Gaussian 09 GINC-KIMIK2063 CBGUSER 000230168 EM64L-G09RevD.01 4-Jan-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 212.15929999999992 0 1 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28138.inp" -scrdir="/scratch/" chk=000230168.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 000230168 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 12 12 4 5 6 18 7 19 8 20 21 10 11 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.4777 1.3699 1.2113 1.5426 1.5413 1.5531 1.1185 1.532 1.1154 1.5344 1.1085 1.1055 1.5338 1.5351 1.1188 1.5337 1.1074 1.1074 1.5341 1.106 1.1063 1.1048 1.1092 1.0939 1.0953 1.1011 1.0951 1.0955 1.0954 1.5039 1.5328 1.1118 1.1115 1.5329 1.1082 1.1106 1.5354 1.1071 1.1073 1.5268 1.1081 1.1078 1.096 1.096 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 20 3 3 3 10 10 11 4 4 4 9 9 23 5 5 5 9 9 25 7 7 7 8 8 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 2 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 6 18 6 18 18 3 7 19 7 19 19 8 20 21 20 21 21 10 11 22 11 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 118.7634 109.6995 111.63 106.875 111.5891 108.5672 108.3106 107.1656 105.3683 108.0305 113.3727 111.4928 111.0085 111.1972 109.116 110.2541 109.7232 109.9159 106.5189 111.3816 111.033 107.841 109.4473 108.4506 108.5986 112.1675 108.9379 109.3939 110.1906 109.6913 106.2823 110.7813 109.8126 110.1171 109.8866 110.1083 106.0261 111.2771 110.0631 108.973 110.3742 109.4908 106.5364 112.0891 111.1618 111.812 107.2526 107.688 106.5483 111.6599 110.9861 111.79 107.2826 107.6059 107.2817 122.2413 108.5987 129.1544 110.8721 108.4279 110.3258 110.6547 110.9543 105.4441 111.2461 109.8197 109.5348 110.1899 110.3379 105.5565 111.2294 110.134 110.0983 109.7603 109.6974 105.7774 111.6549 109.866 109.9155 109.7204 109.7238 105.7922 111.1309 111.6617 111.6833 107.3484 107.3743 107.4075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 12 12 12 4 4 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 2 2 2 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 7 19 2 13 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 10 11 22 10 11 22 10 11 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 45 -117.8087 121.1602 2.4442 0.3033 -178.9144 -62.7441 53.0839 179.2349 61.4779 177.3059 -56.5431 179.7371 -64.435 61.7161 -56.4298 64.7354 -178.6074 179.3244 -59.5104 57.1468 60.0272 -178.8076 -62.1504 55.9569 178.2075 -62.9289 179.1108 -58.6386 60.2251 -61.4399 60.8106 179.6743 65.1968 -172.5395 -56.7521 -51.6896 70.574 -173.6386 -178.0973 -55.8337 59.9538 58.9022 -179.5345 -63.1448 -61.9065 59.6568 176.0466 -178.7244 -57.161 59.2287 56.9668 176.9884 -64.0714 -66.1944 53.8272 172.7675 175.4877 -64.4907 54.4496 -60.399 179.951 60.2151 62.9683 -56.6817 -176.4176 -178.806 61.544 -58.1919 52.4068 175.089 -68.4247 -69.1417 53.5405 170.0267 174.1859 -63.1319 53.3543 -56.1594 -178.6624 64.3678 -177.6792 59.8178 -57.152 65.8927 -56.6103 -173.5802 -144.1122 94.2222 -20.7864 36.7412 -84.9245 160.067 -175.7646 61.9766 -53.514 -55.414 -177.6729 66.8366 61.2722 -60.9867 -176.4773 -179.6734 -57.754 58.5114 -57.629 64.2904 -179.4442 58.5418 -179.5388 -63.2734 -179.9296 -57.9589 58.0611 57.9341 179.9049 -64.0752 -57.8815 64.0892 -179.8908 179.9996 60.1668 -60.1201 57.9451 -61.8878 177.8253 -57.8808 -177.7136 61.9995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 11114 LenP2D= 35084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.53D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00239 0.00294 0.00306 0.00329 0.00343 0.00360 0.00410 0.00436 0.00488 0.00578 0.00699 0.01879 0.01926 0.02102 0.03379 0.03447 0.03489 0.03509 0.03537 0.03643 0.03790 0.03875 0.04094 0.04421 0.04525 0.04771 0.04788 0.04792 0.04814 0.04839 0.04938 0.05001 0.05135 0.05300 0.05326 0.05348 0.05492 0.05553 0.05561 0.05585 0.05658 0.05707 0.06354 0.06623 0.07764 0.07970 0.08106 0.08220 0.08260 0.08278 0.08379 0.08385 0.08559 0.09550 0.10107 0.11915 0.12158 0.12238 0.12241 0.13071 0.13190 0.15110 0.15637 0.15859 0.15990 0.16001 0.16008 0.16016 0.16023 0.16046 0.16120 0.17040 0.17596 0.18673 0.20700 0.21682 0.21899 0.21939 0.22577 0.23571 0.23955 0.25070 0.26209 0.27249 0.27719 0.28081 0.28541 0.28839 0.28916 0.28931 0.29022 0.29163 0.29560 0.29653 0.30091 0.30777 0.31704 0.31775 0.32108 0.32353 0.32435 0.32526 0.32651 0.32762 0.32797 0.32812 0.32829 0.32845 0.32870 0.32899 0.32921 0.32970 0.33048 0.33164 0.33239 0.33416 0.33785 0.34135 0.34150 0.34167 0.34199 0.34241 0.34337 0.34447 0.35438 0.43498 0.50870 0.88856 RFO step: Lambda=-1.71876110D-08. 1 2 0.00089563 0.00000062 0.00000038 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 2.85723 2.63962 2.37079 2.92355 2.93680 2.95369 2.10688 2.91098 2.08557 2.92545 2.09461 2.08848 2.92987 2.92775 2.09689 2.91928 2.09720 2.09056 2.91964 2.09238 2.09866 2.09170 2.09279 2.09380 2.08982 2.08663 2.09376 2.08971 2.08617 2.87417 2.91895 2.09818 2.08661 2.91815 2.09447 2.09054 2.92124 2.09833 2.09869 2.91769 2.09553 2.09585 2.08909 2.09094 2.09105 2.04941 1.92428 1.96578 1.83693 1.97232 1.88336 1.87343 1.86414 1.88563 1.86566 1.98252 1.94623 1.91430 1.96068 1.89545 1.91883 1.90935 1.90628 1.87106 1.96016 1.94780 1.87132 1.90719 1.88585 1.88888 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0.00108 -0.00005 -0.00007 -0.00008 -0.00007 -0.00010 -0.00011 -0.00008 -0.00011 -0.00012 -0.00027 -0.00026 -0.00027 -0.00024 -0.00023 -0.00024 -0.00021 -0.00020 -0.00021 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 0.00004 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 2.85703 2.63967 2.37074 2.92363 2.93680 2.95363 2.10687 2.91101 2.08558 2.92544 2.09462 2.08848 2.92993 2.92778 2.09690 2.91927 2.09720 2.09054 2.91964 2.09238 2.09865 2.09169 2.09280 2.09378 2.08980 2.08664 2.09374 2.08969 2.08615 2.87411 2.91902 2.09817 2.08660 2.91815 2.09446 2.09054 2.92123 2.09832 2.09869 2.91769 2.09553 2.09585 2.08908 2.09093 2.09104 2.04945 1.92427 1.96574 1.83689 1.97237 1.88333 1.87351 1.86416 1.88577 1.86572 1.98242 1.94621 1.91422 1.96075 1.89547 1.91879 1.90934 1.90625 1.87104 1.96010 1.94795 1.87134 1.90719 1.88579 1.88884 1.96007 1.87598 1.90525 1.91152 1.94353 1.86381 1.94449 1.91716 1.90728 1.92384 1.90601 1.86318 1.92936 1.91782 1.90583 1.93038 1.90797 1.87142 1.93462 1.92392 1.96830 1.87636 1.88463 1.87255 1.93383 1.92602 1.96388 1.87793 1.88465 1.87435 2.15650 1.93157 2.19505 1.97237 1.86828 1.90317 1.90655 1.95095 1.85715 1.95882 1.90897 1.90121 1.91351 1.92217 1.85626 1.97235 1.91565 1.90790 1.90464 1.90483 1.85475 1.96991 1.90499 1.90546 1.91291 1.91247 1.85450 1.94606 1.93679 1.93749 1.88117 1.88126 1.87831 -2.46939 1.67493 -0.38413 0.05315 -3.07644 -1.17799 0.89916 3.07276 1.04280 3.11994 -0.98964 3.07853 -1.12751 1.04609 -0.92689 1.18749 -3.05359 3.13919 -1.02961 1.01250 1.07051 -3.09830 -1.05619 0.91527 3.06394 -1.15360 3.11028 -1.02423 1.04141 -1.09852 1.05016 3.11580 1.14081 -3.03883 -1.02347 -0.92393 1.17963 -3.08820 -3.11468 -1.01112 1.00424 0.98352 3.12042 -1.12422 -1.12289 1.01401 3.05256 3.11734 -1.02894 1.00960 0.99738 3.07272 -1.11808 -1.17402 0.90132 2.99370 3.05771 -1.15013 0.94226 -1.00839 -3.08652 1.10346 1.17011 -0.90802 -3.00122 -3.06354 1.14151 -0.95168 0.94134 3.07681 -1.15833 -1.14155 0.99392 3.04196 3.08418 -1.06354 0.98450 -0.97224 -3.10034 1.12615 -3.10529 1.04979 -1.00690 1.13624 -0.99186 -3.04855 -2.59541 1.58806 -0.41438 0.55851 -1.54121 2.73954 -3.00606 1.14940 -0.87278 -0.92835 -3.05608 1.20493 1.12226 -1.00547 -3.02765 -3.10828 -0.97795 1.04992 -0.98314 1.14719 -3.10813 1.05357 -3.09928 -1.07141 -3.12210 -0.99051 1.02972 1.02460 -3.12700 -1.10677 -0.99539 1.13620 -3.12675 -3.13580 1.05009 -1.03791 1.02026 -1.07704 3.11815 -1.00837 -3.10568 1.08952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000005 0.005825 0.000896 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.395532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 4 12 12 4 5 6 18 7 19 8 20 21 10 11 22 9 23 24 9 25 26 27 28 29 30 31 32 33 34 13 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 1.512 1.3968 1.2546 1.5471 1.5541 1.563 1.1149 1.5404 1.1036 1.5481 1.1084 1.1052 1.5504 1.5493 1.1096 1.5448 1.1098 1.1063 1.545 1.1072 1.1106 1.1069 1.1075 1.108 1.1059 1.1042 1.108 1.1058 1.104 1.5209 1.5446 1.1103 1.1042 1.5442 1.1083 1.1063 1.5459 1.1104 1.1106 1.544 1.1089 1.1091 1.1055 1.1065 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 4 4 4 5 5 6 1 1 1 3 3 7 3 3 3 8 8 20 3 3 3 10 10 11 4 4 4 9 9 23 5 5 5 9 9 25 7 7 7 8 8 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 2 12 12 12 14 14 35 13 13 13 15 15 37 14 14 14 16 16 39 15 15 15 17 17 41 16 16 16 43 43 44 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 12 5 6 18 6 18 18 3 7 19 7 19 19 8 20 21 20 21 21 10 11 22 11 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 43 44 45 44 45 45 117.4223 110.2531 112.6311 105.2485 113.0057 107.9084 107.3396 106.8071 108.0386 106.8942 113.5902 111.5109 109.6814 112.3388 108.6014 109.9409 109.3977 109.2216 107.2041 112.3088 111.6009 107.2188 109.2741 108.0515 108.2246 112.3046 107.4848 109.1605 109.5214 111.3574 106.7892 111.4108 109.8471 109.2773 110.2266 109.2072 106.7526 110.543 109.8832 109.1961 110.6027 109.3175 107.226 110.8449 110.2308 112.7788 107.5049 107.9803 107.2905 110.7973 110.3548 112.5264 107.5965 107.9818 107.3903 123.5602 110.6694 125.7664 113.0115 107.0411 109.0394 109.2436 111.7829 106.4037 112.2324 109.3749 108.9341 109.6359 110.1323 106.3546 113.0077 109.7593 109.3148 109.1264 109.1383 106.2695 112.8682 109.1475 109.1735 109.6025 109.5766 106.2554 111.5011 110.97 111.0099 107.7828 107.7883 107.619 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 12 12 12 4 4 5 5 5 6 6 6 18 18 18 4 4 4 6 6 6 18 18 18 4 4 4 5 5 5 18 18 18 1 1 1 3 3 3 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 11 11 11 22 22 22 3 3 3 10 10 10 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 2 2 2 12 12 12 35 35 35 36 36 36 13 13 13 37 37 37 38 38 38 14 14 14 39 39 39 40 40 40 15 15 15 41 41 41 42 42 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 7 19 2 13 1 7 19 1 7 19 1 7 19 8 20 21 8 20 21 8 20 21 10 11 22 10 11 22 10 11 22 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 43 44 45 43 44 45 43 44 -141.3808 96.0697 -21.9051 3.0574 -176.2567 -67.492 51.5123 176.0624 59.7481 178.7524 -56.6975 176.3846 -64.6112 59.9389 -53.1085 68.0336 -174.96 179.8595 -58.9984 58.008 61.3384 -177.5194 -60.5131 52.4021 175.5091 -66.1408 178.1672 -58.7258 59.6242 -62.9816 60.1255 178.4755 65.3706 -174.1053 -58.634 -52.9263 67.5978 -176.9309 -178.4569 -57.9327 57.5385 56.3602 178.7956 -64.4038 -64.324 58.1114 174.9119 178.6204 -58.9443 57.8563 57.1367 176.0406 -64.071 -67.2678 51.6361 171.5245 175.188 -65.9082 53.9802 -57.7919 -176.8587 63.2081 67.0261 -52.0408 -171.9739 -175.5386 65.3945 -54.5387 53.928 176.2809 -66.3725 -65.4124 56.9405 174.2871 176.7023 -60.9448 56.4018 -55.7105 -177.6411 64.5174 -177.9271 60.1423 -57.6993 65.0947 -56.8359 -174.6774 -148.7673 90.921 -23.8026 31.9372 -88.3745 156.9019 -172.2317 65.8597 -50.0017 -53.1866 -175.0952 69.0435 64.3052 -57.6034 -173.4647 -178.0759 -56.0178 60.1715 -56.3161 65.7419 -178.0688 60.3773 -177.5646 -61.3753 -178.8857 -56.7535 58.9966 58.702 -179.1658 -63.4157 -57.0337 65.0984 -179.1515 -179.6669 60.1664 -59.4663 58.4569 -61.7098 178.6575 -57.776 -177.9426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261494 0.000000 2.430817 3.794234 0.000000 1.477696 2.740611 1.542640 0.000000 2.909296 4.847715 1.541273 2.521546 0.000000 2.939367 3.681510 1.553065 2.560859 2.559109 0.000000 2.393842 3.819092 2.569397 1.531983 2.959800 3.941054 0.000000 3.506187 5.553777 2.537777 2.949941 1.534446 3.921686 2.532401 0.000000 2.934450 4.905795 2.990260 2.544045 2.525522 4.426905 1.533672 1.534070 0.000000 3.527275 3.288396 2.549813 2.998389 3.919964 1.533819 4.444798 5.087587 5.340772 0.000000 4.348877 5.188115 2.545591 3.919193 3.017377 1.535135 5.114761 4.427210 5.341163 2.505421 0.000000 1.369935 1.211261 3.462019 2.451227 4.173984 3.495284 3.453480 4.871948 4.217978 3.621945 4.975649 0.000000 2.335086 2.455456 4.581374 3.736124 4.921762 4.499800 4.539237 5.617480 4.944072 4.826546 5.828815 1.503903 0.000000 3.596490 2.949665 5.535417 4.865762 6.014049 5.045403 5.885379 6.921224 6.388137 5.119882 6.258849 2.500720 1.532753 0.000000 4.807095 4.422267 6.832149 6.191140 7.082734 6.370364 7.067648 7.928451 7.366811 6.581816 7.470834 3.860839 2.530238 1.532936 0.000000 6.083294 5.353277 7.919847 7.380074 8.276122 7.222694 8.391602 9.252426 8.778277 7.254368 8.207639 5.031957 3.894970 2.532169 1.535398 0.000000 7.321056 6.773763 9.228272 8.690505 9.430032 8.582835 9.600299 10.345339 9.848202 8.721828 9.506422 6.353844 5.063696 3.892775 2.533484 1.526764 0.000000 3.386288 4.481511 1.118461 2.152300 2.173542 2.180461 2.819586 2.769241 3.354532 2.790494 2.779500 4.359062 5.596350 6.530893 7.879333 8.933804 10.277824 0.000000 2.109000 2.243951 2.210100 1.115352 3.507017 2.806896 2.194571 3.973885 3.515704 2.624986 4.227906 2.486557 3.964183 4.881563 6.320083 7.381350 8.773699 2.519903 0.000000 2.572161 4.644495 2.173322 2.790174 1.108509 2.788704 3.335038 2.175173 2.784383 4.203957 3.368767 3.762338 4.203416 5.285169 6.210253 7.430580 8.502511 3.090492 3.811874 0.000000 3.910110 5.715367 2.185731 3.488534 1.105517 2.786268 3.980013 2.175405 3.485237 4.218894 2.631716 5.091312 5.789440 6.745309 7.779927 8.881190 10.016748 2.524158 4.363007 1.774216 0.000000 2.578756 3.388075 2.174458 2.806076 2.781767 1.118750 4.210181 4.202720 4.560615 2.165724 2.168812 2.965307 3.674758 4.130168 5.365103 6.222137 7.538149 3.094043 3.162728 2.546855 3.115405 0.000000 3.361411 4.467016 2.895261 2.162045 3.439923 4.312068 1.107384 2.859937 2.179636 4.643551 5.345684 4.330138 5.541631 6.815873 8.068437 9.342621 10.599577 2.697374 2.491196 4.078583 4.299265 4.821141 0.000000 2.596061 3.652888 3.513559 2.167958 3.937823 4.722642 1.107413 3.487842 2.173264 5.048055 6.026350 3.342130 4.325690 5.703514 6.816955 8.169464 9.333711 3.833928 2.524707 4.113529 5.002082 4.846933 1.772093 0.000000 4.272052 6.441185 3.495984 3.961936 2.174409 4.727300 3.489890 1.105954 2.175027 6.020228 5.041912 5.634491 6.162313 7.477147 8.330070 9.680702 10.662318 3.774989 5.025278 2.507669 2.493053 4.879513 3.858952 4.323415 0.000000 4.256221 6.086190 2.811993 3.355271 2.178547 4.241086 2.830966 1.106277 2.178104 5.254186 4.585501 5.579411 6.495896 7.765565 8.865380 10.153977 11.306942 2.581499 4.205491 3.093596 2.511118 4.768764 2.713973 3.850879 1.767070 0.000000 3.937633 5.784016 3.989402 3.496786 3.488384 5.477292 2.176098 2.180412 1.104838 6.332011 6.333031 5.146233 5.826130 7.313515 8.228984 9.679621 10.696252 4.167428 4.348342 3.797616 4.330630 5.660638 2.478277 2.532024 2.517519 2.500659 0.000000 2.645784 4.751082 3.414026 2.851485 2.801619 4.631280 2.165291 2.172332 1.109152 5.619257 5.615036 3.855958 4.267430 5.754410 6.571524 8.031805 9.003370 4.054884 3.861026 2.602329 3.795663 4.491448 3.083855 2.454186 2.489013 3.090321 1.774390 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5.184176 7.785718 7.495574 7.184858 0.000000 2.436826 3.303884 4.589760 3.942189 4.763225 4.518501 4.744325 5.480168 4.917280 5.008861 5.773304 2.151328 1.104186 2.207033 2.875496 4.296045 5.340010 5.651205 4.352059 3.947417 5.602583 3.630586 5.782737 4.681040 5.914989 6.423477 5.817925 4.141885 5.957527 5.418225 4.453074 6.657482 6.097641 5.842010 1.773262 0.000000 3.867131 3.187719 5.782555 5.053410 6.499857 5.249962 6.135452 7.396466 6.813059 5.004396 6.535123 2.853120 2.179507 1.108344 2.182503 2.796701 4.246216 6.682863 4.897890 5.900729 7.266780 4.481992 6.989317 5.925355 8.041884 8.161049 7.725606 6.260334 5.958148 5.083570 4.194944 7.375566 6.531301 6.948455 3.093010 2.527422 0.000000 4.071461 2.656220 6.272289 5.154624 7.027530 6.121451 5.889926 7.605786 6.692459 5.796316 7.573801 2.722578 2.172252 1.106265 2.187325 2.835348 4.263235 7.077510 4.894728 6.526337 7.954049 5.525554 6.725466 5.371601 8.295050 8.326713 7.429834 6.153462 6.571343 6.115774 4.804717 8.283603 7.748425 8.021172 2.561256 3.103197 1.772782 0.000000 4.992836 4.990244 7.153777 6.466627 7.365596 6.824925 7.245186 8.094636 7.454380 7.045062 7.983290 4.239993 2.781429 2.185619 1.110388 2.178867 2.805768 8.200450 6.667774 6.482393 8.130705 5.850988 8.277963 6.977988 8.443763 9.060070 8.259031 6.589863 8.059773 7.173028 6.379467 8.947353 8.052428 8.074311 3.029860 2.644974 2.557128 3.103461 0.000000 5.185087 4.675464 7.583998 6.573849 7.875429 7.535778 7.073983 8.332544 7.391439 7.634702 8.874339 4.174932 2.807489 2.180019 1.110581 2.179164 2.792884 8.551435 6.682711 7.100487 8.789608 6.705722 8.088081 6.548266 8.737121 9.252303 8.032362 6.541068 8.529307 7.938725 6.798766 9.729459 9.082103 9.041535 2.534688 3.239728 3.097051 2.527640 1.776884 0.000000 6.475246 5.239972 8.669796 7.679294 9.321708 8.303305 8.438495 9.984021 9.106711 7.952161 9.625252 5.221047 4.242107 2.793016 2.178042 1.108907 2.182280 9.535812 7.446340 8.668705 10.180265 7.554865 9.310232 7.902939 10.565017 10.785271 9.828212 8.431622 8.808409 8.018211 7.023388 10.443107 9.606725 10.020452 4.444933 4.824233 3.093333 2.597918 3.092582 2.538159 0.000000 6.334826 5.540045 8.311112 7.602473 8.906240 7.681280 8.594560 9.795653 9.166317 7.409262 8.827285 5.287232 4.233999 2.811109 2.178506 1.109077 2.182073 9.238637 7.450578 8.179142 9.628446 6.823355 9.489195 8.273771 10.330701 10.631709 10.021624 8.475628 8.376454 7.283519 6.640468 9.736344 8.657723 9.171369 4.748856 4.453418 2.574361 3.176799 2.526878 3.093247 1.774332 0.000000 8.409818 7.577369 10.577298 9.756582 11.027913 10.079598 10.548205 11.767757 10.996927 9.888227 11.239795 7.323980 6.080267 4.774574 3.538185 2.203902 1.105498 11.537283 9.664357 10.216973 11.796539 9.180587 11.499007 10.083899 12.196745 12.671361 11.734724 10.185464 10.845747 9.804807 9.084603 12.173183 11.103765 11.496117 6.214720 6.318019 4.927750 4.959036 3.818992 3.812585 2.532379 2.527778 0.000000 7.701861 7.012275 10.032737 9.095242 10.337604 9.784369 9.669854 10.883116 9.987425 9.766003 11.032561 6.652341 5.302137 4.274903 2.843801 2.197941 1.106480 11.013640 9.123259 9.502377 11.185199 8.886449 10.668790 9.126111 11.240352 11.823313 10.619391 9.108250 10.705261 9.873144 8.931723 11.949957 11.069112 11.204228 5.141853 5.586673 4.806706 4.469345 3.176443 2.608334 2.545783 3.108175 1.787061 0.000000 7.577893 7.237825 9.717430 9.025182 9.955657 9.254928 9.801523 10.702327 10.035036 9.324148 10.335182 6.700266 5.289915 4.283487 2.838966 2.198487 1.106535 10.751104 9.123114 9.047998 10.675719 8.265049 10.821110 9.445611 11.011046 11.675843 10.792401 9.141490 10.348423 9.281103 8.630010 11.329717 10.247751 10.441805 5.401575 5.260816 4.486474 4.829375 2.616856 3.147641 3.108792 2.550770 1.787167 1.786032 0.000000 0.7081096 0.1797892 0.1632154 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10944 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.57D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.360439855708 -737.446007703105 -0.085567847397 -737.756056294072 -0.310048590967 -736.720829208772 1.035227085300 -737.740418915576 -1.019589706804 -737.862002848463 -0.121583932887 -737.862559074359 -0.000556225896 -737.862825746315 -0.000266671956 -737.862845898659 -0.000020152344 -737.862953044817 -0.000107146157 -737.862953444546 -0.000000399730 -737.862953410170 0.000000034376 -737.862953582016 -0.000000171846 -737.862953618205 -0.000000036189 -737.862953618531 -0.000000000326 -737.862953618560 -0.000000000029 -737.862953618572 -0.000000000012 -737.862953619 17 7.345918770003e+02 -4.321052695658e+03 1.546628224333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.02753268e-02 4.27646135e-01 5.21419571e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008041640 0.011213447 0.014441017 -0.006890423 -0.041155762 -0.052009823 -0.000399081 -0.003556838 0.001964207 0.007954376 -0.000447313 -0.010394544 0.003675447 0.000401073 0.003934074 -0.000681248 -0.000328311 -0.000720719 0.000892152 0.002446642 -0.007474720 0.001261234 0.005174157 0.006470935 -0.001754471 0.006941041 0.001173647 -0.009290336 -0.000803278 -0.004634526 -0.002748991 0.000428741 0.004900428 -0.004430936 0.035019913 0.039631462 -0.005869257 0.001455946 0.004087941 -0.003135399 0.000532270 -0.003883308 0.001087267 -0.004776528 -0.001167022 -0.000868732 -0.000460409 0.000119111 -0.005045899 -0.003858286 0.001300035 -0.003150203 0.000034282 0.000846254 0.001718743 0.005159824 0.005609351 -0.000100648 0.000144245 -0.000778861 0.000799772 0.001156188 -0.001097886 0.004940412 -0.000377245 -0.001512388 0.001681382 -0.001141737 0.000507714 -0.000144961 -0.001622788 -0.000794320 -0.000006057 0.001138658 0.000958303 0.001718834 -0.001321458 -0.001944882 0.000584127 0.001253441 -0.001197695 0.001203925 -0.000910548 0.000121160 0.008867169 -0.000025616 -0.002932945 -0.001524469 -0.006495828 0.003230406 -0.000483284 -0.001311922 -0.001182995 0.006922554 -0.000315904 -0.004407183 -0.002813343 -0.006025795 0.001318813 0.000631685 0.001423683 0.005402101 -0.000507358 -0.002720404 -0.000934729 0.001465392 -0.002403278 -0.005077770 0.000009345 0.000548835 0.001356791 -0.000034354 0.001774970 0.001850719 0.000638848 -0.000289372 0.002062578 -0.000745064 0.000610087 -0.001953415 0.000451343 0.000795871 -0.000984779 0.001232118 0.000173038 0.000702997 -0.004692158 -0.004799264 0.000912222 -0.002530639 0.004979974 -0.003923044 0.002069544 0.002341559 0.006105288 0.052009823 0.008152999 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.872822456553 -737.872845839129 -0.000023382576 -737.872845807326 0.000000031803 -737.872845909001 -0.000000101675 -737.872845985063 -0.000000076062 -737.872845987790 -0.000000002727 -737.872845987836 -0.000000000046 -737.872845987817 0.000000000020 -737.872845988 8 7.339188448527e+02 -4.264855870689e+03 1.518953010904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022734. IVT= 174580 IEndB= 174580 NGot= 402653184 MDV= 73478879 LenX= 73478879 LenY= 73427362 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -18.794398 -18.752395 -10.020767 -9.947019 -9.907626 -9.900008 -9.896606 -9.893135 -9.891734 -9.888862 -9.888119 -9.887213 -9.886668 -9.883787 -9.879125 -9.877267 -9.874652 -0.995398 -0.919780 -0.758281 -0.728832 -0.712508 -0.692551 -0.668732 -0.653584 -0.624721 -0.607207 -0.567330 -0.553129 -0.538535 -0.516460 -0.512151 -0.497840 -0.458436 -0.445265 -0.431693 -0.419023 -0.414359 -0.399370 -0.391564 -0.383112 -0.380396 -0.369906 -0.367780 -0.363248 -0.360538 -0.349587 -0.344914 -0.333161 -0.332041 -0.324250 -0.316993 -0.310747 -0.307529 -0.297587 -0.295749 -0.291063 -0.288961 -0.285195 -0.278999 -0.275106 -0.274442 -0.266958 -0.260880 -0.249918 -0.240141 -0.220270 -0.038463 0.055485 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5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13241 0.85925 0.94702 0.92418 0.98271 1.23505 1.19285 0.17355 0.45657 0.39670 1.13253 0.85916 0.97488 0.85745 1.30141 1.02622 1.05067 0.45338 0.36708 0.22795 1.17435 0.81404 0.72193 0.59603 0.87574 0.86918 0.86635 0.07095 0.02831 0.02175 1.17448 0.81390 0.74060 0.63400 0.71553 0.93641 0.87863 -0.00426 0.08454 0.09818 1.17428 0.81419 0.72079 0.64396 0.92209 0.85878 0.88087 0.21701 0.07138 0.16097 1.17435 0.81413 0.72249 0.56704 0.88753 0.84754 0.86868 0.07014 0.04039 0.04929 1.17428 0.81417 0.72238 0.65081 0.92220 0.85429 0.89024 0.22705 0.05805 0.15429 1.17430 0.81424 0.72195 0.63247 0.88263 0.87457 0.89611 0.15213 0.10953 0.14537 1.17429 0.81428 0.72299 0.62395 0.89362 0.88882 0.87591 0.13385 0.14679 0.10645 1.17425 0.81428 0.72248 0.71452 0.91909 0.89309 0.89231 0.24781 0.19633 0.18052 1.17426 0.81429 0.72385 0.70687 0.88577 0.91045 0.90503 0.17636 0.22597 0.21787 1.17468 0.81390 0.80696 0.26137 0.84718 0.72178 0.85309 0.03640 0.15299 0.07126 1.17424 0.81415 0.72513 0.65622 0.87082 0.90765 0.90705 0.10063 0.17466 0.19300 1.17429 0.81427 0.72416 0.61756 0.85411 0.88387 0.92084 0.06741 0.14160 0.17162 1.17431 0.81425 0.72498 0.61144 0.86440 0.88773 0.89860 0.05268 0.14346 0.16547 1.17431 0.81428 0.72447 0.60808 0.85880 0.88788 0.90315 0.06086 0.15812 0.16659 1.17426 0.81436 0.72500 0.68433 0.88317 0.91330 0.90260 0.16640 0.22459 0.20544 0.51260 0.30101 0.51480 0.21161 0.51180 0.27583 0.51718 0.27632 0.51527 0.26507 0.51129 0.28645 0.51322 0.26092 0.51509 0.28539 0.51383 0.29605 0.51515 0.28573 0.51248 0.27753 0.51024 0.28428 0.51105 0.27945 0.51357 0.23556 0.51020 0.28558 0.51115 0.27732 0.51378 0.26226 0.50586 0.26355 0.50963 0.24776 0.51301 0.28647 0.51085 0.26190 0.51373 0.29912 0.51315 0.30177 0.51385 0.28730 0.51392 0.28981 0.51127 0.27167 0.51087 0.27935 0.51091 0.28006 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300294 -0.250725 -0.038624 -0.071997 -0.464307 -0.041567 -0.467765 -0.403305 -0.380944 -0.754677 -0.740713 0.260385 -0.523562 -0.369735 -0.337319 -0.356550 -0.693457 0.186394 0.273592 0.212371 0.206493 0.219654 0.202269 0.225860 0.199514 0.190125 0.199122 0.209991 0.205476 0.209500 0.250877 0.204229 0.211528 0.223964 0.230582 0.242614 0.200521 0.227249 0.187154 0.185080 0.198857 0.196267 0.217063 0.209781 0.209031 0.00000 2.44601975e-01 2.87429405e-01 6.27127995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6217 0.7306 1.5940 1.8604 -100.3459 -105.5555 -112.5331 0.2862 -4.0534 -2.4859 5.7989 0.5893 -6.3882 0.2862 -4.0534 -2.4859 9.2945 -29.1649 3.9668 -0.2342 -6.1154 -14.6199 11.5073 -6.0089 -4.4630 1.2053 -7364.4013 -1657.4346 -797.4464 -425.6384 142.4845 -442.8703 100.4507 107.2936 112.3264 -1496.2215 -1359.3471 -405.6259 34.8595 40.6075 -142.5917 0 -737.872846 5.267E-9 7.744E-6 4.3113552,0.4381444,-4.7494996,0.2127607,-3.0135986,-1.848194 C01 [X(C15H28O2)] 0.244602 0.2874294 0.627128 @ -0.000013612 0.000003322 -0.000022995 -0.000018597 0.000022485 0.000005922 0.000014298 -0.000000610 0.000005138 -0.000011906 0.000000754 0.000001785 -0.000000426 0.000001584 -0.000012135 0.000008918 -0.000008591 0.000010660 0.000002038 -0.000004392 0.000012714 0.000000172 -0.000005609 0.000014716 0.000003475 -0.000001635 0.000012888 0.000007475 -0.000003197 -0.000024932 0.000003595 -0.000009860 -0.000011710 0.000008895 0.000001509 0.000015394 0.000026517 0.000013095 -0.000008993 -0.000011192 -0.000005679 0.000004925 0.000000147 -0.000001268 -0.000001651 0.000001209 0.000001597 -0.000003101 0.000002701 -0.000000667 -0.000001026 -0.000001336 0.000002059 0.000002501 0.000004208 0.000009727 -0.000000003 0.000002645 -0.000005156 0.000007982 0.000001700 -0.000009943 0.000000609 0.000002050 -0.000004316 -0.000004233 -0.000002811 0.000010518 0.000004361 -0.000000226 0.000010023 0.000008492 0.000002737 -0.000005130 0.000011854 0.000000618 0.000001894 0.000007001 -0.000000981 0.000003851 0.000014354 -0.000002371 0.000001317 0.000011704 -0.000001845 0.000005667 -0.000009357 -0.000005582 -0.000000623 -0.000014296 -0.000001951 0.000002641 -0.000005905 -0.000000063 -0.000003532 -0.000003822 -0.000001942 -0.000007375 -0.000017869 -0.000004882 -0.000006159 -0.000006180 -0.000008387 -0.000003078 0.000002884 -0.000005076 -0.000000999 0.000005014 0.000001432 -0.000000508 -0.000004653 -0.000001434 0.000007578 -0.000002658 0.000001552 -0.000005750 0.000001917 0.000000895 0.000001229 0.000005186 -0.000001582 0.000004256 -0.000003771 -0.000000358 -0.000001878 -0.000007106 -0.000001104 -0.000001865 -0.000004335 -0.000000115 0.000000648 0.000002535 0.000000502 -0.000007937 0.000000192 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000230168 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C15H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28933.inp" -scrdir="/scratch/" chk=000230168-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 000230168 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000319 0.000077 0.083026 0.025861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.976919e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1274.1111655863 226 520 226 67 67 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 45 45 45 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 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337216 0.000000 2.456069 4.115794 0.000000 1.511983 2.803163 1.547078 0.000000 2.994451 5.129775 1.554089 2.544253 0.000000 2.959422 4.324295 1.563025 2.587945 2.599407 0.000000 2.470109 3.548741 2.583368 1.540423 2.975729 3.973865 0.000000 3.594615 5.581767 2.576936 2.972146 1.548083 3.977608 2.539404 0.000000 3.021686 4.697342 3.024800 2.562356 2.555361 4.480249 1.544815 1.545008 0.000000 3.500490 3.958147 2.585858 3.023654 3.977067 1.550423 4.480369 5.162583 5.398450 0.000000 4.403740 5.869680 2.574170 3.957415 3.081169 1.549301 5.156863 4.510228 5.419976 2.527832 0.000000 1.396828 1.254567 3.656998 2.486472 4.383599 3.875822 3.315970 4.920727 4.114352 3.939764 5.396131 0.000000 2.400875 2.473409 4.780790 3.815083 5.191646 4.822951 4.525564 5.763600 4.965355 5.040972 6.229172 1.520947 0.000000 3.709435 2.961352 5.929839 4.992447 6.529366 5.679382 5.836221 7.222111 6.446529 5.566898 7.055842 2.556556 1.544643 0.000000 4.934245 4.436831 7.210295 6.332798 7.598301 6.949759 7.063443 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6.173296 5.765675 7.451653 6.616278 3.121315 2.411562 3.709834 1.786410 0.000000 4.640508 6.427610 2.882071 4.338500 2.789698 2.220259 5.375658 4.222371 5.319834 3.508217 1.103953 5.772839 6.448238 7.396722 8.448270 9.530929 10.693553 3.216067 4.864724 3.008322 2.147083 2.506515 5.616011 6.339762 4.624512 4.469639 6.288650 5.509748 3.882209 3.707150 4.388556 1.789280 1.780815 0.000000 2.890023 2.959089 5.337987 4.235371 5.573360 5.637338 4.580010 5.872376 4.866488 5.947270 7.045722 2.129753 1.110309 2.179267 2.751489 4.217051 5.212420 6.270526 4.527098 4.916090 6.574796 4.964864 5.627371 4.115200 6.341668 6.762126 5.528984 4.065939 6.732571 6.527614 5.184177 7.785718 7.495574 7.184858 0.000000 2.436826 3.303884 4.589760 3.942189 4.763225 4.518502 4.744325 5.480168 4.917281 5.008861 5.773304 2.151328 1.104186 2.207034 2.875496 4.296045 5.340010 5.651205 4.352059 3.947418 5.602584 3.630586 5.782738 4.681040 5.914990 6.423477 5.817925 4.141885 5.957527 5.418224 4.453075 6.657482 6.097641 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7.237825 9.717430 9.025182 9.955657 9.254928 9.801523 10.702327 10.035036 9.324148 10.335182 6.700266 5.289915 4.283487 2.838966 2.198487 1.106535 10.751104 9.123115 9.047998 10.675719 8.265050 10.821110 9.445611 11.011047 11.675843 10.792401 9.141490 10.348423 9.281102 8.630010 11.329717 10.247750 10.441804 5.401574 5.260816 4.486474 4.829376 2.616856 3.147641 3.108792 2.550770 1.787167 1.786032 0.000000 C15H28O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,10,11,16,15,14,8,9,5,7,13,6,3,4,12,2,1/E:(2,3)/CRV:15.3,16.1/rA:45OO1CCCCCCCCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;s4;s5;s7s8;s6;s6;s1s2;s12;s13;s14;s15;s16;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7081097 0.1797892 0.1632154 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 61866 LenC2= 10944 LenP2D= 34333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.57D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 218 218 218 219 219 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -737.382839544964 -737.554749146989 -0.171909602025 -737.696199328342 -0.141450181353 -736.375318226781 1.320881101560 -737.721809812053 -1.346491585271 -737.867887616959 -0.146077804907 -737.871886666907 -0.003999049947 -737.872661916204 -0.000775249298 -737.872725315179 -0.000063398974 -737.872887373929 -0.000162058750 -737.872886083812 0.000001290117 -737.872887968741 -0.000001884929 -737.872888043940 -0.000000075199 -737.872888108855 -0.000000064915 -737.872888112329 -0.000000003474 -737.872888112421 -0.000000000093 -737.872888112467 -0.000000000045 -737.872888112 17 7.339185833759e+02 -4.264855779135e+03 1.518953142060e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023118. IVT= 174964 IEndB= 174964 NGot= 402653184 MDV= 73478495 LenX= 73478495 LenY= 73426978 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= 25651 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334861164. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.56D+02 3.56D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.69D+01 2.14D+00. 135 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 1.02D-01 2.85D-02. 135 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 2.45D-05 3.77D-04. 55 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 1.12D-09 3.05D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 5.14D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 598 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.739 -2.544 157.766 -4.351 1.756 146.624 267.894 -0.378 236.979 -7.629 3.524 269.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3182.400S Thu Jan 4 18:09:15 2018 -18.79439 -18.75240 -10.02076 -9.94703 -9.90762 -9.90001 -9.89660 -9.89314 -9.89174 -9.88886 -9.88812 -9.88722 -9.88667 -9.88379 -9.87913 -9.87726 -9.87465 -0.99539 -0.91978 -0.75828 -0.72883 -0.71251 -0.69255 -0.66873 -0.65358 -0.62472 -0.60721 -0.56733 -0.55313 -0.53853 -0.51646 -0.51215 -0.49784 -0.45844 -0.44527 -0.43169 -0.41902 -0.41436 -0.39937 -0.39156 -0.38311 -0.38039 -0.36991 -0.36778 -0.36325 -0.36054 -0.34959 -0.34491 -0.33316 -0.33204 -0.32425 -0.31699 -0.31075 -0.30753 -0.29759 -0.29575 -0.29106 -0.28896 -0.28519 -0.27900 -0.27510 -0.27444 -0.26696 -0.26088 -0.24992 -0.24014 -0.22027 -0.03846 0.05549 0.08262 0.08902 0.09155 0.09315 0.10185 0.10262 0.11098 0.11320 0.12091 0.12289 0.13129 0.13600 0.14113 0.14223 0.14840 0.15234 0.15539 0.16161 0.16444 0.16633 0.17042 0.17380 0.17683 0.17992 0.18104 0.18258 0.18643 0.19035 0.19764 0.20148 0.20490 0.20932 0.21159 0.21442 0.21881 0.22830 0.23192 0.23752 0.24188 0.24508 0.24865 0.25194 0.26235 0.26781 0.27639 0.27726 0.28304 0.29758 0.30315 0.30850 0.30879 0.31534 0.32136 0.32975 0.33186 0.33973 0.34726 0.34903 0.36226 0.36756 0.37663 0.38194 0.39048 0.39725 0.40371 0.41815 0.42723 0.43762 0.44017 0.45384 0.45987 0.47361 0.48273 0.48726 0.49361 0.49851 0.50599 0.51358 0.52858 0.53110 0.54196 0.54601 0.56921 0.58852 0.63602 0.66020 0.69056 0.71341 0.72105 0.73793 0.77952 0.81634 0.82322 0.83770 0.86104 0.86653 0.88998 0.89963 0.91246 0.93064 0.93708 0.95942 0.98222 0.98755 0.99854 1.00404 1.00925 1.02818 1.04132 1.05597 1.06992 1.07904 1.08436 1.08889 1.09891 1.11870 1.12713 1.13123 1.14022 1.14525 1.14877 1.15854 1.16609 1.18288 1.18637 1.19123 1.21291 1.22254 1.23362 1.26178 1.27683 1.31243 1.33446 1.37604 1.40191 1.45714 1.48633 1.51543 1.72806 1.80655 22.40607 22.45323 22.52538 22.56948 22.59245 22.60405 22.62697 22.63936 22.65627 22.66996 22.67177 22.67762 22.69006 22.70042 22.70548 41.53974 41.57017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300397 -0.250750 -0.038753 -0.072336 -0.464250 -0.041200 -0.467546 -0.403654 -0.380771 -0.754896 -0.740939 0.260575 -0.523437 -0.369868 -0.337299 -0.356517 -0.693480 0.186442 0.273600 0.212421 0.206501 0.219643 0.202276 0.225848 0.199565 0.190214 0.199100 0.209962 0.205525 0.209509 0.250875 0.204263 0.211564 0.224014 0.230542 0.242612 0.200536 0.227279 0.187159 0.185075 0.198860 0.196254 0.217067 0.209778 0.209031 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 O O C C C C C C C C C C C C C C C -0.300397 -0.250750 0.147689 0.201264 -0.045327 0.178444 -0.039423 -0.013875 0.028291 -0.088986 -0.101098 0.260575 -0.050283 0.057947 0.034935 0.038598 -0.057603 0.00000 2.60036412e-01 -9.12252626e-02 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