Gaussian 09 GINC-KIMIK2033 CBGUSER 000232958 EM64L-G09RevD.01 15-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:23,25,26,24,15,16,11,12,13,14,21,22,17,7,8,9,10,19,20,18,6,5,1,3,4,2/E:(2,3)(11,12)(18,19)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:46OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s1s8;s7;s8;s9;s10s13;s11;s12s15;s6;s2;s3s18;s4s18;s17s19;s17s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9142.inp" -scrdir="/scratch/" chk=000232958.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232958 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 23 18 24 19 25 20 26 6 9 17 8 9 11 10 12 13 14 15 27 16 28 14 29 30 16 31 32 21 22 19 20 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.371 1.4508 1.3929 1.4589 1.3666 1.452 1.3807 1.4543 1.2506 1.4361 1.4459 1.4189 1.4473 1.429 1.4431 1.427 1.3875 1.3819 1.3744 1.0932 1.3737 1.092 1.4124 1.0953 1.0848 1.4228 1.0901 1.0881 1.3974 1.4048 1.4123 1.4146 1.4096 1.3987 1.0886 1.088 1.0939 1.0939 1.0981 1.0926 1.0937 1.0953 1.0961 1.0929 1.096 1.0963 1.0939 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 18 19 20 6 5 8 8 9 7 7 10 5 5 7 1 1 8 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 6 6 21 2 2 19 3 3 18 4 4 18 17 17 19 17 17 20 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 9 17 9 11 11 10 12 12 7 13 13 8 14 14 15 27 27 16 28 28 14 29 29 13 30 30 16 31 31 15 32 32 21 22 22 19 20 20 18 21 21 18 22 22 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.0227 112.3386 118.878 116.2471 118.2572 118.4014 118.6729 118.4185 122.9086 118.473 119.9043 121.6228 114.8673 124.6239 120.5079 112.3068 125.556 122.1373 120.6444 118.5957 120.7599 120.3726 118.1987 121.4287 121.2717 120.1631 118.5652 118.9372 122.2246 118.8382 120.7056 120.5189 118.7755 119.9547 120.9747 119.0706 119.9283 118.0006 121.5741 120.2353 121.162 118.5743 127.4173 111.9749 120.6077 123.9609 114.472 121.3839 119.141 121.655 119.204 118.6526 121.5437 119.8029 110.2595 110.2488 101.6406 112.0481 111.0886 111.0912 109.9938 102.2991 109.927 111.7576 110.8972 111.6477 101.6547 109.4024 110.7109 111.9109 111.9306 110.8718 111.6308 108.345 102.0369 111.14 111.838 111.4754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 10 10 10 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 9 6 6 5 5 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 1 1 8 8 7 7 27 27 8 8 28 28 9 9 29 29 11 11 31 31 6 6 22 22 6 6 21 21 2 2 20 20 2 2 19 19 3 3 18 18 4 4 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 10 23 23 23 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 6 9 9 17 17 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 14 35 36 37 19 20 38 39 40 18 21 41 42 43 18 22 44 45 46 17 7 13 21 22 10 12 10 12 5 13 5 13 15 27 15 27 1 14 1 14 16 28 16 28 14 29 14 29 13 30 13 30 16 31 16 31 15 32 15 32 10 30 10 30 12 32 12 32 19 33 19 33 20 34 20 34 3 21 3 21 4 22 4 22 17 33 17 33 17 34 17 34 -179.9726 0.0405 62.0668 -62.1733 179.9476 106.5425 -75.4238 -62.079 179.0365 60.3088 4.2782 -175.6509 168.5044 -73.0314 49.4475 -51.2503 133.6213 50.0654 -72.6343 169.6504 179.4354 177.608 -2.7332 -81.8936 106.0651 -0.0499 179.9502 179.9813 -0.0186 179.686 0.0118 -0.3467 179.9791 0.0157 -179.952 -179.9517 0.0807 -179.9564 0.031 0.0435 -179.9691 0.0044 -179.9941 -179.9955 0.006 -179.5924 0.3758 0.0483 -179.9834 -179.9867 0.0015 0.0276 -179.9842 0.0016 -179.9957 179.9685 -0.0288 0.013 -179.9913 -179.9884 0.0072 -0.0678 179.9437 179.9635 -0.0251 -0.0162 179.988 179.9811 -0.0146 -172.7132 7.3847 -0.9633 179.1347 172.7017 -6.9685 0.7985 -178.8717 0.8775 -179.1989 -177.2066 2.717 4.2244 179.0297 -177.7101 -2.9048 179.0984 -0.9971 -0.8362 179.0683 176.4421 -3.8818 1.1749 -179.149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14707 LenP2D= 45108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.42D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00446 0.00531 0.00679 0.00834 0.01003 0.01021 0.01565 0.01623 0.01683 0.01710 0.01821 0.01841 0.01910 0.01946 0.01954 0.01966 0.01976 0.02003 0.02017 0.02027 0.02057 0.02081 0.02088 0.02095 0.02100 0.02107 0.02123 0.02171 0.02191 0.02261 0.02336 0.02821 0.03585 0.06844 0.09588 0.09960 0.09996 0.10067 0.10607 0.10621 0.10655 0.10709 0.14142 0.15137 0.15835 0.15879 0.15909 0.15988 0.16000 0.16000 0.16000 0.16001 0.16006 0.16010 0.16015 0.16026 0.16116 0.16163 0.16203 0.16295 0.16935 0.17731 0.21622 0.21997 0.22428 0.22639 0.22921 0.23596 0.24088 0.24479 0.24552 0.24794 0.24937 0.24995 0.25052 0.25138 0.25259 0.25861 0.27358 0.30339 0.30671 0.32057 0.33494 0.33899 0.34076 0.34173 0.34196 0.34234 0.34282 0.34321 0.34350 0.34361 0.34377 0.34419 0.34475 0.34511 0.34580 0.34792 0.34995 0.35041 0.35056 0.35368 0.35624 0.36707 0.37317 0.37751 0.38005 0.38280 0.38613 0.39195 0.39605 0.40288 0.41650 0.41775 0.42040 0.42182 0.43225 0.44041 0.44235 0.45908 0.46054 0.47501 0.47633 0.48300 0.48702 0.49069 0.50209 0.50551 0.51510 0.66432 0.76948 RFO step: Lambda= 0.00000000D+00. 1 2 0.00074394 0.00000015 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 2.63884 2.77182 2.66891 2.80882 2.65798 2.79635 2.67583 2.79920 2.48122 2.68799 2.70104 2.73154 2.74343 2.70634 2.72805 2.70540 2.66293 2.65858 2.64148 2.06526 2.63998 2.06591 2.67371 2.06801 2.06665 2.70093 2.07068 2.07018 2.68712 2.68186 2.70307 2.69351 2.65709 2.65613 2.06474 2.06586 2.09104 2.09103 2.07771 2.08837 2.07979 2.08659 2.07990 2.08332 2.09236 2.08802 2.09098 2.07993 2.06137 1.99210 2.04256 2.00092 2.00734 1.99937 2.08306 2.06864 2.13149 2.07349 2.08986 2.11983 2.03029 2.16644 2.08642 2.00760 2.16544 2.11014 2.10744 2.05706 2.11869 2.10097 2.06868 2.11354 2.11923 2.05999 2.10396 2.09403 2.10903 2.08012 2.10326 2.09223 2.08770 2.09621 2.09589 2.09108 2.18219 2.00670 2.09424 2.08390 2.12049 2.07880 2.13641 2.04556 2.09744 2.11122 2.06583 2.10418 2.09651 2.09669 2.08974 2.09319 2.09272 2.09727 1.93902 1.93870 1.83327 1.91683 1.91713 1.91737 1.91553 1.83890 1.92765 1.92287 1.92479 1.93245 1.83170 1.93651 1.92032 1.93249 1.91601 1.92487 1.93790 1.92025 1.83906 1.91889 1.92866 1.91775 3.13657 -0.00595 1.07446 -1.06479 -3.13682 1.99635 -1.14720 -1.09403 3.11927 1.03177 0.98461 -2.25015 -3.13015 -1.04217 1.09283 -1.14610 2.06233 1.02863 -1.09970 3.11715 -3.11868 -3.10090 0.05021 0.04266 -3.08764 0.00027 -3.14036 3.14029 -0.00033 -3.13287 -0.00033 0.01035 -3.14030 -0.00007 3.14099 3.13991 -0.00222 3.14113 0.00043 -0.00145 3.14103 0.00052 -3.14142 -3.14008 0.00117 3.13149 -0.00675 -0.00029 -3.13854 3.14151 -0.00240 -0.00106 3.13822 0.00029 3.14083 -3.14075 -0.00021 -0.00030 -3.14155 -3.14154 0.00040 0.00099 -3.13833 3.13915 -0.00017 -0.00010 3.14114 -3.14064 0.00060 3.12074 0.00309 -0.03268 3.13286 -3.13223 0.01168 0.02004 -3.11923 -0.04364 -3.08937 3.09986 0.05413 0.00325 3.07655 -3.14029 -0.06700 -3.05544 0.06231 -0.00483 3.11291 3.10523 -0.03870 0.03018 -3.11374 -0.00001 0.00000 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 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0.00000 -0.00005 -0.00001 -0.00007 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 -0.00008 -0.00001 0.00001 0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00002 -0.00001 0.00004 0.00001 0.00007 0.00009 0.00003 0.00006 -0.00002 -0.00007 0.00001 -0.00004 0.00000 0.00002 -0.00003 0.00000 -0.00006 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00006 -0.00001 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 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 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00009 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 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-0.00001 0.00000 -0.00001 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00001 0.00003 0.00001 0.00005 0.00005 0.00001 0.00002 -0.00002 -0.00008 0.00002 -0.00004 0.00004 0.00004 0.00003 0.00003 -0.00004 -0.00002 0.00002 0.00004 2.63883 2.77184 2.66893 2.80884 2.65804 2.79634 2.67578 2.79919 2.48120 2.68801 2.70103 2.73154 2.74342 2.70634 2.72806 2.70541 2.66292 2.65858 2.64148 2.06526 2.63998 2.06591 2.67372 2.06801 2.06665 2.70093 2.07068 2.07018 2.68712 2.68186 2.70304 2.69351 2.65709 2.65615 2.06474 2.06586 2.09104 2.09103 2.07771 2.08836 2.07979 2.08659 2.07989 2.08331 2.09238 2.08802 2.09098 2.07993 2.06136 1.99206 2.04247 2.00096 2.00730 1.99937 2.08305 2.06864 2.13150 2.07349 2.08986 2.11984 2.03030 2.16642 2.08643 2.00761 2.16543 2.11014 2.10744 2.05706 2.11869 2.10097 2.06868 2.11353 2.11923 2.05998 2.10397 2.09403 2.10903 2.08012 2.10326 2.09223 2.08770 2.09621 2.09589 2.09108 2.18220 2.00668 2.09425 2.08392 2.12045 2.07881 2.13639 2.04556 2.09746 2.11122 2.06584 2.10416 2.09648 2.09670 2.08975 2.09320 2.09272 2.09727 1.93902 1.93870 1.83326 1.91683 1.91714 1.91737 1.91553 1.83891 1.92764 1.92287 1.92481 1.93242 1.83170 1.93652 1.92032 1.93256 1.91598 1.92482 1.93789 1.92025 1.83905 1.91889 1.92867 1.91775 3.13652 -0.00592 1.07447 -1.06477 -3.13680 1.99612 -1.14739 -1.09411 3.11918 1.03171 0.98468 -2.25008 -3.13041 -1.04235 1.09260 -1.14601 2.06247 1.02869 -1.09964 3.11721 -3.11859 -3.10055 0.05038 0.04312 -3.08718 0.00024 -3.14036 3.14027 -0.00034 -3.13291 -0.00021 0.01030 -3.14018 -0.00006 3.14098 3.13993 -0.00223 3.14114 0.00037 -0.00147 3.14095 0.00052 -3.14142 -3.14006 0.00119 3.13154 -0.00667 -0.00042 -3.13864 3.14150 -0.00238 -0.00100 3.13831 0.00028 3.14081 -3.14074 -0.00020 -0.00030 -3.14156 -3.14154 0.00039 0.00103 -3.13831 3.13916 -0.00018 -0.00010 3.14116 -3.14064 0.00062 3.12069 0.00304 -0.03273 3.13281 -3.13221 0.01169 0.02007 -3.11922 -0.04360 -3.08932 3.09987 0.05415 0.00324 3.07647 -3.14028 -0.06704 -3.05540 0.06234 -0.00480 3.11295 3.10519 -0.03872 0.03020 -3.11370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.003102 0.000744 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.050893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 10 23 18 24 19 25 20 26 6 9 17 8 9 11 10 12 13 14 15 27 16 28 14 29 30 16 31 32 21 22 19 20 21 22 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.3964 1.4668 1.4123 1.4864 1.4065 1.4798 1.416 1.4813 1.313 1.4224 1.4293 1.4455 1.4518 1.4321 1.4436 1.4316 1.4092 1.4069 1.3978 1.0929 1.397 1.0932 1.4149 1.0943 1.0936 1.4293 1.0958 1.0955 1.422 1.4192 1.4304 1.4253 1.4061 1.4056 1.0926 1.0932 1.1065 1.1065 1.0995 1.1051 1.1006 1.1042 1.1006 1.1024 1.1072 1.1049 1.1065 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 10 18 19 20 6 5 8 8 9 7 7 10 5 5 7 1 1 8 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 6 6 21 2 2 19 3 3 18 4 4 18 17 17 19 17 17 20 1 1 1 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 23 24 25 26 9 17 9 11 11 10 12 12 7 13 13 8 14 14 15 27 27 16 28 28 14 29 29 13 30 30 16 31 31 15 32 32 21 22 22 19 20 20 18 21 21 18 22 22 19 33 33 20 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.1079 114.1392 117.0301 114.6442 115.0119 114.5553 119.3505 118.5241 122.1253 118.8022 119.7402 121.4576 116.3272 124.1276 119.543 115.0271 124.0706 120.9022 120.7473 117.8609 121.3918 120.3766 118.5266 121.0967 121.423 118.0285 120.5482 119.9791 120.8385 119.1822 120.5077 119.876 119.6162 120.104 120.0858 119.8102 125.0305 114.9752 119.9911 119.3984 121.495 119.1065 122.4072 117.202 120.1747 120.9639 118.3632 120.5608 120.1209 120.1316 119.7333 119.9311 119.904 120.1648 111.0976 111.0796 105.0384 109.826 109.8436 109.8573 109.7518 105.3614 110.4461 110.1724 110.2821 110.7213 104.9488 110.9536 110.0261 110.7238 109.7792 110.287 111.0335 110.0221 105.3702 109.9446 110.5042 109.879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 23 23 10 10 10 24 24 18 18 18 25 25 19 19 19 26 26 20 20 20 9 6 6 5 5 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 5 5 7 7 1 1 8 8 7 7 27 27 8 8 28 28 9 9 29 29 11 11 31 31 6 6 22 22 6 6 21 21 2 2 20 20 2 2 19 19 3 3 18 18 4 4 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 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 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 10 10 23 23 23 18 18 24 24 24 19 19 25 25 25 20 20 26 26 26 6 9 9 17 17 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 16 16 16 16 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 14 35 36 37 19 20 38 39 40 18 21 41 42 43 18 22 44 45 46 17 7 13 21 22 10 12 10 12 5 13 5 13 15 27 15 27 1 14 1 14 16 28 16 28 14 29 14 29 13 30 13 30 16 31 16 31 15 32 15 32 10 30 10 30 12 32 12 32 19 33 19 33 20 34 20 34 3 21 3 21 4 22 4 22 17 33 17 33 17 34 17 179.712 -0.3407 61.5618 -61.0077 -179.7264 114.3826 -65.7297 -62.6832 178.7212 59.1159 56.4142 -128.9241 -179.3446 -59.7121 62.6144 -65.6665 118.1626 58.9364 -63.0081 178.5998 -178.6871 -177.6687 2.8768 2.4442 -176.9086 0.0153 -179.9292 179.9254 -0.0192 -179.5001 -0.0191 0.5932 -179.9258 -0.0038 179.9653 179.9037 -0.1272 179.9735 0.0245 -0.0829 179.968 0.0298 -179.9899 -179.9132 0.0671 179.4212 -0.3868 -0.0169 -179.8249 179.9952 -0.1373 -0.0605 179.807 0.0165 179.956 -179.9515 -0.0119 -0.0173 -179.9975 -179.9971 0.0228 0.0569 -179.8128 179.8601 -0.0096 -0.006 179.9743 -179.9457 0.0346 178.8052 0.1771 -1.8723 179.4997 -179.4637 0.6695 1.1482 -178.7186 -2.5007 -177.0081 177.6089 3.1015 0.1864 176.2733 -179.9256 -3.8387 -175.0637 3.5699 -0.2767 178.3568 177.9163 -2.2172 1.7294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 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7.029200 8.443801 8.526519 9.737463 2.838637 0.000000 9.858725 2.454397 1.406542 3.767186 4.195233 3.792896 6.419385 7.846963 5.616492 8.467053 6.113190 8.796742 6.489119 7.878323 7.282681 8.555684 2.450651 1.430405 0.000000 10.075438 2.475801 3.767812 1.415986 4.750187 3.706623 7.191519 8.479371 5.996247 8.702806 7.356782 9.679723 6.365818 7.763022 8.693346 9.773806 2.445459 1.425342 2.461942 0.000000 8.453961 3.740344 2.400733 4.246917 2.791811 2.529476 5.032042 6.451934 4.213532 7.063072 4.827868 7.439411 5.134700 6.507752 6.072558 7.281752 1.421962 2.458648 1.406070 2.831424 0.000000 8.706731 3.755799 4.241028 2.423142 3.574350 2.402079 5.987397 7.209047 4.709737 7.345240 6.330706 8.466257 4.979721 6.369052 7.709179 8.681595 1.419177 2.458555 2.837273 1.405566 2.460388 0.000000 1.466786 12.729186 11.588466 11.460100 6.557157 7.058965 4.941447 3.748323 5.151419 2.455895 6.200748 4.247931 4.293008 2.878485 6.488961 5.644892 8.486153 11.320676 10.715077 10.627222 9.327729 9.227628 0.000000 12.673655 1.486363 3.861750 3.103643 7.182437 6.381244 9.537949 10.900675 8.521735 11.293350 9.411372 11.967867 9.065425 10.461154 10.615813 11.842182 5.018618 2.433293 3.492789 3.099336 4.662470 4.372381 13.317009 0.000000 11.743013 2.967768 1.479763 5.425814 6.200267 6.053634 8.110245 9.551246 7.589833 10.381893 7.453680 10.276413 8.633666 9.975041 8.362952 9.754278 4.799792 3.087449 2.461673 4.437725 3.575029 5.142753 12.734441 4.138820 0.000000 12.010808 3.106362 5.449349 1.481273 6.930735 5.821670 9.330639 10.566130 8.093653 10.676010 9.538456 11.796566 8.296838 9.636660 10.864854 11.930388 4.705268 3.099454 4.416607 2.438934 5.070652 3.494530 12.428145 3.559624 5.529459 0.000000 5.835900 7.566697 5.351399 7.927186 2.461859 3.723294 2.169859 3.454559 2.727612 4.653144 1.092887 3.932356 4.127446 4.916277 2.177097 3.454660 4.250285 6.349758 5.116886 6.558328 3.897499 5.660211 7.103765 8.466065 6.369143 8.746996 0.000000 2.410003 12.209406 10.306702 11.801275 5.895845 6.979207 3.470140 2.177070 4.675491 2.720634 3.932716 1.093232 4.906832 4.121941 3.448885 2.173576 8.200599 10.862513 9.848945 10.633127 8.479120 9.379522 3.789872 12.977569 11.364035 12.719549 5.025408 0.000000 4.653030 7.944336 7.360639 6.506780 2.729656 2.447769 3.454565 3.949544 2.152356 3.438156 4.671668 5.381137 1.094345 2.184807 5.899280 6.198729 3.807922 6.553636 6.226802 5.715422 4.967791 4.311514 4.954569 8.498055 8.497073 7.522481 4.817088 5.986633 0.000000 2.758370 10.433973 9.639107 8.964540 4.667711 4.833217 3.956643 3.475684 3.442565 2.180062 5.388561 4.684689 2.169511 1.093622 6.204783 5.912989 6.246277 9.036608 8.608149 8.218640 7.278319 6.814460 2.561293 10.972987 10.789787 9.950854 5.990748 4.832608 2.504350 0.000000 6.114149 9.804400 7.285510 10.411110 4.883111 6.183526 3.452038 3.933576 4.684391 5.377050 2.163443 3.436210 5.909747 6.204956 1.095758 2.188931 6.759355 8.689508 7.361695 9.026066 6.282556 8.170968 7.564687 10.716541 8.135651 11.181938 2.512967 4.350263 6.825943 7.282517 0.000000 4.823762 11.921032 9.588445 12.111179 6.183523 7.463654 3.950998 3.448931 5.402529 4.669696 3.441559 2.164751 6.203071 5.910719 2.190813 1.095490 8.386639 10.696481 9.469293 10.796484 8.238856 9.736229 6.259678 12.778794 10.514069 12.951975 4.356165 2.510849 7.276584 6.840443 2.515378 0.000000 8.007744 4.617721 2.609387 5.339455 2.523718 2.799984 4.404914 5.848676 3.872734 6.645733 3.961313 6.693764 5.016253 6.300228 5.120262 6.394538 2.185319 3.447804 2.166733 3.924036 1.092615 3.450838 9.013411 5.542413 3.797466 6.134413 2.955344 7.763085 5.085090 7.183345 5.248126 7.304752 0.000000 8.470540 4.642376 5.333934 2.645068 3.894253 2.591202 6.164209 7.243409 4.775588 7.163652 6.732866 8.582424 4.728838 6.041351 8.129425 8.965639 2.180853 3.449528 3.930455 2.171393 3.450215 1.093209 8.826366 5.112718 6.212816 3.705395 6.206234 9.416161 3.880828 6.324441 8.706237 10.046472 4.353672 0.000000 2.131745 12.553795 11.536634 11.194593 6.557621 6.947843 5.173153 4.122179 5.202059 2.781601 6.482986 4.773044 4.219179 2.869243 6.887198 6.146270 8.360335 11.160373 10.623826 10.419389 9.262048 9.026247 1.106533 13.025452 12.752998 12.247598 7.319444 4.418676 4.748652 2.359191 7.967441 6.816685 9.013040 8.577885 0.000000 2.131516 12.581301 11.597357 11.163376 6.553881 6.931715 5.166551 4.116534 5.195590 2.777442 6.475474 4.767501 4.214002 2.865839 6.879583 6.139575 8.354590 11.172824 10.649678 10.399506 9.282233 8.996628 1.106526 13.219370 12.674893 12.042708 7.311825 4.414656 4.745202 2.361238 7.959622 6.810311 9.050805 8.521072 1.810902 0.000000 2.048706 13.783986 12.556557 12.555865 7.548409 8.114682 5.757992 4.443466 6.130061 3.326896 6.915440 4.631694 5.357903 3.948443 7.015110 5.997122 9.538416 12.375199 11.728371 11.709062 10.332843 10.311782 1.099478 14.380638 13.696645 13.517789 7.883241 3.935133 6.050217 3.655675 8.053148 6.444067 9.964917 9.923380 1.805335 1.805480 0.000000 12.398176 2.130912 3.640046 3.765873 6.975865 6.288209 9.236394 10.589965 8.294361 11.032246 9.059044 11.607838 8.895035 10.265865 10.218566 11.443850 4.984483 2.730110 3.433461 3.497060 4.516437 4.558948 13.085082 1.105117 4.187115 4.489200 8.120771 12.616867 8.398751 10.816378 10.292612 12.354595 5.276953 5.348657 12.754783 13.078631 14.128310 0.000000 13.740553 2.070565 4.463893 3.900420 8.205512 7.430079 10.549290 11.929519 9.564884 12.355967 10.357289 12.967857 10.136889 11.537659 11.526247 12.788071 6.044713 3.327240 4.330977 4.060813 5.600873 5.392345 14.399194 1.100575 4.426754 4.022763 9.379531 13.991235 9.573095 12.055474 11.564422 13.700839 6.435431 6.117325 14.119888 14.290320 15.462148 1.808701 0.000000 12.537486 2.138950 4.637068 2.420514 7.215365 6.260886 9.615497 10.922639 8.482249 11.175144 9.652578 12.075598 8.858627 10.233671 10.923137 12.076856 4.983506 2.713558 3.972947 2.832902 4.942400 4.079290 13.067537 1.104174 5.025979 3.028627 8.775343 13.046008 8.181216 10.645377 11.128286 13.058210 5.920309 4.618672 12.725744 12.926080 14.147650 1.812860 1.813951 0.000000 12.281590 3.833936 2.059454 6.439082 6.859883 6.859206 8.587665 10.015383 8.213597 10.946700 7.783793 10.622786 9.342120 10.645989 8.556261 9.976181 5.670140 4.067519 3.337501 5.452235 4.347999 6.124966 13.345340 4.803796 1.100635 6.567730 6.691859 11.715957 9.290178 11.510801 8.198314 10.654711 4.363494 7.209304 13.375019 13.350981 14.273341 4.696150 4.965970 5.786270 0.000000 12.450325 2.260955 2.138192 4.943569 6.821700 6.479755 8.892364 10.335306 8.236355 11.069947 8.348402 11.145699 9.169571 10.548739 9.330061 10.701263 5.123017 2.847758 2.764941 4.199791 4.080951 5.165342 13.364195 3.401445 1.102443 4.890935 7.276718 12.225487 8.911361 11.294516 9.160098 11.499499 4.536895 6.190832 13.334818 13.260456 14.359374 3.651313 3.516160 4.318441 1.812602 0.000000 11.455344 3.543046 2.130213 5.638127 6.029534 5.937918 7.850982 9.269570 7.373693 10.112097 7.185825 9.970115 8.428334 9.739769 8.069965 9.443682 4.781274 3.448705 2.773742 4.621499 3.628133 5.185846 12.457230 4.893020 1.107228 5.591687 6.126067 11.048380 8.330704 10.564755 7.845730 10.192694 3.782723 6.210406 12.563101 12.334689 13.404382 5.076788 5.210508 5.664467 1.806136 1.813227 0.000000 12.560215 2.433147 4.943812 2.142410 7.247108 6.257857 9.650273 10.955196 8.507252 11.197949 9.697126 12.114657 8.871850 10.247282 10.972685 12.123438 5.000382 2.842515 4.143305 2.728132 5.054983 3.985903 13.080453 3.042482 4.795552 1.104933 8.822574 13.083277 8.185371 10.652120 11.183599 13.108091 6.069616 4.441365 12.932829 12.736288 14.161986 4.063954 3.308477 2.813494 5.786723 4.030813 4.909530 0.000000 11.577403 3.775259 5.715524 2.130929 6.677151 5.587875 8.994838 10.186615 7.768676 10.267623 9.246051 11.414273 7.934729 9.236027 10.561929 11.581955 4.608500 3.508150 4.623590 2.743704 5.079736 3.470008 11.977046 4.495161 5.750739 1.106499 8.504233 12.313181 7.176112 9.536774 10.911944 12.601296 6.094964 3.571390 11.874217 11.517746 13.054628 5.374966 4.990231 4.054179 6.831677 5.240323 5.600340 1.810886 0.000000 12.752811 3.901398 6.440307 2.066368 7.840392 6.668828 10.234298 11.426871 8.945598 11.443849 10.516881 12.696727 9.030732 10.333908 11.861929 12.892616 5.625872 4.058486 5.428730 3.331600 6.081076 4.320046 13.076579 4.019177 6.506958 1.100652 9.755090 13.591672 8.180868 10.558000 12.212837 13.929222 7.159505 4.340706 12.843760 12.663467 14.171140 4.981636 4.338217 3.293088 7.511718 5.784354 6.622400 1.812259 1.806657 0.000000 0.4323015 0.0769607 0.0666193 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= 281 281 281 281 281 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 14650 LenP2D= 44923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1182.56478177051 -1182.64917451413 -0.084392743615 -1182.82072679162 -0.171552277497 -1182.82077584985 -0.000049058230 -1182.86828016562 -0.047504315766 -1182.87802502844 -0.009744862819 -1182.87876844250 -0.000743414056 -1182.87893054430 -0.000162101806 -1182.87895315737 -0.000022613065 -1182.87910241042 -0.000149253050 -1182.87911064129 -0.000008230869 -1182.87910708338 0.000003557904 -1182.87911158459 -0.000004501204 -1182.87911177282 -0.000000188229 -1182.87911178087 -0.000000008056 -1182.87911178103 -0.000000000159 -1182.87911178114 -0.000000000110 -1182.87911178107 0.000000000072 -1182.87911178 18 1.178511465626e+03 -7.059087890070e+03 2.548763908328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. 8.13376433e-02 -3.87043985e-01 2.89270935e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 1 1 1 1 0.008789326 0.000603958 -0.000547258 -0.010930301 -0.003881267 0.001743386 -0.002646024 0.010020541 0.005967157 -0.003668439 0.001374675 -0.012673179 0.030198055 0.035408707 -0.028565544 -0.031226169 -0.035618427 0.027107526 -0.011402132 -0.000016402 0.000187319 0.005167646 -0.003455847 0.003393214 -0.009724938 0.007009349 -0.006706555 0.005229531 0.014677185 -0.014576584 -0.018048827 -0.005459070 0.005494258 0.010816897 -0.011427288 0.011260189 -0.001753798 -0.009815927 0.009473519 -0.008869346 -0.005320687 0.005206197 0.008608185 0.009517676 -0.009481865 -0.002718613 0.010325270 -0.010199811 0.014555551 -0.001350382 0.000739282 0.010105358 -0.002316915 0.007782246 0.017862663 -0.006639622 0.000161528 0.016400316 0.002127323 -0.000161434 0.003326213 -0.002202772 -0.003171909 0.003702801 0.001045372 0.003160913 0.010362039 0.006076833 -0.005987424 -0.009780605 -0.003865570 0.002735439 0.000283367 0.006458983 0.011870509 -0.004099175 -0.005477188 -0.008327276 -0.000223053 -0.001387160 0.001417531 0.000593633 0.000127467 -0.000135612 -0.002919167 0.001886754 -0.001781689 0.003093353 -0.003662679 0.003681956 -0.002187537 0.002408637 -0.002349615 0.004232542 0.002083526 -0.002045585 0.000705303 0.001530349 0.001931334 0.000508148 -0.002616222 -0.000883933 -0.000950894 -0.008203659 0.001358162 -0.000949207 -0.001482762 0.008180950 0.002672780 -0.005617740 0.005542961 0.002464372 0.008227350 -0.003911926 -0.005393976 0.003767914 -0.007875438 0.000736092 -0.001734594 -0.007195173 -0.007353383 0.004136469 0.000848515 -0.007323622 0.004293431 -0.003510995 -0.004570077 0.000847807 0.001399431 -0.003781248 -0.000306613 0.002267199 -0.002527810 -0.006370151 0.005930033 -0.007365827 -0.005726637 0.001248049 0.035618427 0.009122447 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.91006457382 -1182.91008084600 -0.000016272186 -1182.91008076846 0.000000077548 -1182.91008090525 -0.000000136796 -1182.91008091604 -0.000000010788 -1182.91008092321 -0.000000007165 -1182.91008092355 -0.000000000342 -1182.91008092361 -0.000000000064 -1182.91008092362 -0.000000000010 -1182.91008092 9 1.177277157064e+03 -7.022087718465e+03 2.531132786655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V -18.807794 -18.789578 -18.782241 -18.776934 -14.027300 -14.025768 -9.976470 -9.965079 -9.964750 -9.963487 -9.961255 -9.943743 -9.941480 -9.933696 -9.933329 -9.929129 -9.919010 -9.918762 -9.913414 -9.909951 -9.904316 -9.904224 -9.903889 -9.902636 -9.900087 -9.898271 -0.983823 -0.971554 -0.952210 -0.942445 -0.929432 -0.799369 -0.779408 -0.748491 -0.728190 -0.693551 -0.686945 -0.678737 -0.660350 -0.655736 -0.639766 -0.619200 -0.616402 -0.595756 -0.562282 -0.561488 -0.542809 -0.532470 -0.502849 -0.481056 -0.474938 -0.466100 -0.459744 -0.455626 -0.443220 -0.429739 -0.424508 -0.419306 -0.417021 -0.412778 -0.403625 -0.395119 -0.391818 -0.386663 -0.384965 -0.382201 -0.375018 -0.374289 -0.372300 -0.370069 -0.363827 -0.353529 -0.350825 -0.338498 -0.327499 -0.315427 -0.308771 -0.307159 -0.304456 -0.299354 -0.293905 -0.290458 -0.284209 -0.268109 -0.253768 -0.240315 -0.230287 -0.224437 -0.223022 -0.207077 -0.196325 -0.177466 -0.170090 -0.109572 -0.057101 -0.042159 -0.031870 -0.015726 0.015597 0.025036 0.032587 0.052204 0.055076 0.060283 0.082571 0.090193 0.101817 0.107938 0.114449 0.119961 0.123354 0.133106 0.135894 0.136983 0.147641 0.149877 0.149951 0.155186 0.157962 0.159960 0.160004 0.164811 0.169793 0.172347 0.176758 0.178205 0.185392 0.188113 0.192400 0.198772 0.206592 0.210991 0.214942 0.216417 0.221602 0.224333 0.230709 0.233313 0.238144 0.248958 0.252869 0.257778 0.266152 0.266646 0.271936 0.274539 0.280181 0.294125 0.296964 0.299005 0.302099 0.303994 0.306120 0.309783 0.314161 0.321623 0.325926 0.327206 0.332172 0.337208 0.345823 0.349926 0.354290 0.357624 0.359550 0.364752 0.367477 0.374699 0.375359 0.390663 0.394491 0.398330 0.401865 0.406921 0.409857 0.419819 0.419990 0.422712 0.426183 0.431524 0.433337 0.439631 0.441194 0.453720 0.457962 0.461773 0.466650 0.484507 0.492003 0.499489 0.509236 0.529318 0.539797 0.561617 0.568059 0.570831 0.572485 0.590083 0.594681 0.602335 0.609294 0.619485 0.628198 0.633821 0.644549 0.649626 0.656842 0.663506 0.682483 0.702613 0.718813 0.728693 0.743206 0.750157 0.781062 0.789474 0.793589 0.798181 0.806338 0.819440 0.831065 0.859260 0.864549 0.873487 0.882675 0.891202 0.905777 0.913404 0.925512 0.936809 0.943582 0.958630 0.964907 0.984267 0.988550 0.997875 1.002059 1.011418 1.024187 1.032598 1.038445 1.056754 1.063491 1.066691 1.090030 1.098356 1.102743 1.118000 1.126172 1.128893 1.141205 1.142677 1.153561 1.163521 1.169714 1.173318 1.176997 1.187084 1.204257 1.208645 1.228653 1.271144 1.285312 1.317690 1.352700 1.412779 1.437421 1.490651 1.509295 1.581679 1.710967 1.754467 1.774012 1.791604 22.253969 22.273626 22.481187 22.502792 22.513822 22.529684 22.532756 22.568838 22.581680 22.582590 22.590231 22.614058 22.652269 22.667333 22.698655 22.714448 22.719431 22.767699 22.787731 22.801168 31.498031 31.618026 41.540118 41.547033 41.558971 41.575511 29.116211 29.117494 29.117563 29.117312 22.045204 22.045392 15.955386 15.955761 15.955297 15.955564 15.958191 15.958495 15.958571 15.954558 15.958507 15.953283 15.953012 15.952980 15.954052 15.953923 15.952976 15.955715 15.955573 15.954467 15.953000 15.954067 2.544048 2.412707 2.537672 2.643813 2.082244 1.560891 1.625914 1.564472 1.762788 1.712869 1.723505 1.645499 1.678673 1.684446 1.658165 1.680646 1.675618 1.827347 1.522504 1.521610 1.646561 1.654354 1.708903 1.525771 1.491220 1.592287 1.380655 1.481975 1.583957 1.662538 1.177430 1.354177 1.285059 1.389221 1.202999 1.247901 1.412802 1.358012 1.450441 1.256355 1.258868 1.229387 1.217986 1.377614 1.391509 1.449804 1.147731 1.351267 1.358051 1.747980 1.739427 1.328769 1.817638 1.706859 1.692260 1.438044 1.908287 1.823407 2.067261 1.867209 1.556763 1.210872 2.178438 1.716944 1.889958 1.597817 1.977828 1.781063 1.494204 1.445365 1.630003 1.844062 1.849003 1.986173 1.960636 1.929559 1.684422 2.007023 1.166782 1.767667 1.429711 1.268742 1.431494 1.575396 1.352729 1.308153 1.219511 1.371077 1.917251 1.372565 1.221218 1.268982 1.295796 1.697608 1.196836 1.313949 1.665706 1.520361 1.705601 1.475279 1.054675 1.356041 1.685243 2.175128 1.449964 2.416466 1.402123 1.406224 1.119844 1.391586 1.353462 1.471462 1.630464 1.430786 1.828285 1.639951 1.589750 1.587882 1.288536 1.445288 1.614684 1.817992 1.843550 1.426513 1.664211 1.944870 1.880734 1.651089 2.015115 1.510776 1.556780 1.995953 1.870220 1.513663 1.988538 1.551693 1.592129 1.817752 1.837690 1.464604 1.643873 2.204828 1.623743 1.839950 1.842091 1.584996 1.834672 1.934371 1.636912 1.981167 1.922034 2.211385 2.144881 2.239444 1.974810 2.248258 1.965564 1.513366 2.222148 2.194991 2.129308 1.721344 1.954357 1.567812 2.107046 2.221721 2.053618 2.260683 1.788533 2.220963 2.204781 2.575473 2.265051 2.135685 2.623345 2.368473 3.061425 2.711943 2.102720 2.423558 2.635479 2.020308 2.276260 2.564781 2.508250 2.522733 2.506581 2.546373 2.242209 2.255353 2.691708 2.508153 2.404143 2.594548 2.706550 2.785165 2.781496 2.748719 2.714092 2.547618 2.972189 2.916869 2.819412 2.773950 2.857847 2.628852 2.881307 2.857849 2.762660 2.904512 2.850425 2.825223 2.811819 2.864669 2.500119 2.553921 2.645506 2.715536 2.648775 2.740481 2.854244 2.852609 2.811877 2.788395 2.840362 2.744394 2.800128 2.758058 2.751801 2.724007 2.819505 2.772559 2.767796 2.851984 2.947615 2.770001 2.775407 2.896508 2.825483 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-7.33085712e-01 5.03313090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2217 -1.8633 1.2793 2.2711 -100.7008 -135.1497 -153.0296 -12.8616 0.3304 -1.6636 28.9259 -5.5230 -23.4029 -12.8616 0.3304 -1.6636 -30.2679 4.1777 0.9193 57.2681 -105.5680 15.4546 -41.8947 -20.1002 23.4742 -7.8648 -13857.1427 -2762.4215 -464.8228 -640.7281 -260.2827 -329.9244 99.1508 -503.9060 131.3708 -2669.0683 -2782.6354 -611.4930 -56.4213 -224.5384 -64.5732 0 -1182.9100809 6.873E-9 8.346E-6 21.5057172,-4.1062139,-17.3995033,-9.5622803,0.2456439,-1.236819 C01 [X(C20H20N2O4)] -0.087233 -0.7330857 0.5033131 @ -0.000006054 0.000003888 0.000000597 -0.000010653 -0.000002986 0.000012271 -0.000001391 0.000033017 -0.000011101 0.000010305 0.000022992 0.000004783 -0.000021642 -0.000011607 0.000005869 0.000015343 0.000009709 -0.000002377 -0.000003707 -0.000000457 0.000004560 -0.000000205 -0.000000758 -0.000000241 0.000010377 -0.000006662 -0.000013723 0.000001563 -0.000004898 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-0.000000213 0.000000965 -0.000001991 -0.000002558 0.000000963 0.000004228 -0.000001429 -0.000001727 0.000001666 -0.000003032 0.000000395 0.000002662 0.000004896 0.000000264 0.000005307 0.000004566 -0.000001030 0.000007466 0.000001161 0.000000686 0.000009939 0.000001688 -0.000000972 -0.000000300 -0.000000706 0.000000109 -0.000001110 0.000001609 -0.000000124 -0.000000209 332.22499999999974 AuxInfo=1/0/N:23,25,26,24,15,16,11,12,13,14,21,22,17,7,8,9,10,19,20,18,6,5,1,3,4,2/E:(2,3)(11,12)(18,19)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:46OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s1s8;s7;s8;s9;s10s13;s11;s12s15;s6;s2;s3s18;s4s18;s17s19;s17s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000232958 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:23,25,26,24,15,16,11,12,13,14,21,22,17,7,8,9,10,19,20,18,6,5,1,3,4,2/E:(2,3)(11,12)(18,19)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:46OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s1s8;s7;s8;s9;s10s13;s11;s12s15;s6;s2;s3s18;s4s18;s17s19;s17s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10695.inp" -scrdir="/scratch/" chk=000232958-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 000232958 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000039 0.108576 0.025503 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.490977e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2130.7677031615 300 704 300 93 93 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 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4.868810 8.547268 6.422970 8.682380 2.844877 4.156228 1.432133 2.473347 2.523856 3.787752 0.000000 2.781848 11.177163 9.224628 10.888562 4.930096 6.079316 2.488388 1.431637 3.809661 2.508140 2.839582 0.000000 3.750051 8.438039 7.482271 7.299483 2.501630 2.768896 2.472001 2.855285 1.409162 2.443433 3.795410 4.286909 0.000000 2.475958 9.852381 8.823331 8.649723 3.789377 4.182962 2.863176 2.479803 2.463028 1.406860 4.294995 3.792647 1.414867 0.000000 5.047412 9.735744 7.413335 10.038890 4.242682 5.553851 2.460038 2.837850 3.798425 4.281295 1.397812 2.448970 4.931815 5.134427 0.000000 4.178861 10.996496 8.777309 11.070272 5.117033 6.386016 2.855569 2.454382 4.307046 3.781268 2.454612 1.397018 5.133329 4.934184 1.429268 0.000000 7.786629 4.249964 3.711558 3.727172 2.307979 1.429326 4.749381 6.059491 3.604799 6.394940 4.958955 7.237198 4.197257 5.611085 6.324152 7.349048 0.000000 10.610884 1.412324 2.486148 2.472529 5.015170 4.264099 7.394202 8.776730 6.392452 9.216208 7.283157 9.845203 7.029199 8.443801 8.526519 9.737463 2.838638 0.000000 9.858725 2.454396 1.406541 3.767186 4.195233 3.792897 6.419385 7.846963 5.616492 8.467053 6.113190 8.796743 6.489119 7.878323 7.282682 8.555685 2.450651 1.430404 0.000000 10.075437 2.475801 3.767812 1.415986 4.750186 3.706622 7.191518 8.479370 5.996246 8.702805 7.356782 9.679723 6.365818 7.763021 8.693345 9.773805 2.445459 1.425343 2.461942 0.000000 8.453961 3.740343 2.400732 4.246917 2.791811 2.529477 5.032042 6.451935 4.213532 7.063073 4.827868 7.439412 5.134700 6.507752 6.072558 7.281752 1.421962 2.458648 1.406070 2.831424 0.000000 8.706731 3.755798 4.241027 2.423142 3.574351 2.402079 5.987397 7.209047 4.709737 7.345241 6.330706 8.466258 4.979721 6.369052 7.709179 8.681595 1.419178 2.458555 2.837273 1.405565 2.460389 0.000000 1.466787 12.729186 11.588466 11.460100 6.557157 7.058965 4.941447 3.748324 5.151420 2.455896 6.200748 4.247931 4.293009 2.878486 6.488961 5.644893 8.486154 11.320676 10.715078 10.627222 9.327730 9.227629 0.000000 12.673654 1.486364 3.861750 3.103643 7.182437 6.381244 9.537949 10.900675 8.521734 11.293350 9.411372 11.967868 9.065425 10.461154 10.615813 11.842181 5.018618 2.433292 3.492789 3.099337 4.662469 4.372381 13.317009 0.000000 11.743013 2.967767 1.479764 5.425814 6.200267 6.053634 8.110244 9.551246 7.589833 10.381893 7.453680 10.276413 8.633665 9.975040 8.362952 9.754278 4.799792 3.087449 2.461673 4.437725 3.575028 5.142753 12.734441 4.138820 0.000000 12.010807 3.106361 5.449349 1.481274 6.930736 5.821670 9.330639 10.566130 8.093653 10.676011 9.538456 11.796566 8.296838 9.636660 10.864854 11.930388 4.705268 3.099454 4.416607 2.438934 5.070651 3.494530 12.428146 3.559624 5.529459 0.000000 5.835900 7.566697 5.351399 7.927186 2.461860 3.723294 2.169858 3.454559 2.727612 4.653143 1.092887 3.932356 4.127445 4.916276 2.177096 3.454660 4.250286 6.349759 5.116887 6.558328 3.897500 5.660212 7.103765 8.466066 6.369143 8.746997 0.000000 2.410003 12.209405 10.306701 11.801275 5.895844 6.979207 3.470140 2.177069 4.675491 2.720633 3.932715 1.093231 4.906831 4.121941 3.448884 2.173576 8.200599 10.862513 9.848945 10.633126 8.479120 9.379522 3.789872 12.977569 11.364034 12.719548 5.025407 0.000000 4.653030 7.944336 7.360638 6.506780 2.729655 2.447769 3.454565 3.949544 2.152356 3.438156 4.671667 5.381137 1.094344 2.184806 5.899280 6.198728 3.807922 6.553636 6.226802 5.715422 4.967791 4.311514 4.954570 8.498055 8.497073 7.522481 4.817088 5.986632 0.000000 2.758370 10.433972 9.639106 8.964540 4.667710 4.833216 3.956642 3.475684 3.442564 2.180062 5.388560 4.684689 2.169511 1.093622 6.204783 5.912989 6.246276 9.036607 8.608149 8.218639 7.278319 6.814460 2.561294 10.972986 10.789787 9.950854 5.990747 4.832607 2.504350 0.000000 6.114149 9.804399 7.285509 10.411110 4.883110 6.183526 3.452038 3.933576 4.684391 5.377050 2.163442 3.436210 5.909747 6.204956 1.095758 2.188931 6.759354 8.689507 7.361695 9.026065 6.282556 8.170968 7.564687 10.716540 8.135651 11.181938 2.512966 4.350263 6.825943 7.282516 0.000000 4.823762 11.921032 9.588445 12.111179 6.183523 7.463654 3.950999 3.448931 5.402529 4.669695 3.441559 2.164750 6.203070 5.910719 2.190813 1.095490 8.386639 10.696481 9.469293 10.796484 8.238856 9.736229 6.259677 12.778794 10.514069 12.951975 4.356164 2.510848 7.276584 6.840442 2.515379 0.000000 8.007744 4.617720 2.609387 5.339455 2.523718 2.799985 4.404914 5.848676 3.872734 6.645733 3.961313 6.693765 5.016253 6.300229 5.120262 6.394538 2.185319 3.447804 2.166733 3.924036 1.092615 3.450839 9.013412 5.542412 3.797466 6.134413 2.955345 7.763085 5.085090 7.183345 5.248126 7.304752 0.000000 8.470540 4.642375 5.333934 2.645067 3.894253 2.591201 6.164209 7.243409 4.775588 7.163653 6.732866 8.582424 4.728838 6.041351 8.129425 8.965639 2.180853 3.449528 3.930455 2.171392 3.450214 1.093208 8.826366 5.112718 6.212815 3.705396 6.206235 9.416161 3.880828 6.324440 8.706236 10.046472 4.353673 0.000000 2.131745 12.553795 11.536634 11.194593 6.557621 6.947843 5.173154 4.122180 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1.812860 1.813951 0.000000 12.281590 3.833936 2.059454 6.439082 6.859883 6.859206 8.587664 10.015383 8.213596 10.946700 7.783792 10.622787 9.342119 10.645988 8.556261 9.976180 5.670140 4.067519 3.337501 5.452235 4.347998 6.124966 13.345341 4.803797 1.100636 6.567730 6.691859 11.715956 9.290178 11.510801 8.198313 10.654711 4.363493 7.209303 13.375020 13.350981 14.273340 4.696151 4.965971 5.786271 0.000000 12.450325 2.260955 2.138192 4.943569 6.821701 6.479755 8.892364 10.335306 8.236355 11.069947 8.348402 11.145700 9.169571 10.548739 9.330061 10.701263 5.123017 2.847758 2.764940 4.199791 4.080950 5.165341 13.364195 3.401445 1.102443 4.890935 7.276718 12.225487 8.911361 11.294515 9.160098 11.499499 4.536895 6.190831 13.334818 13.260456 14.359374 3.651313 3.516160 4.318441 1.812602 0.000000 11.455344 3.543046 2.130214 5.638127 6.029534 5.937918 7.850982 9.269570 7.373692 10.112097 7.185824 9.970115 8.428333 9.739769 8.069965 9.443682 4.781273 3.448705 2.773742 4.621499 3.628133 5.185846 12.457231 4.893020 1.107228 5.591686 6.126067 11.048379 8.330704 10.564754 7.845730 10.192694 3.782722 6.210405 12.563102 12.334689 13.404382 5.076788 5.210508 5.664467 1.806136 1.813228 0.000000 12.560214 2.433147 4.943813 2.142411 7.247109 6.257857 9.650273 10.955196 8.507252 11.197949 9.697126 12.114657 8.871849 10.247281 10.972685 12.123438 5.000382 2.842515 4.143305 2.728133 5.054983 3.985903 13.080454 3.042483 4.795552 1.104933 8.822575 13.083277 8.185371 10.652120 11.183598 13.108091 6.069617 4.441365 12.932830 12.736289 14.161986 4.063954 3.308477 2.813495 5.786723 4.030813 4.909530 0.000000 11.577402 3.775259 5.715524 2.130930 6.677151 5.587875 8.994837 10.186615 7.768675 10.267623 9.246051 11.414274 7.934728 9.236027 10.561929 11.581955 4.608501 3.508150 4.623590 2.743704 5.079736 3.470008 11.977047 4.495161 5.750739 1.106499 8.504233 12.313181 7.176112 9.536773 10.911943 12.601296 6.094964 3.571390 11.874217 11.517746 13.054627 5.374965 4.990231 4.054178 6.831677 5.240322 5.600339 1.810886 0.000000 12.752811 3.901398 6.440307 2.066368 7.840392 6.668828 10.234298 11.426871 8.945598 11.443849 10.516881 12.696728 9.030732 10.333908 11.861930 12.892615 5.625873 4.058486 5.428730 3.331600 6.081076 4.320045 13.076580 4.019176 6.506957 1.100652 9.755091 13.591671 8.180868 10.557999 12.212837 13.929222 7.159505 4.340706 12.843760 12.663467 14.171140 4.981635 4.338216 3.293087 7.511718 5.784354 6.622400 1.812259 1.806658 0.000000 C20H20N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:23,25,26,24,15,16,11,12,13,14,21,22,17,7,8,9,10,19,20,18,6,5,1,3,4,2/E:(2,3)(11,12)(18,19)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2/rA:46OOOON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s1s8;s7;s8;s9;s10s13;s11;s12s15;s6;s2;s3s18;s4s18;s17s19;s17s20;s1;s2;s3;s4;s11;s12;s13;s14;s15;s16;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4323015 0.0769607 0.0666193 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= 19306 NPrTT= 99396 LenC2= 14650 LenP2D= 44923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.38D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 280 280 280 280 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1182.61912141816 -1182.72093111843 -0.101809700263 -1182.86098384670 -0.140052728275 -1182.87455945673 -0.013575610024 -1182.89823878584 -0.023679329118 -1182.90939996701 -0.011161181167 -1182.90991901783 -0.000519050822 -1182.91004925689 -0.000130239055 -1182.91009677510 -0.000047518216 -1182.91009997817 -0.000003203063 -1182.91011222921 -0.000012251046 -1182.91010422488 0.000008004334 -1182.91011329375 -0.000009068874 -1182.91011373705 -0.000000443300 -1182.91011374303 -0.000000005977 -1182.91011374344 -0.000000000407 -1182.91011374359 -0.000000000151 -1182.91011374365 -0.000000000063 -1182.91011374 18 1.177276811996e+03 -7.022086843812e+03 2.531132214911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523332 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= 630000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 3.04D+03 4.91D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 9.45D+02 3.90D+00. 138 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 3.52D+00 1.47D-01. 138 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 1.95D-03 3.01D-03. 103 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 2.73D-07 3.70D-05. 17 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 2.80D-11 4.30D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 6.53D-15 7.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 674 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 584.944 1.180 291.872 1.474 -1.691 121.594 1177.502 10.836 607.352 0.956 -5.720 189.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5994.900S 2017-12-15T04:09:50.000+01:00 -18.80780 -18.78958 -18.78225 -18.77693 -14.02731 -14.02577 -9.97648 -9.96508 -9.96475 -9.96349 -9.96126 -9.94374 -9.94148 -9.93369 -9.93333 -9.92913 -9.91902 -9.91877 -9.91342 -9.90996 -9.90432 -9.90423 -9.90390 -9.90264 -9.90009 -9.89828 -0.98383 -0.97156 -0.95221 -0.94245 -0.92943 -0.79937 -0.77941 -0.74850 -0.72819 -0.69355 -0.68695 -0.67874 -0.66035 -0.65574 -0.63977 -0.61920 -0.61640 -0.59576 -0.56229 -0.56149 -0.54281 -0.53247 -0.50285 -0.48106 -0.47494 -0.46610 -0.45975 -0.45563 -0.44322 -0.42974 -0.42451 -0.41931 -0.41702 -0.41278 -0.40363 -0.39512 -0.39182 -0.38666 -0.38497 -0.38220 -0.37502 -0.37429 -0.37230 -0.37007 -0.36383 -0.35353 -0.35083 -0.33850 -0.32750 -0.31543 -0.30878 -0.30717 -0.30446 -0.29936 -0.29391 -0.29046 -0.28421 -0.26811 -0.25377 -0.24032 -0.23029 -0.22444 -0.22303 -0.20708 -0.19633 -0.17746 -0.17009 -0.10957 -0.05711 -0.04216 -0.03187 -0.01573 0.01559 0.02504 0.03258 0.05220 0.05507 0.06028 0.08257 0.09018 0.10180 0.10792 0.11444 0.11995 0.12336 0.13310 0.13589 0.13698 0.14763 0.14987 0.14994 0.15518 0.15796 0.15996 0.16000 0.16481 0.16979 0.17233 0.17675 0.17820 0.18540 0.18812 0.19238 0.19877 0.20657 0.21098 0.21491 0.21641 0.22159 0.22430 0.23071 0.23329 0.23811 0.24896 0.25286 0.25775 0.26614 0.26663 0.27183 0.27450 0.28015 0.29412 0.29694 0.29895 0.30205 0.30399 0.30609 0.30976 0.31415 0.32161 0.32591 0.32719 0.33215 0.33721 0.34584 0.34991 0.35428 0.35763 0.35952 0.36478 0.36748 0.37471 0.37538 0.39065 0.39446 0.39831 0.40186 0.40684 0.40985 0.41980 0.41997 0.42271 0.42616 0.43151 0.43331 0.43964 0.44116 0.45368 0.45795 0.46176 0.46663 0.48447 0.49198 0.49949 0.50924 0.52932 0.53982 0.56161 0.56806 0.57086 0.57252 0.59009 0.59467 0.60232 0.60933 0.61950 0.62819 0.63381 0.64457 0.64964 0.65685 0.66349 0.68247 0.70264 0.71881 0.72870 0.74325 0.75015 0.78107 0.78948 0.79358 0.79818 0.80635 0.81943 0.83106 0.85926 0.86456 0.87348 0.88266 0.89119 0.90578 0.91340 0.92551 0.93680 0.94356 0.95862 0.96490 0.98421 0.98849 0.99787 1.00203 1.01137 1.02418 1.03259 1.03844 1.05674 1.06348 1.06669 1.09002 1.09835 1.10274 1.11797 1.12614 1.12887 1.14121 1.14267 1.15352 1.16351 1.16967 1.17333 1.17697 1.18703 1.20425 1.20863 1.22865 1.27114 1.28531 1.31765 1.35268 1.41275 1.43742 1.49064 1.50928 1.58169 1.71094 1.75450 1.77400 1.79162 22.25396 22.27362 22.48117 22.50279 22.51382 22.52969 22.53276 22.56884 22.58167 22.58258 22.59022 22.61405 22.65226 22.66732 22.69865 22.71444 22.71942 22.76769 22.78773 22.80116 31.49803 31.61802 41.54011 41.54703 41.55897 41.57551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 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 H H H H -0.257031 -0.307453 -0.288148 -0.308403 -0.098286 -0.123624 0.271345 0.239968 -0.047081 0.160971 -0.386829 -0.387890 -0.320696 -0.361882 -0.234728 -0.231120 0.234522 0.044932 0.293741 0.315898 -0.461375 -0.550507 -0.532121 -0.523718 -0.524701 -0.526619 0.276565 0.271490 0.273660 0.241605 0.228207 0.228406 0.288698 0.272154 0.227397 0.227256 0.247051 0.234458 0.227561 0.258105 0.229566 0.260308 0.214740 0.249211 0.224150 0.230246 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 -0.257031 -0.307453 -0.288148 -0.308403 -0.098286 -0.123624 0.271345 0.239968 -0.047081 0.160971 -0.110264 -0.116400 -0.047037 -0.120277 -0.006521 -0.002714 0.234522 0.044932 0.293741 0.315898 -0.172678 -0.278353 0.169583 0.196406 0.179913 0.176989 0.00000 6.89251441e-02 -7.82892842e-01 -4.24824730e-01 5.84943810e+02 1.17977206e+00 2.91872455e+02 1.47430634e+00 -1.69088636e+00 1.21593538e+02 -7.9354 -1.7241 -0.0004 0.0005 0.0006 3.8660 11.6686 29.4093 38.1024 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0234 29.3657 38.0334 60.1363 63.8390 80.5739 87.7595 94.0707 102.5644 130.5851 137.0613 140.7707 153.2185 157.4928 160.4545 177.2020 179.5756 205.3181 216.0325 226.7272 241.0318 246.5571 267.3279 301.8347 320.5028 325.5766 362.7283 388.8804 397.5415 420.7667 432.0910 457.9681 477.1069 477.7972 487.0832 522.1017 551.7920 586.9114 609.8261 614.1775 635.7546 649.6743 656.1471 672.9055 696.9619 723.4826 769.4334 779.3289 785.3808 813.8649 833.5104 836.0534 866.9389 893.9546 900.5129 912.2484 921.7012 937.9754 940.9657 970.5002 983.1281 1000.5128 1006.4782 1017.9966 1032.6287 1039.1877 1073.2853 1097.5170 1109.2282 1111.4732 1112.0415 1114.3344 1144.7739 1145.6436 1150.4411 1154.2210 1158.0726 1169.2482 1174.2214 1185.6609 1187.6430 1215.1930 1242.4476 1268.7058 1293.5199 1334.9194 1356.6558 1373.5180 1382.1760 1402.3194 1411.5130 1423.8961 1432.7853 1433.3719 1435.6588 1438.6954 1446.6493 1455.2939 1457.2300 1458.4095 1460.8265 1468.4360 1472.5182 1476.5798 1483.0879 1485.4207 1517.7562 1556.2019 1568.5543 1582.0191 1592.2909 1627.7034 2968.9161 2972.1893 2973.5551 2981.3882 3061.1665 3069.5267 3079.5005 3083.3339 3120.4253 3124.6067 3124.9789 3129.9514 3131.1124 3149.1960 3151.5958 3170.0288 3173.5064 3177.9857 3178.7111 3183.9296 4.6813 4.7278 5.1466 3.4875 2.6013 3.0842 3.2788 2.9094 3.5776 2.0772 3.3691 2.6799 2.1370 1.1581 1.4129 3.5442 4.4294 3.2030 4.5896 1.6218 3.3583 3.4652 5.1810 6.5013 4.1547 4.6444 5.2599 5.3414 6.9204 4.0054 4.9445 6.3323 5.5982 4.0906 5.9388 6.2829 7.0957 5.1180 4.4403 3.3450 5.8350 3.6023 4.9130 3.7197 5.7263 5.7219 4.4420 5.6655 1.3554 3.1205 2.6532 2.1248 5.9688 1.5356 1.6656 1.6920 6.6242 9.1154 7.0649 1.3922 1.3642 3.9846 1.3319 3.1152 3.3838 3.3882 3.6276 2.8360 1.2426 1.2559 1.2599 1.2478 1.4738 1.3807 1.4300 1.4830 1.4585 1.2719 2.1697 1.4036 1.4472 2.1856 3.2193 1.9193 5.5742 9.5923 6.7213 6.1464 2.2214 2.2483 1.5587 8.7795 1.5767 1.4236 1.6072 1.7728 1.6886 2.0032 1.0649 1.1112 1.1446 1.0527 1.0853 1.0562 1.0549 1.0540 4.2236 8.0883 6.1403 7.2608 7.2177 6.9015 1.0324 1.0311 1.0332 1.0294 1.1043 1.1038 1.0994 1.1054 1.1027 1.1037 1.1040 1.0864 1.1002 1.0917 1.0872 1.0950 1.0940 1.0923 1.0976 1.0911 0.0002 0.0024 0.0044 0.0074 0.0062 0.0118 0.0149 0.0152 0.0222 0.0209 0.0373 0.0313 0.0296 0.0169 0.0214 0.0656 0.0842 0.0796 0.1262 0.0491 0.1150 0.1241 0.2181 0.3490 0.2514 0.2901 0.4077 0.4759 0.6444 0.4178 0.5439 0.7825 0.7508 0.5502 0.8302 1.0091 1.2729 1.0387 0.9729 0.7434 1.3895 0.8958 1.2462 0.9923 1.6389 1.7646 1.5494 2.0274 0.4926 1.2178 1.0860 0.8750 2.6431 0.7230 0.7958 0.8296 3.3156 4.7251 3.6856 0.7726 0.7769 2.3501 0.7949 1.9021 2.1259 2.1558 2.4621 2.0127 0.9008 0.9141 0.9179 0.9129 1.1379 1.0677 1.1151 1.1641 1.1525 1.0245 1.7625 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