Gaussian 09 GINC-KIMIK2065 CBGUSER 000233939 EM64L-G09RevD.01 19-Dec-2017 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 332.22499999999974 0 1 AuxInfo=1/0/N:25,26,17,18,19,20,15,16,21,22,11,12,9,10,13,14,7,8,23,24,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5s9;s6s10;s9;s10s15;s11;s12s17;s11;s12;s13s19;s14s20;s1s3s5;s2s4s6;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29935.inp" -scrdir="/scratch/" chk=000233939.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 000233939 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 22 25 25 25 26 26 26 23 25 24 26 23 24 13 23 35 14 24 36 8 9 11 10 12 13 15 14 16 17 19 18 20 21 22 16 27 28 18 29 30 21 31 22 32 33 34 37 38 39 40 41 42 1.3906 1.4548 1.3906 1.4548 1.2101 1.2101 1.43 1.3983 1.028 1.43 1.3983 1.028 1.4508 1.4222 1.4228 1.4222 1.4228 1.4212 1.4493 1.4212 1.4493 1.4507 1.4047 1.4507 1.4047 1.4052 1.4052 1.3552 1.0915 1.0915 1.3542 1.0899 1.0899 1.3904 1.0913 1.3904 1.0913 1.0976 1.0976 1.0957 1.095 1.095 1.0957 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 13 13 23 14 14 24 8 8 9 7 7 10 7 7 13 8 8 14 7 7 17 8 8 18 5 5 9 6 6 10 9 9 16 10 10 15 11 11 18 12 12 17 11 11 21 12 12 22 13 13 19 14 14 20 1 1 3 2 2 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 23 35 35 24 36 36 9 11 11 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 9 21 21 10 22 22 16 27 27 15 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 33 33 20 34 34 3 5 5 4 6 6 37 38 39 38 39 39 40 41 42 41 42 42 114.925 114.9251 125.0509 117.4779 117.4712 125.0509 117.4779 117.4712 120.1322 119.5306 120.3372 120.1321 119.5307 120.3372 118.5531 118.1588 123.2881 118.5532 118.1588 123.288 119.3571 119.3202 121.3227 119.3571 119.3202 121.3227 118.4048 120.982 120.6132 118.4048 120.982 120.6132 121.709 118.2373 120.0536 121.7091 118.2373 120.0536 121.1122 117.5275 121.3602 121.1122 117.5276 121.3602 120.946 119.7589 119.295 120.946 119.759 119.295 120.2303 120.2578 119.512 120.2303 120.2578 119.5119 123.5954 106.4446 129.96 123.5954 106.4446 129.96 102.0286 109.6492 109.6484 112.1189 112.1189 110.9065 102.0286 109.6484 109.6492 112.1189 112.1188 110.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 25 25 23 23 23 26 26 24 24 24 23 23 35 35 13 13 35 35 24 24 36 36 14 14 36 36 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 5 5 9 9 6 6 10 10 9 9 27 27 11 11 29 29 11 11 31 31 12 12 32 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 23 23 25 25 25 24 24 26 26 26 13 13 13 13 23 23 23 23 14 14 14 14 24 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 3 5 37 38 39 4 6 40 41 42 9 21 9 21 1 3 1 3 10 22 10 22 2 4 2 4 10 12 10 12 13 15 13 15 17 19 17 19 14 16 14 16 18 20 18 20 5 21 5 21 16 27 16 27 6 22 6 22 15 28 15 28 18 29 18 29 21 31 21 31 17 30 17 30 22 32 22 32 19 33 19 33 20 34 20 34 10 28 10 28 12 30 12 30 13 33 13 33 14 34 14 34 -0.0055 179.9972 179.9939 60.9902 -61.0028 -0.005 179.9978 -179.994 61.0025 -60.9904 -179.9942 0.0067 -0.0026 179.9983 179.9904 -0.0066 -0.0013 -179.9983 -179.9889 0.0122 0.0008 -179.998 179.9882 -0.0087 -0.0015 -179.9984 0.0001 -179.9997 -179.9999 0.0003 179.9998 -0.0005 -0.0002 179.9995 0.0 -179.9997 -179.9999 0.0003 -179.9995 0.0007 0.0003 -179.9995 -0.0005 179.9995 179.9997 -0.0003 -179.9991 -0.0001 0.0012 -179.9997 0.0001 179.9999 179.9998 -0.0004 -179.9989 -0.0001 0.0009 179.9997 -0.001 179.9985 179.9992 -0.0013 -0.0002 -179.9999 179.9996 -0.0002 -0.0001 179.9998 -179.9999 0.0001 0.0004 -179.9995 -179.9996 0.0005 0.0001 -179.9997 -179.9998 0.0003 179.9993 -0.0004 0.0003 -179.9994 179.9987 -0.0011 -0.0001 -179.9999 0.0007 -179.9989 -179.9991 0.0014 0.0 179.9998 179.9997 -0.0004 -0.0002 179.9995 179.9999 -0.0004 0.0 179.9999 179.9999 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 252 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= 17766 NPrTT= 92400 LenC2= 14031 LenP2D= 44015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00967 0.00967 0.01295 0.01295 0.01496 0.01496 0.01529 0.01628 0.01643 0.01669 0.01690 0.01700 0.01714 0.01714 0.01727 0.01728 0.01745 0.01746 0.01776 0.01816 0.01816 0.01829 0.01859 0.01946 0.01989 0.01991 0.02002 0.02076 0.02086 0.02092 0.02093 0.02141 0.02142 0.02219 0.02261 0.10077 0.10101 0.10624 0.10624 0.14220 0.15534 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16015 0.16528 0.22000 0.22351 0.22363 0.22538 0.22723 0.22862 0.23988 0.24306 0.24516 0.24594 0.24807 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25086 0.28163 0.31781 0.33621 0.33945 0.34020 0.34159 0.34189 0.34245 0.34245 0.34245 0.34431 0.34638 0.34639 0.34663 0.34689 0.34827 0.34850 0.34927 0.36311 0.36315 0.37621 0.37783 0.38790 0.38932 0.39089 0.39321 0.40474 0.40991 0.41671 0.42208 0.42883 0.43086 0.43327 0.43855 0.44266 0.44865 0.45288 0.45901 0.46474 0.46599 0.47207 0.49968 0.51439 0.52656 0.57712 0.87784 0.99899 RFO step: Lambda=-1.27057142D-06. 1 2 0.00055844 0.00000020 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.66882 2.79076 2.66882 2.79076 2.37163 2.37163 2.68043 2.61997 1.92823 2.68043 2.61997 1.92823 2.72662 2.72840 2.72882 2.72840 2.72882 2.71683 2.72930 2.71683 2.72930 2.72939 2.68249 2.72939 2.68249 2.67926 2.67926 2.61578 2.07137 2.07137 2.61181 2.07103 2.07103 2.65300 2.07114 2.65300 2.07114 2.06276 2.06276 2.07713 2.08467 2.08467 2.07713 2.08467 2.08467 2.00183 2.00183 2.23876 2.06301 1.98141 2.23877 2.06301 1.98141 2.10384 2.08550 2.09384 2.10384 2.08550 2.09384 2.07890 2.05196 2.15233 2.07890 2.05196 2.15233 2.08797 2.07193 2.12329 2.08797 2.07193 2.12329 2.06914 2.11559 2.09846 2.06913 2.11559 2.09846 2.12739 2.11086 2.04494 2.12739 2.11086 2.04494 2.10972 2.06554 2.10793 2.10972 2.06554 2.10793 2.12603 2.07784 2.07932 2.12603 2.07784 2.07932 2.09720 2.07869 2.10729 2.09720 2.07869 2.10729 2.16352 1.87131 2.24835 2.16352 1.87131 2.24835 1.82873 1.92794 1.92793 1.93690 1.93690 1.90482 1.82873 1.92793 1.92793 1.93689 1.93690 1.90482 -0.00011 -3.14150 3.14150 1.05448 -1.05467 -0.00010 -3.14149 -3.14152 1.05465 -1.05450 -3.14155 0.00005 0.00000 -3.14159 3.14144 0.00006 -0.00012 -3.14149 -3.14151 0.00009 0.00004 -3.14154 3.14143 0.00006 -0.00012 -3.14149 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14159 0.00000 -3.14158 -3.14159 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00037 -0.00002 -0.00037 -0.00002 -0.00010 -0.00010 0.00014 -0.00023 -0.00003 0.00014 -0.00023 -0.00003 -0.00001 0.00009 0.00001 0.00009 0.00001 -0.00011 0.00000 -0.00011 0.00000 0.00000 0.00003 0.00000 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00011 -0.00003 0.00014 -0.00011 -0.00003 0.00014 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00004 -0.00001 0.00005 -0.00004 -0.00001 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00005 0.00005 -0.00001 -0.00005 0.00005 0.00009 -0.00010 0.00001 0.00009 -0.00010 0.00001 -0.00012 -0.00004 -0.00004 0.00007 0.00007 0.00004 -0.00012 -0.00004 -0.00004 0.00007 0.00007 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0.00015 -0.00010 -0.00007 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00032 0.00009 0.00023 -0.00032 0.00009 0.00023 -0.00013 -0.00001 0.00014 -0.00013 -0.00001 0.00014 0.00001 0.00006 -0.00008 0.00001 0.00006 -0.00008 0.00017 0.00036 -0.00053 0.00017 0.00036 -0.00053 -0.00004 -0.00024 0.00028 -0.00004 -0.00024 0.00028 -0.00003 -0.00030 0.00032 -0.00003 -0.00030 0.00032 0.00028 -0.00032 0.00005 0.00028 -0.00032 0.00005 -0.00067 -0.00021 -0.00020 0.00042 0.00042 0.00021 -0.00067 -0.00021 -0.00020 0.00042 0.00042 0.00021 0.00035 -0.00043 0.00001 0.00001 0.00001 0.00036 -0.00044 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00048 -0.00035 0.00042 -0.00040 -0.00004 -0.00006 0.00002 0.00001 0.00049 -0.00035 0.00043 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 2.66802 2.79083 2.66802 2.79083 2.37148 2.37148 2.68091 2.61949 1.92816 2.68091 2.61949 1.92816 2.72666 2.72863 2.72884 2.72863 2.72884 2.71660 2.72930 2.71660 2.72930 2.72939 2.68253 2.72939 2.68253 2.67932 2.67932 2.61575 2.07138 2.07138 2.61181 2.07102 2.07102 2.65284 2.07111 2.65284 2.07111 2.06278 2.06278 2.07704 2.08455 2.08455 2.07704 2.08455 2.08455 2.00177 2.00177 2.23830 2.06263 1.98225 2.23830 2.06263 1.98225 2.10379 2.08565 2.09374 2.10379 2.08565 2.09374 2.07883 2.05200 2.15235 2.07883 2.05200 2.15235 2.08765 2.07202 2.12351 2.08765 2.07202 2.12351 2.06900 2.11557 2.09861 2.06900 2.11557 2.09861 2.12740 2.11092 2.04486 2.12740 2.11092 2.04486 2.10988 2.06591 2.10740 2.10988 2.06591 2.10740 2.12599 2.07760 2.07960 2.12599 2.07760 2.07960 2.09718 2.07840 2.10761 2.09718 2.07840 2.10761 2.16380 1.87099 2.24840 2.16380 1.87099 2.24840 1.82805 1.92772 1.92773 1.93732 1.93731 1.90504 1.82805 1.92772 1.92773 1.93732 1.93732 1.90504 0.00024 3.14126 3.14151 1.05449 -1.05466 0.00025 3.14126 -3.14153 1.05464 -1.05451 -3.14158 0.00000 0.00003 -3.14157 -3.14127 -0.00028 0.00031 3.14129 -3.14155 0.00003 0.00006 -3.14154 -3.14126 -0.00029 0.00032 3.14128 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14158 0.00000 -0.00001 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14158 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14158 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000369 0.000058 0.001902 0.000559 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.163144e-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 R44 R45 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 19 20 20 21 22 25 25 25 26 26 26 23 25 24 26 23 24 13 23 35 14 24 36 8 9 11 10 12 13 15 14 16 17 19 18 20 21 22 16 27 28 18 29 30 21 31 22 32 33 34 37 38 39 40 41 42 1.4123 1.4768 1.4123 1.4768 1.255 1.255 1.4184 1.3864 1.0204 1.4184 1.3864 1.0204 1.4429 1.4438 1.444 1.4438 1.444 1.4377 1.4443 1.4377 1.4443 1.4443 1.4195 1.4443 1.4195 1.4178 1.4178 1.3842 1.0961 1.0961 1.3821 1.0959 1.0959 1.4039 1.096 1.4039 1.096 1.0916 1.0916 1.0992 1.1032 1.1032 1.0992 1.1032 1.1032 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 13 13 23 14 14 24 8 8 9 7 7 10 7 7 13 8 8 14 7 7 17 8 8 18 5 5 9 6 6 10 9 9 16 10 10 15 11 11 18 12 12 17 11 11 21 12 12 22 13 13 19 14 14 20 1 1 3 2 2 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 25 26 23 35 35 24 36 36 9 11 11 10 12 12 13 15 15 14 16 16 17 19 19 18 20 20 9 21 21 10 22 22 16 27 27 15 28 28 18 29 29 17 30 30 21 31 31 22 32 32 19 33 33 20 34 34 3 5 5 4 6 6 37 38 39 38 39 39 40 41 42 41 42 42 114.6965 114.6966 128.2717 118.2019 113.5264 128.2718 118.2018 113.5264 120.5412 119.4905 119.9683 120.5412 119.4905 119.9683 119.1123 117.5685 123.3192 119.1123 117.5685 123.3192 119.6317 118.713 121.6553 119.6317 118.713 121.6553 118.5527 121.2141 120.2331 118.5527 121.2142 120.2331 121.8903 120.9435 117.1662 121.8903 120.9435 117.1662 120.8778 118.3469 120.7753 120.8778 118.3469 120.7753 121.8123 119.0515 119.1362 121.8123 119.0515 119.1362 120.161 119.1003 120.7387 120.161 119.1003 120.7387 123.9606 107.2183 128.8211 123.9606 107.2183 128.8211 104.7783 110.4627 110.4623 110.9761 110.9759 109.1383 104.7783 110.4625 110.4625 110.9759 110.9761 109.1383 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 25 25 23 23 23 26 26 24 24 24 23 23 35 35 13 13 35 35 24 24 36 36 14 14 36 36 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 15 15 7 7 13 13 8 8 16 16 8 8 14 14 7 7 19 19 7 7 17 17 8 8 20 20 8 8 18 18 5 5 9 9 6 6 10 10 9 9 27 27 11 11 29 29 11 11 31 31 12 12 32 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 23 23 25 25 25 24 24 26 26 26 13 13 13 13 23 23 23 23 14 14 14 14 24 24 24 24 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 3 5 37 38 39 4 6 40 41 42 9 21 9 21 1 3 1 3 10 22 10 22 2 4 2 4 10 12 10 12 13 15 13 15 17 19 17 19 14 16 14 16 18 20 18 20 5 21 5 21 16 27 16 27 6 22 6 22 15 28 15 28 18 29 18 29 21 31 21 31 17 30 17 30 22 32 22 32 19 33 19 33 20 34 20 34 10 28 10 28 12 30 12 30 13 33 13 33 14 34 14 -0.0063 180.0053 179.9948 60.4175 -60.4282 -0.0058 180.006 -179.9957 60.4273 -60.4185 -179.9977 0.0026 0.0 -179.9996 -180.0087 0.0036 -0.0066 180.0058 -179.9954 0.0052 0.0021 -179.9973 -180.0091 0.0034 -0.0068 180.0058 0.0 -179.9999 -180.0 0.0001 -180.0 0.0001 0.0 -179.9999 -0.0001 180.0 180.0 0.0 179.9998 -0.0001 -0.0003 179.9998 -0.0001 179.9999 180.0 0.0 180.0004 0.0 0.0002 179.9999 -0.0001 179.9998 180.0 -0.0001 180.001 0.0004 0.0009 -179.9997 0.0001 -179.9995 -179.9998 0.0006 0.0 -180.0 -180.0001 -0.0001 0.0 -180.0001 -179.9999 0.0 0.0 -180.0 -180.0 0.0 0.0002 -180.0 -179.9998 0.0 -180.0004 -0.0003 0.0 180.0001 -180.0008 -0.0009 -0.0001 179.9998 0.0 179.9997 -179.9999 -0.0003 0.0001 180.0 180.0 0.0 0.0 -180.0001 180.0 0.0 -0.0002 -180.0 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 332.22499999999974 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11.033704 6.804713 11.125338 5.402525 11.725073 2.432759 13.227043 0.000000 4.042477 6.411716 4.985579 7.277727 2.611302 4.898712 3.477052 3.940977 2.217087 3.443361 4.708031 5.384978 2.809797 4.657490 1.096120 2.122026 5.962667 6.232970 4.967895 6.187343 4.217428 5.902764 3.866099 6.218496 5.510199 7.868317 0.000000 6.411722 4.042471 7.277730 4.985576 4.898714 2.611299 3.940977 3.477052 3.443362 2.217088 5.384978 4.708031 4.657491 2.809797 2.122027 1.096120 6.232970 5.962667 6.187344 4.967894 5.902765 4.217428 6.218499 3.866095 7.868323 5.510193 2.385128 0.000000 8.445155 9.865085 6.984808 8.848369 6.326795 7.619737 3.478835 3.964177 4.686075 5.407906 2.188680 3.458647 4.926957 6.225570 5.934402 6.219541 1.095941 2.159028 2.720606 4.656271 4.121009 5.906448 7.123586 8.697543 9.523528 11.127146 6.883405 7.304298 0.000000 9.865085 8.445157 8.848366 6.984812 7.619737 6.326796 3.964177 3.478835 5.407906 4.686075 3.458647 2.188680 6.225570 4.926958 6.219541 5.934402 2.159028 1.095941 4.656270 2.720607 5.906447 4.121010 8.697542 7.123588 11.127145 9.523531 7.304298 6.883405 2.503640 0.000000 6.473759 10.604674 4.689758 10.102435 4.629245 8.388106 3.456477 4.663646 3.943188 5.943054 2.174210 4.918166 3.433385 7.147558 5.386552 6.198293 2.723270 4.099492 1.096000 6.320446 2.161133 7.297384 5.075601 9.660913 7.361132 12.001945 6.049354 7.266257 2.482510 4.813710 0.000000 10.604676 6.473761 10.102433 4.689763 8.388107 4.629246 4.663646 3.456477 5.943054 3.943188 4.918167 2.174211 7.147558 3.433384 6.198292 5.386552 4.099493 2.723270 6.320446 1.096000 7.297384 2.161133 9.660913 5.075604 12.001946 7.361137 7.266257 6.049353 4.813711 2.482511 6.793687 0.000000 4.105445 10.666995 2.196194 10.715754 2.696252 8.631148 3.945799 5.388606 3.459003 6.255308 3.455933 6.219466 2.169566 7.661704 4.701157 5.917867 4.673449 5.894221 2.174628 7.613436 1.091564 8.242500 2.693984 10.004799 4.878197 12.135016 4.921341 6.817808 4.817530 6.824785 2.495532 8.345075 0.000000 10.666998 4.105448 10.715754 2.196199 8.631149 2.696254 5.388606 3.945799 6.255308 3.459003 6.219466 3.455934 7.661704 2.169566 5.917867 4.701156 5.894221 4.673450 7.613437 2.174629 8.242500 1.091564 10.004801 2.693987 12.135020 4.878201 6.817807 4.921341 6.824786 4.817530 8.345075 2.495531 9.334047 0.000000 2.250092 8.287550 3.212446 9.084140 1.020376 6.720561 4.049187 5.023500 2.613215 4.965708 4.843126 6.403568 2.102626 6.313537 2.513365 3.846726 6.266235 6.908919 4.545919 7.456992 3.377126 7.430676 2.023054 8.063979 3.725587 9.742423 1.876020 4.258149 6.980601 8.004200 5.501913 8.478930 3.708428 8.422414 0.000000 8.287552 2.250092 9.084137 3.212447 6.720558 1.020375 5.023496 4.049184 4.965703 2.613212 6.403565 4.843124 6.313533 2.102625 3.846721 2.513360 6.908916 6.266233 7.456989 4.545918 7.430672 3.377126 8.063978 2.023054 9.742425 3.725588 4.258144 1.876015 8.004198 6.980599 8.478927 5.501912 8.422410 3.708429 6.126450 0.000000 2.053596 11.881922 3.814752 13.037975 4.306005 10.655222 8.067994 9.171834 6.693424 9.120586 8.528403 10.512612 5.692380 10.425835 6.649340 7.903807 9.965097 10.841215 7.735166 11.621306 6.332407 11.593693 3.318565 11.924520 1.099169 13.253695 5.790982 8.061829 10.440413 11.917337 8.356168 12.626478 5.895998 12.564640 4.175597 9.911496 0.000000 2.130029 12.348333 2.729419 13.241928 3.975659 10.881805 7.626559 8.872435 6.386864 9.069316 7.830702 10.105954 5.173688 10.448859 6.682331 8.023319 9.219039 10.231370 6.853859 11.323786 5.481805 11.485904 2.723992 12.211420 1.103161 13.771606 6.028525 8.385869 9.555081 11.267992 7.318960 12.261863 4.852075 12.510791 4.224260 10.253025 1.814739 0.000000 2.130025 12.348384 2.729636 13.242042 3.975756 10.881935 7.626776 8.872643 6.387038 9.069481 7.830958 10.106190 5.173868 10.449023 6.682446 8.023438 9.219316 10.231636 6.854123 11.324012 5.482039 11.486100 2.724066 12.211533 1.103161 13.771624 6.028583 8.385948 9.555375 11.268270 7.319244 12.262105 4.852309 12.510982 4.224292 10.253133 1.814737 1.797746 0.000000 11.881919 2.053596 13.037970 3.814753 10.655217 4.306005 9.171831 8.067992 9.120581 6.693422 10.512610 8.528404 10.425829 5.692380 7.903800 6.649335 10.841214 9.965098 11.621303 7.735168 11.593689 6.332409 11.924515 3.318565 13.253693 1.099169 8.061821 5.790974 11.917337 10.440416 12.626475 8.356172 12.564634 5.896002 9.911492 4.175596 13.189058 13.827244 13.827232 0.000000 12.348262 2.130027 13.241879 2.729553 10.881761 3.975695 8.872454 7.626598 9.069303 6.386887 10.105986 7.830777 10.448837 5.173742 8.023285 6.682309 10.231430 9.219119 11.323803 6.853962 11.485898 5.481907 12.211367 2.724062 13.771527 1.103161 8.385809 6.028477 11.268057 9.555181 12.261888 7.319085 12.510777 4.852210 10.252973 4.224258 13.827167 14.359478 14.246520 1.814737 0.000000 12.348454 2.130027 13.242086 2.729504 10.881974 3.975720 8.872623 7.626737 9.069489 6.387015 10.106158 7.830890 10.449040 5.173815 8.023464 6.682461 10.231581 9.219243 11.323994 6.854029 11.486103 5.481945 12.211584 2.723997 13.771704 1.103161 8.385996 6.028620 11.268211 9.555285 12.262080 7.319129 12.510992 4.852185 10.253182 4.224295 13.827314 14.246686 14.359686 1.814739 1.797746 0.000000 0.3380531 0.0970848 0.0754973 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= 274 274 274 274 274 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 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= 17766 NPrTT= 92400 LenC2= 13987 LenP2D= 43757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.24905505057 -1180.12091056173 0.128144488840 -1180.56047017383 -0.439559612097 -1180.58365832480 -0.023188150969 -1180.68516041633 -0.101502091537 -1180.70016773255 -0.015007316213 -1180.70135113903 -0.001183406480 -1180.70140185686 -0.000050717836 -1180.70141762842 -0.000015771560 -1180.70129063673 0.000126991693 -1180.70130513141 -0.000014494684 -1180.70130260095 0.000002530468 -1180.70130555506 -0.000002954115 -1180.70130563511 -0.000000080047 -1180.70130563619 -0.000000001086 -1180.70130563638 -0.000000000184 -1180.70130563642 -0.000000000046 -1180.70130564 17 1.176145264263e+03 -7.018985915487e+03 2.530171543918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.23037143e-05 -1.43454306e+00 5.23122572e-05 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011226621 -0.009913273 -0.000000989 0.011226867 -0.009913569 0.000003966 0.044145629 0.048280529 -0.000006550 -0.044142346 0.048282046 0.000000573 -0.001668547 0.011478036 0.000002161 0.001669082 0.011477706 -0.000003137 -0.016492428 -0.000229365 0.000001793 0.016492887 -0.000231122 -0.000001683 -0.003371894 -0.008595656 0.000000403 0.003371593 -0.008596640 0.000000674 -0.006962683 0.015971908 0.000000150 0.006963534 0.015972813 -0.000000755 0.008691004 -0.017245510 -0.000003498 -0.008691830 -0.017244729 0.000004605 0.026926241 0.003277293 -0.000002450 -0.026926519 0.003279010 0.000002294 0.024088069 -0.003723479 -0.000001969 -0.024087957 -0.003722805 0.000001966 0.002025929 0.005440453 0.000000182 -0.002026248 0.005440034 -0.000000473 0.016699338 0.002191511 -0.000001898 -0.016698418 0.002192907 0.000001663 -0.053736513 -0.042627477 0.000009131 0.053733327 -0.042629561 -0.000002976 -0.002176005 -0.007198421 0.000001828 0.002174861 -0.007198160 -0.000000369 -0.003313550 -0.004961761 0.000000857 0.003313274 -0.004961863 -0.000001025 0.001742999 0.003964549 -0.000000005 -0.001743106 0.003964985 -0.000000133 0.000864426 0.002794532 -0.000000190 -0.000864138 0.002794428 0.000000260 -0.005120488 -0.001916205 0.000000656 0.005119879 -0.001916505 -0.000000460 0.009933594 0.004294646 -0.000001282 -0.009933282 0.004295151 0.000000037 0.007015570 -0.002621941 -0.000000265 0.005800892 0.000670057 0.002863723 0.005801731 0.000668458 -0.002865384 -0.007015712 -0.002621946 -0.000000769 -0.005801339 0.000669241 -0.002864614 -0.005801104 0.000669696 0.002863950 0.053736513 0.014047264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.71599740796 -1180.71613210834 -0.000134700380 -1180.71610575993 0.000026348412 -1180.71613138042 -0.000025620493 -1180.71614000715 -0.000008626729 -1180.71614764601 -0.000007638867 -1180.71614542194 0.000002224070 -1180.71614812412 -0.000002702171 -1180.71614821696 -0.000000092846 -1180.71614821962 -0.000000002654 -1180.71614821973 -0.000000000118 -1180.71614821980 -0.000000000068 -1180.71614821983 -0.000000000024 -1180.71614822 13 1.175131882196e+03 -6.980436765490e+03 2.511445585501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810334 -18.810333 -18.759800 -18.759800 -14.055209 -14.055208 -10.057435 -10.057432 -9.964954 -9.964942 -9.955096 -9.955095 -9.929876 -9.929857 -9.926000 -9.925765 -9.924897 -9.924499 -9.917495 -9.917475 -9.909716 -9.909707 -9.907110 -9.906702 -9.905361 -9.905353 -1.018217 -1.018211 -0.937184 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85935 0.94808 0.88930 1.07755 1.05043 1.29293 0.30275 0.27105 0.49224 1.13238 0.85935 0.94808 0.88930 1.07754 1.05044 1.29293 0.30274 0.27107 0.49224 1.13252 0.85918 0.97407 0.85558 1.14790 1.16988 1.06620 0.30702 0.34722 0.40562 1.13252 0.85918 0.97407 0.85558 1.14792 1.16986 1.06620 0.30703 0.34721 0.40562 1.15906 0.83120 0.81901 0.73539 0.96499 0.99604 1.18077 0.11597 0.17765 0.47292 1.15906 0.83120 0.81901 0.73539 0.96499 0.99604 1.18077 0.11597 0.17765 0.47292 1.17430 0.81364 0.74564 0.51904 0.91823 0.91721 0.77897 -0.05652 -0.03277 0.21788 1.17430 0.81364 0.74564 0.51904 0.91823 0.91721 0.77897 -0.05652 -0.03277 0.21788 1.17427 0.81380 0.74516 0.47712 0.90378 0.91733 0.80778 -0.10833 -0.27639 0.22401 1.17427 0.81380 0.74516 0.47712 0.90378 0.91732 0.80778 -0.10833 -0.27639 0.22401 1.17432 0.81381 0.75294 0.44045 0.92620 0.91299 0.78028 -0.16586 -0.34292 0.20703 1.17432 0.81381 0.75294 0.44045 0.92620 0.91299 0.78028 -0.16584 -0.34293 0.20703 1.17435 0.81392 0.75869 0.34354 0.90986 0.85017 0.81717 -0.12112 -0.02671 0.20860 1.17435 0.81392 0.75869 0.34354 0.90986 0.85018 0.81717 -0.12112 -0.02671 0.20860 1.17433 0.81397 0.74519 0.55805 0.92897 0.91940 0.77579 0.20971 0.07981 0.25869 1.17433 0.81397 0.74519 0.55805 0.92897 0.91940 0.77579 0.20972 0.07980 0.25869 1.17436 0.81397 0.74873 0.57215 0.93550 0.92196 0.76176 0.18491 0.13188 0.25261 1.17436 0.81397 0.74873 0.57215 0.93550 0.92196 0.76176 0.18491 0.13188 0.25261 1.17436 0.81395 0.74907 0.58801 0.92097 0.94112 0.75343 0.08273 0.22162 0.25245 1.17436 0.81395 0.74907 0.58801 0.92097 0.94112 0.75343 0.08273 0.22162 0.25245 1.17431 0.81402 0.74685 0.58268 0.97081 0.89901 0.76713 0.16400 0.04931 0.23996 1.17431 0.81402 0.74685 0.58268 0.97081 0.89901 0.76713 0.16400 0.04932 0.23996 1.17450 0.81432 0.79948 0.14517 0.86842 0.81268 0.79006 0.10490 0.06969 0.16076 1.17450 0.81432 0.79948 0.14517 0.86842 0.81268 0.79006 0.10490 0.06969 0.16076 1.17437 0.81433 0.75177 0.66953 0.69787 0.94929 0.98093 0.06203 0.18714 0.20488 1.17437 0.81433 0.75177 0.66953 0.69786 0.94930 0.98093 0.06202 0.18715 0.20488 0.52090 0.28859 0.52090 0.28859 0.51601 0.24047 0.51601 0.24047 0.51548 0.24099 0.51548 0.24099 0.50634 0.19479 0.50634 0.19479 0.49254 0.16752 0.49254 0.16752 0.51314 0.25351 0.51023 0.24673 0.51023 0.24674 0.51314 0.25351 0.51023 0.24673 0.51023 0.24673 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 C C C C C C H H H H H H H H H H H H H H H H -0.316071 -0.316071 -0.265185 -0.265185 -0.453001 -0.453001 0.004379 0.004379 0.321459 0.321459 0.500769 0.500768 0.271533 0.271533 -0.463910 -0.463909 -0.497830 -0.497830 -0.497702 -0.497702 -0.408103 -0.408103 0.260017 0.260017 -0.492132 -0.492132 0.190508 0.190508 0.243527 0.243527 0.243524 0.243524 0.298867 0.298867 0.339938 0.339938 0.233345 0.243037 0.243031 0.233345 0.243033 0.243034 0.00000 -3.44251628e-05 -1.46338902e+00 2.91861297e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -3.7196 0.0001 3.7196 -143.8476 -121.2710 -155.5858 0.0006 0.0006 0.0000 -3.6128 18.9638 -15.3510 0.0006 0.0006 0.0000 -0.0053 15.0629 -0.0079 0.0117 -179.4024 0.0004 0.0026 -7.2380 -0.0019 -0.0020 -12207.3187 -3592.0300 -173.9564 0.1725 0.3509 0.0583 -0.0044 0.2861 0.0010 -1948.4281 -2180.8007 -758.3716 0.0026 0.0839 0.0367 0 -1180.7161482 4.435E-9 9.642E-5 -2.6860514,14.0991123,-11.413061,0.0004802,0.0004726,-0.0000261 C01 [X(C20H16N2O4)] -0.0000344 -1.463389 0.0000292 @ -0.000157729 0.000287907 -0.000006992 0.000157759 0.000287890 0.000007500 -0.000095629 -0.000041747 -0.000010105 0.000095656 -0.000041708 0.000010313 0.000307706 -0.000387642 -0.000005685 -0.000307749 -0.000387599 0.000005628 -0.000088473 0.000099409 0.000000235 0.000088479 0.000099405 -0.000000267 0.000132386 -0.000120563 -0.000000167 -0.000132380 -0.000120537 0.000000258 0.000055104 0.000030024 0.000000036 -0.000055098 0.000030020 -0.000000054 -0.000158019 0.000163628 -0.000002236 0.000157999 0.000163605 0.000002448 0.000009694 0.000010988 -0.000000057 -0.000009673 0.000010984 0.000000076 0.000030437 -0.000052828 -0.000000077 -0.000030439 -0.000052821 0.000000086 0.000089509 -0.000081883 0.000000121 -0.000089510 -0.000081868 -0.000000089 -0.000016746 0.000112060 -0.000000012 0.000016748 0.000112023 -0.000000102 0.000043833 -0.000133371 0.000026053 -0.000043838 -0.000133339 -0.000026704 0.000182269 -0.000008279 -0.000001346 -0.000182295 -0.000008266 0.000001176 -0.000003976 -0.000014392 0.000000010 0.000003987 -0.000014390 -0.000000053 -0.000052441 0.000035621 -0.000000013 0.000052452 0.000035619 0.000000005 -0.000035605 0.000011931 0.000000006 0.000035609 0.000011932 -0.000000025 0.000010514 -0.000047993 0.000000072 -0.000010534 -0.000047996 -0.000000054 -0.000062651 0.000068312 -0.000000060 0.000062648 0.000068320 -0.000000005 -0.000090653 0.000028560 -0.000000241 -0.000047030 0.000020387 -0.000014451 -0.000046261 0.000019816 0.000014799 0.000090651 0.000028564 0.000000197 0.000047011 0.000020478 0.000014512 0.000046280 0.000019740 -0.000014737 332.22499999999974 AuxInfo=1/0/N:25,26,17,18,19,20,15,16,21,22,11,12,9,10,13,14,7,8,23,24,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5s9;s6s10;s9;s10s15;s11;s12s17;s11;s12;s13s19;s14s20;s1s3s5;s2s4s6;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000233939 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:25,26,17,18,19,20,15,16,21,22,11,12,9,10,13,14,7,8,23,24,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5s9;s6s10;s9;s10s15;s11;s12s17;s11;s12;s13s19;s14s20;s1s3s5;s2s4s6;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17329.inp" -scrdir="/scratch/" chk=000233939-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233939 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 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000388 0.000096 0.002109 0.000675 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.423394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2113.1432198641 292 688 292 91 91 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 0 332.22499999999974 AuxInfo=1/0/N:25,26,17,18,19,20,15,16,21,22,11,12,9,10,13,14,7,8,23,24,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5s9;s6s10;s9;s10s15;s11;s12s17;s11;s12;s13s19;s14s20;s1s3s5;s2s4s6;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.384576 0.000000 2.355802 11.310818 0.000000 11.310822 2.355803 11.785252 0.000000 2.252977 8.936951 2.383022 9.516310 0.000000 8.936953 2.252978 9.516308 2.383022 7.202336 0.000000 6.019983 7.157074 5.469634 6.849921 3.772037 4.961879 0.000000 7.157075 6.019982 6.849919 5.469635 4.961880 3.772036 1.442863 0.000000 4.662457 7.208323 4.470073 7.367447 2.455249 5.195060 1.443806 2.506717 0.000000 7.208327 4.662455 7.367448 4.470072 5.195063 2.455247 2.506718 1.443806 2.910225 0.000000 6.488707 8.476492 5.397210 7.930314 4.282958 6.243036 1.444030 2.493681 2.500540 3.819597 0.000000 8.476494 6.488707 7.930313 5.397212 6.243038 4.282958 2.493681 1.444031 3.819597 2.500541 2.864596 0.000000 3.641827 8.563560 3.054762 8.803735 1.418421 6.608727 2.484211 3.810228 1.437686 4.347612 2.864600 4.977627 0.000000 8.563564 3.641827 8.803735 3.054762 6.608730 1.418421 3.810229 2.484211 4.347612 1.437686 4.977627 2.864601 5.784703 0.000000 4.763413 6.088060 5.245801 6.620548 2.909258 4.293402 2.469958 2.845683 1.444284 2.472714 3.799518 4.289701 2.536548 3.800173 0.000000 6.088065 4.763409 6.620550 5.245799 4.293405 2.909255 2.845684 2.469957 2.472714 1.444284 4.289702 3.799518 3.800173 2.536548 1.384209 0.000000 7.929335 8.787891 6.735178 7.851829 5.727253 6.538797 2.496738 2.868432 3.817299 4.312080 1.444329 2.458715 4.308921 5.153825 4.966337 5.155351 0.000000 8.787891 7.929336 7.851826 6.735182 6.538798 5.727253 2.868432 2.496739 4.312079 3.817299 2.458715 1.444329 5.153825 4.308921 5.155350 4.966337 1.382113 0.000000 5.765490 9.616019 4.285558 9.251029 3.749608 7.425432 2.463695 3.781396 2.847213 4.970380 1.419511 4.284020 2.445661 6.242875 4.290573 5.128709 2.500612 3.759753 0.000000 9.616021 5.765493 9.251027 4.285561 7.425434 3.749609 3.781396 2.463696 4.970380 2.847213 4.284020 1.419511 6.242875 2.445661 5.128709 4.290573 3.759753 2.500612 5.703357 0.000000 4.375723 9.664704 2.944457 9.640829 2.471129 7.590126 2.854254 4.297046 2.475846 5.190442 2.467183 5.154762 1.417803 6.586068 3.819218 4.948216 3.792154 4.925835 1.403906 6.538759 0.000000 9.664707 4.375725 9.640828 2.944460 7.590127 2.471129 4.297046 2.854254 5.190441 2.475844 5.154762 2.467183 6.586067 1.417802 4.948214 3.819217 4.925835 3.792154 6.538759 1.403907 7.150949 0.000000 1.412276 10.260689 1.255011 10.899254 1.386427 8.576606 5.002612 6.275122 3.783626 6.577352 5.262470 7.495699 2.523929 7.994132 4.284237 5.667657 6.684368 7.643793 4.416686 8.731206 3.014478 8.956114 0.000000 10.260692 1.412277 10.899253 1.255011 8.576607 1.386428 6.275122 5.002613 6.577350 3.783625 7.495698 5.262472 7.994130 2.523929 5.667654 4.284235 7.643794 6.684369 8.731205 4.416688 8.956114 3.014480 9.946217 0.000000 1.476808 11.812628 2.746900 12.783956 3.613840 10.407952 7.373272 8.570295 6.064643 8.676035 7.695226 9.854271 4.924202 10.038044 6.238274 7.564725 9.115343 10.068304 6.804709 11.033705 5.402522 11.125340 2.432759 11.725075 0.000000 11.812628 1.476808 12.783953 2.746901 10.407950 3.613841 8.570294 7.373271 8.676031 6.064641 9.854270 7.695228 10.038039 4.924202 7.564720 6.238269 10.068305 9.115344 11.033703 6.804712 11.125338 5.402525 11.725072 2.432759 13.227042 0.000000 4.042477 6.411716 4.985579 7.277726 2.611303 4.898711 3.477052 3.940977 2.217087 3.443361 4.708031 5.384978 2.809797 4.657490 1.096120 2.122026 5.962667 6.232969 4.967895 6.187343 4.217429 5.902764 3.866099 6.218495 5.510199 7.868316 0.000000 6.411722 4.042471 7.277729 4.985576 4.898715 2.611300 3.940978 3.477052 3.443361 2.217088 5.384978 4.708031 4.657491 2.809797 2.122026 1.096120 6.232970 5.962667 6.187343 4.967895 5.902765 4.217428 6.218499 3.866095 7.868323 5.510193 2.385128 0.000000 8.445154 9.865085 6.984807 8.848369 6.326794 7.619737 3.478834 3.964177 4.686074 5.407907 2.188680 3.458647 4.926957 6.225571 5.934402 6.219541 1.095941 2.159028 2.720605 4.656271 4.121009 5.906448 7.123585 8.697543 9.523527 11.127146 6.883405 7.304298 0.000000 9.865085 8.445157 8.848366 6.984812 7.619738 6.326795 3.964177 3.478835 5.407907 4.686075 3.458647 2.188680 6.225570 4.926958 6.219541 5.934403 2.159028 1.095941 4.656270 2.720606 5.906448 4.121010 8.697541 7.123588 11.127145 9.523531 7.304298 6.883406 2.503641 0.000000 6.473758 10.604674 4.689758 10.102435 4.629245 8.388106 3.456477 4.663646 3.943189 5.943055 2.174211 4.918167 3.433385 7.147559 5.386553 6.198293 2.723270 4.099493 1.096000 6.320446 2.161133 7.297384 5.075601 9.660912 7.361132 12.001944 6.049354 7.266258 2.482510 4.813710 0.000000 10.604675 6.473761 10.102433 4.689763 8.388107 4.629246 4.663646 3.456477 5.943054 3.943188 4.918166 2.174211 7.147558 3.433384 6.198292 5.386552 4.099493 2.723270 6.320446 1.096000 7.297384 2.161134 9.660912 5.075604 12.001945 7.361136 7.266257 6.049354 4.813711 2.482511 6.793687 0.000000 4.105444 10.666995 2.196194 10.715754 2.696252 8.631147 3.945799 5.388606 3.459003 6.255309 3.455934 6.219466 2.169567 7.661704 4.701157 5.917867 4.673450 5.894221 2.174629 7.613437 1.091563 8.242500 2.693984 10.004799 4.878197 12.135016 4.921342 6.817808 4.817529 6.824785 2.495532 8.345075 0.000000 10.666998 4.105448 10.715753 2.196198 8.631149 2.696253 5.388606 3.945799 6.255307 3.459002 6.219465 3.455934 7.661703 2.169566 5.917866 4.701156 5.894221 4.673450 7.613436 2.174629 8.242500 1.091564 10.004800 2.693987 12.135019 4.878201 6.817807 4.921341 6.824786 4.817530 8.345075 2.495532 9.334047 0.000000 2.250092 8.287550 3.212446 9.084140 1.020376 6.720560 4.049188 5.023500 2.613215 4.965708 4.843126 6.403568 2.102626 6.313538 2.513365 3.846726 6.266236 6.908919 4.545919 7.456993 3.377127 7.430675 2.023054 8.063979 3.725587 9.742422 1.876020 4.258149 6.980600 8.004201 5.501914 8.478930 3.708429 8.422413 0.000000 8.287552 2.250092 9.084137 3.212446 6.720559 1.020375 5.023497 4.049184 4.965703 2.613211 6.403564 4.843124 6.313533 2.102625 3.846721 2.513360 6.908916 6.266233 7.456989 4.545918 7.430672 3.377125 8.063978 2.023054 9.742424 3.725587 4.258144 1.876015 8.004198 6.980599 8.478927 5.501913 8.422410 3.708429 6.126450 0.000000 2.053597 11.881922 3.814752 13.037974 4.306005 10.655222 8.067994 9.171834 6.693424 9.120586 8.528403 10.512612 5.692380 10.425835 6.649340 7.903806 9.965097 10.841215 7.735166 11.621306 6.332407 11.593693 3.318565 11.924520 1.099169 13.253695 5.790982 8.061829 10.440412 11.917337 8.356168 12.626478 5.895998 12.564639 4.175597 9.911496 0.000000 2.130029 12.348332 2.729419 13.241928 3.975659 10.881805 7.626559 8.872435 6.386865 9.069316 7.830702 10.105953 5.173688 10.448860 6.682331 8.023319 9.219039 10.231370 6.853859 11.323786 5.481805 11.485904 2.723992 12.211420 1.103162 13.771606 6.028525 8.385869 9.555081 11.267992 7.318960 12.261863 4.852075 12.510791 4.224260 10.253025 1.814739 0.000000 2.130025 12.348384 2.729636 13.242042 3.975755 10.881935 7.626776 8.872643 6.387039 9.069481 7.830958 10.106190 5.173868 10.449024 6.682446 8.023438 9.219316 10.231637 6.854124 11.324013 5.482039 11.486099 2.724066 12.211533 1.103161 13.771624 6.028583 8.385948 9.555375 11.268270 7.319244 12.262105 4.852309 12.510982 4.224292 10.253133 1.814737 1.797746 0.000000 11.881919 2.053596 13.037969 3.814752 10.655217 4.306005 9.171831 8.067992 9.120580 6.693421 10.512609 8.528403 10.425829 5.692379 7.903800 6.649334 10.841214 9.965097 11.621302 7.735168 11.593689 6.332409 11.924514 3.318565 13.253693 1.099169 8.061821 5.790974 11.917336 10.440415 12.626475 8.356172 12.564634 5.896002 9.911492 4.175596 13.189058 13.827244 13.827232 0.000000 12.348262 2.130027 13.241879 2.729553 10.881762 3.975696 8.872455 7.626598 9.069302 6.386887 10.105986 7.830776 10.448837 5.173742 8.023285 6.682309 10.231430 9.219119 11.323803 6.853962 11.485898 5.481907 12.211366 2.724062 13.771527 1.103161 8.385809 6.028478 11.268057 9.555181 12.261889 7.319085 12.510777 4.852210 10.252973 4.224258 13.827167 14.359478 14.246520 1.814737 0.000000 12.348454 2.130028 13.242086 2.729505 10.881975 3.975721 8.872624 7.626738 9.069489 6.387014 10.106158 7.830890 10.449040 5.173815 8.023464 6.682462 10.231581 9.219243 11.323995 6.854030 11.486103 5.481945 12.211584 2.723998 13.771704 1.103161 8.385996 6.028621 11.268211 9.555286 12.262081 7.319130 12.510992 4.852185 10.253182 4.224295 13.827314 14.246686 14.359686 1.814738 1.797746 0.000000 C20H16N2O4 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 0 332.22499999999974 AuxInfo=1/0/N:25,26,17,18,19,20,15,16,21,22,11,12,9,10,13,14,7,8,23,24,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:42OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s5s9;s6s10;s9;s10s15;s11;s12s17;s11;s12;s13s19;s14s20;s1s3s5;s2s4s6;s1;s2;s15;s16;s17;s18;s19;s20;s21;s22;s5;s6;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3380532 0.0970848 0.0754973 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= 17766 NPrTT= 92400 LenC2= 13987 LenP2D= 43757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 274 274 274 274 274 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1180.26487148335 -1180.02800840327 0.236863080074 -1180.55405691482 -0.526048511545 -1180.61953419294 -0.065477278119 -1180.69060688604 -0.071072693105 -1180.71447998856 -0.023873102514 -1180.71612381282 -0.001643824263 -1180.71617544920 -0.000051636383 -1180.71620078757 -0.000025338366 -1180.71614733027 0.000053457305 -1180.71614661009 0.000000720180 -1180.71614802068 -0.000001410595 -1180.71614814144 -0.000000120758 -1180.71614821706 -0.000000075624 -1180.71614822138 -0.000000004313 -1180.71614822167 -0.000000000293 -1180.71614822167 -0.000000000004 -1180.71614822165 0.000000000025 -1180.71614822 18 1.175131884459e+03 -6.980436900846e+03 2.511445648302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589459. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 2.40D+03 4.34D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 7.17D+02 6.92D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 2.79D+00 1.60D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.29D-03 3.64D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 102 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 2.92D-07 8.55D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 25 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 6.32D-11 7.07D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.03D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.673 0.000 308.697 -0.020 0.000 102.963 1110.461 0.000 658.821 -0.059 0.001 158.454 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4779S 2017-12-19T00:40:20.000+01:00 -18.81033 -18.81033 -18.75980 -18.75980 -14.05521 -14.05521 -10.05744 -10.05743 -9.96495 -9.96494 -9.95510 -9.95510 -9.92988 -9.92986 -9.92600 -9.92577 -9.92490 -9.92450 -9.91749 -9.91748 -9.90972 -9.90971 -9.90711 -9.90670 -9.90536 -9.90535 -1.01822 -1.01821 -0.93718 -0.93716 -0.88386 -0.88326 -0.81564 -0.77619 -0.76234 -0.73141 -0.70921 -0.68743 -0.67684 -0.67582 -0.65554 -0.63850 -0.59241 -0.59135 -0.58542 -0.56969 -0.54465 -0.53894 -0.51973 -0.50473 -0.49704 -0.48289 -0.47474 -0.46013 -0.45311 -0.44803 -0.43400 -0.43386 -0.42172 -0.40877 -0.40207 -0.39690 -0.39595 -0.38989 -0.38939 -0.38483 -0.38294 -0.37906 -0.37218 -0.36874 -0.36555 -0.36240 -0.33871 -0.33841 -0.33276 -0.31943 -0.31855 -0.31855 -0.30107 -0.29667 -0.29272 -0.28345 -0.25973 -0.25954 -0.24472 -0.23771 -0.23747 -0.23579 -0.23454 -0.20728 -0.17115 -0.09007 -0.06017 -0.04833 -0.03483 -0.01966 0.00214 0.01965 0.03198 0.03260 0.04738 0.05212 0.05983 0.09163 0.09209 0.09720 0.10581 0.10893 0.11535 0.12155 0.12792 0.12875 0.13620 0.15504 0.16040 0.16428 0.16774 0.16988 0.17013 0.17035 0.17234 0.18421 0.19381 0.19539 0.20926 0.21124 0.21774 0.21910 0.21912 0.21943 0.22866 0.23713 0.24148 0.24768 0.24826 0.24828 0.25540 0.25952 0.26205 0.26305 0.27417 0.27741 0.28148 0.28799 0.29030 0.29419 0.30263 0.30571 0.31278 0.31772 0.32795 0.32839 0.32965 0.33140 0.33204 0.33987 0.34102 0.34736 0.35064 0.36103 0.36165 0.36345 0.37611 0.37873 0.38504 0.38742 0.39736 0.39829 0.40037 0.40870 0.41340 0.41836 0.41938 0.42511 0.43877 0.44263 0.45895 0.46594 0.47159 0.47310 0.48963 0.50588 0.50627 0.51718 0.52891 0.53984 0.54202 0.55631 0.56209 0.56322 0.57623 0.58999 0.60114 0.60219 0.61970 0.62332 0.62980 0.64094 0.64098 0.65184 0.66078 0.67314 0.68352 0.70062 0.70221 0.71289 0.71468 0.72164 0.73769 0.73818 0.76152 0.79422 0.79707 0.80405 0.80892 0.81477 0.82861 0.83907 0.84382 0.85717 0.86495 0.87180 0.88779 0.89972 0.93539 0.93801 0.95129 0.96744 0.98168 0.99121 0.99704 1.00350 1.01458 1.04039 1.04042 1.04924 1.05890 1.07048 1.07478 1.07819 1.08894 1.10232 1.13533 1.13969 1.13986 1.19426 1.20091 1.21130 1.24360 1.24776 1.25250 1.27693 1.30571 1.30712 1.32412 1.35233 1.39779 1.40295 1.42155 1.43977 1.45820 1.50957 1.66424 1.66758 1.71490 1.72309 22.23631 22.37210 22.37456 22.49151 22.50044 22.50160 22.51099 22.52620 22.59745 22.60753 22.61442 22.66183 22.68854 22.71395 22.73750 22.76717 22.76969 22.78789 22.79052 22.83178 31.48498 31.48817 41.49899 41.50039 41.53130 41.53342 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 C C C C C C H H H H H H H H H H H H H H H H -0.316070 -0.316071 -0.265185 -0.265184 -0.453001 -0.453001 0.004379 0.004378 0.321459 0.321458 0.500768 0.500768 0.271533 0.271534 -0.463910 -0.463908 -0.497830 -0.497830 -0.497701 -0.497702 -0.408104 -0.408103 0.260017 0.260017 -0.492132 -0.492132 0.190508 0.190508 0.243527 0.243527 0.243524 0.243524 0.298867 0.298866 0.339938 0.339938 0.233345 0.243037 0.243031 0.233345 0.243033 0.243034 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 23 24 25 26 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.316070 -0.316071 -0.265185 -0.265184 -0.113063 -0.113063 0.004379 0.004378 0.321459 0.321458 0.500768 0.500768 0.271533 0.271534 -0.273402 -0.273400 -0.254303 -0.254303 -0.254178 -0.254178 -0.109237 -0.109237 0.260017 0.260017 0.227281 0.227281 0.00000 -6.19455743e-07 -1.46338709e+00 -2.96104534e-05 4.98672982e+02 1.51740888e-05 3.08697148e+02 -2.04992030e-02 1.14891757e-04 1.02962692e+02 -7.1706 -3.7573 -0.0008 -0.0006 0.0007 5.8163 30.8706 33.7709 34.2919 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 30.8706 33.7630 34.2918 42.2850 63.6493 75.7100 77.1315 83.8868 104.8379 106.9826 136.9925 166.2469 175.7218 187.6240 214.8251 244.1326 247.2313 259.8760 264.2146 281.0443 327.3199 343.9807 371.5938 420.3694 434.1170 451.6004 473.2426 501.0770 512.4542 515.9619 542.1851 555.4897 565.6874 596.6109 622.3879 630.6057 636.4948 661.4887 680.9864 686.3457 692.6267 696.0003 707.7727 729.7933 740.2649 753.1538 797.7419 800.0001 816.5380 835.5719 848.7210 862.9707 885.8532 892.4401 902.5200 912.9633 930.6131 971.1494 988.0234 992.7717 995.7600 1024.6641 1063.0254 1112.1874 1120.2364 1120.2427 1126.0011 1144.1687 1145.7975 1160.8989 1168.2863 1168.9066 1198.8831 1201.8921 1219.4234 1246.2686 1252.2055 1298.1097 1305.5748 1336.9470 1360.0343 1382.6393 1406.0075 1421.1502 1425.6833 1426.7237 1430.4368 1431.2069 1452.5297 1452.5481 1467.0754 1468.9003 1474.8390 1481.7296 1505.7889 1516.9666 1533.2275 1564.2628 1597.3293 1612.6955 1614.0898 1631.6278 1671.6237 1673.9199 3002.0781 3002.1784 3102.6820 3102.6979 3105.0280 3122.5547 3131.3658 3135.0073 3135.0284 3145.0530 3145.0716 3147.2672 3186.7206 3186.8921 3561.8335 3562.1696 5.2106 5.1953 4.5099 4.3854 5.0670 1.3887 1.2554 2.7321 3.4932 4.6464 3.5961 4.0652 3.9268 5.9844 4.1757 6.9084 6.4172 4.6872 5.2284 4.6157 5.3219 6.5991 4.2402 7.3633 5.8351 3.4965 5.9703 3.5043 5.2583 3.4221 5.8392 6.8499 2.3891 7.0091 1.5067 1.7333 3.6330 6.1474 6.2232 7.0913 5.6172 5.6421 3.7911 1.9553 5.2568 6.6833 1.4782 4.6217 2.0677 3.4659 6.8674 1.7615 1.5895 5.8892 7.1818 6.7089 1.4382 1.3235 1.3517 1.3952 5.2256 9.0848 4.0607 2.4874 1.2545 1.2545 3.1365 1.6695 1.6511 1.3084 2.3046 2.3185 1.5509 1.7105 1.4288 2.1366 1.5341 2.5056 2.3219 3.2951 4.3184 2.3708 6.1346 1.9902 2.0539 1.6048 2.0736 1.8533 1.0490 1.0490 1.1463 1.0594 3.4799 2.2163 3.5243 3.1838 3.1298 3.7072 4.8995 7.1111 6.3264 7.2360 7.1258 7.3383 1.0299 1.0299 1.1048 1.1048 1.0844 1.0863 1.0966 1.0906 1.0911 1.1043 1.1043 1.0983 1.0942 1.0942 1.0748 1.0748 0.0029 0.0035 0.0031 0.0046 0.0121 0.0047 0.0044 0.0113 0.0226 0.0313 0.0398 0.0662 0.0714 0.1241 0.1135 0.2426 0.2311 0.1865 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