Gaussian 09 GINC-KIMIK2032 CBGUSER 000272012 EM64L-G09RevD.01 15-Mar-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 236.18399999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17625.inp" -scrdir="/scratch/" chk=000272012.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 000272012 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 9 10 13 11 12 34 5 6 7 8 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 14 35 36 15 16 17 37 18 38 19 39 19 40 41 1.2246 1.4995 1.5004 1.5024 1.4804 1.3936 1.0185 1.5455 1.5486 1.55 1.5437 1.5357 1.1085 1.1058 1.5358 1.1045 1.1098 1.5325 1.1065 1.108 1.5085 1.111 1.112 1.1119 1.114 1.1125 1.1112 1.1143 1.1158 1.5108 1.1127 1.1165 1.4024 1.4035 1.3982 1.0877 1.3964 1.091 1.3979 1.0885 1.3993 1.0885 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 11 11 12 5 5 5 6 6 7 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 4 4 4 12 12 26 2 2 2 5 5 28 2 2 2 6 6 30 3 3 3 7 7 32 1 1 3 2 2 2 14 14 35 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 13 12 34 34 6 7 8 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 3 8 8 14 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 110.6472 110.8459 110.0197 124.5854 116.9533 118.2095 108.4911 110.4835 111.1558 108.4525 110.2038 108.0198 112.6909 109.1716 110.511 108.883 108.9896 106.3865 112.5545 110.837 108.9632 109.5037 108.5702 106.1844 112.3825 110.3373 109.1944 109.2557 109.6999 105.7555 115.3548 110.3735 110.2832 107.466 108.0963 104.6843 110.0654 112.8918 107.6556 110.1775 109.2127 106.697 109.5156 107.8722 113.0853 109.1168 110.2625 106.8647 112.049 108.6843 109.1347 109.8377 110.1447 106.8402 117.9479 122.6038 119.4058 110.6733 112.8679 107.849 110.8022 108.1245 106.2737 119.9403 120.3477 119.6945 119.9893 120.3627 119.648 120.0697 119.3563 120.5695 120.2405 119.7808 119.9787 120.1884 119.8718 119.9398 119.817 120.1112 120.0718 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 34 34 34 11 11 34 34 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 2 2 35 35 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 5 28 29 5 28 29 6 30 31 6 30 31 14 35 36 14 35 36 7 32 33 7 32 33 1 8 1 8 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 1 3 1 3 1 3 15 16 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 41 60.1973 -63.3651 179.139 -177.4621 58.9755 -58.5205 -60.6585 -179.3022 62.7415 176.5193 57.8756 -60.0807 66.5929 -58.2347 -175.3201 -170.7019 64.4706 -52.6148 -20.0046 -141.5702 102.2596 165.8803 44.3148 -71.8554 -174.9453 7.366 -0.8983 -178.587 52.3995 -68.7156 174.6071 171.1634 50.0483 -66.629 -68.9258 169.9592 53.2818 -53.1039 -176.1213 67.3831 -173.142 63.8407 -52.655 68.8051 -54.2123 -170.7079 62.0503 -60.1585 -175.9861 -179.1624 58.6289 -57.1987 -59.7295 178.0618 62.2342 -75.1354 162.8405 47.6559 164.5474 42.5233 -72.6613 46.2284 -75.7957 169.0197 -56.8124 68.3177 -174.7966 64.467 -170.4029 -53.5172 -179.873 -54.7429 62.1428 57.9521 175.8212 -67.0974 -178.2874 -60.4183 56.6631 -62.7607 55.1084 172.1899 46.6008 167.5018 -75.086 169.4203 -69.6787 47.7335 -75.0752 45.8257 163.238 161.0976 -21.3262 -75.3315 102.2447 37.1505 -145.2733 -133.2252 48.3042 -7.2333 174.2961 108.856 -69.6146 -178.2202 1.7735 0.2605 -179.7458 178.3788 -2.3961 -0.0956 179.1295 -0.1946 179.8758 179.8117 -0.118 -0.1363 179.9096 -179.3519 0.694 -0.0375 -179.9951 179.8921 -0.0656 0.2032 -179.8392 -179.8428 0.1149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11146 LenP2D= 36007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.56D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00433 0.00456 0.00484 0.00566 0.00650 0.00758 0.00945 0.01065 0.01282 0.01504 0.02059 0.02073 0.02089 0.02104 0.02108 0.02111 0.02115 0.02120 0.02129 0.02351 0.02895 0.03120 0.03639 0.03843 0.04166 0.04280 0.04677 0.04711 0.04758 0.04899 0.04927 0.05178 0.05350 0.05723 0.05760 0.05892 0.06360 0.06869 0.07588 0.08134 0.08261 0.08325 0.08372 0.08753 0.09020 0.09183 0.09394 0.09782 0.09970 0.10084 0.11030 0.11925 0.12437 0.12983 0.13439 0.15100 0.15518 0.15775 0.15941 0.15978 0.15999 0.16000 0.16022 0.18141 0.18913 0.19084 0.21991 0.22004 0.22949 0.23300 0.23670 0.24277 0.25683 0.26064 0.26886 0.27222 0.27444 0.27627 0.27891 0.29044 0.29276 0.30695 0.31564 0.31922 0.31993 0.32040 0.32130 0.32245 0.32310 0.32344 0.32446 0.32479 0.32557 0.32612 0.32631 0.32746 0.32823 0.32875 0.33055 0.33164 0.33269 0.34630 0.34857 0.34992 0.35030 0.35118 0.35266 0.41664 0.41695 0.44213 0.44679 0.45188 0.45762 0.45978 0.49712 0.87610 RFO step: Lambda=-1.49787784D-07. 1 2 3 0.00178949 0.00000192 0.00000000 0.00000115 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.40082 2.80354 2.80097 2.79951 2.79073 2.61987 1.93558 2.94512 2.93861 2.93609 2.93902 2.91470 2.09440 2.09208 2.91153 2.09503 2.09447 2.90930 2.09222 2.09523 2.89612 2.09683 2.08452 2.11880 2.08761 2.09116 2.11933 2.09190 2.09740 2.88493 2.11793 2.09641 2.67674 2.67947 2.67240 2.07427 2.66870 2.07081 2.67154 2.07127 2.67480 2.07176 2.07104 1.94475 1.96510 1.96001 2.21438 2.06568 1.99766 1.88312 1.93391 1.94526 1.90137 1.93446 1.86579 1.97408 1.89574 1.93071 1.88864 1.89426 1.87760 1.97463 1.91898 1.89631 1.91011 1.88396 1.87700 1.96204 1.92273 1.89987 1.89435 1.91051 1.87220 2.01991 1.90963 1.96377 1.85880 1.85253 1.84876 1.94162 1.93642 1.89068 1.92146 1.90979 1.86173 1.92937 1.89161 1.94802 1.90961 1.91879 1.86485 1.94081 1.90063 1.91779 1.91809 1.91807 1.86691 2.11222 2.12321 2.04695 1.98046 1.95444 1.86577 1.90325 1.89905 1.85564 2.10182 2.10596 2.07455 2.10715 2.08585 2.09018 2.10404 2.06528 2.11381 2.09563 2.09216 2.09538 2.09904 2.09187 2.09228 2.08592 2.09813 2.09913 1.01957 -1.12584 3.11935 -3.04330 1.09447 -0.94352 -1.03100 -3.12373 1.11047 3.02911 0.93638 -1.11260 1.20921 -0.95473 -2.98041 -2.86180 1.25745 -0.76823 -0.34150 -2.45756 1.78607 2.91899 0.80292 -1.23663 -3.05817 0.12570 -0.03150 -3.13082 0.88425 -1.21277 3.01340 2.96435 0.86732 -1.18969 -1.24339 2.94277 0.88576 -0.90269 -3.04412 1.18918 -3.00335 1.13841 -0.91147 1.23162 -0.90981 -2.95969 1.05846 -1.05669 -3.10501 3.12753 1.01238 -1.03594 -1.06436 3.10368 1.05536 -1.28110 2.90285 0.85288 2.90442 0.80519 -1.24478 0.83453 -1.26469 2.96852 -0.96331 1.19067 -3.05176 1.13778 -2.99143 -0.95068 -3.11275 -0.95877 1.08198 0.99494 3.07683 -1.16348 3.14129 -1.06001 0.98286 -1.10399 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2.09205 2.91135 2.09503 2.09446 2.90937 2.09220 2.09521 2.89644 2.09682 2.08453 2.11882 2.08755 2.09111 2.11940 2.09183 2.09736 2.88474 2.11802 2.09636 2.67682 2.67941 2.67228 2.07431 2.66874 2.07083 2.67163 2.07127 2.67473 2.07177 2.07104 1.94425 1.96483 1.95950 2.21438 2.06589 1.99747 1.88310 1.93405 1.94518 1.90122 1.93446 1.86589 1.97415 1.89575 1.93071 1.88863 1.89408 1.87772 1.97482 1.91892 1.89615 1.91011 1.88389 1.87709 1.96196 1.92278 1.89983 1.89444 1.91034 1.87237 2.01993 1.90977 1.96388 1.85847 1.85249 1.84885 1.94166 1.93602 1.89060 1.92165 1.90993 1.86186 1.92941 1.89158 1.94769 1.90958 1.91903 1.86496 1.94064 1.90050 1.91790 1.91828 1.91800 1.86699 2.11214 2.12314 2.04711 1.98059 1.95425 1.86578 1.90313 1.89911 1.85578 2.10161 2.10620 2.07451 2.10720 2.08577 2.09021 2.10405 2.06528 2.11381 2.09560 2.09218 2.09538 2.09905 2.09178 2.09235 2.08592 2.09810 2.09916 1.02001 -1.12540 3.11992 -3.04420 1.09359 -0.94428 -1.03136 -3.12405 1.11022 3.02995 0.93725 -1.11166 1.20951 -0.95421 -2.97996 -2.86282 1.25663 -0.76911 -0.34224 -2.45834 1.78520 2.91802 0.80192 -1.23772 -3.05814 0.12562 -0.03123 -3.13066 0.88386 -1.21321 3.01282 2.96385 0.86678 -1.19038 -1.24373 2.94239 0.88524 -0.90230 -3.04382 1.18950 -3.00303 1.13863 -0.91124 1.23190 -0.90963 -2.95949 1.05845 -1.05680 -3.10532 3.12749 1.01224 -1.03628 -1.06442 3.10352 1.05500 -1.28215 2.90213 0.85189 2.90345 0.80454 -1.24570 0.83368 -1.26523 2.96772 -0.96352 1.19011 -3.05199 1.13760 -2.99195 -0.95086 -3.11288 -0.95925 1.08184 0.99508 3.07693 -1.16312 3.14149 -1.05984 0.98329 -1.10371 0.97813 3.02126 0.82117 2.92684 -1.30621 2.95256 -1.22496 0.82518 -1.29223 0.81343 2.86357 2.79677 -0.38727 -1.35990 1.73925 0.60462 -2.57943 -2.53645 0.65059 -0.34517 2.84186 1.67207 -1.42408 -3.08796 0.05549 0.00901 -3.13073 3.09298 -0.06002 -0.00387 3.12632 -0.00684 3.14097 3.13290 -0.00248 -0.00344 3.14005 -3.13331 0.01019 -0.00058 -3.13803 3.13478 -0.00266 0.00568 -3.14006 -3.13782 -0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000156 0.000018 0.008562 0.001789 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.808902e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 12 9 10 13 11 12 34 5 6 7 8 9 20 21 10 22 23 11 24 25 12 26 27 28 29 30 31 32 33 14 35 36 15 16 17 37 18 38 19 39 19 40 41 1.2705 1.4836 1.4822 1.4814 1.4768 1.3864 1.0243 1.5585 1.555 1.5537 1.5553 1.5424 1.1083 1.1071 1.5407 1.1086 1.1083 1.5395 1.1072 1.1087 1.5326 1.1096 1.1031 1.1212 1.1047 1.1066 1.1215 1.107 1.1099 1.5266 1.1208 1.1094 1.4165 1.4179 1.4142 1.0977 1.4122 1.0958 1.4137 1.0961 1.4154 1.0963 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 10 11 11 12 5 5 5 6 6 7 4 4 4 9 9 20 4 4 4 10 10 22 4 4 4 11 11 24 4 4 4 12 12 26 2 2 2 5 5 28 2 2 2 6 6 30 3 3 3 7 7 32 1 1 3 2 2 2 14 14 35 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 10 13 13 12 34 34 6 7 8 7 8 8 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 3 8 8 14 35 36 35 36 36 15 16 16 17 37 37 18 38 38 19 39 39 19 40 40 18 41 41 111.4262 112.5922 112.3001 126.8747 118.3545 114.4576 107.8949 110.8048 111.4554 108.9404 110.8364 106.902 113.1064 108.6182 110.6217 108.2109 108.5329 107.5787 113.138 109.9493 108.6503 109.4413 107.9432 107.5442 112.4169 110.164 108.8545 108.5384 109.4643 107.2694 115.7324 109.414 112.5157 106.5016 106.1423 105.9264 111.2467 110.9484 108.3282 110.0918 109.4229 106.6694 110.5448 108.3814 111.6132 109.4124 109.9385 106.8481 111.2002 108.8982 109.881 109.8987 109.8975 106.9662 121.0215 121.651 117.2817 113.4723 111.981 106.901 109.0481 108.8077 106.3202 120.4251 120.6624 118.8628 120.7309 119.5106 119.7585 120.5526 118.3315 121.1124 120.0707 119.8718 120.0564 120.266 119.8552 119.8787 119.5147 120.2138 120.2711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 12 12 12 34 34 34 11 11 34 34 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 2 2 35 35 36 36 13 13 16 16 13 13 15 15 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 5 28 29 5 28 29 6 30 31 6 30 31 14 35 36 14 35 36 7 32 33 7 32 33 1 8 1 8 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 12 26 27 12 26 27 12 26 27 2 28 29 2 28 29 2 28 29 2 30 31 2 30 31 2 30 31 3 32 33 3 32 33 3 32 33 1 3 1 3 1 3 15 16 15 16 15 16 17 37 17 37 18 38 18 38 19 39 19 39 19 40 19 40 18 41 18 41 17 41 17 58.4173 -64.5059 178.7259 -174.3685 62.7084 -54.0599 -59.0719 -178.9767 63.6252 173.5554 53.6506 -63.7475 69.2825 -54.7022 -170.765 -163.969 72.0463 -44.0164 -19.5663 -140.8081 102.3341 167.2459 46.0041 -70.8537 -175.22 7.2023 -1.8048 -179.3825 50.664 -69.4867 172.6551 169.8446 49.6939 -68.1643 -71.2411 168.6082 50.75 -51.7204 -174.4154 68.1353 -172.0792 65.2259 -52.2235 70.5664 -52.1285 -169.5779 60.6455 -60.5437 -177.9037 179.1945 58.0052 -59.3548 -60.9831 177.8277 60.4677 -73.4019 166.3213 48.8667 166.4108 46.134 -71.3207 47.8152 -72.4616 170.0837 -55.1933 68.2204 -174.8532 65.1898 -171.3965 -54.4701 -178.3473 -54.9336 61.9928 57.006 176.2894 -66.6627 179.9827 -60.7339 56.314 -63.2537 56.0297 173.0776 47.0065 167.6607 -74.8843 169.122 -70.2238 47.2312 -74.0954 46.5588 164.0138 160.1972 -22.2413 -77.9585 99.6029 34.6032 -147.8353 -145.1568 37.4358 -19.5914 163.0012 95.9804 -81.427 -176.9369 3.1673 0.5167 -179.3791 177.2256 -3.4408 -0.2217 179.1119 -0.3943 179.9655 179.5013 -0.1389 -0.1961 179.9114 -179.511 0.5965 -0.0296 -179.7949 179.6099 -0.1554 0.3224 -179.9124 -179.7851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.18399999999986 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.775952 0.000000 2.245295 5.615376 0.000000 3.706512 2.970054 2.899756 0.000000 4.218685 2.487337 3.439938 1.545461 0.000000 4.929641 2.479853 4.351440 1.548573 2.510898 0.000000 4.114019 4.329204 2.498669 1.550035 2.543152 2.513999 0.000000 2.401185 3.730357 2.506381 1.543686 2.548224 2.536183 2.503189 0.000000 4.784185 1.499483 4.642969 2.564726 1.535676 2.921765 3.919863 3.142616 0.000000 5.399480 1.500443 5.335510 2.565396 2.927311 1.535810 3.901595 3.123739 2.467075 0.000000 3.628535 5.327912 1.480402 2.561265 3.055035 3.900298 1.532463 2.980544 4.523492 5.120411 0.000000 1.224569 4.983758 1.393610 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5.040779 3.734864 2.131971 0.000000 5.528589 2.121994 5.317884 3.517050 2.173796 3.913183 4.703980 4.150544 1.114049 3.417471 5.136560 4.871033 2.677342 2.588328 3.243218 2.944950 4.037308 3.799651 4.275938 2.450892 2.507843 4.967377 4.127257 4.812789 5.617147 5.078369 3.717580 1.785844 0.000000 6.424461 2.124511 6.333326 3.517014 3.921649 2.171513 4.677517 4.123455 3.417730 1.112498 6.020790 5.615469 2.660068 4.003206 5.175065 4.436662 6.409324 5.829738 6.687455 4.165380 4.967200 2.501233 2.454602 4.771623 4.828316 4.112481 3.929594 3.796934 4.231986 0.000000 4.906030 2.189430 5.290902 2.880087 3.378169 2.185303 4.306094 2.846041 2.788476 1.111205 5.379422 4.301481 2.757375 4.201330 5.073276 5.006583 6.413728 6.359411 6.965938 4.074489 4.194614 2.493790 3.088303 4.787751 4.488327 2.886029 2.352753 2.653480 3.797502 1.785975 0.000000 4.322968 6.327049 2.119015 3.512924 4.114311 4.683413 2.179255 3.897372 5.606015 6.027167 1.114317 3.352138 7.779368 8.451097 9.381253 8.456267 10.227829 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3.935170 2.122625 4.386099 5.550656 6.363684 6.213419 7.604204 7.473889 8.098634 3.834573 2.950264 3.223133 3.955333 4.365363 3.773948 1.766270 0.000000 4.259960 2.155815 4.584468 2.913913 2.196419 3.376768 4.367133 2.942958 1.121219 2.764315 4.825083 3.772292 2.770157 3.560684 4.271895 4.282058 5.424578 5.427224 5.923597 3.095173 2.477177 4.201988 4.048536 4.847615 5.063474 3.822295 2.250808 0.000000 5.592470 2.110005 5.319010 3.531627 2.175452 3.906775 4.722012 4.195590 1.104714 3.394843 5.148354 4.914004 2.654642 2.685244 3.527587 2.935785 4.373423 3.904550 4.535233 2.451338 2.505030 4.958868 4.116558 4.826117 5.634028 5.138960 3.824003 1.785531 0.000000 6.503670 2.110909 6.348799 3.529990 3.922304 2.175243 4.696378 4.168105 3.397323 1.106594 6.042714 5.678626 2.646339 3.977686 5.156916 4.418760 6.395294 5.813708 6.675955 4.163897 4.962035 2.510468 2.456339 4.781336 4.865071 4.203672 4.001003 3.762041 4.207841 0.000000 4.982783 2.163166 5.316875 2.895526 3.370617 2.193181 4.331221 2.900269 2.766807 1.121503 5.411579 4.370172 2.782182 4.259442 5.215056 5.020450 6.567414 6.410570 7.082094 4.066049 4.174073 2.497160 3.091754 4.803377 4.522124 3.012068 2.420637 2.608171 3.766383 1.789335 0.000000 4.383191 6.342875 2.113123 3.515898 4.116884 4.702565 2.180756 3.888431 5.622232 6.049955 1.106985 3.352823 7.790984 8.505595 9.639065 8.341962 10.519169 9.337824 10.385952 4.188924 3.865743 4.863020 4.807144 2.567337 2.429936 4.204017 4.904588 5.924864 6.211172 6.869904 6.340202 0.000000 4.229973 5.291395 2.127811 2.944377 2.847927 4.314745 2.182921 3.583381 4.344983 5.394709 1.109899 3.166905 6.671449 7.168634 8.224793 6.958759 8.997024 7.848712 8.830782 2.853354 2.377271 4.864006 4.387588 2.419283 3.083635 4.318791 4.361471 4.742836 4.722572 6.316459 5.763248 1.781669 0.000000 2.470344 6.550965 1.024264 3.905517 4.290723 5.383763 3.427348 3.402797 5.485626 6.345349 2.160274 2.036414 7.810246 8.566368 9.445484 8.728155 10.381244 9.726157 10.513982 4.864823 3.610614 5.586398 5.907313 4.281386 3.738609 3.901286 4.109053 5.340075 6.049109 7.354144 6.255661 2.447148 2.600679 0.000000 6.505140 2.166488 6.971805 4.704511 4.191826 4.277607 6.218635 4.903788 2.723303 2.854868 7.054803 6.072900 1.120758 2.168764 2.643249 3.452849 4.050911 4.617906 4.861461 4.706192 4.826663 4.980656 4.766385 6.483749 6.752999 5.418162 4.121579 2.553130 2.964040 3.168212 2.720340 8.112482 7.012496 7.802923 0.000000 7.520231 2.093068 7.597746 4.906908 4.589515 3.980418 6.260352 5.488809 3.392392 2.552151 7.378151 6.857214 1.109373 2.157165 3.103272 3.001177 4.343651 4.270007 4.818575 4.783093 5.494506 4.622619 4.146620 6.286476 6.702047 5.830693 4.975802 3.708933 3.694250 2.251974 2.924143 8.341782 7.375027 8.533316 1.784818 0.000000 8.341469 4.067383 8.826614 6.770589 5.874655 6.475280 8.218659 7.046466 4.349074 5.119183 8.887235 8.014930 2.754748 2.177837 1.097656 3.435823 2.178456 3.917273 3.442560 6.194047 6.313189 7.282185 6.773360 8.361259 8.899037 7.693123 6.228772 4.261873 3.953013 5.303899 5.109393 9.969685 8.616808 9.557972 2.390515 3.258414 0.000000 8.065771 2.634055 7.376677 4.912944 3.976674 4.428888 5.824642 6.087832 3.291559 3.835200 6.718906 7.150833 2.739630 2.164735 3.425703 1.095824 3.919363 2.189625 3.451756 3.482244 4.776255 5.427025 3.992819 5.419537 6.600450 6.741909 5.930859 4.258537 2.952748 3.923610 4.726765 7.597300 6.317397 8.240679 3.785812 3.063887 4.330090 0.000000 10.259067 5.874272 10.484147 8.554852 7.378796 8.357414 9.846452 9.050580 6.010750 7.160412 10.386105 9.879737 4.731701 3.450168 2.178369 3.919765 1.096071 3.439462 2.179944 7.424930 7.698139 9.287357 8.423874 9.802853 10.668647 9.820487 8.336262 6.161572 5.240524 7.311141 7.370378 11.437310 9.889501 11.145669 4.733259 5.192770 2.504904 5.015366 0.000000 10.046620 4.998915 9.302228 7.181978 5.983289 6.902537 7.962238 8.336076 5.303354 6.317608 8.606977 9.201515 4.734081 3.448588 3.915963 2.176638 3.438233 1.096329 2.179796 5.374779 6.500961 7.926454 6.410145 7.454697 8.848309 9.105884 8.127927 6.169415 4.537976 6.392146 7.123859 9.443029 7.966487 10.044255 5.583286 5.084887 5.013587 2.524260 4.346781 0.000000 11.005544 6.232065 10.695767 8.729445 7.430115 8.535379 9.748347 9.592007 6.390798 7.633107 10.274780 10.392537 5.467949 3.942334 3.444150 3.445756 2.181528 2.183692 1.095945 7.105514 7.783301 9.556457 8.288493 9.437204 10.655729 10.416573 9.126759 6.930908 5.480014 7.743132 8.173255 11.218725 9.619627 11.365209 5.936663 5.889626 4.348644 4.360779 2.514203 2.514055 0.000000 0.8568613 0.1575633 0.1564725 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 63300 LenC2= 11091 LenP2D= 35776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.181033904349 -806.198116936650 -0.017083032301 -806.432485708889 -0.234368772239 -806.233450741985 0.199034966904 -806.525254156714 -0.291803414729 -806.547056143486 -0.021801986773 -806.547877833128 -0.000821689642 -806.547949014520 -0.000071181392 -806.547963562111 -0.000014547590 -806.547711678637 0.000251883474 -806.547711785331 -0.000000106695 -806.547712231887 -0.000000446556 -806.547712445631 -0.000000213744 -806.547712496449 -0.000000050818 -806.547712498838 -0.000000002389 -806.547712499055 -0.000000000217 -806.547712499033 0.000000000022 -806.547712499 17 8.028682881919e+02 -4.735960032295e+03 1.696675881676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70230777e-01 9.38070306e-01 -1.01458198e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017015568 -0.044334090 0.050870026 -0.003581815 -0.003267693 0.017432073 0.012853784 0.022094320 -0.009164710 -0.003358433 0.008020456 -0.002825341 0.001399969 -0.003248969 -0.004001251 0.002504462 0.003130120 -0.002248609 -0.001801537 0.002708451 0.001437966 0.009687675 0.007122959 0.004995022 0.008973707 0.003299796 -0.009928978 0.007005538 0.006165552 -0.009678287 -0.005104729 -0.005292028 -0.008232293 -0.000255668 0.018148346 -0.040143634 -0.002292569 0.010819737 -0.007374535 -0.006402991 0.001248141 0.009947412 -0.000258589 -0.000981936 0.002741606 -0.003567532 0.006798666 -0.003729681 0.005980680 -0.008468033 0.004325873 0.002220003 0.003444045 -0.008761738 0.007916007 -0.004707792 -0.004636203 0.000702380 0.001142381 0.001170200 -0.000396278 -0.001502744 0.000996611 -0.003223401 -0.000112758 0.001908998 0.001411951 -0.001581949 0.000585557 0.001118849 -0.001548672 -0.001046045 -0.001122648 -0.000734777 0.001889788 -0.000838491 -0.000464821 -0.002191251 -0.006424286 -0.001220616 -0.002677510 0.000369861 -0.000057292 0.004903493 -0.003885513 0.002799248 0.003185239 -0.000707370 -0.003410404 -0.000291349 0.000115723 -0.003734828 0.003578155 0.003633740 -0.000976744 0.001497013 -0.001601642 0.002866691 0.000900627 -0.001126034 -0.004485054 0.005268250 -0.001845641 -0.002985572 0.001237896 -0.004672481 -0.002329630 -0.001503731 -0.002599009 -0.001336572 0.005430977 -0.002439346 0.001987726 -0.000243374 0.002702760 -0.004145873 0.001846135 0.001568149 0.001738716 -0.004726472 0.004356334 -0.002606503 -0.002743925 0.050870026 0.008938456 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -806.556385096346 -806.556424946400 -0.000039850054 -806.556423300660 0.000001645741 -806.556425292949 -0.000001992289 -806.556425336734 -0.000000043785 -806.556425346740 -0.000000010006 -806.556425347196 -0.000000000456 -806.556425347191 0.000000000004 -806.556425347215 -0.000000000023 -806.556425347 9 8.023788830198e+02 -4.710236935630e+03 1.684057510460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 -18.718583 -14.020625 -13.990700 -9.991934 -9.944896 -9.924430 -9.921574 -9.920942 -9.915971 -9.910705 -9.907545 -9.904007 -9.903096 -9.902753 -9.901896 -9.900425 -9.897209 -9.897135 -9.895419 -0.933028 -0.846916 -0.840225 -0.773160 -0.756787 -0.697028 -0.683975 -0.682634 -0.669656 -0.657460 -0.611515 -0.586811 -0.570614 -0.548095 -0.540917 -0.518649 -0.509144 -0.480129 -0.458589 -0.454076 -0.440167 -0.427522 -0.417634 -0.408590 -0.406438 -0.399203 -0.396260 -0.389191 -0.376240 -0.374255 -0.367572 -0.357541 -0.355152 -0.344696 -0.337890 -0.335325 -0.323621 -0.321391 -0.309324 -0.307830 -0.298923 -0.295917 -0.293430 -0.283254 -0.272966 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85920 0.97115 0.85985 1.13613 1.07262 1.16927 0.39026 0.31889 0.36745 1.15940 0.83086 0.83013 0.76046 0.92189 0.96747 1.12127 0.08209 0.09732 0.30955 1.15918 0.83117 0.82613 0.69375 1.07938 1.06222 0.96703 0.33284 0.29682 0.07922 1.17437 0.81403 0.72086 0.50164 0.85523 0.86270 0.85140 -0.06300 -0.06788 -0.08275 1.17427 0.81411 0.72025 0.66787 0.87343 0.90492 0.88794 0.08470 0.19175 0.16639 1.17429 0.81409 0.72090 0.66946 0.88670 0.87582 0.89897 0.13048 0.15791 0.16714 1.17428 0.81414 0.72188 0.65438 0.89360 0.87452 0.89729 0.16775 0.12240 0.15075 1.17425 0.81409 0.72349 0.66372 0.88589 0.89933 0.90195 0.18080 0.15355 0.17222 1.17432 0.81415 0.72721 0.66066 0.89750 0.82608 0.91071 0.11905 0.10064 0.18090 1.17432 0.81417 0.72888 0.64599 0.86082 0.88370 0.88675 0.09703 0.14596 0.15765 1.17431 0.81427 0.72960 0.64499 0.92403 0.86504 0.84448 0.18161 0.12186 0.12157 1.17458 0.81408 0.79119 0.25588 0.80822 0.82834 0.83088 0.17490 0.13718 0.06523 1.17431 0.81412 0.72962 0.67782 0.82605 0.94376 0.87493 0.05484 0.22115 0.15951 1.17442 0.81396 0.75691 0.40130 0.85815 0.81904 0.89960 -0.02723 0.03459 -0.18054 1.17439 0.81406 0.75088 0.55686 0.87152 0.82521 0.91556 0.13156 0.18281 0.22412 1.17438 0.81401 0.75124 0.55881 0.88102 0.82947 0.90256 0.12965 0.23560 0.10495 1.17442 0.81415 0.75536 0.52001 0.87334 0.82763 0.90125 0.13276 0.21042 0.01219 1.17442 0.81414 0.75473 0.52503 0.86549 0.81782 0.91941 0.04960 0.14047 0.16852 1.17442 0.81417 0.75492 0.53395 0.87973 0.82195 0.90036 0.16519 0.15749 0.04419 0.51246 0.27871 0.51493 0.26974 0.51324 0.29062 0.51209 0.27971 0.51259 0.27145 0.51321 0.26651 0.50777 0.25487 0.51047 0.24003 0.51188 0.29447 0.51536 0.24804 0.51644 0.27296 0.51260 0.29741 0.51479 0.26303 0.51555 0.25623 0.49241 0.18958 0.51143 0.29504 0.51234 0.26724 0.51625 0.25156 0.51241 0.22408 0.51633 0.25921 0.51646 0.26028 0.51608 0.25714 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277341 -0.080436 -0.327748 0.433410 -0.485633 -0.495768 -0.470995 -0.569280 -0.411204 -0.395265 -0.421749 0.119508 -0.476103 0.449797 -0.446972 -0.381697 -0.221533 -0.229613 -0.246360 0.208836 0.215331 0.196135 0.208206 0.215958 0.220276 0.237361 0.249494 0.193642 0.236591 0.210604 0.189987 0.222187 0.228216 0.318008 0.193532 0.220417 0.232190 0.263512 0.224462 0.223262 0.226775 0.00000 3.30192358e-01 9.93804392e-01 -1.13632414e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8393 2.5260 -2.8882 3.9277 -120.8929 -117.5530 -108.9163 -14.9612 17.2620 5.7482 -5.1055 -1.7656 6.8711 -14.9612 17.2620 5.7482 67.5087 6.2254 -7.2642 23.1109 11.4779 -93.2567 21.8319 3.9367 -4.6323 -36.8441 -7781.9413 -951.2331 -938.8246 -244.9097 200.2433 107.3113 37.4499 -84.6584 6.2203 -1497.3315 -1390.5019 -317.8055 133.7705 35.2551 15.2613 0 -806.5564253 5.593E-9 4.192E-5 -3.7958034,-1.3127013,5.1085047,-11.1232496,12.8339045,4.2736771 C01 [X(C16H22N2O1)] 0.3301924 0.9938044 -1.1363241 @ -0.000056393 -0.000110701 0.000087457 0.000053864 -0.000015481 -0.000060574 0.000061313 0.000035928 0.000060027 -0.000037710 -0.000005147 0.000028389 0.000021575 -0.000013239 -0.000014551 0.000025291 -0.000000231 0.000034200 0.000016591 0.000088232 -0.000012029 0.000119350 0.000072708 0.000049077 -0.000039278 -0.000040561 -0.000046945 -0.000075208 0.000054976 0.000009971 -0.000036644 -0.000023194 0.000002198 -0.000044158 0.000117476 -0.000272337 0.000094708 -0.000001625 0.000007459 -0.000065648 0.000015110 0.000012150 0.000051805 -0.000025744 -0.000039003 0.000006469 -0.000021950 0.000010578 -0.000032443 -0.000010476 0.000020910 0.000012102 -0.000015435 0.000008869 -0.000017363 0.000019579 -0.000029145 -0.000001173 0.000019704 0.000003983 0.000009425 0.000010565 0.000011121 0.000004989 -0.000009129 0.000021882 0.000003258 -0.000009156 0.000011233 -0.000000616 0.000010574 0.000014382 -0.000003342 -0.000009696 0.000020703 -0.000018440 -0.000022044 0.000001226 -0.000004080 -0.000019636 -0.000006320 0.000003594 0.000004492 0.000018543 0.000002272 0.000010228 -0.000002682 -0.000001648 -0.000014028 0.000010339 0.000011540 -0.000035546 0.000026599 0.000004335 0.000008220 0.000014931 0.000004010 0.000035249 0.000008707 -0.000035067 -0.000010557 0.000012113 -0.000009567 -0.000042988 0.000006560 -0.000001736 -0.000024344 0.000004426 -0.000008517 -0.000020065 -0.000003829 0.000000972 0.000004101 -0.000000566 -0.000007141 -0.000014692 -0.000019732 -0.000007323 0.000011687 -0.000000144 -0.000003966 -0.000003165 -0.000010177 236.18399999999986 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000272012 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18305.inp" -scrdir="/scratch/" chk=000272012-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 000272012 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000393 0.000103 0.101652 0.027052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.876356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.2440842918 234 544 234 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 236.18399999999986 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.846128 0.000000 2.313340 5.622743 0.000000 3.774424 2.991458 2.893025 0.000000 4.276423 2.497678 3.426561 1.558489 0.000000 5.005463 2.484671 4.360210 1.555045 2.517223 0.000000 4.182096 4.353974 2.489067 1.553713 2.561842 2.529949 0.000000 2.450757 3.779722 2.493703 1.555261 2.573112 2.560766 2.497589 0.000000 4.867022 1.483570 4.658589 2.587384 1.542391 2.918751 3.943747 3.202265 0.000000 5.486714 1.482208 5.355838 2.583578 2.927381 1.540714 3.923320 3.180208 2.450406 0.000000 3.703171 5.347961 1.476789 2.570708 3.061814 3.920974 1.539538 2.984762 4.546770 5.145939 0.000000 1.270459 5.038118 1.386375 2.614820 3.264033 3.951282 2.915667 1.532559 4.122575 4.658810 2.561265 0.000000 6.828367 1.481436 6.923795 4.409197 3.830323 3.817391 5.822588 4.959174 2.466637 2.461304 6.770693 6.199582 0.000000 7.802720 2.515336 7.742162 5.385008 4.435185 4.969874 6.679246 6.088760 3.090732 3.816487 7.484392 7.167424 1.526641 0.000000 8.497466 3.754240 8.692395 6.543740 5.525028 6.235410 7.897273 7.051697 4.081061 4.989903 8.582625 8.028956 2.554837 1.416470 0.000000 8.357183 2.960845 7.904784 5.542884 4.482555 5.141408 6.600434 6.541376 3.491580 4.305078 7.398789 7.566380 2.559094 1.417915 2.440465 0.000000 9.609150 4.923560 9.676067 7.633008 6.463991 7.392568 8.886807 8.242541 5.135671 6.249588 9.485433 9.126878 3.858439 2.460388 1.414175 2.823712 0.000000 9.479554 4.344133 8.968376 6.788422 5.592072 6.491455 7.750604 7.804875 4.674671 5.713777 8.422166 8.716599 3.858393 2.457760 2.819643 1.412213 2.444114 0.000000 10.062697 5.165462 9.805301 7.743599 6.496963 7.506591 8.825998 8.580071 5.387543 6.557272 9.416973 9.441603 4.372102 2.846390 2.449901 2.452097 1.413720 1.415442 0.000000 5.251635 2.772353 4.032833 2.181777 1.108311 2.813630 2.703934 3.512188 2.162356 3.354955 3.273171 4.159844 4.105026 4.465983 5.658634 4.161917 6.441260 5.168290 6.235435 0.000000 3.791033 3.439400 2.919837 2.206773 1.107080 3.491622 2.883549 2.758191 2.165659 3.919448 2.789330 2.901706 4.624562 5.090185 6.010995 5.160886 6.861973 6.123589 6.915531 1.787488 0.000000 5.110217 3.438836 4.582722 2.196284 3.490075 1.108642 2.811431 2.742575 3.924552 2.177140 4.242200 4.121411 4.627376 5.900140 7.132180 6.142553 8.344782 7.512124 8.514562 3.835441 4.353607 0.000000 5.894787 2.737177 4.898386 2.179204 2.801177 1.108345 2.682933 3.504703 3.320635 2.157404 4.136107 4.750813 4.069522 5.000351 6.365895 4.875322 7.395798 6.154465 7.309924 2.643141 3.833370 1.788383 0.000000 5.242629 4.432659 3.423404 2.196759 2.812139 2.752772 1.107153 3.476448 4.187435 4.154448 2.163290 3.972692 5.908413 6.611146 7.905372 6.306979 8.791368 7.380431 8.563709 2.496612 3.273981 3.158730 2.436432 0.000000 4.351459 4.968591 2.857994 2.181002 3.515350 2.744412 1.108750 2.713941 4.750218 4.224067 2.176486 3.172080 6.401055 7.409626 8.643922 7.403099 9.709518 8.617365 9.701875 3.725464 3.882762 2.566058 2.981999 1.784363 0.000000 2.853701 4.357430 3.041993 2.190266 3.517047 2.689985 2.830540 1.109596 4.083317 3.402695 3.510611 2.132129 5.486810 6.759649 7.752497 7.248521 9.007621 8.572718 9.376876 4.346609 3.825473 2.402974 3.678612 3.815238 2.591963 0.000000 2.585626 3.455111 3.312935 2.224756 2.772841 2.933753 3.483488 1.103079 2.847751 2.985737 3.935170 2.122625 4.386099 5.550656 6.363685 6.213419 7.604204 7.473889 8.098635 3.834573 2.950264 3.223133 3.955333 4.365363 3.773948 1.766270 0.000000 4.259960 2.155815 4.584468 2.913913 2.196418 3.376768 4.367133 2.942958 1.121218 2.764315 4.825083 3.772292 2.770157 3.560684 4.271895 4.282059 5.424578 5.427224 5.923597 3.095173 2.477176 4.201988 4.048536 4.847615 5.063474 3.822295 2.250808 0.000000 5.592469 2.110006 5.319010 3.531627 2.175451 3.906775 4.722011 4.195590 1.104715 3.394844 5.148354 4.914003 2.654643 2.685244 3.527588 2.935785 4.373423 3.904550 4.535233 2.451338 2.505030 4.958868 4.116558 4.826117 5.634028 5.138960 3.824003 1.785531 0.000000 6.503670 2.110909 6.348800 3.529991 3.922304 2.175243 4.696378 4.168105 3.397324 1.106594 6.042715 5.678627 2.646339 3.977686 5.156916 4.418760 6.395294 5.813708 6.675955 4.163898 4.962035 2.510468 2.456339 4.781336 4.865071 4.203672 4.001004 3.762041 4.207842 0.000000 4.982783 2.163165 5.316876 2.895526 3.370617 2.193181 4.331221 2.900269 2.766807 1.121502 5.411579 4.370172 2.782181 4.259442 5.215056 5.020450 6.567414 6.410570 7.082094 4.066049 4.174073 2.497160 3.091754 4.803377 4.522124 3.012069 2.420638 2.608171 3.766384 1.789335 0.000000 4.383190 6.342876 2.113124 3.515898 4.116885 4.702565 2.180756 3.888431 5.622232 6.049955 1.106985 3.352823 7.790984 8.505595 9.639066 8.341963 10.519169 9.337824 10.385952 4.188924 3.865743 4.863020 4.807144 2.567337 2.429936 4.204017 4.904587 5.924864 6.211172 6.869904 6.340203 0.000000 4.229973 5.291395 2.127812 2.944376 2.847927 4.314744 2.182921 3.583380 4.344983 5.394709 1.109899 3.166905 6.671449 7.168634 8.224793 6.958759 8.997023 7.848711 8.830782 2.853353 2.377270 4.864006 4.387587 2.419282 3.083635 4.318790 4.361471 4.742835 4.722571 6.316459 5.763248 1.781669 0.000000 2.470345 6.550965 1.024263 3.905516 4.290724 5.383763 3.427348 3.402797 5.485626 6.345349 2.160273 2.036414 7.810247 8.566368 9.445485 8.728156 10.381244 9.726157 10.513983 4.864823 3.610614 5.586398 5.907313 4.281385 3.738609 3.901285 4.109052 5.340075 6.049109 7.354145 6.255661 2.447148 2.600680 0.000000 6.505140 2.166488 6.971806 4.704511 4.191826 4.277607 6.218635 4.903788 2.723303 2.854868 7.054804 6.072900 1.120758 2.168764 2.643250 3.452850 4.050912 4.617906 4.861462 4.706192 4.826663 4.980655 4.766385 6.483749 6.752999 5.418162 4.121580 2.553130 2.964041 3.168211 2.720340 8.112482 7.012496 7.802923 0.000000 7.520231 2.093068 7.597747 4.906908 4.589515 3.980418 6.260352 5.488808 3.392393 2.552151 7.378152 6.857214 1.109373 2.157165 3.103273 3.001178 4.343652 4.270007 4.818575 4.783093 5.494506 4.622618 4.146620 6.286476 6.702047 5.830693 4.975802 3.708933 3.694251 2.251973 2.924143 8.341782 7.375027 8.533316 1.784818 0.000000 8.341469 4.067384 8.826614 6.770589 5.874655 6.475281 8.218659 7.046466 4.349074 5.119183 8.887235 8.014931 2.754748 2.177837 1.097656 3.435823 2.178456 3.917273 3.442560 6.194047 6.313189 7.282185 6.773360 8.361260 8.899037 7.693124 6.228773 4.261874 3.953014 5.303899 5.109393 9.969686 8.616808 9.557972 2.390515 3.258415 0.000000 8.065771 2.634055 7.376678 4.912944 3.976674 4.428889 5.824642 6.087832 3.291560 3.835201 6.718907 7.150834 2.739630 2.164735 3.425704 1.095824 3.919363 2.189625 3.451756 3.482245 4.776256 5.427025 3.992819 5.419538 6.600451 6.741910 5.930860 4.258537 2.952749 3.923609 4.726765 7.597301 6.317397 8.240680 3.785813 3.063887 4.330090 0.000000 10.259067 5.874272 10.484147 8.554852 7.378796 8.357414 9.846452 9.050580 6.010750 7.160412 10.386105 9.879737 4.731701 3.450168 2.178368 3.919765 1.096070 3.439462 2.179944 7.424930 7.698139 9.287357 8.423874 9.802853 10.668647 9.820487 8.336262 6.161573 5.240524 7.311141 7.370378 11.437311 9.889500 11.145670 4.733260 5.192771 2.504904 5.015366 0.000000 10.046620 4.998915 9.302228 7.181978 5.983289 6.902538 7.962237 8.336076 5.303355 6.317609 8.606978 9.201516 4.734082 3.448588 3.915964 2.176638 3.438234 1.096329 2.179795 5.374779 6.500961 7.926454 6.410145 7.454698 8.848309 9.105884 8.127927 6.169415 4.537977 6.392146 7.123860 9.443030 7.966486 10.044255 5.583287 5.084888 5.013587 2.524261 4.346781 0.000000 11.005543 6.232065 10.695767 8.729444 7.430114 8.535378 9.748346 9.592007 6.390798 7.633107 10.274780 10.392537 5.467949 3.942334 3.444149 3.445755 2.181527 2.183692 1.095944 7.105514 7.783301 9.556456 8.288493 9.437204 10.655729 10.416572 9.126759 6.930908 5.480014 7.743131 8.173255 11.218725 9.619627 11.365209 5.936662 5.889626 4.348643 4.360779 2.514202 2.514054 0.000000 C16H22N2O 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 0 236.18399999999986 AuxInfo=1/0/N:19,17,18,15,16,7,5,6,11,9,10,8,13,14,12,4,3,2,1/E:(2,3)(4,5)(7,8)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,14.3,15.3,19.1/rA:41O1NNCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s4;s2s5;s2s6;s3s7;s1s3s8;s2;s13;s14;s14;s15;s16;s17s18;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8568612 0.1575633 0.1564725 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= 12561 NPrTT= 63300 LenC2= 11091 LenP2D= 35776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.02D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 228 228 228 228 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -806.197099043450 -806.172754421109 0.024344622341 -806.417240705217 -0.244486284108 -806.249386325645 0.167854379572 -806.520267423952 -0.270881098307 -806.555381204673 -0.035113780721 -806.556223561067 -0.000842356394 -806.556467906642 -0.000244345575 -806.556499108203 -0.000031201561 -806.556503146059 -0.000004037855 -806.556525195509 -0.000022049450 -806.556525749538 -0.000000554029 -806.556525519047 0.000000230491 -806.556525860610 -0.000000341563 -806.556525882891 -0.000000022281 -806.556525884298 -0.000000001407 -806.556525884415 -0.000000000117 -806.556525884420 -0.000000000005 -806.556525884 18 8.023783896716e+02 -4.710236316531e+03 1.684057316684e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502089. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 3.01D+02 7.67D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 8.24D+01 2.38D+00. 123 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.42D-01 4.86D-02. 123 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 8.31D-05 5.73D-04. 63 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 8.07D-09 1.03D-05. 4 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 9.57D-13 1.25D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 6.63D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.889 -1.754 178.813 -16.694 -2.638 145.450 303.545 1.850 367.508 -44.045 -1.083 249.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3579.400S 2018-03-15T04:40:07.000+01:00 -18.71858 -14.02063 -13.99069 -9.99195 -9.94490 -9.92444 -9.92159 -9.92094 -9.91597 -9.91071 -9.90756 -9.90401 -9.90310 -9.90275 -9.90190 -9.90044 -9.89721 -9.89714 -9.89542 -0.93303 -0.84691 -0.84023 -0.77317 -0.75679 -0.69703 -0.68398 -0.68264 -0.66966 -0.65746 -0.61152 -0.58681 -0.57061 -0.54810 -0.54092 -0.51865 -0.50915 -0.48014 -0.45860 -0.45408 -0.44017 -0.42753 -0.41764 -0.40859 -0.40644 -0.39920 -0.39626 -0.38919 -0.37624 -0.37426 -0.36757 -0.35754 -0.35515 -0.34469 -0.33789 -0.33533 -0.32362 -0.32139 -0.30932 -0.30783 -0.29892 -0.29592 -0.29343 -0.28325 -0.27297 -0.26922 -0.22260 -0.21605 -0.20686 -0.18911 -0.16815 -0.03566 -0.03448 -0.01396 0.05667 0.07343 0.08115 0.08218 0.09017 0.09541 0.09998 0.10678 0.11225 0.11424 0.12072 0.12554 0.13097 0.13308 0.13513 0.14013 0.14568 0.15080 0.15339 0.15544 0.16437 0.16582 0.17324 0.17383 0.17972 0.18489 0.18735 0.19190 0.19964 0.21042 0.21264 0.21525 0.22303 0.22626 0.23298 0.24102 0.24602 0.25147 0.25891 0.27156 0.27899 0.28225 0.28820 0.29459 0.30735 0.31241 0.31915 0.31954 0.32884 0.33455 0.34092 0.34530 0.34659 0.35596 0.36324 0.37017 0.37074 0.38102 0.38514 0.39375 0.39831 0.40156 0.41143 0.41670 0.42402 0.43393 0.43843 0.44089 0.44706 0.45697 0.46759 0.47440 0.47697 0.49623 0.50140 0.51558 0.52329 0.52967 0.53163 0.54806 0.55890 0.57660 0.58455 0.60680 0.61143 0.62007 0.63348 0.63959 0.66314 0.67269 0.71054 0.72150 0.74511 0.75687 0.77490 0.80438 0.81044 0.82586 0.83884 0.85324 0.86573 0.88557 0.89850 0.90442 0.91168 0.91403 0.92588 0.94706 0.95143 0.97165 1.00033 1.00324 1.01670 1.02929 1.03957 1.05556 1.06654 1.07033 1.07395 1.10379 1.11420 1.13887 1.15284 1.16446 1.17457 1.17941 1.18851 1.19957 1.21421 1.22638 1.26176 1.26920 1.33391 1.34684 1.38780 1.39098 1.42217 1.49440 1.50349 1.52388 1.60941 1.71466 22.33404 22.42705 22.49968 22.53836 22.55970 22.56591 22.59892 22.60762 22.63593 22.66022 22.66974 22.68036 22.68261 22.69648 22.71068 22.78109 31.48014 31.55185 41.57913 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 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277344 -0.080374 -0.327796 0.432710 -0.485432 -0.495816 -0.470727 -0.569264 -0.411249 -0.395088 -0.421741 0.119569 -0.476258 0.449866 -0.447069 -0.381702 -0.221534 -0.229586 -0.246343 0.208851 0.215353 0.196138 0.208241 0.215960 0.220267 0.237400 0.249529 0.193646 0.236608 0.210579 0.189936 0.222189 0.228236 0.317997 0.193567 0.220462 0.232228 0.263522 0.224458 0.223251 0.226762 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.277344 -0.080374 -0.009799 0.432710 -0.061228 -0.091436 -0.034499 -0.082334 0.019005 0.005427 0.028684 0.119569 -0.062230 0.449866 -0.214842 -0.118181 0.002924 -0.006335 -0.019582 0.00000 2.54571715e-01 1.44397416e+00 4.88040947e-01 2.12889124e+02 -1.75375337e+00 1.78813429e+02 -1.66944391e+01 -2.63806383e+00 1.45450375e+02 -11.7990 -5.6597 0.0002 0.0003 0.0005 6.0240 26.6142 33.1885 39.9502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0923 33.0103 39.8295 70.1729 98.5188 113.6980 186.1545 192.3278 207.9859 230.6379 247.6676 288.1455 310.2007 325.8775 356.1645 379.8614 406.1621 408.1721 440.3148 458.9451 472.8799 486.9496 504.7351 524.4784 590.5594 609.7265 619.1896 646.8001 682.2378 705.2610 725.1951 740.3102 778.4058 805.5429 807.4693 820.3654 860.0080 865.5393 908.8245 913.2537 939.1153 943.0493 970.5569 982.8137 988.4467 990.6829 997.4544 1005.4009 1017.0893 1025.7097 1037.2548 1050.6987 1076.7083 1081.9531 1119.1487 1125.8327 1133.0670 1151.9196 1163.2250 1169.4322 1179.8286 1182.5542 1198.9207 1208.0316 1214.5831 1226.4682 1254.8372 1277.3310 1283.2400 1291.1664 1313.2230 1320.2863 1325.7243 1330.5494 1338.9217 1345.3699 1353.9717 1364.8234 1376.3285 1381.3607 1397.0889 1427.9455 1440.4011 1442.0282 1448.0597 1453.8718 1460.1153 1462.4806 1477.4987 1482.6310 1485.7644 1500.5531 1594.1223 1614.7273 1622.8761 2835.0299 2839.9175 2853.6918 2957.3139 2969.1795 2974.0116 2977.8154 2983.1182 2983.6721 3016.6663 3017.7349 3030.7447 3037.8405 3038.9194 3043.4180 3068.9506 3112.0103 3121.6364 3135.1874 3146.4270 3160.8947 3515.8803 4.6398 4.4269 4.3545 4.3292 3.6918 4.7466 3.3242 3.2010 3.1274 3.2107 2.6059 1.9906 2.1768 2.5028 2.5182 2.2198 2.8270 2.6759 3.3278 3.1400 3.1648 3.3106 4.0479 2.2018 4.1589 3.0975 4.7338 2.8951 1.4552 2.2225 2.3998 1.5626 2.8679 1.7295 3.3644 2.9865 1.2496 2.0639 2.2424 1.5289 1.9167 2.4422 2.0429 1.3985 2.1990 3.3585 1.6289 1.7932 1.6729 2.0963 2.1960 2.0168 1.5970 2.1814 2.3602 1.9503 2.8167 1.8930 2.0894 1.0627 1.1121 1.0893 1.4728 1.4396 1.7428 1.3258 1.6343 1.4012 1.3935 1.4739 1.4047 1.9879 1.4801 1.5643 1.3274 1.5328 1.5565 1.5018 1.5889 3.2871 1.8082 1.7644 2.0916 1.0903 1.2140 1.0891 1.1170 1.0963 1.1784 1.8405 1.1187 1.1259 6.1676 6.1466 5.1204 1.0710 1.0720 1.0697 1.0652 1.0600 1.0614 1.0615 1.0690 1.0829 1.0950 1.0873 1.1024 1.0894 1.0999 1.1013 1.0920 1.0870 1.0862 1.0913 1.0955 1.1014 1.0759 0.0019 0.0028 0.0041 0.0126 0.0211 0.0362 0.0679 0.0698 0.0797 0.1006 0.0942 0.0974 0.1234 0.1566 0.1882 0.1887 0.2748 0.2627 0.3801 0.3897 0.4170 0.4625 0.6076 0.3568 0.8546 0.6785 1.0693 0.7136 0.3991 0.6513 0.7436 0.5046 1.0238 0.6612 1.2924 1.1842 0.5445 0.9110 1.0913 0.7513 0.9960 1.2797 1.1338 0.7959 1.2658 1.9421 0.9548 1.0680 1.0196 1.2994 1.3920 1.3118 1.0908 1.5046 1.7417 1.4565 2.1306 1.4800 1.6657 0.8563 0.9121 0.8975 1.2473 1.2378 1.5148 1.1750 1.5162 1.3469 1.3520 1.4477 1.4273 2.0417 1.5327 1.6317 1.4021 1.6346 1.6812 1.6483 1.7734 3.6955 2.0794 2.1197 2.5568 1.3358 1.4999 1.3564 1.4030 1.3815 1.5157 2.3837 1.4551 1.4936 9.2345 9.4424 7.9455 5.0719 5.0942 5.1323 5.4886 5.5059 5.5311 5.5459 5.6049 5.6801 5.8711 5.8339 5.9661 5.9235 5.9847 6.0098 6.0597 6.2023 6.2360 6.3203 6.3898 6.4835 7.8356 0.5081 1.6446 0.9348 2.8688 1.4886 0.4031 2.1879 1.0191 2.4021 0.8890 0.6070 1.5176 0.6036 2.6157 5.2873 2.6154 0.3653 0.6546 4.7443 3.4574 15.1187 2.7628 5.4741 16.2701 1.3875 1.1090 0.0511 8.7501 102.7222 32.0340 5.1999 56.2848 19.4885 0.6931 3.5107 3.3233 0.2694 1.9363 2.5578 7.4916 7.8769 12.7257 7.2566 1.2999 10.0097 7.9321 5.5184 5.3716 4.7614 11.7946 2.3934 1.6915 15.4694 13.0364 26.1884 27.6307 7.8194 3.1720 11.4617 0.7035 2.2838 4.3158 5.2894 1.9026 3.0783 2.5352 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