Gaussian 09 GINC-KIMIK2029 CBGUSER 000263313 EM64L-G09RevD.01 6-Mar-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:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3513.inp" -scrdir="/scratch/" chk=000263313.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 000263313 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 22 12 13 19 22 5 6 7 23 8 9 24 12 25 26 13 27 28 10 14 11 15 12 16 13 17 18 29 20 30 19 31 21 32 19 33 21 34 35 36 37 38 1.2125 1.2136 1.3772 1.4479 1.5523 1.5309 1.5337 1.1203 1.5137 1.5134 1.1249 1.513 1.1119 1.1119 1.5123 1.114 1.1099 1.413 1.3992 1.406 1.403 1.4978 1.3934 1.4924 1.4042 1.3989 1.0919 1.3972 1.0889 1.4098 1.0946 1.3954 1.0952 1.3986 1.0861 1.3992 1.0905 1.0887 1.0936 1.0935 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 25 4 4 4 13 13 27 5 5 10 5 5 11 8 8 12 9 9 13 1 1 6 2 2 7 8 8 18 9 9 20 10 10 19 11 11 21 14 14 19 3 3 16 15 15 21 17 17 20 3 3 3 36 36 37 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 23 7 23 23 8 9 24 9 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 14 14 11 15 15 12 16 16 13 17 17 6 10 10 7 11 11 18 29 29 20 30 30 19 31 31 21 32 32 19 33 33 16 18 18 21 34 34 20 35 35 36 37 38 37 38 38 117.7408 109.9972 110.391 108.1018 111.6673 108.2395 108.3363 111.1899 108.9802 107.8502 113.1554 106.6943 108.7936 114.2606 110.3529 110.6426 107.9631 108.8974 104.2087 113.1454 110.6983 110.9109 107.8487 109.3639 104.4722 119.3908 121.5868 118.9989 120.5826 119.9263 119.4877 121.8237 120.6665 117.5084 121.6533 119.9038 118.4404 120.3649 121.8677 117.7638 120.7319 121.7459 117.5219 121.3065 120.2537 118.4387 120.2014 120.0879 119.7107 119.0651 120.8458 120.0891 120.3469 118.9136 120.7395 118.7566 119.709 121.5343 112.7474 126.0465 121.2061 120.3601 119.7719 119.868 119.6938 120.1135 120.1925 110.4292 110.4105 101.5932 112.1201 110.8934 110.9239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 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 9 9 24 24 4 4 8 8 24 24 4 4 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 8 8 16 16 8 8 12 12 9 9 17 17 9 9 13 13 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 15 15 34 34 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 22 22 22 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 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 21 16 18 36 37 38 8 9 24 8 9 24 8 9 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 10 14 10 14 10 14 11 15 11 15 11 15 1 10 1 10 1 10 2 11 2 11 2 11 12 16 12 16 18 29 18 29 13 17 13 17 20 30 20 30 1 6 1 6 19 31 19 31 2 7 2 7 21 32 21 32 19 33 19 33 21 34 21 34 3 18 3 18 20 35 20 35 3 16 3 16 17 35 17 35 -179.1362 0.918 61.8548 -62.71 179.5588 -56.8333 177.7636 59.8155 66.8391 -58.5639 -176.5121 -174.8269 59.77 -58.1781 50.7004 -71.1696 174.0267 -72.225 165.9049 51.1012 168.6088 46.7388 -68.0649 53.3338 -67.8542 176.6558 176.0346 54.8466 -60.6433 -64.8566 173.9554 58.4655 33.4733 -148.3066 156.5108 -25.2691 -83.8809 94.3393 33.1278 -146.1993 -91.1239 89.549 150.4796 -28.8475 160.2662 -20.4086 -76.5615 102.7637 36.0026 -144.6721 159.44 -20.7393 -77.7763 102.0444 35.2688 -144.9106 -2.3461 178.1003 179.3874 -0.1662 -178.2082 2.1851 0.0188 -179.588 -0.8665 179.7212 178.4635 -0.9488 179.9897 -0.0166 0.6553 -179.3511 174.4024 -4.9121 -6.0305 174.655 0.1706 -179.7475 -179.4018 0.6802 173.5822 -6.2366 -6.9971 173.1841 0.5823 -179.4333 -178.8488 1.1356 0.1192 -179.7348 179.7328 -0.1211 0.0111 -179.9412 -179.9826 0.0651 -179.9776 -0.0288 -0.059 179.8898 0.0862 179.9457 -179.898 -0.0384 179.827 -0.1146 -0.3218 179.7366 -0.3843 179.7563 179.568 -0.2914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12068 LenP2D= 39341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.80D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00624 0.00772 0.00947 0.01058 0.01195 0.01291 0.01342 0.01434 0.01703 0.01708 0.01992 0.02023 0.02053 0.02075 0.02076 0.02081 0.02091 0.02098 0.02105 0.02113 0.02114 0.02115 0.02129 0.02448 0.03293 0.03699 0.04138 0.04423 0.04695 0.05279 0.05446 0.05625 0.05857 0.06874 0.08229 0.09495 0.09620 0.09943 0.10243 0.10614 0.11816 0.14922 0.15192 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16011 0.16083 0.16608 0.18820 0.20777 0.21613 0.22012 0.22555 0.22611 0.23581 0.24521 0.24626 0.24766 0.24846 0.25004 0.25383 0.25511 0.28053 0.28147 0.28382 0.29832 0.30536 0.30618 0.31043 0.31209 0.31511 0.32177 0.32216 0.32232 0.32403 0.32443 0.32656 0.33848 0.34222 0.34309 0.34386 0.34410 0.34709 0.34767 0.34929 0.34968 0.35409 0.39609 0.39762 0.40063 0.41404 0.41533 0.44045 0.44189 0.44867 0.45568 0.45667 0.45806 0.46175 0.48523 0.51985 0.76351 0.98519 RFO step: Lambda=-2.96782280D-07. 1 2 3 0.00073794 0.00000108 0.00000000 0.00000442 0.00000425 0.00000425 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 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 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 2.39175 2.39293 2.64667 2.76959 2.93801 2.91478 2.92316 2.09468 2.91488 2.88372 2.10069 2.88783 2.10027 2.08797 2.88688 2.09728 2.08765 2.70793 2.66782 2.69718 2.67530 2.83331 2.67090 2.83564 2.68441 2.67024 2.06816 2.66891 2.07294 2.66544 2.06789 2.65876 2.06974 2.68056 2.06776 2.67752 2.07076 2.06963 2.09265 2.09282 2.07781 2.05358 1.92301 1.92081 1.87964 1.96504 1.88691 1.88578 1.92956 1.91905 1.87657 1.98568 1.86750 1.88100 1.98653 1.90585 1.95530 1.86684 1.88522 1.85774 1.97294 1.92276 1.94920 1.87109 1.88631 1.85615 2.09715 2.13081 2.05462 2.10343 2.10849 2.07125 2.12234 2.10669 2.05405 2.11927 2.09509 2.06852 2.10770 2.12640 2.04899 2.11294 2.11968 2.05056 2.12794 2.08559 2.06957 2.11239 2.08084 2.08992 2.10350 2.07958 2.10009 2.10580 2.05628 2.12107 2.08830 2.08143 2.11344 2.01963 2.17830 2.08525 2.09594 2.09158 2.09566 2.08569 2.10037 2.09707 1.94316 1.94312 1.83304 1.91478 1.91393 1.91419 -3.13663 0.00159 1.07314 -1.06954 -3.13994 -0.97431 3.10191 1.05856 1.20277 -1.00420 -3.04755 -3.02865 1.04756 -0.99578 0.94765 -1.13683 3.09285 -1.20383 2.99487 0.94137 2.99750 0.91302 -1.14049 0.95589 -1.13693 3.08761 3.10860 1.01578 -1.04286 -1.09207 3.09829 1.03965 0.55065 -2.62902 2.71996 -0.45971 -1.48784 1.61568 0.56308 -2.57179 -1.61188 1.53644 2.60365 -0.53122 2.69726 -0.45889 -1.47944 1.64760 0.51418 -2.64197 2.70819 -0.43396 -1.45279 1.68824 0.54162 -2.60053 -0.06130 3.09594 3.11674 -0.00921 -3.09676 0.05933 0.00765 -3.11945 -0.04129 3.12752 3.09373 -0.02065 -3.13177 0.01943 0.01642 -3.11556 3.13231 0.00544 -0.02448 3.13183 0.00199 3.13845 -3.12455 0.01191 3.10800 -0.03304 -0.06041 3.08174 0.00805 -3.14097 -3.10711 0.02706 0.00117 -3.13541 3.12840 -0.00819 0.00060 -3.13608 3.13254 -0.00414 -3.13772 0.00705 0.00906 -3.12936 0.00919 3.13978 -3.12471 0.00589 3.13646 -0.00862 -0.01024 3.12787 -0.01354 3.13903 3.12313 -0.00749 0.00005 0.00006 0.00004 0.00002 -0.00005 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00005 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00005 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 -0.00028 -0.00006 -0.00022 -0.00010 0.00011 -0.00015 0.00006 -0.00028 -0.00007 -0.00032 -0.00028 -0.00023 -0.00020 -0.00028 -0.00025 -0.00277 0.00113 -0.00296 0.00094 -0.00276 0.00114 -0.00018 0.00031 -0.00028 0.00021 -0.00020 0.00029 0.00056 0.00039 0.00036 0.00019 -0.00030 -0.00017 -0.00009 0.00004 0.00029 0.00020 0.00026 0.00017 -0.00015 -0.00012 -0.00011 -0.00008 0.00284 -0.00111 0.00301 -0.00094 -0.00019 -0.00002 -0.00036 -0.00018 0.00018 -0.00031 0.00028 -0.00021 -0.00010 0.00001 -0.00020 -0.00008 0.00000 -0.00009 -0.00013 -0.00022 -0.00001 -0.00011 -0.00004 -0.00015 0.00005 0.00010 -0.00013 -0.00009 -0.00002 -0.00001 -0.00014 -0.00013 0.00005 0.00000 0.00015 0.00009 0.00008 0.00007 0.00018 0.00017 -0.00003 -0.00001 0.00002 0.00005 -0.00014 0.00009 0.00001 -0.00002 0.00003 0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00006 0.00028 -0.00002 0.00024 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00001 0.00004 0.00000 0.00006 0.00002 0.00005 0.00001 0.00002 0.00004 0.00004 -0.00001 -0.00005 0.00006 -0.00009 0.00002 -0.00006 -0.00002 0.00009 -0.00021 -0.00010 0.00009 0.00004 0.00019 0.00002 -0.00003 -0.00015 -0.00003 -0.00016 0.00019 0.00019 -0.00008 -0.00003 0.00000 -0.00008 0.00009 0.00011 0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00008 0.00002 -0.00009 0.00004 0.00003 -0.00007 0.00025 0.00000 -0.00019 0.00019 0.00002 -0.00020 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00005 0.00006 -0.00011 0.00000 0.00001 -0.00002 0.00002 -0.00005 0.00003 0.00002 0.00005 -0.00007 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00004 -0.00005 -0.00006 -0.00006 -0.00037 -0.00020 -0.00021 -0.00046 -0.00029 -0.00030 -0.00039 -0.00021 -0.00023 0.00026 0.00059 0.00047 0.00037 0.00070 0.00058 0.00030 0.00063 0.00051 0.00061 0.00079 0.00067 0.00058 0.00076 0.00064 0.00058 0.00076 0.00064 -0.00014 0.00014 -0.00041 -0.00013 -0.00024 0.00004 -0.00013 -0.00002 0.00020 0.00031 -0.00007 0.00004 -0.00473 0.00049 -0.00505 0.00017 -0.00482 0.00041 -0.00164 -0.00041 -0.00178 -0.00055 -0.00165 -0.00042 0.00075 0.00033 0.00048 0.00006 -0.00025 -0.00001 0.00003 0.00027 0.00027 0.00014 0.00016 0.00003 -0.00015 0.00007 -0.00004 0.00018 0.00435 -0.00093 0.00477 -0.00052 -0.00012 0.00001 -0.00052 -0.00040 0.00126 0.00002 0.00138 0.00015 -0.00002 -0.00002 -0.00014 -0.00015 -0.00006 0.00001 -0.00030 -0.00023 0.00003 0.00008 -0.00019 -0.00014 0.00006 0.00008 -0.00007 -0.00004 0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00000 -0.00004 -0.00007 -0.00001 0.00002 -0.00006 -0.00003 2.39172 2.39291 2.64669 2.76964 2.93788 2.91487 2.92317 2.09466 2.91491 2.88379 2.10067 2.88783 2.10027 2.08795 2.88690 2.09731 2.08765 2.70794 2.66784 2.69716 2.67536 2.83359 2.67087 2.83588 2.68443 2.67027 2.06817 2.66893 2.07297 2.66546 2.06790 2.65880 2.06974 2.68063 2.06778 2.67757 2.07077 2.06964 2.09269 2.09287 2.07779 2.05353 1.92307 1.92072 1.87966 1.96498 1.88688 1.88587 1.92934 1.91895 1.87666 1.98572 1.86769 1.88102 1.98650 1.90570 1.95527 1.86668 1.88542 1.85793 1.97287 1.92273 1.94920 1.87101 1.88640 1.85626 2.09717 2.13083 2.05460 2.10343 2.10852 2.07122 2.12242 2.10671 2.05396 2.11931 2.09511 2.06845 2.10795 2.12639 2.04880 2.11313 2.11970 2.05036 2.12795 2.08559 2.06955 2.11242 2.08082 2.08991 2.10355 2.07964 2.09998 2.10581 2.05630 2.12105 2.08832 2.08138 2.11347 2.01965 2.17834 2.08519 2.09592 2.09156 2.09569 2.08568 2.10037 2.09709 1.94318 1.94315 1.83301 1.91475 1.91394 1.91419 -3.13665 0.00155 1.07308 -1.06960 -3.14000 -0.97468 3.10171 1.05836 1.20230 -1.00449 -3.04785 -3.02904 1.04735 -0.99600 0.94791 -1.13624 3.09332 -1.20346 2.99558 0.94195 2.99780 0.91365 -1.13997 0.95650 -1.13615 3.08829 3.10918 1.01653 -1.04222 -1.09149 3.09905 1.04030 0.55051 -2.62888 2.71955 -0.45984 -1.48808 1.61572 0.56295 -2.57181 -1.61168 1.53675 2.60358 -0.53118 2.69252 -0.45840 -1.48450 1.64777 0.50936 -2.64156 2.70655 -0.43436 -1.45458 1.68769 0.53997 -2.60095 -0.06054 3.09627 3.11722 -0.00915 -3.09700 0.05933 0.00768 -3.11918 -0.04102 3.12766 3.09388 -0.02062 -3.13192 0.01950 0.01638 -3.11538 3.13666 0.00450 -0.01971 3.13132 0.00188 3.13846 -3.12508 0.01151 3.10925 -0.03301 -0.05903 3.08189 0.00803 -3.14099 -3.10725 0.02691 0.00111 -3.13540 3.12810 -0.00841 0.00063 -3.13600 3.13235 -0.00428 -3.13767 0.00713 0.00899 -3.12940 0.00919 3.13975 -3.12469 0.00587 3.13649 -0.00861 -0.01028 3.12780 -0.01355 3.13905 3.12307 -0.00751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.007256 0.000738 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.017699e-06 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 1 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 20 21 22 22 22 12 13 19 22 5 6 7 23 8 9 24 12 25 26 13 27 28 10 14 11 15 12 16 13 17 18 29 20 30 19 31 21 32 19 33 21 34 35 36 37 38 1.2657 1.2663 1.4006 1.4656 1.5547 1.5424 1.5469 1.1085 1.5425 1.526 1.1116 1.5282 1.1114 1.1049 1.5277 1.1098 1.1047 1.433 1.4117 1.4273 1.4157 1.4993 1.4134 1.5006 1.4205 1.413 1.0944 1.4123 1.097 1.4105 1.0943 1.407 1.0953 1.4185 1.0942 1.4169 1.0958 1.0952 1.1074 1.1075 1.0995 -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 = 0.0001|-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 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 19 5 5 5 6 6 7 4 4 4 8 8 9 4 4 4 12 12 25 4 4 4 13 13 27 5 5 10 5 5 11 8 8 12 9 9 13 1 1 6 2 2 7 8 8 18 9 9 20 10 10 19 11 11 21 14 14 19 3 3 16 15 15 21 17 17 20 3 3 3 36 36 37 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 6 7 23 7 23 23 8 9 24 9 24 24 12 25 26 25 26 26 13 27 28 27 28 28 10 14 14 11 15 15 12 16 16 13 17 17 6 10 10 7 11 11 18 29 29 20 30 30 19 31 31 21 32 32 19 33 33 16 18 18 21 34 34 20 35 35 36 37 38 37 38 38 117.6615 110.1805 110.0542 107.6956 112.5884 108.1118 108.047 110.5554 109.9537 107.5193 113.7708 106.9998 107.7736 113.8197 109.1974 112.0306 106.9619 108.0153 106.4404 113.0413 110.1661 111.6811 107.2053 108.0776 106.3496 120.1579 122.0864 117.7213 120.5178 120.8075 118.6737 121.6011 120.7046 117.6884 121.4252 120.0396 118.5174 120.7625 121.8335 117.3985 121.0625 121.4489 117.4886 121.9218 119.4953 118.5778 121.0308 119.2236 119.7433 120.5218 119.1513 120.3262 120.6536 117.8164 121.5286 119.6508 119.2574 121.0912 115.7162 124.8074 119.4762 120.0884 119.8384 120.0725 119.5014 120.3423 120.1533 111.3347 111.3328 105.0254 109.7086 109.6602 109.675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 19 19 19 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 9 9 24 24 4 4 8 8 24 24 4 4 25 25 26 26 4 4 27 27 28 28 5 5 14 14 5 5 10 10 5 5 15 15 5 5 11 11 8 8 16 16 8 8 12 12 9 9 17 17 9 9 13 13 8 8 29 29 9 9 30 30 10 10 31 31 11 11 32 32 14 14 33 33 15 15 34 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 19 19 22 22 22 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 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 19 19 19 19 21 21 21 16 18 36 37 38 8 9 24 8 9 24 8 9 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 10 14 10 14 10 14 11 15 11 15 11 15 1 10 1 10 1 10 2 11 2 11 2 11 12 16 12 16 18 29 18 29 13 17 13 17 20 30 20 30 1 6 1 6 19 31 19 31 2 7 2 7 21 32 21 32 19 33 19 33 21 34 21 34 3 18 3 18 20 35 20 35 3 16 3 16 17 35 17 -179.7159 0.0911 61.4862 -61.2803 -179.9053 -55.8238 177.7261 60.6513 68.9134 -57.5367 -174.6115 -173.5289 60.021 -57.0538 54.2964 -65.1355 177.2073 -68.9744 171.5937 53.9364 171.7441 52.3122 -65.3451 54.7683 -65.1415 176.9072 178.1096 58.1998 -59.7515 -62.5712 177.519 59.5677 31.5498 -150.6317 155.8419 -26.3396 -85.2471 92.5714 32.262 -147.353 -92.3538 88.0313 149.178 -30.4369 154.5414 -26.2926 -84.7658 94.4003 29.4601 -151.3738 155.168 -24.8638 -83.2389 96.7293 31.0327 -148.9991 -3.5121 177.3845 178.5758 -0.5276 -177.431 3.3995 0.4382 -178.7313 -2.3656 179.1938 177.2574 -1.1832 -179.4372 1.1133 0.9409 -178.5086 179.468 0.3114 -1.4026 179.4409 0.1141 179.8201 -179.0236 0.6824 178.0751 -1.8929 -3.4613 176.5707 0.4611 -179.964 -178.0245 1.5504 0.0671 -179.6459 179.2439 -0.4691 0.0346 -179.6839 179.4812 -0.2372 -179.7783 0.4037 0.5191 -179.2989 0.5263 179.8961 -179.0326 0.3373 179.7059 -0.4938 -0.5865 179.2138 -0.7758 179.8531 178.942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-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 0 276.20149999999984 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0.97334 0.84153 1.18262 1.25021 0.97324 0.28056 0.34265 0.33943 1.13244 0.85921 0.97319 0.84084 1.10935 1.21793 1.07916 0.33823 0.39261 0.22627 1.13229 0.85937 0.94479 0.89198 1.09944 1.06862 1.28081 0.29870 0.22616 0.44778 1.17430 0.81410 0.71755 0.59500 0.89772 0.85852 0.86691 0.16494 0.02944 0.00938 1.17423 0.81393 0.71294 0.69026 0.86950 0.87947 0.91131 0.02627 0.06975 0.24933 1.17423 0.81406 0.72228 0.67382 0.86872 0.90893 0.91941 0.06771 0.19252 0.22960 1.17422 0.81406 0.72213 0.66234 0.90907 0.91098 0.88048 0.19130 0.21738 0.08126 1.17432 0.81372 0.75118 0.39692 0.89196 0.92704 0.79120 -0.08451 -0.15767 0.14621 1.17436 0.81370 0.75607 0.39637 0.85498 0.85525 0.88806 -0.04835 0.02658 -0.18938 1.17430 0.81370 0.74826 0.47518 0.92325 0.90654 0.80447 -0.14962 -0.01945 0.20877 1.17430 0.81371 0.75016 0.47760 0.87898 0.86491 0.89153 0.00809 0.08127 -0.05105 1.17454 0.81369 0.79182 0.34235 0.89832 0.91529 0.68639 0.08541 0.09565 0.17461 1.17454 0.81364 0.79179 0.35065 0.80216 0.84805 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0.51337 0.23827 0.9355 4.9082 2.8426 5.7486 -130.3556 -117.6211 -131.4582 -12.4500 12.0952 -3.3683 -3.8773 8.8572 -4.9799 -12.4500 12.0952 -3.3683 11.9145 41.9481 28.4898 12.3146 105.4310 -5.6630 -20.2583 8.5725 -3.9451 1.3638 -5213.5058 -2422.0173 -944.8036 -98.7679 55.3323 -184.5988 28.5920 55.9696 -19.5914 -1162.1636 -1105.1261 -537.5520 -52.0466 79.7741 53.1463 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.494381 0.000000 5.018176 8.071622 0.000000 3.711669 3.710772 6.495860 0.000000 4.260042 4.250487 5.799800 1.554729 0.000000 2.432234 4.972540 6.237668 1.542436 2.539854 0.000000 4.151398 2.435878 6.578238 1.546869 2.541525 2.569988 0.000000 3.712669 4.861539 4.259160 2.545680 1.542486 2.956584 3.096306 0.000000 5.692461 3.704262 6.613343 2.522926 1.526000 3.886263 2.953348 2.570117 0.000000 2.419024 5.484304 3.692297 2.909745 2.579452 2.586892 3.384975 1.432977 3.863033 0.000000 6.209330 2.416170 7.238626 2.888683 2.564734 4.402109 2.588748 3.449423 1.427286 4.572855 0.000000 1.265660 5.569007 4.869046 2.572606 2.995151 1.528172 3.185076 2.559886 4.432135 1.499321 5.015762 0.000000 5.604207 1.266282 7.243595 2.564448 2.985241 3.936847 1.527669 3.695730 2.553847 4.416772 1.500556 4.559596 0.000000 4.853603 5.404576 3.763455 3.826308 2.585687 4.367932 4.137625 1.411750 2.973313 2.434861 3.816632 3.827635 4.350230 0.000000 6.783889 4.861177 7.142580 3.787364 2.558476 5.025445 4.367493 3.406801 1.415709 4.802119 2.445495 5.522930 3.834788 3.387314 0.000000 2.829279 6.471753 2.380212 4.298894 3.882806 3.870211 4.559241 2.473738 5.018200 1.413377 5.681712 2.492978 5.515675 2.811605 5.828947 0.000000 7.619137 2.845244 8.235633 4.276756 3.867902 5.805559 3.884365 4.690135 2.466773 5.897220 1.420527 6.427635 2.510957 4.762980 2.817828 6.914564 0.000000 5.080772 6.405819 2.498350 4.971173 3.892047 5.239118 5.147703 2.469675 4.372078 2.826349 5.093715 4.324592 5.464849 1.413032 4.731698 2.443483 5.975403 0.000000 4.239677 6.890449 1.400557 5.163669 4.403090 5.038538 5.327170 2.861465 5.231812 2.451945 5.908490 3.801744 5.975116 2.447848 5.809073 1.410490 6.958003 1.418493 0.000000 8.088625 5.085502 8.151503 4.923558 3.861622 6.285455 5.235698 4.657754 2.461771 6.073787 2.828986 6.825753 4.328428 4.428634 1.412327 7.033893 2.439353 5.672179 6.873780 0.000000 8.455767 4.251946 8.651268 5.125334 4.378447 6.618355 5.043942 5.188898 2.852484 6.541184 2.456705 7.214754 3.813137 5.023466 2.451257 7.511091 1.406956 6.231684 7.388426 1.416881 0.000000 6.454378 8.804553 1.465604 7.560950 6.679293 7.488788 7.589239 5.162829 7.254003 4.903364 7.858556 6.204536 8.030981 4.305850 7.581173 3.721734 8.670911 2.893739 2.452639 8.422329 8.931120 0.000000 4.556027 3.852584 7.561800 1.108459 2.166454 2.161203 2.164224 3.486072 2.734711 3.959953 3.012203 3.500072 2.813026 4.689679 3.836963 5.365573 4.239280 5.929553 6.212900 4.854612 5.026006 8.598707 0.000000 4.506195 5.234039 6.185137 2.166436 1.111636 2.752969 3.486796 2.148869 2.144775 3.023511 3.402448 3.306424 3.972575 3.086373 2.662648 4.285114 4.573920 4.334890 4.821206 4.051805 4.838147 7.061026 2.444924 0.000000 2.889783 5.833730 6.659349 2.177555 2.813798 1.111414 3.516770 3.371648 4.192950 3.095610 4.949661 2.135776 4.734719 4.737317 5.105403 4.337382 6.306036 5.635682 5.470443 6.423161 6.942811 7.892345 2.435820 2.564764 0.000000 2.575542 5.093263 6.965934 2.208723 3.518596 1.104905 2.806142 3.960831 4.721318 3.447343 4.997100 2.144884 4.253928 5.359178 5.933043 4.597558 6.364475 6.170133 5.852978 7.116124 7.305104 8.275875 2.560374 3.781739 1.775149 0.000000 3.712893 2.885562 5.671523 2.192766 2.829047 2.812470 1.109834 2.783979 3.387910 2.825475 3.117989 2.851122 2.137412 3.703211 4.767652 3.772970 4.382187 4.473957 4.506860 5.671534 5.514536 6.694676 3.091271 3.844243 3.853956 3.109202 0.000000 4.332284 2.587868 7.348719 2.208148 3.517364 2.845808 1.104739 4.100047 3.949722 4.148080 3.441061 3.602749 2.145137 5.200544 5.345604 5.270226 4.600760 6.138152 6.170957 6.150616 5.843771 8.433994 2.520165 4.343343 3.814438 2.634381 1.772698 0.000000 5.829598 5.344180 4.652693 4.189235 2.793306 5.010269 4.475957 2.170764 2.615582 3.432520 3.464018 4.723175 4.331783 1.094422 2.662680 3.905796 4.148996 2.161923 3.431227 3.513389 4.173613 4.948614 4.878194 3.242924 5.322806 6.009435 4.219770 5.578312 0.000000 6.762463 5.830889 6.998374 4.137598 2.755644 5.127528 4.995916 3.454447 2.173456 4.784749 3.439550 5.537779 4.721848 3.391808 1.096953 5.747144 3.914696 4.652332 5.700537 2.176050 3.443478 7.423525 4.211158 2.451789 5.003800 6.120043 5.335857 5.981849 2.743640 0.000000 2.478971 7.135449 2.590263 4.911055 4.746797 4.187149 5.132532 3.458123 5.977129 2.168380 6.582498 2.669178 6.246792 3.905781 6.851428 1.094282 7.857290 3.439575 2.178440 8.080829 8.527818 4.052145 5.962317 5.098895 4.642712 4.722664 4.312151 5.670458 4.999984 6.755574 0.000000 8.155867 2.480934 8.854115 4.880392 4.724502 6.393829 4.187238 5.487711 3.443944 6.580973 2.160911 7.028307 2.671202 5.586608 3.912591 7.560135 1.095261 6.711005 7.626993 3.444286 2.188779 9.284098 4.820271 5.512418 6.998772 6.811102 4.670821 4.713457 5.039211 5.009422 8.448474 0.000000 6.155112 7.021972 2.791166 5.929556 4.754137 6.301536 6.038010 3.448773 4.983482 3.920339 5.652252 5.418682 6.159881 2.169165 5.119126 3.443293 6.328880 1.094212 2.193735 5.861832 6.424472 2.592585 6.842226 5.167484 6.676903 7.240922 5.371450 7.051881 2.471349 5.026918 4.356945 7.047274 0.000000 8.949111 6.158968 8.732949 5.886211 4.733683 7.178669 6.301928 5.457725 3.450089 6.882767 3.924714 7.690967 5.423963 5.089017 2.176122 7.775219 3.433682 6.240458 7.508616 1.095799 2.182738 8.882618 5.779798 4.747163 7.207829 8.049777 6.720360 7.222418 4.100436 2.501768 8.838742 4.356353 6.299092 0.000000 9.531118 4.909456 9.543977 6.184408 5.473632 7.691391 6.016932 6.248449 3.947678 7.602965 3.450095 8.296087 4.686269 5.986485 3.443927 8.527737 2.176190 7.120874 8.327269 2.183110 1.095200 9.719920 6.035544 5.911654 8.018196 8.345040 6.482170 6.754517 5.078024 4.347869 9.552204 2.532983 7.202823 2.516128 0.000000 6.843100 8.336891 2.134297 7.566129 6.686102 7.684145 7.407590 5.217643 7.064642 5.135033 7.505417 6.488016 7.674874 4.236131 7.402930 4.090524 8.194815 2.884357 2.779377 8.103793 8.473536 1.107382 8.598256 7.202449 8.194981 8.453961 6.492272 8.262998 4.743875 7.384145 4.543615 8.725048 2.388700 8.586032 9.192341 0.000000 6.851457 9.161291 2.134344 7.716798 6.663002 7.692178 7.918186 5.211549 7.185490 5.134287 7.937987 6.495790 8.300512 4.229876 7.316649 4.092375 8.700714 2.880365 2.777939 8.140819 8.794616 1.107475 8.694247 6.904916 7.965780 8.572584 7.125767 8.836111 4.741953 7.029823 4.551179 9.407298 2.389857 8.481586 9.565612 1.811068 0.000000 6.992685 9.720754 2.047558 8.474362 7.674641 8.282337 8.474817 6.141563 8.313053 5.723628 8.895018 6.913769 8.986312 5.370896 8.670835 4.427539 9.724660 3.965004 3.326445 9.521616 10.016010 1.099527 9.532181 8.042210 8.684940 9.007089 7.533425 9.258552 6.044589 8.496961 4.519247 10.305167 3.686575 9.977745 10.797766 1.804039 1.804279 0.000000 0.4175840 0.2067237 0.1641766 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= 244 244 244 245 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12009 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.704540374038 -957.720896147316 -0.016355773278 -957.927663429107 -0.206767281791 -958.009275976927 -0.081612547820 -958.039336110009 -0.030060133082 -958.043175189569 -0.003839079560 -958.043618976083 -0.000443786514 -958.043644087181 -0.000025111098 -958.043648255875 -0.000004168694 -958.043515753742 0.000132502133 -958.043516570549 -0.000000816807 -958.043516292876 0.000000277673 -958.043517048621 -0.000000755745 -958.043517084375 -0.000000035754 -958.043517086698 -0.000000002323 -958.043517087137 -0.000000000439 -958.043517087161 -0.000000000024 -958.043517087148 0.000000000013 -958.043517087 18 9.544289903071e+02 -5.698266837865e+03 2.053080812766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68070583e-01 1.93105382e+00 1.11835265e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.063406784 -0.046036993 -0.005784222 0.035779643 -0.006434112 -0.069324052 -0.008631773 -0.001396412 -0.002302098 0.003778134 -0.002825103 0.008390910 0.007632586 -0.006920350 0.010845942 0.010834071 -0.011060891 0.003671584 -0.009369139 -0.007628192 -0.001072118 0.005744883 0.001696907 -0.000179570 -0.007597263 -0.003835726 0.011731357 -0.000156124 -0.009110130 0.001190460 -0.000585863 -0.003089455 -0.004408461 0.050603637 0.038837598 0.004536585 -0.028362945 0.004039377 0.053811412 0.006010683 0.004906655 0.001542071 -0.001283980 0.001373466 0.002777280 -0.003774463 0.004560873 -0.001094379 0.007815441 0.001277155 -0.009356431 -0.000061156 0.006720271 -0.000812613 -0.008217065 -0.016339913 0.000001192 0.002577203 0.009154916 0.009183930 0.008092922 0.004042998 -0.005741691 -0.012343014 -0.007228512 -0.002505664 -0.005304879 0.003507020 -0.002985474 0.002900747 -0.000153690 -0.007267282 -0.000960280 0.002773071 0.000133249 -0.002858185 0.002992900 0.000093068 0.002138645 0.001358635 0.001852977 0.002091178 0.003038061 0.000416168 0.001539335 -0.000132932 -0.000011877 -0.002822763 -0.000400277 0.004243658 0.000965282 0.000333718 0.000078447 -0.000826042 -0.001273504 -0.000259033 -0.000853149 0.005267874 -0.001053167 0.001277069 0.002678605 0.002440398 0.003612852 0.002595513 -0.000818645 0.003867110 0.006442906 -0.005337014 0.000948920 0.008039759 0.004747682 -0.000795475 0.008227916 -0.001374579 0.069324052 0.014175036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -958.058060415357 -958.058327807788 -0.000267392431 -958.058322912733 0.000004895056 -958.058329907105 -0.000006994372 -958.058276489120 0.000053417985 -958.058276540549 -0.000000051429 -958.058276979519 -0.000000438970 -958.058277819108 -0.000000839589 -958.058277931959 -0.000000112851 -958.058277938194 -0.000000006235 -958.058277938732 -0.000000000538 -958.058277938785 -0.000000000053 -958.058277938777 0.000000000008 -958.058277939 13 9.533372281802e+02 -5.651594156951e+03 2.030360671327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 -18.802210 -18.754173 -18.754032 -9.991205 -9.990863 -9.977393 -9.959395 -9.938026 -9.934403 -9.932378 -9.929046 -9.928247 -9.927616 -9.926854 -9.924881 -9.923533 -9.923070 -9.920964 -9.919960 -9.914439 -9.912760 -9.908884 -0.978719 -0.949410 -0.948915 -0.814799 -0.793719 -0.767724 -0.716879 -0.712245 -0.697029 -0.695545 -0.666981 -0.658189 -0.631390 -0.584869 -0.577295 -0.562077 -0.557338 -0.535632 -0.507986 -0.489246 -0.469483 -0.463947 -0.452388 -0.442575 -0.440982 -0.422155 -0.418332 -0.415620 -0.402839 -0.398891 -0.393902 -0.388991 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0.538673 0.540201 0.546683 0.548293 0.570969 0.579596 0.584478 0.604808 0.612342 0.614974 0.620050 0.651883 0.664065 0.686283 0.694141 0.701213 0.714592 0.738226 0.757293 0.767112 0.774297 0.788177 0.804441 0.806629 0.819981 0.845036 0.852365 0.856278 0.867024 0.872495 0.887650 0.905345 0.921186 0.929846 0.946114 0.955418 0.981093 0.993964 0.997866 1.010013 1.037129 1.038891 1.052473 1.061401 1.063943 1.073936 1.093924 1.100105 1.129309 1.141873 1.157980 1.171807 1.188044 1.203114 1.216227 1.235102 1.240858 1.286862 1.314650 1.367927 1.375660 1.436074 1.474784 1.478550 1.503543 1.698912 1.707364 1.788582 22.271289 22.382360 22.489807 22.504366 22.519831 22.562584 22.566326 22.578025 22.590179 22.604556 22.663422 22.674371 22.688742 22.694626 22.700098 22.715007 22.728208 22.775115 22.792375 41.548378 41.555632 41.561487 29.116358 29.116898 29.116920 15.955355 15.955421 15.956310 15.958256 15.953613 15.956176 15.953896 15.955650 15.958074 15.952320 15.952391 15.954182 15.953961 15.955531 15.954054 15.953459 15.952688 15.954814 15.954595 2.538711 2.614431 2.619127 1.451038 1.537262 1.448058 1.571245 1.655279 1.646150 1.641409 1.544323 1.642090 1.668838 1.509786 1.524651 1.513105 1.549610 1.434610 1.437656 1.546677 1.340789 1.235415 1.297955 1.435069 1.300843 1.166462 1.252905 1.262090 1.373486 1.335301 1.257085 1.390482 1.502652 1.617672 1.497301 1.756890 1.531283 1.194677 1.336922 1.399678 1.375444 1.596263 1.473845 1.462793 1.627172 1.531099 1.711689 1.907333 1.560026 1.377792 1.282094 1.302205 1.824808 2.248247 2.317869 1.713036 1.748894 1.446731 1.539728 1.717839 1.819126 1.928022 1.270920 1.227789 1.415079 1.543026 1.418714 1.071012 1.379415 1.513950 1.331069 1.199244 1.266052 1.346569 1.480229 1.527347 1.441204 1.403468 1.622689 1.587529 1.203642 1.446696 1.401966 1.415245 1.389940 1.272843 1.533000 1.406940 1.687219 1.444075 1.252062 1.150610 1.596046 1.606921 1.573025 1.348537 1.522708 1.650307 1.377883 1.814958 1.682659 1.952714 1.507909 1.583594 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57.405027 57.410386 57.405442 57.411511 57.400704 57.388610 57.386545 57.395188 57.410061 57.386739 57.397989 57.386352 57.386044 105.842288 105.842975 105.841819 9.533372281802D+02 PT3571.100S Tue Mar 6 17:30:13 2018 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 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 -0.175220 -0.169229 -0.249937 -0.127863 -0.396988 -0.571282 -0.563223 0.349625 0.472367 0.114585 0.110520 0.021943 -0.031142 -0.369554 -0.448334 -0.533392 -0.384530 -0.406084 0.341410 -0.241478 -0.240992 -0.538807 0.236103 0.249305 0.252333 0.252930 0.267399 0.253801 0.256816 0.260863 0.304138 0.280555 0.251544 0.236066 0.240356 0.224480 0.222560 0.248356 0.00000 -9.97739 -9.95940 -9.93803 -9.93440 -9.93238 -9.92905 -9.92825 -9.92762 -9.92685 -9.92488 -9.92353 -9.92307 -9.92096 -9.91996 -9.91444 -9.91276 -9.90888 -0.97872 -0.94941 -0.94891 -0.81480 -0.79372 -0.76772 -0.71688 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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 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0.90513 0.15421 0.12043 0.17675 1.17433 0.81405 0.74747 0.55057 0.89966 0.93492 0.79473 0.05287 0.15204 0.26078 1.17445 0.81397 0.77416 0.32926 0.78754 0.94455 0.80273 -0.00815 -0.13549 0.18108 1.17444 0.81411 0.75758 0.53573 0.85082 0.85910 0.88561 0.08346 0.18522 0.09225 1.17440 0.81414 0.75383 0.54645 0.87173 0.86305 0.87367 0.17356 0.13975 0.02662 1.17435 0.81431 0.74855 0.68832 0.97019 0.70730 0.95809 0.22626 0.06357 0.18464 0.51576 0.24513 0.51222 0.23586 0.50571 0.24986 0.50771 0.23372 0.50499 0.22856 0.50801 0.23728 0.51559 0.23146 0.51587 0.23093 0.50481 0.19060 0.50946 0.20706 0.51501 0.23902 0.51545 0.25052 0.51501 0.24728 0.51159 0.26578 0.51173 0.26745 0.51250 0.23728 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 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 -0.211337 -0.205751 -0.256512 -0.137458 -0.385320 -0.563406 -0.550279 0.336690 0.459924 0.127864 0.123897 0.031753 -0.022911 -0.379153 -0.438337 -0.519602 -0.374244 -0.381425 0.335891 -0.238312 -0.237188 -0.535574 0.239110 0.251922 0.244428 0.258571 0.266451 0.254710 0.252951 0.253201 0.304591 0.283479 0.245969 0.234024 0.237709 0.222630 0.220823 0.250224 0.00000 3.65499020e-01 2.17058303e+00 1.30131172e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9290 5.5171 3.3076 6.4993 -132.1593 -118.3196 -131.6938 -12.4416 11.9992 -4.7794 -4.7684 9.0713 -4.3029 -12.4416 11.9992 -4.7794 8.3104 57.6081 31.5314 9.7158 119.8985 2.6253 -21.6701 11.0157 2.0303 1.5021 -5463.9462 -2505.1710 -920.7057 -87.4993 66.8745 -194.9617 -1.6772 60.9823 -39.2114 -1193.5391 -1154.3618 -550.6069 -79.6631 85.4643 68.4490 0 -958.0582779 7.44E-9 4.419E-5 -3.5451853,6.7442961,-3.1991108,-9.2500306,8.9210763,-3.5533709 C01 [X(C19H16O3)] 0.365499 2.170583 1.3013117 @ -0.000017564 -0.000024670 -0.000085082 0.000030015 -0.000039616 -0.000044184 -0.000049139 -0.000029709 0.000002530 0.000022557 0.000050579 0.000006412 -0.000003945 -0.000039688 0.000018326 0.000043631 -0.000029784 -0.000061987 -0.000047382 -0.000025757 0.000049260 0.000016525 -0.000010761 -0.000020567 0.000006457 -0.000033093 -0.000028067 0.000036260 0.000075470 -0.000107305 0.000012933 0.000040492 0.000091818 -0.000075852 -0.000014576 0.000340647 -0.000085894 -0.000022235 -0.000052166 -0.000017039 0.000010062 0.000004022 0.000029104 0.000030558 -0.000039351 0.000037098 0.000008047 0.000022412 0.000002697 -0.000028297 -0.000044369 0.000036859 0.000011450 0.000007198 -0.000021111 -0.000017289 0.000007306 0.000001764 0.000002663 -0.000008237 0.000007202 -0.000007016 -0.000035851 -0.000016080 0.000018736 -0.000008561 -0.000003188 0.000010795 0.000022010 0.000017308 0.000004065 0.000000094 -0.000039108 0.000038794 0.000006963 0.000008139 0.000009766 0.000009843 -0.000009934 0.000016023 -0.000004192 -0.000005472 -0.000016616 0.000029481 0.000012418 0.000005704 -0.000019489 0.000009667 0.000004570 -0.000000900 -0.000016984 0.000009781 0.000019048 -0.000007107 -0.000023277 -0.000018085 0.000025239 0.000001993 -0.000004213 0.000010304 0.000000108 -0.000028143 0.000010232 -0.000015674 -0.000033141 0.000013400 0.000009265 -0.000008537 0.000012342 0.000025226 0.000005832 0.000013648 -0.000006088 0.000009226 276.20149999999984 AuxInfo=1/0/N:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000263313 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.20149999999984 0 1 AuxInfo=1/0/N:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4137.inp" -scrdir="/scratch/" chk=000263313-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 000263313 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000369 0.000058 0.015745 0.004014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.502679e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.8379848354 252 592 252 77 77 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 38 38 38 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.494381 0.000000 5.018176 8.071622 0.000000 3.711669 3.710772 6.495860 0.000000 4.260041 4.250487 5.799800 1.554729 0.000000 2.432233 4.972540 6.237668 1.542436 2.539854 0.000000 4.151397 2.435878 6.578238 1.546870 2.541525 2.569988 0.000000 3.712668 4.861539 4.259159 2.545680 1.542485 2.956585 3.096306 0.000000 5.692460 3.704262 6.613343 2.522925 1.526000 3.886263 2.953348 2.570117 0.000000 2.419024 5.484304 3.692296 2.909746 2.579452 2.586892 3.384976 1.432976 3.863033 0.000000 6.209330 2.416171 7.238626 2.888683 2.564735 4.402109 2.588748 3.449423 1.427286 4.572855 0.000000 1.265660 5.569007 4.869046 2.572606 2.995151 1.528173 3.185076 2.559885 4.432135 1.499321 5.015762 0.000000 5.604207 1.266283 7.243595 2.564448 2.985241 3.936847 1.527670 3.695730 2.553847 4.416772 1.500556 4.559596 0.000000 4.853602 5.404576 3.763455 3.826308 2.585687 4.367932 4.137625 1.411750 2.973313 2.434861 3.816633 3.827634 4.350230 0.000000 6.783889 4.861178 7.142580 3.787363 2.558476 5.025445 4.367493 3.406801 1.415709 4.802119 2.445495 5.522930 3.834787 3.387315 0.000000 2.829279 6.471753 2.380212 4.298895 3.882806 3.870212 4.559241 2.473738 5.018200 1.413377 5.681713 2.492978 5.515675 2.811604 5.828947 0.000000 7.619137 2.845243 8.235633 4.276756 3.867902 5.805559 3.884364 4.690135 2.466773 5.897220 1.420527 6.427634 2.510957 4.762980 2.817829 6.914564 0.000000 5.080771 6.405818 2.498350 4.971172 3.892046 5.239118 5.147703 2.469675 4.372077 2.826349 5.093715 4.324591 5.464849 1.413031 4.731698 2.443483 5.975402 0.000000 4.239676 6.890449 1.400557 5.163669 4.403089 5.038538 5.327169 2.861465 5.231811 2.451945 5.908490 3.801743 5.975115 2.447847 5.809073 1.410490 6.958002 1.418493 0.000000 8.088624 5.085502 8.151503 4.923557 3.861622 6.285456 5.235698 4.657754 2.461772 6.073787 2.828986 6.825753 4.328428 4.428635 1.412327 7.033893 2.439354 5.672179 6.873780 0.000000 8.455767 4.251946 8.651268 5.125334 4.378447 6.618356 5.043942 5.188899 2.852485 6.541184 2.456705 7.214754 3.813136 5.023467 2.451258 7.511091 1.406957 6.231684 7.388426 1.416881 0.000000 6.454377 8.804553 1.465604 7.560950 6.679292 7.488788 7.589239 5.162829 7.254003 4.903363 7.858556 6.204536 8.030981 4.305849 7.581173 3.721734 8.670911 2.893739 2.452639 8.422329 8.931120 0.000000 4.556026 3.852584 7.561800 1.108458 2.166455 2.161203 2.164225 3.486072 2.734711 3.959953 3.012203 3.500072 2.813026 4.689680 3.836964 5.365573 4.239280 5.929553 6.212900 4.854612 5.026006 8.598708 0.000000 4.506194 5.234039 6.185136 2.166435 1.111636 2.752969 3.486796 2.148868 2.144775 3.023511 3.402448 3.306424 3.972574 3.086373 2.662648 4.285114 4.573920 4.334889 4.821205 4.051806 4.838147 7.061026 2.444924 0.000000 2.889783 5.833730 6.659350 2.177555 2.813798 1.111415 3.516770 3.371648 4.192950 3.095610 4.949661 2.135777 4.734719 4.737317 5.105403 4.337383 6.306036 5.635683 5.470443 6.423161 6.942812 7.892346 2.435820 2.564764 0.000000 2.575542 5.093263 6.965935 2.208723 3.518597 1.104905 2.806142 3.960831 4.721318 3.447343 4.997100 2.144884 4.253928 5.359178 5.933043 4.597559 6.364475 6.170134 5.852978 7.116124 7.305104 8.275875 2.560374 3.781738 1.775149 0.000000 3.712892 2.885563 5.671523 2.192766 2.829047 2.812469 1.109834 2.783979 3.387910 2.825475 3.117989 2.851121 2.137412 3.703210 4.767652 3.772970 4.382187 4.473956 4.506860 5.671534 5.514536 6.694675 3.091271 3.844242 3.853956 3.109201 0.000000 4.332283 2.587868 7.348718 2.208148 3.517364 2.845807 1.104739 4.100046 3.949722 4.148080 3.441061 3.602749 2.145137 5.200543 5.345604 5.270226 4.600759 6.138151 6.170957 6.150616 5.843771 8.433993 2.520165 4.343343 3.814438 2.634380 1.772698 0.000000 5.829597 5.344180 4.652692 4.189234 2.793305 5.010269 4.475957 2.170764 2.615582 3.432519 3.464018 4.723175 4.331782 1.094422 2.662680 3.905795 4.148996 2.161923 3.431227 3.513389 4.173614 4.948614 4.878194 3.242924 5.322806 6.009435 4.219769 5.578312 0.000000 6.762462 5.830890 6.998373 4.137598 2.755644 5.127529 4.995916 3.454447 2.173456 4.784749 3.439550 5.537779 4.721848 3.391809 1.096953 5.747144 3.914697 4.652331 5.700537 2.176050 3.443479 7.423525 4.211158 2.451790 5.003801 6.120044 5.335857 5.981849 2.743640 0.000000 2.478971 7.135449 2.590263 4.911055 4.746797 4.187149 5.132532 3.458123 5.977128 2.168380 6.582499 2.669178 6.246792 3.905780 6.851428 1.094281 7.857290 3.439575 2.178440 8.080829 8.527818 4.052144 5.962317 5.098894 4.642713 4.722664 4.312151 5.670458 4.999984 6.755574 0.000000 8.155867 2.480934 8.854115 4.880392 4.724502 6.393829 4.187238 5.487711 3.443945 6.580974 2.160912 7.028308 2.671202 5.586609 3.912591 7.560136 1.095261 6.711005 7.626993 3.444287 2.188779 9.284098 4.820272 5.512419 6.998772 6.811102 4.670821 4.713458 5.039212 5.009423 8.448474 0.000000 6.155112 7.021973 2.791166 5.929556 4.754137 6.301537 6.038011 3.448774 4.983483 3.920339 5.652253 5.418682 6.159881 2.169165 5.119127 3.443293 6.328880 1.094212 2.193734 5.861832 6.424472 2.592584 6.842227 5.167484 6.676904 7.240922 5.371450 7.051881 2.471349 5.026918 4.356945 7.047275 0.000000 8.949111 6.158969 8.732950 5.886211 4.733683 7.178669 6.301928 5.457725 3.450089 6.882768 3.924714 7.690968 5.423963 5.089018 2.176122 7.775219 3.433683 6.240458 7.508616 1.095799 2.182739 8.882619 5.779798 4.747164 7.207829 8.049778 6.720361 7.222418 4.100436 2.501768 8.838743 4.356354 6.299093 0.000000 9.531117 4.909456 9.543977 6.184408 5.473632 7.691392 6.016932 6.248450 3.947679 7.602965 3.450095 8.296087 4.686269 5.986486 3.443927 8.527737 2.176191 7.120874 8.327269 2.183110 1.095200 9.719920 6.035545 5.911654 8.018196 8.345040 6.482170 6.754518 5.078025 4.347869 9.552204 2.532984 7.202824 2.516128 0.000000 6.843100 8.336891 2.134297 7.566129 6.686101 7.684146 7.407590 5.217643 7.064642 5.135033 7.505417 6.488016 7.674874 4.236131 7.402930 4.090524 8.194815 2.884357 2.779377 8.103793 8.473536 1.107382 8.598256 7.202449 8.194981 8.453961 6.492272 8.262997 4.743875 7.384145 4.543615 8.725048 2.388699 8.586032 9.192342 0.000000 6.851457 9.161291 2.134344 7.716798 6.663001 7.692178 7.918186 5.211549 7.185490 5.134286 7.937987 6.495790 8.300511 4.229876 7.316649 4.092374 8.700714 2.880365 2.777939 8.140818 8.794616 1.107475 8.694247 6.904916 7.965781 8.572584 7.125766 8.836111 4.741953 7.029822 4.551179 9.407298 2.389856 8.481586 9.565612 1.811068 0.000000 6.992684 9.720754 2.047558 8.474362 7.674641 8.282337 8.474817 6.141563 8.313053 5.723627 8.895019 6.913769 8.986312 5.370896 8.670835 4.427538 9.724660 3.965004 3.326445 9.521616 10.016010 1.099528 9.532182 8.042210 8.684941 9.007089 7.533425 9.258551 6.044589 8.496961 4.519247 10.305168 3.686574 9.977746 10.797767 1.804039 1.804279 0.000000 C19H16O3 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 0 276.20149999999984 AuxInfo=1/0/N:22,21,20,17,15,18,14,7,6,16,4,19,11,9,8,10,13,12,5,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1/rA:38O1O1OCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s8;s9;s1s6s10;s2s7s11;s8;s9;s10;s11;s14;s3s16s18;s15;s17s20;s3;s4;s5;s6;s6;s7;s7;s14;s15;s16;s17;s18;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4175840 0.2067237 0.1641766 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= 13530 NPrTT= 69888 LenC2= 12009 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 3.91D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 246 246 246 246 247 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -957.729062927098 -957.831060420633 -0.101997493535 -957.896244236680 -0.065183816047 -957.390691288358 0.505552948322 -958.020384573519 -0.629693285161 -958.056735616022 -0.036351042503 -958.058293025108 -0.001557409086 -958.058358003913 -0.000064978805 -958.058367195833 -0.000009191920 -958.058191569190 0.000175626644 -958.058192016566 -0.000000447377 -958.058192290427 -0.000000273861 -958.058193206811 -0.000000916384 -958.058193241154 -0.000000034343 -958.058193243867 -0.000000002713 -958.058193245201 -0.000000001334 -958.058193245245 -0.000000000044 -958.058193245247 -0.000000000002 -958.058193245 18 9.533377406307e+02 -5.651594956671e+03 2.030361037960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428971. IVT= 212578 IEndB= 212578 NGot= 939524096 MDV= 431192138 LenX= 431192138 LenY= 431128193 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= 31878 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516227684. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 5.12D+02 9.35D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.38D+02 1.58D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 5.83D-01 5.44D-02. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 3.74D-04 2.00D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 7.33D-08 2.57D-05. 12 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 7.91D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 2.59D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 560 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.540 -14.158 229.266 -2.978 10.212 154.344 425.686 -56.948 463.362 -0.262 45.488 322.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4050.200S Tue Mar 6 17:47:14 2018 -18.80221 -18.75417 -18.75403 -9.99120 -9.99086 -9.97739 -9.95940 -9.93801 -9.93440 -9.93238 -9.92904 -9.92825 -9.92760 -9.92685 -9.92488 -9.92352 -9.92306 -9.92095 -9.91996 -9.91444 -9.91276 -9.90888 -0.97872 -0.94941 -0.94891 -0.81479 -0.79371 -0.76772 -0.71688 -0.71224 -0.69703 -0.69554 -0.66698 -0.65819 -0.63139 -0.58487 -0.57729 -0.56207 -0.55734 -0.53563 -0.50798 -0.48924 -0.46948 -0.46394 -0.45239 -0.44257 -0.44097 -0.42215 -0.41833 -0.41562 -0.40284 -0.39889 -0.39390 -0.38899 -0.38478 -0.37710 -0.36801 -0.36330 -0.36226 -0.35942 -0.34868 -0.34594 -0.33668 -0.33130 -0.32043 -0.31291 -0.30478 -0.29963 -0.29550 -0.28729 -0.28081 -0.24331 -0.24201 -0.23926 -0.20508 -0.20353 -0.20178 -0.10386 -0.09725 -0.05559 -0.04472 -0.01501 -0.00584 0.03524 0.07120 0.07916 0.08248 0.08746 0.09040 0.10217 0.10496 0.11095 0.11701 0.11913 0.12726 0.13483 0.14172 0.14457 0.15195 0.15494 0.15642 0.15894 0.16040 0.16412 0.17333 0.17651 0.19071 0.19519 0.20216 0.20593 0.20807 0.21006 0.22037 0.22313 0.22594 0.24144 0.24696 0.25303 0.26396 0.27098 0.27464 0.27715 0.28020 0.28579 0.29147 0.29831 0.30330 0.30877 0.31430 0.31912 0.32904 0.33243 0.33928 0.33986 0.34456 0.35396 0.35722 0.36529 0.36987 0.37326 0.38391 0.38718 0.39424 0.39685 0.39893 0.40079 0.41301 0.41706 0.42486 0.43509 0.43705 0.44274 0.45064 0.45699 0.46548 0.47299 0.48181 0.49489 0.49874 0.50171 0.51534 0.52615 0.53869 0.54022 0.54669 0.54830 0.57100 0.57960 0.58449 0.60482 0.61235 0.61499 0.62009 0.65189 0.66406 0.68629 0.69413 0.70124 0.71459 0.73824 0.75729 0.76712 0.77430 0.78818 0.80445 0.80665 0.81998 0.84503 0.85237 0.85628 0.86703 0.87249 0.88764 0.90534 0.92118 0.92988 0.94611 0.95542 0.98110 0.99396 0.99786 1.01001 1.03713 1.03889 1.05247 1.06140 1.06395 1.07394 1.09393 1.10011 1.12932 1.14187 1.15798 1.17181 1.18805 1.20312 1.21623 1.23510 1.24085 1.28687 1.31466 1.36794 1.37565 1.43606 1.47479 1.47855 1.50355 1.69892 1.70736 1.78859 22.27130 22.38237 22.48981 22.50437 22.51984 22.56259 22.56633 22.57803 22.59018 22.60456 22.66343 22.67437 22.68875 22.69464 22.70010 22.71501 22.72821 22.77513 22.79238 41.54838 41.55563 41.56149 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 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 -0.211358 -0.205748 -0.256511 -0.137577 -0.385214 -0.563454 -0.550159 0.336522 0.459886 0.127787 0.124195 0.031846 -0.023033 -0.379048 -0.438351 -0.519576 -0.374224 -0.381448 0.335902 -0.238310 -0.237222 -0.535594 0.239125 0.251902 0.244431 0.258568 0.266432 0.254698 0.252922 0.253183 0.304588 0.283453 0.245978 0.234011 0.237708 0.222640 0.220826 0.250223 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 -0.211358 -0.205748 -0.256511 0.101548 -0.133312 -0.060455 -0.029029 0.336522 0.459886 0.127787 0.124195 0.031846 -0.023033 -0.126126 -0.185168 -0.214988 -0.090771 -0.135470 0.335902 -0.004299 0.000486 0.158095 0.00000 2.66124126e-01 -2.18723808e+00 -1.29753779e+00 2.47539892e+02 -1.41579201e+01 2.29266235e+02 -2.97774895e+00 1.02121179e+01 1.54343805e+02 -12.1846 -5.3202 -0.0010 -0.0006 -0.0004 7.0487 32.8009 52.2007 61.6918 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7118 52.1783 61.6804 79.2380 96.4175 126.2084 148.3152 174.7471 193.5803 221.2454 234.9936 257.8587 280.3974 287.8880 302.2540 331.1541 385.9954 403.2528 418.4284 423.3040 458.5946 481.4062 503.5292 521.8743 529.1652 553.0987 560.5223 575.8665 604.3961 626.5277 639.6491 682.5611 692.8015 711.5488 737.2848 760.0905 776.3876 804.6089 831.5623 847.7046 869.0142 891.7340 902.4426 911.6935 934.9503 961.7006 968.4544 981.3268 1001.5165 1008.4399 1017.6531 1028.8572 1052.6386 1074.4210 1086.4964 1111.5264 1112.8045 1131.0861 1152.1574 1162.2697 1169.8972 1173.4743 1200.9719 1207.5415 1219.1095 1223.8074 1243.7022 1258.8243 1275.3719 1278.2094 1285.4847 1295.2024 1312.3407 1349.2674 1360.9291 1381.6740 1386.0433 1419.8152 1431.1112 1434.1888 1437.6312 1441.8775 1468.4911 1471.9273 1472.6825 1482.0590 1564.7028 1572.3348 1585.4837 1587.3975 1617.3298 1626.3920 2944.3090 2960.3819 2961.9903 2977.3075 2998.4193 3049.1310 3054.2156 3058.3229 3118.0154 3128.9488 3136.6576 3143.3205 3150.2433 3164.5449 3165.8750 3166.3445 7.0778 5.7503 5.1572 3.7042 4.1246 4.4687 3.5113 4.4953 3.6873 2.6155 1.4528 3.9146 4.7663 3.7168 5.4903 4.9863 5.1141 3.5054 3.4589 3.9291 5.5489 4.5609 6.5868 3.6272 3.6137 4.2896 5.6475 3.2040 4.0885 3.5469 4.6391 5.0242 5.7213 3.4711 4.0505 2.9612 1.7846 1.9841 2.1538 2.9408 4.0376 2.5298 1.5382 2.4485 1.6147 1.3740 2.5717 1.4375 3.9858 1.3928 3.4306 2.6971 2.8538 2.1665 2.0345 1.8270 1.2688 1.6279 1.3498 1.3705 1.7248 1.0830 2.0446 1.5247 1.8534 2.3323 1.8818 1.5711 1.7877 2.3461 1.8149 1.5293 1.7307 1.4906 1.5898 6.4825 6.4991 3.1154 1.1672 1.1368 1.2868 2.0212 1.0522 1.1234 2.5394 2.4183 6.9571 8.0497 9.7693 7.4673 7.4980 7.3486 1.0819 1.0331 1.0666 1.0658 1.0831 1.1041 1.0938 1.0950 1.0878 1.0992 1.0888 1.0875 1.0933 1.0938 1.0996 1.0935 0.0045 0.0092 0.0116 0.0137 0.0226 0.0419 0.0455 0.0809 0.0814 0.0754 0.0473 0.1534 0.2208 0.1815 0.2955 0.3222 0.4489 0.3358 0.3568 0.4148 0.6876 0.6228 0.9840 0.5820 0.5962 0.7732 1.0454 0.6260 0.8800 0.8203 1.1183 1.3791 1.6179 1.0354 1.2973 1.0080 0.6338 0.7568 0.8775 1.2451 1.7965 1.1852 0.7381 1.1991 0.8316 0.7487 1.4211 0.8156 2.3555 0.8345 2.0933 1.6821 1.8631 1.4735 1.4150 1.3299 0.9257 1.2271 1.0557 1.0908 1.3909 0.8787 1.7375 1.3099 1.6230 2.0581 1.7150 1.4668 1.7133 2.2584 1.7670 1.5115 1.7562 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