Gaussian 09 GINC-KIMIK2075 CBGUSER 000114479 EM64L-G09RevD.01 22-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 239.0997609999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24870.inp" -scrdir="/scratch/" chk=000114479.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 000114479 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 6 7 6 10 7 10 36 8 18 9 19 12 13 20 14 15 21 11 22 16 17 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 1.6153 1.5001 1.7807 1.7809 1.4282 1.4327 1.4282 1.4326 0.9783 1.5157 1.0972 1.5156 1.0973 1.5311 1.5311 1.0975 1.531 1.5312 1.0975 1.5209 1.0989 1.5292 1.5293 1.0982 1.0957 1.0933 1.0951 1.0955 1.0954 1.0947 1.0955 1.0954 1.0947 1.0927 1.0946 1.096 1.0954 1.0954 1.0948 1.0955 1.0954 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 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 4 4 4 5 5 6 6 7 1 1 1 1 2 2 8 1 1 1 3 3 9 6 6 6 12 12 13 7 7 7 14 14 15 2 2 2 3 3 11 10 10 10 16 16 17 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 11 11 11 37 37 38 11 11 11 40 40 41 1 1 1 1 1 1 2 3 4 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 17 17 17 17 17 17 5 6 7 6 7 7 10 10 36 2 8 18 8 18 18 3 9 19 9 19 19 12 13 20 13 20 20 14 15 21 15 21 21 3 11 22 11 22 22 16 17 23 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 114.4561 104.0758 103.8712 114.821 114.7199 103.4938 112.3907 112.3675 121.4103 104.6686 114.1089 110.5821 108.3124 108.723 110.1666 104.6799 114.0743 110.4951 108.3573 108.7834 110.18 110.9813 110.9911 109.3665 110.1508 108.2168 107.0092 110.9865 110.9808 109.4625 110.1511 106.8688 108.2636 113.4231 107.0401 109.8875 107.0523 109.8224 109.4874 110.8037 110.802 109.2161 110.3465 107.7929 107.7743 110.6576 111.3466 111.5034 106.6659 107.8136 108.6642 111.1984 110.718 111.5358 107.8872 108.1346 107.1956 111.1798 110.7738 111.4857 107.9094 108.1009 107.2219 110.817 111.9867 110.7209 109.5583 105.9167 107.6129 111.2786 110.658 111.5584 107.841 108.0984 107.2317 111.2762 110.6446 111.6241 107.8265 108.1341 107.1565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 10 10 10 6 6 6 10 10 10 7 7 7 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 2 2 2 3 3 3 22 22 22 10 10 10 17 17 17 23 23 23 10 10 10 16 16 16 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 11 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 10 10 10 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 36 36 36 2 8 18 2 8 18 2 8 18 3 9 19 3 9 19 3 9 19 1 8 18 3 11 22 1 9 19 2 11 22 12 13 20 12 13 20 12 13 20 14 15 21 14 15 21 14 15 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 17 23 16 17 23 16 17 23 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 48.5957 174.7152 -77.2433 163.7753 -77.998 46.8566 -70.3355 47.8911 172.7457 55.454 173.6807 -61.4647 -163.9447 77.7851 -46.991 70.3839 -47.8863 -172.6624 -55.4703 -173.7406 61.4834 -62.2875 175.6131 55.9036 69.5159 -172.6422 -53.8313 62.2966 -175.6151 -55.8285 -69.5116 172.6536 53.8713 65.1669 -171.9913 -54.1532 -178.708 -55.8662 61.9719 -59.9083 62.9334 -179.2285 174.8796 -62.2819 57.1572 58.7311 -178.4303 -58.9913 -60.1766 62.6619 -177.8991 172.694 -68.8541 52.698 49.3682 167.8201 -70.6278 -67.2989 51.153 172.7051 -58.692 -178.6195 62.1019 64.6281 -55.2994 -174.578 -177.9537 62.1188 -57.1598 59.8314 179.8118 -60.8723 -63.4851 56.4953 175.8112 179.121 -60.8986 58.4173 77.9285 -44.7378 -164.8451 -158.7517 78.582 -41.5253 -42.2259 -164.8922 75.0006 59.0314 -178.1334 -59.5629 -179.0374 -56.2023 62.3682 -60.0384 62.7968 -178.6327 58.6602 178.5426 -62.1584 -64.4385 55.4438 174.7428 178.1131 -62.0045 57.2944 -57.8812 -177.7348 63.0268 65.2186 -54.635 -173.8734 -177.3216 62.8248 -56.4136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 252 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 42 42 42 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= 59771 LenC2= 11310 LenP2D= 35536. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.86D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00297 0.00350 0.00358 0.00372 0.00379 0.00380 0.00419 0.00513 0.00582 0.00691 0.01839 0.02486 0.02933 0.03639 0.03653 0.03665 0.04161 0.04653 0.04694 0.04785 0.04894 0.05056 0.05132 0.05216 0.05263 0.05345 0.05439 0.05498 0.05499 0.05501 0.05509 0.05528 0.05642 0.05644 0.05647 0.05650 0.05713 0.05753 0.05908 0.06064 0.07565 0.08225 0.08595 0.09580 0.10100 0.10773 0.13477 0.15305 0.15585 0.15961 0.15979 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16006 0.16014 0.16019 0.16034 0.16079 0.16104 0.16241 0.16619 0.16767 0.16901 0.17035 0.17258 0.17475 0.18949 0.19720 0.20598 0.21922 0.23706 0.27433 0.29362 0.29456 0.29482 0.29749 0.29834 0.30181 0.30513 0.31399 0.32601 0.33838 0.33888 0.33941 0.33964 0.34000 0.34091 0.34136 0.34164 0.34186 0.34188 0.34191 0.34196 0.34198 0.34198 0.34215 0.34222 0.34273 0.34276 0.34301 0.34354 0.34394 0.34444 0.34503 0.34976 0.36071 0.38441 0.38601 0.39739 0.41104 0.51674 0.69520 RFO step: Lambda=-1.36864786D-07. 1 2 3 0.00168868 0.00000139 0.00000000 0.00000087 0.00000039 0.00000039 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 A80 A81 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 3.34392 3.03540 3.64309 3.64193 2.77734 2.76879 2.77823 2.76844 1.87216 2.90752 2.10283 2.90740 2.10273 2.92576 2.92470 2.09320 2.92473 2.92579 2.09320 2.89940 2.11383 2.92153 2.92160 2.09282 2.08766 2.08738 2.09068 2.09260 2.08817 2.08380 2.09259 2.08816 2.08382 2.08730 2.09062 2.08760 2.09291 2.08781 2.08335 2.09292 2.08783 2.08338 1.98478 1.73865 1.73729 2.07682 2.07660 1.79135 1.99717 1.99734 1.95907 1.90829 1.97912 1.81243 1.88863 1.92948 1.94540 1.90755 1.97917 1.81333 1.88891 1.92911 1.94524 1.94546 1.91398 1.86832 1.94132 1.89257 1.90011 1.91402 1.94512 1.86862 1.94125 1.90023 1.89253 1.91828 1.88885 1.90212 1.88784 1.90240 1.96416 1.92977 1.92899 1.85275 1.94379 1.90305 1.90291 1.91067 1.94483 1.94465 1.87688 1.88240 1.90213 1.93452 1.92068 1.94037 1.88203 1.89226 1.89241 1.93450 1.92059 1.94054 1.88206 1.89215 1.89242 1.94492 1.94468 1.91032 1.90191 1.87702 1.88274 1.93741 1.92054 1.94168 1.87761 1.89067 1.89415 1.93732 1.92062 1.94169 1.87756 1.89069 1.89417 -0.00506 2.22360 -2.23252 2.44276 -1.73133 0.38308 -1.67481 0.43428 2.54870 0.66013 2.76923 -1.39954 -2.44405 1.73017 -0.38466 1.67472 -0.43425 -2.54908 -0.66035 -2.76932 1.39903 -1.00641 3.11347 0.97851 1.31700 -2.90799 -0.76675 1.00773 -3.11237 -0.97765 -1.31801 2.90635 0.76558 0.95835 3.11595 -1.10855 3.07850 -1.04709 1.01160 -1.07949 1.07811 3.13679 -3.11826 -0.96096 1.10590 1.04548 -3.08040 -1.01354 -1.07935 1.07796 -3.13837 3.03852 -1.17078 0.95789 0.89652 2.97041 -1.18411 -1.19235 0.88154 3.01021 -1.13033 3.07259 0.97566 1.02969 -1.05057 3.13568 3.11406 1.03380 -1.06313 1.12674 -3.07622 -0.97921 -1.03283 1.04740 -3.13878 -3.11719 -1.03696 1.06004 1.17041 -0.95805 -3.03889 -2.97101 1.18372 -0.89712 -0.88206 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-0.00036 -0.00022 -0.00029 -0.00028 -0.00014 -0.00018 -0.00017 -0.00003 0.00025 0.00026 0.00028 0.00009 0.00011 0.00012 0.00016 0.00017 0.00019 0.00017 0.00016 0.00016 0.00018 0.00017 0.00017 0.00004 0.00003 0.00003 -0.00003 0.00028 -0.00042 0.00009 0.00050 -0.00005 0.00019 0.00017 -0.00008 0.00005 -0.00013 0.00005 -0.00005 0.00001 -0.00006 0.00000 -0.00009 0.00001 0.00000 0.00011 -0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00027 -0.00036 0.00036 -0.00045 -0.00025 0.00054 -0.00006 -0.00019 0.00029 -0.00007 -0.00044 0.00052 -0.00004 -0.00012 0.00017 0.00012 0.00000 -0.00023 0.00000 -0.00010 0.00020 -0.00017 0.00013 0.00004 0.00000 -0.00011 0.00011 0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00004 -0.00007 0.00000 0.00014 -0.00003 0.00000 -0.00006 0.00014 -0.00007 -0.00002 -0.00005 0.00005 -0.00002 -0.00006 0.00004 -0.00003 0.00008 -0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00005 0.00001 0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00015 -0.00012 -0.00005 -0.00004 0.00006 -0.00002 -0.00002 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00210 0.00146 0.00202 -0.00065 -0.00105 -0.00075 -0.00084 -0.00124 -0.00094 -0.00105 -0.00145 -0.00115 0.00119 0.00110 0.00101 0.00071 0.00062 0.00053 0.00103 0.00094 0.00085 0.00042 0.00104 0.00094 0.00061 0.00072 0.00067 -0.00072 -0.00064 -0.00046 -0.00037 -0.00034 -0.00041 0.00133 0.00131 0.00154 0.00093 0.00090 0.00113 0.00085 0.00083 0.00105 -0.00006 -0.00004 -0.00009 -0.00022 -0.00020 -0.00025 -0.00022 -0.00020 -0.00024 0.00016 0.00008 0.00005 0.00011 0.00002 0.00000 0.00004 -0.00004 -0.00007 0.00061 0.00061 0.00059 0.00048 0.00049 0.00047 0.00042 0.00043 0.00040 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00009 0.00008 0.00008 0.00006 -0.00013 -0.00009 0.00009 -0.00010 -0.00006 0.00011 -0.00008 -0.00004 -0.00013 -0.00010 0.00000 -0.00014 -0.00011 -0.00001 -0.00008 -0.00005 0.00005 0.00013 0.00012 0.00018 0.00001 -0.00001 0.00005 -0.00002 -0.00003 0.00003 0.00006 0.00007 0.00004 0.00006 0.00008 0.00005 0.00003 0.00005 0.00001 3.34389 3.03568 3.64267 3.64201 2.77784 2.76874 2.77842 2.76860 1.87207 2.90757 2.10271 2.90745 2.10268 2.92577 2.92464 2.09319 2.92465 2.92580 2.09320 2.89951 2.11377 2.92149 2.92160 2.09283 2.08767 2.08735 2.09065 2.09259 2.08817 2.08378 2.09259 2.08816 2.08381 2.08731 2.09061 2.08760 2.09291 2.08781 2.08335 2.09293 2.08783 2.08335 1.98505 1.73830 1.73765 2.07637 2.07636 1.79189 1.99711 1.99715 1.95937 1.90822 1.97868 1.81295 1.88858 1.92935 1.94557 1.90767 1.97917 1.81310 1.88892 1.92900 1.94544 1.94529 1.91411 1.86835 1.94132 1.89246 1.90022 1.91404 1.94513 1.86859 1.94125 1.90026 1.89250 1.91824 1.88878 1.90213 1.88798 1.90237 1.96415 1.92971 1.92913 1.85268 1.94378 1.90301 1.90296 1.91065 1.94477 1.94469 1.87685 1.88248 1.90212 1.93457 1.92069 1.94038 1.88200 1.89222 1.89241 1.93454 1.92062 1.94055 1.88202 1.89213 1.89240 1.94490 1.94469 1.91034 1.90206 1.87689 1.88269 1.93737 1.92060 1.94166 1.87759 1.89066 1.89417 1.93732 1.92065 1.94169 1.87753 1.89068 1.89418 -0.00296 2.22506 -2.23051 2.44211 -1.73238 0.38233 -1.67566 0.43304 2.54775 0.65909 2.76778 -1.40069 -2.44286 1.73127 -0.38365 1.67543 -0.43363 -2.54855 -0.65932 -2.76838 1.39988 -1.00599 3.11450 0.97944 1.31762 -2.90727 -0.76608 1.00702 -3.11301 -0.97811 -1.31838 2.90601 0.76517 0.95969 3.11726 -1.10702 3.07943 -1.04618 1.01273 -1.07864 1.07893 3.13784 -3.11833 -0.96100 1.10581 1.04526 -3.08060 -1.01379 -1.07957 1.07776 -3.13861 3.03868 -1.17070 0.95794 0.89663 2.97043 -1.18411 -1.19231 0.88150 3.01014 -1.12973 3.07321 0.97625 1.03017 -1.05008 3.13615 3.11448 1.03423 -1.06273 1.12684 -3.07613 -0.97912 -1.03276 1.04746 -3.13872 -3.11710 -1.03688 1.06012 1.17047 -0.95817 -3.03897 -2.97091 1.18363 -0.89718 -0.88195 -3.01060 1.19179 1.02049 -3.10223 -1.04105 3.09803 -1.02469 1.03649 -1.08245 1.07802 3.13919 1.10501 -3.10169 -1.00176 -1.04700 1.02949 3.12942 3.13553 -1.07116 1.02877 -1.10680 3.09997 0.99998 1.04554 -1.03088 -3.13087 -3.13696 1.06981 -1.03018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000018 0.008912 0.001689 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.256107e-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 1 1 2 2 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 5 6 7 6 10 7 10 36 8 18 9 19 12 13 20 14 15 21 11 22 16 17 23 24 25 26 27 28 29 30 31 32 33 34 35 37 38 39 40 41 42 1.7695 1.6063 1.9278 1.9272 1.4697 1.4652 1.4702 1.465 0.9907 1.5386 1.1128 1.5385 1.1127 1.5482 1.5477 1.1077 1.5477 1.5483 1.1077 1.5343 1.1186 1.546 1.546 1.1075 1.1047 1.1046 1.1063 1.1074 1.105 1.1027 1.1074 1.105 1.1027 1.1046 1.1063 1.1047 1.1075 1.1048 1.1025 1.1075 1.1048 1.1025 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 6 7 1 1 1 1 2 2 8 1 1 1 3 3 9 6 6 6 12 12 13 7 7 7 14 14 15 2 2 2 3 3 11 10 10 10 16 16 17 8 8 8 24 24 25 8 8 8 27 27 28 9 9 9 30 30 31 9 9 9 33 33 34 11 11 11 37 37 38 11 11 11 40 40 41 1 1 1 1 1 1 2 3 4 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 17 17 17 17 17 17 5 6 7 6 7 7 10 10 36 2 8 18 8 18 18 3 9 19 9 19 19 12 13 20 13 20 20 14 15 21 15 21 21 3 11 22 11 22 22 16 17 23 17 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 37 38 39 38 39 39 40 41 42 41 42 42 113.7198 99.6175 99.5393 118.9929 118.9806 102.6367 114.4293 114.4394 112.2466 109.3369 113.3953 103.8445 108.2103 110.5508 111.4632 109.2946 113.3979 103.8962 108.2267 110.5298 111.4542 111.4665 109.6628 107.0466 111.2294 108.4361 108.8683 109.6653 111.447 107.0642 111.2256 108.875 108.4339 109.9092 108.2234 108.9837 108.1651 108.9994 112.5379 110.5677 110.5229 106.1545 111.3712 109.0369 109.0285 109.4735 111.4306 111.4202 107.5372 107.8533 108.9843 110.8398 110.047 111.1748 107.8326 108.4187 108.4269 110.8388 110.0419 111.1848 107.8341 108.4122 108.4277 111.4355 111.4217 109.4535 108.9712 107.5451 107.8729 111.0054 110.0389 111.2502 107.5793 108.3271 108.5265 111.0004 110.0432 111.2505 107.5765 108.3287 108.5281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 10 10 10 6 6 6 10 10 10 7 7 7 1 1 1 2 2 2 18 18 18 1 1 1 3 3 3 19 19 19 6 6 6 13 13 13 20 20 20 6 6 6 12 12 12 20 20 20 7 7 7 15 15 15 21 21 21 7 7 7 14 14 14 21 21 21 2 2 2 3 3 3 22 22 22 10 10 10 17 17 17 23 23 23 10 10 10 16 16 16 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 11 11 11 11 11 11 11 11 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 10 10 10 7 7 7 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 36 36 36 2 8 18 2 8 18 2 8 18 3 9 19 3 9 19 3 9 19 1 8 18 3 11 22 1 9 19 2 11 22 12 13 20 12 13 20 12 13 20 14 15 21 14 15 21 14 15 21 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 16 17 23 16 17 23 16 17 23 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 -0.29 127.4027 -127.9141 139.9599 -99.1978 21.9491 -95.9597 24.8827 146.0295 37.8229 158.6652 -80.1879 -140.0335 99.1316 -22.0395 95.9544 -24.8805 -146.0516 -37.8353 -158.6701 80.1588 -57.6631 178.3886 56.0643 75.4588 -166.6157 -43.9318 57.7389 -178.3257 -56.0151 -75.5165 166.5218 43.8644 54.9096 178.5307 -63.5154 176.3853 -59.9936 57.9603 -61.8502 61.7709 179.7247 -178.6633 -55.0588 63.3635 59.9014 -176.4941 -58.0718 -61.8422 61.7624 -179.8154 174.0944 -67.0806 54.8833 51.3667 170.1917 -67.8444 -68.3165 50.5086 172.4725 -64.7634 176.0465 55.9012 58.9967 -60.1934 179.6613 178.4226 59.2324 -60.9129 64.5577 -176.2541 -56.1047 -59.1767 60.0115 -179.839 -178.6019 -59.4137 60.7358 67.0596 -54.892 -174.1153 -170.2262 67.8222 -51.4011 -50.5384 -172.49 68.2867 58.4771 -177.7391 -59.6479 177.512 -58.7043 59.387 -62.0153 61.7685 179.8597 63.305 -177.7204 -57.4067 -59.9888 58.9858 179.2995 179.6539 -61.3715 58.9422 -63.4181 177.6111 57.2924 59.9012 -59.0696 -179.3883 -179.7365 61.2927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.549263 0.000000 2.549580 2.395184 0.000000 1.615320 3.866317 3.864369 0.000000 1.500144 3.190829 3.189874 2.620323 0.000000 1.780737 1.428180 2.956372 2.679445 2.768439 0.000000 1.780906 2.955905 1.428158 2.675860 2.767039 2.796899 0.000000 2.770071 2.386896 4.336464 3.356581 3.228017 1.515687 4.195474 0.000000 2.769623 4.336285 2.387495 3.349623 3.225267 4.195153 1.515615 5.471580 0.000000 2.912036 1.432700 1.432634 4.195362 3.737191 2.377219 2.376824 3.691832 3.691970 0.000000 4.302067 2.375496 2.375631 5.686274 4.835640 3.679037 3.678933 4.744539 4.745427 1.520938 0.000000 3.244270 3.751156 5.346180 3.066164 3.758112 2.510682 4.821425 1.531114 5.956642 4.884121 6.107374 0.000000 4.132810 2.832210 5.151582 4.746130 4.634197 2.510855 5.284498 1.531146 6.681527 4.136687 4.855275 2.510766 0.000000 4.135626 5.171553 2.861465 4.719833 4.651348 5.289042 2.510593 6.688705 1.530982 4.157366 4.890811 7.283787 7.739702 0.000000 3.211118 5.330955 3.751534 3.028471 3.702669 4.801660 2.510670 5.926639 1.531180 4.885212 6.110958 6.023985 7.265522 2.510690 0.000000 5.224657 2.841535 3.742411 6.491943 5.838113 4.109107 4.879456 4.879483 6.112859 2.510720 1.529176 6.275676 4.501999 6.306557 7.378527 0.000000 5.208033 3.742276 2.812920 6.481752 5.806691 4.882185 4.089024 6.115240 4.846391 2.510828 1.529338 7.379170 6.293258 4.501698 6.266202 2.510682 0.000000 2.397625 2.061441 3.308471 2.803389 3.674556 1.097201 3.003555 2.155877 4.465249 2.588841 3.935038 2.755414 2.780278 5.408786 4.945671 4.200743 4.972341 0.000000 2.396702 3.307608 2.062268 2.798455 3.672797 3.002509 1.097316 4.464524 2.156071 2.588774 3.935588 4.950671 5.415376 2.757785 2.778062 4.956792 4.197960 2.793889 0.000000 2.922207 2.648058 4.475734 3.742883 2.832315 2.145912 4.450589 1.097463 5.562783 4.008357 4.906392 2.144605 2.128835 6.839154 6.085571 5.159249 6.323082 3.059949 4.954383 0.000000 2.947894 4.473496 2.626195 3.774855 2.859999 4.463844 2.147117 5.582820 1.097522 3.992679 4.879608 6.155686 6.835669 2.126884 2.145314 6.308309 5.076698 4.967063 3.060833 5.456002 0.000000 3.285308 2.081206 2.080340 4.220797 4.416715 2.593459 2.592237 3.972127 3.970964 1.098923 2.153146 4.972978 4.298364 4.301004 4.985334 2.746913 2.769680 2.317540 2.316411 4.540929 4.526642 0.000000 4.436140 2.610117 2.633495 5.965682 4.618178 3.985543 4.003331 4.869921 4.899548 2.149109 1.098163 6.304595 5.051419 5.137554 6.322755 2.137905 2.137805 4.498688 4.515048 4.782845 4.784151 3.058497 0.000000 4.263717 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6.362689 5.200329 5.134765 3.089087 5.265681 0.000000 3.299154 2.112884 2.112926 3.850333 4.780050 2.609434 2.609561 4.046762 4.046739 1.118591 2.218324 5.073256 4.425946 4.425519 5.072400 2.835498 2.832659 2.381606 2.381204 4.537734 4.538776 0.000000 4.779770 2.620129 2.616710 6.141133 5.591515 4.055687 4.053553 4.924978 4.921569 2.127459 1.107473 6.383076 5.089809 5.082736 6.380429 2.175679 2.175601 4.578540 4.575787 4.772664 4.771416 3.091154 0.000000 4.280840 4.613689 6.412823 4.537337 4.250541 3.500043 6.094375 2.181264 7.151187 5.915312 7.018270 1.104741 2.724909 8.538963 7.302595 7.018374 8.388806 3.811787 6.400385 2.553192 7.075390 6.033282 7.088845 0.000000 2.853977 4.180432 5.388198 3.090569 2.664492 2.878445 4.773643 2.206103 5.647229 5.250058 6.569456 1.104592 3.517568 7.108674 5.620300 6.940044 7.775656 3.296397 5.125562 2.467182 5.607949 5.365193 6.649947 1.782128 0.000000 3.516452 4.156909 5.711079 3.217632 4.048110 2.782320 5.194444 2.207298 6.381612 5.174133 6.450160 1.106342 2.887042 7.678920 6.441716 6.492657 7.645862 2.615261 5.222579 3.100443 6.577901 4.990283 6.776525 1.787140 1.799780 0.000000 4.613527 3.351855 5.592032 4.910313 5.453556 2.817809 5.751172 2.200221 7.188619 4.485065 5.234254 2.806502 1.107354 8.206871 7.776682 4.699432 6.587868 2.641946 5.802548 3.102839 7.321967 4.395486 5.591992 3.037723 3.857732 2.696292 0.000000 5.089272 3.872552 6.196711 5.755081 5.438872 3.485933 6.443155 2.188345 7.713655 5.271390 5.896109 2.802968 1.105010 8.857789 8.325545 5.457074 7.395779 3.828792 6.770337 2.506547 7.593501 5.519893 5.923438 2.516526 3.768716 3.268799 1.787939 0.000000 4.587542 2.518657 4.913465 5.473539 5.276410 2.748812 5.466960 2.200954 6.815740 3.797635 4.193449 3.520091 1.102701 7.742946 7.689544 3.672862 5.695826 3.115577 5.780692 2.533262 6.745393 4.127562 4.278110 3.756582 4.373406 3.883118 1.792709 1.790898 0.000000 4.612698 5.588924 3.348188 4.908873 5.453137 5.748965 2.816089 7.186635 2.200223 4.480385 5.226539 7.775402 8.204489 1.107351 2.807876 6.582670 4.690124 5.800413 2.640448 7.319873 3.102936 4.391136 5.580834 8.849009 7.425689 7.789321 8.349918 9.200161 8.070480 0.000000 5.088689 6.198075 3.873679 5.751785 5.437866 6.443253 3.485977 7.713676 2.188294 5.271932 5.895117 8.323928 8.858777 1.105005 2.801373 7.395865 5.457029 6.770057 3.828271 7.593846 2.507771 5.519960 5.918720 9.329450 7.824699 8.548097 9.202895 9.757151 8.695553 1.787950 0.000000 4.587495 4.914310 2.519653 5.473625 5.274173 5.467507 2.750592 6.815322 2.201102 3.798883 4.192023 7.688583 7.743969 1.102710 3.520171 5.696014 3.673832 5.782627 3.119039 6.743392 2.532387 4.130420 4.270707 8.688320 7.408614 7.908533 8.075173 8.694781 7.420059 1.792640 1.790911 0.000000 2.854791 5.390702 4.181318 3.085816 2.667705 4.774929 2.877943 5.649325 2.206150 5.250739 6.569716 5.619867 7.110436 3.517601 1.104552 7.776974 6.939057 5.124673 3.294558 5.612768 2.467398 5.364417 6.649539 6.562626 4.821528 5.836124 7.426266 7.827004 7.410679 3.858702 3.767757 4.373465 0.000000 3.518553 5.712418 4.156726 3.216263 4.051623 5.195973 2.781992 6.384002 2.207308 5.173459 6.447935 6.443746 7.680342 2.886823 1.106310 7.645947 6.487880 5.222589 2.613795 6.581907 3.100436 4.988648 6.772798 7.492194 5.839525 6.396598 7.790684 8.550345 7.908465 2.697441 3.266224 3.883810 1.799575 0.000000 4.281225 6.414345 4.613971 4.534138 4.251695 6.095104 3.499611 7.152362 2.181000 5.915273 7.016940 7.301990 8.540140 2.724785 1.104712 8.388827 7.016361 6.399870 3.810731 7.078221 2.552664 6.032434 7.085310 8.273147 6.562197 7.489684 8.850165 9.330682 8.689359 3.040145 2.514499 3.755743 1.782164 1.787312 0.000000 2.332406 4.813231 4.813976 0.990702 2.845129 3.557457 3.558931 4.167600 4.170165 5.098906 6.632080 3.580869 5.481209 5.485336 3.584981 7.340348 7.338981 3.455518 3.458247 4.635439 4.635679 4.831282 6.987333 4.550360 2.969692 3.357079 5.469147 6.153742 6.115931 5.474852 6.156622 6.120506 2.971078 3.364326 4.554492 0.000000 5.671670 3.323420 4.166253 6.308396 6.992774 4.317389 5.153491 5.221919 6.482293 2.821082 2.200968 6.503924 4.777194 6.605891 7.671592 1.107518 2.816876 4.099108 5.020278 5.677004 6.789992 2.670257 3.104722 7.196562 7.124995 6.436637 4.654821 5.733107 4.029197 6.600286 7.651126 5.981530 7.965006 7.630333 8.575369 7.272766 0.000000 6.493111 3.880981 4.608190 7.487044 7.566792 5.202557 5.900273 5.912773 7.027946 3.491390 2.186629 7.374203 5.422790 7.053945 8.401040 1.104823 2.792895 5.321488 6.044292 6.065885 7.097601 3.853650 2.521314 7.961198 7.954451 7.538584 5.598855 6.218745 4.439466 7.262497 7.986686 6.229400 8.700047 8.559034 9.201022 8.419570 1.785035 0.000000 5.287727 2.533540 4.111409 6.271891 6.318925 3.716829 5.193312 4.212707 6.500597 2.775317 2.200244 5.669028 3.631285 6.911945 7.724134 1.102463 3.518812 3.893358 5.396309 4.442400 6.540077 3.167955 2.522554 6.199158 6.328996 5.864628 3.860162 4.445513 2.660427 7.164421 7.900339 6.285935 7.819261 7.895089 8.636250 7.148734 1.791615 1.791674 0.000000 5.671668 4.165590 3.326639 6.306438 6.993619 5.151773 4.319184 6.480559 5.225109 2.821131 2.200943 7.670306 6.604150 4.780563 6.504777 2.816114 1.107527 5.017898 4.098649 6.787728 5.682928 2.667902 3.104637 8.574048 7.963945 7.629424 6.602294 7.648296 5.977076 4.651495 5.738213 4.037662 7.125969 6.434862 7.198162 7.272505 2.625800 3.153774 3.832763 0.000000 6.491968 4.609239 3.879933 7.484501 7.566147 5.900078 5.200624 7.028765 5.910417 3.490930 2.186721 8.401651 7.057266 5.417570 7.370600 2.793644 1.104831 6.044204 5.317692 7.096960 6.066901 3.851900 2.520766 9.202311 8.699243 8.560513 7.270290 7.988355 6.231517 5.587170 6.215911 4.436639 7.952551 7.532573 7.957319 8.418312 3.156002 2.577119 3.805129 1.785018 0.000000 5.284960 4.111979 2.532838 6.265546 6.317927 5.191213 3.713229 6.499948 4.210131 2.773594 2.200290 7.722236 6.913154 3.625971 5.664285 3.518828 1.102476 5.392760 3.885987 6.539672 4.444990 3.162505 2.523003 8.635274 7.816465 7.892666 7.168333 7.900496 6.286674 3.846461 4.443737 2.659140 6.326029 5.856288 6.194885 7.145187 3.832995 3.804948 4.372386 1.791652 1.791710 0.000000 0.4219825 0.4023557 0.2243643 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= 220 223 223 223 223 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 59771 LenC2= 11219 LenP2D= 34959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.09D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1112.63064066558 -1112.50917107352 0.121469592060 -1112.99515442794 -0.485983354424 -1113.22243876796 -0.227284340017 -1113.27265824465 -0.050219476694 -1113.27686248449 -0.004204239839 -1113.27758671801 -0.000724233520 -1113.27763888610 -0.000052168089 -1113.27764349479 -0.000004608690 -1113.27763870703 0.000004787757 -1113.27763787908 0.000000827958 -1113.27763934561 -0.000001466535 -1113.27763943507 -0.000000089456 -1113.27763946290 -0.000000027831 -1113.27763946438 -0.000000001481 -1113.27763946447 -0.000000000095 -1113.27763946445 0.000000000023 -1113.27763946449 -0.000000000043 -1113.27763946 18 1.110260961152e+03 -5.852139752782e+03 2.009767154072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.46462038e-01 1.06922624e-01 -1.61240596e+00 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 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002083343 0.006856019 -0.026598909 0.005639339 0.019633183 0.013856649 -0.008616746 0.022658454 0.013519454 0.007195175 -0.054681316 -0.050626553 -0.001550004 -0.023598161 0.103253674 0.034187031 0.003232825 -0.017080318 -0.031524534 0.009776416 -0.011585312 0.014772425 -0.004817398 0.001541337 -0.013861209 -0.002091567 0.001483993 -0.000372256 0.033625946 0.008802956 -0.000268792 0.010870935 0.001792424 0.001134358 -0.005889609 0.002587778 0.000460539 0.006435706 0.000697168 -0.000906407 0.005757794 -0.000243668 -0.004169526 -0.004174812 0.001241235 0.006150106 -0.000116938 0.001273657 -0.005942702 0.000394074 0.001486102 -0.000535113 -0.003942172 -0.011053066 0.000628889 -0.004057034 -0.011423088 -0.004958572 -0.000326149 0.006523074 0.005016958 -0.000162661 0.006226881 0.000024142 -0.005135646 -0.013971414 0.000149741 -0.005767307 0.005325494 0.006295605 0.000311981 0.001550855 -0.004725334 -0.004746174 -0.000571487 -0.001219088 -0.000872509 -0.006804611 0.000989541 0.001116377 -0.007801193 0.004790009 -0.003981495 0.001653028 -0.001825947 0.005477652 0.001480184 -0.001003392 0.000805029 -0.007824306 -0.005051345 -0.003490635 0.001936106 0.002143843 0.005205758 0.001256664 0.003806902 -0.007681057 0.004185385 0.001212903 -0.000821536 -0.007469498 -0.005284128 -0.000194059 0.000746581 -0.000688777 -0.002137738 0.001591981 0.000450739 0.000872324 -0.007982513 -0.001452661 0.006036234 0.001475332 0.004422762 -0.003620295 0.000979891 -0.000950788 0.000756205 -0.007912758 0.001712440 0.006155832 0.001314288 -0.004192785 -0.003672476 0.001166523 0.103253674 0.014153273 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1113.33020874054 -1113.33021387697 -0.000005136430 -1113.33021347740 0.000000399566 -1113.33021398620 -0.000000508798 -1113.33021399784 -0.000000011634 -1113.33021400379 -0.000000005958 -1113.33021400409 -0.000000000301 -1113.33021400413 -0.000000000037 -1113.33021400 8 1.108412284785e+03 -5.739316569822e+03 1.954706940903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 402653184 MDV= 61701192 LenX= 61701192 LenY= 61648767 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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0.42117 0.30390 0.11789 1.13241 0.85929 0.94435 0.93000 1.13592 1.03074 1.24099 0.32064 0.24999 0.39968 1.13241 0.85928 0.94435 0.93007 1.13256 1.03541 1.23957 0.31691 0.25463 0.39896 1.13239 0.85951 0.93511 0.95870 1.31225 1.02165 1.09274 0.58465 0.30457 0.48239 1.13272 0.85904 0.96369 1.01458 1.21857 1.06847 1.02064 0.50679 0.43738 0.40315 1.17449 0.81383 0.72198 0.73771 0.88939 0.73143 0.91882 0.12197 0.02561 0.22133 1.17449 0.81383 0.72198 0.73778 0.88895 0.73161 0.91917 0.12067 0.02692 0.22160 1.17433 0.81413 0.72602 0.55259 0.83129 0.86435 0.91821 0.01969 0.01779 0.15344 1.17433 0.81413 0.72600 0.55265 0.83125 0.86477 0.91785 0.01996 0.01778 0.15329 1.17460 0.81391 0.76297 0.52015 0.68157 0.88089 0.90495 0.01301 -0.01771 0.16669 1.17431 0.81409 0.72489 0.56986 0.86807 0.83376 0.92177 0.01226 0.05065 0.15951 1.17424 0.81432 0.72232 0.70946 0.92549 0.87015 0.91437 0.23057 0.15496 0.20609 1.17426 0.81430 0.72480 0.70068 0.88010 0.90865 0.91481 0.17523 0.19844 0.21003 1.17426 0.81430 0.72481 0.70066 0.88123 0.90728 0.91502 0.17671 0.19658 0.21030 1.17424 0.81432 0.72236 0.70926 0.92461 0.87099 0.91440 0.22926 0.15602 0.20591 1.17425 0.81432 0.72408 0.70017 0.88590 0.91068 0.90928 0.17087 0.21140 0.20368 1.17425 0.81432 0.72408 0.70019 0.88681 0.90967 0.90935 0.17189 0.21035 0.20380 0.50732 0.22462 0.50732 0.22438 0.51154 0.24012 0.51154 0.24008 0.51444 0.30630 0.51226 0.25084 0.51016 0.27150 0.50951 0.23447 0.50959 0.27949 0.50987 0.29073 0.51060 0.27074 0.50984 0.24567 0.50988 0.29076 0.51059 0.27082 0.50984 0.24571 0.50955 0.23461 0.50959 0.27941 0.51018 0.27164 0.47280 0.14311 0.51007 0.29204 0.51076 0.27081 0.50984 0.24474 0.51007 0.29205 0.51076 0.27073 0.50983 0.24470 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 P O O O O 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 1.087691 -0.243997 -0.244157 -0.683945 -0.625033 -0.356569 -0.356993 -0.071833 -0.072023 0.098961 -0.129157 -0.721968 -0.701298 -0.701148 -0.721362 -0.704624 -0.704723 0.268063 0.268298 0.248331 0.248375 0.179266 0.236903 0.218340 0.256023 0.210922 0.199398 0.218664 0.244484 0.199361 0.218590 0.244448 0.255836 0.210994 0.218186 0.384091 0.197883 0.218430 0.245425 0.197881 0.218513 0.245472 0.00000 3.80243671e-03 5.92089190e-01 -1.14180938e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0097 1.5049 -2.9022 3.2692 -106.6406 -111.7487 -118.6862 -0.0810 0.0377 5.1769 5.7179 0.6098 -6.3277 -0.0810 0.0377 5.1769 4.7753 44.7510 31.8135 2.2394 -8.2979 18.0421 2.0338 26.4399 -12.3264 -0.1832 -3325.0158 -2959.7424 -400.1335 0.7672 3.4713 2.1267 131.5826 4.0369 -3.6291 -1090.7737 -623.5918 -603.0302 -12.6764 2.8695 -0.2248 0 -1113.330214 8.287E-9 3.592E-5 4.2511136,0.4533572,-4.7044709,-0.0602393,0.028032,3.8489323 C01 [X(C12H25O4P1)] 0.0038024 0.5920892 -1.1418094 @ 0.000033133 0.000123492 -0.000193015 -0.000037161 0.000115024 0.000054945 -0.000035915 0.000012778 0.000039867 0.000003554 -0.000012476 0.000013272 0.000017566 -0.000088131 0.000145895 0.000037703 -0.000172379 -0.000101984 -0.000064100 -0.000030333 -0.000002237 -0.000019532 0.000025317 0.000021653 0.000002518 0.000010756 0.000003212 0.000034907 -0.000008658 -0.000039906 0.000002446 0.000017805 -0.000012214 -0.000001844 0.000007596 -0.000028096 -0.000007279 -0.000017653 0.000003683 0.000021763 -0.000019929 -0.000001789 -0.000002003 -0.000000288 -0.000017888 -0.000012046 -0.000005453 0.000009760 0.000003238 0.000004929 0.000007060 0.000002158 0.000018703 0.000030119 0.000021635 0.000003085 0.000011467 -0.000001323 -0.000014848 -0.000003210 -0.000000965 0.000000305 -0.000001728 0.000001979 -0.000002979 0.000020210 0.000006611 -0.000000372 0.000001191 -0.000004413 -0.000005020 0.000006941 0.000005959 0.000000185 0.000001305 -0.000001509 0.000000595 0.000006499 0.000001377 0.000004336 0.000003081 0.000001407 0.000000978 -0.000004810 0.000003184 -0.000005386 -0.000002359 -0.000003908 -0.000001588 0.000004676 -0.000002117 0.000007068 0.000001590 -0.000003550 -0.000000747 0.000002160 -0.000010303 0.000002045 0.000012243 -0.000009301 0.000005528 0.000006326 0.000002997 -0.000004982 0.000000652 0.000003958 0.000024167 -0.000006368 -0.000002623 0.000001377 0.000003855 0.000004992 -0.000002119 0.000000201 0.000000451 -0.000002077 0.000001006 -0.000000509 0.000003419 0.000003299 -0.000002153 0.000000364 0.000000216 0.000009018 0.000005566 -0.000000783 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000114479 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C12H25O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.0997609999999 0 1 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-746.inp" -scrdir="/scratch/" chk=000114479-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 000114479 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 31 16 16 16 16 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000219 0.000040 0.020685 0.004658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.044017e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.8671412721 228 520 228 72 72 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 42 42 42 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 0 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784416 0.000000 2.783528 2.398924 0.000000 1.769525 4.002061 4.000771 0.000000 1.606264 3.807532 3.806379 2.828079 0.000000 1.927841 1.469704 3.062174 2.826247 3.049349 0.000000 1.927225 3.063183 1.470174 2.824135 3.048611 3.009382 0.000000 2.905066 2.437340 4.403221 3.722812 3.372402 1.538594 4.386508 0.000000 2.904521 4.404429 2.437918 3.719977 3.371530 4.386605 1.538532 5.607364 0.000000 3.139817 1.465179 1.464994 4.179831 4.387775 2.467372 2.467752 3.788017 3.788347 0.000000 4.607096 2.430396 2.429354 5.713377 5.696457 3.771679 3.771235 4.842966 4.842136 1.534295 0.000000 3.242890 3.823188 5.451317 3.468772 3.441887 2.551046 5.045224 1.548244 6.140163 5.013876 6.234774 0.000000 4.288387 2.895119 5.231949 4.953612 4.901897 2.522916 5.494820 1.547683 6.840611 4.240331 4.943479 2.554940 0.000000 4.287862 5.231885 2.894693 4.951815 4.900688 5.494379 2.522919 6.839928 1.547702 4.239531 4.940484 7.508523 7.917079 0.000000 3.243790 5.453095 3.823639 3.465614 3.443919 5.046283 2.550714 6.141763 1.548261 5.013994 6.233786 6.297852 7.509895 2.554913 0.000000 5.476087 2.890486 3.805334 6.406347 6.624882 4.147436 4.988742 4.948693 6.229681 2.531968 1.546009 6.370184 4.562777 6.404568 7.526832 0.000000 5.475015 3.805783 2.890749 6.403391 6.624668 4.987701 4.146344 6.229403 4.948085 2.531311 1.546046 7.526316 6.405885 4.560276 6.367983 2.553904 0.000000 2.445708 2.132252 3.494344 2.629313 3.807345 1.112771 3.294437 2.204192 4.772204 2.719532 4.035793 2.837693 2.802243 5.757666 5.307617 4.221766 5.095302 0.000000 2.445889 3.494853 2.132356 2.627982 3.807393 3.294752 1.112716 4.772579 2.203981 2.719307 4.034549 5.308023 5.757879 2.802676 2.836409 5.096750 4.218324 3.195391 0.000000 3.080820 2.626091 4.418578 4.273993 3.097193 2.143224 4.521142 1.107672 5.545867 4.017366 4.939757 2.169952 2.175100 6.812746 6.155624 5.197487 6.361566 3.089082 5.135259 0.000000 3.079202 4.420626 2.627827 4.270235 3.094334 4.521035 2.143406 5.545305 1.107675 4.018992 4.940941 6.152280 6.813712 2.175207 2.169940 6.362689 5.200329 5.134765 3.089087 5.265681 0.000000 3.299153 2.112884 2.112926 3.850334 4.780050 2.609434 2.609561 4.046762 4.046739 1.118590 2.218324 5.073256 4.425945 4.425519 5.072400 2.835498 2.832659 2.381606 2.381204 4.537733 4.538776 0.000000 4.779770 2.620130 2.616711 6.141134 5.591515 4.055688 4.053553 4.924979 4.921569 2.127460 1.107473 6.383077 5.089809 5.082735 6.380429 2.175679 2.175601 4.578541 4.575788 4.772664 4.771417 3.091154 0.000000 4.280840 4.613688 6.412824 4.537338 4.250541 3.500043 6.094375 2.181264 7.151187 5.915312 7.018270 1.104741 2.724909 8.538963 7.302595 7.018375 8.388806 3.811787 6.400386 2.553192 7.075390 6.033282 7.088845 0.000000 2.853978 4.180432 5.388199 3.090570 2.664493 2.878445 4.773643 2.206104 5.647230 5.250058 6.569457 1.104592 3.517568 7.108674 5.620301 6.940045 7.775657 3.296398 5.125562 2.467182 5.607950 5.365194 6.649947 1.782128 0.000000 3.516451 4.156908 5.711079 3.217632 4.048109 2.782320 5.194444 2.207298 6.381612 5.174133 6.450160 1.106342 2.887043 7.678919 6.441715 6.492657 7.645862 2.615261 5.222579 3.100443 6.577901 4.990283 6.776526 1.787140 1.799779 0.000000 4.613526 3.351854 5.592032 4.910313 5.453556 2.817809 5.751171 2.200220 7.188618 4.485064 5.234253 2.806502 1.107354 8.206870 7.776682 4.699432 6.587868 2.641946 5.802547 3.102838 7.321967 4.395485 5.591992 3.037724 3.857732 2.696293 0.000000 5.089271 3.872551 6.196711 5.755081 5.438872 3.485932 6.443154 2.188345 7.713655 5.271390 5.896108 2.802967 1.105010 8.857789 8.325545 5.457074 7.395779 3.828793 6.770337 2.506546 7.593501 5.519893 5.923439 2.516526 3.768716 3.268799 1.787939 0.000000 4.587542 2.518657 4.913466 5.473539 5.276410 2.748812 5.466960 2.200953 6.815740 3.797635 4.193449 3.520091 1.102701 7.742946 7.689544 3.672862 5.695826 3.115578 5.780693 2.533262 6.745393 4.127561 4.278111 3.756582 4.373406 3.883119 1.792708 1.790897 0.000000 4.612698 5.588925 3.348188 4.908873 5.453137 5.748966 2.816090 7.186636 2.200223 4.480385 5.226539 7.775402 8.204489 1.107352 2.807875 6.582670 4.690124 5.800413 2.640448 7.319873 3.102936 4.391137 5.580834 8.849010 7.425690 7.789321 8.349918 9.200161 8.070480 0.000000 5.088689 6.198075 3.873678 5.751785 5.437865 6.443253 3.485977 7.713676 2.188293 5.271932 5.895117 8.323928 8.858776 1.105005 2.801372 7.395865 5.457028 6.770057 3.828270 7.593846 2.507771 5.519960 5.918719 9.329450 7.824699 8.548096 9.202894 9.757150 8.695553 1.787950 0.000000 4.587495 4.914311 2.519653 5.473626 5.274173 5.467507 2.750592 6.815323 2.201102 3.798883 4.192023 7.688583 7.743969 1.102710 3.520171 5.696014 3.673832 5.782627 3.119039 6.743392 2.532387 4.130421 4.270707 8.688320 7.408615 7.908533 8.075173 8.694781 7.420059 1.792641 1.790911 0.000000 2.854791 5.390702 4.181317 3.085816 2.667704 4.774929 2.877942 5.649325 2.206150 5.250739 6.569716 5.619867 7.110436 3.517601 1.104552 7.776974 6.939057 5.124673 3.294558 5.612767 2.467397 5.364416 6.649538 6.562625 4.821528 5.836124 7.426265 7.827003 7.410679 3.858702 3.767757 4.373465 0.000000 3.518554 5.712418 4.156726 3.216263 4.051622 5.195973 2.781992 6.384002 2.207308 5.173459 6.447935 6.443746 7.680342 2.886823 1.106310 7.645948 6.487881 5.222589 2.613795 6.581906 3.100436 4.988648 6.772798 7.492193 5.839526 6.396598 7.790684 8.550345 7.908465 2.697442 3.266224 3.883811 1.799575 0.000000 4.281225 6.414345 4.613970 4.534138 4.251695 6.095104 3.499611 7.152362 2.180999 5.915273 7.016940 7.301990 8.540139 2.724785 1.104712 8.388827 7.016361 6.399870 3.810730 7.078221 2.552663 6.032433 7.085310 8.273147 6.562197 7.489683 8.850165 9.330682 8.689359 3.040145 2.514498 3.755742 1.782164 1.787312 0.000000 2.332406 4.813231 4.813977 0.990703 2.845129 3.557458 3.558931 4.167600 4.170165 5.098907 6.632080 3.580870 5.481210 5.485337 3.584982 7.340349 7.338981 3.455518 3.458248 4.635439 4.635679 4.831282 6.987334 4.550360 2.969693 3.357079 5.469147 6.153742 6.115931 5.474852 6.156622 6.120507 2.971078 3.364326 4.554492 0.000000 5.671669 3.323420 4.166252 6.308396 6.992773 4.317388 5.153490 5.221919 6.482293 2.821082 2.200967 6.503924 4.777193 6.605890 7.671591 1.107518 2.816876 4.099108 5.020278 5.677003 6.789992 2.670256 3.104722 7.196563 7.124995 6.436637 4.654820 5.733107 4.029197 6.600286 7.651126 5.981530 7.965004 7.630332 8.575368 7.272766 0.000000 6.493111 3.880981 4.608190 7.487044 7.566792 5.202557 5.900273 5.912772 7.027946 3.491390 2.186629 7.374202 5.422789 7.053945 8.401040 1.104822 2.792896 5.321488 6.044292 6.065884 7.097602 3.853649 2.521315 7.961198 7.954451 7.538584 5.598854 6.218745 4.439466 7.262498 7.986686 6.229401 8.700046 8.559034 9.201021 8.419570 1.785035 0.000000 5.287726 2.533540 4.111409 6.271891 6.318925 3.716829 5.193311 4.212707 6.500596 2.775316 2.200243 5.669028 3.631284 6.911945 7.724133 1.102462 3.518812 3.893358 5.396308 4.442400 6.540077 3.167954 2.522554 6.199158 6.328996 5.864628 3.860161 4.445513 2.660427 7.164420 7.900339 6.285934 7.819260 7.895089 8.636250 7.148734 1.791615 1.791674 0.000000 5.671667 4.165590 3.326639 6.306438 6.993619 5.151773 4.319184 6.480559 5.225109 2.821130 2.200943 7.670306 6.604149 4.780563 6.504777 2.816114 1.107527 5.017898 4.098649 6.787727 5.682928 2.667902 3.104637 8.574048 7.963945 7.629423 6.602293 7.648295 5.977076 4.651496 5.738213 4.037662 7.125969 6.434863 7.198162 7.272505 2.625799 3.153773 3.832762 0.000000 6.491967 4.609239 3.879933 7.484500 7.566147 5.900078 5.200623 7.028764 5.910417 3.490929 2.186720 8.401651 7.057265 5.417570 7.370600 2.793644 1.104831 6.044204 5.317692 7.096959 6.066900 3.851900 2.520766 9.202311 8.699243 8.560512 7.270289 7.988354 6.231517 5.587170 6.215911 4.436638 7.952550 7.532573 7.957319 8.418312 3.156001 2.577119 3.805128 1.785017 0.000000 5.284960 4.111979 2.532837 6.265546 6.317926 5.191213 3.713229 6.499948 4.210131 2.773594 2.200290 7.722236 6.913153 3.625971 5.664284 3.518827 1.102476 5.392760 3.885986 6.539671 4.444990 3.162505 2.523003 8.635274 7.816465 7.892666 7.168332 7.900496 6.286674 3.846462 4.443737 2.659140 6.326028 5.856288 6.194884 7.145187 3.832994 3.804948 4.372386 1.791651 1.791710 0.000000 C12H25O4P 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 0 239.0997609999999 AuxInfo=1/0/N:16,17,12,13,14,15,11,8,9,10,6,7,4,5,2,3,1/E:(1,2)(3,4,5,6)(8,9)(11,12)(15,16)/CRV:14.1,17.4/rA:42P4OOOO1CCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s1s2;s1s3;s6;s7;s2s3;s10;s8;s8;s9;s9;s11;s11;s6;s7;s8;s9;s10;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s4;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4219825 0.4023557 0.2243643 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= 59771 LenC2= 11219 LenP2D= 34959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.09D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1112.69074175810 -1112.35222925413 0.338512503963 -1112.87573152723 -0.523502273099 -1111.59460758582 1.281123941409 -1113.28507263930 -1.690465053476 -1113.32549515487 -0.040422515574 -1113.32950277670 -0.004007621831 -1113.33008887058 -0.000586093873 -1113.33017699136 -0.000088120783 -1113.33018081694 -0.000003825577 -1113.33021146638 -0.000030649444 -1113.33021046628 0.000001000101 -1113.33021202132 -0.000001555038 -1113.33021214825 -0.000000126929 -1113.33021217623 -0.000000027982 -1113.33021217740 -0.000000001168 -1113.33021217751 -0.000000000114 -1113.33021217749 0.000000000022 -1113.33021218 18 1.108412290628e+03 -5.739316635138e+03 1.954706991060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346957213. IVT= 178162 IEndB= 178162 NGot= 2818572288 MDV= 2477619456 LenX= 2477619456 LenY= 2477567031 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791241. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 1.80D+02 5.37D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 5.04D+01 1.85D+00. 126 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 6.09D-02 5.00D-02. 126 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 2.37D-05 4.30D-04. 63 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 2.00D-09 3.76D-06. 5 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 1.56D-13 5.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 572 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.137 -0.004 184.820 0.004 0.865 130.934 269.322 -0.032 286.219 0.019 11.486 270.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600S 2017-08-22T09:24:50.000+02:00 -76.45310 -18.78725 -18.78722 -18.78060 -18.73221 -10.00820 -9.97337 -9.97331 -9.91570 -9.91567 -9.91345 -9.88633 -9.88631 -9.88495 -9.88488 -9.88425 -9.88424 -6.42702 -4.64499 -4.64259 -4.64074 -0.98853 -0.93482 -0.93198 -0.86234 -0.75580 -0.73374 -0.72332 -0.66290 -0.62489 -0.62243 -0.61715 -0.61046 -0.60113 -0.54854 -0.52248 -0.51261 -0.50476 -0.47551 -0.45871 -0.45509 -0.42690 -0.42522 -0.40278 -0.39384 -0.39124 -0.38185 -0.37904 -0.36656 -0.35437 -0.35416 -0.34451 -0.33919 -0.33809 -0.33204 -0.33079 -0.32091 -0.31510 -0.30840 -0.30671 -0.30277 -0.30151 -0.29508 -0.29334 -0.29096 -0.28598 -0.28039 -0.26453 -0.24828 -0.24534 -0.22873 -0.19705 -0.02392 -0.00981 0.02475 0.03571 0.06132 0.06207 0.08240 0.08426 0.08839 0.10417 0.10623 0.10971 0.11781 0.12107 0.12590 0.12612 0.13198 0.13374 0.13739 0.14497 0.14573 0.15234 0.15363 0.15977 0.16401 0.16737 0.17424 0.17533 0.18545 0.18627 0.18862 0.18974 0.19510 0.20181 0.20322 0.20426 0.22039 0.22190 0.23253 0.23266 0.25107 0.25682 0.26029 0.26979 0.27272 0.28681 0.28970 0.29321 0.29373 0.31281 0.32328 0.32715 0.33614 0.33844 0.34507 0.34774 0.35888 0.36641 0.37141 0.38139 0.38667 0.39725 0.39925 0.41054 0.42253 0.42440 0.43082 0.45014 0.45772 0.48564 0.48722 0.48796 0.48807 0.50578 0.52788 0.53954 0.55863 0.57815 0.58483 0.60137 0.63115 0.66234 0.72307 0.73905 0.77263 0.78562 0.79902 0.80586 0.83984 0.84088 0.85135 0.85638 0.87809 0.89269 0.90481 0.92572 0.95127 0.95203 0.96149 0.96328 0.99334 1.01101 1.01763 1.02466 1.03291 1.04808 1.05105 1.05481 1.07076 1.07408 1.09907 1.10608 1.12001 1.12042 1.14720 1.15189 1.16048 1.16174 1.17221 1.19304 1.21926 1.22642 1.24558 1.27596 1.29464 1.30799 1.31103 1.33588 1.37754 1.39486 1.42248 1.56432 1.65928 1.72106 1.83105 4.72123 4.79766 4.89130 6.36576 22.44360 22.50209 22.53592 22.57369 22.59502 22.62944 22.62966 22.64516 22.64823 22.66662 22.67303 22.67893 41.44850 41.52014 41.53307 41.58498 166.75188 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 P O O O O 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 1.087700 -0.244004 -0.244166 -0.683948 -0.625034 -0.356603 -0.356948 -0.071856 -0.072000 0.098978 -0.129153 -0.721967 -0.701292 -0.701155 -0.721376 -0.704610 -0.704738 0.268071 0.268288 0.248337 0.248370 0.179262 0.236901 0.218341 0.256019 0.210925 0.199397 0.218664 0.244487 0.199361 0.218590 0.244445 0.255841 0.210995 0.218188 0.384090 0.197880 0.218428 0.245417 0.197883 0.218513 0.245480 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 P O O O O C C C C C C C C C C C C 1.087700 -0.244004 -0.244166 -0.299858 -0.625034 -0.088532 -0.088660 0.176480 0.176370 0.278240 0.107748 -0.036683 -0.038745 -0.038758 -0.036352 -0.042885 -0.042862 0.00000 -2.18435330e-03 5.89270265e-01 1.14327248e+00 1.89137139e+02 -4.21530402e-03 1.84820118e+02 4.38466370e-03 8.65210787e-01 1.30934190e+02 -9.8025 0.0010 0.0012 0.0018 10.3915 12.3296 33.2225 49.2517 54.5176 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2220 49.2256 54.4505 71.1888 90.0025 96.4134 105.5764 109.3811 131.1135 171.6739 179.4059 190.1243 201.0154 209.1062 217.2339 218.5939 229.1241 233.5150 234.9490 240.3720 255.5739 284.5410 291.7779 336.2849 344.8634 367.6117 377.4183 387.4653 413.7189 414.1018 442.3496 473.7635 526.8558 546.9066 602.9680 654.3310 688.7336 702.7911 838.1575 855.7359 872.6740 896.3176 902.2135 917.9561 924.6311 926.5734 933.6209 940.0648 953.4659 958.8882 966.0634 966.1363 969.2276 979.2210 1032.9762 1039.0495 1108.8456 1130.2487 1132.9493 1135.9311 1142.3269 1164.1485 1184.2352 1185.6035 1203.9722 1205.4853 1220.1631 1256.0225 1263.6070 1295.7059 1305.2277 1307.3536 1309.6147 1329.1595 1345.8466 1352.0446 1368.1455 1374.4468 1377.4419 1378.6436 1394.8176 1396.6534 1400.2355 1463.4498 1464.0730 1467.0038 1469.6508 1472.5153 1473.9122 1478.8583 1482.0553 1483.0741 1492.0912 1497.8220 1498.9418 2892.7349 2949.0955 2952.7698 2976.0291 2976.2253 2976.9983 2978.4145 2978.6644 2979.9579 3008.9069 3009.2394 3009.9909 3065.8195 3068.8459 3068.9468 3074.5516 3078.1545 3078.5636 3079.8679 3080.2709 3097.9723 3098.0960 3098.6502 3101.6754 3597.7483 3.7726 2.5254 2.7077 3.0559 4.0019 3.0713 3.3318 3.5445 3.2395 3.8664 3.7118 1.3669 1.3907 1.8359 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