Gaussian 09 GINC-KIMIK2064 CBGUSER 000261972 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1345.inp" -scrdir="/scratch/" chk=000261972.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 000261972 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 19 12 20 13 14 7 9 25 8 10 26 11 14 12 13 15 21 22 16 23 24 13 14 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.3916 1.4564 1.3916 1.4564 1.219 1.219 1.3555 1.482 1.0279 1.3555 1.482 1.0279 1.3829 1.5476 1.3828 1.5475 1.5352 1.1228 1.1142 1.5352 1.1142 1.1228 1.444 1.444 1.5253 1.1086 1.1096 1.5253 1.1096 1.1086 1.0965 1.0973 1.0971 1.0973 1.0965 1.0971 1.097 1.0903 1.0938 1.097 1.0938 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 7 7 9 8 8 10 5 5 11 6 6 12 5 5 5 15 15 21 6 6 6 16 16 23 1 1 7 2 2 8 3 3 8 4 4 7 9 9 9 17 17 27 10 10 10 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 25 25 10 26 26 11 14 14 12 13 13 15 21 22 21 22 22 16 23 24 23 24 24 7 13 13 8 14 14 8 11 11 7 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 114.0157 114.0165 124.6226 117.952 117.3859 124.6179 117.9519 117.3888 127.4198 113.0877 119.477 127.4181 113.0896 119.477 110.2593 109.6301 109.0804 110.7895 111.0255 105.9535 110.2617 109.0776 109.6306 111.0256 110.7918 105.9508 119.078 116.9733 123.8014 119.081 116.9709 123.801 116.887 126.5006 116.6014 116.8875 126.5004 116.6011 110.5641 110.6342 110.0761 109.7236 109.7442 105.9977 110.5641 110.0771 110.634 109.7436 109.7233 105.9977 111.9314 111.764 111.0024 107.4698 107.2594 107.1598 111.7638 111.9315 111.0024 107.4697 107.1603 107.259 109.3692 110.4783 102.0387 111.5867 110.9237 112.0325 109.3698 102.0388 110.4781 110.9225 111.5871 112.0327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 11 20 20 12 12 12 9 9 25 25 7 7 7 25 25 25 10 10 26 26 8 8 8 26 26 26 5 5 14 14 5 5 11 11 6 6 13 13 6 6 12 12 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 2 2 8 8 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 11 11 19 19 19 12 12 20 20 20 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 13 37 38 39 8 14 40 41 42 11 14 11 14 15 21 22 15 21 22 12 13 12 13 16 23 24 16 23 24 1 13 1 13 4 12 4 12 2 14 2 14 3 11 3 11 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 3 8 3 8 4 7 4 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 117.3279 -66.9143 64.3332 -58.8677 -178.1482 -117.3151 66.9262 -64.331 178.1515 58.8707 0.2641 -178.28 177.9115 -0.6326 155.4737 33.2425 -82.3619 -22.1858 -144.4171 99.9786 -0.2949 178.2558 -177.8876 0.663 -155.5146 82.3213 -33.2785 22.0905 -100.0736 144.3266 -7.1321 177.4183 171.3294 -4.1202 3.6232 -177.5024 -175.0486 3.8258 7.1615 -177.3881 -171.3071 4.1434 -3.654 177.4692 175.0237 -3.853 179.5413 57.7769 -59.0415 -58.9135 179.3221 62.5037 58.5317 -63.2327 179.9489 -179.5237 59.0591 -57.7598 -58.516 -179.9332 63.2479 58.9273 -62.4899 -179.3088 9.7327 -171.5136 -174.7294 4.0243 -9.7308 171.5181 174.7302 -4.0209 -60.7267 59.8846 179.4597 61.5726 -177.8161 -58.241 177.66 -61.7287 57.8464 -59.8924 60.7187 -179.468 61.7218 -177.6672 -57.8539 177.8087 -61.5802 58.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 252 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= 13530 NPrTT= 68382 LenC2= 11506 LenP2D= 35886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.62D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00292 0.00301 0.00404 0.00432 0.00528 0.00609 0.00743 0.00896 0.00948 0.01010 0.01235 0.01420 0.01718 0.01907 0.01913 0.01943 0.01966 0.02050 0.02158 0.02248 0.03639 0.03646 0.04013 0.04239 0.04276 0.04428 0.04860 0.04864 0.05371 0.05395 0.05541 0.05543 0.05556 0.05557 0.08152 0.08171 0.09086 0.09216 0.10068 0.10083 0.10659 0.10724 0.12068 0.12085 0.12595 0.12612 0.14917 0.15795 0.15929 0.15984 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16022 0.16024 0.16054 0.16209 0.21702 0.21833 0.21890 0.21897 0.22110 0.22239 0.22920 0.24474 0.24922 0.24959 0.24984 0.24999 0.25257 0.26264 0.27507 0.28240 0.28951 0.29109 0.29866 0.30104 0.31240 0.31344 0.32148 0.32158 0.32637 0.32644 0.32748 0.32757 0.33478 0.33644 0.33983 0.33985 0.34009 0.34036 0.34076 0.34087 0.34278 0.34348 0.34370 0.34431 0.34558 0.34778 0.34857 0.35096 0.37426 0.38542 0.40508 0.41444 0.42918 0.43134 0.45612 0.46484 0.48615 0.52028 0.52789 0.54210 0.62733 0.74699 0.95819 RFO step: Lambda=-9.12250124D-08. 1 2 0.00113177 0.00000093 0.00000041 0.00000011 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 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 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 2.67594 2.79975 2.67597 2.79977 2.44029 2.44029 2.56892 2.78246 1.95910 2.56890 2.78245 1.95911 2.65071 2.90547 2.65069 2.90550 2.91573 2.07962 2.10081 2.91572 2.10081 2.07963 2.71981 2.71985 2.91592 2.09696 2.09183 2.91592 2.09183 2.09696 2.09038 2.08967 2.08692 2.08967 2.09038 2.08692 2.08227 2.09354 2.08091 2.08225 2.08091 2.09354 2.02648 2.02662 2.27177 1.94319 2.06630 2.27169 1.94322 2.06635 2.23779 1.93242 2.11293 2.23768 1.93251 2.11295 1.92802 1.90054 1.91466 1.94559 1.90798 1.86594 1.92803 1.91466 1.90054 1.90799 1.94559 1.86593 2.08375 2.10276 2.09229 2.08362 2.10291 2.09227 2.04036 2.16533 2.07745 2.04028 2.16541 2.07746 1.94699 1.91314 1.90480 1.91121 1.92153 1.86432 1.94699 1.90481 1.91313 1.92153 1.91121 1.86432 1.94046 1.93923 1.93774 1.88133 1.88119 1.88133 1.93923 1.94046 1.93774 1.88133 1.88133 1.88119 1.92264 1.92959 1.83252 1.92365 1.93319 1.92056 1.92267 1.83251 1.92957 1.93320 1.92365 1.92055 2.26931 -0.97283 1.12009 -1.01031 -3.08101 -2.26880 0.97344 -1.12020 3.08088 1.01021 -0.03954 3.11237 -3.11213 0.03978 2.68663 0.54452 -1.49205 -0.52803 -2.67014 1.57648 0.03964 -3.11229 3.11219 -0.03975 -2.68663 1.49203 -0.54453 0.52808 -1.57645 2.67018 -0.05392 -3.09557 3.07641 0.03476 -0.05311 3.09736 3.09795 -0.03477 0.05395 3.09551 -3.07635 -0.03478 0.05322 -3.09791 -3.09786 0.03420 3.09023 0.97040 -1.06580 -1.07738 3.08597 1.04978 0.98174 -1.13810 3.10889 -3.09026 1.06577 -0.97043 -0.98175 -3.10891 1.13808 1.07736 -1.04980 -3.08600 0.05700 -3.07432 3.09755 -0.03378 -0.05723 3.07480 -3.09768 0.03435 -1.05148 1.04392 3.13749 1.06947 -3.11832 -1.02474 3.11424 -1.07355 1.02002 -1.04394 1.05146 -3.13751 1.07353 -3.11426 -1.02004 3.11830 -1.06949 1.02473 0.00003 0.00000 0.00000 -0.00002 0.00005 0.00005 0.00003 0.00000 0.00002 0.00006 0.00001 0.00001 -0.00001 0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00007 -0.00002 0.00003 -0.00001 -0.00001 0.00007 -0.00003 -0.00004 -0.00003 -0.00001 0.00004 0.00004 -0.00007 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00006 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00033 0.00028 0.00030 -0.00019 -0.00027 -0.00014 -0.00021 0.00008 -0.00008 -0.00005 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00022 -0.00024 -0.00024 -0.00024 0.00022 0.00022 0.00022 0.00024 0.00023 0.00023 0.00022 0.00021 0.00021 0.00001 -0.00005 0.00002 -0.00005 0.00007 0.00007 0.00004 -0.00003 0.00005 0.00005 -0.00003 0.00004 0.00001 0.00002 0.00003 0.00000 0.00006 0.00003 0.00000 0.00006 0.00000 0.00003 -0.00008 -0.00007 0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00008 -0.00003 -0.00002 0.00013 -0.00005 -0.00005 -0.00009 0.00003 0.00005 -0.00002 -0.00003 0.00005 0.00004 -0.00002 -0.00004 -0.00001 -0.00003 0.00007 0.00004 -0.00006 -0.00001 -0.00004 -0.00001 0.00008 -0.00003 0.00005 0.00000 -0.00001 0.00004 -0.00001 -0.00002 0.00006 -0.00004 -0.00001 0.00006 -0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00002 0.00003 0.00002 0.00003 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0.00004 0.00003 0.00001 0.00001 0.00004 0.00004 0.00005 -0.00002 0.00005 0.00006 -0.00001 0.00004 -0.00002 0.00011 0.00002 0.00007 0.00005 -0.00002 -0.00002 0.00006 -0.00001 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00007 0.00001 0.00000 0.00001 0.00007 0.00019 0.00006 0.00022 -0.00006 -0.00009 0.00033 -0.00010 -0.00015 -0.00010 -0.00008 0.00018 0.00004 -0.00020 0.00016 -0.00001 -0.00002 -0.00003 0.00004 -0.00006 0.00008 -0.00001 -0.00004 -0.00001 -0.00008 0.00005 0.00009 -0.00016 0.00026 -0.00008 -0.00003 0.00012 -0.00006 -0.00003 0.00013 -0.00009 0.00005 0.00005 -0.00010 0.00005 -0.00006 0.00001 -0.00004 0.00001 0.00002 0.00005 0.00001 -0.00005 0.00001 -0.00004 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00006 -0.00001 -0.00002 -0.00012 0.00015 -0.00005 0.00004 -0.00001 0.00000 0.00014 -0.00012 -0.00004 0.00027 0.00051 -0.00028 -0.00017 -0.00009 -0.00073 -0.00107 0.00037 0.00019 0.00024 0.00131 0.00119 -0.00006 -0.00018 -0.00202 -0.00205 -0.00212 -0.00056 -0.00060 -0.00066 -0.00140 -0.00123 -0.00007 0.00011 0.00191 0.00204 0.00196 0.00049 0.00062 0.00054 0.00003 -0.00022 0.00016 -0.00009 0.00017 0.00042 0.00006 0.00031 -0.00002 0.00033 -0.00021 0.00015 -0.00029 -0.00009 -0.00013 0.00007 -0.00012 -0.00006 -0.00005 -0.00012 -0.00006 -0.00005 -0.00004 0.00002 0.00003 0.00015 0.00010 0.00010 0.00005 -0.00001 0.00000 0.00014 0.00008 0.00009 -0.00010 -0.00031 0.00013 -0.00008 0.00029 0.00002 -0.00006 -0.00033 -0.00040 -0.00042 -0.00041 -0.00047 -0.00048 -0.00048 -0.00046 -0.00048 -0.00047 0.00043 0.00041 0.00042 0.00048 0.00046 0.00048 0.00049 0.00047 0.00048 2.67598 2.79978 2.67599 2.79978 2.44033 2.44033 2.56896 2.78244 1.95915 2.56897 2.78244 1.95915 2.65069 2.90558 2.65070 2.90558 2.91578 2.07960 2.10080 2.91578 2.10080 2.07960 2.71982 2.71982 2.91596 2.09696 2.09182 2.91596 2.09182 2.09696 2.09040 2.08969 2.08693 2.08969 2.09040 2.08693 2.08225 2.09361 2.08092 2.08225 2.08092 2.09361 2.02666 2.02668 2.27200 1.94313 2.06621 2.27201 1.94312 2.06620 2.23769 1.93234 2.11311 2.23772 1.93231 2.11311 1.92802 1.90052 1.91463 1.94563 1.90792 1.86602 1.92802 1.91462 1.90053 1.90791 1.94564 1.86602 2.08359 2.10302 2.09221 2.08359 2.10302 2.09221 2.04033 2.16546 2.07736 2.04033 2.16546 2.07735 1.94704 1.91308 1.90481 1.91117 1.92155 1.86433 1.94704 1.90481 1.91308 1.92154 1.91117 1.86433 1.94042 1.93922 1.93772 1.88134 1.88122 1.88135 1.93922 1.94042 1.93772 1.88134 1.88135 1.88122 1.92270 1.92958 1.83250 1.92354 1.93333 1.92051 1.92271 1.83250 1.92957 1.93334 1.92353 1.92051 2.26959 -0.97233 1.11981 -1.01047 -3.08109 -2.26953 0.97237 -1.11983 3.08108 1.01045 -0.03822 3.11356 -3.11219 0.03960 2.68461 0.54247 -1.49416 -0.52859 -2.67074 1.57582 0.03824 -3.11352 3.11212 -0.03964 -2.68472 1.49406 -0.54257 0.52857 -1.57583 2.67072 -0.05389 -3.09579 3.07657 0.03467 -0.05294 3.09778 3.09800 -0.03446 0.05392 3.09585 -3.07656 -0.03464 0.05293 -3.09800 -3.09799 0.03426 3.09011 0.97033 -1.06585 -1.07750 3.08591 1.04972 0.98170 -1.13808 3.10892 -3.09010 1.06586 -0.97032 -0.98170 -3.10892 1.13808 1.07749 -1.04972 -3.08591 0.05690 -3.07464 3.09768 -0.03386 -0.05694 3.07482 -3.09774 0.03402 -1.05188 1.04350 3.13708 1.06901 -3.11880 -1.02522 3.11378 -1.07403 1.01955 -1.04351 1.05187 -3.13709 1.07402 -3.11379 -1.01956 3.11879 -1.06902 1.02521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000016 0.003863 0.001132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.276543e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 19 12 20 13 14 7 9 25 8 10 26 11 14 12 13 15 21 22 16 23 24 13 14 17 27 28 18 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.416 1.4816 1.4161 1.4816 1.2913 1.2913 1.3594 1.4724 1.0367 1.3594 1.4724 1.0367 1.4027 1.5375 1.4027 1.5375 1.5429 1.1005 1.1117 1.5429 1.1117 1.1005 1.4393 1.4393 1.543 1.1097 1.1069 1.543 1.1069 1.1097 1.1062 1.1058 1.1044 1.1058 1.1062 1.1044 1.1019 1.1079 1.1012 1.1019 1.1012 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 7 7 9 8 8 10 5 5 11 6 6 12 5 5 5 15 15 21 6 6 6 16 16 23 1 1 7 2 2 8 3 3 8 4 4 7 9 9 9 17 17 27 10 10 10 18 18 29 15 15 15 31 31 32 16 16 16 34 34 35 1 1 1 37 37 38 2 2 2 40 40 41 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 20 9 25 25 10 26 26 11 14 14 12 13 13 15 21 22 21 22 22 16 23 24 23 24 24 7 13 13 8 14 14 8 11 11 7 12 12 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 116.1085 116.1167 130.163 111.3365 118.3902 130.1582 111.3383 118.393 128.2159 110.7196 121.0619 128.2095 110.7248 121.0631 110.4676 108.8928 109.7017 111.4744 109.3192 106.9107 110.4678 109.7019 108.8927 109.3199 111.4741 106.91 119.3902 120.4792 119.8796 119.3827 120.4878 119.8781 116.9042 124.0644 119.0289 116.8996 124.0688 119.0295 111.5542 109.6148 109.1371 109.5043 110.0957 106.8175 111.5542 109.1374 109.6144 110.0956 109.5044 106.8175 111.18 111.1095 111.0244 107.7925 107.784 107.7922 111.1096 111.18 111.0243 107.7925 107.7922 107.784 110.1592 110.5573 104.9959 110.2173 110.7634 110.04 110.1609 104.9952 110.5565 110.764 110.2173 110.0393 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 19 19 11 11 11 20 20 12 12 12 9 9 25 25 7 7 7 25 25 25 10 10 26 26 8 8 8 26 26 26 5 5 14 14 5 5 11 11 6 6 13 13 6 6 12 12 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 7 7 2 2 8 8 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 11 11 19 19 19 12 12 20 20 20 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 13 37 38 39 8 14 40 41 42 11 14 11 14 15 21 22 15 21 22 12 13 12 13 16 23 24 16 23 24 1 13 1 13 4 12 4 12 2 14 2 14 3 11 3 11 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 3 8 3 8 4 7 4 7 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 130.0221 -55.7393 64.1766 -57.8863 -176.5288 -129.9927 55.7739 -64.1825 176.5217 57.8809 -2.2652 178.3258 -178.3119 2.2791 153.9326 31.1985 -85.488 -30.2536 -152.9876 90.3258 2.2714 -178.3213 178.3152 -2.2775 -153.9327 85.4868 -31.199 30.2566 -90.3239 152.9902 -3.0894 -177.3631 176.2653 1.9916 -3.0428 177.4659 177.4993 -1.992 3.0909 177.3599 -176.262 -1.9929 3.0494 -177.4971 -177.4942 1.9592 177.0571 55.5996 -61.0657 -61.7293 176.8132 60.1479 56.2494 -65.2081 178.1266 -177.0587 61.064 -55.6014 -56.2502 -178.1275 65.2071 61.728 -60.1494 -176.8147 3.2658 -176.1458 177.4763 -1.9353 -3.2793 176.173 -177.4842 1.9682 -60.2454 59.812 179.765 61.2761 -178.6665 -58.7135 178.4327 -61.5099 58.4431 -59.8133 60.2441 -179.7663 61.5089 -178.4337 -58.4441 178.6656 -61.277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.652345 0.000000 2.818603 4.745540 0.000000 4.745581 2.818559 5.383353 0.000000 2.889700 4.835392 4.826740 2.636261 0.000000 4.835391 2.889755 2.636302 4.826715 5.613740 0.000000 2.391469 3.809206 3.627362 2.363739 1.355495 4.263147 0.000000 3.809199 2.391499 2.363726 3.627356 4.263136 1.355505 2.917094 0.000000 2.746541 6.246704 5.311064 4.107732 1.481993 6.644643 2.513241 5.341232 0.000000 6.246684 2.746471 4.107769 5.310914 6.644555 1.482002 5.341166 2.513204 7.821762 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2.199541 13.221186 1.106180 9.303657 5.875966 10.663382 11.141702 2.570948 3.205848 9.643161 4.448528 12.049760 11.681260 3.112037 2.543986 13.558668 13.237266 14.034207 1.787177 0.000000 9.369299 6.099738 6.707844 8.849507 10.101660 4.665331 8.783372 5.937845 11.294408 3.515815 8.310185 6.600024 6.945642 8.015035 12.545699 2.196193 13.824967 1.104352 9.411584 6.987710 11.204337 11.522309 3.782518 3.843412 10.315501 4.763520 12.712996 12.492317 2.530237 2.524210 14.034757 13.840411 14.713083 1.785697 1.785906 0.000000 2.129418 6.582060 2.300086 6.393891 4.890328 4.770754 4.108912 4.288079 4.922364 6.209697 2.777327 5.269850 2.817377 5.235485 6.389956 6.652749 6.932513 8.195189 1.101888 7.685421 4.264913 4.892671 6.781736 6.707056 5.853615 4.207676 7.088102 6.675650 6.385485 6.373710 6.959523 6.538929 8.005620 8.652115 8.636822 8.675353 0.000000 2.138945 6.540596 3.461062 5.804129 4.103852 5.415674 3.640769 4.637982 3.986684 6.811202 2.740306 5.241272 3.353185 4.857833 5.493603 7.376142 5.983869 8.883185 1.107856 7.651898 3.625343 3.606599 7.511228 7.037555 5.009610 5.135058 6.034103 6.045643 6.948788 7.345164 5.784982 5.798358 7.085093 9.137430 9.437173 9.415431 1.812520 0.000000 2.062010 7.629716 3.898566 6.751221 4.651237 6.296623 4.370031 5.547929 4.139965 7.762489 3.340476 6.239554 4.048958 5.793082 5.464872 8.356591 5.654483 9.892116 1.101169 8.583447 3.357177 3.984462 8.286044 8.155296 5.672096 5.865425 6.272125 5.874538 8.089286 8.132212 5.597201 5.145359 6.727350 10.283387 10.310484 10.426009 1.813017 1.809974 0.000000 6.582517 2.129443 6.394053 2.301335 4.771398 4.889985 4.288714 4.108953 6.210255 4.921486 5.270285 2.777549 5.235755 2.818174 6.653005 6.389038 8.195456 6.931248 7.685902 1.101880 6.707446 6.782611 4.891549 4.263940 4.208379 5.853354 6.374082 6.385383 6.674941 7.087264 8.637346 8.652289 8.675459 6.537599 6.958079 8.004395 7.887382 7.643629 8.575122 0.000000 7.629783 2.062011 6.751021 3.899511 6.297029 4.650539 5.548280 4.369806 7.762850 4.138703 6.239661 3.340557 5.793007 4.049484 8.356726 5.463381 9.892267 5.652649 8.583375 1.101171 8.155488 8.286706 3.983119 3.355829 5.865907 5.671398 8.132477 8.089110 5.873175 6.270722 10.310875 10.283430 10.426037 5.143467 5.595295 6.725506 8.574541 8.545987 9.561315 1.813018 0.000000 6.540491 2.138945 5.803844 3.462145 5.416004 4.103044 4.638297 3.640478 6.811387 3.985322 5.241284 2.740416 4.857751 3.353897 7.376157 5.492145 8.883153 5.982147 7.651565 1.107856 7.037544 7.511638 3.605001 3.624003 5.135535 5.008833 7.345340 6.948555 6.044371 6.032691 9.437327 9.137268 9.415310 5.796668 5.783121 7.083381 7.642754 7.822813 8.545717 1.812512 1.809966 0.000000 0.5829994 0.1658427 0.1319183 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= 230 231 231 231 231 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 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 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 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= 13530 NPrTT= 68382 LenC2= 11420 LenP2D= 35479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.15D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 230 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -955.412596901864 -955.532001451395 -0.119404549530 -955.594902819328 -0.062901367933 -955.131285989354 0.463616829974 -955.776131702868 -0.644845713515 -955.812875821623 -0.036744118755 -955.814542419257 -0.001666597634 -955.814583672864 -0.000041253607 -955.814592557328 -0.000008884464 -955.814593022137 -0.000000464809 -955.814818813159 -0.000225791021 -955.814819817940 -0.000001004781 -955.814812783384 0.000007034556 -955.814821848861 -0.000009065477 -955.814822328617 -0.000000479757 -955.814822342683 -0.000000014065 -955.814822344061 -0.000000001378 -955.814822344091 -0.000000000030 -955.814822344125 -0.000000000035 -955.814822344 19 9.521966745670e+02 -5.476376178798e+03 1.946658465471e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. -1.55930632e-04 -3.53069407e-05 3.42463379e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005586658 0.006730272 0.007648607 -0.005595093 -0.006724896 -0.007642003 -0.019814041 0.084630171 0.014302685 0.019811490 -0.084633150 -0.014317627 0.010768725 0.010794640 0.005719417 -0.010765460 -0.010787245 -0.005752885 -0.014436154 -0.013843904 -0.001380102 0.014428246 0.013840135 0.001397282 0.000161752 0.002077243 0.006701297 -0.000156848 -0.002071708 -0.006685297 -0.003544068 0.002562050 0.004028732 0.003556936 -0.002572772 -0.004038508 0.006589868 -0.088093013 -0.013337797 -0.006595270 0.088101869 0.013360422 -0.003013191 -0.003758916 -0.000623589 0.003015251 0.003760545 0.000626424 0.007165810 -0.000404260 0.001389110 -0.007167133 0.000404653 -0.001383423 0.003298575 0.009425653 0.010795306 -0.003296489 -0.009420082 -0.010802070 0.000817183 -0.012638793 -0.009111736 0.002385942 -0.001898342 0.000964145 -0.002389087 0.001903477 -0.000968327 -0.000817125 0.012619384 0.009116028 -0.007070485 -0.000082612 -0.000199832 0.007068280 0.000084631 0.000203473 -0.000197286 -0.000161964 -0.001628151 -0.001634494 0.001860981 -0.000711308 0.001634844 -0.001859483 0.000706686 0.000199071 0.000157171 0.001626738 0.000357331 0.002485721 -0.005886618 -0.001514654 0.003785461 0.003929966 0.004279233 -0.002959517 0.001116626 0.001510646 -0.003781927 -0.003935791 -0.000350308 -0.002490613 0.005883731 -0.004279645 0.002959624 -0.001111042 -0.001724925 0.003974729 -0.002538822 0.002461141 -0.001569805 -0.011259651 0.003706125 0.008132100 -0.005415617 0.001728715 -0.003975589 0.002538689 -0.003706664 -0.008130830 0.005414782 -0.002463403 0.001568909 0.011260048 0.088101869 0.016717333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.842043341065 -955.842117216680 -0.000073875615 -955.842105733195 0.000011483485 -955.842116485687 -0.000010752492 -955.842223040860 -0.000106555173 -955.842225609383 -0.000002568523 -955.842216303845 0.000009305539 -955.842225836974 -0.000009533129 -955.842226379689 -0.000000542715 -955.842226380143 -0.000000000454 -955.842226380701 -0.000000000558 -955.842226380813 -0.000000000112 -955.842226380848 -0.000000000035 -955.842226381 13 9.512404170270e+02 -5.426835734002e+03 1.922496982674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 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. (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 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 -18.774572 -18.774567 -18.745264 -18.745262 -14.035852 -14.035842 -9.982090 -9.982065 -9.967298 -9.967271 -9.950285 -9.950259 -9.933944 -9.933939 -9.929214 -9.929182 -9.905435 -9.905434 -9.892240 -9.892240 -0.956858 -0.950755 -0.932959 -0.927800 -0.868923 -0.866669 -0.752475 -0.724976 -0.710385 -0.679483 -0.647920 -0.639132 -0.622243 -0.598334 -0.590665 -0.553435 -0.549809 -0.543595 -0.513916 -0.487579 -0.469276 -0.462436 -0.446878 -0.442580 -0.429210 -0.425816 -0.412615 -0.404623 -0.401159 -0.391733 -0.378362 -0.377152 -0.375824 -0.375049 -0.363132 -0.357395 -0.354489 -0.351816 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85942 0.93966 0.91496 1.18311 1.02028 1.22289 0.39236 0.21189 0.43031 1.13233 0.85942 0.93966 0.91496 1.18307 1.02041 1.22280 0.39235 0.21200 0.43026 1.13252 0.85919 0.96844 0.88732 1.27504 1.06979 1.02204 0.42315 0.26238 0.38871 1.13252 0.85919 0.96844 0.88732 1.27501 1.06981 1.02204 0.42314 0.26240 0.38870 1.15913 0.83112 0.82301 0.74467 0.96167 1.01837 1.12708 0.07551 0.20371 0.42653 1.15913 0.83112 0.82301 0.74466 0.96169 1.01834 1.12709 0.07552 0.20370 0.42652 1.17440 0.81384 0.76372 0.39968 0.85307 0.93633 0.77228 -0.05733 -0.05882 0.18540 1.17440 0.81384 0.76372 0.39971 0.85307 0.93634 0.77227 -0.05728 -0.05905 0.18546 1.17431 0.81426 0.73484 0.62445 0.77319 0.91053 0.95416 0.02506 0.11467 0.20080 1.17431 0.81426 0.73484 0.62446 0.77321 0.91052 0.95415 0.02504 0.11467 0.20079 1.17425 0.81403 0.74952 0.31661 0.84093 0.83325 0.91507 0.10269 -0.08099 0.23583 1.17425 0.81403 0.74952 0.31663 0.84092 0.83324 0.91509 0.10264 -0.08098 0.23589 1.17451 0.81377 0.77959 0.36627 0.92282 0.84275 0.74020 0.08877 0.09638 0.20398 1.17451 0.81377 0.77959 0.36629 0.92282 0.84275 0.74019 0.08859 0.09645 0.20398 1.17429 0.81429 0.72375 0.61772 0.85519 0.88204 0.92156 0.06275 0.14157 0.19205 1.17429 0.81429 0.72375 0.61773 0.85518 0.88205 0.92156 0.06273 0.14158 0.19205 1.17425 0.81439 0.72451 0.68457 0.87315 0.90998 0.92090 0.14856 0.20581 0.21979 1.17425 0.81439 0.72451 0.68456 0.87316 0.90997 0.92090 0.14859 0.20579 0.21978 1.17438 0.81430 0.74801 0.68944 0.98786 0.76454 0.87163 0.21343 0.10356 0.15424 1.17438 0.81430 0.74802 0.68942 0.98784 0.76464 0.87154 0.21344 0.10359 0.15419 0.50804 0.22460 0.51185 0.28190 0.51185 0.28191 0.50803 0.22458 0.47488 0.18421 0.47489 0.18422 0.51327 0.28824 0.51235 0.26712 0.51235 0.26712 0.51328 0.28825 0.51025 0.27903 0.51009 0.27350 0.51069 0.26520 0.51009 0.27350 0.51025 0.27904 0.51069 0.26520 0.50697 0.21743 0.51290 0.28238 0.51482 0.26219 0.50699 0.21747 0.51482 0.26218 0.51290 0.28237 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.307212 -0.307260 -0.288581 -0.288580 -0.370794 -0.370784 0.217426 0.217529 -0.326270 -0.326257 0.098808 0.098778 -0.029040 -0.028945 -0.385194 -0.385205 -0.675899 -0.675902 -0.521382 -0.521344 0.267357 0.206246 0.206234 0.267391 0.340903 0.340899 0.198487 0.220527 0.220526 0.198479 0.210711 0.216413 0.224110 0.216412 0.210708 0.224111 0.275596 0.204721 0.222992 0.275542 0.223008 0.204734 0.00000 -2.91381076e-04 -2.51810352e-04 6.09994330e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0007 -0.0006 0.0016 0.0018 -90.0653 -124.9178 -121.3477 1.3235 -5.4837 -9.6090 22.0449 -12.8075 -9.2374 1.3235 -5.4837 -9.6090 0.0105 -0.2879 2.0735 0.0004 -0.0878 0.5210 0.0652 0.0180 0.7078 -0.0094 -7755.0994 -2146.3508 -242.9896 -67.5434 36.4343 184.7781 -65.2204 44.4189 -0.6848 -1680.1369 -1426.7141 -418.4424 -14.5616 -5.2454 19.1156 0 -955.8422264 5.496E-9 1.948E-5 16.38988,-9.5220676,-6.8678123,0.9839607,-4.0770236,-7.1440585 C01 [X(C14H22N2O4)] -0.0002914 -0.0002518 0.00061 @ 0.000017078 0.000006606 -0.000029139 0.000002715 -0.000023089 0.000018165 -0.000040238 0.000035038 0.000001680 0.000001175 -0.000045321 -0.000015232 0.000032216 0.000043314 -0.000033756 -0.000022744 -0.000023816 0.000036680 -0.000067108 0.000035310 0.000014817 0.000076080 -0.000014047 -0.000037500 -0.000004540 -0.000003043 0.000010995 -0.000009492 0.000006429 -0.000019605 0.000004929 -0.000011472 0.000008263 0.000002967 -0.000000520 -0.000020588 0.000001189 -0.000021124 0.000007308 -0.000017179 -0.000011719 0.000055865 -0.000006877 -0.000005467 0.000006340 0.000006275 0.000007206 -0.000003064 0.000021220 -0.000001481 0.000002016 -0.000021027 0.000001790 -0.000001910 0.000018803 0.000012921 0.000064455 -0.000006296 0.000013725 -0.000067378 0.000000817 0.000000344 -0.000001119 0.000002351 -0.000007903 0.000000901 -0.000003333 0.000009487 0.000001425 -0.000001418 0.000009857 0.000005557 -0.000000085 -0.000022685 0.000003844 -0.000003559 0.000015286 -0.000002235 0.000000001 0.000002472 -0.000005416 0.000001807 -0.000000321 0.000001075 -0.000001261 -0.000000290 -0.000000672 -0.000001441 -0.000000821 0.000005270 -0.000002992 -0.000001824 -0.000005789 -0.000003014 0.000004584 0.000000212 -0.000002575 -0.000004825 0.000003885 0.000003061 -0.000004455 -0.000000382 0.000002877 0.000001884 0.000006080 0.000002419 0.000004632 -0.000003982 -0.000002008 -0.000005583 -0.000023418 -0.000005832 0.000001197 -0.000029233 0.000010834 -0.000004678 -0.000013351 0.000013168 0.000002843 0.000017154 -0.000006286 0.000002240 0.000011490 0.000007322 -0.000002684 0.000030290 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000261972 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31241.inp" -scrdir="/scratch/" chk=000261972-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 000261972 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000094 0.000023 0.067068 0.020153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.867107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.2561059267 244 568 244 76 76 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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.788885 0.000000 2.885498 4.847607 0.000000 4.847625 2.885798 5.490128 0.000000 2.943916 4.864311 4.883553 2.606254 0.000000 4.864246 2.943627 2.606479 4.883537 5.580574 0.000000 2.433579 3.873264 3.662062 2.414137 1.359413 4.229863 0.000000 3.873164 2.433487 2.414211 3.662088 4.229850 1.359403 2.887308 0.000000 2.937472 6.309744 5.518486 4.037418 1.472413 6.714779 2.568647 5.408773 0.000000 6.309635 2.936933 4.037680 5.518308 6.714615 1.472409 5.408664 2.568584 7.960370 0.000000 1.416048 4.374114 2.412697 3.692109 2.484915 3.712054 1.402696 2.565752 3.177200 5.096286 0.000000 4.374087 1.416064 3.692158 2.412768 3.712012 2.484829 2.565763 1.402683 5.096313 3.176966 2.960532 0.000000 2.478745 3.854494 1.291344 4.201113 3.758549 2.385637 2.459780 1.537527 4.606705 3.835272 1.439260 2.560684 0.000000 3.854528 2.478885 4.201118 1.291344 2.385556 3.758502 1.537509 2.459771 3.835222 4.606506 2.560666 1.439283 2.914167 0.000000 4.355020 7.195283 6.918998 4.602011 2.477394 7.963336 3.769810 6.628554 1.542937 9.125866 4.573319 6.119494 5.967909 4.755172 0.000000 7.195417 4.354416 4.602431 6.918828 7.963368 2.477391 6.628592 3.769777 9.126163 1.542935 6.119655 4.573095 4.755317 5.967732 10.390481 0.000000 5.067525 8.671078 7.858331 6.117678 3.847818 9.212792 5.070010 7.910303 2.551655 10.453717 5.630928 7.535572 7.060397 6.205402 1.543036 11.649532 0.000000 8.671141 5.066840 6.118082 7.858053 9.212688 3.847816 7.910245 5.069954 10.453859 2.551655 7.535660 5.630643 6.205516 7.060134 11.649306 1.543037 12.969879 0.000000 1.481565 6.613466 2.976674 5.948607 4.129841 5.262536 3.598993 4.515806 3.963876 6.719507 2.459013 5.245247 3.046262 4.913512 5.428989 7.327420 5.902562 8.857459 0.000000 6.613581 1.481577 5.948520 2.977650 5.262919 4.129274 4.516182 3.598845 6.719820 3.962793 5.245406 2.459145 4.913543 3.046875 7.327494 5.427817 8.857540 5.901120 7.639129 0.000000 2.262267 6.611121 5.032252 4.670628 2.104382 6.573549 2.762739 5.348250 1.100488 7.908231 2.904335 5.292971 4.310666 4.211042 2.198850 9.012028 2.833685 10.399447 3.331873 7.081595 0.000000 3.205650 6.731162 5.791156 4.512075 2.123098 7.063415 3.069791 5.794105 1.111702 8.323206 3.545942 5.534961 4.945184 4.314802 2.179788 9.384074 2.761482 10.738443 3.851365 7.292419 1.777271 0.000000 6.730801 3.205187 4.512261 5.790954 7.063026 2.123097 5.793838 3.069720 8.322885 1.111701 5.534761 3.545718 4.314814 4.944982 9.383428 2.179794 10.737895 2.761498 7.291829 3.850142 8.229888 8.811949 0.000000 6.611046 2.261594 4.670848 5.031968 6.573335 2.104382 5.348097 2.762649 7.908195 1.100494 5.292927 2.904015 4.211038 4.310352 9.011653 2.198848 10.399237 2.833672 7.081432 3.330701 8.008391 8.230210 1.777267 0.000000 3.958829 4.685044 5.648636 2.007033 1.036711 5.946536 1.987037 4.591823 2.166647 6.917551 3.325249 3.766974 4.436746 2.329464 2.630233 8.241768 4.121975 9.379782 5.122409 4.879475 2.999683 2.722910 7.229987 6.628102 0.000000 4.685047 3.958573 2.007351 5.648675 5.946655 1.036716 4.591924 1.987054 6.917867 2.166677 3.767105 3.325214 2.329614 4.436767 8.241938 2.630292 9.380104 4.122036 4.879032 5.121888 6.628496 7.230485 2.722931 2.999715 6.459934 0.000000 5.088997 7.114482 7.488446 4.330006 2.696786 8.249511 4.053282 6.891660 2.182090 9.309966 5.082244 6.189440 6.429746 4.760307 1.109662 10.606846 2.180751 11.794321 6.128270 7.168462 3.107015 2.546898 9.596286 9.064555 2.443034 8.640256 0.000000 4.563234 7.082413 6.953055 4.577411 2.731382 7.895387 3.880059 6.583338 2.173895 9.010029 4.693998 6.047796 6.000077 4.740620 1.106947 10.343137 2.186328 11.556383 5.814032 7.043260 2.531071 3.091382 9.137171 8.937706 2.815237 8.195591 1.779734 0.000000 7.082778 4.562635 4.577866 6.952904 7.895614 2.731371 6.583509 3.880032 9.010611 2.173897 6.048105 4.693784 4.740780 5.999905 10.343444 1.106947 11.556972 2.186328 7.043481 5.813008 8.938396 9.138113 3.091389 2.531082 8.195581 2.815284 10.527054 10.414215 0.000000 7.114611 5.088474 4.330474 7.488359 8.249596 2.696791 6.891746 4.053285 9.310308 2.182083 6.189633 5.082089 4.760511 6.429662 10.606932 1.109662 11.794626 2.180752 7.168280 6.127178 9.064981 9.596937 2.546892 3.107013 8.640160 2.443102 10.932191 10.526866 1.779735 0.000000 5.272701 8.993192 8.090017 6.445248 4.162098 9.495769 5.366142 8.203247 2.819906 10.754150 5.881578 7.855577 7.318708 6.527081 2.199541 11.877191 1.106181 13.221506 5.877508 9.303959 3.205881 2.570942 11.141405 10.663440 4.448467 9.643620 2.543980 3.112038 11.682122 12.050306 0.000000 4.767314 8.974141 7.598971 6.620482 4.188807 9.194062 5.240689 7.950390 2.815229 10.500534 5.552125 7.749950 6.947183 6.518345 2.198369 11.647136 1.105805 13.015031 5.548897 9.214126 2.649677 3.113645 10.753076 10.561662 4.668720 9.250721 3.108075 2.551812 11.585692 11.687806 1.787177 0.000000 6.100424 9.369114 8.849765 6.707387 4.665335 10.101655 5.937887 8.783352 3.515818 11.294102 6.600294 8.310007 8.015275 6.945490 2.196194 12.545750 1.104353 13.824750 6.989135 9.411541 3.843418 3.782509 11.521583 11.203943 4.763460 10.315734 2.524216 2.530233 12.492741 12.713146 1.785906 1.785697 0.000000 8.974212 4.766594 6.620845 7.598618 9.193915 4.188804 7.950295 5.240614 10.500638 2.815240 7.750014 5.551797 6.518415 6.946846 11.646839 2.198369 13.014965 1.105806 9.214134 5.547420 10.561832 10.753615 3.113679 2.649671 9.250337 4.668773 11.687426 11.585007 2.551806 3.108076 13.237540 13.153258 13.840110 0.000000 8.993072 5.272045 6.445611 8.089716 9.495500 4.162097 8.203078 5.366079 10.754049 2.819895 7.855546 5.881290 6.527176 7.318439 11.876697 2.199541 13.221186 1.106181 9.303657 5.875966 10.663382 11.141702 2.570948 3.205847 9.643161 4.448528 12.049759 11.681260 3.112037 2.543987 13.558668 13.237266 14.034207 1.787177 0.000000 9.369299 6.099738 6.707845 8.849508 10.101661 4.665331 8.783372 5.937844 11.294409 3.515815 8.310185 6.600024 6.945642 8.015035 12.545699 2.196194 13.824967 1.104351 9.411585 6.987710 11.204337 11.522309 3.782517 3.843411 10.315501 4.763520 12.712996 12.492317 2.530237 2.524211 14.034758 13.840411 14.713084 1.785697 1.785906 0.000000 2.129417 6.582060 2.300086 6.393892 4.890328 4.770754 4.108913 4.288080 4.922364 6.209697 2.777327 5.269850 2.817377 5.235486 6.389956 6.652749 6.932512 8.195189 1.101888 7.685421 4.264914 4.892671 6.781736 6.707056 5.853615 4.207676 7.088102 6.675650 6.385485 6.373710 6.959524 6.538929 8.005621 8.652116 8.636822 8.675353 0.000000 2.138945 6.540596 3.461062 5.804129 4.103852 5.415674 3.640770 4.637982 3.986684 6.811202 2.740305 5.241272 3.353185 4.857834 5.493603 7.376142 5.983869 8.883186 1.107855 7.651899 3.625343 3.606600 7.511228 7.037556 5.009610 5.135058 6.034104 6.045643 6.948788 7.345164 5.784982 5.798357 7.085093 9.137430 9.437173 9.415431 1.812519 0.000000 2.062010 7.629716 3.898566 6.751221 4.651237 6.296623 4.370032 5.547930 4.139965 7.762489 3.340476 6.239554 4.048958 5.793082 5.464872 8.356591 5.654482 9.892116 1.101170 8.583448 3.357177 3.984462 8.286044 8.155297 5.672096 5.865425 6.272125 5.874538 8.089286 8.132212 5.597201 5.145359 6.727350 10.283388 10.310485 10.426009 1.813017 1.809974 0.000000 6.582517 2.129443 6.394053 2.301336 4.771399 4.889985 4.288713 4.108952 6.210255 4.921486 5.270286 2.777549 5.235756 2.818174 6.653005 6.389038 8.195456 6.931248 7.685902 1.101880 6.707447 6.782612 4.891549 4.263941 4.208379 5.853354 6.374082 6.385383 6.674941 7.087264 8.637346 8.652289 8.675460 6.537599 6.958079 8.004394 7.887382 7.643630 8.575122 0.000000 7.629783 2.062011 6.751020 3.899511 6.297029 4.650539 5.548279 4.369805 7.762850 4.138703 6.239661 3.340557 5.793008 4.049484 8.356726 5.463381 9.892266 5.652650 8.583374 1.101170 8.155488 8.286706 3.983119 3.355829 5.865907 5.671398 8.132476 8.089109 5.873176 6.270722 10.310875 10.283429 10.426037 5.143468 5.595295 6.725506 8.574541 8.545987 9.561315 1.813017 0.000000 6.540491 2.138945 5.803844 3.462145 5.416004 4.103045 4.638296 3.640478 6.811387 3.985322 5.241285 2.740417 4.857751 3.353897 7.376157 5.492145 8.883153 5.982148 7.651565 1.107856 7.037544 7.511638 3.605002 3.624003 5.135535 5.008834 7.345339 6.948554 6.044371 6.032692 9.437327 9.137268 9.415310 5.796669 5.783121 7.083381 7.642755 7.822813 8.545717 1.812512 1.809966 0.000000 C14H22N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,15,16,9,10,7,8,14,13,11,12,5,6,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:42OOO1O1NNC3C3CCC3C3C3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s1s7;s2s8;s3s8s11;s4s7s12;s9;s10;s15;s16;s1;s2;s9;s9;s10;s10;s5;s6;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5829994 0.1658427 0.1319183 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11420 LenP2D= 35479. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 9.15D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 230 231 231 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -955.441146497013 -955.537247383844 -0.096100886831 -955.573764351169 -0.036516967325 -955.137969773998 0.435794577171 -955.816464749494 -0.678494975496 -955.838991407062 -0.022526657569 -955.841953974214 -0.002962567151 -955.842106934363 -0.000152960149 -955.842143286940 -0.000036352577 -955.842145458137 -0.000002171197 -955.842148770408 -0.000003312271 -955.842212518587 -0.000063748179 -955.842216495670 -0.000003977083 -955.842208283041 0.000008212630 -955.842216538987 -0.000008255946 -955.842217039697 -0.000000500710 -955.842217040027 -0.000000000330 -955.842217040340 -0.000000000314 -955.842217040510 -0.000000000169 -955.842217040480 0.000000000030 -955.842217040 20 9.512404409716e+02 -5.426835736415e+03 1.922496972476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 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= 402652516 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= 720000000 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= 1.28D-14 1.00D-09 XBig12= 1.20D+03 2.80D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 5.65D+02 2.71D+00. 126 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 1.05D+00 9.63D-02. 126 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 3.70D-04 1.59D-03. 71 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.79D-08 1.49D-05. 5 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.34D-12 1.19D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 2.07D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.70D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.195 -26.449 212.017 -13.681 5.882 113.033 591.866 -243.832 570.617 -69.845 72.961 200.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4432.200S Thu Mar 8 03:45:08 2018 -18.77457 -18.77457 -18.74526 -18.74526 -14.03585 -14.03584 -9.98209 -9.98206 -9.96730 -9.96727 -9.95029 -9.95026 -9.93394 -9.93394 -9.92921 -9.92918 -9.90543 -9.90543 -9.89224 -9.89224 -0.95686 -0.95075 -0.93296 -0.92780 -0.86892 -0.86667 -0.75247 -0.72498 -0.71038 -0.67948 -0.64792 -0.63913 -0.62224 -0.59833 -0.59066 -0.55343 -0.54981 -0.54359 -0.51392 -0.48758 -0.46928 -0.46244 -0.44688 -0.44258 -0.42921 -0.42582 -0.41261 -0.40462 -0.40116 -0.39173 -0.37836 -0.37715 -0.37582 -0.37505 -0.36313 -0.35740 -0.35449 -0.35182 -0.34019 -0.33118 -0.32757 -0.32748 -0.31510 -0.31144 -0.30803 -0.30186 -0.29448 -0.28836 -0.27681 -0.26922 -0.23985 -0.23198 -0.20848 -0.20424 -0.18861 -0.16194 -0.12012 -0.01002 -0.00356 0.03879 0.04580 0.07470 0.07479 0.08568 0.08588 0.09898 0.10567 0.11121 0.11893 0.12109 0.12401 0.12657 0.12882 0.13555 0.15041 0.15065 0.15891 0.16044 0.16490 0.16855 0.16903 0.17328 0.17921 0.18305 0.18625 0.18705 0.19339 0.20058 0.20467 0.20498 0.20934 0.21686 0.22107 0.22831 0.23094 0.23768 0.24160 0.24585 0.25883 0.26203 0.26627 0.26713 0.27575 0.27866 0.28444 0.28851 0.30041 0.30053 0.31130 0.31145 0.31514 0.32016 0.32631 0.32705 0.33876 0.34281 0.34466 0.35286 0.35571 0.36024 0.36791 0.39204 0.40476 0.40870 0.42414 0.43125 0.43144 0.43944 0.45109 0.45650 0.46066 0.47675 0.48009 0.48838 0.50068 0.51297 0.53035 0.55819 0.57421 0.57613 0.59478 0.62158 0.62770 0.63442 0.64620 0.66796 0.72362 0.72519 0.75401 0.76538 0.77780 0.79390 0.80825 0.82485 0.83856 0.84753 0.86125 0.86837 0.88025 0.88945 0.89837 0.91557 0.92223 0.93733 0.94935 0.95335 0.97336 0.97799 0.99111 1.01004 1.01298 1.02519 1.03797 1.04723 1.05824 1.06666 1.06979 1.08190 1.08730 1.09541 1.09975 1.10146 1.11380 1.11646 1.12957 1.14358 1.16404 1.16849 1.18263 1.18586 1.21337 1.21520 1.22199 1.24879 1.25516 1.32445 1.34050 1.36905 1.45211 1.57269 1.69868 1.72841 1.75182 1.79855 22.26147 22.50220 22.50242 22.53054 22.53457 22.55624 22.59021 22.60287 22.61929 22.62162 22.64561 22.64588 22.71295 22.76040 31.49952 31.54466 41.54807 41.56130 41.56672 41.59797 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.307215 -0.307262 -0.288587 -0.288587 -0.370810 -0.370800 0.217373 0.217475 -0.326248 -0.326235 0.098809 0.098780 -0.028992 -0.028897 -0.385174 -0.385185 -0.675899 -0.675902 -0.521370 -0.521332 0.267354 0.206238 0.206226 0.267388 0.340907 0.340904 0.198485 0.220522 0.220521 0.198477 0.210711 0.216413 0.224108 0.216412 0.210708 0.224110 0.275594 0.204718 0.222988 0.275540 0.223003 0.204731 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.307215 -0.307262 -0.288587 -0.288587 -0.029903 -0.029896 0.217373 0.217475 0.147344 0.147380 0.098809 0.098780 -0.028992 -0.028897 0.033833 0.033813 -0.024667 -0.024673 0.181930 0.181943 0.00000 -2.97024662e-04 -2.54972224e-04 6.05513904e-04 2.96195368e+02 -2.64493801e+01 2.12016824e+02 -1.36809777e+01 5.88246886e+00 1.13032963e+02 -8.9029 -1.3282 -0.0007 -0.0001 0.0005 5.7640 18.4967 28.3182 42.8927 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 18.4967 26.5253 42.8927 52.6481 60.0527 66.7411 76.7243 77.2877 98.8159 103.6329 116.0215 154.5076 167.6215 176.9481 179.5816 193.1604 210.4913 219.4691 220.6466 235.5694 253.3477 266.1626 277.8915 320.0523 323.5236 358.3217 372.1009 424.8301 439.5813 448.2009 460.8914 478.4929 520.6725 590.0402 619.0328 657.3404 720.8881 748.2842 748.9220 786.0631 787.1681 793.7134 815.4328 832.9565 876.0626 877.5803 891.0497 902.8389 911.0406 971.3681 1025.9276 1029.4490 1054.1815 1066.4722 1091.6763 1095.4770 1108.9295 1109.5109 1125.7496 1126.1963 1156.2679 1157.6452 1159.1169 1161.9795 1240.8804 1241.2652 1251.3863 1262.6063 1285.2448 1286.1897 1305.4971 1310.9250 1313.9092 1322.7226 1360.5598 1365.1392 1395.3043 1395.3447 1423.8547 1424.2654 1450.6130 1450.7909 1471.5076 1473.0343 1476.5928 1479.0672 1479.4068 1480.3283 1484.3715 1487.7204 1488.8458 1489.1368 1494.8831 1496.6363 1545.6174 1557.4792 1621.4103 1625.4421 2946.2727 2946.3159 2968.6678 2969.1046 2974.5058 2974.5346 2980.2155 2980.2868 3031.3131 3031.3320 3074.6868 3074.7108 3080.3939 3080.4389 3083.4855 3083.5044 3097.7207 3097.7804 3122.8535 3122.8982 3320.8886 3327.0719 3.8217 3.0007 1.8811 2.0059 3.6648 2.7740 2.8430 3.1171 2.7723 3.3113 3.1618 1.5165 1.3667 2.4045 3.1721 3.3267 3.9825 1.1513 1.1276 3.5537 3.2125 5.6959 3.6919 7.2357 5.8954 8.0672 4.5911 8.5767 6.6680 5.9181 3.6112 5.2831 8.6667 6.7714 9.1846 7.4845 11.0748 1.0983 1.0911 1.6433 1.1331 4.4311 3.1323 5.7294 1.3470 1.2073 4.4474 1.8375 1.7763 6.9281 4.3158 4.3652 3.2872 2.8390 4.6363 3.1993 1.2590 1.3036 2.1027 2.0925 1.7367 1.8005 1.6178 1.6559 1.2536 1.2461 2.1545 2.4801 1.1690 1.1253 1.9258 4.5875 1.4927 2.2449 1.4970 1.5543 1.2089 1.2099 1.2177 1.1945 1.0748 1.0662 1.1706 1.0651 1.2706 1.0618 1.0467 1.0829 1.2601 1.1282 1.1100 1.9238 1.2984 1.2448 2.4752 3.0027 11.0624 10.9705 1.0711 1.0711 1.0345 1.0347 1.0619 1.0620 1.0363 1.0364 1.0981 1.0981 1.0998 1.0998 1.0972 1.0973 1.0994 1.0994 1.0923 1.0923 1.1049 1.1049 1.0740 1.0749 0.0008 0.0012 0.0020 0.0033 0.0078 0.0073 0.0099 0.0110 0.0159 0.0210 0.0251 0.0213 0.0226 0.0444 0.0603 0.0731 0.1040 0.0327 0.0323 0.1162 0.1215 0.2377 0.1680 0.4367 0.3636 0.6103 0.3745 0.9120 0.7591 0.7005 0.4520 0.7127 1.3843 1.3890 2.0737 1.9054 3.3910 0.3623 0.3606 0.5983 0.4137 1.6447 1.2271 2.3421 0.6091 0.5478 2.0805 0.8825 0.8686 3.8515 2.6764 2.7256 2.1523 1.9025 3.2555 2.2621 0.9122 0.9455 1.5700 1.5637 1.3680 1.4217 1.2806 1.3173 1.1373 1.1312 1.9878 2.3295 1.1377 1.0968 1.9338 4.6450 1.5182 2.3141 1.6327 1.7067 1.3867 1.3879 1.4545 1.4276 1.3326 1.3221 1.4934 1.3616 1.6322 1.3686 1.3498 1.3982 1.6359 1.4713 1.4497 2.5135 1.7095 1.6427 3.4839 4.2915 17.1350 17.0773 5.4780 5.4781 5.3716 5.3740 5.5357 5.5360 5.4230 5.4234 5.9450 5.9450 6.1260 6.1260 6.1343 6.1346 6.1586 6.1586 6.1757 6.1759 6.3487 6.3489 6.9786 7.0101 0.7826 0.0000 1.6492 0.0000 1.6044 1.1957 0.0021 2.2111 0.0001 12.6672 0.0000 0.7604 0.0000 1.6165 0.0000 0.9579 0.0000 0.0000 0.0971 0.0000 3.3302 13.5069 0.0000 0.0001 24.1431 0.0000 4.6796 6.6505 0.0000 0.0000 43.5790 0.0000 0.0000 0.0000 10.4658 18.6022 3.6136 0.0008 17.0819 0.0072 145.8555 0.0000 0.0000 42.4142 0.0001 11.6051 0.0000 10.7659 0.0000 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