Gaussian 09 GINC-KIMIK2030 CBGUSER 000201812 EM64L-G09RevD.01 8-Nov-2017 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 254.17609999999985 0 1 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15551.inp" -scrdir="/scratch/" chk=000201812.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 000201812 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 20 13 20 18 42 19 43 5 9 10 6 7 8 13 21 22 11 15 14 16 12 23 24 14 25 26 12 18 27 28 17 29 30 19 31 32 17 33 34 35 36 37 38 39 40 41 1.4515 1.4373 1.4366 0.9922 1.4303 0.9767 1.5164 1.4782 1.5119 1.5408 1.5326 1.5401 1.5364 1.1182 1.1041 1.3473 1.504 1.3445 1.4551 1.5348 1.1153 1.1113 1.5109 1.1078 1.1098 1.5001 1.5121 1.1089 1.1126 1.5099 1.1166 1.0749 1.5351 1.1092 1.111 1.3397 1.0908 1.0886 1.1081 1.1077 1.1126 1.108 1.0934 1.0978 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 18 19 5 5 9 4 4 4 6 6 7 5 5 5 13 13 21 5 5 11 5 5 14 4 4 4 12 12 23 4 4 4 14 14 25 7 7 12 9 9 9 11 11 27 1 1 1 6 6 17 8 8 10 7 7 7 19 19 31 8 8 17 13 13 16 2 2 2 11 11 35 3 3 3 15 15 37 1 1 1 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 42 43 9 10 10 6 7 8 7 8 8 13 21 22 21 22 22 11 15 15 14 16 16 12 23 24 23 24 24 14 25 26 25 26 26 12 18 18 11 27 28 27 28 28 6 17 29 17 29 29 10 30 30 19 31 32 31 32 32 17 33 33 16 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 114.9913 110.0194 111.0593 114.5277 106.3872 115.2438 108.1262 113.1252 100.7704 112.1329 110.6616 111.445 113.6929 108.712 110.8757 107.9131 110.1514 105.0793 122.1718 117.3218 120.496 110.853 119.6634 128.8331 114.4809 106.5713 108.7557 109.8344 110.5174 106.2975 102.9453 114.1249 107.7792 111.9964 111.8599 108.0765 123.9083 122.6127 113.4224 112.6273 109.3706 110.6397 110.6849 108.0841 105.1699 102.0616 109.6981 109.1654 115.3587 111.0274 109.2169 110.5169 128.3722 121.0041 111.0262 112.0325 110.6475 108.7422 109.9868 104.1809 120.8186 116.9149 122.1716 123.2966 114.7596 121.9433 111.3224 108.4976 102.4875 112.3954 112.9658 108.6387 110.7587 109.2755 102.8734 111.8774 112.2297 109.435 110.8923 102.4176 110.7692 110.4323 111.345 110.6597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 13 13 13 42 42 42 43 43 43 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 15 15 5 5 5 11 11 11 5 5 16 16 5 5 14 14 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 7 7 7 18 18 18 7 7 7 12 12 12 1 1 6 6 29 29 7 7 7 31 31 31 32 32 32 8 8 33 33 1 1 1 1 1 1 2 2 2 3 3 3 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 5 5 5 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 13 13 13 20 20 20 18 18 18 19 19 19 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 6 17 29 39 40 41 11 35 36 15 37 38 6 7 8 6 7 8 12 23 24 12 23 24 14 25 26 14 25 26 13 21 22 13 21 22 13 21 22 11 15 11 15 11 15 14 16 14 16 14 16 1 17 29 1 17 29 1 17 29 12 18 12 18 19 31 32 19 31 32 10 30 10 30 17 33 17 33 11 27 28 11 27 28 11 27 28 8 30 8 30 8 30 9 27 28 9 27 28 2 35 36 2 35 36 16 34 16 34 16 34 3 37 38 3 37 38 3 37 38 13 34 13 34 -158.0945 79.1078 -40.5323 -63.7589 178.423 60.3963 -50.4408 73.7436 -171.4681 -62.4095 61.2813 177.4817 86.7999 -38.0107 -157.0833 -144.6785 90.5109 -28.5617 51.9605 -69.6716 176.1079 -71.9572 166.4106 52.1901 26.8931 -94.7105 145.2472 154.9943 33.3907 -86.6517 154.8778 34.6616 -80.372 -79.723 160.0607 45.0271 45.3907 -74.8256 170.1408 13.7183 -165.1184 -108.8905 72.2728 126.4281 -52.4086 20.5434 -151.012 134.7605 -36.7949 -99.7376 88.707 -155.1573 -36.2953 88.624 -34.4911 84.3709 -150.7098 79.7047 -161.4333 -36.514 -2.7351 -179.8177 176.0654 -1.0172 94.4937 -27.303 -143.0832 -84.3635 153.8398 38.0596 -4.2127 179.5663 166.359 -9.8621 17.0431 -166.4238 -152.81 23.7231 -38.9374 -162.4548 82.1514 80.8894 -42.6281 -158.0219 -162.1413 74.3412 -41.0525 -14.1286 162.4153 108.9074 -74.5487 -129.5837 46.9602 14.7626 137.5465 -107.7741 -167.9153 -45.1314 69.548 87.7279 -34.2241 -157.5948 -89.6337 148.4144 25.0437 130.3616 -49.8798 15.8234 -164.4181 -110.0299 69.7286 176.9829 54.7999 -68.6672 -59.3189 178.4982 55.0311 54.1775 -68.0055 168.5275 -5.6216 174.6368 178.0308 -1.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12776 LenP2D= 41596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 7.88D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00317 0.00530 0.00591 0.00730 0.00868 0.00922 0.01005 0.01034 0.01118 0.01192 0.01223 0.01277 0.01469 0.01482 0.01815 0.01851 0.01944 0.02168 0.02525 0.03295 0.03552 0.03991 0.04130 0.04468 0.04587 0.04773 0.04998 0.05384 0.05518 0.05705 0.05843 0.05908 0.06169 0.06425 0.06950 0.07079 0.07464 0.07799 0.08211 0.08315 0.08491 0.08713 0.09180 0.09462 0.09516 0.09556 0.09874 0.10124 0.10530 0.11156 0.11672 0.11987 0.12590 0.12796 0.13615 0.14172 0.15027 0.15253 0.15847 0.15950 0.15982 0.15995 0.16001 0.16036 0.16390 0.16784 0.17593 0.19994 0.21216 0.21337 0.21935 0.22122 0.22536 0.23102 0.24835 0.25733 0.26406 0.26716 0.27485 0.28078 0.28694 0.29011 0.29238 0.29705 0.30454 0.30746 0.31422 0.31648 0.31867 0.31931 0.32065 0.32275 0.32326 0.32392 0.32484 0.32603 0.32657 0.32693 0.32744 0.32849 0.32959 0.33041 0.33282 0.33409 0.33931 0.34272 0.34416 0.34706 0.34745 0.34966 0.36440 0.36647 0.37187 0.39386 0.40494 0.41076 0.44632 0.49150 0.51728 0.52693 0.54926 0.64212 RFO step: Lambda=-1.40813033D-07. 1 2 0.00069172 0.00000031 0.00000082 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 2.80646 2.76387 2.81218 1.87559 2.77600 1.87232 2.83278 2.78115 2.82052 2.94426 2.95688 2.91054 2.91833 2.08828 2.08681 2.59941 2.89553 2.57990 2.75378 2.92414 2.09115 2.08959 2.86997 2.11780 2.09317 2.88239 2.87243 2.09677 2.09547 2.87263 2.10940 2.06676 2.93176 2.07946 2.09502 2.58668 2.07414 2.07376 2.08960 2.08659 2.10185 2.08090 2.09724 2.08167 2.10050 1.98288 1.88244 1.90254 1.99831 1.87081 2.05713 1.93595 1.94536 1.74552 1.96334 1.91213 1.95020 1.99417 1.86088 1.94539 1.86739 1.90502 1.88599 2.10118 2.05951 2.12168 1.91530 2.09898 2.26161 1.97387 1.87550 1.89966 1.91231 1.93492 1.86341 1.77649 1.99011 1.92708 1.93771 1.96428 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1.87557 2.77610 1.87236 2.83273 2.78109 2.82037 2.94443 2.95727 2.91047 2.91846 2.08824 2.08678 2.59948 2.89537 2.57998 2.75372 2.92412 2.09113 2.08955 2.87001 2.11789 2.09312 2.88247 2.87252 2.09674 2.09549 2.87265 2.10943 2.06679 2.93187 2.07943 2.09504 2.58679 2.07417 2.07378 2.08964 2.08661 2.10197 2.08082 2.09725 2.08166 2.10052 1.98309 1.88265 1.90269 1.99838 1.87096 2.05737 1.93610 1.94537 1.74559 1.96320 1.91191 1.95035 1.99414 1.86088 1.94532 1.86736 1.90504 1.88610 2.10106 2.05951 2.12178 1.91534 2.09891 2.26167 1.97386 1.87544 1.89974 1.91236 1.93487 1.86341 1.77648 1.99016 1.92715 1.93758 1.96436 1.86988 2.16305 2.14650 1.97266 1.96742 1.91560 1.94613 1.90620 1.88829 1.83514 1.82968 1.93500 1.87202 1.97434 1.93407 1.91475 1.91975 2.20367 2.15660 1.96718 1.94086 1.94069 1.85280 1.89642 1.86064 2.11652 2.06759 2.09758 2.14894 2.04094 2.09308 1.95254 1.91966 1.79458 1.96705 1.93005 1.89150 1.95847 1.92721 1.82532 1.93010 1.92534 1.89386 1.96364 1.84863 1.94276 1.90032 1.89772 1.90950 -2.79464 1.35243 -0.73773 -1.17544 3.03352 0.95962 -0.98425 1.21584 -3.05558 -1.06382 1.09812 3.13221 1.37062 -0.83161 -2.89589 -2.59543 1.48553 -0.57875 1.01193 -1.10080 -3.11259 -1.21323 2.95723 0.94544 0.54166 -1.54594 2.63106 2.82638 0.73878 -1.36741 2.76533 0.70635 -1.34815 -1.32557 2.89863 0.84413 0.85468 -1.20430 3.02439 0.32945 -2.76902 -1.85779 1.32694 2.26637 -0.83209 0.40497 -2.61931 2.43988 -0.58440 -1.65563 1.60327 -2.83570 -0.72536 1.43329 -0.78043 1.32991 -2.79463 1.25643 -2.91641 -0.75776 -0.01046 -3.10121 3.08644 -0.00432 1.75187 -0.32637 -2.39693 -1.34606 2.85889 0.78833 -0.08265 -3.14074 2.92739 -0.13070 0.17041 -3.02986 -2.82775 0.25517 -0.63590 -2.76480 1.49210 1.45581 -0.67310 -2.69938 -2.77512 1.37916 -0.64713 -0.27864 2.78215 1.84573 -1.37666 -2.34158 0.71922 0.15564 2.28985 -2.00469 -3.03228 -0.89807 1.09058 1.94862 -0.22533 -2.34548 -1.14715 2.96209 0.84194 2.33820 -0.78070 0.28865 -2.83025 -1.88057 1.28371 -3.04219 1.08067 -1.01449 -0.91343 -3.07375 1.11427 1.08189 -1.07844 3.10959 -0.00497 3.11328 -3.08689 0.03136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000015 0.003241 0.000692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.669404e-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 R44 R45 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 20 13 20 18 42 19 43 5 9 10 6 7 8 13 21 22 11 15 14 16 12 23 24 14 25 26 12 18 27 28 17 29 30 19 31 32 17 33 34 35 36 37 38 39 40 41 1.4851 1.4626 1.4881 0.9925 1.469 0.9908 1.499 1.4717 1.4926 1.558 1.5647 1.5402 1.5443 1.1051 1.1043 1.3755 1.5323 1.3652 1.4572 1.5474 1.1066 1.1058 1.5187 1.1207 1.1077 1.5253 1.52 1.1096 1.1089 1.5201 1.1162 1.0937 1.5514 1.1004 1.1086 1.3688 1.0976 1.0974 1.1058 1.1042 1.1123 1.1012 1.1098 1.1016 1.1115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 18 19 5 5 9 4 4 4 6 6 7 5 5 5 13 13 21 5 5 11 5 5 14 4 4 4 12 12 23 4 4 4 14 14 25 7 7 12 9 9 9 11 11 27 1 1 1 6 6 17 8 8 10 7 7 7 19 19 31 8 8 17 13 13 16 2 2 2 11 11 35 3 3 3 15 15 37 1 1 1 39 39 40 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 42 43 9 10 10 6 7 8 7 8 8 13 21 22 21 22 22 11 15 15 14 16 16 12 23 24 23 24 24 14 25 26 25 26 26 12 18 18 11 27 28 27 28 28 6 17 29 17 29 29 10 30 30 19 31 32 31 32 32 17 33 33 16 34 34 11 35 36 35 36 36 15 37 38 37 38 38 39 40 41 40 41 41 113.6107 107.8556 109.0077 114.4946 107.1897 117.8648 110.9217 111.4607 100.0108 112.4913 109.5572 111.7385 114.2574 106.6208 111.4626 106.9936 109.1496 108.0593 120.3886 118.0012 121.5632 109.7388 120.2626 129.5807 113.0944 107.4583 108.8427 109.5675 110.8627 106.7656 101.7856 114.025 110.4136 111.0228 112.5447 107.1392 123.9334 122.9811 113.0299 112.7202 109.7577 111.5039 109.2186 108.193 105.1469 104.8233 110.8713 107.2562 113.1302 110.8189 109.701 109.9943 126.2704 123.5532 112.7081 111.194 111.1913 106.1343 108.6906 106.6111 121.2656 118.4562 120.1922 123.1237 116.932 119.9317 111.8733 109.9926 102.8085 112.7078 110.5765 108.3849 112.1998 110.4163 104.5837 110.6184 110.2899 108.5172 112.5068 105.9148 111.3138 108.8815 108.7331 109.4075 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 20 13 13 13 42 42 42 43 43 43 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 8 8 8 4 4 6 6 8 8 4 4 6 6 7 7 5 5 5 21 21 21 22 22 22 5 5 15 15 5 5 5 11 11 11 5 5 16 16 5 5 14 14 4 4 4 23 23 23 24 24 24 4 4 25 25 26 26 7 7 7 18 18 18 7 7 7 12 12 12 1 1 6 6 29 29 7 7 7 31 31 31 32 32 32 8 8 33 1 1 1 1 1 1 2 2 2 3 3 3 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 5 5 5 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 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 13 13 13 20 20 20 18 18 18 19 19 19 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 12 12 12 12 12 12 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 6 17 29 39 40 41 11 35 36 15 37 38 6 7 8 6 7 8 12 23 24 12 23 24 14 25 26 14 25 26 13 21 22 13 21 22 13 21 22 11 15 11 15 11 15 14 16 14 16 14 16 1 17 29 1 17 29 1 17 29 12 18 12 18 19 31 32 19 31 32 10 30 10 30 17 33 17 33 11 27 28 11 27 28 11 27 28 8 30 8 30 8 30 9 27 28 9 27 28 2 35 36 2 35 36 16 34 16 34 16 34 3 37 38 3 37 38 3 37 38 13 34 13 -160.124 77.4786 -42.2722 -67.3733 173.7844 54.9587 -56.3795 69.6863 -175.0424 -61.0352 62.8637 179.4152 78.5307 -47.6506 -165.9129 -148.7371 85.0817 -33.1806 57.9799 -63.0701 -178.337 -69.4822 169.4678 54.2009 31.0423 -88.5766 150.7488 161.9215 42.3025 -78.372 158.4026 40.4293 -77.2799 -75.9908 166.0359 48.3267 48.933 -69.0403 173.2505 18.8887 -158.6548 -106.4246 76.032 129.8558 -47.6877 23.234 -150.034 139.8188 -33.4493 -94.8228 91.9091 -162.4709 -41.5539 82.13 -44.7105 76.2065 -160.1097 71.9861 -167.0969 -43.4131 -0.6162 -177.7139 176.8382 -0.2595 100.4112 -18.6249 -137.2569 -77.1018 163.8621 45.2301 -4.7617 -179.9725 167.6895 -7.5212 9.7576 -173.6091 -162.0117 14.6216 -36.4393 -158.4169 85.4839 83.4093 -38.5683 -154.6676 -159.0046 79.0178 -37.0815 -15.9541 159.413 105.7645 -78.8684 -134.1445 41.2226 8.9304 131.2118 -114.8441 -173.7149 -51.4334 62.5106 111.7188 -12.8487 -134.335 -65.6649 169.7676 48.2813 133.9937 -44.7127 16.5672 -162.1392 -107.7286 73.5649 -174.2814 61.9326 -58.1252 -52.3412 -176.1273 63.815 61.9911 -61.795 178.1473 -0.314 178.3552 -176.8895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.791442 0.000000 6.393026 4.207060 0.000000 4.643890 4.986781 5.936611 0.000000 3.699519 4.620864 4.681868 1.516359 0.000000 2.323688 5.774469 5.417806 2.475291 1.540772 0.000000 4.594042 3.252546 3.764969 2.544302 1.532558 2.549902 0.000000 4.028992 5.227809 4.417553 2.354618 1.540139 2.533895 2.539033 0.000000 5.494966 4.650878 6.557568 1.478239 2.519049 3.246813 2.876046 3.700277 0.000000 5.671762 5.087434 5.979990 1.511909 2.424629 3.685303 3.256208 2.348230 2.525342 0.000000 5.697486 2.435111 4.501717 2.872634 2.522455 3.521768 1.347291 3.634580 2.525341 3.544779 0.000000 6.274155 3.253106 5.908104 2.533975 3.001234 3.971113 2.514042 4.167419 1.534775 3.201577 1.500087 0.000000 1.451525 6.439757 5.005730 3.826757 2.576245 1.536413 3.281060 2.916682 4.728194 4.769071 4.488417 5.264584 0.000000 5.177653 5.414279 5.181032 2.364760 2.377765 3.574012 3.297119 1.344453 3.698493 1.510878 4.049066 4.224302 4.196381 0.000000 4.699075 3.453507 2.441101 3.908376 2.593583 3.243458 1.504004 3.043854 4.377420 4.433632 2.476663 3.890468 3.273728 4.028231 0.000000 3.547051 6.113863 4.187240 3.685513 2.589897 2.935939 3.392320 1.455103 5.011177 3.764127 4.674691 5.444487 2.509093 2.525532 3.296435 0.000000 2.421649 6.654461 4.519615 4.196902 2.932868 2.574426 3.687795 2.430917 5.386068 4.681467 5.021290 5.872365 1.509950 3.670295 3.425923 1.339651 0.000000 6.830154 1.436580 4.413763 4.374408 3.934398 4.826664 2.509467 4.903074 3.875656 4.896788 1.512058 2.517905 5.574675 5.322187 2.925650 5.782154 6.083677 0.000000 5.806910 3.323608 1.430326 4.576714 3.438132 4.418928 2.505092 3.277980 5.186413 4.600756 3.251729 4.577468 4.359053 3.954944 1.535138 3.454694 3.997300 3.454134 0.000000 1.437333 8.707852 6.801403 6.031652 4.960658 3.640105 5.643008 5.180764 6.848240 7.022250 6.776297 7.506850 2.436332 6.395594 5.430665 4.406950 3.100222 7.743487 6.497423 0.000000 2.329327 6.646323 6.404653 2.512093 2.174839 1.118239 3.478377 2.892652 3.372228 3.686749 4.325051 4.452369 2.160532 3.679187 4.304802 3.323505 3.015797 5.726251 5.366025 3.763523 0.000000 2.737181 5.696643 5.803592 2.903856 2.192116 1.104089 2.705104 3.494136 3.162359 4.309209 3.370333 3.760385 2.179073 4.465093 3.456221 3.961181 3.491236 4.544712 4.836649 3.901404 1.764049 0.000000 5.056406 5.257710 6.979095 2.090368 2.811743 2.983470 3.215451 4.189432 1.115339 3.437145 2.959684 2.182005 4.495478 4.443131 4.628907 5.324360 5.428412 4.232400 5.693989 6.369545 3.039225 2.590904 0.000000 6.335835 5.318078 7.503562 2.115767 3.461683 4.179025 3.919129 4.424026 1.111262 2.713871 3.464195 2.187691 5.681193 4.123888 5.421677 5.795202 6.266833 4.695751 6.099660 7.729473 4.084117 4.136945 1.781717 0.000000 6.553226 4.404022 5.883961 2.209571 3.017305 4.437761 3.353805 3.037168 2.699484 1.107788 3.306614 2.879333 5.521415 2.182598 4.512509 4.453282 5.433352 4.448127 4.482289 7.870904 4.608133 4.925467 3.773550 2.792778 0.000000 6.150294 6.078847 7.050583 2.131273 3.309319 4.326197 4.300425 3.168110 2.982622 1.109831 4.521977 3.923770 5.452839 2.182467 5.509978 4.472009 5.363623 5.884406 5.688950 7.538896 4.049936 4.947603 3.814550 2.786322 1.794962 0.000000 6.842362 3.584016 6.631805 3.451673 3.909417 4.623088 3.320498 5.197471 2.171203 4.242287 2.157552 1.108888 5.929257 5.315824 4.583151 6.418434 6.713646 2.680405 5.389499 8.024130 5.090669 4.165937 2.404790 2.615979 3.911697 4.857484 0.000000 7.141421 3.061915 6.103540 2.993438 3.622577 4.820018 3.136186 4.481952 2.190266 3.130151 2.127047 1.112611 6.068928 4.239220 4.410266 5.836324 6.470026 2.829057 4.750556 8.396423 5.249370 4.763439 3.086379 2.428755 2.451197 3.790938 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4.721767 6.171939 7.774974 4.054625 4.050234 1.775718 0.000000 6.700432 4.071331 5.644859 2.201295 2.957490 4.433122 3.179139 3.028196 2.778981 1.120692 3.130761 2.878894 5.512979 2.187154 4.284326 4.446850 5.436624 4.196107 4.246899 7.958896 4.646004 4.898799 3.829004 2.965839 0.000000 6.524505 5.765648 6.947378 2.146604 3.333759 4.452395 4.242120 3.213996 2.968882 1.107656 4.409747 3.846127 5.624836 2.196217 5.440018 4.537358 5.513134 5.707723 5.623183 7.896829 4.221862 5.032329 3.838571 2.775584 1.792899 0.000000 6.712108 3.353719 6.791961 3.435258 3.876783 4.512934 3.323097 5.225622 2.187769 4.248103 2.161448 1.109564 5.799026 5.362074 4.626788 6.435236 6.661414 2.720904 5.437913 7.860027 5.026399 4.005832 2.394421 2.666844 3.956255 4.817086 0.000000 7.233473 2.734078 6.320478 3.013936 3.708529 4.854297 3.223171 4.660979 2.209515 3.177425 2.147623 1.108874 6.123777 4.399256 4.524873 6.029989 6.609241 2.790722 4.876265 8.450796 5.293763 4.739824 3.082097 2.437751 2.539191 3.714582 1.761736 0.000000 2.105967 6.485815 4.706089 4.451773 3.059867 2.203693 3.208708 3.578392 5.068285 5.428250 4.348656 5.315490 1.116246 4.920923 2.914302 3.185153 2.168145 5.224231 4.267389 2.566693 3.066756 2.429135 4.739704 6.109467 5.922876 6.320929 5.765084 6.228524 0.000000 6.148058 6.278628 5.482988 3.369621 3.442207 4.586666 4.268870 2.196957 4.721069 2.310577 5.037247 5.270398 5.077271 1.093680 4.768718 2.953518 4.278628 6.186657 4.525487 7.252022 4.550830 5.527311 5.458322 5.027910 2.816697 2.639393 6.365901 5.251985 5.746902 0.000000 4.020286 5.043331 2.651315 4.164017 2.715782 3.050911 2.185820 2.849372 4.911975 4.649333 3.429216 4.740375 2.592587 3.999078 1.100402 2.704928 2.564876 4.065268 2.136964 4.540756 4.020789 3.504428 5.038799 5.953301 4.823860 5.705399 5.411810 5.374929 2.155820 4.723075 0.000000 5.164794 3.925624 2.769722 4.701780 3.491545 3.932660 2.192026 4.126962 4.962333 5.271992 2.788233 4.282265 3.848835 5.048127 1.108636 4.376209 4.251220 2.797978 2.176772 5.638872 5.018545 3.927045 5.078218 6.024690 5.138931 6.365792 4.702028 4.894627 3.127280 5.867847 1.771288 0.000000 4.502008 7.255699 4.547570 4.488745 3.584723 3.994594 4.359727 2.202836 5.886237 4.306676 5.635606 6.395220 3.536009 2.862943 4.136386 1.097589 2.142301 6.703563 4.177840 5.177867 4.143402 5.055748 6.212266 6.576933 4.918479 4.951588 7.363109 6.780848 4.133007 2.845337 3.454559 5.139234 0.000000 2.727036 8.067899 5.076125 5.306015 4.051928 3.536024 4.733217 3.459397 6.452186 5.779205 6.094115 6.985494 2.241917 4.667324 4.283690 2.139370 1.097385 7.106655 4.961498 2.890744 3.797469 4.382315 6.363576 7.322773 6.467250 6.503878 7.714591 7.689863 2.684869 5.040624 3.235890 4.926528 2.468526 0.000000 6.775759 2.136002 3.840954 4.952438 4.268065 5.055442 2.709898 5.124554 4.737548 5.377334 2.197927 3.507008 5.482694 5.635521 2.566005 5.829627 5.978187 1.105770 2.945176 7.441959 6.060625 4.841175 5.039815 5.638931 4.875958 6.400445 3.708254 3.837974 4.908912 6.476205 3.606141 2.058862 6.576996 6.796488 0.000000 7.300594 2.040176 5.566959 4.888468 4.657476 5.364836 3.335608 5.827240 4.152117 5.478962 2.170122 2.716950 6.174031 6.175252 3.895512 6.785153 6.928230 1.104175 4.484800 8.136653 6.232201 4.893722 4.378086 4.877719 4.941581 6.334562 2.429035 3.036237 5.733739 7.110712 4.892497 3.509917 7.641347 7.857815 1.792236 0.000000 6.928036 2.898746 2.129552 4.870616 4.092027 5.259216 2.849761 4.172350 5.284794 4.702148 3.084396 4.398110 5.453908 4.462897 2.204383 4.736269 5.299927 2.838408 1.112251 7.596009 6.153646 5.552767 5.887564 6.110455 4.152146 5.752428 5.108940 4.427966 5.106822 4.988639 3.074791 2.536857 5.139544 6.032109 2.424136 3.908997 0.000000 6.072350 4.302908 2.045760 4.300185 3.400917 4.581773 2.810220 2.865297 5.188041 3.947204 3.647865 4.809932 4.606181 3.186728 2.191873 3.215202 4.033033 4.089461 1.101167 6.778471 5.311447 5.209439 5.800429 5.990812 3.723863 4.966930 5.734938 4.926460 4.539232 3.541409 2.496799 3.094387 3.427325 4.719602 3.834643 5.177626 1.796559 0.000000 2.147909 9.391191 6.697838 6.600086 5.384546 4.256933 6.003431 5.315781 7.457122 7.445322 7.232547 8.050473 2.826812 6.600000 5.614939 4.253314 2.924156 8.185144 6.649142 1.109812 4.434775 4.684343 7.029753 8.353138 8.186804 8.125528 8.536238 8.947289 2.976796 7.125397 4.598495 5.904634 4.745949 2.310176 7.828110 8.707473 7.661455 6.669697 0.000000 2.058195 9.916433 7.984538 6.865020 5.853424 4.418824 6.550471 6.151456 7.466829 7.958661 7.594856 8.184799 3.377448 7.399456 6.466172 5.393525 4.088926 8.598710 7.732886 1.101571 4.420561 4.516545 6.804582 8.295140 8.756766 8.542870 8.487958 9.184238 3.562852 8.060750 5.605326 6.636206 6.069094 3.821141 8.365051 8.924596 8.639737 7.830110 1.798999 0.000000 2.134588 8.683179 6.560341 6.460382 5.211667 3.961534 5.508165 5.621422 6.997818 7.534060 6.546919 7.394423 2.713754 6.968494 5.144968 4.898037 3.557341 7.333462 6.429357 1.111539 4.412333 3.966381 6.424365 7.971300 8.149346 8.308470 7.677639 8.387347 2.332075 7.701981 4.308788 5.131121 5.652291 3.388249 6.940250 7.677317 7.306645 6.718219 1.805427 1.806295 0.000000 8.010934 0.992518 4.376746 4.728517 4.587594 5.904899 3.363376 5.061411 4.613151 4.490788 2.640134 3.345302 6.613190 4.951828 3.671643 6.095951 6.748656 2.026181 3.212543 8.919256 6.679391 5.971149 5.383542 5.177367 3.583532 5.357334 3.901729 2.931553 6.385993 5.567170 4.724853 3.862425 6.620940 7.664797 2.449869 2.868603 2.250416 3.550667 9.186439 9.864928 8.656245 0.000000 6.819956 4.945694 0.990790 6.464925 5.258256 5.921483 4.142249 5.193764 7.013049 6.539083 4.780653 6.280584 5.475621 5.913486 2.700347 5.081363 5.208146 4.469502 2.021806 7.018990 6.912126 6.213943 7.348604 7.988156 6.256872 7.626704 6.855364 6.576933 4.818071 6.360311 2.935369 2.545740 5.366786 5.554760 3.557084 5.344580 2.413378 2.879293 6.903708 8.103233 6.541539 4.523540 0.000000 0.4388044 0.2640466 0.2279717 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= 239 239 239 240 240 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12717 LenP2D= 41232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.31D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 241 241 241 241 241 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.280983265848 -902.375337778057 -0.094354512209 -902.599481305157 -0.224143527100 -902.612441372588 -0.012960067430 -902.618583839341 -0.006142466754 -902.618789516127 -0.000205676785 -902.618829810844 -0.000040294718 -902.618836750363 -0.000006939519 -902.618815571467 0.000021178896 -902.618815838483 -0.000000267017 -902.618815838896 -0.000000000413 -902.618816329391 -0.000000490494 -902.618816343463 -0.000000014073 -902.618816344539 -0.000000001076 -902.618816344786 -0.000000000246 -902.618816344814 -0.000000000028 -902.618816344849 -0.000000000035 -902.618816345 17 8.989926506338e+02 -5.520044890933e+03 2.011079372847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.43928142e-01 2.47753328e-01 -4.16966520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 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 1 -0.002464236 -0.012387855 -0.003942913 0.024096351 0.009793910 0.020826841 -0.009998328 0.020166239 0.012354847 0.008718548 0.008278691 0.011655281 0.001817851 -0.018323075 0.005615231 -0.001163547 -0.003997594 -0.001844696 -0.016364984 0.001812974 0.000648326 -0.008785304 0.005519918 -0.014162149 -0.008173633 -0.009828471 -0.005569009 -0.006168122 -0.008793172 -0.007651285 0.018569053 -0.005383919 -0.016504729 0.006732856 -0.008991796 0.003859483 0.004310041 -0.004941792 -0.002249122 0.014511461 -0.010645844 -0.000932160 -0.008486783 0.002522657 -0.006898987 0.015946059 -0.004547989 0.019777842 -0.010400112 0.007080896 -0.018438719 -0.005255571 0.002427844 -0.012335412 -0.006275685 0.000828449 0.005767085 -0.005575683 -0.011714318 -0.000249361 0.003183531 0.009592531 0.004024287 0.000051589 0.002753187 -0.001349941 0.003473194 0.001394101 0.002718761 -0.002525349 0.002404607 -0.000179690 0.005655902 0.001418887 0.000921869 0.002568042 0.001356762 0.002236066 -0.000618691 0.000714638 0.000041228 0.000150171 -0.000175483 -0.001035378 -0.001444475 -0.000054320 -0.001123760 -0.004343586 0.002170288 0.012892301 0.006430888 0.000447271 0.005226696 0.002828646 0.001303289 0.003752580 -0.004999027 0.000154930 0.004465645 -0.003464662 0.004835255 0.003607067 -0.001693544 -0.002139018 -0.005139816 -0.006694676 -0.002095869 -0.001113250 -0.003383576 -0.004005575 0.003049362 0.005585393 -0.003905235 -0.005419333 -0.007110999 0.008319389 0.003804988 -0.007047608 0.004640296 -0.002693266 0.000304321 0.008638912 -0.007438036 0.002812937 -0.001980387 -0.001685493 0.004691345 0.005335792 -0.009289277 0.024096351 0.007738093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.638733068787 -902.638760148973 -0.000027080187 -902.638759088284 0.000001060689 -902.638760724473 -0.000001636189 -902.638760734467 -0.000000009994 -902.638760746890 -0.000000012424 -902.638760748228 -0.000000001338 -902.638760748319 -0.000000000091 -902.638760748322 -0.000000000003 -902.638760748 9 8.981561995681e+02 -5.471216908492e+03 1.987229209606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762161 -18.761959 -18.759368 -13.985094 -9.956478 -9.947810 -9.945375 -9.945129 -9.936788 -9.925327 -9.917732 -9.916002 -9.912316 -9.911740 -9.910714 -9.907454 -9.905533 -9.903598 -9.895430 -9.891434 -0.928433 -0.928191 -0.921672 -0.860128 -0.760205 -0.748154 -0.715644 -0.695620 -0.675107 -0.659335 -0.638103 -0.610541 -0.605188 -0.578518 -0.560855 -0.553595 -0.524113 -0.516051 -0.483088 -0.458697 -0.449496 -0.445185 -0.435460 -0.428805 -0.426838 -0.420210 -0.414838 -0.404181 -0.395568 -0.389451 -0.383583 -0.376741 -0.371968 -0.361065 -0.355221 -0.349677 -0.346413 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2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85931 0.94734 0.92517 1.01510 1.10941 1.27183 0.22021 0.36718 0.42736 1.13241 0.85943 0.95024 0.91002 1.08779 1.34446 0.98812 0.39889 0.54808 0.21736 1.13237 0.85946 0.94872 0.90702 1.29393 0.99672 1.14060 0.50504 0.26346 0.38392 1.15941 0.83079 0.82708 0.79491 1.06682 1.05201 0.88967 0.25342 0.24169 0.05350 1.17440 0.81371 0.71916 0.67542 0.85812 0.80621 0.88697 0.02147 -0.04858 -0.00574 1.17428 0.81403 0.72487 0.65927 0.86009 0.89593 0.91353 0.12326 0.15789 0.23067 1.17446 0.81378 0.74345 0.47905 0.88770 0.87009 0.78384 -0.09600 -0.12071 0.17432 1.17439 0.81385 0.75552 0.39051 0.87019 0.82689 0.89510 -0.04088 0.11611 -0.25945 1.17430 0.81418 0.72961 0.64461 0.87044 0.90381 0.86742 0.13741 0.16775 0.14762 1.17433 0.81419 0.73359 0.63885 0.90953 0.92918 0.79680 0.14558 0.20067 0.06224 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-11.1848 4.4204 -9.0926 -5.3801 -1.7216 7.1018 -11.1848 4.4204 -9.0926 -122.6805 -12.0575 6.2184 23.2253 8.3786 7.6811 -0.7098 -18.1575 -37.1264 7.9154 -4151.5020 -1931.6686 -1212.0073 -232.2042 142.2914 -3.9890 -169.8682 -81.0057 -57.8801 -995.0745 -798.4811 -594.2992 6.9959 -20.1386 -34.7086 0 -902.6387607 8.882E-9 2.824E-5 -3.9999998,-1.2799819,5.2799817,-8.3156311,3.2864697,-6.760097 C01 [X(C16H23N1O3)] -0.2935252 0.3905806 -0.3451316 @ 0.000027891 0.000024912 0.000026421 -0.000063188 0.000001354 0.000015908 0.000027637 0.000028526 0.000007182 0.000059662 0.000018121 0.000032900 -0.000006015 -0.000088626 0.000054782 -0.000008995 -0.000014399 0.000008223 0.000028115 0.000125798 -0.000050000 -0.000054794 0.000016281 -0.000015686 -0.000007698 -0.000012342 0.000015347 -0.000044945 -0.000036266 -0.000045125 -0.000030854 0.000002375 0.000019687 0.000002531 -0.000021978 -0.000006531 -0.000032269 -0.000021909 -0.000007937 0.000041429 -0.000010548 0.000026460 0.000002364 -0.000109962 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0.000006076 -0.000008285 -0.000022314 0.000013520 -0.000016431 254.17609999999985 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000201812 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31442.inp" -scrdir="/scratch/" chk=000201812-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 000201812 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 16 16 16 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 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 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 (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| 0.000464 0.000090 0.040856 0.014313 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.359558e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1683.1927123153 246 572 246 75 75 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.112867 0.000000 6.576339 4.956536 0.000000 4.826987 4.919600 5.967229 0.000000 3.813689 4.825564 4.798153 1.499041 0.000000 2.400830 5.998151 5.591404 2.518457 1.558038 0.000000 4.655876 3.519749 3.866864 2.532147 1.564715 2.596345 0.000000 4.172050 5.559881 4.496680 2.328519 1.540188 2.531053 2.570149 0.000000 5.526544 4.518701 6.678873 1.471720 2.498495 3.200287 2.911724 3.699264 0.000000 5.906296 4.926125 5.887635 1.492557 2.407762 3.732458 3.179773 2.363951 2.539102 0.000000 5.735603 2.492084 4.646104 2.848196 2.553043 3.550506 1.375546 3.693917 2.558149 3.456427 0.000000 6.282137 3.068395 6.080806 2.519308 3.019749 3.946618 2.561468 4.240596 1.547388 3.187200 1.525297 0.000000 1.485113 6.784558 5.181017 3.879415 2.605649 1.544313 3.298025 2.955936 4.691652 4.843059 4.498002 5.240692 0.000000 5.407359 5.553549 5.131282 2.336713 2.378302 3.613038 3.276930 1.365223 3.712674 1.518725 4.051268 4.282907 4.280133 0.000000 4.793828 3.950880 2.507403 3.913536 2.654685 3.355200 1.532251 3.069129 4.442196 4.339542 2.538977 3.972486 3.351779 3.974550 0.000000 3.643355 6.618331 4.371569 3.661946 2.599605 2.911077 3.458978 1.457240 4.993491 3.787281 4.768875 5.523247 2.541360 2.553939 3.390358 0.000000 2.474866 7.128812 4.698515 4.221358 2.955847 2.557352 3.727736 2.463270 5.364767 4.749322 5.077451 5.908167 1.520131 3.747609 3.502578 1.368811 0.000000 6.881543 1.488140 4.581021 4.345583 3.981718 4.893671 2.545383 4.972702 3.917742 4.766087 1.520025 2.539891 5.620945 5.301219 3.005190 5.915371 6.179014 0.000000 6.065235 3.813654 1.468998 4.619587 3.589450 4.620732 2.567108 3.474861 5.270663 4.542864 3.286677 4.660930 4.589443 4.006499 1.551422 3.786705 4.292146 3.426905 0.000000 1.462579 9.017137 6.885943 6.196317 5.044935 3.724115 5.646347 5.285968 6.876822 7.221927 6.761999 7.484081 2.466705 6.586693 5.440923 4.479142 3.132597 7.729720 6.667092 0.000000 2.464060 6.800909 6.500641 2.574863 2.152584 1.105069 3.506674 2.799792 3.352631 3.749527 4.359125 4.450153 2.145606 3.667316 4.369217 3.165163 2.905171 5.792427 5.513083 3.920672 0.000000 2.729698 5.880441 6.041751 2.935984 2.214948 1.104290 2.779839 3.501973 3.092200 4.330137 3.406992 3.701215 2.173294 4.494471 3.627539 3.961496 3.486250 4.637812 5.050223 3.935254 1.788080 0.000000 4.989786 5.173784 7.100604 2.089902 2.748188 2.871717 3.239107 4.123388 1.106589 3.442498 3.002591 2.183099 4.383251 4.414716 4.693689 5.225502 5.321975 4.315213 5.774490 6.322965 2.974987 2.462148 0.000000 6.375873 5.083580 7.609374 2.107097 3.437182 4.124785 3.948160 4.421296 1.105761 2.757489 3.487687 2.199050 5.643885 4.146421 5.475656 5.767709 6.242210 4.721767 6.171938 7.774974 4.054625 4.050234 1.775718 0.000000 6.700432 4.071330 5.644859 2.201296 2.957490 4.433123 3.179139 3.028196 2.778981 1.120693 3.130761 2.878893 5.512979 2.187154 4.284326 4.446850 5.436624 4.196107 4.246899 7.958896 4.646004 4.898798 3.829004 2.965838 0.000000 6.524504 5.765648 6.947378 2.146603 3.333759 4.452395 4.242121 3.213995 2.968882 1.107655 4.409747 3.846127 5.624836 2.196217 5.440019 4.537357 5.513134 5.707723 5.623183 7.896829 4.221861 5.032328 3.838571 2.775584 1.792899 0.000000 6.712108 3.353719 6.791960 3.435258 3.876783 4.512934 3.323097 5.225622 2.187769 4.248103 2.161448 1.109564 5.799026 5.362074 4.626789 6.435236 6.661413 2.720903 5.437914 7.860027 5.026399 4.005831 2.394421 2.666844 3.956255 4.817086 0.000000 7.233472 2.734078 6.320478 3.013936 3.708530 4.854298 3.223170 4.660979 2.209516 3.177425 2.147623 1.108874 6.123777 4.399256 4.524873 6.029988 6.609241 2.790722 4.876266 8.450796 5.293763 4.739824 3.082097 2.437751 2.539191 3.714582 1.761736 0.000000 2.105966 6.485816 4.706089 4.451773 3.059867 2.203693 3.208708 3.578393 5.068286 5.428250 4.348656 5.315490 1.116247 4.920923 2.914303 3.185154 2.168145 5.224232 4.267390 2.566693 3.066756 2.429135 4.739704 6.109467 5.922876 6.320929 5.765085 6.228525 0.000000 6.148058 6.278628 5.482988 3.369621 3.442207 4.586666 4.268870 2.196957 4.721069 2.310577 5.037247 5.270398 5.077271 1.093680 4.768719 2.953518 4.278628 6.186657 4.525487 7.252022 4.550830 5.527310 5.458323 5.027910 2.816698 2.639393 6.365901 5.251986 5.746902 0.000000 4.020286 5.043331 2.651315 4.164016 2.715782 3.050911 2.185820 2.849372 4.911976 4.649334 3.429216 4.740375 2.592587 3.999078 1.100402 2.704928 2.564876 4.065268 2.136965 4.540756 4.020790 3.504428 5.038799 5.953301 4.823860 5.705399 5.411810 5.374929 2.155820 4.723075 0.000000 5.164794 3.925624 2.769722 4.701779 3.491545 3.932660 2.192025 4.126961 4.962333 5.271993 2.788233 4.282265 3.848835 5.048127 1.108636 4.376209 4.251219 2.797978 2.176772 5.638873 5.018545 3.927045 5.078217 6.024689 5.138930 6.365792 4.702028 4.894627 3.127280 5.867847 1.771288 0.000000 4.502008 7.255699 4.547569 4.488745 3.584723 3.994595 4.359727 2.202837 5.886238 4.306677 5.635606 6.395220 3.536009 2.862943 4.136385 1.097589 2.142302 6.703563 4.177840 5.177868 4.143403 5.055749 6.212267 6.576933 4.918480 4.951588 7.363109 6.780848 4.133008 2.845337 3.454559 5.139234 0.000000 2.727036 8.067900 5.076125 5.306015 4.051928 3.536024 4.733218 3.459397 6.452186 5.779206 6.094115 6.985495 2.241917 4.667324 4.283690 2.139371 1.097386 7.106656 4.961498 2.890744 3.797469 4.382315 6.363577 7.322773 6.467251 6.503879 7.714591 7.689863 2.684869 5.040624 3.235890 4.926529 2.468527 0.000000 6.775758 2.136002 3.840954 4.952437 4.268065 5.055442 2.709898 5.124554 4.737548 5.377334 2.197926 3.507008 5.482694 5.635521 2.566005 5.829627 5.978187 1.105769 2.945176 7.441959 6.060625 4.841175 5.039814 5.638930 4.875957 6.400444 3.708253 3.837974 4.908912 6.476205 3.606142 2.058862 6.576997 6.796488 0.000000 7.300593 2.040176 5.566959 4.888467 4.657476 5.364836 3.335607 5.827239 4.152117 5.478962 2.170121 2.716950 6.174031 6.175251 3.895512 6.785153 6.928230 1.104174 4.484799 8.136653 6.232201 4.893722 4.378086 4.877719 4.941580 6.334562 2.429034 3.036237 5.733739 7.110711 4.892496 3.509916 7.641346 7.857814 1.792235 0.000000 6.928036 2.898746 2.129552 4.870615 4.092027 5.259216 2.849760 4.172349 5.284794 4.702148 3.084396 4.398110 5.453908 4.462896 2.204383 4.736269 5.299926 2.838408 1.112251 7.596010 6.153646 5.552767 5.887564 6.110454 4.152145 5.752428 5.108939 4.427965 5.106822 4.988639 3.074791 2.536857 5.139543 6.032109 2.424137 3.908996 0.000000 6.072350 4.302908 2.045760 4.300184 3.400917 4.581773 2.810220 2.865297 5.188042 3.947204 3.647865 4.809932 4.606181 3.186728 2.191872 3.215202 4.033032 4.089462 1.101167 6.778471 5.311447 5.209439 5.800429 5.990811 3.723863 4.966930 5.734938 4.926459 4.539233 3.541408 2.496800 3.094387 3.427325 4.719602 3.834644 5.177626 1.796558 0.000000 2.147909 9.391191 6.697838 6.600086 5.384546 4.256933 6.003431 5.315782 7.457123 7.445323 7.232547 8.050473 2.826812 6.600000 5.614939 4.253315 2.924157 8.185144 6.649142 1.109812 4.434776 4.684343 7.029753 8.353138 8.186805 8.125527 8.536239 8.947289 2.976796 7.125397 4.598495 5.904634 4.745949 2.310176 7.828111 8.707473 7.661455 6.669697 0.000000 2.058195 9.916433 7.984538 6.865020 5.853424 4.418824 6.550472 6.151457 7.466829 7.958661 7.594856 8.184800 3.377449 7.399456 6.466173 5.393526 4.088927 8.598710 7.732887 1.101571 4.420561 4.516545 6.804582 8.295141 8.756766 8.542869 8.487958 9.184238 3.562852 8.060750 5.605327 6.636207 6.069095 3.821141 8.365052 8.924596 8.639737 7.830111 1.798999 0.000000 2.134588 8.683180 6.560341 6.460382 5.211667 3.961534 5.508166 5.621422 6.997818 7.534061 6.546919 7.394423 2.713754 6.968493 5.144968 4.898037 3.557341 7.333462 6.429358 1.111538 4.412333 3.966382 6.424365 7.971300 8.149346 8.308470 7.677639 8.387347 2.332074 7.701981 4.308789 5.131122 5.652291 3.388249 6.940251 7.677318 7.306645 6.718220 1.805426 1.806295 0.000000 8.010933 0.992518 4.376746 4.728517 4.587594 5.904899 3.363376 5.061411 4.613152 4.490788 2.640134 3.345302 6.613189 4.951828 3.671643 6.095950 6.748656 2.026181 3.212543 8.919256 6.679391 5.971149 5.383542 5.177367 3.583531 5.357334 3.901729 2.931553 6.385993 5.567170 4.724853 3.862424 6.620940 7.664797 2.449869 2.868603 2.250416 3.550667 9.186439 9.864928 8.656245 0.000000 6.819955 4.945694 0.990790 6.464924 5.258256 5.921484 4.142248 5.193764 7.013049 6.539084 4.780653 6.280583 5.475621 5.913486 2.700346 5.081363 5.208146 4.469502 2.021805 7.018991 6.912125 6.213942 7.348604 7.988155 6.256871 7.626704 6.855364 6.576932 4.818072 6.360311 2.935369 2.545739 5.366785 5.554760 3.557084 5.344579 2.413377 2.879293 6.903708 8.103233 6.541539 4.523540 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,16,17,12,14,15,9,10,19,6,18,11,8,13,7,5,4,3,2,1/CRV:2.3,3.3,5.3,12.3,13.3,15.3/rA:43OOONCCC3C3CCC3CCC3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s5;s4;s4;s7;s9s11;s1s6;s8s10;s7;s8;s13s16;s2s11;s3s15;s1;s6;s6;s9;s9;s10;s10;s12;s12;s13;s14;s15;s15;s16;s17;s18;s18;s19;s19;s20;s20;s20;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4388044 0.2640466 0.2279717 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= 13861 NPrTT= 69867 LenC2= 12717 LenP2D= 41232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 8.31D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 240 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.318449241782 -902.435366882753 -0.116917640971 -902.616384262353 -0.181017379600 -902.632075714367 -0.015691452014 -902.638591832571 -0.006516118205 -902.638847439970 -0.000255607399 -902.638891676781 -0.000044236811 -902.638898151178 -0.000006474397 -902.638833739731 0.000064411447 -902.638833933731 -0.000000194000 -902.638833910460 0.000000023271 -902.638834545074 -0.000000634614 -902.638834570681 -0.000000025607 -902.638834572171 -0.000000001490 -902.638834572387 -0.000000000216 -902.638834572411 -0.000000000024 -902.638834572412 -0.000000000001 -902.638834572 17 8.981557757871e+02 -5.471216013698e+03 1.987228691024e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 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= 30381 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064790. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.05D+02 1.27D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.54D+02 1.83D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.64D-01 4.62D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.09D-04 7.21D-04. 71 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 9.07D-09 6.45D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 5.32D-13 6.30D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 5.60D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.164 -25.384 170.154 9.838 -3.702 173.845 400.084 -73.149 287.572 50.620 -20.300 332.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4764.100S Wed Nov 8 16:22:28 2017 -18.76217 -18.76196 -18.75938 -13.98513 -9.95648 -9.94781 -9.94539 -9.94514 -9.93679 -9.92534 -9.91773 -9.91603 -9.91231 -9.91175 -9.91073 -9.90745 -9.90555 -9.90360 -9.89542 -9.89144 -0.92843 -0.92819 -0.92168 -0.86014 -0.76021 -0.74816 -0.71565 -0.69562 -0.67511 -0.65934 -0.63810 -0.61055 -0.60519 -0.57852 -0.56086 -0.55360 -0.52412 -0.51605 -0.48309 -0.45870 -0.44950 -0.44519 -0.43546 -0.42881 -0.42684 -0.42021 -0.41484 -0.40418 -0.39557 -0.38945 -0.38358 -0.37674 -0.37197 -0.36106 -0.35522 -0.34968 -0.34641 -0.33973 -0.33259 -0.32632 -0.32093 -0.30949 -0.30744 -0.29264 -0.28863 -0.28061 -0.27655 -0.27263 -0.25790 -0.22881 -0.21922 -0.20835 -0.20595 -0.19471 -0.15806 -0.06537 -0.03569 0.02034 0.03179 0.03285 0.06091 0.07684 0.07925 0.09012 0.09461 0.09985 0.10144 0.10830 0.11253 0.11638 0.11718 0.12612 0.13180 0.13510 0.14111 0.14513 0.14970 0.15472 0.15711 0.16201 0.16892 0.16980 0.17554 0.17581 0.18025 0.18975 0.20060 0.20191 0.20416 0.20767 0.21027 0.21840 0.22184 0.22953 0.23752 0.24510 0.24938 0.25711 0.25874 0.26690 0.27277 0.27459 0.27989 0.28074 0.29992 0.30947 0.31602 0.32314 0.32970 0.33310 0.33702 0.33934 0.34514 0.35272 0.36319 0.36782 0.37671 0.38229 0.39339 0.40038 0.40895 0.42053 0.42712 0.42836 0.43756 0.44287 0.45824 0.45989 0.46266 0.46636 0.48650 0.49064 0.49830 0.50192 0.51721 0.52395 0.52688 0.54163 0.55876 0.58129 0.58691 0.61565 0.62245 0.63404 0.64914 0.65394 0.67059 0.67904 0.69339 0.71192 0.71808 0.73691 0.76128 0.77123 0.78677 0.81213 0.81938 0.83488 0.86416 0.87007 0.87490 0.88470 0.89171 0.90732 0.92683 0.93453 0.93672 0.95575 0.96684 0.97721 0.98104 0.99928 1.01077 1.02922 1.03818 1.04778 1.05009 1.06079 1.07578 1.08255 1.10187 1.10991 1.12047 1.12900 1.14938 1.16224 1.16791 1.18138 1.19593 1.19941 1.21082 1.24016 1.25280 1.26733 1.29192 1.31910 1.33829 1.37376 1.40674 1.44013 1.45691 1.54143 1.61971 1.67801 1.69009 1.77133 22.36289 22.46889 22.51347 22.53233 22.54335 22.57375 22.59095 22.60879 22.61807 22.66521 22.67512 22.68800 22.72483 22.73690 22.75203 22.79794 31.58705 41.48547 41.49616 41.55343 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 O O O 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 H -0.275358 -0.436766 -0.431237 -0.169302 0.098886 -0.553753 0.289838 0.457637 -0.457038 -0.405133 0.138589 -0.488685 -0.047234 -0.472649 -0.630569 -0.415379 -0.203928 -0.481441 -0.343027 -0.515646 0.258009 0.225305 0.224367 0.219214 0.202164 0.224801 0.216099 0.242331 0.197439 0.252127 0.254432 0.212747 0.233778 0.214610 0.203706 0.219539 0.188189 0.250056 0.203368 0.237696 0.198999 0.329985 0.333235 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 O O O N C C C C C C C C C C C C C C C C -0.275358 -0.106781 -0.098002 -0.169302 0.098886 -0.070439 0.289838 0.457637 -0.013457 0.021832 0.138589 -0.030256 0.150206 -0.220522 -0.163390 -0.181601 0.010682 -0.058196 0.095218 0.124416 0.00000 -2.98520946e-01 3.74462096e-01 -3.58318110e-01 2.20164180e+02 -2.53836561e+01 1.70154317e+02 9.83803792e+00 -3.70247586e+00 1.73845163e+02 -16.2424 -5.3175 -0.0007 0.0004 0.0008 11.4581 32.7533 58.2431 67.7197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.6548 58.1508 67.6561 70.9194 80.8071 88.8053 109.7579 132.6748 145.4932 175.5491 193.4719 215.6803 224.8156 239.5799 244.2104 270.4748 288.9760 296.0705 326.0666 336.7687 356.8225 363.8435 399.1442 409.3614 422.2920 440.3202 468.1139 501.7853 539.6288 561.3606 597.3266 617.2990 642.2808 669.2831 712.9169 735.3249 743.3340 758.3655 805.9516 816.1737 835.0044 863.2241 874.6572 901.3678 906.9182 938.9784 953.4924 961.6358 971.2652 974.8774 989.1931 1003.3254 1020.1953 1030.0969 1034.3727 1043.2278 1059.7667 1088.2573 1095.2658 1108.6631 1110.3995 1139.1950 1143.8099 1145.7304 1155.6287 1157.2944 1165.4613 1182.0075 1205.8486 1212.4243 1219.4665 1235.6568 1276.4671 1279.6043 1282.4345 1285.9896 1295.3772 1309.7389 1321.1344 1326.5754 1332.8880 1337.4631 1349.2902 1357.9590 1364.3797 1369.8394 1387.2901 1431.5614 1457.0618 1458.9715 1462.7532 1463.1556 1468.4873 1475.3766 1476.6541 1477.9070 1491.5865 1598.2357 1637.8136 1652.7893 2842.5629 2892.7873 2928.4806 2938.9456 2963.0349 2979.9523 2986.4021 2995.1815 3001.4026 3004.5195 3005.6980 3013.0142 3047.3436 3062.9516 3080.0963 3087.2769 3099.8430 3101.8467 3108.3687 3137.9907 3167.4773 3533.3616 3557.9182 4.9677 3.8398 3.8865 5.9627 2.7252 3.0516 2.1390 3.6963 2.8270 1.5183 3.4899 3.0043 2.7369 2.6562 2.8940 2.5901 2.5730 1.2745 2.6160 3.9577 1.3414 2.3288 2.6431 3.1313 3.3140 3.7588 3.3952 3.8840 3.8812 4.0526 4.0794 3.2364 3.9607 3.2945 2.7153 3.4706 1.8794 1.7318 1.5653 1.5328 2.4789 3.1601 2.5297 2.9379 3.6275 2.5574 3.8353 2.1790 1.4049 1.8346 1.8487 2.6563 3.6592 2.5297 2.7032 2.8572 2.7343 2.1993 1.9474 1.7770 1.4261 1.9059 1.2715 1.6892 1.4361 1.5793 1.5446 2.1581 1.6296 1.5644 1.6170 1.5707 1.3752 1.3271 1.5789 1.3753 1.2090 1.4156 1.6303 1.5263 1.6378 1.3040 1.5389 1.6489 1.1846 1.1844 1.7766 1.1278 1.0927 1.0636 1.0835 1.0836 1.0851 1.0504 1.0875 1.0887 1.0880 6.9754 7.4009 7.9306 1.0708 1.0813 1.0343 1.0701 1.0599 1.0699 1.0664 1.0862 1.0605 1.1013 1.0922 1.0593 1.1035 1.1032 1.1035 1.0870 1.0972 1.0950 1.0854 1.0974 1.0963 1.0662 1.0661 0.0031 0.0077 0.0105 0.0177 0.0105 0.0142 0.0152 0.0383 0.0353 0.0276 0.0770 0.0823 0.0815 0.0898 0.1017 0.1116 0.1266 0.0658 0.1639 0.2645 0.1006 0.1816 0.2481 0.3092 0.3482 0.4294 0.4383 0.5762 0.6659 0.7524 0.8576 0.7266 0.9627 0.8695 0.8131 1.1056 0.6118 0.5868 0.5991 0.6016 1.0183 1.3874 1.1402 1.4064 1.7579 1.3285 2.0544 1.1872 0.7809 1.0273 1.0658 1.5755 2.2439 1.5815 1.7041 1.8321 1.8094 1.5346 1.3764 1.2869 1.0360 1.4573 0.9801 1.3064 1.1300 1.2463 1.2361 1.7765 1.3961 1.3549 1.4168 1.4129 1.3202 1.2803 1.5299 1.3401 1.1952 1.4307 1.6765 1.5825 1.7144 1.3743 1.6508 1.7915 1.2992 1.3094 2.0145 1.3618 1.3668 1.3340 1.3659 1.3668 1.3787 1.3471 1.3971 1.4010 1.4262 10.4979 11.6967 12.7642 5.0976 5.3315 5.2264 5.4457 5.4826 5.5978 5.6038 5.7414 5.6287 5.8572 5.8136 5.6659 6.0377 6.0979 6.1680 6.1041 6.2118 6.2072 6.1789 6.3666 6.4804 7.8425 7.9515 0.1541 0.6816 4.0740 2.6523 1.9452 2.8515 3.9061 2.3144 0.0620 0.0213 0.2922 0.5022 2.7517 13.0077 0.4992 2.0053 13.7112 39.2379 10.6015 1.8205 201.6664 17.9009 5.8104 8.3757 2.4823 11.7854 13.8879 1.9595 3.9631 3.1340 6.8358 7.8019 6.1780 11.2043 2.0561 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