Gaussian 09 GINC-KIMIK2025 CBGUSER 000129986 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.1207609999998 0 1 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12839.inp" -scrdir="/scratch/" chk=000129986.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129986 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 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 3 5 6 8 14 17 16 20 38 41 42 23 14 18 19 18 21 22 19 24 34 23 24 24 39 40 15 25 16 26 27 17 28 20 29 30 31 21 32 33 23 35 36 37 1.6212 1.6171 1.6171 1.5008 1.4377 1.4374 1.4124 1.4183 0.9725 0.981 0.9809 1.2266 1.4439 1.4742 1.3958 1.4723 1.3844 1.4376 1.3651 1.3807 1.0131 1.392 1.3131 1.3712 1.0141 1.0141 1.5189 1.0955 1.5118 1.0938 1.0975 1.5198 1.0961 1.5183 1.0975 1.094 1.0952 1.3476 1.0943 1.0939 1.4843 1.0951 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 14 1 20 1 1 14 14 18 18 18 21 19 19 24 23 24 24 39 2 2 2 9 9 15 14 14 14 16 16 26 3 3 3 15 15 17 2 2 2 16 16 20 9 9 9 10 10 30 9 9 11 4 4 4 17 17 32 10 10 19 10 10 10 35 35 36 7 7 12 11 11 12 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 5 6 8 6 8 8 17 16 38 41 42 18 19 19 21 22 22 24 34 34 24 39 40 40 9 15 25 15 25 25 16 26 27 26 27 27 15 17 28 17 28 28 16 20 29 20 29 29 10 30 31 30 31 31 11 21 21 17 32 33 32 33 33 19 23 23 35 36 37 36 37 37 12 21 21 12 13 13 103.6877 103.0511 114.8942 103.2945 115.3146 114.9809 108.7826 118.6396 107.5242 118.928 118.9285 121.6283 127.7597 109.9864 108.7325 121.663 129.5179 119.6191 118.0885 122.2922 120.1909 121.1767 121.4272 117.3961 110.2406 106.6925 108.0963 110.5553 109.9045 111.2744 102.2929 113.2077 110.0523 113.4528 110.1148 107.6666 111.4014 112.3846 109.5241 101.3703 110.6144 111.353 106.0508 109.5539 107.0343 113.4 111.2541 109.3037 101.768 111.3677 111.5889 110.4997 110.273 111.0045 132.1739 108.1597 119.6639 108.8429 107.6286 108.4568 111.837 111.2107 108.7448 111.3087 128.0826 120.6014 111.1945 110.5678 110.6821 107.8797 107.6579 108.7491 123.2223 120.5864 116.1913 123.7321 113.6607 122.6072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 8 3 6 8 3 5 8 17 17 17 14 14 14 1 1 1 38 38 38 18 18 18 19 19 19 14 14 14 19 19 19 14 14 18 18 21 21 21 22 22 22 18 18 22 22 18 18 18 21 21 21 24 24 34 34 19 19 34 34 24 24 23 23 39 39 40 40 2 2 2 9 9 9 25 25 25 14 14 14 26 26 26 27 27 27 3 3 3 15 15 15 28 28 28 2 2 2 16 16 16 29 29 29 9 9 11 11 10 10 19 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 3 3 3 5 5 5 6 6 6 14 14 14 17 17 17 16 16 16 20 20 20 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 19 19 19 19 24 24 24 24 23 23 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 16 16 16 41 41 41 42 42 42 9 15 25 16 20 29 15 17 28 17 32 33 2 15 25 2 15 25 10 30 31 10 30 31 11 21 11 21 9 30 31 9 30 31 19 23 19 23 35 36 37 35 36 37 9 21 9 21 12 13 12 13 7 21 11 13 11 12 11 12 16 26 27 16 26 27 16 26 27 3 17 28 3 17 28 3 17 28 2 20 29 2 20 29 2 20 29 4 32 33 4 32 33 4 32 33 10 23 10 23 7 12 7 12 173.2654 65.8432 -59.9945 174.99 -77.7704 48.5151 -173.6134 78.6666 -47.8315 -112.8056 7.2775 127.0462 17.1047 139.8385 -101.755 59.9949 172.9757 -62.702 -58.6575 62.7311 -179.7831 10.5604 -107.1644 129.6125 -159.4326 82.8426 -40.3805 -173.7136 68.5352 -56.1281 -2.1194 -119.8706 115.466 -6.7606 172.6438 -177.7022 1.7022 1.8041 120.1781 -116.7257 178.7234 -62.9026 60.1936 -0.9159 178.0958 -177.5164 1.4953 6.125 -113.6909 125.7377 -177.658 62.5262 -58.0452 179.6714 0.3227 -0.5077 -179.8564 -0.2334 179.7346 179.9535 -0.0785 -179.6108 0.3333 -0.1125 179.9223 179.9911 -0.0404 0.0494 -179.9821 -28.5432 -150.9974 88.4717 91.3371 -31.117 -151.6479 -146.2376 91.3083 -29.2226 157.0753 37.3377 -80.856 -80.6373 159.6251 41.4314 40.1053 -79.6323 162.174 -153.3078 86.4285 -37.269 -34.2718 -154.5355 81.7671 83.3875 -36.8763 -160.5737 61.2707 -57.5115 -179.3055 179.5263 60.744 -61.0499 -55.7168 -174.4991 63.7069 -0.4833 -179.5795 179.0088 -0.0874 0.7772 -179.1685 179.7075 -0.2382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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= 17020 NPrTT= 86462 LenC2= 14365 LenP2D= 44395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.20D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00094 0.00248 0.00314 0.00371 0.00566 0.00620 0.00722 0.00817 0.00976 0.01157 0.01379 0.01493 0.01637 0.01782 0.01822 0.02117 0.02204 0.02276 0.02354 0.02454 0.02809 0.03215 0.03549 0.04323 0.04657 0.04806 0.04895 0.05314 0.05439 0.05682 0.05914 0.05988 0.06625 0.07002 0.07126 0.07279 0.07488 0.07859 0.07958 0.08655 0.08783 0.09117 0.09403 0.10883 0.11655 0.12175 0.12919 0.13903 0.14073 0.15013 0.15370 0.15694 0.15844 0.15996 0.16023 0.16065 0.16113 0.16287 0.16488 0.16576 0.17173 0.18347 0.19967 0.20372 0.21274 0.21628 0.22239 0.23441 0.23506 0.23953 0.24599 0.24931 0.25170 0.25284 0.25398 0.27564 0.29847 0.29960 0.30603 0.32502 0.33251 0.33926 0.33990 0.34003 0.34042 0.34143 0.34218 0.34253 0.34288 0.34322 0.34379 0.34473 0.34526 0.34680 0.36413 0.37648 0.39436 0.40123 0.41014 0.41982 0.43468 0.43885 0.44867 0.45304 0.45554 0.46003 0.46616 0.47140 0.47942 0.47966 0.50449 0.51200 0.51319 0.51828 0.52754 0.52958 0.62636 0.70892 0.90945 RFO step: Lambda=-1.76220221D-08. 1 2 0.00102623 0.00000065 0.00000039 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.24235 3.23180 3.23632 3.00201 2.88084 2.82513 2.80950 2.75892 1.87466 1.87325 1.87129 2.40684 2.71328 2.82096 2.65568 2.80997 2.70043 2.77504 2.62301 2.67312 1.93356 2.70725 2.49976 2.62506 1.92317 1.92233 2.90164 2.08803 2.92486 2.08060 2.08362 2.92446 2.09212 2.90088 2.08711 2.08990 2.13299 2.60935 2.10380 2.08496 2.76385 2.08773 2.10890 2.08207 1.75948 1.72715 2.06374 1.78302 2.03168 2.04604 1.89547 2.06891 1.87648 1.99972 2.02332 2.25360 2.15293 1.85942 1.86645 2.04258 2.11613 2.01973 2.09549 2.12724 2.13841 2.01501 2.13751 2.07886 1.96892 1.80128 1.78595 2.00687 1.90795 1.97913 1.81219 1.99492 1.89289 1.98299 1.88543 1.89070 1.96444 1.86004 1.89017 1.83904 1.95825 1.95001 1.85372 1.91141 1.86557 1.98923 1.91829 1.92057 1.79271 1.94358 1.94841 1.95296 1.92988 1.89569 2.20722 1.93330 2.14133 1.93841 1.94131 1.84448 1.91581 1.91946 1.90297 1.88942 2.27855 2.11105 1.92305 1.95734 1.88370 1.89616 1.90925 1.89374 2.12446 2.16716 1.99148 2.16390 2.01948 2.09954 2.96126 1.14068 -1.08679 1.72742 -2.78022 -0.52842 -3.08455 1.39760 -0.84516 -1.67510 0.50143 2.56013 -0.17248 1.98306 -2.22002 1.36798 -2.90763 -0.80720 -0.95911 1.18024 -3.04012 1.80613 -0.25329 -2.50251 -1.10946 3.11430 0.86508 2.98173 0.88880 -1.23335 -0.35637 -2.44931 1.71172 -0.01590 -3.10292 -2.97514 0.22103 0.36942 2.45584 -1.71165 2.80991 -1.38686 0.72884 -0.25339 2.98763 -2.65797 0.58304 1.19969 -0.91480 -2.99977 -2.74825 1.42044 -0.66453 -3.06350 0.01745 0.37508 -2.82716 0.00512 -3.11216 2.84383 -0.27345 -3.12692 0.02802 -0.02886 3.08736 3.10539 -0.01285 -0.38004 2.78490 -0.62449 -2.79433 1.37771 1.52710 -0.64275 -2.75389 -2.54270 1.57064 -0.54050 2.54892 0.52868 -1.59697 -1.55672 2.70622 0.58057 0.54141 -1.47883 2.67870 -2.31445 1.86273 -0.30238 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-0.00028 -0.00026 -0.00028 -0.00001 -0.00013 0.00011 -0.00001 -0.00015 -0.00019 0.00000 -0.00003 3.24237 3.23172 3.23633 3.00200 2.88080 2.82512 2.80942 2.75897 1.87468 1.87324 1.87128 2.40681 2.71326 2.82092 2.65574 2.80998 2.70040 2.77497 2.62303 2.67311 1.93357 2.70731 2.49979 2.62509 1.92318 1.92234 2.90171 2.08803 2.92487 2.08061 2.08362 2.92448 2.09211 2.90087 2.08712 2.08990 2.13300 2.60934 2.10380 2.08496 2.76385 2.08773 2.10891 2.08207 1.75923 1.72709 2.06403 1.78328 2.03159 2.04588 1.89554 2.06907 1.87644 1.99967 2.02326 2.25348 2.15294 1.85937 1.86641 2.04260 2.11623 2.01973 2.09548 2.12715 2.13838 2.01492 2.13742 2.07876 1.96905 1.80132 1.78599 2.00685 1.90785 1.97908 1.81223 1.99479 1.89294 1.98299 1.88545 1.89072 1.96446 1.86002 1.89017 1.83903 1.95823 1.95004 1.85374 1.91135 1.86559 1.98931 1.91827 1.92053 1.79270 1.94363 1.94840 1.95294 1.92986 1.89570 2.20724 1.93328 2.14133 1.93836 1.94129 1.84451 1.91586 1.91945 1.90297 1.88943 2.27852 2.11106 1.92306 1.95738 1.88374 1.89614 1.90923 1.89369 2.12445 2.16717 1.99148 2.16392 2.01947 2.09954 2.96049 1.13971 -1.08770 1.72857 -2.77914 -0.52740 -3.08239 1.39999 -0.84276 -1.67551 0.50109 2.55976 -0.17218 1.98342 -2.21973 1.36801 -2.90762 -0.80717 -0.95858 1.18079 -3.03957 1.80480 -0.25475 -2.50379 -1.10982 3.11382 0.86478 2.98233 0.88940 -1.23281 -0.35662 -2.44955 1.71143 -0.01666 -3.10355 -2.97510 0.22120 0.36967 2.45614 -1.71137 2.81029 -1.38643 0.72925 -0.25354 2.98761 -2.65821 0.58294 1.19962 -0.91489 -2.99984 -2.74824 1.42044 -0.66451 -3.06330 0.01751 0.37564 -2.82673 0.00507 -3.11201 2.84342 -0.27366 -3.12692 0.02806 -0.02885 3.08716 3.10531 -0.01274 -0.38104 2.78409 -0.62426 -2.79406 1.37800 1.52750 -0.64230 -2.75342 -2.54251 1.57087 -0.54025 2.54884 0.52862 -1.59705 -1.55693 2.70604 0.58037 0.54125 -1.47897 2.67855 -2.31460 1.86259 -0.30252 -0.22387 -2.32986 1.78821 1.90711 -0.19889 -2.36400 1.04967 -1.10434 3.08519 3.12315 0.96914 -1.12452 -0.99613 3.13304 1.03938 0.01944 3.07285 -3.06988 -0.01647 -0.10255 3.02528 -3.13385 -0.00602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.005311 0.001026 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.975845e-08 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 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 3 5 6 8 14 17 16 20 38 41 42 23 14 18 19 18 21 22 19 24 34 23 24 24 39 40 15 25 16 26 27 17 28 20 29 30 31 21 32 33 23 35 36 37 1.7158 1.7102 1.7126 1.5886 1.5245 1.495 1.4867 1.46 0.992 0.9913 0.9902 1.2736 1.4358 1.4928 1.4053 1.487 1.429 1.4685 1.388 1.4146 1.0232 1.4326 1.3228 1.3891 1.0177 1.0173 1.5355 1.1049 1.5478 1.101 1.1026 1.5476 1.1071 1.5351 1.1045 1.1059 1.1287 1.3808 1.1133 1.1033 1.4626 1.1048 1.116 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 14 1 20 1 1 14 14 18 18 18 21 19 19 24 23 24 24 39 2 2 2 9 9 15 14 14 14 16 16 26 3 3 3 15 15 17 2 2 2 16 16 20 9 9 9 10 10 30 9 9 11 4 4 4 17 17 32 10 10 19 10 10 10 35 35 36 7 7 12 11 11 12 1 1 1 1 1 1 2 3 4 5 6 9 9 9 10 10 10 11 11 11 12 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 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 5 6 8 6 8 8 17 16 38 41 42 18 19 19 21 22 22 24 34 34 24 39 40 40 9 15 25 15 25 25 16 26 27 26 27 27 15 17 28 17 28 28 16 20 29 20 29 29 10 30 31 30 31 31 11 21 21 17 32 33 32 33 33 19 23 23 35 36 37 36 37 37 12 21 21 12 13 13 100.8107 98.9584 118.2434 102.1597 116.4065 117.2297 108.6023 118.5401 107.5144 114.5754 115.9275 129.1219 123.3535 106.5371 106.9394 117.0314 121.2455 115.722 120.0625 121.8821 122.5221 115.4515 122.4704 119.1097 112.811 103.2057 102.3275 114.9853 109.3178 113.396 103.8308 114.3006 108.4547 113.617 108.0273 108.3289 112.5544 106.5725 108.2989 105.369 112.1992 111.7274 106.2106 109.5156 106.8895 113.9742 109.9096 110.0405 102.7146 111.3587 111.6359 111.8964 110.5742 108.6151 126.4645 110.7702 122.689 111.0628 111.229 105.6809 109.7679 109.9767 109.0322 108.2557 130.5514 120.9544 110.1825 112.1476 107.9281 108.6418 109.3921 108.5032 121.7224 124.1693 114.1035 123.9826 115.7078 120.295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 8 3 6 8 3 5 8 17 17 17 14 14 14 1 1 1 38 38 38 18 18 18 19 19 19 14 14 14 19 19 19 14 14 18 18 21 21 21 22 22 22 18 18 22 22 18 18 18 21 21 21 24 24 34 34 19 19 34 34 24 24 23 23 39 39 40 40 2 2 2 9 9 9 25 25 25 14 14 14 26 26 26 27 27 27 3 3 3 15 15 15 28 28 28 2 2 2 16 16 16 29 29 29 9 9 11 11 10 10 19 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 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 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 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 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 3 3 3 5 5 5 6 6 6 14 14 14 17 17 17 16 16 16 20 20 20 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 19 19 19 19 24 24 24 24 23 23 24 24 24 24 24 24 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 16 16 16 41 41 41 42 42 42 9 15 25 16 20 29 15 17 28 17 32 33 2 15 25 2 15 25 10 30 31 10 30 31 11 21 11 21 9 30 31 9 30 31 19 23 19 23 35 36 37 35 36 37 9 21 9 21 12 13 12 13 7 21 11 13 11 12 11 12 16 26 27 16 26 27 16 26 27 3 17 28 3 17 28 3 17 28 2 20 29 2 20 29 2 20 29 4 32 33 4 32 33 4 32 33 10 23 10 23 7 12 7 169.6675 65.3561 -62.2687 98.9741 -159.295 -30.2761 -176.732 80.0765 -48.4241 -95.9762 28.7296 146.6844 -9.8822 113.6208 -127.198 78.3797 -166.595 -46.2492 -54.953 67.6227 -174.1862 103.4836 -14.5125 -143.3835 -63.5675 178.4365 49.5655 170.8408 50.9245 -70.666 -20.4186 -140.3349 98.0746 -0.9112 -177.7841 -170.463 12.6641 21.1664 140.7093 -98.0702 160.9961 -79.4611 41.7594 -14.518 171.1784 -152.2904 33.406 68.7374 -52.4144 -171.8741 -157.463 81.3852 -38.0745 -175.5255 0.9999 21.4905 -161.9841 0.2933 -178.3136 162.9394 -15.6674 -179.1596 1.6052 -1.6533 176.8929 177.926 -0.7362 -21.7747 159.5632 -35.7807 -160.1036 78.937 87.4962 -36.8267 -157.7861 -145.686 89.9911 -30.9683 146.0421 30.291 -91.4999 -89.1937 155.0552 33.2642 31.0205 -84.7306 153.4785 -132.608 106.7264 -17.3253 -12.818 -133.4836 102.4647 109.2782 -11.3874 -135.4391 60.1602 -63.2567 176.7865 178.9605 55.5435 -64.4132 -57.0583 179.5248 59.568 1.1145 176.0692 -175.8975 -0.9428 -5.8671 173.3466 -179.5566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 345.1207609999998 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.905053 0.000000 1.621200 3.586740 0.000000 6.028207 2.815587 4.446022 0.000000 1.617078 6.115207 2.546356 6.739635 0.000000 1.617143 5.390093 2.535254 6.313238 2.536293 0.000000 8.748040 6.805886 8.551798 8.811192 10.344230 8.247193 0.000000 1.500789 5.171185 2.632306 6.865267 2.634906 2.630101 8.409789 0.000000 5.154454 2.363941 4.450588 4.855282 6.692836 5.255380 4.577398 5.028800 0.000000 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1.389124 4.421336 5.926772 6.506924 5.853560 4.645978 2.373163 5.900195 2.750081 5.215219 2.416590 0.000000 5.613442 2.064988 4.446902 4.929677 6.896579 6.357089 6.296158 5.560330 2.081362 4.295615 2.869339 5.116467 4.920779 1.104937 2.219456 3.361573 3.276351 3.448534 2.739136 4.387466 3.995610 5.717001 5.123599 4.225064 0.000000 3.453464 3.386925 3.068038 5.683838 5.047401 4.116303 7.081914 3.077275 2.710020 4.157232 4.997394 6.795068 7.328389 2.227407 1.101007 2.230070 3.424829 2.834579 4.086395 4.488030 4.775847 5.197037 6.208493 6.308552 2.815474 0.000000 3.478604 2.772406 2.562217 5.284273 4.663621 4.619546 8.074972 3.389269 3.393075 5.429099 5.091639 7.281813 7.238075 2.155300 1.102606 2.160463 2.885261 4.112830 4.616989 4.337170 5.670879 6.619828 7.021584 6.493330 2.387672 1.786471 0.000000 2.868740 3.119751 2.114139 4.055618 4.292336 2.665770 7.266932 3.608410 3.231392 4.416696 5.400694 7.098972 7.687581 2.966002 2.217230 1.107100 2.211132 2.974394 4.466415 2.618987 5.046854 5.073004 6.454303 6.665466 4.019903 2.476590 3.065427 0.000000 4.119544 2.101007 2.407378 2.709323 4.710687 4.648087 8.499333 5.123145 4.250030 6.249438 5.293523 7.482173 7.127796 3.217243 3.069475 2.186059 1.104453 4.964058 5.106705 2.176758 6.211396 7.231361 7.406690 6.592710 3.819526 4.097205 3.118667 3.017149 0.000000 4.951367 4.118361 4.630647 5.848927 6.639951 4.849771 5.251611 4.730183 2.157320 2.158870 4.518674 5.596615 6.812424 2.950221 2.863128 3.403446 4.279948 1.105927 3.206511 4.678009 3.233532 2.976821 4.638268 5.538176 3.692315 2.263128 3.870787 2.945617 5.281801 0.000000 5.161377 3.609198 4.499004 4.466228 6.697695 4.691032 4.924483 5.485770 2.178290 2.159804 4.191842 5.201042 6.395613 3.080826 3.321677 3.138733 3.534612 1.128729 2.940093 3.359196 2.946342 2.696893 4.284520 5.148173 4.064836 3.265168 4.419907 2.450734 4.628705 1.814948 0.000000 5.165483 2.750932 3.947755 2.132593 6.273825 4.730613 6.228389 6.069156 3.216100 4.198335 4.394031 5.823054 6.312159 3.365420 3.734190 2.806156 2.179877 3.246868 3.747210 1.113285 4.284770 4.769311 5.385673 5.407052 4.357892 4.315232 4.580994 2.490559 3.097210 3.977295 2.428303 0.000000 4.589012 3.434172 3.335922 2.054146 5.257498 4.135802 8.031628 5.860581 4.671382 5.888138 5.890072 7.529738 7.721612 4.356835 4.268335 2.874727 2.175091 4.751590 5.388918 1.103315 6.055910 6.406446 7.177356 6.978482 5.308477 4.971214 4.845888 2.747681 2.511621 5.232869 3.905874 1.804939 0.000000 7.534768 2.646725 6.124637 4.317886 8.747832 7.916756 5.152074 7.792163 2.771954 4.367985 1.023198 3.322612 2.601621 2.801502 4.322094 4.863420 4.058046 4.128657 2.096783 4.443343 3.330943 5.668003 3.881057 2.139351 2.545631 4.973949 4.715276 5.291258 4.642842 4.922248 4.534118 4.276772 5.543864 0.000000 7.384642 6.416721 7.207983 7.386163 9.035416 6.755039 4.017161 7.228058 4.203931 2.120482 5.720669 5.556477 7.533870 5.477743 5.719820 5.968281 6.586354 2.865545 4.393735 6.404483 3.408928 1.104778 4.166600 6.145647 6.146437 5.159837 6.759300 5.210990 7.676464 2.906146 3.091839 5.380298 6.879424 6.475906 0.000000 7.388383 5.793070 6.917949 6.120919 8.925451 6.603317 3.661502 7.606832 3.972232 2.153485 5.173740 4.988774 6.874713 5.256743 5.711201 5.609055 5.869458 2.780626 3.958333 5.318865 3.016939 1.115981 3.698000 5.541854 6.053372 5.469863 6.805487 4.814378 6.963161 3.367482 2.482629 4.215696 5.784116 5.860085 1.803926 0.000000 8.617749 6.560875 8.131604 7.310622 10.241226 8.045632 2.346180 8.587112 4.372319 2.089608 5.071278 4.241651 6.443700 5.797384 6.466729 6.743051 6.986270 3.430719 3.973169 6.640384 2.659304 1.101783 2.813771 5.103592 6.333985 6.130901 7.495601 6.109559 8.085320 3.940967 3.688504 5.570939 7.275836 5.964195 1.800770 1.799935 0.000000 6.573433 2.480439 4.971030 0.992027 7.387495 6.577876 6.909891 7.502226 4.103991 5.616773 3.983785 5.683366 5.258397 3.826000 4.668326 4.045108 2.593771 4.879611 4.151185 1.996829 5.084702 6.472133 5.852486 4.867908 4.366152 5.582520 5.132942 4.345176 2.912183 5.716150 4.452405 2.428371 2.872793 3.420387 7.271429 6.062709 7.040133 0.000000 11.044472 6.197600 9.677817 6.995987 12.313897 11.246918 4.757847 11.233280 5.725755 6.114567 3.280819 2.503780 1.017697 6.259753 7.792164 8.346672 7.503080 6.685584 4.411573 7.480499 4.688082 7.035418 3.934107 2.044614 5.906428 8.251952 8.234285 8.581195 8.090753 7.580677 7.134387 7.103244 8.550512 3.603857 8.001043 7.323344 6.735934 6.062641 0.000000 9.985306 5.042876 8.552655 6.229480 11.153571 10.403745 5.615454 10.168863 5.043356 6.083142 2.612677 3.263653 1.017251 5.199756 6.709603 7.339731 6.447987 6.284445 3.981211 6.701906 4.748761 7.257569 4.517359 2.117011 4.674418 7.294333 6.972510 7.772086 6.889642 7.092440 6.769584 6.534165 7.792795 2.487311 8.149988 7.548583 7.209988 5.245360 1.754359 0.000000 2.305973 6.574691 3.178286 7.518318 0.991281 3.550391 12.088524 2.936795 7.582512 9.118034 9.555140 11.661775 11.717204 6.596309 5.194009 4.606292 5.533077 7.642572 8.921693 6.457433 9.754060 9.825063 11.192753 10.958617 7.122621 5.361753 4.791673 4.997049 5.156862 7.160908 7.385494 7.019679 6.049106 9.116469 9.680226 9.668595 10.894258 7.964409 12.712761 11.463609 0.000000 2.323043 6.478847 3.535644 6.943608 3.058418 0.990242 10.094503 3.060989 6.500069 7.103108 8.843631 10.377715 11.163186 6.234044 4.976573 4.073426 5.316079 5.816843 7.790109 5.553284 8.114965 7.280174 9.516974 10.082951 7.158603 4.724181 5.397407 3.499242 5.637425 5.293559 5.265291 5.551660 5.017368 8.769472 6.952880 6.945971 8.377942 7.509914 12.041673 11.252597 3.876629 0.000000 0.4154079 0.1062232 0.0960006 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= 270 271 271 271 272 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 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 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= 17020 NPrTT= 86462 LenC2= 14158 LenP2D= 43738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.26D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 263 263 264 268 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1569.14366805929 -1569.15914339155 -0.015475332260 -1568.86171123568 0.297432155869 -1569.12165125192 -0.259940016235 -1569.81145173149 -0.689800479569 -1569.82861720879 -0.017165477304 -1569.86159491787 -0.032977709078 -1569.86894267627 -0.007347758399 -1569.86937799380 -0.000435317532 -1569.86962584917 -0.000247855366 -1569.86964173371 -0.000015884539 -1569.86964884997 -0.000007116267 -1569.86992163585 -0.000272785873 -1569.86992126984 0.000000366007 -1569.86992195562 -0.000000685781 -1569.86992237442 -0.000000418801 -1569.86992246440 -0.000000089978 -1569.86992246772 -0.000000003322 -1569.86992246795 -0.000000000225 -1569.86992246801 -0.000000000060 -1569.86992246801 -0.000000000007 -1569.86992247 21 1.565799068987e+03 -8.576332133294e+03 2.996993180104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56191274e+00 2.02040909e+00 -6.31241627e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 15 8 8 8 8 8 8 8 7 7 7 7 7 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 0.015902867 -0.005399633 0.002795845 -0.015784121 -0.016025596 -0.006755922 0.043057170 -0.030069186 -0.008247498 0.021255079 -0.024927762 -0.010529922 0.052591579 0.000954707 -0.001466731 -0.018367823 -0.017767599 0.053736084 -0.048299956 -0.027814678 0.045456030 -0.050069885 0.066514891 -0.039562058 0.006976449 -0.003629276 -0.007370769 0.017823842 -0.001403857 -0.002011609 0.026695375 0.006959412 -0.018801225 -0.008187119 0.015434213 -0.007466583 -0.004519955 0.018079755 -0.011391545 -0.016929785 0.015823185 -0.004083450 -0.007616674 0.013852148 -0.010096838 -0.021592154 -0.003201236 -0.003203388 0.031432538 -0.002638194 0.014704599 -0.017823545 0.004121508 0.002128704 0.008411451 -0.014605283 0.002396759 -0.003675169 0.005603188 0.003025226 -0.047914481 0.005013973 0.020492182 -0.007216445 -0.001020822 0.003739555 0.048774357 -0.001292452 -0.022670062 -0.005411794 0.002953015 0.000483185 -0.004344534 0.001457692 -0.009573815 -0.004080246 0.001910433 0.000340085 0.005805314 0.002042937 -0.002291597 -0.002621362 -0.003689979 0.007437633 0.008908154 0.002894012 -0.001114537 0.013130375 -0.004462401 0.008433087 0.006899756 -0.010700659 -0.004756854 -0.008061707 0.007266210 0.011948804 0.005619617 0.001347819 -0.000337502 0.001357952 0.007143654 -0.005429842 0.007248668 -0.002770462 -0.001160670 -0.007842857 -0.004607677 0.001001946 -0.004847037 0.000954661 0.005376296 -0.013112806 -0.004531907 -0.009398790 -0.002571073 -0.004056851 0.004302893 0.000917467 0.001690918 -0.001490291 0.002314444 0.002595927 -0.002836075 -0.004231927 0.000001251 0.004248660 0.066514891 0.017365982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1569.94407645551 -1569.94409048369 -0.000014028175 -1569.94408970143 0.000000782255 -1569.94409064550 -0.000000944067 -1569.94409067622 -0.000000030720 -1569.94409068925 -0.000000013034 -1569.94409068972 -0.000000000469 -1569.94409068981 -0.000000000091 -1569.94409068976 0.000000000054 -1569.94409069 9 1.563508985628e+03 -8.460654289621e+03 2.940554857366e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.560831 -18.832487 -18.832178 -18.831612 -18.793132 -18.784543 -18.768226 -18.706133 -14.072589 -14.056245 -14.029569 -14.023303 -13.978886 -10.025402 -10.023054 -10.005602 -9.991859 -9.991304 -9.980804 -9.976933 -9.960554 -9.942836 -9.934909 -9.914031 -6.529222 -4.745692 -4.745343 -4.745125 -1.028194 -0.980497 -0.975712 -0.968836 -0.952132 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0.236334 0.243288 0.254103 0.257011 0.266495 0.276797 0.288513 0.291007 0.294218 0.301402 0.309719 0.315211 0.321656 0.322823 0.338064 0.349655 0.352009 0.353208 0.355472 0.361962 0.370381 0.373358 0.377977 0.386214 0.389728 0.397867 0.408952 0.414798 0.418441 0.424301 0.425732 0.437675 0.451177 0.462015 0.468909 0.471443 0.479636 0.486186 0.496739 0.514315 0.522041 0.536593 0.548908 0.551195 0.561960 0.572102 0.584352 0.601541 0.605376 0.612490 0.639747 0.651058 0.657389 0.678563 0.684468 0.701877 0.705392 0.714208 0.727083 0.738923 0.749052 0.753016 0.766793 0.776897 0.782433 0.800393 0.805595 0.812668 0.818388 0.824478 0.832823 0.850853 0.860196 0.867002 0.872490 0.880117 0.890194 0.898697 0.905882 0.913717 0.928726 0.939010 0.950440 0.956896 0.976054 0.988920 1.002143 1.018041 1.036581 1.045532 1.046339 1.050869 1.068936 1.077991 1.089009 1.102784 1.118217 1.121707 1.131078 1.160323 1.171192 1.197624 1.221234 1.242279 1.264717 1.283332 1.311642 1.331842 1.342725 1.403310 1.423992 1.445714 1.494457 1.532767 1.580111 1.591249 1.667484 1.723157 1.753121 1.768949 4.554952 4.614378 4.646973 6.118334 22.325303 22.401799 22.426945 22.497228 22.519603 22.548496 22.565295 22.587258 22.613410 22.629318 22.724739 31.430471 31.473800 31.515675 31.541158 31.583876 41.350971 41.408730 41.443246 41.481933 41.513356 41.526826 41.602309 166.458441 106.133788 29.117574 29.117498 29.116832 29.117752 29.118736 29.118693 29.117661 22.044743 22.044912 22.046521 22.047562 22.045544 15.959515 15.960531 15.959136 15.953854 15.959303 15.957575 15.957830 15.958606 15.954768 15.952633 15.957313 15.610439 14.677809 14.678248 14.674229 2.500370 2.366014 2.725549 2.396271 2.045285 2.493478 1.969605 2.848276 2.489101 1.996475 2.044622 2.088288 1.785680 1.705710 1.752099 1.601369 2.053181 1.896752 1.783349 1.758000 1.629572 1.620466 1.575693 1.833492 1.576739 1.557140 1.784166 1.554281 1.424780 1.508978 1.580986 1.655176 1.224064 2.087695 1.835687 1.457971 1.527595 1.677041 1.338502 1.507913 1.595445 1.917571 1.703218 1.563490 1.569906 1.549272 1.662897 1.602332 2.031881 2.238846 1.565837 1.533778 2.262306 1.963796 2.168637 2.150251 2.177384 2.339645 2.360606 2.094114 1.796351 1.909012 2.243761 1.970797 1.956370 2.373209 1.836771 3.288059 2.083823 2.200637 2.244621 2.541950 2.048931 1.976274 1.678304 1.736094 1.752025 1.545858 1.838312 1.731798 1.598394 1.669949 1.869042 1.913518 1.891762 1.841636 1.641925 1.832542 1.584090 1.523734 1.514256 1.999630 1.471724 1.405954 1.882093 2.073246 1.891458 1.689076 2.032943 1.904655 1.298898 1.528541 1.735638 1.819796 1.781553 1.760018 1.968187 1.320771 1.579584 1.881139 1.736907 1.568553 1.441027 1.469482 1.762598 1.794821 1.736876 1.581453 1.773113 2.124006 1.859324 1.792367 2.436249 2.121864 2.171477 1.988266 2.218952 2.054120 2.328941 1.559549 2.208724 2.270887 2.388388 1.865801 2.319147 2.455459 2.322139 2.478976 2.137046 2.336574 2.548308 2.376284 2.328381 2.020223 1.948163 2.255419 1.813046 2.097181 2.275631 2.155159 2.558013 2.187312 3.307713 2.360867 2.493264 2.513089 2.653457 2.402806 2.327215 2.370961 2.410202 2.252578 2.466926 2.571514 2.543059 2.528705 2.635353 2.679875 2.628512 2.483848 2.719920 2.658367 2.500338 2.925370 2.951428 2.721739 2.807585 2.995297 2.841714 2.723478 2.746246 2.711259 2.782010 2.798784 2.834380 2.796505 3.041333 2.727490 2.916730 2.831449 2.743112 2.829803 2.815955 2.819939 2.700855 2.931458 2.746972 2.712450 2.892033 2.784681 2.800987 2.786426 2.902445 2.808999 2.772263 2.839776 2.763901 2.813851 2.964765 2.898424 2.764510 2.872388 2.821981 3.086322 3.548512 3.234109 4.446757 3.856130 4.001259 3.960136 4.738543 4.105871 4.411336 4.236180 4.814711 5.232067 5.235489 5.120267 11.466106 11.507309 11.492735 25.380246 57.401097 57.413924 57.402502 57.406491 57.391739 57.401765 57.396468 57.393968 57.388168 57.378699 57.402456 80.072480 80.073800 80.071499 80.071634 80.070638 105.857782 105.852197 105.849669 105.850656 105.844882 105.843147 105.842710 431.346051 1.563508985628D+03 PT19244.900S Tue Jul 4 23:43:38 2017 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 O O O N N N N N 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 1.374344 -0.269317 -0.508962 -0.416922 -0.659384 -0.673955 -0.253623 -0.593723 -0.213664 -0.157565 -0.410561 -0.004819 -0.628746 -0.127972 -0.497369 -0.072605 -0.099270 -0.315828 0.358273 -0.359813 -0.005984 -0.645795 0.000988 0.137959 0.254430 0.286183 0.255602 0.269078 0.267497 0.197191 0.232191 0.192113 0.246847 0.306308 0.201272 0.248102 0.257197 0.355871 0.347519 0.297476 0.416856 0.412581 0.00000 -18.78454 -18.76823 -18.70613 -14.07259 -14.05625 -14.02957 -14.02330 -13.97889 -10.02540 -10.02305 -10.00560 -9.99186 -9.99130 -9.98080 -9.97693 -9.96055 -9.94284 -9.93491 -9.91403 -6.52922 -4.74569 -4.74534 -4.74512 -1.02819 -0.98050 -0.97571 -0.96884 -0.95213 -0.93577 -0.91907 -0.91579 -0.90702 -0.85261 -0.83629 -0.80496 -0.75499 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0.37798 0.38621 0.38973 0.39787 0.40895 0.41480 0.41844 0.42430 0.42573 0.43767 0.45118 0.46202 0.46891 0.47144 0.47964 0.48619 0.49674 0.51432 0.52204 0.53659 0.54891 0.55119 0.56196 0.57210 0.58435 0.60154 0.60538 0.61249 0.63975 0.65106 0.65739 0.67856 0.68447 0.70188 0.70539 0.71421 0.72708 0.73892 0.74905 0.75302 0.76679 0.77690 0.78243 0.80039 0.80560 0.81267 0.81839 0.82448 0.83282 0.85085 0.86020 0.86700 0.87249 0.88012 0.89019 0.89870 0.90588 0.91372 0.92873 0.93901 0.95044 0.95690 0.97605 0.98892 1.00214 1.01804 1.03658 1.04553 1.04634 1.05087 1.06894 1.07799 1.08901 1.10278 1.11822 1.12171 1.13108 1.16032 1.17119 1.19762 1.22123 1.24228 1.26472 1.28333 1.31164 1.33184 1.34273 1.40331 1.42399 1.44571 1.49446 1.53277 1.58011 1.59125 1.66748 1.72316 1.75312 1.76895 4.55495 4.61438 4.64697 6.11833 22.32530 22.40180 22.42694 22.49723 22.51960 22.54850 22.56530 22.58726 22.61341 22.62932 22.72474 31.43047 31.47380 31.51568 31.54116 31.58388 41.35097 41.40873 41.44325 41.48193 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5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74226 1.22732 0.95362 1.02769 1.06088 0.18649 1.82877 1.83036 1.82933 0.16579 0.16502 0.16568 0.54357 0.56730 0.54825 0.29469 0.21080 0.30562 1.13247 0.85928 0.94788 0.91816 1.09038 1.16593 1.12824 0.31402 0.37113 0.36452 1.13246 0.85928 0.94237 0.96219 1.01111 1.29801 1.08632 0.29312 0.51393 0.42194 1.13236 0.85947 0.94897 0.90425 1.16775 1.22122 1.04603 0.36551 0.46410 0.31633 1.13238 0.85947 0.94270 0.94844 1.03246 1.11910 1.28353 0.38174 0.39883 0.54380 1.13236 0.85951 0.93847 0.95124 1.27456 1.09612 1.07029 0.55360 0.45926 0.33440 1.13252 0.85918 0.97148 0.86759 1.17973 1.02726 1.16499 0.35874 0.36328 0.34751 1.13275 0.85900 0.97002 1.00083 1.16944 1.01004 1.12465 0.48071 0.38111 0.45566 1.15909 0.83109 0.81049 0.71259 0.97743 1.15809 0.97144 0.11093 0.33620 0.10962 1.15923 0.83101 0.81846 0.75917 0.91359 1.15637 0.98439 0.08730 0.32012 0.12401 1.15906 0.83121 0.82257 0.72564 0.98467 1.17792 0.97999 0.13525 0.45625 0.15646 1.15966 0.83045 0.87824 0.71256 1.10177 0.93098 0.92446 0.28083 0.26705 -0.04254 1.15906 0.83137 0.81910 0.73385 1.03822 1.14269 0.97307 0.28825 0.42750 0.21068 1.17450 0.81404 0.74685 0.58945 0.86625 0.84676 0.80591 0.06241 0.13708 0.12267 1.17424 0.81412 0.72585 0.66694 0.86069 0.89174 0.93790 0.11145 0.10186 0.23383 1.17448 0.81399 0.74565 0.58315 0.67725 0.91052 0.94780 0.00134 0.06773 0.14781 1.17447 0.81397 0.74905 0.55116 0.79230 0.87014 0.88302 0.08709 0.03894 0.14543 1.17442 0.81414 0.74317 0.65812 0.84552 0.93416 0.80372 0.08291 0.17366 0.08362 1.17421 0.81414 0.76186 0.17914 0.86272 0.88145 0.86296 -0.05439 0.16575 -0.04023 1.17440 0.81420 0.74555 0.60595 0.95204 0.87220 0.76796 0.22527 0.09449 0.07586 1.17422 0.81403 0.74937 0.38188 0.91728 0.89159 0.81768 0.02850 0.19018 -0.00086 1.17424 0.81436 0.73241 0.71895 0.98485 0.85331 0.85383 0.23812 0.14943 0.13943 1.17447 0.81408 0.78480 0.24511 0.87275 0.79017 0.84627 0.19367 0.17202 0.09312 1.17440 0.81444 0.77953 0.17893 0.82745 0.83157 0.87623 0.20146 0.18068 -0.00217 0.51656 0.21219 0.50915 0.22443 0.50701 0.23023 0.51502 0.21023 0.51009 0.21442 0.51710 0.24178 0.51083 0.31067 0.51311 0.29858 0.51277 0.24932 0.48632 0.17218 0.51348 0.26863 0.50894 0.29622 0.50083 0.19577 0.48485 0.16882 0.48443 0.16569 0.49388 0.20006 0.46661 0.12845 0.46559 0.12742 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 O O O N N N N N 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 1.346577 -0.292008 -0.520736 -0.425995 -0.642455 -0.669804 -0.272284 -0.584209 -0.176970 -0.153655 -0.429021 -0.043465 -0.623780 -0.165913 -0.518610 -0.069719 -0.105576 -0.313443 0.392393 -0.327912 0.036129 -0.658935 0.013545 0.137460 0.271253 0.266426 0.262758 0.274755 0.275498 0.241120 0.178499 0.188312 0.237917 0.341492 0.217883 0.194839 0.303409 0.346340 0.349879 0.306063 0.404948 0.406994 0.00000 2.86572744e+00 1.71161462e+00 -6.53592290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2840 4.3505 -1.6613 8.6454 -177.3879 -157.9273 -129.3746 -5.7218 30.6663 -17.8739 -22.4913 -3.0307 25.5220 -5.7218 30.6663 -17.8739 239.3059 57.4189 -49.3830 -34.4263 142.6804 -57.2941 -87.9983 15.3756 -8.8329 -28.3577 -10526.7714 -1283.0074 -2163.7825 -412.7800 -45.7440 -555.1981 -245.2319 -323.6344 -317.2219 -1920.7408 -1708.0307 -727.5944 -155.7600 -281.1589 -305.4126 0 -1569.9440907 7.83E-9 1.262E-5 -16.72174,-2.2532476,18.9749876,-4.2540216,22.7996439,-13.2888201 C01 [X(C11H18N5O7P1)] 2.8657274 1.7116146 -0.6535923 @ 0.000020218 -0.000041645 0.000015253 -0.000000857 0.000007857 0.000003307 -0.000034731 0.000019498 0.000006000 -0.000008025 -0.000014082 -0.000012099 -0.000016756 -0.000008410 0.000020581 0.000016719 -0.000003589 -0.000005117 -0.000003981 0.000012562 -0.000008924 0.000012428 -0.000009121 0.000013990 0.000016028 -0.000008627 0.000025887 -0.000021948 -0.000016668 0.000005479 -0.000017984 0.000027066 -0.000021522 -0.000016057 0.000003973 -0.000011184 0.000005433 0.000010125 -0.000003840 -0.000008291 -0.000003447 -0.000014119 0.000015447 0.000008537 -0.000002240 0.000031833 -0.000025433 -0.000002407 0.000003089 -0.000014129 0.000005365 0.000006196 0.000018392 -0.000021882 -0.000007438 -0.000002147 0.000005621 0.000001854 0.000005921 0.000017869 0.000012295 0.000004490 -0.000005072 -0.000000817 0.000024145 -0.000019730 0.000001361 0.000007698 0.000005887 0.000022541 0.000025688 -0.000015237 0.000007228 0.000001395 -0.000000475 -0.000001979 -0.000008375 0.000006544 0.000006163 -0.000006105 0.000008099 -0.000007324 0.000000520 0.000006795 0.000001887 -0.000005035 0.000004516 -0.000001747 -0.000004667 0.000006555 -0.000005154 -0.000003352 -0.000001760 -0.000003011 -0.000004418 -0.000001982 -0.000003572 -0.000003202 -0.000000050 0.000017634 -0.000003812 0.000000856 -0.000005764 -0.000000188 -0.000002242 -0.000013259 -0.000001741 -0.000003860 -0.000007719 0.000005071 -0.000002502 -0.000001065 0.000008105 -0.000005701 0.000003625 0.000018874 -0.000005609 0.000008015 0.000013135 -0.000004391 0.000002316 -0.000024059 0.000002284 -0.000024832 -0.000010799 0.000011058 345.1207609999998 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000129986 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C11H18N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.1207609999998 0 1 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18104.inp" -scrdir="/scratch/" chk=000129986-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000129986 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 16 16 16 14 14 14 14 14 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 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000063 0.081774 0.026525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.510435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2386.6463545554 284 660 284 95 95 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 0 345.1207609999998 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.083677 0.000000 1.715780 3.545164 0.000000 6.170494 2.912177 4.624075 0.000000 1.710195 6.163647 2.639967 6.870939 0.000000 1.712589 5.553368 2.606144 6.023043 2.663002 0.000000 9.923741 6.661770 9.107466 7.446537 11.503177 9.596746 0.000000 1.588596 5.618416 2.836763 7.259826 2.804449 2.818913 9.929341 0.000000 5.607065 2.466331 4.620667 4.534421 7.116696 5.788604 4.710867 5.673280 0.000000 6.907894 4.649986 6.293809 5.940019 8.540509 6.626603 3.109029 6.855167 2.327359 0.000000 7.801844 3.231196 6.523603 4.819088 9.143647 8.055254 4.157433 7.963074 2.494036 3.607703 0.000000 9.717796 5.494934 8.587130 6.453463 11.170073 9.698485 2.365027 9.816051 4.155742 3.817095 2.417143 0.000000 10.085803 5.215143 8.704668 6.209085 11.336329 10.350431 4.716626 10.280611 4.861902 5.538168 2.373896 2.352323 0.000000 4.879663 1.524477 3.698609 4.236222 6.239722 5.421804 6.068587 5.000510 1.435808 3.737138 3.020879 5.169895 5.290946 0.000000 3.443534 2.398174 2.524116 4.794275 4.868032 4.199336 7.177305 3.470922 2.506328 4.425589 4.540587 6.582875 6.825353 1.535482 0.000000 2.755310 2.433456 1.486722 3.864792 4.048426 3.158494 7.627128 3.473038 3.176703 4.870526 5.151437 7.129847 7.396208 2.426843 1.547771 0.000000 4.046290 1.494994 2.432648 2.469585 4.991485 4.348949 7.480818 4.930543 3.270056 5.167535 4.547667 6.628098 6.555296 2.452159 2.461745 1.547559 0.000000 5.448076 3.590029 4.812878 5.083347 7.067467 5.261903 4.491448 5.481395 1.492786 1.486972 3.673509 4.700441 5.935795 2.644760 3.052187 3.409137 3.890469 0.000000 6.976154 3.117887 5.890040 4.779467 8.446099 7.077465 3.653705 7.077637 1.405325 2.277044 1.388037 2.760628 3.622331 2.501048 3.839780 4.433008 4.170183 2.323272 0.000000 4.872540 2.474831 3.447357 1.459959 5.751680 4.641615 7.177832 5.938071 3.760837 5.142942 4.799124 6.508264 6.634783 3.475183 3.706749 2.584949 1.535080 4.063398 4.375628 0.000000 7.655308 4.354892 6.760990 5.611637 9.211976 7.517806 2.419442 7.695606 2.292999 1.429006 2.429718 2.429577 4.137900 3.661386 4.775153 5.279836 5.190358 2.343366 1.380810 5.142074 0.000000 7.539590 5.846011 7.111486 6.656078 9.161344 6.947720 3.145945 7.538313 3.687590 1.468485 4.882134 4.599294 6.593356 5.058090 5.561412 5.761337 6.127333 2.520382 3.618338 5.829996 2.524974 0.000000 9.107545 5.495960 8.163150 6.466325 10.646618 8.929392 1.273644 9.153664 3.675960 2.626541 2.884093 1.432613 3.687327 4.954124 6.179166 6.677792 6.428328 3.781013 2.474519 6.242836 1.462565 3.217345 0.000000 9.166278 4.582073 7.902040 5.736107 10.525779 9.322857 3.570699 9.314465 3.717907 4.155617 1.414554 1.322816 1.389124 4.421336 5.926772 6.506924 5.853561 4.645977 2.373164 5.900196 2.750081 5.215219 2.416590 0.000000 5.613442 2.064989 4.446902 4.929677 6.896579 6.357089 6.296158 5.560330 2.081362 4.295615 2.869339 5.116467 4.920780 1.104937 2.219455 3.361573 3.276351 3.448535 2.739136 4.387466 3.995610 5.717000 5.123600 4.225064 0.000000 3.453464 3.386926 3.068038 5.683838 5.047402 4.116303 7.081914 3.077276 2.710019 4.157232 4.997393 6.795068 7.328389 2.227408 1.101008 2.230071 3.424829 2.834579 4.086394 4.488031 4.775846 5.197037 6.208493 6.308552 2.815474 0.000000 3.478603 2.772406 2.562217 5.284273 4.663621 4.619546 8.074972 3.389270 3.393075 5.429099 5.091639 7.281813 7.238075 2.155301 1.102606 2.160464 2.885261 4.112831 4.616988 4.337170 5.670879 6.619828 7.021584 6.493330 2.387672 1.786471 0.000000 2.868740 3.119751 2.114138 4.055618 4.292337 2.665770 7.266931 3.608410 3.231392 4.416696 5.400694 7.098971 7.687581 2.966002 2.217230 1.107099 2.211132 2.974394 4.466415 2.618988 5.046854 5.073004 6.454303 6.665466 4.019902 2.476590 3.065427 0.000000 4.119544 2.101006 2.407377 2.709322 4.710688 4.648087 8.499333 5.123146 4.250030 6.249438 5.293523 7.482172 7.127796 3.217243 3.069475 2.186059 1.104452 4.964058 5.106704 2.176757 6.211396 7.231360 7.406690 6.592710 3.819526 4.097205 3.118667 3.017149 0.000000 4.951366 4.118361 4.630647 5.848927 6.639951 4.849771 5.251612 4.730183 2.157320 2.158870 4.518675 5.596615 6.812425 2.950221 2.863128 3.403446 4.279949 1.105928 3.206512 4.678010 3.233532 2.976821 4.638268 5.538176 3.692316 2.263128 3.870788 2.945616 5.281801 0.000000 5.161376 3.609198 4.499004 4.466228 6.697695 4.691032 4.924483 5.485770 2.178290 2.159804 4.191843 5.201043 6.395614 3.080826 3.321677 3.138732 3.534613 1.128729 2.940094 3.359196 2.946342 2.696893 4.284520 5.148173 4.064836 3.265168 4.419907 2.450734 4.628705 1.814949 0.000000 5.165483 2.750932 3.947754 2.132593 6.273825 4.730613 6.228389 6.069157 3.216100 4.198335 4.394032 5.823055 6.312159 3.365420 3.734191 2.806156 2.179878 3.246868 3.747210 1.113286 4.284771 4.769311 5.385674 5.407052 4.357892 4.315233 4.580995 2.490559 3.097210 3.977296 2.428304 0.000000 4.589011 3.434172 3.335922 2.054146 5.257498 4.135801 8.031628 5.860582 4.671382 5.888138 5.890072 7.529739 7.721613 4.356835 4.268335 2.874727 2.175092 4.751591 5.388918 1.103315 6.055910 6.406446 7.177357 6.978483 5.308477 4.971214 4.845888 2.747681 2.511621 5.232869 3.905874 1.804939 0.000000 7.534767 2.646724 6.124636 4.317886 8.747832 7.916755 5.152075 7.792163 2.771954 4.367984 1.023198 3.322612 2.601622 2.801501 4.322093 4.863420 4.058046 4.128657 2.096783 4.443344 3.330943 5.668002 3.881057 2.139351 2.545631 4.973948 4.715276 5.291258 4.642841 4.922248 4.534119 4.276773 5.543865 0.000000 7.384642 6.416722 7.207984 7.386163 9.035416 6.755040 4.017161 7.228059 4.203931 2.120483 5.720670 5.556476 7.533871 5.477743 5.719821 5.968281 6.586354 2.865545 4.393736 6.404484 3.408928 1.104778 4.166601 6.145647 6.146437 5.159837 6.759301 5.210990 7.676464 2.906147 3.091839 5.380298 6.879424 6.475906 0.000000 7.388383 5.793070 6.917949 6.120919 8.925451 6.603317 3.661502 7.606832 3.972232 2.153485 5.173740 4.988774 6.874713 5.256743 5.711201 5.609054 5.869459 2.780625 3.958334 5.318866 3.016940 1.115981 3.698000 5.541854 6.053373 5.469863 6.805487 4.814378 6.963161 3.367482 2.482630 4.215696 5.784116 5.860085 1.803926 0.000000 8.617749 6.560875 8.131604 7.310622 10.241226 8.045631 2.346180 8.587113 4.372319 2.089608 5.071279 4.241650 6.443701 5.797384 6.466729 6.743051 6.986270 3.430719 3.973170 6.640384 2.659304 1.101783 2.813771 5.103592 6.333986 6.130901 7.495601 6.109559 8.085319 3.940967 3.688504 5.570939 7.275835 5.964195 1.800770 1.799934 0.000000 6.573433 2.480439 4.971030 0.992027 7.387495 6.577876 6.909890 7.502227 4.103991 5.616772 3.983784 5.683366 5.258397 3.826000 4.668326 4.045108 2.593772 4.879611 4.151185 1.996830 5.084701 6.472133 5.852486 4.867908 4.366152 5.582520 5.132942 4.345176 2.912182 5.716151 4.452405 2.428372 2.872794 3.420387 7.271430 6.062709 7.040133 0.000000 11.044471 6.197600 9.677817 6.995988 12.313897 11.246917 4.757847 11.233280 5.725756 6.114567 3.280819 2.503781 1.017697 6.259753 7.792164 8.346671 7.503080 6.685584 4.411574 7.480499 4.688082 7.035418 3.934106 2.044614 5.906429 8.251952 8.234285 8.581195 8.090753 7.580677 7.134387 7.103244 8.550512 3.603857 8.001044 7.323344 6.735934 6.062641 0.000000 9.985306 5.042876 8.552654 6.229480 11.153571 10.403744 5.615454 10.168863 5.043356 6.083142 2.612677 3.263654 1.017251 5.199755 6.709602 7.339731 6.447987 6.284445 3.981211 6.701907 4.748761 7.257569 4.517359 2.117011 4.674418 7.294333 6.972510 7.772085 6.889641 7.092440 6.769584 6.534165 7.792796 2.487310 8.149989 7.548583 7.209988 5.245359 1.754360 0.000000 2.305973 6.574691 3.178286 7.518318 0.991281 3.550391 12.088524 2.936795 7.582512 9.118034 9.555140 11.661775 11.717204 6.596309 5.194010 4.606293 5.533077 7.642573 8.921693 6.457433 9.754061 9.825063 11.192754 10.958617 7.122621 5.361754 4.791673 4.997049 5.156863 7.160908 7.385494 7.019680 6.049106 9.116469 9.680226 9.668595 10.894258 7.964409 12.712762 11.463608 0.000000 2.323044 6.478847 3.535644 6.943609 3.058418 0.990242 10.094503 3.060989 6.500069 7.103108 8.843631 10.377715 11.163187 6.234045 4.976573 4.073426 5.316079 5.816844 7.790109 5.553284 8.114965 7.280174 9.516974 10.082952 7.158603 4.724181 5.397407 3.499243 5.637425 5.293559 5.265290 5.551660 5.017369 8.769473 6.952880 6.945971 8.377942 7.509915 12.041673 11.252597 3.876629 0.000000 C11H18N5O7P 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 0 345.1207609999998 AuxInfo=1/0/N:22,15,20,18,16,17,14,21,19,23,24,13,11,12,10,9,4,7,5,6,8,2,3,1/E:(19,20)/CRV:8.3,9.3,10.3,11.3,14.2,18.1,21.1,24.4/rA:42P4OOOOOO1O1NNNN2NCCCCCC3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;s1;;s1;s1;;s1;;;;;;s2s9;s14;s3s15;s2s16;s9s10;s9s11;s4s17;s10s19;s10;s7s12s21;s11s12s13;s14;s15;s15;s16;s17;s18;s18;s20;s20;s11;s22;s22;s22;s4;s13;s13;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4154079 0.1062232 0.0960006 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= 17020 NPrTT= 86462 LenC2= 14158 LenP2D= 43738. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.26D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 267 267 267 267 269 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1569.21346108300 -1569.25406526713 -0.040604184127 -1568.82673441655 0.427330850583 -1569.14472178150 -0.317987364956 -1569.87577681482 -0.731055033317 -1569.89795126718 -0.022174452354 -1569.93046856840 -0.032517301220 -1569.94225140921 -0.011782840810 -1569.94381128201 -0.001559872809 -1569.94390946271 -0.000098180698 -1569.94394369722 -0.000034234507 -1569.94398808475 -0.000044387532 -1569.94398450174 0.000003583011 -1569.94399054795 -0.000006046206 -1569.94399084558 -0.000000297638 -1569.94399114685 -0.000000301265 -1569.94399119296 -0.000000046114 -1569.94399119379 -0.000000000827 -1569.94399119390 -0.000000000112 -1569.94399119382 0.000000000085 -1569.94399119 20 1.563509483094e+03 -8.460654892584e+03 2.940555063741e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264478 IEndB= 264478 NGot= 402653184 MDV= 402486287 LenX= 402486287 LenY= 402405190 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. Fock matrices will be formed incrementally for 20 cycles. 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= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 5.02D+02 1.50D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 2.26D+02 2.69D+00. 126 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 8.42D-01 7.04D-02. 126 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 5.56D-04 1.93D-03. 101 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.02D-07 3.20D-05. 15 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.05D-11 2.78D-07. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 2.22D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 623 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.628 2.708 211.110 -5.890 18.838 148.368 436.371 -45.141 447.751 -32.489 53.619 281.921 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6909.200S Wed Jul 5 00:12:41 2017 -76.56082 -18.83250 -18.83218 -18.83162 -18.79314 -18.78451 -18.76823 -18.70612 -14.07259 -14.05626 -14.02956 -14.02331 -13.97887 -10.02539 -10.02305 -10.00560 -9.99185 -9.99131 -9.98079 -9.97694 -9.96056 -9.94283 -9.93489 -9.91403 -6.52922 -4.74569 -4.74534 -4.74512 -1.02820 -0.98050 -0.97572 -0.96884 -0.95213 -0.93578 -0.91907 -0.91578 -0.90701 -0.85261 -0.83629 -0.80495 -0.75498 -0.73144 -0.70653 -0.66890 -0.64693 -0.62158 -0.61048 -0.59557 -0.58652 -0.57035 -0.56113 -0.53542 -0.53028 -0.52356 -0.50722 -0.49478 -0.48030 -0.46498 -0.46444 -0.45717 -0.45132 -0.44425 -0.43771 -0.42703 -0.41753 -0.40918 -0.40482 -0.39870 -0.39286 -0.38711 -0.37688 -0.37631 -0.36984 -0.36581 -0.35446 -0.34189 -0.33927 -0.33149 -0.32777 -0.32394 -0.32196 -0.31843 -0.30636 -0.30008 -0.28807 -0.27787 -0.27227 -0.25733 -0.24784 -0.24001 -0.22663 -0.21472 -0.20662 -0.17702 -0.14522 -0.09487 -0.04616 -0.02674 -0.02334 -0.01488 0.00539 0.02379 0.03236 0.03382 0.04242 0.04577 0.05308 0.05492 0.06072 0.06451 0.06825 0.07963 0.09197 0.09264 0.09880 0.10765 0.11293 0.11852 0.12116 0.12625 0.13495 0.14748 0.14842 0.15274 0.15864 0.16737 0.17309 0.17586 0.18179 0.18831 0.19234 0.20352 0.20709 0.21646 0.22276 0.22969 0.23637 0.24328 0.25409 0.25702 0.26650 0.27680 0.28855 0.29100 0.29422 0.30138 0.30973 0.31523 0.32166 0.32286 0.33808 0.34966 0.35199 0.35320 0.35548 0.36196 0.37040 0.37336 0.37799 0.38621 0.38973 0.39788 0.40897 0.41481 0.41844 0.42430 0.42570 0.43769 0.45121 0.46202 0.46891 0.47146 0.47966 0.48623 0.49675 0.51430 0.52205 0.53655 0.54891 0.55116 0.56197 0.57215 0.58434 0.60154 0.60537 0.61249 0.63972 0.65105 0.65737 0.67857 0.68445 0.70185 0.70537 0.71421 0.72708 0.73893 0.74904 0.75302 0.76677 0.77687 0.78244 0.80041 0.80560 0.81270 0.81839 0.82447 0.83283 0.85085 0.86021 0.86700 0.87252 0.88010 0.89022 0.89872 0.90589 0.91372 0.92872 0.93903 0.95042 0.95689 0.97607 0.98892 1.00213 1.01803 1.03658 1.04554 1.04633 1.05089 1.06893 1.07799 1.08902 1.10278 1.11822 1.12170 1.13110 1.16033 1.17121 1.19764 1.22122 1.24230 1.26474 1.28332 1.31163 1.33186 1.34271 1.40332 1.42397 1.44573 1.49450 1.53276 1.58012 1.59124 1.66749 1.72318 1.75312 1.76897 4.55494 4.61439 4.64697 6.11834 22.32532 22.40180 22.42695 22.49723 22.51960 22.54850 22.56530 22.58726 22.61341 22.62932 22.72476 31.43047 31.47380 31.51567 31.54117 31.58387 41.35096 41.40872 41.44327 41.48193 41.51335 41.52682 41.60232 166.45845 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 O O O N N N N N 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 1.346730 -0.292065 -0.520745 -0.426004 -0.642495 -0.669777 -0.272333 -0.584308 -0.177169 -0.153604 -0.429103 -0.043561 -0.623786 -0.165599 -0.518674 -0.069589 -0.105643 -0.313483 0.392556 -0.327928 0.036110 -0.658856 0.013676 0.137494 0.271204 0.266416 0.262716 0.274721 0.275506 0.241148 0.178419 0.188296 0.237945 0.341476 0.217883 0.194816 0.303377 0.346353 0.349874 0.306063 0.404949 0.406993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P O O O O O O O N N N N N C C C C C C C C C C C 1.346730 -0.292065 -0.520745 -0.079651 -0.237546 -0.262784 -0.272333 -0.584308 -0.177169 -0.153604 -0.087627 -0.043561 0.032151 0.105605 0.010458 0.205132 0.169863 0.106084 0.392556 0.098313 0.036110 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