Gaussian 09 GINC-KIMIK2033 CBGUSER 000290828 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 389.7099999999997 0 1 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32422.inp" -scrdir="/scratch/" chk=000290828.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290828 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 20 21 21 23 23 25 26 26 26 28 28 28 29 29 29 19 12 13 24 24 28 29 18 27 22 27 22 48 49 27 50 51 10 15 16 18 22 12 17 21 30 31 19 20 17 23 24 19 32 20 33 34 26 35 25 36 25 37 38 39 40 41 42 43 44 45 46 47 1.7169 1.4654 1.3713 1.2246 1.3914 1.4802 1.4769 1.3602 1.3905 1.3782 1.382 1.3861 1.0103 1.0071 1.3816 1.0084 1.0077 1.4666 1.4082 1.403 1.4135 1.4261 1.5034 1.4016 1.4022 1.1061 1.1039 1.4139 1.3996 1.3984 1.4003 1.5019 1.3893 1.0914 1.3983 1.0915 1.0937 1.4909 1.0857 1.3977 1.0887 1.3984 1.0912 1.0896 1.1005 1.1006 1.1027 1.1015 1.1099 1.1017 1.1042 1.1053 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 24 24 28 18 22 22 22 48 27 27 50 10 10 15 9 9 18 12 12 17 2 2 2 11 11 30 2 2 19 17 17 23 9 9 19 9 9 20 11 11 14 5 5 10 1 1 13 13 13 16 11 11 25 6 6 7 14 14 25 3 3 4 21 21 23 18 18 18 39 39 40 5 5 6 4 4 4 42 42 43 4 4 4 45 45 46 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 28 29 29 27 27 48 49 49 50 51 51 15 16 16 18 22 22 17 21 21 11 30 31 30 31 31 19 20 20 23 24 24 19 32 32 20 33 33 14 34 34 10 26 26 13 15 15 16 35 35 25 36 36 7 10 10 25 37 37 4 14 14 23 38 38 39 40 41 40 41 41 6 8 8 42 43 44 43 44 44 45 46 47 46 47 47 117.9913 119.4807 123.9769 116.2473 117.0765 116.0453 118.9617 119.5532 116.7045 119.282 119.5101 118.0754 119.8888 120.3266 119.7846 121.4725 121.1472 117.3792 119.5384 120.2752 120.1864 103.4375 108.7384 108.3507 111.8746 113.2767 110.7688 113.3086 126.5154 120.1738 120.5208 120.4229 119.0004 119.4872 120.0943 120.4182 121.0051 119.3784 119.6165 119.5497 119.6439 120.8008 122.0449 116.4068 121.5482 119.2398 120.2456 120.5146 119.0346 121.3062 119.6591 119.7791 120.4552 119.7656 115.7402 122.0872 122.1425 119.5871 119.9528 120.4576 120.2632 122.2609 117.4562 120.3586 119.8609 119.7805 111.2264 111.0529 112.1863 107.1891 107.5011 107.4464 125.2964 117.2696 117.4206 111.1176 109.9993 110.5803 108.0068 109.2038 107.8379 111.2236 111.3361 110.603 107.9823 107.322 108.2198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 28 28 29 29 24 24 24 29 29 29 24 24 24 28 28 28 27 27 18 18 27 27 22 22 48 48 49 49 50 50 51 51 15 15 16 16 10 10 16 16 10 10 15 15 9 9 22 22 9 9 18 18 17 17 17 21 21 21 12 12 21 21 12 12 17 17 2 2 20 20 2 2 19 19 23 23 24 24 17 17 24 24 17 17 23 23 9 9 32 32 9 9 33 33 5 5 5 10 10 10 11 11 36 36 14 14 37 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 23 23 23 23 12 12 12 13 13 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 18 18 27 27 22 22 27 27 22 22 22 22 27 27 27 27 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 12 12 12 12 12 12 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 25 25 25 11 30 31 19 20 3 14 3 14 42 43 44 42 43 44 45 46 47 45 46 47 10 26 6 8 7 10 5 8 6 10 6 10 5 6 5 6 18 22 18 22 19 32 19 32 20 33 20 33 5 26 5 26 6 7 6 7 2 30 31 2 30 31 14 34 14 34 25 36 25 36 1 15 1 15 16 35 16 35 11 34 11 34 25 37 25 37 3 4 3 4 1 13 1 13 13 35 13 35 39 40 41 39 40 41 23 38 23 38 21 38 21 38 176.3261 57.2773 -63.1889 -175.9483 4.6016 4.7068 -176.8735 178.2259 -3.3544 117.3235 -2.2289 -121.2324 -56.6862 -176.2385 64.7579 33.0337 -87.4469 152.1919 -153.2559 86.2635 -34.0976 -0.3418 179.8084 2.1451 -176.479 -175.3769 2.6686 -3.2718 175.3504 -10.0375 171.9181 -164.7582 17.1975 -11.1227 170.1424 -170.7434 10.5217 84.0141 -96.3726 -96.0182 83.5951 179.9438 -0.2804 -0.0241 179.7517 -179.8608 0.1143 0.1069 -179.918 179.5211 -0.6368 -0.1063 179.7358 179.2438 -2.8355 -1.1275 176.7932 -36.923 79.9388 -153.998 143.0478 -100.0904 25.9728 179.2266 0.0789 -0.7442 -179.8919 179.5948 -0.263 -0.4346 179.7076 0.6564 -179.4259 -179.8549 0.0629 179.4345 -0.6388 0.0187 179.9454 1.539 -179.3234 178.7933 -2.069 -1.1452 178.2761 -178.4382 0.9831 -115.131 66.4831 62.1647 -116.2212 179.8572 -0.0597 0.0822 -179.8348 -0.1034 179.9687 179.9216 -0.0063 120.422 -120.2888 -0.0291 -59.4286 59.8606 -179.8797 0.8341 -179.1865 -179.3071 0.6722 -0.0499 179.9707 -179.4682 0.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 306 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 18481 LenP2D= 55457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.33D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00134 0.00236 0.00622 0.00632 0.00767 0.00944 0.01060 0.01534 0.01545 0.01648 0.01706 0.01764 0.01855 0.01864 0.01875 0.01888 0.01935 0.01951 0.01995 0.02024 0.02045 0.02062 0.02068 0.02085 0.02089 0.02094 0.02101 0.02106 0.02112 0.02117 0.02131 0.02148 0.02299 0.02419 0.02607 0.02775 0.03559 0.03948 0.04716 0.06739 0.07082 0.07169 0.07290 0.07362 0.07432 0.07480 0.07505 0.11489 0.14018 0.15331 0.15733 0.15832 0.15893 0.15964 0.15990 0.15998 0.16000 0.16000 0.16001 0.16002 0.16012 0.16020 0.16025 0.16066 0.16086 0.16108 0.16115 0.16189 0.16307 0.21390 0.22020 0.22503 0.23280 0.23546 0.23674 0.23788 0.24120 0.24493 0.24746 0.24862 0.24896 0.24986 0.24997 0.25024 0.25048 0.25128 0.25154 0.25217 0.27476 0.28270 0.29111 0.29949 0.30277 0.32162 0.32633 0.33017 0.33098 0.33142 0.33240 0.33360 0.33416 0.33460 0.33477 0.33534 0.33573 0.33799 0.34204 0.34569 0.34657 0.34675 0.34723 0.34797 0.34876 0.34988 0.35052 0.35577 0.36407 0.36973 0.41027 0.41526 0.41884 0.42227 0.42631 0.43733 0.44425 0.44816 0.45316 0.45465 0.45749 0.45880 0.45962 0.46048 0.46269 0.46339 0.46399 0.46519 0.46921 0.47402 0.48132 0.48558 0.48619 0.49862 0.52053 0.52502 0.53660 0.89229 RFO step: Lambda=-2.86671510D-08. 1 2 0.00127022 0.00000086 0.00000038 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 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 3.44220 2.79218 2.63415 2.41242 2.63401 2.78507 2.78622 2.59100 2.59308 2.58140 2.58629 2.60809 1.92282 1.92044 2.60198 1.91989 1.91950 2.81783 2.69182 2.68483 2.68919 2.72634 2.86303 2.67320 2.67371 2.09955 2.09493 2.68306 2.68021 2.67473 2.68078 2.85650 2.64863 2.06742 2.66710 2.07038 2.06694 2.86209 2.06711 2.67258 2.07338 2.66394 2.06845 2.06969 2.09155 2.08237 2.08217 2.09039 2.07887 2.09369 2.07659 2.09269 2.09227 2.05818 2.06589 2.19448 2.01374 2.03422 2.02816 2.05583 2.11598 2.10796 2.07286 2.08422 2.12610 2.11142 2.11994 2.05181 2.15471 2.10750 2.02097 2.10091 2.09629 2.08564 1.87917 1.89410 1.91970 1.94075 1.93513 1.89466 2.04386 2.18394 2.05537 2.08382 2.14102 2.05374 2.10609 2.09231 2.08477 2.12276 2.08095 2.07911 2.10562 2.07143 2.10613 2.13663 2.00492 2.14161 2.08030 2.07648 2.12640 2.10390 2.09771 2.08153 2.09623 2.09565 2.09129 2.01764 2.13963 2.12580 2.09630 2.07206 2.11476 2.12294 2.08526 2.07479 2.09781 2.09190 2.09346 1.93037 1.95968 1.90264 1.88215 1.86994 1.91693 2.20674 2.03659 2.03985 1.91936 1.89524 1.93696 1.92015 1.89550 1.89658 1.93807 1.95281 1.90332 1.89078 1.88957 1.88760 3.06443 0.96201 -1.10833 -3.06575 0.08192 0.10421 -3.01642 -2.88587 0.27669 2.28550 0.18363 -1.89995 -0.99212 -3.09399 1.10561 0.15567 -1.95937 2.23641 -2.83839 1.32975 -0.75765 -0.00211 3.13064 0.00176 -3.13843 3.11571 -0.00925 0.00385 -3.13915 -0.02216 3.10294 -3.07578 0.04932 0.00118 -3.13915 -3.13703 0.00583 1.05603 -2.08180 -2.09217 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0.00070 0.00070 0.00004 0.00005 -0.00006 -0.00006 -0.00002 0.00002 0.00003 0.00003 0.00010 0.00006 -0.00009 -0.00014 0.00012 0.00012 -0.00012 -0.00011 -0.00041 -0.00017 -0.00052 -0.00028 -0.00013 -0.00025 -0.00002 -0.00014 0.00018 0.00029 0.00008 0.00019 0.00023 0.00022 0.00000 -0.00001 -0.00026 -0.00021 -0.00003 0.00002 0.00082 0.00088 0.00089 0.00089 0.00096 0.00096 0.00010 0.00000 0.00002 -0.00008 -0.00004 -0.00004 0.00004 0.00003 -0.00006 -0.00004 0.00008 0.00009 0.00010 -0.00003 -0.00004 -0.00017 -0.00007 0.00003 -0.00008 0.00002 0.00006 0.00003 0.00006 0.00003 -0.00051 -0.00044 -0.00052 -0.00045 -0.00005 -0.00006 0.00007 0.00006 -0.00004 0.00009 -0.00015 -0.00002 0.00154 0.00138 0.00158 0.00155 0.00139 0.00159 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00012 -0.00003 0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00006 0.00001 -0.00001 -0.00005 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00012 -0.00011 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00006 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00027 0.00029 0.00028 -0.00021 -0.00003 0.00005 0.00000 0.00000 -0.00005 0.00009 0.00009 0.00010 0.00013 0.00013 0.00014 0.00060 0.00058 0.00058 0.00056 0.00053 0.00053 -0.00001 0.00008 -0.00015 -0.00002 0.00007 -0.00013 0.00022 0.00008 0.00000 0.00020 -0.00035 -0.00015 -0.00012 0.00000 -0.00006 0.00006 0.00028 0.00021 0.00031 0.00025 0.00008 0.00014 0.00005 0.00011 -0.00010 -0.00018 -0.00006 -0.00014 0.00001 -0.00009 0.00007 -0.00003 0.00006 -0.00015 0.00000 -0.00021 0.00112 0.00114 0.00110 0.00119 0.00120 0.00117 0.00007 0.00004 0.00001 -0.00002 -0.00008 -0.00009 -0.00002 -0.00003 0.00003 0.00003 -0.00014 -0.00014 -0.00006 0.00005 0.00012 0.00024 0.00002 0.00005 0.00006 0.00010 -0.00003 -0.00005 -0.00009 -0.00011 -0.00036 -0.00031 -0.00031 -0.00026 0.00005 0.00005 0.00000 -0.00001 -0.00003 -0.00014 0.00005 -0.00006 -0.00055 -0.00052 -0.00058 -0.00045 -0.00043 -0.00049 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 -0.00016 -0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00006 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00006 -0.00004 0.00005 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00014 0.00014 0.00000 -0.00005 0.00004 0.00001 0.00012 -0.00014 0.00002 0.00006 0.00007 -0.00008 -0.00007 0.00002 0.00000 -0.00007 0.00004 0.00003 -0.00001 0.00023 -0.00021 0.00004 -0.00006 0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00009 0.00010 0.00002 0.00008 -0.00010 0.00001 0.00005 -0.00006 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00010 0.00009 -0.00005 -0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00005 -0.00001 0.00000 -0.00013 -0.00003 0.00012 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00010 -0.00005 0.00001 -0.00002 -0.00001 0.00055 0.00056 0.00056 -0.00094 -0.00089 0.00012 0.00000 -0.00013 -0.00025 0.00067 0.00066 0.00067 0.00090 0.00088 0.00090 0.00154 0.00148 0.00147 0.00130 0.00124 0.00123 0.00004 0.00014 -0.00021 -0.00008 0.00004 -0.00011 0.00024 0.00011 0.00010 0.00025 -0.00044 -0.00029 0.00000 0.00012 -0.00017 -0.00005 -0.00013 0.00005 -0.00021 -0.00003 -0.00004 -0.00011 0.00003 -0.00004 0.00009 0.00012 0.00001 0.00004 0.00024 0.00013 0.00007 -0.00004 -0.00020 -0.00036 -0.00003 -0.00019 0.00194 0.00202 0.00199 0.00208 0.00216 0.00213 0.00017 0.00004 0.00003 -0.00010 -0.00012 -0.00014 0.00002 0.00000 -0.00003 -0.00001 -0.00006 -0.00004 0.00004 0.00002 0.00008 0.00007 -0.00005 0.00008 -0.00002 0.00011 0.00003 -0.00002 -0.00003 -0.00008 -0.00087 -0.00075 -0.00083 -0.00071 0.00001 -0.00001 0.00007 0.00005 -0.00007 -0.00005 -0.00010 -0.00008 0.00099 0.00086 0.00100 0.00109 0.00096 0.00110 -0.00004 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00007 0.00005 3.44204 2.79215 2.63416 2.41241 2.63402 2.78509 2.78621 2.59096 2.59310 2.58144 2.58626 2.60807 1.92282 1.92044 2.60199 1.91989 1.91950 2.81782 2.69184 2.68480 2.68920 2.72632 2.86307 2.67319 2.67371 2.09955 2.09493 2.68310 2.68019 2.67471 2.68084 2.85652 2.64862 2.06742 2.66712 2.07039 2.06692 2.86207 2.06711 2.67259 2.07339 2.66392 2.06845 2.06969 2.09162 2.08237 2.08215 2.09039 2.07886 2.09370 2.07660 2.09270 2.09225 2.05824 2.06586 2.19452 2.01376 2.03420 2.02818 2.05583 2.11601 2.10798 2.07287 2.08421 2.12610 2.11128 2.12008 2.05180 2.15466 2.10754 2.02098 2.10103 2.09614 2.08566 1.87923 1.89417 1.91962 1.94068 1.93515 1.89466 2.04379 2.18398 2.05541 2.08382 2.14125 2.05353 2.10613 2.09225 2.08478 2.12274 2.08098 2.07910 2.10561 2.07134 2.10623 2.13665 2.00500 2.14150 2.08031 2.07653 2.12634 2.10391 2.09772 2.08151 2.09623 2.09567 2.09128 2.01763 2.13959 2.12584 2.09631 2.07196 2.11484 2.12290 2.08525 2.07485 2.09780 2.09189 2.09349 1.93042 1.95968 1.90264 1.88202 1.86991 1.91705 2.20674 2.03657 2.03987 1.91932 1.89526 1.93699 1.92017 1.89551 1.89655 1.93805 1.95291 1.90327 1.89079 1.88955 1.88758 3.06498 0.96257 -1.10777 -3.06669 0.08102 0.10432 -3.01642 -2.88600 0.27644 2.28617 0.18429 -1.89928 -0.99122 -3.09310 1.10651 0.15721 -1.95790 2.23788 -2.83709 1.33099 -0.75642 -0.00208 3.13078 0.00155 -3.13850 3.11575 -0.00936 0.00410 -3.13904 -0.02206 3.10319 -3.07622 0.04902 0.00118 -3.13903 -3.13721 0.00577 1.05590 -2.08175 -2.09238 1.05315 -3.13978 0.00830 0.00824 -3.12686 -3.13646 0.03445 -0.00133 -3.11361 -3.14058 0.01043 -0.00275 -3.13492 -3.13643 0.02265 0.00881 -3.11529 -0.61080 1.46205 -2.71147 2.55922 -1.65112 0.45854 -3.11142 0.03171 0.00192 -3.13813 3.08527 -0.04992 -0.02814 3.11984 0.00753 -3.13041 -3.13972 0.00553 3.13691 -0.01506 0.00147 3.13269 0.03366 -3.10950 3.06993 -0.07323 -0.04329 3.08563 -3.08481 0.04410 -2.36423 0.75697 0.67376 -2.48822 3.13466 -0.01058 -0.01339 3.12455 -0.00350 -3.13482 3.10880 -0.02251 1.49862 -2.68137 -0.55302 -1.65173 0.45146 2.57981 0.01854 -3.12645 -3.12943 0.00877 0.01745 -3.12075 -3.11115 0.03384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.005824 0.001270 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.593300e-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 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 18 20 21 21 23 23 25 26 26 26 28 28 28 29 29 29 19 12 13 24 24 28 29 18 27 22 27 22 48 49 27 50 51 10 15 16 18 22 12 17 21 30 31 19 20 17 23 24 19 32 20 33 34 26 35 25 36 25 37 38 39 40 41 42 43 44 45 46 47 1.8215 1.4776 1.3939 1.2766 1.3939 1.4738 1.4744 1.3711 1.3722 1.366 1.3686 1.3801 1.0175 1.0163 1.3769 1.016 1.0158 1.4911 1.4244 1.4208 1.4231 1.4427 1.5151 1.4146 1.4149 1.111 1.1086 1.4198 1.4183 1.4154 1.4186 1.5116 1.4016 1.094 1.4114 1.0956 1.0938 1.5146 1.0939 1.4143 1.0972 1.4097 1.0946 1.0952 1.1068 1.1019 1.1018 1.1062 1.1001 1.1079 1.0989 1.1074 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 24 24 28 18 22 22 22 48 27 27 50 10 10 15 9 9 18 12 12 17 2 2 2 11 11 30 2 2 19 17 17 23 9 9 19 9 9 20 11 11 14 5 5 10 1 1 13 13 13 16 11 11 25 6 6 7 14 14 25 3 3 4 21 21 23 18 18 18 39 39 40 5 5 6 4 4 4 42 42 43 4 4 4 45 45 46 2 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 13 28 29 29 27 27 48 49 49 50 51 51 15 16 16 18 22 22 17 21 21 11 30 31 30 31 31 19 20 20 23 24 24 19 32 32 20 33 33 14 34 34 10 26 26 13 15 15 16 35 35 25 36 36 7 10 10 25 37 37 4 14 14 23 38 38 39 40 41 40 41 41 6 8 8 42 43 44 43 44 44 45 46 47 46 47 47 117.9249 118.3669 125.7342 115.3788 116.552 116.2048 117.7905 121.2367 120.7775 118.7659 119.4171 121.8166 120.9757 121.4635 117.5598 123.456 120.7508 115.7928 120.3734 120.1083 119.4986 107.6682 108.5237 109.9909 111.1967 110.8747 108.5559 117.1043 125.1305 117.7642 119.3943 122.6714 117.6708 120.67 119.8806 119.4483 121.6249 119.2298 119.1244 120.6432 118.6843 120.6725 122.4197 114.8733 122.705 119.1923 118.9736 121.8338 120.5447 120.1899 119.2627 120.105 120.0718 119.8222 115.6022 122.5915 121.7992 120.1089 118.7204 121.1666 121.6357 119.4769 118.8766 120.1958 119.8573 119.9466 110.6018 112.2815 109.0132 107.8391 107.1397 109.8321 126.4371 116.688 116.8748 109.971 108.5891 110.9794 110.0164 108.6044 108.6662 111.0433 111.8879 109.0524 108.3335 108.2646 108.1515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 28 28 29 29 24 24 24 29 29 29 24 24 24 28 28 28 27 27 18 18 27 27 22 22 48 48 49 49 50 50 51 51 15 15 16 16 10 10 16 16 10 10 15 15 9 9 22 22 9 9 18 18 17 17 17 21 21 21 12 12 21 21 12 12 17 17 2 2 20 20 2 2 19 19 23 23 24 24 17 17 24 24 17 17 23 23 9 9 32 32 9 9 33 33 5 5 5 10 10 10 11 11 36 36 14 14 37 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 21 21 21 21 23 23 23 12 12 12 13 13 24 24 24 24 28 28 28 28 28 28 29 29 29 29 29 29 18 18 27 27 22 22 27 27 22 22 22 22 27 27 27 27 10 10 10 10 15 15 15 15 16 16 16 16 18 18 18 18 22 22 22 22 12 12 12 12 12 12 17 17 17 17 21 21 21 21 19 19 19 19 20 20 20 20 17 17 17 17 23 23 23 23 24 24 24 24 19 19 19 19 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 25 25 11 30 31 19 20 3 14 3 14 42 43 44 42 43 44 45 46 47 45 46 47 10 26 6 8 7 10 5 8 6 10 6 10 5 6 5 6 18 22 18 22 19 32 19 32 20 33 20 33 5 26 5 26 6 7 6 7 2 30 31 2 30 31 14 34 14 34 25 36 25 36 1 15 1 15 16 35 16 35 11 34 11 34 25 37 25 37 3 4 3 4 1 13 1 13 13 35 13 35 39 40 41 39 40 41 23 38 23 38 21 38 21 175.5787 55.1191 -63.5026 -175.6546 4.6934 5.9705 -172.8281 -165.3483 15.8531 130.9493 10.5213 -108.8593 -56.8444 -177.2724 63.3469 8.9191 -112.2638 128.1367 -162.6279 76.1892 -43.4103 -0.1211 179.3725 0.1009 -179.8188 178.5168 -0.5298 0.2207 -179.8598 -1.2696 177.7853 -176.2293 2.8256 0.0674 -179.8602 -179.7386 0.3338 60.506 -119.2784 -119.8727 60.3428 -179.8939 0.4816 0.4706 -179.154 -179.7106 1.9674 -0.0769 -178.3989 -179.9559 0.59 -0.1616 -179.6157 -179.693 1.3186 0.5067 -178.4817 -35.1073 83.6532 -155.4701 146.5135 -94.7261 26.1506 -178.2807 1.8149 0.1084 -179.796 176.78 -2.8527 -1.6135 178.7538 0.4327 -179.359 -179.889 0.3193 179.7294 -0.8641 0.0795 179.486 1.9316 -178.1659 175.8952 -4.2023 -2.4816 176.7947 -176.7451 2.5312 -135.4106 43.4145 38.6513 -142.5236 179.6023 -0.6056 -0.7716 179.0206 -0.1968 -179.6089 178.1269 -1.2852 85.8078 -153.6805 -31.7431 -94.7001 25.8116 147.749 1.0649 -179.131 -179.3015 0.5026 0.9984 -178.8054 -178.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.7099999999997 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3815350 0.0558216 0.0522258 -14.00716 -13.98426 -13.97741 -9.99498 -9.98768 -9.98213 -9.98150 -9.97271 -9.96412 -9.94410 -9.92418 -9.92315 -9.92168 -9.92139 -9.92085 -9.91760 -9.91732 -9.91696 -9.91359 -9.91171 -9.91029 -9.90940 -9.90214 -9.88282 -9.19554 -7.02101 -7.00753 -7.00658 -1.00123 -0.96043 -0.90726 -0.85588 -0.84432 -0.83696 -0.81746 -0.79852 -0.78739 -0.78011 -0.73624 -0.71713 -0.69936 -0.68637 -0.67337 -0.65268 -0.64995 -0.63401 -0.62784 -0.58890 -0.57503 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -2.1777 2.4024 -3.3247 4.6441 -192.3174 -158.9866 -175.0833 9.3771 -10.8455 5.4576 -16.8549 16.4759 0.3791 9.3771 -10.8455 5.4576 -422.0834 76.7762 -9.9413 32.7444 13.6334 -185.8173 -64.4721 31.3561 -2.2791 39.4731 -21146.6318 -2559.7839 -1074.7952 934.3188 -593.9487 -191.4189 -73.3363 -35.8427 -132.9355 -3856.3379 -4102.4536 -634.3310 135.0778 -74.9114 -135.6490 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.7099999999997 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780580 0.0530687 0.0485953 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= 311 311 311 311 311 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 18168 LenP2D= 54433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.56D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 310 310 311 311 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1695.50050342782 -1695.46200397295 0.038499454875 -1695.82354359556 -0.361539622618 -1695.64152548263 0.182018112931 -1695.99376527189 -0.352239789262 -1696.01822070726 -0.024455435369 -1696.02332202226 -0.005101314992 -1696.02414251505 -0.000820492794 -1696.02419449397 -0.000051978916 -1696.02420533033 -0.000010836367 -1696.02428372142 -0.000078391083 -1696.02429483704 -0.000011115620 -1696.02428891816 0.000005918872 -1696.02429603062 -0.000007112458 -1696.02429626770 -0.000000237082 -1696.02429626989 -0.000000002192 -1696.02429627007 -0.000000000180 -1696.02429627004 0.000000000029 -1696.02429627011 -0.000000000062 -1696.02429627 19 1.689807203916e+03 -9.415482967915e+03 3.308700635934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. -8.56761879e-01 9.45192418e-01 -1.30803739e+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 43 44 45 46 47 48 49 50 51 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029367160 -0.031384668 -0.019921569 0.005709393 0.003495321 0.001943078 0.046318458 -0.010849769 0.052178009 -0.007162374 -0.006430722 -0.009322960 -0.020154171 0.001846332 -0.005422431 -0.001847634 -0.002721485 0.008143104 0.000536596 -0.007545173 0.001752308 0.007688617 -0.002839243 -0.002237084 -0.002927145 0.001498033 -0.000600632 -0.007224851 -0.000636185 -0.001090558 -0.005926748 0.008969029 0.003740666 0.000895890 -0.005720334 -0.003637310 0.000669861 -0.007941013 -0.004668777 0.001675851 -0.010928385 -0.001877631 -0.002128063 -0.002715740 -0.001657279 -0.003933551 0.006115096 0.002891315 -0.003783783 -0.003600177 0.002365335 -0.009621807 0.000073991 -0.007043326 -0.023863745 0.020899834 0.013608528 0.001442353 0.004316045 0.002743309 -0.002905689 0.004228815 0.000404794 -0.015127981 0.000762470 -0.002030365 0.009378394 0.001956849 0.000244130 -0.031263306 0.004045037 -0.041681349 0.008678654 0.007597261 -0.001151605 0.005625329 -0.007390532 0.011623370 0.014731659 0.003502037 0.000383488 0.004906436 0.003263409 0.006615419 0.000087360 0.002879266 -0.000101670 -0.001741871 0.002619095 0.002255893 0.002302275 0.004680854 0.002470761 -0.000587143 -0.001616828 -0.001067765 -0.001979686 0.001077492 0.000669638 0.000005880 0.000308004 -0.001095495 0.002887156 0.004314633 0.002135337 -0.002639197 0.004650058 -0.000386872 0.002329754 -0.000985810 -0.000279839 0.002464348 0.003117689 -0.001007804 0.003807275 -0.000718754 -0.000804858 0.003387867 0.002283930 0.000981810 -0.003232743 0.001926114 -0.003546454 -0.003655115 -0.001503276 -0.001040744 -0.004204061 0.004516337 -0.003542019 0.000082751 -0.000414055 -0.003533014 0.000048703 -0.001531213 0.001780437 -0.001571516 -0.000391372 -0.001172518 0.002364682 -0.002190206 0.000357762 -0.009023325 0.001321736 -0.002426100 0.011103604 0.002081211 0.002028904 0.000336554 -0.004494903 0.008366719 -0.002327356 0.006203862 -0.007336086 0.052178009 0.009733818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1696.04575504202 -1696.04573542847 0.000019613541 -1696.04599050623 -0.000255077759 -1696.04600013206 -0.000009625823 -1696.04599312682 0.000007005237 -1696.04600230320 -0.000009176380 -1696.04600254153 -0.000000238328 -1696.04600254445 -0.000000002921 -1696.04600254465 -0.000000000200 -1696.04600254468 -0.000000000037 -1696.04600254464 0.000000000047 -1696.04600254 11 1.688766098508e+03 -9.316870899091e+03 3.259956878364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373648 IEndB= 373648 NGot= 939524096 MDV= 939284395 LenX= 939284395 LenY= 939166990 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. (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 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-100.709679 -18.812239 -18.722302 -14.031449 -14.015770 -14.007839 -13.985355 -13.978613 -9.994732 -9.993155 -9.989631 -9.986313 -9.977104 -9.974424 -9.949007 -9.932927 -9.930152 -9.928896 -9.927539 -9.927090 -9.924476 -9.923853 -9.919768 -9.918566 -9.915864 -9.914624 -9.912362 -9.910929 -9.886104 -9.188478 -7.014443 -7.000560 -6.999972 -0.991263 -0.935658 -0.914146 -0.858512 -0.847008 -0.818889 -0.814620 -0.792206 -0.786908 -0.771856 -0.731764 -0.714958 -0.696123 -0.684701 -0.675192 -0.653241 -0.651369 -0.634718 -0.631363 -0.590643 -0.574016 -0.568204 -0.561646 -0.546578 -0.537449 -0.510953 -0.499962 -0.494117 -0.492734 -0.473266 -0.458836 -0.452014 -0.447736 -0.446437 -0.439093 -0.426907 -0.421317 -0.419611 -0.415695 -0.414078 -0.402152 -0.396406 -0.393812 -0.389298 -0.382210 -0.372212 -0.364444 -0.362463 -0.359403 -0.356753 -0.346915 -0.343519 -0.342411 -0.340365 -0.333843 -0.330091 -0.320340 -0.318823 -0.314528 -0.308365 -0.301729 -0.298691 -0.296465 -0.272221 -0.259773 -0.247596 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0.466963 0.475241 0.480598 0.484102 0.491026 0.501075 0.509738 0.517573 0.535191 0.538454 0.540392 0.544538 0.547585 0.557109 0.560516 0.572537 0.579615 0.581587 0.593863 0.602249 0.612317 0.618533 0.622328 0.630455 0.632484 0.639052 0.649311 0.664493 0.682364 0.685994 0.692918 0.696256 0.698870 0.718759 0.728347 0.738663 0.742893 0.756680 0.758205 0.789696 0.796695 0.799559 0.813268 0.830059 0.840659 0.852428 0.856278 0.863749 0.868148 0.887270 0.892922 0.900171 0.906844 0.921297 0.927248 0.936599 0.937671 0.938043 0.951837 0.961403 0.970846 0.985260 0.994995 1.016667 1.024577 1.031078 1.041602 1.053767 1.059067 1.067600 1.080435 1.093416 1.101093 1.121115 1.121912 1.128988 1.137879 1.139860 1.158845 1.163001 1.168278 1.182826 1.195068 1.214443 1.231218 1.245550 1.271385 1.290381 1.293548 1.315785 1.334696 1.347746 1.372636 1.379096 1.431048 1.455157 1.473670 1.494038 1.527815 1.696214 1.803172 5.875636 5.909431 5.940267 8.832123 22.276545 22.321695 22.436498 22.477984 22.512910 22.526884 22.532110 22.549073 22.574951 22.580034 22.596653 22.604468 22.612454 22.640508 22.654619 22.672597 22.701157 22.710223 22.740752 22.776457 22.785118 31.460238 31.477637 31.495216 31.562450 31.570132 41.552130 41.570809 217.736298 137.016921 29.115687 29.117828 22.047263 22.045674 22.045921 22.045703 22.045612 15.957913 15.956720 15.955805 15.956576 15.957631 15.955049 15.956038 15.954362 15.954314 15.954354 15.957584 15.953507 15.954172 15.953790 15.954811 15.957394 15.955559 15.952919 15.954519 15.953057 15.955051 21.398438 20.479095 20.497732 20.498142 2.523048 2.400352 1.823338 1.916522 2.106516 1.860082 1.933742 1.540970 2.079803 2.240525 1.719870 1.674889 1.614328 1.931899 1.802455 1.498601 1.574514 1.677795 1.651211 1.747196 1.517440 1.523424 1.630274 1.700379 1.535455 1.408875 1.468042 1.498166 1.513148 1.274499 1.588858 1.488329 1.463582 1.256249 1.297911 1.495256 1.091102 1.417926 1.718157 1.425682 1.423437 1.516515 1.400390 1.307883 1.371977 1.229308 1.422758 1.312954 1.145745 1.049870 1.389969 1.485398 1.588696 1.508270 1.254961 1.337635 1.524992 1.366938 1.625978 1.556771 1.999186 1.777282 1.561503 2.421879 1.412268 1.919173 1.506830 1.311249 1.220770 1.820905 1.755419 1.993224 2.287748 1.855119 1.674502 1.615890 1.495994 1.661657 1.482885 1.800441 2.556503 1.917515 2.008577 2.187174 1.428745 1.422800 1.343012 1.373018 1.751324 1.548390 1.335413 1.340373 1.998003 1.474465 1.232337 1.258323 1.259188 1.258669 1.267666 1.184249 1.239173 1.137731 1.362717 1.457531 1.365246 1.375097 1.185401 1.307851 1.332646 1.277772 1.530989 1.765057 1.342998 1.518282 1.241352 1.503359 1.426548 1.380735 1.313229 1.947626 1.520703 1.326767 1.198190 1.775977 1.460302 1.388896 1.525013 1.743414 1.361835 1.508447 1.457802 2.025854 1.472247 1.505425 1.577497 1.718010 1.592579 1.467476 1.512486 1.466397 1.521108 1.361394 1.328398 1.628577 1.741813 1.931851 1.718869 1.781376 1.690971 2.217517 1.795960 1.667196 1.941920 2.000819 1.961209 2.012320 1.871495 1.889124 2.025470 1.907081 1.981599 2.076586 1.859906 2.087980 2.200181 2.054184 2.182039 2.286833 2.237939 2.164200 2.311332 2.052711 1.912402 1.874667 1.990391 2.310537 2.449628 2.039013 2.710208 1.988142 2.065176 2.167643 1.948215 2.084396 1.990133 2.044902 2.685640 2.514213 2.039800 2.311960 2.391367 2.550222 2.652240 2.395512 2.475643 2.253151 3.092593 2.838572 2.624028 2.516144 2.524254 2.220299 2.236703 2.411415 2.461727 2.468006 2.526408 2.382625 2.513696 2.368164 2.192042 2.513021 2.493209 2.330731 2.433343 2.402188 2.805659 2.552542 2.669465 2.596147 2.831413 2.826479 2.761421 2.553528 2.745777 2.755515 2.732261 2.833047 2.915567 2.837632 3.083717 2.969050 3.057580 2.840482 2.971410 2.962514 2.919840 2.938380 2.900543 2.960807 3.017714 2.755701 2.778033 2.805051 2.879477 2.595386 2.937030 2.930879 2.769682 2.760961 2.630169 2.797874 2.877293 2.789981 2.782186 2.870812 2.923360 2.903073 3.000729 2.674790 2.677143 2.919897 2.847186 2.711191 3.353069 2.978664 3.141097 3.166121 3.544378 3.482027 3.131517 3.050642 3.881570 4.028187 5.188611 5.380790 16.517330 16.552306 16.533241 34.872420 57.408801 57.409122 57.399207 57.407549 57.410183 57.403291 57.395947 57.407371 57.396134 57.409496 57.401842 57.401411 57.400514 57.393637 57.395597 57.389087 57.399085 57.399803 57.389725 57.383895 57.383652 80.070851 80.072722 80.072872 80.070489 80.072401 105.841526 105.844622 561.956917 1.688766098508D+03 PT21158.300S 2018-04-12T00:03:47.000+02:00 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97440 1.00958 1.08938 0.91835 1.79515 1.79482 1.79899 0.22717 0.22762 0.22767 0.83455 0.82677 0.87535 0.76834 0.76977 0.88395 1.13231 0.85931 0.94440 0.90505 1.03802 1.15751 1.25095 0.23850 0.32756 0.41592 1.13243 0.85926 0.96841 0.84540 1.04675 1.26864 1.09734 0.29911 0.42302 0.30621 1.15922 0.83113 0.82436 0.66913 1.08068 0.96223 1.02665 0.28758 0.10233 0.18477 1.15971 0.83037 0.88178 0.73603 0.95270 0.98221 1.00615 0.00680 0.31012 0.23688 1.15967 0.83045 0.87683 0.72967 0.97470 0.95359 1.01966 0.07631 0.24318 0.25292 1.15908 0.83127 0.82274 0.74709 0.99914 1.11982 1.03296 0.17241 0.42691 0.29877 1.15908 0.83132 0.82501 0.72382 0.96211 1.12492 1.06881 0.19546 0.40194 0.28346 1.17427 0.81385 0.74533 0.48242 0.91739 0.89136 0.82410 -0.13722 -0.10458 0.13233 1.17413 0.81395 0.73580 0.40281 0.89396 0.89434 0.88807 -0.12021 0.17386 0.07691 1.17434 0.81391 0.75568 0.38214 0.89276 0.93465 0.78404 -0.15188 -0.25875 0.19954 1.17436 0.81401 0.74404 0.69514 0.88863 0.80562 0.91647 0.12148 0.12792 0.17990 1.17436 0.81391 0.77416 0.23897 0.78760 0.91897 0.86317 -0.02610 -0.12592 0.08236 1.17431 0.81386 0.75762 0.39552 0.92754 0.91246 0.78513 -0.21488 -0.08588 0.22215 1.17435 0.81389 0.74984 0.53200 0.90494 0.91002 0.81655 0.02831 0.22918 0.22041 1.17436 0.81392 0.74928 0.56519 0.92628 0.89501 0.80270 0.10721 0.14697 0.21505 1.17432 0.81385 0.74920 0.58261 0.92916 0.93927 0.76832 0.10604 0.18290 0.21881 1.17446 0.81387 0.77074 0.36374 0.87280 0.80562 0.86888 -0.02034 0.15641 0.07890 1.17429 0.81387 0.73978 0.69594 0.90307 0.85970 0.85883 0.07866 0.05999 0.19568 1.17427 0.81409 0.74651 0.51527 0.92288 0.90250 0.83507 -0.01214 0.18685 0.24325 1.17435 0.81402 0.75067 0.55663 0.92599 0.93522 0.77110 0.11471 0.18525 0.24341 1.17445 0.81397 0.77450 0.30163 0.88538 0.79951 0.84924 0.03913 0.11287 0.14655 1.17437 0.81399 0.75343 0.55771 0.94775 0.91663 0.76035 0.20400 0.04688 0.22885 1.17444 0.81389 0.78762 0.26468 0.81428 0.89621 0.81877 0.14241 0.11993 0.08520 1.17438 0.81411 0.75584 0.50685 0.92623 0.93641 0.76016 0.02548 0.07271 0.23799 1.17415 0.81424 0.72435 0.72100 0.93121 0.92030 0.90054 0.21982 0.20824 0.18595 1.17447 0.81433 0.78227 0.26439 0.85620 0.81233 0.84421 0.02648 0.22078 0.26179 1.17424 0.81441 0.73168 0.69743 0.93909 0.77925 0.97067 0.19571 0.08993 0.23214 1.17425 0.81438 0.73263 0.71012 0.87737 0.95990 0.85238 0.14650 0.21139 0.14687 0.51266 0.25417 0.51556 0.25686 0.51271 0.20838 0.51556 0.22735 0.51230 0.21910 0.51903 0.22023 0.51965 0.23877 0.51536 0.22346 0.51857 0.24734 0.51004 0.24751 0.50885 0.25264 0.50703 0.23833 0.51314 0.25993 0.50006 0.22111 0.51292 0.26079 0.50937 0.23603 0.51189 0.24337 0.51291 0.26067 0.49409 0.18784 0.49827 0.18044 0.49446 0.18339 0.49553 0.18554 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.010297 -0.269535 -0.246573 -0.128077 -0.102752 -0.116990 -0.610196 -0.575928 0.260754 0.066378 0.473594 -0.467576 0.498522 0.312170 -0.379503 -0.395974 -0.464480 0.114917 -0.379812 -0.328547 -0.471343 0.102769 -0.403961 0.082565 -0.210145 -0.799802 -0.057243 -0.624536 -0.625790 0.233166 0.227581 0.278910 0.257092 0.268598 0.260747 0.241579 0.261175 0.234093 0.242452 0.238507 0.254637 0.226929 0.278828 0.226296 0.254602 0.244740 0.226425 0.318069 0.321297 0.322146 0.318927 0.00000 -14.00784 -13.98536 -13.97861 -9.99473 -9.99315 -9.98963 -9.98631 -9.97710 -9.97442 -9.94901 -9.93293 -9.93015 -9.92890 -9.92754 -9.92709 -9.92448 -9.92385 -9.91977 -9.91857 -9.91586 -9.91462 -9.91236 -9.91093 -9.88610 -9.18848 -7.01444 -7.00056 -6.99997 -0.99126 -0.93566 -0.91415 -0.85851 -0.84701 -0.81889 -0.81462 -0.79221 -0.78691 -0.77186 -0.73176 -0.71496 -0.69612 -0.68470 -0.67519 -0.65324 -0.65137 -0.63472 -0.63136 -0.59064 -0.57402 -0.56820 -0.56165 -0.54658 -0.53745 -0.51095 -0.49996 -0.49412 -0.49273 -0.47327 -0.45884 -0.45201 -0.44774 -0.44644 -0.43909 -0.42691 -0.42132 -0.41961 -0.41569 -0.41408 -0.40215 -0.39641 -0.39381 -0.38930 -0.38221 -0.37221 -0.36444 -0.36246 -0.35940 -0.35675 -0.34692 -0.34352 -0.34241 -0.34037 -0.33384 -0.33009 -0.32034 -0.31882 -0.31453 -0.30837 -0.30173 -0.29869 -0.29646 -0.27222 -0.25977 -0.24760 -0.23767 -0.23631 -0.23284 -0.21679 -0.21057 -0.20066 -0.19166 -0.19047 -0.18018 -0.06659 -0.05936 -0.05488 -0.04965 -0.04035 -0.02786 -0.01363 0.00273 0.04219 0.06635 0.07457 0.07545 0.07655 0.07864 0.08531 0.09260 0.09345 0.09816 0.10277 0.10321 0.10718 0.11301 0.12242 0.12855 0.12923 0.13303 0.13515 0.14391 0.14757 0.15117 0.15266 0.16049 0.16599 0.16906 0.17568 0.17988 0.18138 0.18284 0.18411 0.19578 0.19744 0.20246 0.20838 0.20991 0.21826 0.21997 0.22676 0.23034 0.23476 0.24339 0.24801 0.25449 0.25658 0.26053 0.26317 0.26482 0.26960 0.27270 0.27607 0.28084 0.29043 0.29288 0.29545 0.30002 0.30681 0.30996 0.31404 0.31851 0.32959 0.33189 0.33435 0.33617 0.34763 0.34887 0.35136 0.35620 0.35820 0.35978 0.36603 0.36950 0.37367 0.38071 0.38376 0.38779 0.39123 0.40012 0.40066 0.40348 0.40507 0.40692 0.40923 0.41639 0.42566 0.42897 0.43125 0.43641 0.44000 0.44368 0.44828 0.45965 0.46696 0.47524 0.48060 0.48410 0.49103 0.50107 0.50974 0.51757 0.53519 0.53845 0.54039 0.54454 0.54758 0.55711 0.56052 0.57254 0.57961 0.58159 0.59386 0.60225 0.61232 0.61853 0.62233 0.63045 0.63248 0.63905 0.64931 0.66449 0.68236 0.68599 0.69292 0.69626 0.69887 0.71876 0.72835 0.73866 0.74289 0.75668 0.75821 0.78970 0.79670 0.79956 0.81327 0.83006 0.84066 0.85243 0.85628 0.86375 0.86815 0.88727 0.89292 0.90017 0.90684 0.92130 0.92725 0.93660 0.93767 0.93804 0.95184 0.96140 0.97085 0.98526 0.99499 1.01667 1.02458 1.03108 1.04160 1.05377 1.05907 1.06760 1.08043 1.09342 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97469 1.01006 1.08965 0.92556 1.79601 1.79253 1.79886 0.22768 0.22823 0.22806 0.83876 0.79216 0.86900 0.82934 0.76958 0.90645 1.13233 0.85932 0.94511 0.91077 1.02301 1.14579 1.26054 0.24408 0.32029 0.42367 1.13252 0.85920 0.97065 0.87095 1.02293 1.29730 1.05364 0.27172 0.46370 0.34664 1.15920 0.83114 0.82111 0.68361 1.05849 0.95356 1.05923 0.23641 0.08332 0.25102 1.15970 0.83038 0.88051 0.73699 0.94515 1.03635 0.96616 -0.01802 0.27175 0.28210 1.15963 0.83048 0.87551 0.71792 0.98818 1.00067 0.97738 0.08036 0.19653 0.28636 1.15905 0.83132 0.81798 0.74710 0.99820 1.03998 1.11757 0.19209 0.31176 0.42128 1.15906 0.83135 0.82188 0.72431 0.95475 1.05977 1.14155 0.18680 0.28448 0.42877 1.17433 0.81388 0.74526 0.48984 0.90506 0.88727 0.81152 -0.11519 -0.12836 0.11640 1.17417 0.81398 0.73397 0.43557 0.87774 0.89316 0.88401 -0.10721 0.06409 0.18315 1.17436 0.81393 0.75360 0.40566 0.88536 0.92821 0.78231 -0.15687 -0.24574 0.20773 1.17438 0.81405 0.74188 0.69627 0.88443 0.79464 0.92084 0.12139 0.12274 0.17861 1.17439 0.81396 0.77139 0.28022 0.77722 0.91685 0.85431 -0.01633 -0.14622 0.09668 1.17436 0.81390 0.75572 0.42932 0.91880 0.90370 0.77873 -0.21427 -0.06592 0.22877 1.17437 0.81391 0.75144 0.54794 0.89707 0.91525 0.80534 0.03550 0.21590 0.20930 1.17438 0.81395 0.74683 0.58265 0.91718 0.89839 0.79805 0.11323 0.17637 0.22250 1.17435 0.81385 0.74813 0.60427 0.92325 0.93975 0.75764 0.09413 0.18076 0.22988 1.17449 0.81389 0.76785 0.40501 0.87115 0.86817 0.78995 -0.03838 0.09836 0.15155 1.17443 0.81388 0.73446 0.75629 0.88965 0.82212 0.83989 0.07548 0.02310 0.19825 1.17431 0.81411 0.74602 0.53274 0.91579 0.89862 0.82472 0.00400 0.17441 0.24238 1.17439 0.81404 0.75119 0.56433 0.92242 0.92684 0.76230 0.10797 0.16887 0.24785 1.17445 0.81398 0.77501 0.29277 0.89562 0.83744 0.80166 0.03398 0.09428 0.15439 1.17441 0.81400 0.75499 0.57401 0.95493 0.90914 0.74014 0.19181 0.04689 0.21989 1.17452 0.81395 0.78572 0.28235 0.83011 0.87723 0.78303 0.09485 0.09889 0.13361 1.17441 0.81413 0.75489 0.52352 0.91808 0.93406 0.75573 0.00756 0.08922 0.24559 1.17418 0.81426 0.72516 0.72071 0.92657 0.89925 0.91158 0.19834 0.19109 0.21306 1.17443 0.81431 0.78384 0.24065 0.86448 0.85520 0.81179 0.02352 0.26261 0.22114 1.17425 0.81438 0.73324 0.69684 0.93085 0.79741 0.96163 0.17908 0.10021 0.22716 1.17425 0.81440 0.73317 0.71349 0.87069 0.97401 0.84453 0.14084 0.21973 0.14672 0.51057 0.25803 0.51377 0.26239 0.51070 0.21940 0.51424 0.21761 0.51300 0.21129 0.51596 0.22710 0.51592 0.24965 0.51147 0.21851 0.51552 0.25292 0.50676 0.25735 0.50927 0.25657 0.50678 0.24292 0.51128 0.26567 0.50365 0.21683 0.51024 0.26617 0.51092 0.22299 0.50996 0.25215 0.51154 0.26101 0.48851 0.18701 0.49055 0.17001 0.48902 0.18334 0.48991 0.18583 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.044476 -0.264922 -0.289258 -0.137081 -0.091061 -0.113014 -0.636344 -0.592723 0.299991 0.047353 0.451443 -0.449227 0.477535 0.276881 -0.366034 -0.443526 -0.466027 0.097960 -0.327548 -0.327103 -0.440195 0.126435 -0.380221 0.125751 -0.217189 -0.774197 -0.051980 -0.615058 -0.631843 0.231399 0.223838 0.269903 0.268154 0.275706 0.256939 0.234421 0.270020 0.231559 0.235887 0.234160 0.250295 0.223047 0.279513 0.223592 0.266082 0.237895 0.227447 0.324485 0.339439 0.327634 0.324260 0.00000 -1.33456787e+00 1.14987889e+00 -7.94432013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3921 2.9227 -2.0192 4.9118 -195.8231 -153.1881 -180.6388 -2.3985 -11.7506 0.8355 -19.2731 23.3619 -4.0888 -2.3985 -11.7506 0.8355 -584.4576 81.9168 28.3544 41.7038 41.6741 -135.7842 -41.5785 21.1477 -1.1826 35.6536 -23245.4373 -2878.6922 -790.6879 366.7429 -804.0903 -243.5629 -54.4453 -6.6634 -46.4863 -4014.8423 -4336.5126 -634.3975 -3.0946 13.2726 -130.7739 0 -1696.0460025 4.408E-9 1.31E-5 -14.3290818,17.3690017,-3.0399199,-1.7832353,-8.7362857,0.6211621 C01 [X(C21H22Cl1N5O2)] -1.3345679 1.1498789 -0.794432 @ -0.000027827 0.000038269 0.000017707 0.000018226 -0.000001819 0.000001781 0.000004682 -0.000002471 -0.000006945 -0.000002501 -0.000004117 -0.000023977 0.000013700 0.000001579 0.000004638 -0.000011919 -0.000003728 0.000019334 -0.000001185 -0.000003476 -0.000002195 -0.000005371 -0.000000498 0.000007608 -0.000002881 0.000025052 0.000009470 -0.000001762 -0.000006013 -0.000005844 0.000003583 -0.000022075 0.000000579 -0.000000630 0.000005845 0.000003727 -0.000041512 0.000021034 0.000021078 -0.000048957 -0.000031882 0.000008801 0.000005070 0.000010936 0.000006455 -0.000009936 -0.000013998 0.000000878 0.000022577 0.000004716 -0.000018368 -0.000019124 -0.000002808 0.000015838 0.000039234 -0.000060975 -0.000039296 0.000019078 -0.000007941 -0.000001738 -0.000009833 0.000003326 0.000016190 0.000018715 0.000003648 -0.000006919 0.000015441 0.000032872 -0.000001399 0.000013482 0.000008620 0.000010402 0.000012077 -0.000011006 0.000002433 0.000004290 0.000011440 0.000006377 0.000002996 0.000011035 -0.000025633 0.000008012 0.000002319 -0.000002860 0.000000127 -0.000001485 0.000010132 0.000006071 0.000006521 0.000004592 -0.000002295 -0.000007218 -0.000004460 -0.000007000 -0.000002100 -0.000002886 0.000002734 0.000002120 0.000004732 -0.000006143 0.000005731 -0.000000901 -0.000000595 0.000001971 -0.000001143 0.000000744 0.000001287 0.000001493 -0.000000138 -0.000012563 0.000003667 -0.000001002 0.000000388 0.000002582 0.000004461 -0.000008331 -0.000008369 0.000000166 -0.000001966 -0.000007682 -0.000002397 -0.000000325 -0.000005502 -0.000001977 -0.000004991 -0.000004879 -0.000002386 -0.000002176 -0.000006843 -0.000003257 -0.000002381 -0.000007298 0.000003567 0.000002464 -0.000005263 -0.000005092 0.000002084 -0.000005292 -0.000002151 -0.000002024 -0.000002081 -0.000001396 0.000004294 0.000007402 -0.000000283 0.000005981 0.000008822 0.000000160 0.000000782 -0.000000550 0.000000354 0.000004055 0.000001602 389.7099999999997 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000290828 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H22ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.7099999999997 0 1 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1411.inp" -scrdir="/scratch/" chk=000290828-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290828 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000079 0.000017 0.040488 0.011474 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.412886e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2672.1019472419 342 796 342 108 108 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 51 51 51 1.00e+00 60 F C21H22ClN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.7099999999997 AuxInfo=1/0/N:26,28,29,25,21,23,16,20,17,15,12,18,11,9,14,19,13,10,22,24,27,1,7,8,5,6,4,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.2,26.2,28.1/rA:51ClOO1NN2N2NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s2s11;s2;;s9;s9;s11s14;s5s10;s1s13s15;s13s16;s11;s6s7s10;s14;s3s4s14;s21s23;s18;s5s6s8;s4;s4;s12;s12;s15;s16;s17;s20;s21;s23;s25;s26;s26;s26;s28;s28;s28;s29;s29;s29;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780580 0.0530687 0.0485953 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= 24753 NPrTT= 125924 LenC2= 18168 LenP2D= 54433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.56D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 310 310 311 311 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1695.54925386299 -1694.80698892651 0.742264936472 -1695.60383836596 -0.796849439449 -1695.93880894402 -0.334970578058 -1695.96491434218 -0.026105398159 -1696.03812695313 -0.073212610953 -1696.04486318806 -0.006736234923 -1696.04555904323 -0.000695855171 -1696.04577773121 -0.000218687981 -1696.04578678749 -0.000009056283 -1696.04597462014 -0.000187832649 -1696.04598650097 -0.000011880826 -1696.04597814387 0.000008357099 -1696.04598888031 -0.000010736439 -1696.04598919064 -0.000000310332 -1696.04598920634 -0.000000015704 -1696.04598920722 -0.000000000880 -1696.04598920732 -0.000000000096 -1696.04598920730 0.000000000022 -1696.04598921 19 1.688766189189e+03 -9.316871173365e+03 3.259957047726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374212 IEndB= 374212 NGot= 939524096 MDV= 939283831 LenX= 939283831 LenY= 939166426 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523240 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= 610000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 8.67D+02 1.62D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 2.54D+02 3.26D+00. 153 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 9.75D-01 9.09D-02. 153 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 6.80D-04 1.38D-03. 117 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 1.75D-07 2.28D-05. 17 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 1.78D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 5.59D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 749 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.384 -9.852 292.388 -5.962 5.550 164.715 740.436 -26.506 578.410 -9.863 12.292 297.452 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8630.600S 2018-04-12T00:40:08.000+02:00 -100.70968 -18.81224 -18.72230 -14.03145 -14.01577 -14.00784 -13.98535 -13.97861 -9.99473 -9.99315 -9.98963 -9.98631 -9.97710 -9.97442 -9.94901 -9.93292 -9.93015 -9.92889 -9.92754 -9.92709 -9.92447 -9.92385 -9.91977 -9.91857 -9.91586 -9.91462 -9.91236 -9.91092 -9.88611 -9.18848 -7.01444 -7.00056 -6.99997 -0.99126 -0.93566 -0.91414 -0.85851 -0.84701 -0.81889 -0.81462 -0.79221 -0.78691 -0.77185 -0.73176 -0.71496 -0.69612 -0.68470 -0.67519 -0.65324 -0.65137 -0.63472 -0.63136 -0.59064 -0.57401 -0.56820 -0.56165 -0.54658 -0.53745 -0.51095 -0.49996 -0.49412 -0.49273 -0.47327 -0.45884 -0.45201 -0.44774 -0.44644 -0.43909 -0.42691 -0.42132 -0.41961 -0.41569 -0.41408 -0.40215 -0.39641 -0.39381 -0.38930 -0.38221 -0.37221 -0.36444 -0.36246 -0.35940 -0.35675 -0.34691 -0.34352 -0.34241 -0.34037 -0.33384 -0.33009 -0.32034 -0.31882 -0.31453 -0.30836 -0.30173 -0.29869 -0.29646 -0.27222 -0.25977 -0.24759 -0.23767 -0.23631 -0.23284 -0.21679 -0.21057 -0.20066 -0.19166 -0.19047 -0.18018 -0.06659 -0.05936 -0.05488 -0.04965 -0.04035 -0.02786 -0.01363 0.00273 0.04219 0.06635 0.07457 0.07545 0.07655 0.07864 0.08531 0.09260 0.09345 0.09816 0.10277 0.10321 0.10718 0.11301 0.12243 0.12855 0.12923 0.13303 0.13515 0.14391 0.14757 0.15117 0.15266 0.16049 0.16599 0.16906 0.17569 0.17988 0.18138 0.18284 0.18411 0.19578 0.19744 0.20246 0.20838 0.20991 0.21826 0.21998 0.22677 0.23034 0.23476 0.24339 0.24802 0.25448 0.25659 0.26054 0.26317 0.26482 0.26960 0.27271 0.27607 0.28083 0.29043 0.29289 0.29545 0.30003 0.30682 0.30996 0.31405 0.31851 0.32959 0.33189 0.33435 0.33616 0.34763 0.34887 0.35136 0.35619 0.35820 0.35978 0.36603 0.36951 0.37367 0.38071 0.38377 0.38780 0.39123 0.40012 0.40067 0.40348 0.40507 0.40692 0.40923 0.41638 0.42566 0.42897 0.43126 0.43641 0.43999 0.44368 0.44828 0.45965 0.46697 0.47524 0.48060 0.48410 0.49103 0.50107 0.50974 0.51758 0.53519 0.53845 0.54039 0.54454 0.54758 0.55711 0.56052 0.57253 0.57962 0.58158 0.59386 0.60225 0.61232 0.61854 0.62233 0.63045 0.63248 0.63905 0.64932 0.66450 0.68236 0.68600 0.69292 0.69626 0.69887 0.71876 0.72835 0.73866 0.74289 0.75668 0.75821 0.78970 0.79669 0.79956 0.81327 0.83006 0.84066 0.85243 0.85628 0.86375 0.86815 0.88727 0.89292 0.90017 0.90684 0.92130 0.92725 0.93660 0.93767 0.93804 0.95184 0.96140 0.97085 0.98526 0.99500 1.01667 1.02458 1.03108 1.04160 1.05377 1.05907 1.06760 1.08043 1.09343 1.10110 1.12112 1.12191 1.12899 1.13788 1.13986 1.15885 1.16300 1.16828 1.18284 1.19508 1.21445 1.23122 1.24555 1.27139 1.29038 1.29355 1.31579 1.33470 1.34775 1.37263 1.37910 1.43105 1.45515 1.47367 1.49404 1.52781 1.69622 1.80317 5.87564 5.90944 5.94026 8.83213 22.27655 22.32170 22.43650 22.47799 22.51291 22.52689 22.53211 22.54907 22.57495 22.58003 22.59665 22.60447 22.61246 22.64051 22.65462 22.67260 22.70116 22.71022 22.74075 22.77646 22.78512 31.46024 31.47764 31.49522 31.56245 31.57013 41.55213 41.57081 217.73630 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.044470 -0.264926 -0.289271 -0.137061 -0.091059 -0.113016 -0.636347 -0.592719 0.299998 0.047397 0.451433 -0.449257 0.477552 0.276854 -0.366047 -0.443551 -0.466033 0.097948 -0.327561 -0.327105 -0.440173 0.126440 -0.380214 0.125771 -0.217184 -0.774200 -0.051982 -0.615073 -0.631846 0.231411 0.223852 0.269906 0.268143 0.275713 0.256941 0.234419 0.270007 0.231560 0.235894 0.234162 0.250304 0.223052 0.279508 0.223596 0.266081 0.237893 0.227445 0.324486 0.339434 0.327633 0.324259 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 25 26 27 28 29 Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.044470 -0.264926 -0.289271 -0.137061 -0.091059 -0.113016 0.027573 0.059173 0.299998 0.047397 0.451433 0.006006 0.477552 0.276854 -0.096141 -0.175408 -0.190319 0.097948 -0.327561 -0.070163 -0.205754 0.126440 -0.110208 0.125771 0.014376 -0.053840 -0.051982 0.111084 0.099573 0.00000 1.32610026e+00 1.13877577e+00 8.23960639e-01 4.50384451e+02 -9.85183105e+00 2.92388061e+02 -5.96177889e+00 5.54988962e+00 1.64715058e+02 -2.7637 -0.0013 0.0002 0.0007 4.2307 4.8932 10.5122 16.3662 28.4137 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9409 16.3076 28.4000 32.7226 42.3394 50.1743 61.5355 77.6900 86.3178 98.5131 106.1361 116.3679 125.8529 133.2497 149.9316 159.9068 178.9898 198.1467 211.9007 212.8257 224.0918 237.4967 256.0966 262.9355 305.1957 307.7867 324.3269 331.3129 357.1531 364.3264 378.6739 391.1682 418.2960 433.8673 435.6073 443.3845 448.3857 468.1254 508.3823 521.9896 526.5440 532.4882 539.7112 545.7437 563.2478 589.8247 592.9343 616.9042 622.5494 627.7910 663.6861 687.1072 694.6527 712.2605 722.9781 723.7404 727.8693 784.7287 809.8086 814.9019 823.7324 865.1333 890.5133 912.0302 916.5535 932.3220 936.8137 950.5372 954.2986 966.4434 989.2839 991.2012 1008.2462 1012.4777 1034.7951 1040.1847 1052.6762 1068.1834 1068.6748 1076.3273 1096.3942 1101.5555 1133.6091 1141.9785 1153.8848 1180.1944 1182.7299 1201.6363 1228.6923 1233.8007 1250.9667 1263.4543 1283.7577 1301.2649 1303.9508 1334.7890 1356.9258 1376.7444 1382.2145 1389.5301 1395.2730 1401.7942 1412.0276 1429.7077 1431.1664 1442.6795 1456.2042 1467.5239 1467.9368 1470.5336 1472.1860 1476.8371 1478.1846 1488.4210 1495.2543 1503.0392 1518.4944 1547.1149 1559.4074 1559.7961 1598.1367 1600.5487 1609.8164 1614.4545 1616.3482 2944.4015 2964.2783 2969.8059 2988.7123 3007.5512 3037.1565 3043.5371 3076.5073 3117.5544 3119.8416 3121.3675 3125.5016 3138.3126 3146.0300 3162.3222 3164.1439 3166.1329 3168.4030 3544.3284 3563.0838 3698.9123 3723.8152 7.8430 4.9637 5.5304 5.7958 5.1041 5.2588 4.9608 3.5051 4.6928 1.9715 1.4479 5.2757 1.4192 3.7505 4.7964 1.4453 3.4351 4.1454 4.0314 6.7449 3.4448 3.9408 3.3203 4.0200 2.9387 3.3760 3.9009 3.8968 5.1222 4.8029 5.3259 3.8463 3.1258 4.5578 1.6200 1.6882 1.3585 3.2864 3.9062 2.1256 1.5571 2.4105 2.5844 2.2121 4.5293 4.1309 4.3556 4.0929 6.0325 6.2205 7.0864 4.2132 5.9564 6.9870 4.4322 2.4029 5.7205 8.4288 1.8506 1.6950 3.6731 4.6470 1.4342 3.3101 1.4588 1.5476 2.0980 1.3669 2.3576 7.6620 1.8664 2.8060 3.9518 1.7398 2.4663 1.5987 1.3925 2.0170 2.6273 2.1861 1.2254 1.5993 2.3180 1.3919 1.3860 1.5320 1.2228 1.1070 2.0581 4.4619 2.2983 3.0002 2.5358 6.3495 1.2966 3.9664 1.8762 3.0898 3.4493 3.9583 1.5063 4.2817 1.2415 3.1940 2.5576 1.2412 1.1389 1.2395 1.0972 1.3126 1.1121 2.0209 2.0512 1.0556 2.7591 1.3233 4.4604 7.2770 4.8722 4.7654 1.4792 6.2026 6.0324 1.6388 5.7138 1.0572 1.0372 1.0376 1.0406 1.1042 1.1013 1.1004 1.0921 1.1009 1.0886 1.0973 1.0960 1.0885 1.0915 1.0924 1.0920 1.0946 1.0974 1.0442 1.0439 1.1050 1.1059 0.0005 0.0008 0.0026 0.0037 0.0054 0.0078 0.0111 0.0125 0.0206 0.0113 0.0096 0.0421 0.0132 0.0392 0.0635 0.0218 0.0648 0.0959 0.1067 0.1800 0.1019 0.1310 0.1283 0.1637 0.1613 0.1884 0.2418 0.2520 0.3850 0.3756 0.4500 0.3467 0.3222 0.5055 0.1811 0.1955 0.1609 0.4243 0.5948 0.3412 0.2544 0.4027 0.4435 0.3882 0.8466 0.8467 0.9022 0.9177 1.3775 1.4445 1.8391 1.1720 1.6934 2.0884 1.3649 0.7416 1.7856 3.0581 0.7150 0.6632 1.4684 2.0492 0.6701 1.6222 0.7221 0.7926 1.0848 0.7277 1.2650 4.2164 1.0762 1.6243 2.3669 1.0508 1.5560 1.0192 0.9091 1.3560 1.7679 1.4921 0.8679 1.1434 1.7550 1.0695 1.0873 1.2572 1.0078 0.9418 1.8307 4.0018 2.1191 2.8217 2.4622 6.3346 1.2989 4.1636 2.0353 3.4506 3.8827 4.5029 1.7278 4.9571 1.4584 3.8466 3.0865 1.5220 1.4229 1.5728 1.3930 1.6724 1.4201 2.5970 2.6407 1.3778 3.6345 1.7614 6.0597 10.2624 6.9807 6.8310 2.2259 9.3619 9.2108 2.5167 8.7952 5.4000 5.3695 5.3919 5.4765 5.8844 5.9855 6.0055 6.0899 6.3041 6.2426 6.2989 6.3080 6.3167 6.3649 6.4364 6.4413 6.4650 6.4908 7.7289 7.8084 8.9079 9.0350 0.3378 1.3032 0.4359 0.9994 4.1687 0.2609 2.1410 0.4859 1.2346 2.0031 1.7116 0.7203 0.6718 1.0254 2.8533 0.6567 0.6267 10.6200 0.7295 2.3336 2.4816 2.2538 1.3064 3.7462 11.3960 1.0656 3.8222 3.3069 7.6689 4.3651 1.4886 9.4974 7.8524 2.5024 22.1324 63.9492 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