602 -55.1698 61.5581 -60.0355 -177.2656 -54.9718 -176.5654 66.2046 -178.67 -57.6216 60.1233 -57.3504 63.698 -178.557 60.0791 -178.8725 -61.1276 60.2949 -179.9611 -60.2216 -61.1971 58.5469 178.2864 -178.0994 -58.3554 61.3842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 270 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 45 45 45 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= 58393 LenC2= 9090 LenP2D= 28468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.20D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00253 0.00335 0.00347 0.00356 0.00359 0.00375 0.00438 0.00490 0.00617 0.00761 0.00977 0.01348 0.02299 0.03299 0.03431 0.03442 0.03447 0.03459 0.03468 0.03548 0.03558 0.03866 0.04408 0.04577 0.04793 0.04793 0.04800 0.04808 0.04812 0.04822 0.04869 0.04939 0.05141 0.05194 0.05513 0.05540 0.05584 0.05627 0.05712 0.06320 0.06333 0.08197 0.08413 0.08430 0.08440 0.08452 0.08464 0.08478 0.08485 0.08712 0.09005 0.09064 0.09341 0.09702 0.10893 0.11649 0.11666 0.12106 0.12265 0.12278 0.12283 0.12294 0.12300 0.12309 0.12344 0.12973 0.13284 0.15344 0.15999 0.16005 0.16045 0.16341 0.18567 0.21304 0.21809 0.21854 0.21904 0.21912 0.21925 0.22006 0.22086 0.24182 0.25291 0.28442 0.29143 0.29168 0.29236 0.29303 0.29394 0.29454 0.29558 0.29673 0.29890 0.30976 0.31830 0.33829 0.33895 0.33911 0.33933 0.33963 0.33973 0.33982 0.34009 0.34014 0.34023 0.34027 0.34028 0.34033 0.34033 0.34039 0.34057 0.34067 0.34094 0.34109 0.34131 0.34142 0.34225 0.34261 0.34275 0.34278 0.34294 0.34319 0.34368 0.34911 0.36057 0.39107 0.39304 0.40231 RFO step: Lambda=-3.65541617D-09. 1 2 0.00034857 0.00000007 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.78276 2.78311 2.80637 2.80862 2.80985 2.91449 2.09457 2.12168 2.92134 2.09467 2.09327 2.92006 2.09860 2.09811 2.92052 2.09770 2.09790 2.92020 2.09815 2.09826 2.90553 2.08785 2.11824 2.90358 2.11731 2.09184 2.92083 2.09814 2.09791 2.92030 2.09818 2.09834 2.08389 2.10071 2.10058 2.08390 2.92162 2.09831 2.09810 2.91797 2.09618 2.09637 2.09109 2.08944 2.09099 1.90819 1.97698 1.94638 1.91678 1.98710 1.86801 1.94452 1.89081 1.90634 1.86176 1.95389 1.93021 1.89272 1.89923 1.91899 1.86685 1.97791 1.91211 1.90571 1.90520 1.90425 1.85459 1.97409 1.90724 1.90865 1.90674 1.90851 1.85480 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0.00013 0.00013 0.00013 0.00014 0.00014 0.00018 0.00017 0.00017 0.00018 0.00017 0.00017 0.00018 0.00017 0.00017 0.00005 0.00008 0.00008 0.00005 0.00008 0.00009 0.00006 0.00009 0.00010 0.00015 0.00013 0.00014 0.00012 0.00011 0.00011 0.00013 0.00012 0.00012 -0.00005 -0.00002 -0.00004 -0.00006 -0.00003 -0.00005 -0.00005 -0.00002 -0.00005 0.00001 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00006 -0.00002 -0.00002 -0.00004 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00012 0.00010 0.00011 0.00009 0.00007 0.00007 0.00009 0.00007 0.00007 -0.00009 -0.00006 -0.00006 -0.00007 -0.00005 -0.00004 -0.00008 -0.00005 -0.00005 0.00011 0.00011 0.00011 0.00008 0.00009 0.00008 0.00008 0.00009 0.00009 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 -0.00003 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00016 -0.00015 -0.00012 -0.00018 -0.00017 -0.00013 0.00009 0.00014 0.00015 0.00007 0.00012 0.00013 -0.00007 -0.00009 -0.00010 -0.00007 -0.00009 -0.00010 -0.00015 -0.00016 -0.00015 -0.00019 -0.00021 -0.00019 -0.00019 -0.00021 -0.00019 0.00001 0.00003 0.00003 0.00002 0.00004 0.00004 0.00001 0.00004 0.00004 0.00031 0.00029 0.00029 0.00029 0.00027 0.00027 0.00031 0.00029 0.00028 0.00013 0.00015 0.00016 0.00015 0.00017 0.00018 0.00015 0.00017 0.00018 0.00025 0.00022 0.00023 0.00023 0.00020 0.00021 0.00023 0.00021 0.00022 -0.00004 -0.00003 -0.00005 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 0.00004 0.00005 0.00001 0.00006 0.00008 0.00003 0.00007 0.00008 0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00012 0.00011 0.00010 0.00012 0.00012 0.00010 0.00011 0.00011 0.00009 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00021 0.00022 0.00021 0.00022 0.00023 0.00021 0.00020 0.00022 0.00020 2.78279 2.78316 2.80638 2.80862 2.80986 2.91449 2.09457 2.12165 2.92135 2.09467 2.09327 2.92005 2.09859 2.09811 2.92051 2.09769 2.09789 2.92020 2.09814 2.09826 2.90552 2.08784 2.11822 2.90356 2.11730 2.09184 2.92083 2.09813 2.09791 2.92030 2.09817 2.09834 2.08389 2.10069 2.10056 2.08390 2.92162 2.09830 2.09809 2.91797 2.09616 2.09636 2.09108 2.08944 2.09098 1.90819 1.97698 1.94641 1.91675 1.98705 1.86807 1.94452 1.89081 1.90633 1.86176 1.95391 1.93020 1.89271 1.89921 1.91898 1.86687 1.97792 1.91210 1.90570 1.90518 1.90428 1.85460 1.97408 1.90726 1.90864 1.90675 1.90851 1.85480 1.98113 1.90483 1.90732 1.90594 1.90671 1.85359 1.92174 1.90967 1.94152 1.90001 1.90570 1.88439 1.92357 1.94697 1.89947 1.90087 1.90916 1.88310 1.97618 1.90734 1.90821 1.90624 1.90782 1.85408 1.98057 1.90550 1.90687 1.90648 1.90652 1.85362 1.94533 1.84075 1.91317 1.94015 1.90864 1.91481 1.93933 1.91372 1.84189 1.91126 1.94176 1.91484 1.97744 1.90853 1.90877 1.90537 1.90586 1.85380 1.97273 1.90447 1.90467 1.91213 1.91187 1.85420 1.93694 1.94727 1.93657 1.88126 1.87761 1.88139 1.00929 3.11673 -1.10623 -1.01160 1.10366 -3.11835 1.17007 -3.02430 -0.99521 -2.94020 -0.85137 1.17772 -3.09815 -1.01058 1.06993 0.99610 3.08367 -1.11900 3.07389 -1.09543 0.98030 -1.00298 1.11090 -3.09656 2.97352 -1.18860 0.85330 0.89762 3.01868 -1.22261 -1.12393 0.99713 3.03903 3.10209 0.96980 -1.05464 0.96329 -1.16900 3.08975 -1.07606 3.07484 1.05039 3.09764 0.96948 -1.05414 -1.04941 3.10562 1.08200 0.97038 -1.15777 3.10179 3.13076 -1.02228 0.99780 -1.02398 1.10616 3.12625 0.99928 3.12942 -1.13368 3.11514 0.98615 -1.03641 0.98561 -1.14337 3.11725 -1.03475 3.11945 1.09689 -1.01228 -3.06044 1.10588 -3.10571 1.12931 -0.98755 1.12410 -0.92406 -3.04092 1.02125 -1.09546 3.06803 -1.11992 3.04656 0.92686 3.10898 0.99227 -1.12743 3.13431 -1.01793 1.00231 -1.01927 1.11167 3.13191 1.00245 3.13340 -1.12955 3.13015 1.00055 -1.02265 0.99974 -1.12985 3.13013 -1.02085 3.13275 1.10954 3.13732 -1.01374 1.00540 -1.01451 1.11761 3.13675 1.00531 3.13743 -1.12662 1.04450 -3.14035 -1.04210 -1.08332 1.01501 3.11326 -3.11079 -1.01246 1.08579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001679 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.201980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 12 13 3 8 9 4 17 18 5 19 20 6 21 22 7 23 24 10 25 26 12 27 28 13 29 30 11 31 32 14 33 34 35 36 37 38 15 39 40 16 41 42 43 44 45 1.4726 1.4728 1.4851 1.4863 1.4869 1.5423 1.1084 1.1227 1.5459 1.1085 1.1077 1.5452 1.1105 1.1103 1.5455 1.1101 1.1102 1.5453 1.1103 1.1104 1.5375 1.1048 1.1209 1.5365 1.1204 1.107 1.5456 1.1103 1.1102 1.5454 1.1103 1.1104 1.1027 1.1116 1.1116 1.1028 1.5461 1.1104 1.1103 1.5441 1.1093 1.1093 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 A82 A83 A84 A85 A86 A87 A88 12 3 3 8 2 2 2 4 4 17 3 3 3 5 5 19 4 4 4 6 6 21 5 5 5 7 7 23 6 6 6 10 10 25 2 2 2 12 12 27 2 2 2 13 13 29 7 7 7 11 11 31 10 10 10 14 14 33 1 1 1 8 8 35 1 1 1 9 9 37 11 11 11 15 15 39 14 14 14 16 16 41 15 15 15 43 43 44 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 8 9 9 4 17 18 17 18 18 5 19 20 19 20 20 6 21 22 21 22 22 7 23 24 23 24 24 10 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 11 31 32 31 32 32 14 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 43 44 45 44 45 45 109.3314 113.2728 111.5192 109.8233 113.8523 107.0293 111.4126 108.3356 109.2254 106.6709 111.9495 110.5926 108.4448 108.8178 109.9503 106.9627 113.3259 109.5559 109.1892 109.1598 109.1057 106.2602 113.1072 109.277 109.3576 109.248 109.3498 106.2722 113.5101 109.1383 109.2811 109.2014 109.2482 106.2029 110.1076 109.4142 111.2417 108.8609 109.1908 107.9681 110.2133 111.554 108.8306 108.9116 109.3859 107.8946 113.2254 109.282 109.3335 109.2194 109.3104 106.2311 113.4779 109.1776 109.2554 109.2329 109.2362 106.2041 111.4602 105.4675 109.6169 111.1608 109.3562 109.7112 111.1164 109.6488 105.534 109.5057 111.2526 109.712 113.2997 109.3499 109.3649 109.1697 109.1976 106.214 113.0299 109.1175 109.1294 109.5576 109.5415 106.2369 110.9776 111.57 110.9586 107.7884 107.5789 107.7957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 13 13 13 12 12 12 8 8 8 9 9 9 3 3 3 9 9 9 3 3 3 8 8 8 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 2 2 2 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 11 11 11 39 39 39 40 40 40 14 14 14 41 41 41 42 42 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 12 13 13 13 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 8 35 36 9 37 38 4 17 18 4 17 18 12 27 28 12 27 28 13 29 30 13 29 30 5 19 20 5 19 20 5 19 20 6 21 22 6 21 22 6 21 22 7 23 24 7 23 24 7 23 24 10 25 26 10 25 26 10 25 26 11 31 32 11 31 32 11 31 32 1 35 36 1 35 36 1 35 36 1 37 38 1 37 38 1 37 38 14 33 34 14 33 34 14 33 34 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 43 44 45 43 44 45 43 44 57.8282 178.5741 -63.3824 -57.9602 63.235 -178.6677 67.0494 -173.2706 -57.0144 -168.4506 -48.7705 67.4856 -177.5164 -57.9103 61.2938 57.0683 176.6744 -64.1215 176.1248 -62.7585 56.1726 -57.4621 63.6547 -177.4143 170.379 -68.0924 48.8989 51.4407 172.9694 -70.0393 -64.3853 57.1433 174.1346 177.7361 55.5637 -60.4283 55.1916 -66.9808 177.0272 -61.6548 176.1729 60.1808 177.4637 55.5305 -60.4143 -60.1437 177.9231 61.9784 55.5814 -66.3518 177.7034 179.3724 -58.5809 57.1609 -58.6781 63.3686 179.1103 57.246 179.2927 -64.9655 178.47 56.4896 -59.3952 56.4584 -65.5221 178.5931 -59.3002 178.7194 62.8345 -57.997 -175.3484 63.3653 -177.9388 64.7099 -56.5764 64.4109 -52.9404 -174.2267 58.5112 -62.768 175.7848 -64.1705 174.5503 53.1032 178.1273 56.8481 -64.5991 179.5856 -58.3203 57.4305 -58.3989 63.6951 179.4459 57.438 179.532 -64.7171 179.3375 57.3209 -58.5991 57.2742 -64.7424 179.3376 -58.4967 179.4867 63.5667 179.7569 -58.0806 57.6063 -58.126 64.0365 179.7234 57.6002 179.7627 -64.5504 59.8335 -179.9414 -59.7199 -62.0823 58.1429 178.3644 -178.2471 -58.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.846271 0.000000 4.196872 1.461475 0.000000 5.223505 2.479634 1.530557 0.000000 6.610391 3.847843 2.553693 1.532575 0.000000 7.751327 5.038802 3.925683 2.559393 1.532667 0.000000 9.117285 6.368324 5.109549 3.927941 2.557807 1.530568 0.000000 2.426028 1.469438 2.412512 3.087569 4.440904 5.493400 6.862116 0.000000 2.426322 1.469582 2.412546 3.756949 4.945676 6.266802 7.486205 2.408136 0.000000 10.298764 7.596420 6.446493 5.117602 3.929867 2.558662 1.532468 8.004987 8.799704 0.000000 11.674908 8.943065 7.704673 6.479778 5.153019 3.952208 2.595608 9.380747 10.074906 1.531906 0.000000 1.428030 2.451279 3.758923 4.431263 5.873847 6.839135 8.267359 1.526044 2.826758 9.336133 10.758628 0.000000 1.428197 2.451740 3.759166 4.910565 6.255579 7.460626 8.780600 2.826923 1.525977 10.010599 11.355334 2.351330 0.000000 12.841215 10.155360 8.998912 7.676265 6.465445 5.117298 3.953218 10.524525 11.355324 2.560304 1.529984 11.839279 12.566968 0.000000 14.165340 11.454478 10.226784 8.983248 7.673909 6.435972 5.117979 11.844114 12.599017 3.906566 2.524495 13.204273 13.870138 1.529365 0.000000 15.349618 12.675232 11.510685 10.195847 8.969078 7.636770 6.434202 13.017423 13.871651 5.080314 3.878089 14.324392 15.087386 2.520705 1.520488 0.000000 4.732792 2.101265 1.098264 2.125637 2.762844 4.168174 5.182562 3.351205 2.527975 6.571169 7.738093 4.538929 3.984762 9.084884 10.253747 11.576360 0.000000 4.404960 2.124756 1.097787 2.174706 2.770984 4.224030 5.238713 2.594005 2.806884 6.644145 7.803600 4.034962 4.171670 9.150763 10.298937 11.629116 1.757532 0.000000 5.139638 2.739519 2.176083 1.095503 2.138104 2.773895 4.211480 2.799400 4.164911 5.234432 6.651950 4.113010 5.119187 7.741046 9.091811 10.233714 3.051243 2.566984 0.000000 5.417332 2.722284 2.157324 1.097586 2.158009 2.766336 4.182344 3.530028 3.948053 5.203041 6.617904 4.631148 4.950376 7.719687 9.084023 10.227089 2.448235 3.073234 1.759904 0.000000 6.731390 4.143935 2.798365 2.160084 1.096875 2.159046 2.808229 4.511820 5.169352 4.227516 5.295428 6.021917 6.517710 6.658095 7.762290 9.104555 3.137193 2.567341 2.475762 3.062769 0.000000 6.941236 4.123513 2.759274 2.155678 1.097047 2.155516 2.757992 4.995886 4.978479 4.197717 5.254623 6.390173 6.377221 6.643587 7.758075 9.107586 2.515382 3.039509 3.045034 2.515105 1.761566 0.000000 7.843952 5.128067 4.182258 2.761221 2.157939 1.097002 2.153692 5.718108 6.348714 2.786187 4.230440 6.931611 7.448880 5.236377 6.628454 7.729782 4.318081 4.725039 3.072044 2.514069 3.061567 2.519722 0.000000 7.713098 5.191376 4.237778 2.807762 2.156965 1.096939 2.158459 5.355511 6.537309 2.782608 4.220941 6.656353 7.618162 5.205786 6.576185 7.676957 4.724759 4.453296 2.573806 3.114988 2.485990 3.058433 1.761305 0.000000 9.343598 6.523626 5.208182 4.199597 2.789650 2.158098 1.096852 7.221969 7.493982 2.155616 2.834711 8.624717 8.848782 4.264327 5.276536 6.650654 5.047112 5.388979 4.727272 4.354508 3.151341 2.538279 2.497464 3.062668 0.000000 9.230097 6.568688 5.245625 4.226109 2.780237 2.156184 1.096820 6.934908 7.647863 2.155503 2.822122 8.402953 8.986946 4.232650 5.214366 6.595156 5.390356 5.142870 4.418079 4.725312 2.582772 3.062336 3.057975 2.508108 1.761050 0.000000 3.350959 2.129912 2.695248 2.791707 4.115360 4.924226 6.338321 1.094151 3.374153 7.349351 8.763593 2.133119 3.807774 9.816981 11.172354 12.281676 3.743856 2.916220 2.151549 3.237315 4.210942 4.862406 5.155958 4.611514 6.834849 6.432540 0.000000 2.701067 2.118152 2.664347 3.533808 4.646531 5.813927 7.052865 1.097990 2.693493 8.274591 9.564758 2.153235 3.246682 10.769023 12.015202 13.239430 3.586645 2.373859 3.255206 4.214441 4.461114 5.192228 6.217592 5.664681 7.419617 6.957430 1.773656 0.000000 2.706718 2.116607 2.659787 4.151262 5.145912 6.574738 7.681337 2.694356 1.097891 9.072437 10.269521 3.250425 2.156802 11.610999 12.785801 14.110173 2.789859 2.609645 4.526531 4.581217 5.146869 5.168998 6.821554 6.833333 7.690155 7.692233 3.711269 2.513054 0.000000 3.359968 2.118140 2.677300 3.960499 5.005403 6.321411 7.455902 3.367735 1.096010 8.780610 10.004999 3.808129 2.145274 11.305830 12.518120 13.805728 2.328042 3.229904 4.601485 3.976197 5.358452 4.810099 6.299415 6.759088 7.310121 7.702629 4.220767 3.706843 1.776054 0.000000 10.365244 7.652745 6.603141 5.217931 4.210407 2.779528 2.152477 8.157088 8.855649 1.097526 2.150544 9.400154 9.998903 2.790728 4.217673 5.220214 6.665283 6.970918 5.394041 5.069702 4.749762 4.394252 2.556153 3.099660 2.495016 3.055885 7.502326 8.559607 9.250568 8.762688 0.000000 10.246156 7.675080 6.618886 5.223350 4.192345 2.763069 2.148694 7.887414 8.971437 1.097470 2.149530 9.179139 10.104913 2.756848 4.157555 5.165136 6.916498 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0.90772 0.04524 0.16826 0.18636 1.17427 0.81419 0.72533 0.60230 0.86737 0.89701 0.90889 0.04606 0.16672 0.18458 1.17433 0.81415 0.74502 0.59686 0.80414 0.85216 0.96421 0.07813 0.12082 0.19132 1.17433 0.81414 0.74495 0.59479 0.92570 0.79818 0.89646 0.14984 0.08792 0.14876 1.17427 0.81421 0.72667 0.59570 0.86808 0.89740 0.90695 0.04023 0.16069 0.17819 1.17426 0.81426 0.72626 0.58816 0.86426 0.90179 0.90850 0.05038 0.16124 0.17920 1.17422 0.81433 0.72670 0.66902 0.89653 0.90989 0.91611 0.17388 0.20425 0.21889 0.52034 0.26935 0.52109 0.28940 0.52151 0.27434 0.51650 0.26742 0.51932 0.28270 0.51939 0.28819 0.51906 0.28244 0.51926 0.28305 0.51931 0.28196 0.51933 0.28353 0.51965 0.26854 0.51785 0.28888 0.51855 0.28909 0.51857 0.26459 0.51940 0.28437 0.51930 0.28767 0.51934 0.28276 0.51915 0.28864 0.52032 0.26400 0.51863 0.28570 0.51861 0.28650 0.52025 0.26427 0.51891 0.28601 0.51891 0.28756 0.51958 0.27923 0.51957 0.27887 0.51570 0.27218 0.51634 0.26657 0.51575 0.27255 1.6510 0.6133 0.1046 1.7643 -122.7086 -98.2487 -102.6144 -4.3731 2.6111 -1.8971 -14.8513 9.6085 5.2428 -4.3731 2.6111 -1.8971 85.1269 -4.9151 -1.3999 -42.5563 48.3706 -24.0854 -17.5794 -0.3204 -0.9880 -0.7209 -17582.5699 -511.8128 -257.5106 -224.3128 279.4000 53.0138 -18.7991 5.4370 -4.1505 -2626.3447 -2667.4000 -137.0086 -45.0746 5.3786 13.3800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914202 0.000000 4.314195 1.485068 0.000000 5.327160 2.537015 1.542283 0.000000 6.750982 3.891389 2.559465 1.545907 0.000000 7.889739 5.115105 3.948688 2.582497 1.545229 0.000000 9.278962 6.440031 5.138250 3.963148 2.578887 1.545473 0.000000 2.487812 1.486256 2.481641 3.101629 4.557199 5.564697 6.989863 0.000000 2.482006 1.486911 2.456887 3.843302 4.989283 6.359629 7.558252 2.432843 0.000000 10.466809 7.696996 6.492609 5.167181 3.964761 2.584923 1.545303 8.111361 8.912381 0.000000 11.833025 9.008204 7.718888 6.509298 5.159657 3.966180 2.580840 9.506254 10.132695 1.545635 0.000000 1.472575 2.478751 3.827510 4.467103 5.978266 6.922708 8.390771 1.537541 2.862018 9.453510 10.885792 0.000000 1.472758 2.480024 3.811725 5.002765 6.308120 7.566401 8.861669 2.867899 1.536506 10.138050 11.427458 2.402779 0.000000 13.047606 10.279098 9.058244 7.751417 6.510736 5.169461 3.965852 10.678994 11.476884 2.584627 1.545357 12.009464 12.712535 0.000000 14.399146 11.583845 10.301018 9.077338 7.741917 6.513776 5.163165 12.053099 12.710726 3.967318 2.582338 13.416651 14.000165 1.546054 0.000000 15.622332 12.854628 11.625049 10.328410 9.071385 7.746684 6.506617 13.246367 14.041175 5.161918 3.961442 14.568282 15.282519 2.577301 1.544124 0.000000 4.830748 2.097165 1.108399 2.163960 2.716106 4.187848 5.173438 3.406827 2.578889 6.606414 7.708575 4.575105 4.003845 9.111845 10.266667 11.644186 0.000000 4.563928 2.164121 1.122745 2.186222 2.839851 4.255106 5.305374 2.750279 2.802523 6.697719 7.847775 4.185518 4.221268 9.219128 10.410640 11.761748 1.789722 0.000000 5.318471 2.878238 2.193142 1.108452 2.173465 2.782315 4.242351 2.875786 4.281188 5.264586 6.684159 4.263051 5.300921 7.817196 9.205754 10.378969 3.090768 2.511068 0.000000 5.381142 2.699805 2.164881 1.107713 2.187562 2.850344 4.268370 3.354008 4.034387 5.320893 6.706375 4.459763 4.982645 7.862237 9.224624 10.416483 2.545655 3.092427 1.781051 0.000000 6.948490 4.204327 2.769296 2.184584 1.110530 2.178858 2.822730 4.760348 5.155502 4.257139 5.295768 6.267489 6.568349 6.698785 7.840029 9.212740 2.981159 2.590538 2.552186 3.102158 0.000000 7.040023 4.128202 2.802162 2.179643 1.110273 2.177964 2.785931 5.087522 5.020451 4.238759 5.248927 6.425988 6.371435 6.668182 7.788468 9.174807 2.498114 3.219942 3.089227 2.517230 1.776642 0.000000 7.926998 5.203791 4.241725 2.792673 2.180025 1.110055 2.179864 5.693170 6.498503 2.819984 4.251138 6.903213 7.569884 5.291308 6.689563 7.827487 4.429986 4.792138 3.064205 2.608466 3.094551 2.548091 0.000000 7.890135 5.300927 4.244173 2.832185 2.181149 1.110162 2.181263 5.450853 6.631702 2.810456 4.261388 6.808126 7.772652 5.290543 6.703871 7.832197 4.730971 4.410813 2.576537 3.218768 2.520506 3.094605 1.776314 0.000000 9.471497 6.569033 5.254390 4.237526 2.809937 2.178617 1.110292 7.329612 7.564939 2.179286 2.796677 8.693268 8.887315 4.245850 5.265227 6.675110 5.054933 5.518407 4.764481 4.422388 3.163122 2.558092 2.527963 3.095289 0.000000 9.434916 6.639074 5.246416 4.258847 2.801062 2.180514 1.110353 7.139144 7.669311 2.179938 2.819711 8.615309 9.052497 4.257173 5.291883 6.692013 5.307561 5.178412 4.465684 4.806003 2.588327 3.088860 3.095610 2.542574 1.775850 0.000000 3.428836 2.126328 2.718719 2.737620 4.207405 4.952753 6.442670 1.104842 3.392882 7.421167 8.874532 2.164028 3.854016 9.952858 11.376167 12.499429 3.740754 3.068248 2.215279 2.917248 4.511310 4.894832 5.020110 4.704182 6.892145 6.665010 0.000000 2.778936 2.161621 2.780212 3.545177 4.813361 5.882972 7.216113 1.120925 2.741571 8.379346 9.717379 2.180267 3.311479 10.921536 12.254970 13.473851 3.735970 2.575184 3.205114 4.078760 4.756060 5.415804 6.203083 5.678469 7.620687 7.194601 1.800344 0.000000 2.765516 2.165726 2.765176 4.252181 5.256181 6.689609 7.808027 2.742247 1.120434 9.208863 10.374862 3.299884 2.175354 11.755658 12.948285 14.309188 2.961091 2.643522 4.579550 4.691729 5.183218 5.358571 6.998073 6.888240 7.869734 7.760072 3.760407 2.574024 0.000000 3.431087 2.121033 2.664930 4.042483 4.971402 6.388913 7.459403 3.390216 1.106956 8.860408 9.991107 3.853566 2.171478 11.377003 12.542872 13.910512 2.301827 3.134610 4.720580 4.142439 5.195048 4.756509 6.488239 6.836623 7.304651 7.603496 4.225377 3.754360 1.800809 0.000000 10.487683 7.751934 6.672747 5.268937 4.250888 2.803536 2.180327 8.189604 9.011327 1.110286 2.179806 9.428355 10.138258 2.817008 4.254508 5.282342 6.766240 7.048097 5.405413 5.189508 4.789013 4.447419 2.581982 3.113000 2.544073 3.095652 7.452139 8.596230 9.434288 8.935930 0.000000 10.481193 7.834553 6.685268 5.309619 4.260107 2.826968 2.180905 8.047529 9.118598 1.110166 2.180896 9.386561 10.306190 2.810892 4.257922 5.279322 6.970743 6.801292 5.173022 5.546219 4.440184 4.780720 3.166540 2.597117 3.095516 2.527221 7.274129 8.246619 9.360398 9.197779 1.776023 0.000000 11.972435 9.090064 7.789062 6.669957 5.273590 4.245233 2.810935 9.747618 10.128485 2.179281 1.110309 11.107070 11.435534 2.179755 2.805255 4.247632 7.622709 7.989637 7.017236 6.791064 5.485390 5.126576 4.424957 4.786866 2.568573 3.153374 9.193573 10.013375 10.415162 9.867304 2.530613 3.095442 0.000000 11.962665 9.155701 7.793618 6.697953 5.274858 4.257767 2.805222 9.625222 10.217653 2.180355 1.110395 11.069004 11.579358 2.179861 2.814913 4.251498 7.797184 7.765669 6.837335 7.064526 5.175667 5.410337 4.788877 4.468017 3.106927 2.587354 9.048026 9.710825 10.341063 10.097680 3.095500 2.540079 1.775911 0.000000 2.061717 3.442716 4.660081 5.167781 6.661151 7.496430 8.981363 2.191848 3.844413 9.963005 11.421319 1.102746 3.330976 12.482014 13.916294 15.016613 5.511774 4.865940 4.752644 5.227292 6.879015 7.230758 7.512488 7.230640 9.390079 9.165079 2.547329 2.484935 4.085097 4.886241 9.960977 9.781238 11.732014 11.578036 0.000000 2.122124 2.752643 4.121417 4.549864 6.089886 6.914532 8.413271 2.175498 3.276549 9.398083 10.857437 1.111648 2.677351 11.925264 13.356407 14.464819 4.765137 4.724840 4.432077 4.268195 6.562270 6.466152 6.717054 6.865112 8.662016 8.776338 2.471224 3.098903 3.990428 4.073153 9.243146 9.381969 11.035097 11.149834 1.810726 0.000000 2.122635 2.751371 4.103802 5.087880 6.419994 7.573186 8.892831 3.277709 2.176471 10.101961 11.412304 2.676595 1.111579 12.649234 13.955500 15.200528 4.201099 4.755116 5.460372 4.823363 6.855350 6.407730 7.415757 7.844711 8.859316 9.214736 4.067165 3.996846 3.096622 2.483467 9.982729 10.323517 11.371873 11.667573 3.664406 2.468185 0.000000 2.062760 3.444714 4.638434 5.949010 7.163216 8.494788 9.724883 3.852216 2.192097 11.055175 12.293724 3.331540 1.102755 13.621689 14.867643 16.186098 4.689986 4.919475 6.291309 5.981080 7.344328 7.147866 8.541060 8.738202 9.696111 9.860368 4.888651 4.100761 2.481703 2.555938 11.090189 11.254860 12.260279 12.403276 4.112415 3.664673 1.810686 0.000000 13.064423 10.321582 9.190210 7.820110 6.690765 5.281825 4.255593 10.737350 11.556591 2.810617 2.181321 11.988262 12.714795 1.110376 2.179595 2.805228 9.232564 9.478248 7.910639 7.774740 7.050416 6.807593 5.168181 5.453278 4.450442 4.792680 9.973361 11.087274 11.935544 11.440332 2.586403 3.125645 2.540320 3.096392 12.477538 11.802303 12.556612 13.652968 0.000000 13.066459 10.389289 9.202607 7.854053 6.699670 5.301861 4.258090 10.637806 11.643392 2.820785 2.181435 11.965212 12.853979 1.110267 2.179875 2.801493 9.384066 9.297955 7.763158 8.025608 6.818684 7.029681 5.494331 5.187896 4.784769 4.444606 9.851976 10.825575 11.878811 11.646995 3.152798 2.590918 3.096318 2.532585 12.345854 11.922422 12.835149 13.790456 1.775977 0.000000 14.506593 11.640803 10.347984 9.186558 7.813046 6.681020 5.277665 12.237273 12.701262 4.248869 2.809506 13.588850 13.999681 2.178082 1.109250 2.182086 10.197039 10.513600 9.443562 9.278267 7.965946 7.701545 6.792999 7.043287 5.143663 5.475469 11.619114 12.484981 12.975565 12.438631 4.435879 4.785971 2.575139 3.141016 14.164407 13.492307 13.914478 14.833406 2.531172 3.093335 0.000000 14.505442 11.697507 10.355203 9.212366 7.816914 6.694077 5.275956 12.147376 12.776344 4.253491 2.806019 13.566128 14.122640 2.178310 1.109349 2.181953 10.329995 10.347363 9.317985 9.486703 7.757437 7.894043 7.042095 6.838024 5.430804 5.169126 11.513011 12.250358 12.919236 12.624560 4.787093 4.454503 3.119853 2.581775 14.046580 13.595344 14.162961 14.956143 3.093371 2.535266 1.774608 0.000000 15.679133 12.930558 11.769069 10.422062 9.241839 7.863899 6.726404 13.336354 14.147339 5.319863 4.286046 14.594223 15.326186 2.844658 2.198226 1.106557 11.778416 12.005977 10.492308 10.393143 9.510375 9.315381 7.787568 7.985550 6.844031 7.081444 12.559208 13.650778 14.497657 14.002153 5.206103 5.495127 4.475604 4.817491 15.056584 14.407270 15.165468 16.253626 2.619818 3.163224 2.547997 3.108397 0.000000 16.564719 13.765683 12.498240 11.250476 9.938852 8.675575 7.360497 14.201862 14.908727 6.101538 4.781212 15.546869 16.184033 3.540926 2.205041 1.105686 12.466578 12.605483 11.340234 11.362972 10.032551 9.983459 8.792226 8.804541 7.448784 7.472715 13.486814 14.405070 15.151277 14.737508 6.269733 6.270646 4.934422 4.941352 16.015014 15.460325 16.115469 17.061225 3.821529 3.818495 2.531150 2.530190 1.787338 0.000000 15.676421 12.980393 11.773995 10.443395 9.243706 7.873512 6.723710 13.251733 14.213742 5.322062 4.282605 14.571215 15.437737 2.843458 2.197944 1.106503 11.893076 11.858362 10.377053 10.579170 9.334002 9.474850 8.005487 7.802288 7.062560 6.844652 12.458757 13.433567 14.445539 14.167231 5.508629 5.205437 4.810862 4.469884 14.943324 14.502648 15.393609 16.364923 3.167905 2.614539 3.108264 2.548261 1.785610 1.787378 0.000000 2.7437953 0.0844964 0.0829958 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= 202 202 202 202 202 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 58393 LenC2= 9036 LenP2D= 28254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.25D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 202 202 202 202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.482121600329 -679.619639305541 -0.137517705212 -679.884474639335 -0.264835333794 -679.884292252179 0.000182387157 -679.889392331454 -0.005100079275 -679.889443580868 -0.000051249414 -679.889453002772 -0.000009421905 -679.889524191303 -0.000071188530 -679.889524276419 -0.000000085117 -679.889524368086 -0.000000091667 -679.889524391441 -0.000000023355 -679.889524393984 -0.000000002543 -679.889524394007 -0.000000000024 -679.889524394018 -0.000000000010 -679.889524394 14 6.772129238076e+02 -3.711494994234e+03 1.288817934077e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 402653184 MDV= 117565101 LenX= 117565101 LenY= 117517136 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.49542346e-01 2.41276096e-01 4.11434682e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029008774 -0.005660312 0.014725693 0.003633326 0.001462796 -0.006708532 0.012736525 0.000682763 -0.012686057 0.005591074 -0.000211876 0.002922331 -0.000629552 -0.000459326 -0.001795544 -0.000622225 0.002492475 0.001210537 0.003716626 -0.000427068 0.000193540 -0.003863774 -0.007583636 -0.010939403 -0.003777885 -0.002083467 -0.010225998 -0.000770159 -0.001913184 -0.001784230 -0.007531571 -0.001360713 -0.000097548 0.008947116 -0.010884873 0.004959912 -0.000204037 0.015255066 -0.002265426 -0.003179603 0.007332628 0.005515886 -0.000048103 -0.004051836 -0.004363457 0.006514962 0.000907902 0.001389409 -0.002640496 0.006277209 -0.002561495 0.000903580 -0.000021267 0.014835592 -0.001915977 -0.008189698 0.001304654 -0.002402341 0.000228529 -0.005907373 0.000531764 0.000692027 0.008483569 0.000980277 0.008641746 -0.001059463 -0.000504682 -0.000854363 -0.008281959 0.000040937 -0.008325176 0.001362571 -0.000302379 0.008473855 -0.001358799 0.000080064 0.001127842 0.008644755 0.007444285 -0.001942777 -0.001401635 -0.002461190 0.000946884 0.014108825 -0.005098677 0.005172055 0.012546466 0.004324626 0.004853286 -0.003453016 -0.000533358 -0.001053800 -0.008548808 -0.000385298 -0.008568181 0.001425789 0.001426962 0.008176535 -0.001573727 0.001008849 0.001043464 0.008453424 -0.004146526 -0.003335607 0.004391102 0.005567361 -0.001529282 -0.009710132 0.005239707 -0.000417724 -0.010031314 -0.006018183 0.001861389 0.002734899 0.000863568 -0.000709076 -0.008019547 -0.000573867 -0.007986549 0.001364874 -0.000768449 0.008034785 -0.000728664 -0.001590063 0.000882142 0.007799489 0.000967256 -0.000455013 -0.007216758 0.008124352 0.000829260 0.001358688 0.000333955 -0.007349836 0.000986882 0.029008774 0.006085701 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -679.900033820915 -679.900059525920 -0.000025705005 -679.900059517888 0.000000008032 -679.900059568668 -0.000000050780 -679.900059571146 -0.000000002478 -679.900059571695 -0.000000000549 -679.900059571692 0.000000000003 -679.900059572 7 6.762008859844e+02 -3.683468855600e+03 1.275464475406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339704. IVT= 163828 IEndB= 163828 NGot= 402653184 MDV= 117565101 LenX= 117565101 LenY= 117517136 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.752962 -13.988408 -9.934109 -9.933987 -9.916974 -9.916014 -9.915224 -9.888669 -9.887579 -9.885981 -9.885395 -9.884676 -9.883862 -9.883267 -9.882830 -9.877196 -0.926293 -0.834177 -0.729564 -0.715004 -0.693549 -0.691028 -0.662019 -0.631722 -0.600898 -0.581124 -0.564946 -0.532016 -0.514441 -0.508487 -0.506084 -0.496610 -0.441194 -0.429815 -0.419941 -0.415045 -0.409654 -0.405671 -0.395226 -0.378726 -0.376611 -0.368174 -0.360476 -0.360237 -0.346849 -0.340599 -0.337367 -0.331487 -0.318136 -0.312275 -0.309970 -0.301703 -0.297272 -0.290247 -0.285734 -0.281077 -0.276619 -0.274647 -0.271661 -0.269271 -0.255430 -0.249276 -0.197342 -0.164570 0.056740 0.082177 0.084820 0.085350 0.091512 0.096262 0.100068 0.109545 0.110206 0.118416 0.123437 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1.175238 1.179824 1.183602 1.191709 1.201147 1.216233 1.245159 1.260564 1.307314 1.322743 1.381368 1.453259 1.490605 1.533976 1.587990 1.712536 22.466727 22.503138 22.545443 22.557388 22.576440 22.598500 22.613350 22.633284 22.654468 22.656123 22.672038 22.686613 22.692929 22.695158 31.548416 41.528397 29.118355 22.049348 15.958458 15.958458 15.957415 15.957359 15.958317 15.958211 15.957372 15.958131 15.958938 15.958129 15.958158 15.958198 15.958186 15.957730 2.393021 1.817357 1.319356 1.341842 1.474575 1.403034 1.436475 1.509766 1.524203 1.535372 1.519448 1.482200 1.205520 1.281624 1.220059 1.313489 1.170235 0.865393 0.980575 1.285931 1.010969 1.206321 1.018521 1.042740 1.053544 1.241910 1.239753 1.093370 1.189628 1.217861 1.316661 1.175355 1.244531 1.137005 1.156940 1.275979 1.358788 1.239854 1.252051 1.194050 1.090176 1.169802 1.032013 1.007524 1.686089 1.889025 2.231353 1.668396 1.937442 0.967529 1.108652 1.001855 0.953037 1.040177 1.258012 1.223141 1.298938 1.116312 1.168462 1.491150 1.167204 1.188120 1.170381 0.879380 1.244390 1.268405 1.012958 1.217580 1.477401 1.183397 1.289931 1.349224 1.271835 0.857750 1.275217 1.023665 1.326979 1.126846 1.196796 1.235325 1.350513 1.173844 1.502207 1.267880 1.338506 1.342862 1.408666 1.373934 1.584743 1.526907 1.567261 1.368585 1.458900 1.753596 1.298541 1.416642 1.531310 1.126758 1.379734 1.037026 1.390409 1.554432 1.943062 1.816612 1.921226 1.510575 1.719692 1.574725 1.631311 1.500789 1.870246 2.100758 1.539559 1.740310 1.660374 2.411340 2.354145 2.036010 1.761113 2.253384 1.972471 1.927846 2.327951 2.381328 1.687389 2.657489 2.753295 2.060341 1.440699 2.107389 1.341843 1.873422 2.010706 1.775927 2.247712 2.212351 2.275871 2.406384 2.950944 2.885268 2.739065 2.840514 2.926244 2.827431 3.066401 2.949178 3.061230 3.040893 2.689192 3.054653 2.616545 3.046888 3.076777 3.092047 2.678779 2.978305 2.935192 2.653127 2.527445 2.693583 2.587633 2.655377 2.592040 2.575912 2.655893 2.715361 2.671289 2.617670 2.605009 2.612603 2.567535 2.592156 2.565524 2.711611 2.620482 2.641952 2.660780 2.679428 2.769167 2.830963 2.889846 2.986635 2.981253 3.190725 3.292638 5.169693 57.406526 57.413608 57.416280 57.412708 57.411678 57.396490 57.395388 57.401682 57.393564 57.389850 57.383091 57.377868 57.373204 57.372387 80.072196 105.847472 6.762008859844D+02 PT2716.400S 2017-08-21T11:09:01.000+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 40 41 42 43 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.223813 -0.059509 -0.382258 -0.404327 -0.386609 -0.388613 -0.398279 -0.355513 -0.365682 -0.388111 -0.386720 -0.341139 -0.335056 -0.362396 -0.368305 -0.703815 0.210319 0.189506 0.204147 0.216090 0.197976 0.192418 0.198500 0.197693 0.198729 0.197141 0.211809 0.193265 0.192359 0.216835 0.196232 0.193036 0.197896 0.192220 0.215676 0.195678 0.194886 0.215471 0.195079 0.193534 0.201181 0.201555 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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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85935 0.95003 0.90136 1.13485 0.96375 1.30194 0.37212 0.17372 0.45761 1.15943 0.83085 0.83233 0.76128 0.89857 0.89448 1.20812 0.06606 0.03858 0.39431 1.17436 0.81416 0.73236 0.62554 0.81172 0.90596 0.90323 0.02124 0.15257 0.21104 1.17429 0.81419 0.72372 0.61965 0.85632 0.88887 0.91445 0.05779 0.15705 0.19671 1.17430 0.81422 0.72249 0.62402 0.85763 0.88645 0.90765 0.05052 0.15823 0.18094 1.17431 0.81421 0.72354 0.61960 0.85856 0.88460 0.90802 0.04996 0.15444 0.19933 1.17431 0.81421 0.72353 0.61879 0.85925 0.88451 0.90726 0.04907 0.15587 0.19537 1.17432 0.81420 0.73315 0.61139 0.90596 0.82619 0.90657 0.09391 0.09416 0.17472 1.17433 0.81418 0.73362 0.60591 0.84059 0.87071 0.92321 0.05231 0.14104 0.18778 1.17431 0.81421 0.72355 0.61887 0.85913 0.88393 0.90788 0.04928 0.15500 0.19715 1.17431 0.81422 0.72389 0.61766 0.85948 0.88360 0.90780 0.04710 0.15295 0.19092 1.17441 0.81414 0.74388 0.61753 0.79774 0.84599 0.94228 0.07945 0.13170 0.17993 1.17441 0.81414 0.74394 0.61533 0.91310 0.75414 0.91871 0.14302 0.07887 0.16458 1.17432 0.81423 0.72486 0.61193 0.85858 0.88280 0.90771 0.03972 0.14977 0.19002 1.17431 0.81428 0.72450 0.60693 0.85299 0.88517 0.91034 0.04972 0.14980 0.18835 1.17427 0.81436 0.72497 0.68416 0.88581 0.90016 0.91247 0.17245 0.20119 0.22678 0.51603 0.27854 0.51100 0.31180 0.51579 0.28242 0.51152 0.27701 0.51351 0.29531 0.51381 0.29459 0.51379 0.29121 0.51384 0.29260 0.51383 0.29359 0.51388 0.29305 0.51537 0.27243 0.50889 0.30524 0.50926 0.30275 0.51395 0.27686 0.51376 0.29409 0.51383 0.29351 0.51368 0.29714 0.51368 0.29681 0.51599 0.27128 0.51205 0.29635 0.51212 0.29604 0.51601 0.27199 0.51353 0.29877 0.51357 0.29855 0.51422 0.29094 0.51419 0.29118 0.51094 0.27934 0.51142 0.27353 0.51097 0.27937 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247152 -0.084012 -0.352185 -0.403047 -0.376453 -0.386579 -0.382167 -0.334575 -0.343683 -0.383311 -0.371925 -0.327038 -0.320231 -0.353949 -0.356389 -0.696613 0.205431 0.177199 0.201783 0.211471 0.191189 0.191607 0.195001 0.193564 0.192580 0.193072 0.212202 0.185875 0.187989 0.209192 0.192155 0.192661 0.189176 0.189507 0.212730 0.191597 0.191843 0.211999 0.187706 0.187880 0.194844 0.194629 0.209715 0.215054 0.209662 0.00000 7.70149333e-01 2.31320300e-01 7.61137151e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9575 0.5880 0.1935 2.0531 -125.7442 -98.5325 -102.6794 -4.7656 1.1989 -0.8737 -16.7589 10.4529 6.3060 -4.7656 1.1989 -0.8737 118.1668 -4.1556 -0.2905 -45.1531 49.3658 -12.6256 -15.1106 -1.0584 -0.9684 -1.9590 -18208.2283 -532.0549 -244.0764 -271.6419 146.6225 56.0061 -34.6038 -5.6029 -16.9725 -2691.2138 -2743.5771 -136.4369 -31.7300 4.4106 12.1820 0 -679.9000596 7.693E-9 4.623E-6 -12.459801,7.7714496,4.6883514,-3.5431114,0.8913849,-0.6495512 C01 [X(C14H29N1O1)] 0.7701493 0.2313203 0.0761137 @ -0.000006276 -0.000005640 0.000008188 -0.000000308 0.000000144 0.000004293 -0.000008969 0.000003251 0.000001120 -0.000004460 -0.000001712 -0.000002199 0.000006274 0.000001362 -0.000002646 0.000002013 -0.000001934 0.000000657 -0.000007890 0.000001135 -0.000001867 0.000005332 0.000003972 0.000000530 -0.000004341 -0.000004993 -0.000004390 0.000000810 0.000003093 0.000002032 0.000003450 0.000002375 -0.000000504 0.000012266 -0.000008875 -0.000001875 0.000008043 0.000017438 -0.000015408 0.000000371 -0.000008168 -0.000000456 -0.000002954 0.000008142 0.000006137 0.000001356 -0.000002823 -0.000000242 0.000006019 -0.000000241 -0.000002748 -0.000000072 0.000002972 -0.000012716 0.000001827 0.000003177 0.000003907 0.000000025 -0.000001863 0.000002067 0.000000233 0.000002451 -0.000004077 -0.000002159 -0.000002877 -0.000004533 0.000001615 -0.000003169 0.000004290 -0.000000644 0.000004811 0.000001583 -0.000001021 -0.000003899 -0.000001581 0.000001833 0.000001711 -0.000002746 -0.000001068 0.000000355 0.000007886 -0.000002794 0.000004050 -0.000007487 0.000000681 0.000001798 -0.000011549 -0.000001238 -0.000000390 -0.000003442 0.000000689 -0.000002185 0.000004909 -0.000000649 0.000003312 0.000002895 -0.000000587 -0.000006027 -0.000000504 -0.000000348 0.000002765 -0.000000829 -0.000001243 -0.000000977 0.000001048 -0.000003228 -0.000003851 0.000009341 -0.000002617 -0.000005785 0.000003378 -0.000000926 -0.000003516 -0.000007806 0.000000750 -0.000000643 0.000007281 -0.000000614 0.000005760 0.000004397 0.000001050 -0.000007359 -0.000000572 -0.000000296 0.000002608 -0.000001307 0.000002665 -0.000001684 0.000007161 -0.000000990 -0.000001669 0.000002986 -0.000001611 0.000003599 0.000005397 198.15589999999992 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000117617 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C14H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4448.inp" -scrdir="/scratch/" chk=000117617-Freq.chk nprocshared=8 mem=21GB #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 000117617 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000076 0.078127 0.025833 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375497e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1051.9034427299 218 500 218 64 64 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.914201 0.000000 4.314195 1.485068 0.000000 5.327160 2.537015 1.542283 0.000000 6.750982 3.891389 2.559465 1.545907 0.000000 7.889739 5.115105 3.948688 2.582496 1.545229 0.000000 9.278961 6.440032 5.138250 3.963148 2.578887 1.545474 0.000000 2.487811 1.486256 2.481642 3.101629 4.557199 5.564697 6.989863 0.000000 2.482005 1.486910 2.456887 3.843302 4.989283 6.359628 7.558251 2.432842 0.000000 10.466808 7.696996 6.492609 5.167181 3.964761 2.584923 1.545304 8.111361 8.912381 0.000000 11.833024 9.008204 7.718888 6.509297 5.159657 3.966180 2.580840 9.506253 10.132695 1.545636 0.000000 1.472575 2.478751 3.827510 4.467103 5.978266 6.922707 8.390770 1.537541 2.862018 9.453509 10.885792 0.000000 1.472757 2.480024 3.811725 5.002765 6.308120 7.566401 8.861669 2.867898 1.536506 10.138050 11.427457 2.402778 0.000000 13.047606 10.279099 9.058244 7.751417 6.510737 5.169461 3.965853 10.678995 11.476884 2.584628 1.545358 12.009464 12.712535 0.000000 14.399146 11.583846 10.301018 9.077339 7.741918 6.513777 5.163166 12.053100 12.710727 3.967319 2.582339 13.416651 14.000165 1.546054 0.000000 15.622332 12.854628 11.625049 10.328410 9.071385 7.746684 6.506617 13.246367 14.041175 5.161918 3.961442 14.568282 15.282519 2.577300 1.544123 0.000000 4.830748 2.097165 1.108399 2.163960 2.716106 4.187848 5.173438 3.406827 2.578889 6.606414 7.708574 4.575105 4.003845 9.111846 10.266667 11.644186 0.000000 4.563928 2.164122 1.122745 2.186222 2.839850 4.255105 5.305373 2.750279 2.802523 6.697718 7.847774 4.185518 4.221268 9.219128 10.410640 11.761748 1.789722 0.000000 5.318471 2.878238 2.193142 1.108453 2.173466 2.782315 4.242351 2.875787 4.281188 5.264585 6.684158 4.263051 5.300921 7.817196 9.205755 10.378968 3.090768 2.511068 0.000000 5.381141 2.699806 2.164881 1.107713 2.187562 2.850344 4.268370 3.354008 4.034387 5.320892 6.706375 4.459763 4.982645 7.862238 9.224624 10.416483 2.545656 3.092426 1.781051 0.000000 6.948490 4.204327 2.769295 2.184584 1.110530 2.178858 2.822730 4.760348 5.155502 4.257139 5.295767 6.267489 6.568349 6.698785 7.840029 9.212740 2.981159 2.590538 2.552186 3.102158 0.000000 7.040022 4.128202 2.802161 2.179643 1.110273 2.177964 2.785930 5.087523 5.020451 4.238759 5.248927 6.425988 6.371435 6.668182 7.788468 9.174807 2.498114 3.219941 3.089227 2.517231 1.776642 0.000000 7.926997 5.203791 4.241725 2.792673 2.180025 1.110056 2.179865 5.693170 6.498503 2.819984 4.251137 6.903212 7.569884 5.291309 6.689564 7.827487 4.429987 4.792137 3.064205 2.608466 3.094552 2.548092 0.000000 7.890134 5.300927 4.244173 2.832185 2.181149 1.110162 2.181263 5.450853 6.631702 2.810456 4.261388 6.808125 7.772652 5.290544 6.703872 7.832197 4.730971 4.410813 2.576536 3.218768 2.520507 3.094606 1.776314 0.000000 9.471496 6.569033 5.254390 4.237526 2.809937 2.178617 1.110292 7.329612 7.564939 2.179286 2.796677 8.693268 8.887315 4.245850 5.265227 6.675110 5.054934 5.518407 4.764482 4.422389 3.163122 2.558092 2.527964 3.095289 0.000000 9.434915 6.639074 5.246416 4.258847 2.801062 2.180514 1.110353 7.139145 7.669311 2.179938 2.819711 8.615309 9.052497 4.257173 5.291883 6.692012 5.307561 5.178412 4.465684 4.806003 2.588328 3.088859 3.095610 2.542574 1.775850 0.000000 3.428836 2.126328 2.718719 2.737620 4.207405 4.952753 6.442669 1.104843 3.392882 7.421166 8.874531 2.164028 3.854016 9.952858 11.376167 12.499429 3.740754 3.068247 2.215279 2.917247 4.511310 4.894832 5.020109 4.704181 6.892145 6.665009 0.000000 2.778936 2.161621 2.780212 3.545177 4.813361 5.882971 7.216113 1.120924 2.741571 8.379345 9.717378 2.180267 3.311479 10.921536 12.254969 13.473851 3.735970 2.575184 3.205113 4.078760 4.756059 5.415803 6.203082 5.678468 7.620687 7.194601 1.800344 0.000000 2.765516 2.165726 2.765176 4.252181 5.256181 6.689609 7.808027 2.742247 1.120434 9.208862 10.374861 3.299885 2.175355 11.755659 12.948286 14.309188 2.961091 2.643522 4.579550 4.691729 5.183217 5.358571 6.998073 6.888240 7.869734 7.760072 3.760407 2.574024 0.000000 3.431087 2.121033 2.664930 4.042483 4.971402 6.388913 7.459403 3.390216 1.106956 8.860408 9.991107 3.853566 2.171479 11.377003 12.542872 13.910511 2.301827 3.134610 4.720581 4.142439 5.195048 4.756509 6.488239 6.836623 7.304651 7.603496 4.225378 3.754361 1.800809 0.000000 10.487683 7.751934 6.672747 5.268937 4.250889 2.803537 2.180327 8.189605 9.011327 1.110286 2.179806 9.428355 10.138258 2.817008 4.254508 5.282341 6.766240 7.048097 5.405413 5.189508 4.789013 4.447419 2.581982 3.113001 2.544073 3.095652 7.452139 8.596230 9.434288 8.935930 0.000000 10.481193 7.834554 6.685269 5.309619 4.260108 2.826968 2.180906 8.047530 9.118598 1.110165 2.180896 9.386561 10.306190 2.810893 4.257922 5.279321 6.970744 6.801292 5.173022 5.546219 4.440184 4.780720 3.166541 2.597118 3.095516 2.527220 7.274129 8.246619 9.360398 9.197779 1.776024 0.000000 11.972435 9.090065 7.789062 6.669957 5.273591 4.245234 2.810935 9.747618 10.128486 2.179282 1.110308 11.107071 11.435535 2.179755 2.805255 4.247631 7.622709 7.989637 7.017236 6.791065 5.485391 5.126576 4.424958 4.786867 2.568573 3.153374 9.193573 10.013375 10.415162 9.867305 2.530613 3.095441 0.000000 11.962664 9.155701 7.793618 6.697953 5.274859 4.257768 2.805222 9.625223 10.217654 2.180355 1.110396 11.069004 11.579358 2.179861 2.814914 4.251498 7.797184 7.765668 6.837335 7.064526 5.175667 5.410337 4.788877 4.468018 3.106927 2.587354 9.048026 9.710824 10.341063 10.097680 3.095500 2.540078 1.775911 0.000000 2.061717 3.442715 4.660081 5.167781 6.661151 7.496430 8.981363 2.191848 3.844413 9.963005 11.421319 1.102746 3.330976 12.482015 13.916295 15.016613 5.511774 4.865940 4.752645 5.227292 6.879015 7.230758 7.512488 7.230640 9.390079 9.165079 2.547330 2.484935 4.085097 4.886241 9.960977 9.781239 11.732015 11.578036 0.000000 2.122123 2.752643 4.121417 4.549864 6.089887 6.914532 8.413271 2.175498 3.276548 9.398083 10.857436 1.111648 2.677351 11.925265 13.356407 14.464819 4.765137 4.724840 4.432078 4.268195 6.562270 6.466152 6.717054 6.865112 8.662016 8.776338 2.471224 3.098902 3.990428 4.073153 9.243146 9.381970 11.035097 11.149834 1.810725 0.000000 2.122635 2.751371 4.103802 5.087880 6.419994 7.573186 8.892831 3.277709 2.176471 10.101961 11.412303 2.676594 1.111579 12.649234 13.955501 15.200528 4.201100 4.755117 5.460373 4.823363 6.855350 6.407731 7.415757 7.844711 8.859316 9.214737 4.067165 3.996846 3.096622 2.483468 9.982730 10.323517 11.371874 11.667573 3.664405 2.468185 0.000000 2.062760 3.444714 4.638435 5.949010 7.163216 8.494788 9.724883 3.852216 2.192097 11.055175 12.293724 3.331540 1.102755 13.621689 14.867644 16.186098 4.689986 4.919475 6.291309 5.981080 7.344328 7.147866 8.541060 8.738202 9.696111 9.860368 4.888652 4.100761 2.481703 2.555938 11.090190 11.254860 12.260279 12.403276 4.112415 3.664674 1.810686 0.000000 13.064423 10.321582 9.190210 7.820109 6.690765 5.281825 4.255593 10.737350 11.556591 2.810616 2.181320 11.988262 12.714794 1.110375 2.179595 2.805228 9.232564 9.478247 7.910639 7.774740 7.050416 6.807593 5.168181 5.453278 4.450441 4.792680 9.973360 11.087273 11.935544 11.440332 2.586403 3.125645 2.540319 3.096392 12.477538 11.802303 12.556612 13.652968 0.000000 13.066460 10.389290 9.202607 7.854054 6.699670 5.301861 4.258090 10.637807 11.643392 2.820785 2.181435 11.965212 12.853979 1.110267 2.179875 2.801492 9.384066 9.297955 7.763158 8.025608 6.818684 7.029681 5.494331 5.187896 4.784769 4.444607 9.851976 10.825575 11.878812 11.646995 3.152798 2.590918 3.096317 2.532585 12.345855 11.922422 12.835149 13.790456 1.775976 0.000000 14.506593 11.640804 10.347984 9.186558 7.813046 6.681021 5.277665 12.237274 12.701262 4.248870 2.809507 13.588850 13.999682 2.178082 1.109250 2.182086 10.197039 10.513600 9.443562 9.278268 7.965947 7.701545 6.793000 7.043288 5.143663 5.475469 11.619114 12.484981 12.975566 12.438631 4.435879 4.785971 2.575139 3.141017 14.164408 13.492307 13.914478 14.833406 2.531172 3.093335 0.000000 14.505441 11.697508 10.355203 9.212366 7.816914 6.694077 5.275955 12.147377 12.776344 4.253492 2.806019 13.566128 14.122640 2.178309 1.109349 2.181953 10.329995 10.347362 9.317985 9.486703 7.757437 7.894043 7.042095 6.838024 5.430803 5.169126 11.513010 12.250358 12.919236 12.624560 4.787093 4.454502 3.119852 2.581775 14.046580 13.595344 14.162961 14.956143 3.093371 2.535266 1.774608 0.000000 15.679133 12.930559 11.769069 10.422062 9.241839 7.863899 6.726404 13.336355 14.147339 5.319863 4.286046 14.594223 15.326186 2.844658 2.198226 1.106558 11.778416 12.005976 10.492308 10.393144 9.510375 9.315381 7.787569 7.985551 6.844031 7.081444 12.559207 13.650778 14.497658 14.002153 5.206103 5.495127 4.475603 4.817491 15.056584 14.407270 15.165468 16.253627 2.619818 3.163224 2.547997 3.108397 0.000000 16.564719 13.765684 12.498240 11.250476 9.938853 8.675576 7.360498 14.201862 14.908728 6.101539 4.781213 15.546869 16.184034 3.540926 2.205041 1.105686 12.466578 12.605482 11.340234 11.362972 10.032552 9.983459 8.792227 8.804542 7.448784 7.472716 13.486814 14.405069 15.151278 14.737508 6.269733 6.270646 4.934421 4.941352 16.015014 15.460326 16.115469 17.061225 3.821530 3.818495 2.531150 2.530190 1.787338 0.000000 15.676422 12.980394 11.773995 10.443395 9.243707 7.873513 6.723711 13.251734 14.213742 5.322062 4.282606 14.571215 15.437737 2.843458 2.197944 1.106503 11.893076 11.858362 10.377053 10.579171 9.334002 9.474850 8.005487 7.802289 7.062560 6.844653 12.458757 13.433566 14.445540 14.167231 5.508629 5.205437 4.810861 4.469884 14.943324 14.502648 15.393610 16.364924 3.167905 2.614539 3.108264 2.548261 1.785611 1.787378 0.000000 C14H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.15589999999992 AuxInfo=1/0/N:16,15,14,11,10,7,6,5,4,3,8,9,12,13,2,1/E:(11,12)(13,14)/rA:45ONCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s6;s2;s2;s7;s10;s1s8;s1s9;s11;s14;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7437955 0.0844964 0.0829958 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= 58393 LenC2= 9036 LenP2D= 28254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.25D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 199 199 201 201 202 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -679.522934279903 -679.647899893337 -0.124965613434 -679.894699206795 -0.246799313458 -679.893487683587 0.001211523208 -679.899911874828 -0.006424191241 -679.899970120502 -0.000058245674 -679.899981936785 -0.000011816284 -679.899964662676 0.000017274110 -679.899964743040 -0.000000080364 -679.899964847817 -0.000000104777 -679.899964868519 -0.000000020702 -679.899964871690 -0.000000003171 -679.899964871766 -0.000000000076 -679.899964871776 -0.000000000010 -679.899964872 14 6.762011299184e+02 -3.683469119148e+03 1.275464581628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340512. IVT= 164636 IEndB= 164636 NGot= 2818572288 MDV= 2533483397 LenX= 2533483397 LenY= 2533435432 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290188982. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.86D-15 1.00D-09 XBig12= 1.38D+02 2.00D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.86D-15 1.00D-09 XBig12= 1.51D+01 6.45D-01. 135 vectors produced by pass 2 Test12= 9.86D-15 1.00D-09 XBig12= 4.69D-02 3.04D-02. 133 vectors produced by pass 3 Test12= 9.86D-15 1.00D-09 XBig12= 7.30D-06 2.35D-04. 50 vectors produced by pass 4 Test12= 9.86D-15 1.00D-09 XBig12= 2.55D-10 1.42D-06. 3 vectors produced by pass 5 Test12= 9.86D-15 1.00D-09 XBig12= 1.07D-14 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 591 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.785 -1.848 146.915 -1.583 0.607 130.992 248.019 -1.626 244.005 0.754 4.247 232.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1674.300S 2017-08-21T11:12:46.000+02:00 -18.75296 -13.98839 -9.93410 -9.93398 -9.91697 -9.91600 -9.91522 -9.88867 -9.88758 -9.88599 -9.88540 -9.88468 -9.88387 -9.88327 -9.88283 -9.87720 -0.92629 -0.83417 -0.72957 -0.71500 -0.69355 -0.69103 -0.66202 -0.63172 -0.60090 -0.58112 -0.56495 -0.53202 -0.51444 -0.50849 -0.50609 -0.49661 -0.44117 -0.42982 -0.41994 -0.41504 -0.40965 -0.40567 -0.39523 -0.37872 -0.37661 -0.36817 -0.36047 -0.36024 -0.34685 -0.34060 -0.33737 -0.33149 -0.31813 -0.31228 -0.30997 -0.30170 -0.29727 -0.29025 -0.28573 -0.28108 -0.27662 -0.27465 -0.27166 -0.26927 -0.25543 -0.24927 -0.19734 -0.16457 0.05677 0.08218 0.08483 0.08535 0.09151 0.09627 0.10007 0.10955 0.11021 0.11842 0.12344 0.12847 0.13429 0.13837 0.14262 0.14503 0.14943 0.15265 0.15565 0.16192 0.16579 0.17007 0.17563 0.17635 0.17820 0.18077 0.18372 0.18764 0.19323 0.19696 0.19861 0.19938 0.20364 0.20854 0.21195 0.21522 0.22018 0.22575 0.22902 0.23976 0.24083 0.24308 0.24977 0.25354 0.27015 0.27454 0.28088 0.28168 0.29722 0.30713 0.30902 0.31006 0.31452 0.32094 0.32501 0.32838 0.33600 0.34672 0.34860 0.35181 0.36282 0.37031 0.37943 0.38077 0.38241 0.39032 0.39772 0.41486 0.42477 0.43718 0.43867 0.45771 0.46252 0.47828 0.47997 0.49319 0.49482 0.50586 0.51812 0.53112 0.53507 0.54310 0.55323 0.57309 0.60661 0.64197 0.69697 0.73289 0.76626 0.78481 0.83620 0.84723 0.86332 0.87458 0.89189 0.90798 0.91644 0.93317 0.94759 0.96455 0.97009 0.97154 0.97538 0.99060 0.99387 1.00578 1.01490 1.02423 1.02627 1.04236 1.07067 1.07695 1.08581 1.09371 1.10299 1.11785 1.12141 1.13570 1.13889 1.15088 1.16115 1.16669 1.17523 1.17982 1.18360 1.19170 1.20115 1.21624 1.24515 1.26057 1.30732 1.32274 1.38138 1.45327 1.49061 1.53398 1.58799 1.71253 22.46673 22.50314 22.54544 22.55740 22.57644 22.59850 22.61335 22.63328 22.65446 22.65613 22.67203 22.68661 22.69292 22.69515 31.54843 41.52840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.247246 -0.084072 -0.352059 -0.403081 -0.376438 -0.386597 -0.382167 -0.334655 -0.343417 -0.383304 -0.371927 -0.326740 -0.320287 -0.353910 -0.356444 -0.696576 0.205412 0.177176 0.201770 0.211471 0.191194 0.191608 0.195000 0.193566 0.192583 0.193067 0.212205 0.185819 0.187920 0.209139 0.192147 0.192664 0.189180 0.189498 0.212674 0.191526 0.191829 0.211998 0.187690 0.187876 0.194858 0.194633 0.209705 0.215055 0.209658 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 O N C C C C C C C C C C C C C C -0.247246 -0.084072 0.030529 0.010160 0.006364 0.001969 0.003483 0.063369 0.053642 0.001506 0.006751 0.077460 0.083540 0.021656 0.033047 -0.062159 0.00000 -7.69625487e-01 -2.41833913e-01 4.25508456e-02 2.10784810e+02 -1.84755367e+00 1.46915238e+02 -1.58255501e+00 6.06745849e-01 1.30992255e+02 -24.1462 -8.0033 -4.1360 -0.0014 0.0005 0.0009 15.3605 24.4906 42.4580 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8283 24.1747 38.0096 44.2112 69.6983 74.8818 80.1962 109.7966 118.1731 134.6802 147.6098 148.6432 156.8686 191.7390 230.7885 235.0852 247.8355 306.6454 315.9457 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