Gaussian 09 GINC-KIMIK2019 CBGUSER 000264978 EM64L-G09RevD.01 5-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 268.2273999999999 0 1 AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22766.inp" -scrdir="/scratch/" chk=000264978.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 000264978 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 12 14 15 21 16 22 17 35 18 36 19 37 20 38 19 39 20 40 41 42 1.1569 1.1569 1.5347 1.5337 1.1075 1.1079 1.5337 1.1075 1.1079 1.5375 1.1076 1.1085 1.5375 1.1076 1.1085 1.5025 1.1097 1.111 1.5025 1.111 1.1097 1.4115 1.4042 1.4115 1.4042 1.4069 1.4319 1.4069 1.4319 1.3954 1.09 1.3954 1.09 1.394 1.091 1.394 1.091 1.4004 1.0905 1.4004 1.0905 1.089 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 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 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 13 13 12 14 14 15 21 21 16 22 22 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 17 41 41 18 42 42 111.1962 109.847 109.854 110.0345 109.8866 105.8861 111.196 109.8478 109.853 110.0337 109.8873 105.8864 111.2566 110.1403 109.9565 109.7464 109.7057 105.8949 111.2565 110.1397 109.957 109.7464 109.706 105.8947 110.8168 109.8495 109.9033 110.6199 110.6112 104.8826 110.8166 109.9036 109.8493 110.6111 110.62 104.8827 121.2817 120.0823 118.6347 121.2815 120.0824 118.6348 120.549 120.7568 118.6941 120.5489 120.7568 118.6942 120.6701 119.5668 119.7629 120.6701 119.5669 119.7629 119.9302 119.7606 120.3092 119.9303 119.7606 120.3091 120.3771 119.8305 119.7925 120.3771 119.8305 119.7924 119.8381 120.0736 120.0883 119.8381 120.0735 120.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 A75 A76 1 2 1 2 21 22 21 22 11 12 11 12 2 1 2 1 -1 -1 -2 -2 180.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1898 180.1947 179.8059 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 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 21 21 10 10 22 22 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 40 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 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 13 11 13 11 13 12 14 12 14 12 14 15 21 15 21 17 35 17 35 16 22 16 22 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 42 179.9831 57.936 -58.1513 -57.9694 179.9836 63.8963 58.1177 -63.9294 179.9833 179.9912 58.0668 -58.2616 58.0526 -63.8719 179.7997 -58.1623 179.9132 63.5848 179.9861 -58.0899 58.2382 -58.0748 63.8492 -179.8227 58.1404 -179.9356 -63.6075 -179.8761 -57.3413 57.5635 -57.7232 64.8115 179.7163 58.2311 -179.2342 -64.3294 179.8816 -57.5579 57.3471 57.7296 -179.71 -64.805 -58.2246 64.3358 179.2408 -83.3144 96.2632 154.5999 -25.8224 38.8336 -141.5887 83.3147 -96.263 -38.8336 141.5887 -154.6 25.8223 179.8865 0.0093 0.3029 -179.5743 -179.86 -0.0048 -0.2712 179.5839 -179.886 -0.0083 -0.3024 179.5753 179.8598 0.0047 0.271 -179.5841 -0.1267 179.8825 179.753 -0.2378 0.1263 -179.8828 -179.7538 0.237 0.0633 -179.9519 -179.7915 0.1932 -0.0636 179.9514 179.7913 -0.1938 -0.0864 179.9482 179.9044 -0.061 0.0862 -179.948 -179.9046 0.0612 0.1188 -179.9158 -179.866 0.0994 -0.1183 179.9159 179.8667 -0.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11562 LenP2D= 36046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.26D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00268 0.00269 0.00307 0.00320 0.00320 0.00725 0.00733 0.01473 0.01479 0.01667 0.01667 0.01946 0.01964 0.01979 0.01985 0.02059 0.02069 0.02076 0.02079 0.02088 0.02089 0.02114 0.02115 0.02120 0.02121 0.02133 0.02137 0.03468 0.03468 0.03506 0.03506 0.04111 0.04111 0.04638 0.04790 0.04793 0.04837 0.05189 0.05458 0.07459 0.08215 0.08249 0.08347 0.08351 0.08812 0.08972 0.09313 0.12149 0.12151 0.12217 0.12219 0.12811 0.12827 0.15829 0.15968 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.21037 0.21789 0.21905 0.21908 0.21962 0.22000 0.22009 0.22363 0.22486 0.23115 0.24275 0.24471 0.24732 0.24986 0.25000 0.25401 0.27830 0.28738 0.29041 0.29085 0.30063 0.32120 0.32278 0.32498 0.32556 0.32636 0.32694 0.32756 0.32791 0.32828 0.32836 0.32853 0.32860 0.32869 0.34223 0.34701 0.34720 0.34756 0.34766 0.34810 0.34816 0.34933 0.34947 0.40463 0.40724 0.40961 0.41022 0.41422 0.41480 0.43929 0.44347 0.45094 0.45453 0.45771 0.45800 0.46341 0.47576 1.11667 1.29854 RFO step: Lambda=-1.64627519D-06. 1 2 3 0.00100371 0.00000259 0.00000000 0.00000262 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.26177 2.26177 2.91966 2.91852 2.09749 2.09704 2.91852 2.09749 2.09704 2.94019 2.09495 2.09376 2.94018 2.09495 2.09376 2.86984 2.09135 2.09250 2.86984 2.09250 2.09135 2.70475 2.67584 2.70475 2.67584 2.68886 2.72362 2.68886 2.72362 2.66908 2.07154 2.66908 2.07154 2.66104 2.06856 2.66104 2.06856 2.67359 2.07013 2.67359 2.07013 2.06887 2.06887 1.96955 1.90740 1.90935 1.91086 1.90521 1.85814 1.96954 1.90742 1.90934 1.91086 1.90521 1.85814 1.96094 1.91636 1.91013 1.90617 1.90527 1.86232 1.96095 1.91636 1.91012 1.90617 1.90527 1.86232 1.96435 1.89899 1.89126 1.91246 1.92430 1.86986 1.96434 1.89125 1.89900 1.92430 1.91246 1.86986 2.11904 2.11063 2.05306 2.11904 2.11063 2.05306 2.11100 2.09605 2.07614 2.11100 2.09605 2.07613 2.12182 2.07169 2.08967 2.12182 2.07169 2.08967 2.09585 2.08186 2.10547 2.09585 2.08186 2.10547 2.09738 2.09213 2.09367 2.09738 2.09213 2.09367 2.08726 2.09502 2.10091 2.08726 2.09502 2.10091 3.13360 3.13355 3.14122 3.14201 3.14157 1.01110 -1.01701 -1.01117 3.14156 1.11344 1.01694 -1.11352 3.14155 -3.13763 1.02056 -1.01815 1.01705 -1.10795 3.13653 -1.01067 -3.13566 1.10882 3.13741 -1.02076 1.01794 -1.01725 1.10776 -3.13673 1.01047 3.13548 -1.10901 3.13037 -1.02973 0.99772 -1.02202 1.10106 3.12852 1.00812 3.13120 -1.12453 -3.13038 -0.99774 1.02972 1.02200 -3.12855 -1.10108 -1.00814 1.12450 -3.13122 -1.44064 1.66775 2.72713 -0.44766 0.67323 -2.50157 1.44063 -1.66775 -0.67323 2.50157 -2.72714 0.44766 3.10854 -0.03578 -0.00090 3.13796 -3.10723 0.03665 0.00237 -3.13693 -3.10854 0.03578 0.00090 -3.13796 3.10723 -0.03666 -0.00238 3.13693 -0.00114 3.13717 -3.14003 -0.00172 0.00114 -3.13717 3.14003 0.00172 -0.00181 -3.13977 3.13747 -0.00049 0.00181 3.13977 -3.13747 0.00049 0.00174 3.13977 -3.13652 0.00150 -0.00175 -3.13977 3.13652 -0.00150 -0.00030 -3.13832 3.13765 -0.00036 0.00030 3.13832 -3.13765 0.00036 -0.00020 -0.00020 -0.00009 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00007 0.00001 0.00000 0.00007 0.00001 0.00000 -0.00006 0.00001 0.00000 -0.00006 0.00000 0.00001 0.00009 0.00003 0.00009 0.00003 0.00002 0.00000 0.00002 0.00000 0.00009 0.00001 0.00009 0.00001 0.00008 0.00002 0.00008 0.00002 0.00004 0.00002 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 0.00011 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 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0.00001 0.00023 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 0.00016 0.00002 0.00016 0.00002 0.00017 0.00003 0.00017 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 0.00002 -0.00013 -0.00001 -0.00005 0.00001 0.00001 0.00020 -0.00013 -0.00001 -0.00005 0.00001 0.00001 0.00020 -0.00034 0.00013 0.00007 -0.00006 0.00000 0.00022 -0.00034 0.00013 0.00007 -0.00006 0.00000 0.00022 -0.00022 -0.00014 -0.00014 0.00024 0.00021 0.00005 -0.00022 -0.00013 -0.00015 0.00021 0.00024 0.00005 -0.00006 0.00003 0.00002 -0.00006 0.00003 0.00002 -0.00004 -0.00016 0.00021 -0.00004 -0.00016 0.00021 -0.00002 0.00013 -0.00011 -0.00002 0.00013 -0.00011 0.00007 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00004 -0.00010 0.00007 0.00004 -0.00010 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00007 0.00005 0.00005 0.00000 0.00000 0.00001 0.00010 -0.00010 -0.00007 0.00002 -0.00018 0.00013 0.00022 0.00002 -0.00023 -0.00003 -0.00041 -0.00013 0.00007 -0.00031 -0.00038 -0.00017 -0.00055 0.00029 0.00008 0.00046 0.00019 -0.00002 0.00036 0.00043 0.00022 0.00060 0.00008 0.00015 0.00006 -0.00001 0.00005 -0.00004 0.00022 0.00028 0.00019 -0.00008 -0.00005 -0.00015 0.00002 0.00005 -0.00004 -0.00021 -0.00018 -0.00028 0.00101 0.00071 0.00117 0.00087 0.00084 0.00053 -0.00101 -0.00071 -0.00084 -0.00053 -0.00117 -0.00087 0.00004 -0.00002 0.00034 0.00027 0.00003 0.00000 -0.00027 -0.00030 -0.00005 0.00002 -0.00034 -0.00027 -0.00002 0.00001 0.00027 0.00030 -0.00008 -0.00026 -0.00001 -0.00020 0.00008 0.00026 0.00001 0.00020 -0.00007 0.00022 -0.00003 0.00025 0.00007 -0.00022 0.00003 -0.00025 -0.00026 -0.00005 -0.00007 0.00014 0.00026 0.00005 0.00007 -0.00014 0.00034 0.00013 0.00005 -0.00016 -0.00034 -0.00013 -0.00005 0.00016 -0.00017 -0.00017 -0.00025 -0.00009 0.00006 0.00005 -0.00009 0.00006 0.00005 0.00027 0.00002 0.00000 0.00027 0.00002 0.00000 -0.00017 0.00001 0.00000 -0.00017 0.00000 0.00001 0.00019 0.00005 0.00019 0.00005 0.00002 0.00001 0.00002 0.00001 0.00018 0.00002 0.00018 0.00002 0.00017 0.00004 0.00017 0.00004 0.00008 0.00004 0.00008 0.00004 0.00003 0.00003 -0.00011 -0.00001 -0.00005 0.00001 0.00001 0.00017 -0.00011 -0.00002 -0.00005 0.00001 0.00001 0.00017 -0.00022 0.00009 0.00004 -0.00006 0.00001 0.00016 -0.00022 0.00009 0.00004 -0.00006 0.00001 0.00016 -0.00013 -0.00010 -0.00008 0.00018 0.00016 -0.00003 -0.00013 -0.00008 -0.00010 0.00016 0.00018 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00004 -0.00017 0.00021 -0.00004 -0.00017 0.00021 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00000 -0.00007 0.00003 -0.00007 0.00005 0.00003 -0.00008 0.00005 -0.00006 0.00001 0.00006 -0.00006 0.00001 0.00006 0.00530 0.00535 0.00049 -0.00053 0.00001 0.00008 -0.00009 -0.00007 0.00001 -0.00016 0.00011 0.00018 0.00001 -0.00021 -0.00006 -0.00033 -0.00013 0.00003 -0.00024 -0.00035 -0.00019 -0.00046 0.00026 0.00010 0.00037 0.00017 0.00001 0.00028 0.00039 0.00023 0.00050 0.00016 0.00023 0.00010 0.00009 0.00016 0.00003 0.00025 0.00033 0.00019 -0.00016 -0.00010 -0.00023 -0.00008 -0.00002 -0.00015 -0.00025 -0.00019 -0.00032 0.00083 0.00055 0.00092 0.00064 0.00075 0.00048 -0.00083 -0.00055 -0.00075 -0.00048 -0.00092 -0.00064 0.00008 0.00006 0.00036 0.00033 -0.00001 -0.00005 -0.00028 -0.00032 -0.00009 -0.00006 -0.00036 -0.00033 0.00001 0.00005 0.00028 0.00032 -0.00011 -0.00024 -0.00008 -0.00021 0.00011 0.00024 0.00008 0.00021 -0.00004 0.00021 0.00000 0.00025 0.00004 -0.00021 0.00000 -0.00025 -0.00023 -0.00007 -0.00009 0.00007 0.00023 0.00007 0.00009 -0.00006 0.00030 0.00014 0.00004 -0.00011 -0.00030 -0.00014 -0.00004 0.00011 2.26160 2.26160 2.91940 2.91843 2.09755 2.09709 2.91843 2.09755 2.09709 2.94046 2.09496 2.09376 2.94046 2.09496 2.09376 2.86966 2.09135 2.09249 2.86966 2.09249 2.09135 2.70494 2.67589 2.70494 2.67589 2.68888 2.72363 2.68888 2.72363 2.66926 2.07156 2.66926 2.07156 2.66121 2.06860 2.66121 2.06860 2.67366 2.07017 2.67366 2.07017 2.06889 2.06889 1.96944 1.90739 1.90930 1.91087 1.90522 1.85831 1.96943 1.90740 1.90929 1.91087 1.90522 1.85831 1.96072 1.91645 1.91016 1.90611 1.90528 1.86249 1.96073 1.91645 1.91016 1.90611 1.90527 1.86249 1.96422 1.89890 1.89118 1.91264 1.92445 1.86983 1.96421 1.89118 1.89890 1.92445 1.91264 1.86983 2.11902 2.11062 2.05309 2.11902 2.11062 2.05309 2.11095 2.09588 2.07635 2.11095 2.09588 2.07635 2.12180 2.07178 2.08960 2.12180 2.07178 2.08960 2.09592 2.08186 2.10540 2.09592 2.08186 2.10540 2.09741 2.09205 2.09372 2.09741 2.09205 2.09372 2.08720 2.09502 2.10096 2.08720 2.09502 2.10096 3.13890 3.13889 3.14171 3.14148 3.14157 1.01119 -1.01709 -1.01124 3.14157 1.11328 1.01704 -1.11334 3.14156 -3.13784 1.02050 -1.01847 1.01692 -1.10792 3.13629 -1.01101 -3.13585 1.10836 3.13767 -1.02067 1.01831 -1.01708 1.10777 -3.13645 1.01086 3.13570 -1.10851 3.13053 -1.02950 0.99782 -1.02193 1.10122 3.12854 1.00837 3.13152 -1.12434 -3.13054 -0.99784 1.02949 1.02191 -3.12857 -1.10124 -1.00839 1.12431 -3.13154 -1.43981 1.66830 2.72805 -0.44702 0.67398 -2.50109 1.43980 -1.66831 -0.67399 2.50109 -2.72806 0.44702 3.10863 -0.03572 -0.00055 3.13829 -3.10725 0.03660 0.00209 -3.13725 -3.10862 0.03573 0.00055 -3.13829 3.10724 -0.03661 -0.00209 3.13725 -0.00125 3.13694 -3.14011 -0.00193 0.00124 -3.13694 3.14011 0.00193 -0.00185 -3.13956 3.13746 -0.00024 0.00185 3.13956 -3.13746 0.00024 0.00152 3.13970 -3.13662 0.00157 -0.00152 -3.13971 3.13662 -0.00157 0.00000 -3.13818 3.13770 -0.00048 0.00000 3.13818 -3.13770 0.00048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000435 0.000052 0.008277 0.001004 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.589720e-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 R42 R43 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 22 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 10 33 34 11 13 12 14 15 21 16 22 17 35 18 36 19 37 20 38 19 39 20 40 41 42 1.1969 1.1969 1.545 1.5444 1.1099 1.1097 1.5444 1.1099 1.1097 1.5559 1.1086 1.108 1.5559 1.1086 1.108 1.5187 1.1067 1.1073 1.5187 1.1073 1.1067 1.4313 1.416 1.4313 1.416 1.4229 1.4413 1.4229 1.4413 1.4124 1.0962 1.4124 1.0962 1.4082 1.0946 1.4082 1.0946 1.4148 1.0955 1.4148 1.0955 1.0948 1.0948 -DE/DX = -0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 11 8 8 12 9 9 15 10 10 16 9 9 17 10 10 18 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18 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 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 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 13 13 12 14 14 15 21 21 16 22 22 17 35 35 18 36 36 19 37 37 20 38 38 19 39 39 20 40 40 17 41 41 18 42 42 112.847 109.2862 109.3979 109.4841 109.1606 106.4635 112.8465 109.287 109.3974 109.4844 109.1606 106.4635 112.3537 109.7992 109.4421 109.2153 109.1641 106.7033 112.3542 109.7994 109.4417 109.2155 109.1637 106.7033 112.5488 108.8044 108.3611 109.576 110.254 107.1354 112.5484 108.3609 108.805 110.2541 109.576 107.1353 121.4121 120.9301 117.6318 121.412 120.9301 117.6318 120.9512 120.0948 118.9538 120.9512 120.0949 118.9537 121.5712 118.6993 119.7294 121.5712 118.6993 119.7294 120.0834 119.2819 120.6345 120.0834 119.2819 120.6345 120.1712 119.87 119.9585 120.1712 119.8701 119.9584 119.5911 120.0356 120.373 119.5911 120.0356 120.373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A73 A74 A75 1 2 1 21 22 21 11 12 11 2 1 2 -1 -1 -2 179.542 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0 179.5391 179.9787 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 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 7 7 13 13 7 7 11 11 8 8 14 14 8 8 12 12 9 9 21 21 10 10 22 22 9 9 35 35 10 10 36 36 11 11 37 37 12 12 38 38 13 13 39 39 14 14 40 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 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 13 11 13 11 13 12 14 12 14 12 14 15 21 15 21 17 35 17 35 16 22 16 22 18 36 18 36 19 37 19 37 20 38 20 38 19 39 19 39 20 40 20 40 17 41 17 41 18 42 18 42 15 41 15 41 16 42 16 179.9985 57.932 -58.2701 -57.9357 179.9979 63.7957 58.2663 -63.8001 179.9977 -179.773 58.4737 -58.3356 58.2726 -63.4807 179.71 -57.907 -179.6603 63.5305 179.7606 -58.4854 58.3236 -58.2841 63.4698 -179.7211 57.8956 179.6496 -63.5414 179.3571 -58.9994 57.1654 -58.5575 63.086 179.2508 57.7609 179.4043 -64.4308 -179.3578 -57.1664 58.9986 58.5561 -179.2525 -63.0875 -57.7621 64.4293 -179.4057 -82.5428 95.5548 156.2533 -25.6491 38.5732 -143.3292 82.542 -95.5553 -38.5735 143.3292 -156.2537 25.6491 178.1064 -2.0498 -0.0516 179.7921 -178.0314 2.0999 0.136 -179.7327 -178.106 2.0503 0.0518 -179.792 178.031 -2.1003 -0.1361 179.7326 -0.0652 179.7468 -179.9107 -0.0987 0.0652 -179.7469 179.9107 0.0986 -0.1039 -179.8956 179.7635 -0.0282 0.1039 179.8957 -179.7636 0.0282 0.0999 179.8957 -179.7096 0.0862 -0.1 -179.8957 179.7095 -0.0862 -0.0173 -179.8124 179.7742 -0.0209 0.0175 179.8125 -179.7742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 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0.51782 0.24579 0.51760 0.24123 0.51760 0.24123 -0.0001 0.0000 -0.0019 0.0019 -100.0988 -145.9750 -130.5571 33.9597 -7.1341 2.6066 25.4448 -20.4313 -5.0135 33.9597 -7.1341 2.6066 0.7875 1.5947 -1.1405 0.1351 0.1660 -0.2830 0.2906 0.4887 -0.4779 0.1260 -14539.8908 -1990.3131 -416.3190 531.1450 -719.9786 406.5294 -15.5902 44.0222 -31.1884 -3225.8365 -3047.8438 -353.5181 21.2302 7.6466 -81.2632 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.426713 0.000000 4.817822 5.686747 0.000000 5.687012 4.817759 1.545016 0.000000 4.002491 6.793685 1.544412 2.573950 0.000000 6.793865 4.002424 2.573943 1.544412 3.953953 0.000000 3.674633 7.872312 2.575605 3.959957 1.555879 5.149516 0.000000 7.872773 3.674579 3.959956 2.575612 5.149531 1.555878 6.499458 0.000000 3.573983 9.064089 3.929729 5.130970 2.557190 6.469442 1.518652 7.706579 0.000000 9.064444 3.573958 5.130956 3.929730 6.469443 2.557183 7.706557 1.518652 9.008442 0.000000 2.638133 10.121305 4.739044 5.812051 3.359778 7.181473 2.573063 8.339459 1.431293 9.673307 0.000000 10.121502 2.638133 5.811959 4.739040 7.181424 3.359761 8.339296 2.573062 9.673196 1.431293 10.492320 0.000000 4.911576 9.351495 4.811465 5.938247 3.458496 7.285269 2.553804 8.474578 1.415993 9.787228 2.435889 10.311583 0.000000 9.351916 4.911559 5.938295 4.811466 7.285305 3.458494 8.474673 2.553805 9.787316 1.415993 10.311758 2.435889 10.697637 0.000000 3.555363 11.278734 6.072730 7.057623 4.616688 8.485133 3.880717 9.568540 2.483555 10.950029 1.422885 11.769197 2.820022 11.608745 0.000000 11.278867 3.555389 7.057535 6.072721 8.485080 4.616669 9.568377 3.880716 10.949912 2.483555 11.769168 1.422885 11.608583 2.820022 13.076229 0.000000 5.457977 10.582910 6.120402 7.153100 4.680701 8.563911 3.859905 9.677540 2.468636 11.041466 2.820035 11.598409 1.412418 11.943938 2.439706 12.921801 0.000000 10.583237 5.457978 7.153127 6.120397 8.563930 4.680694 9.677604 3.859906 11.041526 2.468636 11.598536 2.820035 11.943932 1.412418 12.921921 2.439707 13.223675 0.000000 4.905208 11.488451 6.661965 7.648648 5.160601 9.103575 4.383110 10.178415 2.864880 11.578369 2.452799 12.276705 2.450552 12.365486 1.408161 13.608824 1.414800 13.679242 0.000000 11.488645 4.905227 7.648612 6.661955 9.103553 5.160585 10.178357 4.383109 11.578332 2.864879 12.276737 2.452798 12.365404 2.450552 13.608867 1.408161 13.679182 1.414800 14.261116 0.000000 1.196878 10.210293 4.603562 5.597082 3.490424 6.852747 2.946261 7.985554 2.488910 9.257914 1.441276 10.212420 3.762647 9.715481 2.467276 11.433826 4.261117 10.981965 3.759970 11.784694 0.000000 10.210415 1.196878 5.596923 4.603561 6.852660 3.490407 7.985257 2.946261 9.257703 2.488911 10.212347 1.441276 9.715205 3.762648 11.433802 2.467275 10.981763 4.261117 11.784610 3.759969 10.131700 0.000000 5.642122 5.226136 1.109945 2.179876 2.181908 2.801158 2.804240 4.248230 4.221311 5.248455 5.264542 5.667276 4.879450 6.180705 6.574414 6.860028 6.260394 7.282216 6.997666 7.583674 5.319203 5.274475 0.000000 4.386155 6.317681 1.109707 2.181145 2.177541 2.805422 2.796157 4.254258 4.207134 5.260377 4.822067 6.048690 5.287055 5.836352 6.224789 7.179155 6.583223 6.992137 6.985176 7.595533 4.402157 6.061400 1.778081 0.000000 5.226555 5.642169 2.179885 1.109945 2.801150 2.181911 4.248295 2.804346 5.248511 4.221381 5.667433 5.264616 6.180660 4.879485 6.860163 6.574469 7.282182 6.260417 7.583722 6.997699 5.274753 5.319302 3.095261 2.534594 0.000000 6.318007 4.386145 2.181139 1.109707 2.805454 2.177541 4.254210 2.796076 5.260373 4.207083 6.048812 4.822058 5.836256 5.286984 7.179288 6.224782 6.992086 6.583167 7.595588 6.985146 6.061612 4.402186 2.534545 3.096867 1.778082 0.000000 4.849570 6.506285 2.184968 2.812742 1.108599 4.252060 2.187489 5.275230 2.792262 6.653650 3.740611 7.248735 3.264549 7.619325 4.786456 8.606726 4.415541 8.912213 5.066762 9.354655 4.184447 6.731131 2.540272 3.096903 3.135166 2.587783 0.000000 3.314192 7.403079 2.179895 2.805821 1.107970 4.245025 2.186358 5.270004 2.784990 6.652170 3.102442 7.539941 3.860089 7.331499 4.308974 8.852004 4.876278 8.665218 5.064463 9.352657 2.944746 7.354298 3.096288 2.529975 2.575716 3.134600 1.778384 0.000000 6.506402 4.849497 2.812827 2.184969 4.252101 1.108598 5.275348 2.187491 6.653737 2.792246 7.248802 3.740577 7.619411 3.264542 8.606781 4.786416 8.912284 4.415521 9.354714 5.066727 6.731191 4.184413 3.135341 2.587849 2.540205 3.096904 4.794227 4.445261 0.000000 7.403039 3.314113 2.805712 2.179890 4.244967 1.107971 5.269834 2.186353 6.652052 2.784985 7.539851 3.102419 7.331397 3.860095 8.851943 4.308952 8.665149 4.876279 9.352605 5.064451 7.354198 2.944713 2.575611 3.134393 3.096287 2.530042 4.445267 4.781363 1.778384 0.000000 4.706571 7.539642 2.801111 4.241671 2.180730 5.263625 1.106693 6.673878 2.158082 7.782192 3.443346 8.235904 2.670061 8.644976 4.622055 9.421927 4.069403 9.773317 4.871364 10.129317 3.973256 7.757574 2.572905 3.124922 4.776498 4.435602 2.527331 3.093086 5.454401 5.148513 0.000000 3.106755 8.310416 2.779780 4.222244 2.175379 5.238840 1.107302 6.652578 2.167189 7.761471 2.756590 8.473786 3.390344 8.371841 4.147138 9.625707 4.586058 9.526959 4.891411 10.105653 2.649021 8.286523 3.105397 2.540789 4.416775 4.764526 3.090513 2.529032 5.128603 5.421651 1.781289 0.000000 8.310922 3.106690 4.222185 2.779794 5.238828 2.175375 6.652478 1.107302 7.761425 2.167190 8.473941 2.756591 8.371642 3.390345 9.625879 4.147140 9.526820 4.586060 10.105688 4.891413 8.286845 2.649022 4.416589 4.764517 3.105567 2.540707 5.128455 5.421879 3.090511 2.529012 6.769826 6.980082 0.000000 7.540336 4.706515 4.241746 2.801123 5.263689 2.180737 6.674008 1.106693 7.782319 2.158083 8.236200 3.443347 8.644940 2.670063 9.422200 4.622057 9.773298 4.069406 10.129442 4.871366 7.758059 3.973257 4.776508 4.435789 2.573024 3.124785 5.454248 5.148737 2.527352 3.093088 7.020656 6.770128 1.781289 0.000000 5.738462 8.741268 4.709849 5.830649 3.560206 7.080079 2.744576 8.280901 2.167376 9.532212 3.429791 9.912848 1.096212 10.535824 3.916212 11.186636 2.175369 11.733973 3.441547 12.034537 4.650001 9.202489 4.541544 5.303847 6.257007 5.625845 3.199725 4.222546 7.499401 6.970380 2.433144 3.689521 8.107498 8.585422 0.000000 8.741828 5.738435 5.830759 4.709854 7.080154 3.560214 8.281110 2.744577 9.532390 2.167376 9.913114 3.429791 10.535893 1.096212 11.186869 3.916212 11.734033 2.175370 12.034675 3.441547 9.202883 4.650002 6.257125 5.626048 4.541564 5.303752 7.499305 6.970499 3.199739 4.222562 8.585587 8.107862 3.689521 2.433145 10.486779 0.000000 3.512606 12.113843 6.807298 7.718900 5.396882 9.133318 4.750134 10.162988 3.467278 11.544793 2.178632 12.450913 3.914537 12.108876 1.094636 13.748546 3.437751 13.429184 2.179918 14.200881 2.673617 12.202632 7.408931 6.858385 7.390882 7.904772 5.646427 4.916475 9.183516 9.590871 5.574916 4.854739 10.272359 9.914380 5.010738 11.602080 0.000000 12.113889 3.512652 7.718773 6.807288 9.133240 5.396861 10.162744 4.750133 11.544610 3.467278 12.450820 2.178632 12.108660 3.914537 13.748493 1.094636 13.429021 3.437751 14.200796 2.179917 12.202579 2.673616 7.390694 7.904578 7.408991 6.858398 9.183472 9.590919 5.646381 4.916447 9.914008 10.272072 4.854741 5.574918 11.601792 5.010738 14.472466 0.000000 6.553436 10.949503 6.893526 7.883996 5.503498 9.274322 4.729265 10.355633 3.454901 11.709967 3.915478 12.173593 2.176266 12.687316 3.432961 13.497838 1.095464 13.954109 2.179361 14.332613 5.356575 11.450545 6.918866 7.441321 8.087267 7.609648 5.088397 5.791724 9.699808 9.293603 4.756487 5.522559 10.116558 10.512108 2.501613 12.538467 4.345850 13.939948 0.000000 10.949872 6.553436 7.884057 6.893522 9.274361 5.503494 10.355768 4.729266 11.710082 3.454901 12.173762 3.915478 12.687364 2.176266 13.497989 3.432961 13.954151 1.095463 14.332704 2.179361 11.450790 5.356576 8.087352 7.609751 6.918873 7.441255 9.699738 9.293665 5.088384 5.791729 10.512223 10.116791 5.522562 4.756491 12.538472 2.501614 13.940134 4.345850 14.729902 0.000000 5.720794 12.464559 7.731966 8.668749 6.217116 10.144026 5.477872 11.173705 3.959673 12.595004 3.445816 13.300645 3.444231 13.382624 2.173662 14.645999 2.183253 14.710664 1.094797 15.304504 4.638990 12.788329 8.075035 8.063405 8.562760 8.574037 6.069942 6.069231 10.410832 10.408238 5.945350 5.967472 11.067393 11.092138 4.347341 13.031695 2.513938 15.236204 2.515408 15.358892 0.000000 12.464707 5.720822 8.668709 7.731955 10.143999 6.217099 11.173639 5.477872 12.594958 3.959672 13.300655 3.445815 13.382543 3.444231 14.646022 2.173662 14.710603 2.183253 15.304493 1.094797 12.788379 4.638989 8.562714 8.573970 8.075061 8.063380 10.410780 10.408273 6.069904 6.069217 11.092014 11.067338 5.967474 5.945353 13.031569 4.347341 15.236262 2.513937 15.358808 2.515407 16.354604 0.000000 0.7235779 0.0749251 0.0695425 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= 244 244 244 244 244 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 11422 LenP2D= 35588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -882.040565184631 -882.116067540315 -0.075502355684 -882.265076546051 -0.149009005736 -881.663768311975 0.601308234076 -882.330087860969 -0.666319548994 -882.386926618678 -0.056838757710 -882.387227222346 -0.000300603668 -882.387275101356 -0.000047879010 -882.387285982499 -0.000010881143 -882.387096045932 0.000189936567 -882.387095937626 0.000000108305 -882.387096310714 -0.000000373087 -882.387096364181 -0.000000053467 -882.387096387855 -0.000000023674 -882.387096390877 -0.000000003022 -882.387096391075 -0.000000000198 -882.387096391061 0.000000000014 -882.387096391 17 8.785543164018e+02 -5.004659086676e+03 1.765470839065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52678021e-05 1.24309178e-05 -7.49774340e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.032466045 -0.082163353 0.000816383 0.032467576 0.082162511 -0.000779636 0.000657808 -0.000100715 -0.004029252 -0.000657342 0.000098766 0.004030327 -0.002410757 -0.001415555 0.000687310 0.002410958 0.001413814 -0.000686696 -0.000184228 -0.001962432 0.008410057 0.000182826 0.001965928 -0.008407508 -0.005928094 0.003413928 0.010229173 0.005928449 -0.003407976 -0.010231934 0.000263252 -0.005385753 -0.001583172 -0.000264464 0.005384903 0.001585536 -0.003464037 0.002774770 0.001339490 0.003463605 -0.002775089 -0.001340867 0.006750202 -0.007067617 -0.004888873 -0.006750493 0.007065478 0.004893377 0.005609573 0.011219337 -0.001623937 -0.005610131 -0.011220597 0.001618646 0.009638763 0.001642481 -0.004032067 -0.009638171 -0.001643690 0.004031843 0.028947984 0.074776140 0.000226643 -0.028947906 -0.074775236 -0.000259777 -0.000119122 0.001874481 -0.000059919 0.000575477 -0.001466971 -0.000500610 0.000119833 -0.001874915 0.000058987 -0.000576088 0.001466329 0.000500562 -0.000167862 0.001264357 0.000796612 -0.000403170 -0.000601535 0.001114355 0.000167395 -0.001261801 -0.000797454 0.000402965 0.000604139 -0.001114654 0.000515429 0.001062831 -0.003388773 -0.000737410 -0.000170166 -0.003682127 0.000738108 0.000168745 0.003682970 -0.000515514 -0.001065061 0.003386458 -0.002564308 0.002119314 0.002200827 0.002564164 -0.002118108 -0.002202058 0.000921897 -0.002282090 -0.000679095 -0.000921464 0.002281065 0.000679905 0.001583838 0.003201847 -0.000066728 -0.001583651 -0.003201683 0.000065617 0.003750760 0.000379472 -0.001460980 -0.003750604 -0.000380295 0.001461037 0.082163353 0.015440165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.398833802582 -882.399009965750 -0.000176163167 -882.399011820780 -0.000001855030 -882.399012493791 -0.000000673012 -882.398888346867 0.000124146924 -882.398887568700 0.000000778167 -882.398888638568 -0.000001069869 -882.398888642421 -0.000000003853 -882.398888680131 -0.000000037710 -882.398888681188 -0.000000001057 -882.398888681271 -0.000000000083 -882.398888681231 0.000000000040 -882.398888681 12 8.775642609411e+02 -4.965881772200e+03 1.746673633963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.017740 -14.017739 -9.953944 -9.953942 -9.951111 -9.951110 -9.940516 -9.940513 -9.932066 -9.932065 -9.928190 -9.928189 -9.925356 -9.925356 -9.923177 -9.923176 -9.908634 -9.908632 -9.899073 -9.899069 -9.894097 -9.894014 -0.840504 -0.840502 -0.802855 -0.802807 -0.743032 -0.732336 -0.713727 -0.710682 -0.705872 -0.679632 -0.644160 -0.605495 -0.591401 -0.585571 -0.562502 -0.547852 -0.531624 -0.521283 -0.498580 -0.498536 -0.447997 -0.447700 -0.443131 -0.442240 -0.422367 -0.406308 -0.404703 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15.947151 15.947279 15.954814 15.955109 15.954565 15.954653 15.955746 15.955811 15.955791 15.955819 15.954478 15.954536 15.956379 15.956520 15.957707 15.958147 15.958657 15.957251 2.155254 2.155283 1.567477 1.567508 1.371457 1.461548 1.595908 1.634362 1.553654 1.535898 1.527157 1.553012 1.555798 1.501368 1.478008 1.397293 1.309137 1.172997 1.377085 1.340400 1.126923 1.270734 1.264870 1.232637 1.046713 1.295540 1.273203 1.154638 1.095130 1.129502 1.243884 1.024418 1.143435 1.127803 1.260901 1.324037 1.322873 1.461339 1.368755 1.250818 1.245030 1.278555 1.197023 1.885230 1.825528 1.462407 1.502109 1.218264 1.145815 1.485323 1.034028 1.208767 1.239961 1.302485 1.327958 1.522178 1.520789 1.428083 1.434150 1.871220 1.871747 1.725218 1.727698 1.244770 1.067542 1.176258 1.269143 1.148225 1.659429 1.731462 1.113500 1.173568 1.198888 1.141471 1.187523 1.156868 1.153823 1.203082 1.165173 1.062096 1.154393 1.228063 1.223160 1.285079 1.650807 1.591713 1.295722 1.243303 1.089341 1.209647 1.365420 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2.675339 2.800516 2.943502 2.839320 2.689915 2.751183 3.160344 2.958137 3.379075 3.369290 3.067132 2.966153 2.961390 2.847068 57.410743 57.408759 57.414605 57.413256 57.415316 57.403831 57.404334 57.415849 57.407704 57.407932 57.411499 57.389942 57.400088 57.392631 57.395369 57.377211 57.381487 57.385052 57.381738 57.381440 80.058863 80.058868 8.775642609411D+02 PT2250.400S Mon Mar 5 17:58:40 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 39 40 41 42 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.003518 -0.003521 -0.379031 -0.379028 -0.399713 -0.399712 -0.582585 -0.582588 0.400129 0.400129 0.228355 0.228356 -0.423914 -0.423916 -0.384516 -0.384513 -0.228900 -0.228899 -0.231645 -0.231645 -0.298027 -0.298023 0.202324 0.206783 0.202320 0.206783 0.217233 0.231709 0.217238 0.231705 0.223050 0.235301 0.235301 0.223049 0.251157 0.251156 0.258244 0.258243 0.236392 0.236392 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22.50718 22.53283 22.55760 22.55806 22.59683 22.61078 22.61129 22.64348 22.66338 22.66371 22.66596 22.67543 22.68097 22.68243 22.69037 22.76322 22.76388 31.49266 31.49274 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 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AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000264978 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H20N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14072.inp" -scrdir="/scratch/" chk=000264978-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 000264978 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000483 0.000093 0.047543 0.020717 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.663242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1459.2449654257 260 608 260 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 42 42 42 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 0 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.426714 0.000000 4.817823 5.686747 0.000000 5.687013 4.817759 1.545015 0.000000 4.002491 6.793685 1.544412 2.573950 0.000000 6.793865 4.002425 2.573942 1.544412 3.953953 0.000000 3.674633 7.872312 2.575605 3.959957 1.555879 5.149516 0.000000 7.872773 3.674580 3.959956 2.575612 5.149530 1.555879 6.499458 0.000000 3.573984 9.064089 3.929730 5.130970 2.557190 6.469442 1.518652 7.706579 0.000000 9.064444 3.573958 5.130955 3.929730 6.469443 2.557184 7.706557 1.518652 9.008443 0.000000 2.638133 10.121306 4.739045 5.812051 3.359778 7.181473 2.573063 8.339458 1.431293 9.673308 0.000000 10.121502 2.638133 5.811959 4.739040 7.181424 3.359761 8.339295 2.573062 9.673196 1.431293 10.492319 0.000000 4.911577 9.351495 4.811466 5.938247 3.458496 7.285269 2.553804 8.474578 1.415993 9.787229 2.435889 10.311583 0.000000 9.351916 4.911560 5.938294 4.811466 7.285304 3.458495 8.474673 2.553806 9.787317 1.415994 10.311758 2.435889 10.697637 0.000000 3.555363 11.278734 6.072730 7.057623 4.616688 8.485132 3.880717 9.568539 2.483554 10.950028 1.422885 11.769196 2.820022 11.608744 0.000000 11.278868 3.555390 7.057535 6.072721 8.485080 4.616670 9.568377 3.880717 10.949913 2.483555 11.769169 1.422886 11.608583 2.820023 13.076229 0.000000 5.457977 10.582910 6.120403 7.153100 4.680702 8.563911 3.859906 9.677540 2.468636 11.041466 2.820035 11.598409 1.412418 11.943938 2.439706 12.921802 0.000000 10.583237 5.457979 7.153127 6.120398 8.563930 4.680695 9.677604 3.859906 11.041527 2.468637 11.598537 2.820036 11.943933 1.412418 12.921921 2.439707 13.223676 0.000000 4.905207 11.488451 6.661964 7.648647 5.160600 9.103574 4.383110 10.178414 2.864879 11.578368 2.452798 12.276705 2.450552 12.365486 1.408161 13.608824 1.414801 13.679242 0.000000 11.488645 4.905226 7.648612 6.661955 9.103552 5.160585 10.178357 4.383109 11.578332 2.864879 12.276737 2.452798 12.365403 2.450552 13.608867 1.408161 13.679182 1.414801 14.261115 0.000000 1.196879 10.210294 4.603563 5.597083 3.490424 6.852747 2.946261 7.985554 2.488910 9.257914 1.441275 10.212420 3.762647 9.715481 2.467275 11.433827 4.261117 10.981966 3.759969 11.784694 0.000000 10.210415 1.196878 5.596922 4.603560 6.852660 3.490407 7.985257 2.946261 9.257703 2.488911 10.212347 1.441276 9.715204 3.762648 11.433801 2.467276 10.981763 4.261118 11.784609 3.759969 10.131700 0.000000 5.642122 5.226136 1.109945 2.179876 2.181908 2.801157 2.804240 4.248230 4.221312 5.248455 5.264542 5.667276 4.879451 6.180704 6.574414 6.860028 6.260395 7.282216 6.997666 7.583673 5.319203 5.274474 0.000000 4.386156 6.317682 1.109707 2.181146 2.177541 2.805422 2.796157 4.254258 4.207134 5.260378 4.822067 6.048690 5.287055 5.836352 6.224788 7.179156 6.583223 6.992137 6.985175 7.595533 4.402158 6.061399 1.778080 0.000000 5.226555 5.642169 2.179885 1.109945 2.801150 2.181911 4.248296 2.804345 5.248511 4.221380 5.667434 5.264616 6.180661 4.879485 6.860163 6.574469 7.282183 6.260417 7.583722 6.997699 5.274753 5.319302 3.095261 2.534594 0.000000 6.318007 4.386146 2.181138 1.109707 2.805453 2.177541 4.254209 2.796076 5.260373 4.207083 6.048812 4.822058 5.836255 5.286985 7.179287 6.224782 6.992086 6.583168 7.595587 6.985146 6.061612 4.402186 2.534544 3.096868 1.778082 0.000000 4.849570 6.506285 2.184968 2.812742 1.108599 4.252059 2.187489 5.275230 2.792262 6.653650 3.740611 7.248735 3.264549 7.619325 4.786456 8.606727 4.415541 8.912214 5.066761 9.354655 4.184447 6.731131 2.540272 3.096903 3.135167 2.587782 0.000000 3.314192 7.403080 2.179895 2.805821 1.107970 4.245025 2.186358 5.270004 2.784991 6.652170 3.102442 7.539941 3.860090 7.331498 4.308973 8.852004 4.876279 8.665219 5.064463 9.352657 2.944746 7.354298 3.096288 2.529975 2.575716 3.134600 1.778384 0.000000 6.506402 4.849498 2.812827 2.184970 4.252102 1.108598 5.275348 2.187491 6.653738 2.792246 7.248803 3.740577 7.619411 3.264542 8.606781 4.786416 8.912285 4.415522 9.354714 5.066726 6.731192 4.184413 3.135341 2.587849 2.540205 3.096904 4.794227 4.445262 0.000000 7.403040 3.314114 2.805712 2.179891 4.244968 1.107971 5.269835 2.186353 6.652053 2.784985 7.539851 3.102419 7.331398 3.860095 8.851944 4.308952 8.665150 4.876279 9.352605 5.064450 7.354198 2.944712 2.575612 3.134394 3.096288 2.530043 4.445268 4.781364 1.778384 0.000000 4.706572 7.539642 2.801111 4.241670 2.180729 5.263624 1.106693 6.673877 2.158082 7.782192 3.443347 8.235904 2.670061 8.644975 4.622055 9.421927 4.069403 9.773317 4.871363 10.129316 3.973257 7.757573 2.572905 3.124922 4.776498 4.435601 2.527331 3.093086 5.454401 5.148513 0.000000 3.106756 8.310416 2.779780 4.222243 2.175379 5.238839 1.107301 6.652578 2.167189 7.761471 2.756590 8.473786 3.390344 8.371840 4.147138 9.625707 4.586059 9.526959 4.891410 10.105653 2.649021 8.286522 3.105396 2.540788 4.416775 4.764525 3.090513 2.529032 5.128603 5.421651 1.781289 0.000000 8.310922 3.106691 4.222185 2.779794 5.238828 2.175376 6.652479 1.107302 7.761426 2.167190 8.473942 2.756591 8.371643 3.390346 9.625879 4.147141 9.526820 4.586061 10.105688 4.891413 8.286845 2.649022 4.416589 4.764518 3.105566 2.540708 5.128456 5.421879 3.090512 2.529012 6.769826 6.980082 0.000000 7.540336 4.706515 4.241745 2.801123 5.263688 2.180737 6.674008 1.106692 7.782320 2.158082 8.236200 3.443347 8.644940 2.670063 9.422199 4.622057 9.773299 4.069406 10.129442 4.871366 7.758059 3.973257 4.776508 4.435789 2.573024 3.124785 5.454248 5.148737 2.527353 3.093088 7.020656 6.770127 1.781288 0.000000 5.738462 8.741267 4.709849 5.830648 3.560206 7.080078 2.744575 8.280900 2.167375 9.532212 3.429791 9.912847 1.096212 10.535823 3.916212 11.186636 2.175370 11.733973 3.441547 12.034536 4.650001 9.202489 4.541544 5.303846 6.257007 5.625844 3.199724 4.222546 7.499401 6.970380 2.433143 3.689520 8.107498 8.585421 0.000000 8.741828 5.738435 5.830758 4.709854 7.080154 3.560214 8.281110 2.744577 9.532391 2.167376 9.913114 3.429790 10.535893 1.096211 11.186869 3.916212 11.734033 2.175369 12.034674 3.441546 9.202884 4.650002 6.257125 5.626049 4.541564 5.303753 7.499305 6.970499 3.199739 4.222562 8.585587 8.107862 3.689521 2.433145 10.486779 0.000000 3.512605 12.113842 6.807297 7.718900 5.396881 9.133318 4.750133 10.162987 3.467277 11.544792 2.178631 12.450912 3.914536 12.108875 1.094636 13.748545 3.437750 13.429183 2.179917 14.200880 2.673616 12.202631 7.408931 6.858385 7.390882 7.904771 5.646426 4.916474 9.183516 9.590871 5.574916 4.854738 10.272358 9.914379 5.010737 11.602080 0.000000 12.113890 3.512653 7.718774 6.807288 9.133240 5.396861 10.162745 4.750134 11.544611 3.467279 12.450821 2.178633 12.108661 3.914538 13.748493 1.094636 13.429022 3.437751 14.200796 2.179917 12.202580 2.673618 7.390694 7.904579 7.408991 6.858399 9.183473 9.590919 5.646381 4.916447 9.914008 10.272072 4.854742 5.574919 11.601792 5.010737 14.472466 0.000000 6.553435 10.949503 6.893527 7.883996 5.503498 9.274322 4.729265 10.355633 3.454901 11.709967 3.915477 12.173593 2.176266 12.687316 3.432960 13.497839 1.095463 13.954110 2.179361 14.332613 5.356575 11.450545 6.918867 7.441321 8.087267 7.609648 5.088398 5.791724 9.699808 9.293604 4.756487 5.522559 10.116558 10.512108 2.501614 12.538467 4.345849 13.939949 0.000000 10.949873 6.553437 7.884056 6.893522 9.274361 5.503494 10.355768 4.729267 11.710083 3.454902 12.173762 3.915478 12.687364 2.176266 13.497989 3.432961 13.954152 1.095463 14.332704 2.179362 11.450790 5.356576 8.087351 7.609751 6.918873 7.441256 9.699738 9.293665 5.088384 5.791729 10.512223 10.116791 5.522562 4.756491 12.538471 2.501614 13.940133 4.345850 14.729902 0.000000 5.720794 12.464559 7.731966 8.668749 6.217116 10.144026 5.477872 11.173704 3.959672 12.595004 3.445816 13.300645 3.444231 13.382624 2.173662 14.645999 2.183252 14.710664 1.094797 15.304503 4.638990 12.788329 8.075035 8.063405 8.562760 8.574037 6.069942 6.069231 10.410832 10.408238 5.945350 5.967472 11.067393 11.092138 4.347341 13.031695 2.513938 15.236205 2.515407 15.358892 0.000000 12.464708 5.720823 8.668709 7.731955 10.143999 6.217100 11.173639 5.477872 12.594959 3.959672 13.300655 3.445816 13.382543 3.444231 14.646022 2.173662 14.710604 2.183253 15.304493 1.094797 12.788379 4.638989 8.562714 8.573970 8.075061 8.063381 10.410781 10.408274 6.069904 6.069217 11.092014 11.067338 5.967475 5.945353 13.031569 4.347341 15.236262 2.513937 15.358809 2.515408 16.354605 0.000000 C20H20N2 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 0 268.2273999999999 AuxInfo=1/0/N:3,4,5,6,17,18,19,20,7,8,13,14,15,16,21,22,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.2,16.2,17.3,18.3,19.3,20.3,21.1,22.1/rA:42N1N1CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s10;s9;s10;s11;s12;s13;s14;s15s17;s16s18;s1s11;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7235779 0.0749251 0.0695425 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= 14878 NPrTT= 75988 LenC2= 11422 LenP2D= 35588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 7.71D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 244 245 245 245 245 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -882.075500092955 -882.130513901841 -0.055013808887 -882.243735843015 -0.113221941174 -881.830372315010 0.413363528005 -882.371105896339 -0.540733581329 -882.397986618013 -0.026880721674 -882.398937205724 -0.000950587711 -882.399010852192 -0.000073646468 -882.399020461830 -0.000009609638 -882.398874239371 0.000146222459 -882.398876199278 -0.000001959907 -882.398874741913 0.000001457365 -882.398876814610 -0.000002072697 -882.398877017903 -0.000000203293 -882.398877020467 -0.000000002564 -882.398877020582 -0.000000000115 -882.398877020615 -0.000000000033 -882.398877021 17 8.775644433006e+02 -4.965881964501e+03 1.746673678754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224986 IEndB= 224986 NGot= 402653184 MDV= 402512699 LenX= 402512699 LenY= 402444658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652500 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.82D+02 1.20D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.83D+02 2.12D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 8.59D-01 7.11D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.83D-04 1.41D-03. 73 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 4.19D-08 2.70D-05. 10 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.84D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.05D-15 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 589 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.093 -32.067 254.509 -36.263 -3.414 131.235 437.263 -86.457 576.593 -90.857 -9.559 226.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4215.600S Mon Mar 5 18:18:46 2018 -14.01774 -14.01774 -9.95394 -9.95394 -9.95111 -9.95111 -9.94051 -9.94051 -9.93206 -9.93206 -9.92819 -9.92818 -9.92535 -9.92535 -9.92317 -9.92317 -9.90863 -9.90863 -9.89907 -9.89907 -9.89410 -9.89401 -0.84050 -0.84050 -0.80285 -0.80280 -0.74303 -0.73234 -0.71373 -0.71068 -0.70587 -0.67963 -0.64416 -0.60549 -0.59140 -0.58557 -0.56250 -0.54785 -0.53162 -0.52128 -0.49858 -0.49853 -0.44800 -0.44770 -0.44313 -0.44224 -0.42237 -0.40631 -0.40470 -0.39608 -0.39415 -0.39291 -0.37766 -0.37294 -0.35930 -0.35188 -0.35158 -0.34042 -0.33277 -0.33196 -0.32794 -0.31664 -0.31552 -0.31083 -0.31046 -0.30306 -0.30231 -0.29938 -0.29356 -0.29103 -0.28980 -0.28207 -0.28108 -0.24346 -0.24269 -0.23648 -0.23251 -0.08388 -0.08343 -0.05643 -0.05507 -0.01629 -0.01623 0.02332 0.02340 0.07042 0.07220 0.07778 0.08279 0.09657 0.09716 0.10081 0.10783 0.11111 0.11412 0.11862 0.11947 0.12219 0.13280 0.13540 0.13843 0.14341 0.14428 0.15089 0.15235 0.15874 0.17151 0.17434 0.17840 0.18048 0.18574 0.18687 0.20341 0.20997 0.21605 0.22017 0.22410 0.22462 0.23513 0.23876 0.23945 0.25780 0.25835 0.26318 0.26489 0.27496 0.27573 0.28168 0.29015 0.29951 0.30170 0.30181 0.30728 0.30892 0.31776 0.32290 0.33357 0.33819 0.34213 0.34334 0.34721 0.34970 0.35423 0.35921 0.36289 0.36436 0.37007 0.37093 0.37902 0.38036 0.39161 0.39473 0.40185 0.40818 0.40974 0.41190 0.41873 0.42216 0.43056 0.43776 0.44260 0.44850 0.45219 0.45413 0.45676 0.46862 0.47551 0.48459 0.50060 0.50590 0.52155 0.53548 0.53733 0.53973 0.54910 0.56173 0.56468 0.59254 0.59931 0.59944 0.60378 0.60493 0.63635 0.64293 0.65076 0.65337 0.68625 0.69491 0.70866 0.71596 0.73082 0.73456 0.76437 0.77022 0.77450 0.81601 0.84827 0.84948 0.86546 0.89452 0.90895 0.91949 0.92041 0.92616 0.94626 0.97166 0.97947 0.99027 0.99622 0.99745 1.01269 1.03627 1.04006 1.07122 1.07312 1.07913 1.10206 1.10776 1.11861 1.13595 1.14757 1.16359 1.16743 1.17460 1.17987 1.18775 1.22392 1.22816 1.26506 1.27416 1.31320 1.34626 1.36986 1.41189 1.41873 1.44947 1.47166 1.52244 22.29042 22.32303 22.49655 22.50718 22.53283 22.55760 22.55806 22.59683 22.61078 22.61129 22.64348 22.66338 22.66371 22.66596 22.67543 22.68097 22.68243 22.69037 22.76322 22.76388 31.49267 31.49275 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.031002 -0.031006 -0.370548 -0.370553 -0.393027 -0.393023 -0.570867 -0.570871 0.397258 0.397256 0.228525 0.228523 -0.413779 -0.413779 -0.371509 -0.371506 -0.225800 -0.225799 -0.228494 -0.228494 -0.287215 -0.287210 0.198018 0.202407 0.198022 0.202400 0.212198 0.227375 0.212203 0.227371 0.219810 0.233354 0.233354 0.219810 0.244914 0.244915 0.256039 0.256038 0.233975 0.233975 0.238371 0.238370 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 N N C C C C C C C C C C C C C C C C C C C C -0.031002 -0.031006 0.029876 0.029870 0.046546 0.046551 -0.117703 -0.117706 0.397258 0.397256 0.228525 0.228523 -0.168864 -0.168864 -0.115470 -0.115468 0.008175 0.008176 0.009877 0.009876 -0.287215 -0.287210 0.00000 1.20601849e-04 1.60182673e-05 3.29899233e-04 2.82092996e+02 -3.20669088e+01 2.54509148e+02 -3.62633759e+01 -3.41447931e+00 1.31235341e+02 -19.6007 -4.7189 -1.5498 -0.0008 0.0003 0.0009 7.5892 12.0847 24.7247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5892 12.0847 22.9192 27.2457 53.7206 58.4467 71.0815 109.8754 116.0662 121.3596 129.4421 145.2600 151.4151 158.4826 180.5887 233.9738 285.0074 332.2362 332.7457 376.5168 382.8894 385.6057 403.4001 459.1813 472.4041 509.2381 522.7114 556.5209 559.6445 574.9108 576.1469 602.5349 607.5941 714.4569 717.4991 726.5870 741.6632 755.3543 760.3643 775.2687 775.4538 786.1681 825.8089 835.1168 866.7098 889.5314 891.2654 961.5837 964.4527 964.9257 990.4761 998.4741 999.2627 1002.7036 1032.5630 1036.8675 1055.5472 1059.6330 1066.2979 1072.8843 1078.0406 1120.7007 1129.3916 1177.9053 1178.0716 1186.5027 1186.6259 1211.7559 1214.8009 1222.1406 1222.6432 1253.4095 1261.8132 1279.3749 1287.3193 1289.8585 1297.2325 1298.9666 1303.7672 1326.6131 1345.4836 1353.5445 1374.8001 1374.8478 1435.0397 1435.0706 1461.1838 1462.0151 1466.8808 1474.3075 1475.8269 1475.9640 1483.0656 1487.6619 1575.1563 1575.2309 1607.6824 1607.8390 2169.8967 2169.9307 2954.7196 2959.8730 2972.9457 2974.8319 2986.4144 2987.1625 2993.7451 3010.7213 3025.1406 3035.0587 3053.7910 3058.1481 3128.3536 3128.3557 3142.6123 3142.6143 3154.4889 3154.4982 3172.0020 3172.0287 6.0685 5.8156 5.5999 4.6910 4.1857 3.8635 1.8355 4.4992 3.9134 3.4466 2.0107 4.4646 4.2142 5.5899 5.8466 4.3677 4.6958 2.8891 2.8216 4.1116 4.4957 3.8743 3.4783 6.0791 5.4012 3.8430 4.0167 5.3292 5.8800 4.4435 4.4350 5.6638 5.7486 4.4712 4.0836 1.0979 1.1563 3.0604 3.1994 1.4297 1.3904 1.2619 4.2843 4.3433 1.3836 1.4416 1.4223 1.3907 1.4480 1.4001 3.7979 1.4079 1.3978 3.8643 2.1878 2.2071 2.9131 2.0841 3.7869 1.6888 2.2852 1.8007 1.4474 1.0641 1.0622 2.3873 2.4554 1.5447 1.2590 2.3420 2.3799 1.3632 1.3286 1.2492 1.0944 1.3250 1.1340 1.2923 1.4041 1.3792 1.4375 1.6137 6.7019 6.6350 2.2586 2.2582 1.0795 1.0695 1.0910 1.1353 2.4122 2.5368 1.1115 1.1065 6.4976 6.5013 6.2343 6.2345 12.6351 12.6352 1.0588 1.0589 1.0593 1.0588 1.0595 1.0590 1.0975 1.1004 1.1022 1.1039 1.1050 1.1047 1.0871 1.0871 1.0892 1.0892 1.0946 1.0946 1.1008 1.1008 0.0002 0.0005 0.0017 0.0021 0.0071 0.0078 0.0055 0.0320 0.0311 0.0299 0.0198 0.0555 0.0569 0.0827 0.1123 0.1409 0.2247 0.1879 0.1841 0.3434 0.3883 0.3394 0.3335 0.7552 0.7102 0.5872 0.6466 0.9725 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