Gaussian 09 GINC-KIMIK2078 CBGUSER 000293176 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 276.20149999999984 0 1 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21161.inp" -scrdir="/scratch/" chk=000293176.chk nprocshared=4 mem=3GB #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 000293176 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 12 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 22 9 16 11 16 5 6 7 23 8 24 25 9 26 27 11 28 29 12 30 31 10 11 13 15 32 33 14 17 16 18 20 34 35 19 36 21 37 21 22 38 39 40 41 42 43 44 1.3494 1.4624 1.2138 1.1977 1.5389 1.5417 1.5352 1.12 1.5341 1.1069 1.1092 1.4922 1.1138 1.1132 1.5207 1.1109 1.11 1.5347 1.1073 1.1077 1.3716 1.4798 1.4556 1.5353 1.1072 1.107 1.4187 1.4088 1.4452 1.4177 1.5268 1.1078 1.1078 1.3913 1.0993 1.3796 1.094 1.4192 1.4914 1.096 1.0961 1.096 1.0878 1.0999 1.1003 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 5 5 5 6 6 7 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 11 11 28 5 5 5 12 12 30 1 1 6 9 9 11 2 2 7 8 8 8 15 15 32 10 10 14 13 13 16 12 12 12 20 20 34 1 1 3 13 13 19 14 14 21 17 17 21 15 15 15 38 38 39 18 18 19 19 19 19 42 42 43 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 16 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 6 10 10 11 13 13 7 10 10 15 32 33 32 33 33 14 17 17 16 18 18 20 34 35 34 35 35 3 14 14 19 36 36 21 37 37 21 22 22 38 39 40 39 40 40 19 41 41 42 43 44 43 44 44 121.6102 111.2614 110.5972 108.8126 109.2791 108.4109 108.4065 112.3522 110.3937 109.2293 109.9917 109.2911 105.3352 110.8637 110.8694 110.7813 109.1894 110.5291 104.4219 113.5395 110.4033 110.9585 108.6368 108.1167 104.7795 111.2815 110.1899 109.9734 109.6761 109.753 105.822 110.2166 123.46 126.3225 118.804 119.1739 122.0218 118.9954 124.2483 116.742 111.4201 110.0475 110.0637 109.7129 109.7341 105.7042 118.2551 123.3474 118.3974 121.9855 120.1174 117.897 111.6566 109.926 109.9064 109.6797 109.6811 105.8243 110.8167 115.5067 133.6764 121.1718 118.8784 119.9492 120.5285 118.6671 120.8044 120.0187 120.8095 119.1718 111.6794 111.154 111.6844 107.3488 107.3868 107.3498 119.7661 120.5953 119.6385 112.8462 111.3514 111.3775 106.8993 106.934 107.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 9 9 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 9 9 13 13 9 9 11 11 8 8 8 32 32 32 33 33 33 10 10 17 17 10 10 14 14 13 13 18 18 13 13 16 16 12 12 12 34 34 34 35 35 35 13 13 36 36 14 14 37 37 17 17 22 22 17 17 17 21 21 21 1 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 9 9 16 16 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 6 10 3 14 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 10 1 10 1 10 2 10 2 10 2 10 15 32 33 15 32 33 15 32 33 11 13 11 13 2 7 2 7 14 17 14 17 20 34 35 20 34 35 20 34 35 16 18 16 18 19 36 19 36 1 3 1 3 21 37 21 37 38 39 40 38 39 40 38 39 40 21 22 21 22 19 41 19 41 18 41 18 41 42 43 44 42 43 44 179.3006 -0.3854 -179.299 0.8289 69.3755 -53.8029 -169.1753 -168.9756 67.846 -47.5264 -50.0033 -173.1817 71.4459 170.8677 49.4171 -66.0363 48.4545 -72.9961 171.5506 -69.5144 169.035 53.5817 -178.7692 58.9583 -56.759 -55.959 -178.2315 66.0512 62.0127 -60.2597 -175.9771 177.6893 -60.4245 55.8542 -58.9071 62.9791 179.2578 56.2754 178.1616 -65.5596 157.7024 -22.6226 -79.8645 99.8104 34.4609 -145.8642 -146.7681 34.548 -23.5224 157.7937 89.6562 -89.0276 179.769 -58.3027 57.8025 57.585 179.5133 -64.3814 -58.2681 63.6602 179.7655 179.6914 -0.5006 0.0571 179.8651 175.66 -5.7327 -4.1423 174.465 0.8813 -179.2578 -179.3171 0.5438 179.9586 -58.0797 58.0087 57.8368 179.7986 -64.1131 -57.8845 64.0773 -179.8344 -0.4076 179.7318 179.7245 -0.1361 -179.7528 0.4959 0.1079 -179.6434 -0.4134 179.7518 179.4501 -0.3846 0.0477 -179.962 -179.8185 0.1718 -60.1205 -179.9815 60.1529 177.776 57.915 -61.9506 61.9591 -57.9019 -177.7675 0.0092 -179.9717 179.7579 -0.2231 0.0715 -179.9825 -179.9186 0.0274 -0.1006 179.9529 179.8807 -0.0658 -0.0221 120.2017 -120.3094 179.9968 -59.7794 59.7095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12637 LenP2D= 39561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.24D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00256 0.00300 0.00307 0.00411 0.00521 0.00592 0.00877 0.01275 0.01331 0.01501 0.01556 0.01645 0.01732 0.01783 0.01826 0.01976 0.02049 0.02096 0.02113 0.02176 0.02658 0.03148 0.03302 0.03405 0.03480 0.03487 0.03803 0.04073 0.04438 0.04470 0.04754 0.04779 0.04798 0.04820 0.05117 0.05490 0.05547 0.05559 0.05964 0.07189 0.07314 0.08324 0.08386 0.08429 0.08652 0.09116 0.09531 0.09607 0.10848 0.12144 0.12241 0.12275 0.12449 0.14371 0.15579 0.15935 0.15970 0.16000 0.16000 0.16001 0.16005 0.16013 0.16022 0.16973 0.18246 0.20517 0.21791 0.21905 0.21973 0.22395 0.22528 0.23548 0.24318 0.24845 0.24939 0.24978 0.25068 0.25951 0.27143 0.27681 0.28307 0.28874 0.28962 0.28979 0.29388 0.29629 0.30527 0.30933 0.31615 0.32207 0.32348 0.32496 0.32614 0.32711 0.32826 0.32834 0.32840 0.32868 0.32894 0.32912 0.32925 0.33272 0.33595 0.33650 0.33668 0.33750 0.33947 0.34128 0.34144 0.34350 0.34529 0.34869 0.35104 0.37923 0.38815 0.40664 0.42190 0.43489 0.46100 0.46734 0.48899 0.51590 0.55012 0.78755 1.01786 RFO step: Lambda=-2.74034452D-07. 1 2 0.00087474 0.00000069 0.00000069 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 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 2.62115 2.76614 2.40024 2.34790 2.92437 2.91895 2.91879 2.09876 2.92101 2.09959 2.09688 2.84590 2.10063 2.08700 2.89388 2.08646 2.10123 2.92091 2.09555 2.09790 2.62943 2.82218 2.78798 2.92094 2.09793 2.09810 2.71485 2.69304 2.76862 2.68653 2.91760 2.09604 2.09598 2.66715 2.06317 2.64453 2.06886 2.69490 2.86564 2.09094 2.08895 2.09087 2.07154 2.08296 2.09081 2.09079 2.13970 1.96182 1.94054 1.89144 1.89193 1.88606 1.89005 2.00300 1.90244 1.89132 1.90917 1.89817 1.85390 1.95818 1.91140 1.95662 1.89637 1.88491 1.85247 1.98932 1.94973 1.90447 1.87139 1.88034 1.86323 1.96645 1.92161 1.90936 1.89826 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-0.00037 -0.00038 -0.00042 -0.00047 -0.00005 0.00005 -0.00027 -0.00017 0.00004 0.00004 -0.00001 -0.00002 0.00005 0.00005 -0.00005 -0.00004 -0.00035 -0.00029 -0.00041 -0.00026 -0.00019 -0.00031 2.62114 2.76658 2.40048 2.34809 2.92436 2.91892 2.91871 2.09876 2.92105 2.09959 2.09685 2.84610 2.10063 2.08697 2.89385 2.08639 2.10124 2.92090 2.09554 2.09790 2.62950 2.82218 2.78783 2.92095 2.09794 2.09812 2.71480 2.69303 2.76854 2.68649 2.91765 2.09604 2.09597 2.66716 2.06320 2.64454 2.06885 2.69487 2.86577 2.09095 2.08893 2.09089 2.07155 2.08291 2.09081 2.09077 2.13944 1.96182 1.94057 1.89135 1.89190 1.88608 1.89013 2.00294 1.90244 1.89129 1.90922 1.89813 1.85399 1.95820 1.91129 1.95668 1.89626 1.88481 1.85272 1.98906 1.94995 1.90448 1.87132 1.88009 1.86361 1.96639 1.92168 1.90922 1.89833 1.90742 1.85756 1.93499 2.14091 2.20728 2.04647 2.07249 2.16408 2.08237 2.14805 2.05239 1.97793 1.90865 1.90745 1.90608 1.90568 1.85396 2.07237 2.15585 2.05493 2.13279 2.10366 2.04674 1.97067 1.90583 1.90559 1.91156 1.91195 1.85463 2.02720 2.00779 2.24816 2.12528 2.05933 2.09857 2.10118 2.06218 2.11982 2.08196 2.10572 2.09551 1.93776 1.94586 1.93730 1.88097 1.87807 1.88106 2.09937 2.09564 2.08818 1.94801 1.93835 1.93807 1.88494 1.88503 1.86630 3.12832 -0.01321 -3.11868 0.02977 1.07723 -1.07056 -3.08108 -3.08136 1.05403 -0.95649 -1.00597 3.12942 1.11890 2.97986 0.87278 -1.17883 0.82779 -1.27928 2.95229 -1.21705 2.95906 0.90745 -3.13727 1.02146 -1.03520 -0.97244 -3.09691 1.12963 1.06980 -1.05467 -3.11132 3.07271 -1.08800 0.94748 -1.06633 1.05615 3.09163 0.95156 3.07404 -1.17367 2.77873 -0.36292 -1.38873 1.75281 0.61365 -2.52800 -2.55738 0.61270 -0.39001 2.78007 1.61013 -1.50298 3.13680 -1.01546 1.00727 1.00113 3.13206 -1.12840 -1.02014 1.11079 3.13352 3.10729 -0.01668 -0.03423 3.12498 3.08274 -0.08849 -0.07749 3.03447 0.02771 -3.12309 -3.09498 0.03740 -3.13515 -1.00419 1.01673 1.01568 -3.13654 -1.11563 -1.00463 1.12634 -3.13593 -0.01005 3.13136 3.14022 -0.00156 -3.13067 0.01283 0.00180 -3.13789 -0.01754 3.13196 3.12423 -0.00946 0.00041 -3.14053 -3.14135 0.00089 -1.04287 -3.14045 1.04534 3.11257 1.01499 -1.08240 1.08486 -1.01273 -3.11012 -0.00088 3.14110 3.13876 -0.00244 0.00056 -3.14149 3.14148 -0.00057 -0.00033 -3.14147 3.14087 -0.00027 -0.00352 2.10096 -2.10792 3.13847 -1.04024 1.03407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000023 0.006244 0.000875 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.831587e-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 R46 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 12 12 12 13 13 14 14 15 15 15 17 17 18 18 19 19 20 20 20 21 22 22 22 9 16 11 16 5 6 7 23 8 24 25 9 26 27 11 28 29 12 30 31 10 11 13 15 32 33 14 17 16 18 20 34 35 19 36 21 37 21 22 38 39 40 41 42 43 44 1.3871 1.4638 1.2702 1.2425 1.5475 1.5446 1.5446 1.1106 1.5457 1.1111 1.1096 1.506 1.1116 1.1044 1.5314 1.1041 1.1119 1.5457 1.1089 1.1102 1.3914 1.4934 1.4753 1.5457 1.1102 1.1103 1.4366 1.4251 1.4651 1.4217 1.5439 1.1092 1.1091 1.4114 1.0918 1.3994 1.0948 1.4261 1.5164 1.1065 1.1054 1.1064 1.0962 1.1023 1.1064 1.1064 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 9 5 5 5 6 6 7 4 4 4 8 8 24 4 4 4 9 9 26 4 4 4 11 11 28 5 5 5 12 12 30 1 1 6 9 9 11 2 2 7 8 8 8 15 15 32 10 10 14 13 13 16 12 12 12 20 20 34 1 1 3 13 13 19 14 14 21 17 17 21 15 15 15 38 38 39 18 18 19 19 19 19 42 42 43 1 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 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 16 6 7 23 7 23 23 8 24 25 24 25 25 9 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 6 10 10 11 13 13 7 10 10 15 32 33 32 33 33 14 17 17 16 18 18 20 34 35 34 35 35 3 14 14 19 36 36 21 37 37 21 22 22 38 39 40 39 40 40 19 41 41 42 43 44 43 44 44 122.5958 112.4041 111.1848 108.3718 108.3996 108.0634 108.292 114.7633 109.0016 108.3646 109.3873 108.7574 106.2207 112.1955 109.5149 112.1063 108.6542 107.9975 106.1389 113.9798 111.7115 109.1183 107.2227 107.7353 106.7551 112.6691 110.1001 109.3982 108.7625 109.2872 106.4271 110.8687 122.6606 126.4707 117.2595 118.7436 123.9884 119.3065 123.0814 117.5907 113.3269 109.3576 109.2884 109.2114 109.1871 106.2234 118.7333 123.5211 117.7436 122.2039 120.5236 117.2725 112.9149 109.1967 109.1824 109.5221 109.5472 106.2583 116.164 115.0315 128.8037 121.7678 117.9942 120.2379 120.3934 118.1563 121.4502 119.2877 120.6546 120.0577 111.0308 111.4928 111.0014 107.7658 107.6058 107.7721 120.2838 120.0743 119.6419 111.6217 111.0637 111.0502 107.9889 107.9929 106.9307 -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 = -0.0001|-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 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 16 16 9 9 6 6 6 7 7 7 23 23 23 5 5 5 7 7 7 23 23 23 5 5 5 6 6 6 23 23 23 4 4 4 24 24 24 25 25 25 4 4 26 26 27 27 4 4 28 28 29 29 5 5 5 30 30 30 31 31 31 1 1 6 6 9 9 13 13 9 9 11 11 8 8 8 32 32 32 33 33 33 10 10 17 17 10 10 14 14 13 13 18 18 13 13 16 16 12 12 12 34 34 34 35 35 35 13 13 36 36 14 14 37 37 17 17 22 22 17 17 17 21 21 1 1 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 9 9 16 16 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 6 10 3 14 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 1 10 1 10 1 10 2 10 2 10 2 10 15 32 33 15 32 33 15 32 33 11 13 11 13 2 7 2 7 14 17 14 17 20 34 35 20 34 35 20 34 35 16 18 16 18 19 36 19 36 1 3 1 3 21 37 21 37 38 39 40 38 39 40 38 39 40 21 22 21 22 19 41 19 41 18 41 18 41 42 43 44 42 43 179.2444 -0.7518 -178.6176 1.6803 61.741 -61.3167 -176.5058 -176.5277 60.4145 -54.7745 -57.6199 179.3223 64.1332 170.735 49.9974 -67.5359 47.4313 -73.3063 169.1604 -69.7243 169.5381 52.0048 -179.7217 58.5485 -59.2544 -55.686 -177.4158 64.7812 61.3227 -60.4071 -178.2101 176.0693 -62.3277 54.2953 -61.08 60.5229 177.1459 54.5302 176.1332 -67.2438 159.1846 -20.8194 -79.5818 100.4142 35.1357 -144.8683 -146.5757 35.0536 -22.3974 159.2319 92.1858 -86.185 179.7494 -58.1561 57.7366 57.3907 179.4852 -64.6221 -58.4137 63.6808 179.5735 178.0401 -0.9424 -1.9554 179.0621 176.6599 -5.0357 -4.4161 173.8883 1.5779 -178.9528 -177.3312 2.1381 -179.5606 -57.4644 58.3213 58.2635 -179.6403 -63.8546 -57.4912 64.6049 -179.6093 -0.5874 179.4034 179.9125 -0.0967 -179.3687 0.7282 0.1055 -179.7976 -0.9766 179.3666 179.0324 -0.6245 0.0313 -179.9345 -179.9775 0.0567 -59.7335 -179.9142 59.9172 178.3533 58.1726 -61.9961 62.1796 -58.0011 -178.1698 -0.0477 179.9693 179.8532 -0.1298 0.0295 -179.9962 179.9941 -0.0316 -0.0218 -179.9962 179.9613 -0.0131 -0.1816 120.3924 -120.7515 179.8355 -59.5904 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.767556 0.000000 2.194984 6.357064 0.000000 3.652756 3.608080 5.831386 0.000000 4.863306 4.840040 7.040156 1.538893 0.000000 2.332245 4.180345 4.512644 1.541711 2.542781 0.000000 4.172019 2.361202 6.254901 1.535213 2.527316 2.509319 0.000000 5.251182 6.090059 7.292551 2.552936 1.534147 3.135476 3.894822 0.000000 1.349392 3.581872 3.447081 2.498477 3.856587 1.492248 2.832087 4.533482 0.000000 2.396454 2.384309 4.050477 2.915728 4.401892 2.555920 2.554852 5.337615 1.371581 0.000000 3.724112 1.213836 5.523459 2.556169 3.903537 2.969969 1.520653 5.101529 2.454963 1.479790 0.000000 6.678532 7.323849 8.695670 3.911662 2.533364 4.529120 5.049571 1.534682 5.979681 6.767262 6.403703 0.000000 2.828871 2.944888 3.664245 4.352188 5.852470 3.861132 3.914435 6.726253 2.438525 1.455597 2.567645 8.184461 0.000000 2.459157 4.353448 2.431845 5.141851 6.600807 4.278605 5.016155 7.264896 2.796359 2.467133 3.840613 8.746197 1.418720 0.000000 7.414164 8.589524 9.256249 5.089025 3.899585 5.506009 6.382358 2.536410 6.919866 7.833984 7.632929 1.535300 9.189559 9.600547 0.000000 1.462389 5.160515 1.197697 4.918236 6.238123 3.731591 5.181498 6.672437 2.455207 2.873905 4.352630 8.122917 2.504719 1.445224 8.834105 0.000000 4.237447 2.794144 4.852824 5.282398 6.766306 5.072686 4.526138 7.763573 3.746982 2.521527 3.015716 9.189371 1.408819 2.428715 10.267431 3.771419 0.000000 3.757289 5.307521 2.961016 6.533536 8.007836 5.694130 6.317881 8.664518 4.213953 3.773587 5.024194 10.154099 2.457851 1.417686 10.978594 2.452708 2.800120 0.000000 5.084268 4.110895 5.129003 6.622416 8.121565 6.290835 5.915389 9.063133 4.876971 3.790819 4.406916 10.514044 2.439178 2.804277 11.542087 4.248650 1.391299 2.420990 0.000000 8.850045 9.833366 10.695860 6.407767 5.066828 6.882000 7.579591 3.896283 8.332619 9.220652 8.922333 2.533472 10.607214 11.053982 1.526817 10.286175 11.658103 12.443598 12.958532 0.000000 4.888086 5.217611 4.337166 7.164426 8.673282 6.553236 6.695196 9.466020 5.065395 4.285159 5.253748 10.952469 2.830596 2.428979 11.866980 3.726821 2.434209 1.379554 1.419174 13.321265 0.000000 6.545118 4.731000 6.596709 7.728345 9.193900 7.578994 6.843832 10.218227 6.227558 5.028528 5.335909 11.634617 3.808098 4.295585 12.718391 5.739606 2.507104 3.776714 1.491408 14.106960 2.510321 0.000000 3.866291 3.723345 5.924110 1.119987 2.175812 2.172999 2.167276 2.714997 2.815362 3.118837 2.813056 4.148160 4.420048 5.192415 5.128816 5.022162 5.288144 6.528140 6.582949 6.519434 7.123574 7.657763 0.000000 5.031865 5.196785 7.177834 2.186487 1.106943 2.747510 2.844639 2.177180 4.090117 4.691961 4.242038 2.773010 6.130601 6.833771 4.198357 6.418264 7.069139 8.240162 8.413128 5.195358 8.934871 9.500300 3.099953 0.000000 5.769286 4.838258 7.957906 2.173218 1.109200 3.490681 2.665335 2.169859 4.644935 4.932259 4.123025 2.741974 6.366071 7.275216 4.175902 7.077906 7.101912 8.652562 8.484465 5.163489 9.183581 9.424448 2.578006 1.762123 0.000000 2.765013 4.670413 4.812944 2.200230 2.725929 1.113845 2.877667 3.422283 2.135442 3.139596 3.489018 4.579185 4.385371 4.742920 5.627963 4.128181 5.580437 6.127840 6.775119 6.878253 7.008888 8.057100 3.104572 2.461761 3.707949 0.000000 2.455800 5.142168 4.441931 2.198645 2.855032 1.113232 3.483967 2.859538 2.152026 3.388015 3.949191 4.262398 4.545967 4.711482 4.962734 3.893177 5.833919 6.085145 6.968752 6.401101 7.075078 8.314344 2.478967 3.161423 3.890238 1.759997 0.000000 5.207534 2.501487 7.272097 2.186370 2.771843 3.484735 1.110929 4.133977 3.865207 3.448163 2.150875 5.114758 4.698052 5.903780 6.482985 6.177700 5.079832 7.144750 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4.828382 6.631784 7.860044 9.339248 7.680294 6.971975 10.407611 6.313446 5.099359 5.451656 11.831621 3.865768 4.354254 12.961910 5.817705 2.544422 3.836012 1.516429 14.359242 2.549429 0.000000 3.939937 3.785503 6.111477 1.110616 2.170635 2.164080 2.167007 2.823754 2.842566 3.157142 2.825145 4.235919 4.484369 5.275978 5.287238 5.112379 5.370843 6.620712 6.691260 6.673964 7.225760 7.778698 0.000000 5.148337 5.199235 7.404831 2.179189 1.111055 2.818290 2.787827 2.182639 4.152039 4.739598 4.217865 2.826367 6.198091 6.926378 4.261271 6.529126 7.144089 8.335311 8.510586 5.286193 9.031543 9.602656 3.087611 0.000000 5.841875 4.934715 8.135210 2.169807 1.109620 3.511399 2.731653 2.173386 4.688270 5.001069 4.177799 2.764115 6.455174 7.365586 4.218015 7.160224 7.222049 8.750156 8.622848 5.225665 9.301318 9.582282 2.510209 1.776081 0.000000 2.800786 4.715631 4.957534 2.183747 2.737970 1.111605 2.853138 3.364224 2.138826 3.164809 3.479539 4.593824 4.424680 4.786306 5.624189 4.166915 5.642379 6.175425 6.855674 6.925514 7.073525 8.157384 3.081822 2.530594 3.747737 0.000000 2.457285 5.182954 4.566216 2.211232 2.911697 1.104392 3.483140 2.902725 2.124959 3.380756 3.934266 4.365918 4.540355 4.710261 5.075145 3.895059 5.848233 6.085836 6.999547 6.556742 7.090431 8.365285 2.478499 3.297897 3.912230 1.771394 0.000000 5.256789 2.515842 7.410332 2.206004 2.810877 3.487213 1.104109 4.249429 3.874675 3.460753 2.136684 5.223669 4.740356 5.959043 6.644594 6.237926 5.148553 7.210478 6.550577 7.742257 7.461291 7.319242 2.528463 3.148634 2.531003 3.859465 4.363678 0.000000 4.473760 2.940576 6.608587 2.178764 2.779694 2.771641 1.111923 4.248396 3.190372 3.041336 2.149159 5.250083 4.364803 5.400553 6.676341 5.504011 5.013972 6.697144 6.383916 7.785341 7.112829 7.324078 3.086386 2.553481 3.054130 2.667173 3.824049 1.778557 0.000000 4.761295 6.554703 6.798175 2.886287 2.190230 2.830527 4.316044 1.108916 4.279392 5.349058 5.389240 2.172886 6.684020 7.014396 2.798759 6.212520 7.885800 8.406594 9.140486 4.235834 9.361386 10.420900 3.216064 2.525614 3.096244 2.920065 2.336529 4.844489 4.501757 0.000000 5.409771 6.281129 7.489632 2.814395 2.182113 3.444111 4.230294 1.110160 4.711787 5.494900 5.287287 2.180629 6.829754 7.349525 2.815542 6.774417 7.866530 8.717133 9.151162 4.255093 9.522605 10.311785 2.577854 3.098455 2.551062 3.968573 3.056962 4.432293 4.769943 1.777198 0.000000 7.433002 7.439764 9.630093 4.233517 2.802161 5.150857 5.191489 2.181555 6.564383 7.201728 6.608006 1.110177 8.652103 9.353622 2.179676 8.858258 9.565200 10.761955 10.939084 2.804262 11.477302 11.983370 4.386437 3.165640 2.532429 5.251849 5.068382 5.058073 5.391450 3.090866 2.534135 0.000000 6.967287 7.656669 9.095966 4.270336 2.797798 4.753314 5.246858 2.180727 6.250977 7.078476 6.675377 1.110269 8.525016 9.081912 2.179429 8.427831 9.567211 10.501146 10.916534 2.797839 11.331617 12.062802 4.780106 2.594626 3.069442 4.502420 4.664136 5.407729 5.139887 2.531073 3.096237 1.775928 0.000000 7.128744 8.998143 8.943826 5.322499 4.245086 5.386941 6.699843 2.806306 6.810679 7.905660 7.886692 2.178743 9.222454 9.470764 1.109179 8.542347 10.430502 10.831821 11.673893 2.181401 11.846291 12.957119 5.495648 4.439760 4.752979 5.359583 4.763095 7.029081 6.829207 2.564832 3.134135 3.093777 2.536078 0.000000 7.593406 8.819968 9.496070 5.299220 4.251814 5.748070 6.661354 2.812772 7.107419 8.023719 7.835860 2.178533 9.348156 9.740496 1.109145 8.976483 10.436380 11.093988 11.703133 2.181700 11.994541 12.890981 5.164629 4.797822 4.427555 6.008634 5.168324 6.767609 7.023994 3.125486 2.589587 2.531052 3.093474 1.774637 0.000000 4.906935 2.100583 5.841716 5.226825 6.655854 5.289290 4.237172 7.815370 4.141473 2.765157 2.733251 9.181722 2.164140 3.433730 10.388824 4.696837 1.091781 3.914075 2.176241 11.733692 3.442745 2.758140 5.217258 6.932077 6.845663 5.794308 6.104671 4.565688 4.659709 7.938864 7.781203 9.283318 9.401032 10.467406 10.368805 0.000000 4.081760 6.443538 2.569684 7.321459 8.757401 6.294320 7.246338 9.290696 4.860671 4.670306 6.041072 10.798163 3.459779 2.165305 11.539380 2.631267 3.916804 1.094795 3.453129 13.037490 2.180761 4.728153 7.322894 8.971552 9.482009 6.672424 6.486000 8.118170 7.517341 8.818241 9.234825 11.356949 11.011223 11.148236 11.499330 5.008466 0.000000 9.527668 10.049131 11.575735 6.720305 5.307518 7.401168 7.783310 4.285621 8.862940 9.657851 9.183679 2.842087 11.085790 11.646103 2.198667 10.970493 12.079056 13.048128 13.428461 1.106479 13.868762 14.524880 6.809113 5.515877 5.150102 7.414605 7.076762 7.674786 7.923751 4.803574 4.480317 2.618244 3.158149 3.108337 2.548994 11.854555 13.537562 0.000000 9.607051 10.942361 11.451663 7.380100 6.089549 7.735148 8.634633 4.780043 9.185946 10.172054 9.946184 3.538377 11.538556 11.892092 2.203699 11.025649 12.664792 13.264087 13.953962 1.105426 14.221845 15.163779 7.463002 6.272949 6.220917 7.713938 7.193324 8.721390 8.765730 4.923681 4.943993 3.819375 3.815345 2.529271 2.528563 12.586310 13.619063 1.786809 0.000000 9.158871 10.207536 11.123583 6.739187 5.302853 7.122579 7.817261 4.281535 8.625219 9.559530 9.227898 2.843052 10.979353 11.419768 2.198265 10.615454 12.074125 12.824220 13.402892 1.106442 13.739766 14.584184 7.065187 5.206534 5.435236 6.895984 6.784210 7.908750 7.751529 4.456659 4.817423 3.169951 2.612385 2.546974 3.108214 11.941825 13.238219 1.785806 1.786850 0.000000 5.891524 6.315769 4.975642 8.360164 9.880158 7.693597 7.875318 10.676216 6.188483 5.430106 6.416493 12.185360 3.955691 3.442179 13.107731 4.631879 3.440543 2.167391 2.186714 14.588668 1.096212 2.751399 8.298063 10.121976 10.394147 8.128138 8.124557 8.527266 8.185969 10.414927 10.579064 12.564878 12.414781 12.880514 13.034245 4.348909 2.520022 14.944126 15.268936 14.809160 0.000000 6.920592 4.278736 7.265595 7.618330 9.039049 7.645788 6.587862 10.198431 6.395507 5.073153 5.115269 11.563181 4.072820 4.872893 12.763798 6.324131 2.648986 4.628134 2.178608 14.111027 3.472195 1.102254 7.538033 9.305970 9.164852 8.125793 8.411407 6.788461 6.949660 10.321779 10.110525 11.621615 11.790546 12.847293 12.699602 2.400850 5.607114 14.200273 14.958766 14.333717 3.823237 0.000000 7.170627 5.560989 7.018003 8.489174 9.994001 8.324757 7.702460 10.981935 6.943979 5.778566 6.178243 12.432437 4.514237 4.860827 13.500160 6.291672 3.277957 4.186743 2.174793 14.924708 2.864905 1.106411 8.281455 10.348672 10.218729 8.896929 8.920482 8.011751 8.160752 11.003754 10.786722 12.569053 12.741814 13.502370 13.347793 3.528259 4.964091 15.078222 15.691094 15.216158 2.801703 1.786723 0.000000 7.177425 5.552621 7.015163 8.598706 10.052362 8.331129 7.653620 11.158988 6.947930 5.776412 6.159987 12.567381 4.515321 4.860960 13.723704 6.292038 3.279863 4.185367 2.174614 15.107366 2.862518 1.106400 8.620489 10.218085 10.330672 8.694789 9.048838 8.042200 7.873358 11.124476 11.140081 12.752527 12.723886 13.680073 13.714205 3.532659 4.961914 15.302387 15.927066 15.271877 2.797453 1.786760 1.777988 0.000000 0.6275222 0.1086700 0.0940814 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= 246 246 247 247 247 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 15576 NPrTT= 79134 LenC2= 12529 LenP2D= 39168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -961.141108580969 -960.645649607562 0.495458973407 -961.205254064328 -0.559604456766 -961.387252948704 -0.181998884375 -961.591797577707 -0.204544629003 -961.645160068124 -0.053362490417 -961.651502029989 -0.006341961865 -961.652743675493 -0.001241645504 -961.652936506181 -0.000192830687 -961.652958446341 -0.000021940160 -961.652961839983 -0.000003393643 -961.652934941149 0.000026898834 -961.652939336005 -0.000004394855 -961.652937929634 0.000001406371 -961.652939699609 -0.000001769975 -961.652939709244 -0.000000009635 -961.652939710129 -0.000000000885 -961.652939710230 -0.000000000101 -961.652939710233 -0.000000000003 -961.652939710 19 9.579148702443e+02 -5.659726538213e+03 2.030199548968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28634760e-01 -7.79961358e-01 3.77940374e-03 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001890317 0.004237942 0.000046849 0.045630058 -0.067199257 -0.014196518 0.029039758 0.071951922 0.000589172 -0.002953737 -0.001979536 0.004182940 0.001484796 -0.001710594 -0.005832369 -0.011175439 -0.001124466 -0.002412735 -0.007566252 -0.005173571 -0.000734502 -0.001525740 -0.002682767 0.003521952 -0.019408788 -0.002064259 0.002481328 0.006452599 -0.010603869 -0.002534781 -0.046291922 0.051688218 0.013935682 0.000842671 0.004643187 -0.003459477 -0.006690475 0.001058901 0.000277995 0.010028447 0.003778072 -0.001085556 -0.001046161 0.000155781 -0.000107123 -0.021551399 -0.042497721 0.000667158 -0.003225964 -0.014848823 -0.000209678 -0.004854114 0.015777867 0.001600308 0.007701893 0.002811654 -0.000595608 -0.005249470 0.003355412 -0.002198198 0.005303230 -0.006273355 -0.001103448 0.006810054 -0.011877219 -0.001648798 -0.000443593 0.000018821 0.005874573 0.001346503 0.001523551 0.002066457 -0.000176463 -0.000070974 -0.001792764 0.000887662 -0.003175262 -0.001012482 0.006877692 -0.002780539 0.000674269 0.003848431 0.002722648 -0.000407833 -0.000420740 0.003453526 0.001447355 -0.001303208 0.001020652 0.001170215 -0.000029998 -0.001413390 -0.001013965 0.000056431 -0.001373227 -0.001597066 0.000254490 0.001331717 0.001690150 0.000895289 0.000376762 0.001069744 0.000759727 -0.001058293 -0.000644198 0.001487032 0.006226212 0.000037767 -0.000910311 0.001321160 0.000220713 -0.001053637 -0.006468590 -0.001887056 -0.004735128 0.003918904 -0.002798313 -0.000095460 0.000763565 0.006738654 0.005281920 0.001218796 -0.000645147 -0.002534752 -0.001056016 0.000287251 0.002826977 0.001189212 -0.003091496 0.003536773 0.000887245 0.002428577 0.071951922 0.013049543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.669632917267 -961.669657133034 -0.000024215767 -961.669655241061 0.000001891973 -961.669657439135 -0.000002198074 -961.669657454056 -0.000000014921 -961.669657475961 -0.000000021905 -961.669657476592 -0.000000000632 -961.669657476675 -0.000000000083 -961.669657476668 0.000000000007 -961.669657477 9 9.568241315805e+02 -5.613759275571e+03 2.007836429909e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230894 IEndB= 230894 NGot= 402653184 MDV= 402508891 LenX= 402508891 LenY= 402438754 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.835105 -18.768566 -18.756405 -10.040005 -10.005718 -9.997705 -9.946569 -9.938722 -9.937819 -9.934521 -9.925694 -9.925258 -9.923797 -9.918538 -9.911535 -9.908703 -9.904377 -9.900649 -9.898382 -9.893837 -9.893164 -9.883065 -1.027748 -0.960680 -0.951417 -0.805813 -0.785462 -0.745091 -0.730548 -0.717377 -0.696648 -0.680939 -0.664973 -0.650359 -0.620212 -0.601442 -0.572201 -0.567112 -0.554997 -0.524394 -0.519823 -0.509084 -0.504283 -0.466407 -0.449439 -0.439899 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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0.27889 0.51119 0.27081 0.51089 0.27866 0.51485 0.24393 0.51057 0.24838 0.50658 0.25993 0.50661 0.26008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.242994 -0.241962 -0.190773 -0.027334 -0.428596 -0.562977 -0.569291 -0.389630 0.203076 -0.011781 0.078764 -0.354166 0.343206 0.061106 -0.358691 0.045101 -0.587831 -0.370169 0.470203 -0.695685 -0.361878 -0.815824 0.237760 0.197663 0.207209 0.248539 0.270432 0.253169 0.239994 0.208647 0.195076 0.189576 0.189989 0.196715 0.196474 0.317821 0.271250 0.210272 0.218002 0.210454 0.241222 0.241058 0.233488 0.233311 0.00000 -4.98657709e-01 -8.00373649e-01 -5.33079466e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2675 -2.0343 -0.0135 2.3969 -104.6821 -153.8238 -130.1756 -3.7629 -2.5578 -0.8733 24.8784 -24.2633 -0.6151 -3.7629 -2.5578 -0.8733 198.6359 -31.0973 -1.0542 -5.4307 -16.1432 -17.1171 11.7584 1.8401 -9.1185 -1.3809 -12148.1736 -2369.2925 -264.5320 -13.8994 -67.7881 4.8621 -13.7164 -31.0078 -1.0368 -2451.8415 -2225.9891 -379.2642 13.5604 -17.9321 24.3710 0 -961.6696575 8.995E-9 5.405E-5 18.4964751,-18.0391529,-0.4573222,-2.7976166,-1.9016817,-0.6493123 C01 [X(C19H22O3)] -0.4986577 -0.8003736 -0.0053308 @ -0.000201036 0.000015387 -0.000011522 0.000115155 -0.000133590 -0.000040376 -0.000019514 0.000161918 -0.000082346 0.000047911 0.000000183 0.000014500 -0.000008002 -0.000029656 0.000013568 -0.000092338 0.000012664 0.000000351 -0.000078132 -0.000059792 0.000006058 -0.000013070 0.000035504 -0.000005485 0.000091332 0.000024656 -0.000026960 0.000105858 -0.000031038 -0.000004367 -0.000150471 0.000171734 0.000028788 0.000004866 -0.000007970 0.000003413 -0.000089711 0.000017788 0.000000337 0.000012241 -0.000019489 -0.000060306 0.000015701 0.000021004 -0.000016816 0.000220685 -0.000223556 0.000194219 0.000016170 0.000023483 0.000012087 0.000001258 0.000025241 -0.000010359 -0.000009462 0.000059202 0.000007958 -0.000047148 0.000000343 -0.000004318 -0.000028725 -0.000030946 0.000010060 0.000039961 -0.000104336 -0.000009608 -0.000007064 0.000001250 -0.000005167 0.000004361 -0.000002555 -0.000005726 0.000000278 0.000013533 -0.000008624 0.000010777 -0.000019663 0.000006328 0.000017513 -0.000011031 -0.000013589 0.000027104 0.000020490 -0.000008053 0.000028968 0.000034326 0.000003571 -0.000002222 -0.000003114 -0.000004101 0.000006359 -0.000010134 0.000001968 -0.000006001 0.000000479 -0.000000714 0.000003296 0.000000237 0.000001360 -0.000002463 -0.000003417 0.000006692 0.000001500 -0.000001215 0.000005099 -0.000012447 -0.000014209 -0.000010079 -0.000010539 -0.000000885 0.000003595 0.000012131 0.000002710 0.000001003 0.000016268 -0.000000601 0.000004910 0.000006870 -0.000007140 0.000000320 -0.000001434 0.000006148 0.000004291 -0.000014728 0.000029587 0.000002520 -0.000004951 0.000015257 0.000005691 -0.000007108 0.000021211 -0.000010171 276.20149999999984 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000293176 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21869.inp" -scrdir="/scratch/" chk=000293176-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000293176 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000233 0.000056 0.117509 0.026044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.985230e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1687.4290471181 264 616 264 80 80 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 44 44 44 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 0 276.20149999999984 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857229 0.000000 2.300046 6.505831 0.000000 3.723640 3.682458 6.008663 0.000000 4.944336 4.920138 7.230631 1.547510 0.000000 2.383305 4.239876 4.672354 1.544644 2.569595 0.000000 4.221061 2.421275 6.395887 1.544557 2.551076 2.505533 0.000000 5.312781 6.234185 7.468803 2.605375 1.545731 3.140120 3.957194 0.000000 1.387053 3.642254 3.581328 2.532085 3.903501 1.505986 2.844827 4.579998 0.000000 2.437846 2.431954 4.161800 2.968558 4.467628 2.587516 2.587262 5.427398 1.391435 0.000000 3.768251 1.270155 5.647367 2.579410 3.938228 2.973233 1.531377 5.181900 2.463733 1.493433 0.000000 6.780079 7.461499 8.911504 3.973666 2.572944 4.582355 5.119273 1.545679 6.058440 6.875059 6.489046 0.000000 2.852299 3.016950 3.718208 4.425016 5.937000 3.905016 3.975619 6.833552 2.467204 1.475338 2.621141 8.309522 0.000000 2.470614 4.443274 2.443684 5.223815 6.691625 4.330698 5.082779 7.364011 2.835591 2.505673 3.904072 8.869751 1.436636 0.000000 7.520422 8.781206 9.475605 5.186915 3.959726 5.567193 6.486616 2.582711 7.016169 7.972560 7.759961 1.545697 9.345665 9.746437 0.000000 1.463778 5.264215 1.242458 4.999678 6.325555 3.785081 5.244979 6.748397 2.500816 2.927202 4.417366 8.231940 2.540441 1.465088 8.952419 0.000000 4.276627 2.876339 4.891123 5.377904 6.875518 5.136427 4.617951 7.907456 3.793649 2.555328 3.097942 9.344973 1.425096 2.449685 10.461699 3.814972 0.000000 3.767246 5.405361 2.910166 6.621993 8.104218 5.749818 6.394664 8.770795 4.257100 3.816640 5.100110 10.282960 2.481865 1.421651 11.131092 2.465034 2.822325 0.000000 5.134923 4.209499 5.143212 6.738645 8.250280 6.374287 6.026273 9.225466 4.944423 3.847345 4.508947 10.688639 2.478068 2.837842 11.755680 4.301592 1.411395 2.450487 0.000000 8.992502 10.022862 10.953364 6.518658 5.147991 6.978880 7.692722 3.960439 8.456773 9.376669 9.056506 2.575127 10.781145 11.224073 1.543925 10.436681 11.864955 12.619321 13.185366 0.000000 4.918441 5.314268 4.308532 7.267212 8.786052 6.623211 6.788691 9.601402 5.121145 4.333936 5.342333 11.104981 2.859490 2.447977 12.051750 3.760634 2.448471 1.399425 1.426081 13.524078 0.000000 6.619620 4.828383 6.631783 7.860044 9.339248 7.680293 6.971975 10.407612 6.313446 5.099359 5.451656 11.831621 3.865768 4.354254 12.961910 5.817705 2.544421 3.836012 1.516428 14.359242 2.549428 0.000000 3.939937 3.785503 6.111476 1.110615 2.170634 2.164079 2.167007 2.823755 2.842565 3.157142 2.825145 4.235920 4.484368 5.275977 5.287239 5.112377 5.370843 6.620711 6.691260 6.673964 7.225760 7.778698 0.000000 5.148337 5.199235 7.404832 2.179190 1.111056 2.818290 2.787827 2.182640 4.152038 4.739598 4.217865 2.826368 6.198091 6.926378 4.261271 6.529126 7.144090 8.335311 8.510586 5.286194 9.031543 9.602656 3.087611 0.000000 5.841876 4.934715 8.135210 2.169807 1.109620 3.511399 2.731653 2.173387 4.688270 5.001069 4.177799 2.764115 6.455174 7.365587 4.218015 7.160224 7.222050 8.750157 8.622849 5.225666 9.301318 9.582283 2.510210 1.776082 0.000000 2.800787 4.715631 4.957534 2.183747 2.737970 1.111605 2.853137 3.364224 2.138825 3.164808 3.479538 4.593824 4.424680 4.786305 5.624190 4.166914 5.642379 6.175425 6.855674 6.925514 7.073525 8.157384 3.081821 2.530594 3.747737 0.000000 2.457285 5.182954 4.566216 2.211233 2.911697 1.104392 3.483140 2.902726 2.124958 3.380756 3.934266 4.365919 4.540354 4.710261 5.075146 3.895058 5.848233 6.085836 6.999548 6.556742 7.090431 8.365285 2.478498 3.297898 3.912231 1.771394 0.000000 5.256790 2.515842 7.410332 2.206004 2.810877 3.487212 1.104109 4.249430 3.874675 3.460752 2.136684 5.223669 4.740355 5.959043 6.644594 6.237925 5.148553 7.210478 6.550577 7.742257 7.461291 7.319242 2.528463 3.148633 2.531003 3.859464 4.363678 0.000000 4.473760 2.940575 6.608588 2.178764 2.779694 2.771641 1.111923 4.248397 3.190372 3.041335 2.149159 5.250084 4.364802 5.400553 6.676342 5.504011 5.013972 6.697144 6.383916 7.785342 7.112829 7.324078 3.086386 2.553482 3.054131 2.667173 3.824050 1.778557 0.000000 4.761295 6.554704 6.798176 2.886288 2.190231 2.830528 4.316045 1.108916 4.279392 5.349058 5.389240 2.172886 6.684021 7.014397 2.798759 6.212519 7.885801 8.406595 9.140487 4.235834 9.361387 10.420901 3.216065 2.525614 3.096244 2.920065 2.336530 4.844489 4.501757 0.000000 5.409771 6.281130 7.489633 2.814395 2.182113 3.444111 4.230294 1.110159 4.711787 5.494900 5.287287 2.180629 6.829754 7.349525 2.815542 6.774417 7.866530 8.717133 9.151163 4.255093 9.522605 10.311786 2.577854 3.098455 2.551062 3.968573 3.056962 4.432293 4.769943 1.777198 0.000000 7.433002 7.439763 9.630093 4.233517 2.802161 5.150857 5.191489 2.181554 6.564383 7.201727 6.608005 1.110176 8.652102 9.353621 2.179676 8.858257 9.565200 10.761955 10.939084 2.804263 11.477302 11.983370 4.386437 3.165640 2.532429 5.251848 5.068382 5.058073 5.391451 3.090866 2.534134 0.000000 6.967288 7.656670 9.095967 4.270337 2.797799 4.753315 5.246859 2.180727 6.250977 7.078476 6.675377 1.110269 8.525016 9.081913 2.179429 8.427831 9.567212 10.501146 10.916535 2.797838 11.331618 12.062802 4.780107 2.594626 3.069442 4.502421 4.664137 5.407729 5.139888 2.531073 3.096237 1.775929 0.000000 7.128744 8.998143 8.943827 5.322499 4.245086 5.386941 6.699842 2.806305 6.810678 7.905659 7.886692 2.178743 9.222453 9.470764 1.109179 8.542347 10.430502 10.831821 11.673894 2.181400 11.846292 12.957119 5.495648 4.439760 4.752979 5.359583 4.763095 7.029080 6.829207 2.564832 3.134135 3.093776 2.536078 0.000000 7.593407 8.819968 9.496070 5.299221 4.251814 5.748070 6.661354 2.812772 7.107418 8.023719 7.835860 2.178533 9.348156 9.740496 1.109144 8.976482 10.436381 11.093988 11.703134 2.181700 11.994542 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14.524880 6.809113 5.515877 5.150102 7.414605 7.076762 7.674786 7.923751 4.803574 4.480316 2.618244 3.158148 3.108337 2.548994 11.854556 13.537562 0.000000 9.607051 10.942361 11.451663 7.380100 6.089549 7.735148 8.634632 4.780042 9.185945 10.172053 9.946183 3.538376 11.538555 11.892092 2.203698 11.025648 12.664792 13.264087 13.953962 1.105426 14.221845 15.163778 7.463002 6.272948 6.220916 7.713937 7.193324 8.721389 8.765729 4.923680 4.943992 3.819375 3.815345 2.529271 2.528562 12.586310 13.619063 1.786808 0.000000 9.158871 10.207536 11.123583 6.739187 5.302854 7.122579 7.817261 4.281534 8.625219 9.559530 9.227898 2.843052 10.979353 11.419768 2.198265 10.615454 12.074125 12.824220 13.402892 1.106441 13.739767 14.584184 7.065187 5.206535 5.435236 6.895984 6.784210 7.908749 7.751529 4.456658 4.817422 3.169952 2.612385 2.546973 3.108213 11.941825 13.238219 1.785806 1.786849 0.000000 5.891524 6.315769 4.975642 8.360164 9.880158 7.693597 7.875319 10.676216 6.188484 5.430106 6.416493 12.185360 3.955692 3.442179 13.107732 4.631880 3.440543 2.167391 2.186714 14.588668 1.096212 2.751398 8.298063 10.121976 10.394147 8.128139 8.124557 8.527266 8.185970 10.414928 10.579064 12.564878 12.414781 12.880514 13.034245 4.348908 2.520022 14.944126 15.268936 14.809160 0.000000 6.920592 4.278737 7.265595 7.618330 9.039049 7.645788 6.587862 10.198432 6.395508 5.073153 5.115270 11.563181 4.072821 4.872893 12.763798 6.324131 2.648986 4.628134 2.178608 14.111027 3.472196 1.102254 7.538033 9.305970 9.164853 8.125793 8.411407 6.788461 6.949660 10.321779 10.110525 11.621615 11.790547 12.847293 12.699603 2.400850 5.607114 14.200274 14.958766 14.333717 3.823237 0.000000 7.170627 5.560988 7.018003 8.489173 9.994000 8.324756 7.702460 10.981935 6.943979 5.778566 6.178242 12.432437 4.514237 4.860827 13.500160 6.291673 3.277956 4.186743 2.174792 14.924707 2.864905 1.106411 8.281455 10.348671 10.218729 8.896928 8.920482 8.011751 8.160751 11.003754 10.786722 12.569052 12.741814 13.502370 13.347793 3.528258 4.964090 15.078222 15.691093 15.216158 2.801703 1.786723 0.000000 7.177425 5.552621 7.015162 8.598706 10.052362 8.331129 7.653621 11.158989 6.947930 5.776412 6.159987 12.567381 4.515322 4.860959 13.723705 6.292038 3.279863 4.185366 2.174614 15.107366 2.862517 1.106400 8.620489 10.218085 10.330672 8.694789 9.048838 8.042200 7.873358 11.124476 11.140082 12.752527 12.723887 13.680073 13.714206 3.532659 4.961913 15.302387 15.927065 15.271877 2.797452 1.786760 1.777987 0.000000 C19H22O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:20,22,15,12,8,5,21,18,17,7,6,19,4,14,13,11,9,10,16,2,3,1/CRV:7.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:44OO1O1CCCCCC3C3C3CC3C3CC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s9;s2s7s10;s8;s10;s13;s12;s1s3s14;s13;s14;s17;s15;s18s19;s19;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s12;s15;s15;s17;s18;s20;s20;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6275222 0.1086700 0.0940814 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= 15576 NPrTT= 79134 LenC2= 12529 LenP2D= 39168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 4.57D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 246 246 246 246 246 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -961.162672165472 -960.496924989009 0.665747176463 -961.256662976424 -0.759737987414 -961.627542292377 -0.370879315953 -961.620673624985 0.006868667391 -961.659170663063 -0.038497038077 -961.668875093270 -0.009704430207 -961.669347813430 -0.000472720159 -961.669408791185 -0.000060977755 -961.669419682565 -0.000010891380 -961.669646863403 -0.000227180839 -961.669650813928 -0.000003950524 -961.669648438484 0.000002375444 -961.669651389945 -0.000002951461 -961.669651545525 -0.000000155580 -961.669651551772 -0.000000006247 -961.669651551875 -0.000000000103 -961.669651551935 -0.000000000060 -961.669651551933 0.000000000002 -961.669651552 19 9.568241633980e+02 -5.613759351299e+03 2.007836489231e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231334 IEndB= 231334 NGot= 402653184 MDV= 402508451 LenX= 402508451 LenY= 402438314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652476 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 6.49D+02 1.65D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.52D+02 2.82D+00. 132 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.13D+00 1.91D-01. 132 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 6.24D-04 2.10D-03. 79 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.58D-08 2.11D-05. 12 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.69D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 2.46D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 621 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.060 8.404 232.972 -13.875 -2.238 123.961 484.807 49.567 549.805 -34.777 -18.094 213.949 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5440.900S 2018-04-24T04:52:58.000+02:00 -18.83511 -18.76856 -18.75640 -10.04000 -10.00572 -9.99770 -9.94657 -9.93872 -9.93782 -9.93452 -9.92569 -9.92526 -9.92380 -9.91854 -9.91153 -9.90870 -9.90438 -9.90065 -9.89838 -9.89384 -9.89316 -9.88307 -1.02775 -0.96068 -0.95142 -0.80581 -0.78546 -0.74509 -0.73055 -0.71738 -0.69665 -0.68094 -0.66497 -0.65036 -0.62021 -0.60144 -0.57220 -0.56711 -0.55500 -0.52439 -0.51982 -0.50908 -0.50428 -0.46641 -0.44944 -0.43990 -0.43067 -0.41949 -0.41812 -0.41432 -0.39897 -0.39420 -0.39044 -0.38630 -0.38375 -0.38084 -0.37147 -0.36836 -0.36281 -0.35806 -0.35139 -0.34157 -0.33670 -0.33509 -0.33137 -0.32493 -0.31572 -0.31154 -0.30786 -0.30666 -0.29891 -0.29242 -0.28791 -0.28051 -0.27744 -0.26706 -0.24118 -0.23654 -0.21533 -0.20347 -0.09989 -0.09344 -0.05942 -0.00420 0.02093 0.05238 0.07065 0.07806 0.08720 0.09327 0.09504 0.09748 0.10306 0.11007 0.11334 0.12034 0.12938 0.13216 0.13349 0.13877 0.14195 0.14720 0.14976 0.15360 0.15567 0.15971 0.16343 0.16996 0.17334 0.17397 0.17715 0.18607 0.18809 0.19235 0.20550 0.21070 0.21280 0.21501 0.21711 0.22437 0.22742 0.23106 0.23660 0.24387 0.24689 0.24868 0.25148 0.25974 0.26049 0.26461 0.26962 0.27644 0.28554 0.29329 0.29543 0.30244 0.30785 0.30935 0.31444 0.32075 0.32283 0.32719 0.34186 0.34260 0.35367 0.35564 0.35871 0.36299 0.37030 0.37241 0.38265 0.38848 0.39187 0.39841 0.39921 0.40276 0.41680 0.42149 0.42285 0.42933 0.44153 0.45119 0.45840 0.46567 0.47143 0.48038 0.48270 0.49308 0.49578 0.50915 0.51843 0.52566 0.52732 0.53866 0.54450 0.56670 0.57587 0.59132 0.60149 0.62288 0.62578 0.64296 0.65821 0.67006 0.69987 0.71631 0.72690 0.75175 0.76386 0.78226 0.81188 0.82594 0.83793 0.84285 0.85327 0.85591 0.86862 0.88701 0.88989 0.91013 0.93036 0.94187 0.94972 0.95245 0.97198 0.98511 0.98617 0.99487 1.00568 1.01126 1.03026 1.05655 1.06038 1.06812 1.07804 1.08542 1.08876 1.10128 1.10959 1.11583 1.12023 1.15177 1.16207 1.17023 1.17761 1.18044 1.19226 1.20956 1.21798 1.24056 1.25428 1.27721 1.28507 1.33980 1.37299 1.40858 1.43412 1.46750 1.55232 1.67438 1.72133 1.78800 22.29543 22.46037 22.49226 22.51526 22.55681 22.56662 22.57702 22.58952 22.61112 22.63036 22.64374 22.66577 22.66829 22.67778 22.68507 22.69508 22.71384 22.75514 22.78803 41.50819 41.54611 41.56963 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243010 -0.241964 -0.190776 -0.027281 -0.428622 -0.562977 -0.569304 -0.389662 0.203105 -0.011798 0.078772 -0.354182 0.343196 0.061142 -0.358697 0.045118 -0.587845 -0.370178 0.470196 -0.695685 -0.361873 -0.815824 0.237744 0.197668 0.207216 0.248529 0.270428 0.253169 0.239992 0.208656 0.195086 0.189582 0.189997 0.196719 0.196480 0.317825 0.271252 0.210273 0.218002 0.210456 0.241220 0.241056 0.233488 0.233311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C -0.243010 -0.241964 -0.190776 0.210463 -0.023738 -0.044020 -0.076144 0.014079 0.203105 -0.011798 0.078772 0.025398 0.343196 0.061142 0.034502 0.045118 -0.270020 -0.098927 0.470196 -0.056954 -0.120653 -0.107969 0.00000 4.86780598e-01 -8.07680528e-01 -1.04963986e-03 3.14060263e+02 8.40436161e+00 2.32972282e+02 -1.38751472e+01 -2.23826017e+00 1.23961379e+02 -13.0810 -0.0011 -0.0004 0.0003 4.9565 10.3023 14.7152 27.9338 37.9620 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5855 27.4800 37.9250 38.6180 54.6742 66.9197 89.6870 97.4517 118.6506 127.5842 145.4574 148.9930 179.1688 192.1626 232.5280 234.1196 271.0509 275.2057 311.8712 321.1353 327.6290 369.0127 379.2748 410.7832 438.7949 446.6628 454.6818 483.1492 521.5527 535.9637 550.1307 592.3654 624.9934 642.2539 667.5625 679.2394 690.9688 717.4537 724.0453 749.6367 780.5512 818.6752 835.4571 848.5830 863.3039 882.9127 895.0707 921.1895 939.7302 954.4377 964.8072 993.3137 994.5626 1008.9721 1011.5510 1030.0479 1045.6214 1054.0501 1072.7093 1077.4169 1097.7997 1115.9995 1121.5234 1139.0579 1146.3063 1170.6724 1179.6054 1195.7982 1228.0020 1231.9161 1234.0944 1244.3633 1269.6798 1271.9086 1284.7962 1289.8289 1294.8589 1300.8007 1310.2528 1334.1582 1342.8535 1352.4605 1356.9606 1365.1256 1388.3605 1393.1304 1399.0991 1412.0935 1436.8095 1448.0400 1460.6171 1462.8678 1470.1595 1470.7056 1473.1407 1477.7923 1479.6243 1486.9897 1487.3187 1553.8075 1570.7691 1584.7275 1618.5655 1687.2341 2950.2599 2951.0641 2952.5113 2956.3267 2959.6886 2968.7651 2972.3468 2975.2923 2979.3364 2989.4120 3001.9137 3020.0055 3038.5408 3054.5950 3056.1516 3062.9240 3068.7233 3072.6614 3095.8271 3131.4396 3162.3228 3177.9740 2.4967 2.9290 3.1361 1.0553 4.7841 3.2340 3.2046 4.2554 2.3322 2.3894 3.7090 3.7672 4.0012 3.1567 2.3556 1.4186 4.4630 5.3512 4.2413 4.3227 6.2354 4.3515 3.9522 2.0497 4.1730 3.1887 4.5477 4.8446 4.1859 4.2463 4.6532 4.7926 5.8742 4.6299 4.7412 5.5638 5.3444 6.3169 1.0731 1.1692 4.3602 2.2687 1.9463 1.4136 1.6073 2.7977 2.2259 3.4147 1.5609 1.3242 2.8827 1.3587 2.1146 2.3773 1.8640 3.3648 2.9243 1.5834 2.2564 2.1905 2.1650 2.0302 1.9364 1.4635 2.0952 3.1397 1.8144 1.5749 2.7159 1.7421 1.6287 1.5359 1.3017 1.3004 1.4544 1.0606 1.2319 1.3925 1.4349 1.4848 2.1310 1.6046 1.6355 2.2206 1.2157 5.2185 1.3709 3.2004 1.0991 1.1183 1.0748 1.0722 1.0460 1.0746 1.2430 1.0425 1.0771 2.4534 1.1216 6.5866 8.9301 7.7538 6.5654 12.7541 1.0649 1.0656 1.0592 1.0665 1.0602 1.0596 1.0364 1.0780 1.0380 1.0971 1.1001 1.1031 1.1043 1.0910 1.0970 1.0938 1.1008 1.0992 1.0987 1.0890 1.0961 1.0928 0.0002 0.0013 0.0027 0.0009 0.0084 0.0085 0.0152 0.0238 0.0193 0.0229 0.0462 0.0493 0.0757 0.0687 0.0750 0.0458 0.1932 0.2388 0.2430 0.2627 0.3943 0.3491 0.3350 0.2038 0.4734 0.3748 0.5539 0.6663 0.6709 0.7187 0.8297 0.9908 1.3519 1.1252 1.2449 1.5124 1.5034 1.9158 0.3315 0.3871 1.5651 0.8959 0.8004 0.5997 0.7058 1.2849 1.0507 1.7073 0.8122 0.7107 1.5810 0.7899 1.2324 1.4259 1.1238 2.1034 1.8837 1.0365 1.5298 1.4982 1.5373 1.4898 1.4350 1.1187 1.6221 2.5352 1.4875 1.3268 2.4131 1.5577 1.4615 1.4013 1.2364 1.2395 1.4145 1.0396 1.2169 1.3883 1.4514 1.5572 2.2641 1.7293 1.7743 2.4382 1.3806 5.9673 1.5811 3.7599 1.3369 1.3816 1.3510 1.3519 1.3320 1.3695 1.5893 1.3414 1.3893 3.1962 1.4618 9.3693 12.9817 11.4730 10.1337 21.3920 5.4611 5.4677 5.4400 5.4920 5.4717 5.5022 5.3946 5.6226 5.4284 5.7766 5.8411 5.9276 6.0072 5.9977 6.0370 6.0461 6.1076 6.1146 6.2042 6.2917 6.4583 6.5027 0.0531 1.4562 0.1166 0.5872 4.1538 0.2071 0.8011 1.3645 0.1126 0.0129 0.7380 0.9438 0.3355 1.4317 0.1769 0.0624 2.8013 5.9128 2.2595 2.2476 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