Gaussian 09 GINC-KIMIK2031 CBGUSER 000278845 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 324.2541999999998 0 1 AuxInfo=1/0/N:20,21,23,25,22,17,15,16,18,26,24,19,11,12,13,14,7,8,9,10,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2,25.2,26.2/rA:38N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s2s4s9;s7;s3;s4s12;s5s8;s12;s13;s11;s14;s6s11;s15;s16s20;s17;s18;s5;s23s24;s6s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15129.inp" -scrdir="/scratch/" chk=000278845.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 000278845 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 7 9 8 10 9 12 10 13 14 24 19 26 8 11 14 10 17 19 13 15 16 18 20 27 21 28 22 29 23 30 31 21 32 33 26 34 25 35 25 36 37 38 1.3173 1.4091 1.3158 1.4096 1.3592 1.3589 1.3591 1.3586 1.3627 1.3561 1.3551 1.3599 1.4849 1.4774 1.491 1.4603 1.4023 1.4131 1.4523 1.447 1.4471 1.4054 1.3609 1.0932 1.3608 1.0931 1.3971 1.0909 1.3992 1.0889 1.1007 1.4421 1.0915 1.0915 1.404 1.0874 1.3965 1.0907 1.4067 1.0977 1.0879 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 14 19 1 1 8 2 2 7 1 1 3 2 2 4 7 7 17 3 3 13 4 4 12 5 5 8 12 12 20 13 13 21 11 11 22 14 14 23 6 6 11 15 15 21 16 16 20 17 17 26 18 18 25 5 5 25 23 23 24 6 6 22 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 24 24 24 25 25 25 26 26 26 9 10 12 13 24 26 8 11 11 7 14 14 3 10 10 4 9 9 17 19 19 13 15 15 12 16 16 8 18 18 20 27 27 21 28 28 22 29 29 23 30 30 11 31 31 21 32 32 20 33 33 26 34 34 25 35 35 25 36 36 24 37 37 22 38 38 118.1446 117.815 116.962 116.9069 117.8241 118.3898 121.4859 117.58 120.9137 122.2692 116.6728 121.0507 118.4702 120.1752 121.3535 118.3981 120.096 121.5058 120.3057 120.7921 118.8774 121.645 119.4055 118.9495 121.6255 119.4193 118.9553 116.0661 123.1049 120.8243 119.816 117.4951 122.6889 119.8152 117.5 122.6847 119.0595 120.3605 120.5784 118.1286 120.6877 121.1741 122.1565 116.547 121.2943 121.2372 120.9418 117.8209 121.2268 120.9514 117.8218 118.7651 120.6658 120.5667 119.5581 120.0308 120.4106 122.6336 115.854 121.5123 118.7489 120.9223 120.3286 122.7385 115.876 121.385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 12 12 9 9 13 13 10 10 24 24 14 14 26 26 19 19 1 1 11 11 1 1 8 8 2 2 7 7 1 1 3 3 7 7 19 19 7 7 17 17 3 3 15 15 3 3 13 13 4 4 12 12 5 5 8 8 12 12 27 27 13 13 28 28 11 11 29 29 14 14 30 30 15 15 32 32 17 17 34 34 18 18 35 35 5 5 36 36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 7 7 9 9 8 8 10 10 9 9 12 12 10 10 13 13 14 14 24 24 19 19 26 26 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 17 17 17 17 19 19 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 26 26 26 26 25 25 25 25 25 25 25 25 8 11 3 10 7 14 4 9 1 10 13 15 2 9 12 16 8 18 25 36 11 31 22 38 2 14 2 14 17 19 17 19 5 18 5 18 2 4 2 4 22 29 22 29 6 31 6 31 4 16 4 16 20 27 20 27 21 28 21 28 23 30 23 30 21 32 21 32 20 33 20 33 26 34 26 34 25 35 25 35 16 33 16 33 6 38 6 38 24 37 24 37 23 37 23 37 0.5942 178.9654 179.2291 -1.1442 -1.0645 179.9062 -179.5254 0.4817 179.6863 0.0642 -0.2492 179.8089 179.6387 -0.3685 0.1841 -179.7918 179.5863 0.3718 0.0121 179.9489 0.449 179.9118 0.2589 179.9969 0.5546 179.5421 -177.7626 1.2249 -68.5278 109.6376 109.8532 -71.9814 -116.3106 62.9231 64.6474 -116.1188 0.6348 -179.3579 -179.7495 0.2578 179.5338 -0.0087 1.3336 -178.2089 -179.4447 1.1176 -1.2535 179.3088 0.1331 -179.8909 -179.9247 0.0513 179.9146 -0.1555 -0.0289 179.901 179.9324 0.0316 -0.0441 -179.945 -0.4677 178.417 -179.6461 -0.7613 -0.0017 179.9546 -179.9278 0.0284 0.0139 -179.9353 179.9094 -0.0398 -0.6729 179.8915 178.8686 -0.5671 0.1761 179.9149 -178.703 1.0358 0.0097 179.9604 -179.9479 0.0028 -0.1408 -179.8647 179.2954 -0.4284 0.1766 179.9966 -179.5612 0.2588 -0.2824 179.8964 179.7843 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13426 LenP2D= 42571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.84D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00504 0.00575 0.01424 0.01543 0.01569 0.01586 0.01667 0.01795 0.01827 0.01850 0.01883 0.01928 0.01966 0.02032 0.02048 0.02057 0.02062 0.02067 0.02072 0.02085 0.02091 0.02098 0.02108 0.02117 0.02173 0.02180 0.02208 0.02232 0.02261 0.02330 0.02511 0.02957 0.03041 0.03340 0.03745 0.13633 0.15452 0.15794 0.15928 0.16000 0.16000 0.16001 0.16005 0.16012 0.16057 0.16080 0.16202 0.19148 0.21016 0.22002 0.22057 0.22114 0.22358 0.22622 0.22767 0.23704 0.24270 0.24415 0.24556 0.24938 0.24988 0.24996 0.25011 0.25148 0.26932 0.29296 0.32549 0.33771 0.33842 0.33967 0.34072 0.34442 0.34458 0.34641 0.34656 0.34717 0.34747 0.34864 0.35077 0.35181 0.35392 0.36053 0.36363 0.36992 0.37307 0.38923 0.40574 0.41033 0.42375 0.43106 0.43345 0.43755 0.44608 0.44866 0.45487 0.46254 0.48654 0.49647 0.50565 0.50770 0.51754 0.51970 0.52763 0.52915 0.53214 0.55046 0.59561 0.60725 RFO step: Lambda=-7.39706004D-08. 1 2 0.00100115 0.00000054 0.00000031 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.54565 2.62010 2.54011 2.62091 2.57777 2.59430 2.57667 2.59443 2.59156 2.57162 2.57154 2.58452 2.79429 2.80208 2.81910 2.76891 2.68054 2.68910 2.77582 2.71371 2.71374 2.68169 2.63092 2.06729 2.63086 2.06736 2.66259 2.06734 2.66514 2.06564 2.07077 2.72199 2.06976 2.06973 2.67224 2.06794 2.67312 2.06891 2.67489 2.07041 2.06821 2.07096 2.07024 2.06626 2.02657 2.02569 2.05534 2.05013 2.09707 2.02248 2.16179 2.11230 2.01990 2.14878 2.05796 2.09582 2.12793 2.05835 2.09107 2.13215 2.09611 2.12999 2.05347 2.12585 2.07846 2.07870 2.12402 2.07916 2.07983 2.03882 2.14346 2.09960 2.09513 2.05359 2.13442 2.09490 2.05369 2.13457 2.08063 2.07768 2.12488 2.07047 2.07880 2.13384 2.15981 2.01407 2.10913 2.10915 2.09397 2.08006 2.10849 2.09436 2.08033 2.07323 2.11237 2.09758 2.07683 2.10104 2.10531 2.15117 2.02166 2.11035 2.06879 2.11743 2.09696 2.14804 2.02121 2.11392 0.11875 -2.95996 -3.09728 0.10137 0.12121 -2.95123 -3.10095 0.10018 -3.02715 0.05628 0.01913 3.14072 -3.02599 0.05457 0.02099 -3.14102 -3.09922 -0.01235 -0.01015 3.13293 0.00412 -3.11708 0.02918 -3.11637 -0.24275 2.82446 2.83070 -0.38527 -0.58279 2.46526 2.62429 -0.61085 2.57858 -0.50975 -0.49226 2.70260 -0.22087 2.98286 2.98012 -0.09934 3.09400 -0.04607 0.04193 -3.09815 -3.08971 0.03043 -0.03949 3.08065 -0.06155 3.10047 3.10005 -0.02112 -3.10777 0.02454 0.01437 -3.13651 -3.10735 0.02523 0.01435 -3.13626 0.02504 -3.10375 3.11007 -0.01872 -0.00077 3.13786 -3.13263 0.00599 -0.00074 3.13783 -3.13288 0.00568 -0.01197 3.12674 3.12806 -0.01641 -0.01514 3.12885 3.11323 -0.02597 -0.00636 3.13823 3.13817 -0.00042 -0.02530 3.12046 3.11914 -0.01828 -0.00551 3.13973 3.13368 -0.00427 0.01907 -3.12613 -3.12408 0.01391 -0.00004 -0.00004 -0.00002 0.00000 -0.00002 0.00000 -0.00005 0.00002 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00001 0.00004 0.00004 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00005 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 0.00000 -0.00004 -0.00004 0.00000 -0.00007 0.00001 0.00011 -0.00001 -0.00006 -0.00001 0.00005 -0.00011 -0.00006 0.00012 0.00003 -0.00005 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00010 0.00006 -0.00001 -0.00001 -0.00003 0.00002 -0.00011 0.00006 0.00004 -0.00007 -0.00004 0.00009 0.00010 -0.00008 -0.00002 0.00009 -0.00010 0.00000 -0.00003 0.00008 -0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00006 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-0.00011 -0.00002 -0.00013 0.00001 0.00006 -0.00003 0.00002 0.00005 0.00000 0.00012 0.00007 -0.00003 -0.00008 -0.00002 0.00001 0.00000 0.00000 -0.00005 0.00004 0.00003 -0.00002 0.00001 -0.00005 0.00007 0.00001 0.00005 0.00006 0.00012 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00000 0.00007 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00013 0.00006 0.00005 0.00005 -0.00001 0.00004 -0.00008 0.00006 0.00002 0.00000 -0.00006 0.00006 0.00006 -0.00003 -0.00003 0.00005 -0.00003 -0.00002 -0.00014 0.00018 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00002 0.00005 0.00000 -0.00007 0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00006 0.00003 -0.00013 0.00010 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00004 0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00008 -0.00018 -0.00006 -0.00010 -0.00007 -0.00009 -0.00009 -0.00011 -0.00014 -0.00010 0.00001 -0.00016 -0.00009 -0.00006 -0.00002 -0.00017 0.00009 -0.00021 0.00021 0.00018 -0.00018 0.00007 0.00034 0.00001 0.00018 0.00020 0.00029 0.00031 0.00038 0.00053 0.00028 0.00043 -0.00034 -0.00005 -0.00036 -0.00007 0.00021 0.00018 0.00016 0.00013 0.00007 0.00024 -0.00009 0.00008 -0.00009 -0.00034 0.00006 -0.00020 0.00005 0.00020 0.00022 0.00037 -0.00011 0.00003 -0.00028 -0.00014 -0.00006 -0.00002 -0.00021 -0.00017 0.00011 0.00017 -0.00020 -0.00014 0.00001 0.00014 -0.00013 0.00000 -0.00005 0.00011 -0.00009 0.00007 0.00024 0.00018 0.00007 0.00001 0.00001 -0.00005 -0.00005 -0.00011 0.00016 0.00000 0.00003 -0.00013 -0.00038 -0.00003 -0.00032 0.00003 -0.00002 -0.00008 0.00005 -0.00002 -0.00009 -0.00003 -0.00006 0.00000 -0.00006 -0.00017 -0.00002 -0.00003 -0.00005 0.00000 -0.00012 0.00005 0.00015 -0.00004 -0.00005 -0.00007 0.00012 -0.00010 -0.00002 0.00017 0.00015 -0.00009 -0.00003 -0.00001 -0.00004 -0.00006 0.00004 0.00000 0.00004 0.00000 -0.00006 0.00001 0.00002 0.00003 0.00005 -0.00001 0.00000 0.00000 0.00007 0.00000 -0.00003 0.00000 0.00005 0.00001 0.00000 0.00000 0.00023 0.00012 0.00004 0.00005 -0.00005 0.00006 -0.00018 0.00013 0.00006 -0.00006 -0.00010 0.00015 0.00015 -0.00011 -0.00005 0.00014 -0.00013 -0.00002 -0.00017 0.00026 -0.00007 0.00000 0.00004 -0.00003 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00003 0.00003 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00005 -0.00020 0.00016 0.00004 -0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00000 -0.00004 0.00004 -0.00004 0.00000 0.00004 -0.00004 -0.00001 0.00004 0.00000 -0.00002 0.00003 0.00006 -0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00002 0.00017 0.00015 0.00021 0.00026 0.00020 0.00035 -0.00004 0.00024 0.00011 0.00005 0.00014 -0.00004 0.00032 0.00004 0.00016 0.00007 0.00019 -0.00020 0.00014 0.00005 -0.00012 0.00011 0.00030 0.00007 -0.00042 -0.00059 -0.00039 -0.00056 0.00123 0.00153 0.00122 0.00152 -0.00022 0.00016 -0.00006 0.00032 -0.00048 -0.00020 -0.00043 -0.00015 0.00021 0.00036 -0.00010 0.00004 -0.00026 -0.00050 0.00003 -0.00021 -0.00026 -0.00017 -0.00008 0.00001 0.00016 0.00017 -0.00002 -0.00001 0.00009 0.00003 0.00000 -0.00006 0.00016 0.00016 -0.00024 -0.00024 0.00002 0.00008 0.00001 0.00007 0.00000 0.00008 0.00006 0.00013 0.00026 0.00022 0.00011 0.00007 -0.00006 -0.00007 -0.00005 -0.00007 -0.00001 -0.00009 -0.00007 -0.00015 -0.00037 -0.00014 -0.00033 -0.00010 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00005 0.00007 2.54559 2.61993 2.54009 2.62088 2.57773 2.59430 2.57656 2.59448 2.59171 2.57158 2.57149 2.58445 2.79441 2.80199 2.81908 2.76908 2.68069 2.68901 2.77579 2.71369 2.71370 2.68164 2.63097 2.06729 2.63090 2.06736 2.66253 2.06734 2.66517 2.06566 2.07082 2.72198 2.06976 2.06973 2.67231 2.06795 2.67309 2.06892 2.67494 2.07042 2.06822 2.07096 2.07047 2.06638 2.02661 2.02573 2.05529 2.05019 2.09688 2.02261 2.16184 2.11224 2.01980 2.14893 2.05812 2.09572 2.12788 2.05849 2.09094 2.13213 2.09594 2.13024 2.05340 2.12585 2.07850 2.07866 2.12399 2.07916 2.07986 2.03886 2.14344 2.09957 2.09516 2.05362 2.13437 2.09492 2.05369 2.13455 2.08068 2.07747 2.12503 2.07051 2.07880 2.13380 2.15983 2.01410 2.10906 2.10915 2.09393 2.08010 2.10845 2.09436 2.08037 2.07320 2.11236 2.09763 2.07682 2.10102 2.10534 2.15122 2.02163 2.11033 2.06877 2.11747 2.09695 2.14801 2.02123 2.11394 0.11892 -2.95981 -3.09707 0.10163 0.12142 -2.95088 -3.10099 0.10042 -3.02704 0.05633 0.01927 3.14068 -3.02567 0.05461 0.02114 -3.14096 -3.09904 -0.01256 -0.01001 3.13298 0.00400 -3.11697 0.02948 -3.11630 -0.24317 2.82388 2.83031 -0.38584 -0.58156 2.46679 2.62551 -0.60932 2.57836 -0.50959 -0.49232 2.70292 -0.22135 2.98266 2.97969 -0.09948 3.09421 -0.04572 0.04182 -3.09810 -3.08997 0.02992 -0.03946 3.08044 -0.06182 3.10029 3.09997 -0.02111 -3.10761 0.02471 0.01435 -3.13652 -3.10726 0.02526 0.01435 -3.13632 0.02521 -3.10359 3.10983 -0.01897 -0.00075 3.13794 -3.13262 0.00607 -0.00074 3.13790 -3.13282 0.00582 -0.01171 3.12697 3.12817 -0.01634 -0.01520 3.12878 3.11318 -0.02603 -0.00637 3.13815 3.13810 -0.00057 -0.02568 3.12032 3.11881 -0.01838 -0.00551 3.13971 3.13369 -0.00427 0.01903 -3.12615 -3.12402 0.01398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.004087 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.059222e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 24 25 26 7 9 8 10 9 12 10 13 14 24 19 26 8 11 14 10 17 19 13 15 16 18 20 27 21 28 22 29 23 30 31 21 32 33 26 34 25 35 25 36 37 38 1.3471 1.3865 1.3442 1.3869 1.3641 1.3728 1.3635 1.3729 1.3714 1.3608 1.3608 1.3677 1.4787 1.4828 1.4918 1.4652 1.4185 1.423 1.4689 1.436 1.436 1.4191 1.3922 1.094 1.3922 1.094 1.409 1.094 1.4103 1.0931 1.0958 1.4404 1.0953 1.0953 1.4141 1.0943 1.4146 1.0948 1.4155 1.0956 1.0945 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 14 19 1 1 8 2 2 7 1 1 3 2 2 4 7 7 17 3 3 13 4 4 12 5 5 8 12 12 20 13 13 21 11 11 22 14 14 23 6 6 11 15 15 21 16 16 20 17 17 26 18 18 25 5 5 25 23 23 24 6 6 22 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 24 24 24 25 25 25 26 26 26 9 10 12 13 24 26 8 11 11 7 14 14 3 10 10 4 9 9 17 19 19 13 15 15 12 16 16 8 18 18 20 27 27 21 28 28 22 29 29 23 30 30 11 31 31 21 32 32 20 33 33 26 34 34 25 35 35 25 36 36 24 37 37 22 38 38 118.6161 118.3877 116.1141 116.0632 117.7623 117.4638 120.153 115.8796 123.8612 121.026 115.7316 123.1161 117.9125 120.0818 121.9216 117.9349 119.8097 122.1634 120.0981 122.0392 117.6551 121.8024 119.0872 119.1007 121.6972 119.127 119.1656 116.8158 122.8113 120.2984 120.0422 117.6622 122.2933 120.0287 117.6676 122.3016 119.2115 119.042 121.7465 118.629 119.1067 122.2601 123.7478 115.3976 120.8441 120.8455 119.9757 119.1787 120.8074 119.9981 119.1943 118.7875 121.0296 120.1826 118.9934 120.3808 120.6257 123.2528 115.8327 120.9144 118.533 121.3199 120.1468 123.0738 115.807 121.1187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 9 9 7 7 10 10 8 8 12 12 9 9 13 13 10 10 24 24 14 14 26 26 19 19 1 1 11 11 1 1 8 8 2 2 7 7 1 1 3 3 7 7 19 19 7 7 17 17 3 3 15 15 3 3 13 13 4 4 12 12 5 5 8 8 12 12 27 27 13 13 28 28 11 11 29 29 14 14 30 30 15 15 32 32 17 17 34 34 18 18 35 35 5 5 36 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 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 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 7 7 9 9 8 8 10 10 9 9 12 12 10 10 13 13 14 14 24 24 19 19 26 26 8 8 8 8 11 11 11 11 14 14 14 14 10 10 10 10 17 17 17 17 19 19 19 19 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 26 26 26 26 25 25 25 25 25 25 25 8 11 3 10 7 14 4 9 1 10 13 15 2 9 12 16 8 18 25 36 11 31 22 38 2 14 2 14 17 19 17 19 5 18 5 18 2 4 2 4 22 29 22 29 6 31 6 31 4 16 4 16 20 27 20 27 21 28 21 28 23 30 23 30 21 32 21 32 20 33 20 33 26 34 26 34 25 35 25 35 16 33 16 33 6 38 6 38 24 37 24 37 23 37 23 6.804 -169.593 -177.4609 5.8078 6.945 -169.0931 -177.6712 5.7399 -173.4429 3.2246 1.0961 179.9499 -173.3766 3.1269 1.2025 -179.9674 -177.5725 -0.7077 -0.5814 179.5034 0.2361 -178.5955 1.6721 -178.555 -13.9085 161.8298 162.1872 -22.0745 -33.3911 141.249 150.3609 -34.9989 147.7418 -29.2063 -28.2045 154.8473 -12.6551 170.9051 170.7482 -5.6916 177.2733 -2.6397 2.4022 -177.5109 -177.0274 1.7432 -2.2623 176.5083 -3.5268 177.6436 177.6195 -1.21 -178.0618 1.406 0.8233 -179.7088 -178.038 1.4453 0.822 -179.6946 1.4348 -177.832 178.1939 -1.0728 -0.0443 179.7859 -179.4867 0.3435 -0.0423 179.7843 -179.501 0.3256 -0.6859 179.149 179.2248 -0.9403 -0.8676 179.2699 178.3748 -1.4877 -0.3646 179.8074 179.8039 -0.0241 -1.4498 178.7889 178.7138 -1.0474 -0.3158 179.8932 179.5464 -0.2446 1.0926 -179.1138 -178.9964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1.17437 0.81413 0.75667 0.49457 0.88727 0.82411 0.91834 0.02314 0.19790 0.09343 1.17441 0.81411 0.76061 0.50097 0.88323 0.81978 0.90934 0.03242 0.18966 0.10074 1.17442 0.81413 0.77091 0.49610 0.85006 0.80606 0.93013 0.16484 0.18019 0.17761 1.17438 0.81413 0.75789 0.50562 0.90645 0.82697 0.89017 0.15737 0.17121 -0.03502 1.17443 0.81416 0.76921 0.50061 0.91485 0.80509 0.86475 0.17566 0.18979 0.13786 0.51099 0.21507 0.51113 0.21554 0.51554 0.22613 0.51432 0.22531 0.50958 0.21074 0.51629 0.24099 0.51632 0.24102 0.51655 0.24805 0.51653 0.23866 0.51492 0.23426 0.51585 0.24516 0.51615 0.23987 0.7705 1.7879 -3.6598 4.1454 -106.5558 -148.5985 -145.8518 -9.9071 10.6575 3.2981 27.1129 -14.9298 -12.1831 -9.9071 10.6575 3.2981 198.4433 13.5128 -6.4142 -47.9427 46.0122 -34.3044 -10.9264 8.5632 -31.3666 -21.0756 -9120.0607 -2980.1260 -546.0493 -216.7078 197.7688 -39.0103 25.5301 137.0255 33.6424 -1951.2027 -2072.4594 -562.7257 109.1614 148.8388 -40.4214 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.2541999999998 AuxInfo=1/0/N:20,21,23,25,22,17,15,16,18,26,24,19,11,12,13,14,7,8,9,10,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2,25.2,26.2/rA:38N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s2s4s9;s7;s3;s4s12;s5s8;s12;s13;s11;s14;s6s11;s15;s16s20;s17;s18;s5;s23s24;s6s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.861963 0.000000 2.356669 3.716242 0.000000 3.719662 2.356818 2.914635 0.000000 4.222229 3.567722 6.221376 5.868142 0.000000 4.775919 5.735566 7.075694 7.683961 3.964835 0.000000 1.347100 2.458081 3.581860 4.129903 2.979396 3.807318 0.000000 2.449954 1.344167 4.118598 3.577313 2.439686 4.492369 1.478673 0.000000 1.386499 2.467994 1.364099 2.476531 4.930961 6.010830 2.350773 2.758562 0.000000 2.471012 1.386928 2.474147 1.363516 4.694695 6.392618 2.770206 2.345854 1.465244 0.000000 2.399395 3.811769 4.751142 5.581323 3.014619 2.455253 1.482799 2.613139 3.677260 4.231741 0.000000 3.587814 4.124319 1.372842 2.482300 7.117267 8.251917 4.672418 4.883952 2.322505 2.744036 5.958308 0.000000 4.127681 3.587550 2.483505 1.372915 6.971668 8.514638 4.894550 4.666310 2.747564 2.321431 6.307998 1.468902 0.000000 3.808775 2.402798 5.576581 4.754044 1.371395 4.389933 2.611948 1.491804 4.227474 3.680224 3.155885 6.304536 5.959767 0.000000 4.775617 5.557375 2.421503 3.769921 8.479182 9.446102 5.969057 6.294778 3.644930 4.178345 7.164243 1.436032 2.504325 7.719735 0.000000 5.560729 4.776305 3.771247 2.422074 8.243194 9.885284 6.305770 5.964223 4.181869 3.644330 7.723946 2.505173 1.436048 7.167111 2.867269 0.000000 2.869058 4.963772 5.037926 6.482747 3.991202 2.840511 2.514026 3.839491 4.252616 5.146819 1.418478 6.369533 6.996142 4.404668 7.398308 8.429471 0.000000 4.971060 2.858129 6.473202 5.022916 2.450236 5.325891 3.856949 2.524949 5.140440 4.244169 4.441511 6.981303 6.354304 1.419090 8.413238 7.381036 5.757031 0.000000 3.631652 4.376226 5.929893 6.344152 3.050443 1.360801 2.542125 3.147940 4.777737 5.054839 1.423011 7.045994 7.219433 3.211205 8.302388 8.583540 2.431216 4.231456 0.000000 6.010227 6.338115 3.691100 4.220924 9.497236 10.648175 7.121265 7.256193 4.772266 4.985777 8.387922 2.449960 2.848559 8.631448 1.392224 2.463143 8.719446 9.159498 9.461720 0.000000 6.340433 6.010164 4.221986 3.691365 9.393052 10.846189 7.265748 7.114909 4.988794 4.771013 8.633827 2.849701 2.449779 8.389179 2.463636 1.392191 9.177651 8.701415 9.586622 1.440416 0.000000 4.238145 6.221039 6.368690 7.829945 4.730876 2.445609 3.798781 5.019714 5.624454 6.492775 2.438870 7.709261 8.357255 5.339860 8.688386 9.785528 1.408981 6.621870 2.767258 10.023924 10.519485 0.000000 6.218293 4.238536 7.820470 6.368945 2.839394 5.794153 5.021354 3.806152 6.485808 5.624549 5.351526 8.348584 7.706810 2.433256 9.775038 8.687914 6.587177 1.410333 4.934429 10.511204 10.020706 7.268406 0.000000 5.582670 4.684445 7.556095 6.995021 1.360842 4.557054 4.327879 3.687732 6.262568 5.911206 4.199052 8.404086 8.163889 2.339067 9.774234 9.372737 5.080658 2.774313 3.934976 10.748678 10.568379 5.577219 2.432577 0.000000 6.482151 5.002987 8.305854 7.260015 2.442945 5.450895 5.217702 4.266903 6.975375 6.350038 5.254406 8.997009 8.536129 2.775994 10.405502 9.621553 6.300957 2.433924 4.809897 11.257163 10.902021 6.809836 1.414554 1.415492 0.000000 4.991896 6.501399 7.243554 8.316311 4.676163 1.367667 4.263883 5.239957 6.341727 6.985027 2.782259 8.523881 8.998439 5.288417 9.601941 10.408432 2.429779 6.393920 2.332155 10.886489 11.252386 1.414088 6.879134 5.305730 6.391846 0.000000 4.876054 6.167056 2.621617 4.646907 8.791853 9.475640 6.168806 6.721257 3.976878 4.815187 7.216427 2.172004 3.484229 8.165451 1.093961 3.960964 7.241197 8.996469 8.425094 2.182296 3.470454 8.462515 10.348122 10.114672 10.866912 9.478193 0.000000 6.171024 4.877924 4.648247 2.622581 8.384775 10.236403 6.733341 6.166150 4.818844 3.977071 8.171422 3.484903 2.172111 7.221545 3.960995 1.094000 9.011464 7.223506 8.909109 3.470181 2.182384 10.361145 8.465894 9.418504 9.506259 10.876974 5.054495 0.000000 2.602633 5.054899 4.464572 6.281000 4.507006 3.934149 2.713344 4.100033 3.901894 5.000508 2.171527 5.827319 6.619678 4.864732 6.737995 8.040862 1.093987 6.257517 3.424118 8.094325 8.671582 2.191824 7.169105 5.666340 6.918373 3.436909 6.483198 8.715756 0.000000 5.073832 2.568373 6.265826 4.420123 3.420218 5.950244 4.136724 2.723939 4.991121 3.875658 4.935567 6.589581 5.786894 2.172044 8.009197 6.689570 6.300433 1.093089 4.780663 8.631973 8.048039 7.251543 2.197635 3.865679 3.442538 7.057315 8.690351 6.428177 6.741692 0.000000 3.975976 4.004110 6.137347 6.051691 2.948048 2.081270 2.789625 2.899103 4.892841 4.860093 2.196522 7.105376 7.060511 2.767944 8.431682 8.352028 3.436584 3.492659 1.095805 9.487824 9.451949 3.861824 4.201178 3.725035 4.303190 3.303570 8.687183 8.552032 4.347141 3.955714 0.000000 6.927362 7.419715 4.577318 5.315674 10.521315 11.566104 8.094784 8.305195 5.752078 6.060345 9.311820 3.445478 3.943550 9.692154 2.159083 3.442876 9.545320 10.247434 10.416793 1.095268 2.193792 10.816640 11.597719 11.782788 12.323654 11.734135 2.524028 4.364738 8.861763 9.727133 10.488760 0.000000 7.422219 6.928057 5.316706 4.578021 10.357069 11.882040 8.315267 8.089397 6.063509 5.751285 9.695209 3.944672 3.445486 9.314208 3.443331 2.159281 10.266089 9.526730 10.613642 2.193951 1.095255 11.607184 10.815071 11.495163 11.754358 12.320455 4.364902 2.524512 9.766501 8.812028 10.432008 2.508632 0.000000 4.938342 7.141784 6.886107 8.624047 5.650700 3.423951 4.694448 5.977096 6.305310 7.305634 3.440623 8.253411 9.037335 6.334898 9.109874 10.459651 2.184568 7.649591 3.860845 10.479076 11.094166 1.094309 8.272998 6.450349 7.737608 2.180170 8.761665 11.105682 2.548747 8.293758 4.954737 11.199425 12.187452 0.000000 7.142343 4.929100 8.610003 6.873269 3.934216 6.690053 5.985154 4.699707 7.295413 6.296717 6.362653 9.019880 8.238487 3.433196 10.439863 9.094087 7.634474 2.179330 5.869639 11.073784 10.461067 8.298992 1.094822 3.433837 2.185746 7.838286 11.085444 8.747454 8.227313 2.547679 5.040634 12.165915 11.181567 9.317926 0.000000 6.127159 5.602335 8.171802 7.884156 2.086054 4.676717 4.918446 4.525160 6.933351 6.746762 4.557689 9.106867 8.987766 3.312735 10.433322 10.234896 5.176919 3.869299 4.313384 11.469403 11.380224 5.475676 3.436261 1.095616 2.190319 5.210177 10.687410 10.340846 5.754968 4.959822 4.322404 12.474790 12.331670 6.227042 4.357554 0.000000 7.547088 6.078959 9.386728 8.307475 3.419937 6.144170 6.274808 5.360129 8.061818 7.430082 6.209987 10.073993 9.592337 3.869673 11.478450 10.646906 7.181504 3.437420 5.675310 12.317144 11.936930 7.561924 2.192784 2.181169 1.094451 7.052332 11.939539 10.491259 7.826492 4.370491 5.187873 13.383074 12.768884 8.445119 2.541212 2.528067 0.000000 6.068807 7.570311 8.290756 9.400656 5.557640 2.092017 5.358837 6.300574 7.422921 8.074360 3.877312 9.580371 10.077589 6.248365 10.626173 11.483936 3.433921 7.285040 3.305388 11.920870 12.313630 2.191456 7.642972 6.013434 7.057737 1.095907 10.460485 11.953435 4.363981 7.980477 4.167545 12.747170 13.381430 2.530711 8.563177 5.790703 7.601340 0.000000 0.3731020 0.1207897 0.0950660 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= 268 268 269 269 269 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 85660 LenC2= 13408 LenP2D= 42387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.02D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 268 268 268 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1096.08752897999 -1096.15995895956 -0.072429979574 -1096.21544499859 -0.055486039033 -1094.53412306630 1.681321932295 -1096.00966465642 -1.475541590123 -1095.08162431305 0.928040343373 -1096.31471361866 -1.233089305610 -1096.34052323396 -0.025809615301 -1096.34312091669 -0.002597682729 -1096.34354764257 -0.000426725887 -1096.34362015012 -0.000072507544 -1096.34363095072 -0.000010800601 -1096.34356980875 0.000061141968 -1096.34356729524 0.000002513506 -1096.34357081703 -0.000003521788 -1096.34357076931 0.000000047721 -1096.34357095503 -0.000000185721 -1096.34357096115 -0.000000006117 -1096.34357096147 -0.000000000318 -1096.34357096161 -0.000000000148 -1096.34357096159 0.000000000023 -1096.34357096 21 1.091798817389e+03 -6.605579074541e+03 2.389537667765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.03123754e-01 7.03409971e-01 -1.43988922e+00 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 7 7 7 7 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 0.028842559 -0.010328771 -0.002260095 0.027583134 0.008818674 -0.003705110 -0.008783613 -0.009861365 0.000346408 -0.009270955 0.009766995 -0.000106484 0.000783239 -0.002793931 0.003333753 -0.005992129 -0.002219010 0.008401482 -0.010062643 0.017410462 0.003137250 -0.012157882 -0.013272108 0.002512682 -0.008746638 0.001583368 0.000030144 -0.007671065 -0.000755678 0.000422495 0.003867001 0.004426057 0.003769349 0.010872076 -0.005153847 0.000062424 0.011466640 0.004946999 -0.000397627 0.001817067 -0.003593927 0.001446522 -0.026264178 -0.011863938 0.000646851 -0.026235813 0.012106220 -0.000173619 0.004950130 -0.000864780 -0.005686225 0.005870165 0.000551830 -0.002124377 -0.001049780 0.002559327 0.006010174 0.022097533 0.012121095 -0.000548019 0.021955999 -0.012434621 0.000206685 -0.005443519 -0.005875040 -0.004104806 -0.001349105 0.006568580 -0.010866483 -0.002723325 -0.000641180 0.006345187 -0.008019190 0.001528760 0.006576481 -0.005601541 -0.001693231 0.002107500 -0.000634432 -0.000518837 0.000004222 -0.000617737 0.000606348 -0.000009042 0.002184967 0.000436592 -0.001794817 0.002618082 -0.000484708 -0.001997709 -0.001040250 -0.002749205 -0.004982134 0.001669753 -0.002514725 0.000068976 0.001733213 0.002511747 -0.000093172 -0.002166400 -0.002812605 -0.003330166 -0.001026157 0.001718979 -0.002274112 0.000419676 0.000539894 -0.001368034 -0.003980712 0.001837406 0.000856123 0.000105833 0.000392172 -0.000462682 0.028842559 0.007936981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1096.35848360190 -1096.35849946503 -0.000015863136 -1096.35849932906 0.000000135971 -1096.35849959192 -0.000000262855 -1096.35849966423 -0.000000072313 -1096.35849967065 -0.000000006422 -1096.35849967089 -0.000000000231 -1096.35849967102 -0.000000000134 -1096.35849967103 -0.000000000012 -1096.35849967 9 1.091180294259e+03 -6.583428200121e+03 2.378908524953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769107. IVT= 264002 IEndB= 264002 NGot= 939524096 MDV= 120329410 LenX= 120329410 LenY= 120248313 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.031605 -14.028503 -14.027972 -14.027413 -14.015271 -14.002890 -9.993410 -9.992919 -9.982834 -9.982678 -9.969841 -9.969672 -9.965238 -9.951418 -9.943349 -9.941062 -9.938634 -9.934770 -9.934632 -9.934386 -9.933435 -9.929855 -9.928172 -9.927878 -9.925061 -9.920372 -0.944600 -0.897677 -0.883139 -0.877245 -0.868309 -0.833717 -0.791331 -0.752893 -0.745809 -0.730525 -0.710089 -0.698606 -0.696126 -0.653063 -0.630708 -0.603555 -0.585397 -0.582204 -0.576197 -0.568867 -0.556815 -0.537597 -0.515795 -0.498355 -0.486268 -0.477437 -0.459160 -0.446823 -0.445478 -0.442557 -0.432728 -0.427399 -0.421301 -0.413299 -0.403513 -0.400449 -0.391351 -0.382060 -0.373641 -0.367931 -0.357482 -0.355602 -0.346462 -0.344844 -0.340068 -0.339396 -0.332534 -0.317783 -0.297293 -0.275610 -0.274654 -0.267825 -0.259696 -0.254110 -0.250130 -0.245681 -0.231445 -0.225722 -0.214865 -0.205539 -0.198070 -0.146136 -0.103512 -0.082266 -0.073330 -0.060876 -0.054775 -0.047237 -0.042209 -0.006934 0.048981 0.072327 0.086294 0.089665 0.094130 0.101914 0.108208 0.117809 0.118225 0.121007 0.126468 0.128319 0.133135 0.139494 0.139769 0.143052 0.146315 0.159755 0.170118 0.171923 0.177947 0.179651 0.189849 0.197240 0.202932 0.205847 0.217777 0.224291 0.226409 0.230400 0.235843 0.236713 0.239064 0.246758 0.253262 0.258235 0.265696 0.271773 0.274435 0.280593 0.284745 0.290095 0.300118 0.307608 0.312265 0.315264 0.315971 0.320724 0.322631 0.325684 0.332658 0.335802 0.340632 0.344780 0.347934 0.348597 0.353783 0.356657 0.362204 0.365521 0.372673 0.374607 0.381102 0.381750 0.386352 0.389510 0.391030 0.393818 0.397649 0.402339 0.406783 0.415829 0.418836 0.421369 0.425396 0.428871 0.436459 0.439616 0.445829 0.460651 0.467006 0.469240 0.475724 0.484494 0.491366 0.516282 0.519645 0.526605 0.527912 0.550683 0.561677 0.567613 0.571222 0.578890 0.582337 0.588006 0.588431 0.594101 0.599844 0.606555 0.612810 0.625013 0.626800 0.635341 0.648867 0.654329 0.667249 0.684870 0.693207 0.704820 0.710158 0.714222 0.725214 0.741854 0.763775 0.774955 0.784804 0.801650 0.818300 0.825693 0.842019 0.857512 0.871800 0.883813 0.899987 0.910760 0.916019 0.925100 0.931738 0.944594 0.947823 0.954092 0.970665 0.977875 1.000238 1.006359 1.025938 1.038106 1.065857 1.089604 1.103401 1.107366 1.126206 1.132365 1.134178 1.162481 1.190588 1.193210 1.204028 1.246692 1.277644 1.284146 1.288395 1.350240 1.371801 1.416610 1.454373 1.479167 1.501554 1.510204 1.515540 1.575730 22.260886 22.332656 22.393172 22.417492 22.468751 22.506715 22.527206 22.543584 22.548803 22.586817 22.593000 22.602727 22.620416 22.623402 22.646684 22.656734 22.684207 22.727721 22.731990 22.740559 31.487559 31.518309 31.541313 31.543793 31.555472 31.573530 22.044363 22.044999 22.044389 22.044989 22.045440 22.046409 15.954499 15.953693 15.954325 15.952574 15.954793 15.952784 15.953198 15.955352 15.953745 15.955783 15.955650 15.952671 15.956042 15.955634 15.955345 15.953773 15.954001 15.954158 15.954265 15.954935 1.779665 1.795982 1.903718 1.991170 1.846706 2.109862 1.556421 1.679885 1.717479 1.714677 1.688212 1.709987 1.738294 1.748535 1.753318 1.682708 1.692644 1.643147 1.582882 1.535950 1.644705 1.689841 1.366801 1.532726 1.274106 1.225520 1.497511 1.441832 1.286667 1.425688 1.450992 1.369244 1.390643 1.543374 1.253890 1.299592 1.361282 1.183275 1.169028 1.306189 1.305890 1.162406 1.471797 1.424106 1.380046 1.505461 1.460898 1.174163 1.412832 1.306163 1.661190 1.445942 1.324326 1.406256 1.839806 1.814902 1.472896 1.490424 1.797104 1.880552 1.911032 1.753627 1.583925 1.797664 1.551588 1.640987 1.608314 1.574193 1.615581 1.797156 1.981979 1.858965 1.608734 1.716285 1.269237 1.204167 2.051397 1.249759 1.204681 1.376546 1.249383 1.384909 1.296398 1.340513 1.424509 1.393808 1.524472 1.393290 2.106194 2.370111 1.326376 1.814577 1.725923 1.792268 1.342200 1.300266 1.386888 1.346679 1.486513 1.355072 1.499487 1.491862 1.656866 1.358141 1.523277 1.395243 1.543023 1.509516 1.504844 1.485828 1.781621 1.608194 1.943054 1.940352 1.619624 1.354169 1.977367 1.978519 1.634437 1.898120 1.478191 1.645888 1.830066 1.590478 1.849681 1.486691 1.474782 1.462197 1.645058 2.025572 2.227458 1.632108 1.882014 1.863215 1.871188 2.048960 1.888256 1.842160 2.332502 2.111043 1.814859 2.203580 2.059184 1.912175 2.194844 1.947461 2.365172 2.236982 2.365566 1.970597 1.919235 2.200732 2.360629 2.612597 1.776032 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2018-03-21T16:09:06.000+01:00 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 N N N N 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 0.121944 0.110421 0.088703 0.087946 -0.050041 -0.001978 -0.068495 -0.020757 -0.217275 -0.226064 0.328932 0.028538 0.028664 0.101784 -0.318912 -0.319064 -0.327449 -0.304188 -0.426071 -0.206037 -0.206375 -0.183923 -0.185278 -0.364456 -0.169170 -0.346425 0.273947 0.273327 0.258333 0.260362 0.279679 0.242718 0.242652 0.235406 0.244813 0.250816 0.238991 0.243979 0.00000 -14.00289 -9.99341 -9.99292 -9.98283 -9.98268 -9.96984 -9.96967 -9.96524 -9.95142 -9.94335 -9.94106 -9.93863 -9.93477 -9.93463 -9.93439 -9.93343 -9.92985 -9.92817 -9.92788 -9.92506 -9.92037 -0.94460 -0.89768 -0.88314 -0.87724 -0.86831 -0.83372 -0.79133 -0.75289 -0.74581 -0.73052 -0.71009 -0.69861 -0.69613 -0.65306 -0.63071 -0.60356 -0.58540 -0.58220 -0.57620 -0.56887 -0.55681 -0.53760 -0.51580 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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 1.15979 0.83017 0.89104 0.77969 0.92417 1.16118 0.82717 -0.12873 0.27416 0.24864 1.15979 0.83017 0.89049 0.77743 0.92936 1.16350 0.82128 -0.14637 0.27280 0.25901 1.15983 0.83014 0.89570 0.77978 0.92513 1.14071 0.83270 -0.15359 0.26200 0.26000 1.15983 0.83014 0.89562 0.77918 0.92682 1.14097 0.83096 -0.15370 0.26145 0.26249 1.15977 0.83025 0.88779 0.77001 0.90953 1.12049 0.88909 -0.04291 0.29433 0.21091 1.15980 0.83030 0.89323 0.74742 1.00060 0.92710 0.98513 0.15766 0.01474 0.28359 1.17442 0.81376 0.76788 0.45859 0.90325 0.90395 0.74790 -0.08604 0.07267 0.21243 1.17442 0.81376 0.76786 0.45184 0.90030 0.90606 0.74949 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0.81413 0.75881 0.53801 0.94617 0.89755 0.75310 0.11012 0.00636 0.21537 1.17439 0.81413 0.75570 0.51417 0.87577 0.90721 0.83210 0.01875 0.17421 0.12907 1.17444 0.81412 0.75870 0.52736 0.88687 0.91830 0.79216 -0.00783 0.16292 0.16953 1.17443 0.81413 0.77090 0.49787 0.87490 0.88664 0.81925 0.16901 0.15711 0.20086 1.17442 0.81415 0.75874 0.51638 0.91026 0.89572 0.79825 0.11454 0.03935 0.14190 1.17445 0.81417 0.77040 0.50524 0.91003 0.85073 0.81271 0.18453 0.13790 0.18274 0.51065 0.21799 0.51076 0.21857 0.51065 0.21394 0.50896 0.21012 0.51771 0.22715 0.51436 0.24581 0.51437 0.24584 0.51329 0.25403 0.51411 0.24189 0.51576 0.23656 0.51281 0.25136 0.51616 0.23953 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 N N N N 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 0.032726 0.042548 0.067595 0.066238 -0.029245 0.000423 0.031191 -0.007330 -0.204817 -0.206364 0.369506 0.052748 0.057225 0.041917 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0.000011349 0.000020270 0.000006763 0.000000081 -0.000006408 -0.000002002 0.000002395 -0.000007698 -0.000001512 0.000002376 -0.000002977 0.000012151 0.000007476 0.000004326 -0.000002843 -0.000000809 -0.000000338 -0.000004192 0.000001006 0.000001951 -0.000007636 -0.000002555 0.000004631 0.000004648 324.2541999999998 AuxInfo=1/0/N:20,21,23,25,22,17,15,16,18,26,24,19,11,12,13,14,7,8,9,10,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2,25.2,26.2/rA:38N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s2s4s9;s7;s3;s4s12;s5s8;s12;s13;s11;s14;s6s11;s15;s16s20;s17;s18;s5;s23s24;s6s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000278845 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.2541999999998 0 1 AuxInfo=1/0/N:20,21,23,25,22,17,15,16,18,26,24,19,11,12,13,14,7,8,9,10,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2,25.2,26.2/rA:38N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s2s4s9;s7;s3;s4s12;s5s8;s12;s13;s11;s14;s6s11;s15;s16s20;s17;s18;s5;s23s24;s6s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16256.inp" -scrdir="/scratch/" chk=000278845-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 000278845 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 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000041 0.029320 0.010000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.174902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2016.9808645839 284 672 284 87 87 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 38 38 38 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 0 324.2541999999998 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5.581323 3.014620 2.455252 1.482799 2.613139 3.677259 4.231741 0.000000 3.587813 4.124319 1.372842 2.482300 7.117267 8.251916 4.672418 4.883952 2.322505 2.744035 5.958307 0.000000 4.127681 3.587550 2.483505 1.372915 6.971668 8.514638 4.894550 4.666309 2.747564 2.321430 6.307998 1.468901 0.000000 3.808776 2.402798 5.576581 4.754044 1.371395 4.389932 2.611948 1.491804 4.227474 3.680224 3.155885 6.304535 5.959766 0.000000 4.775617 5.557376 2.421503 3.769922 8.479182 9.446101 5.969057 6.294778 3.644930 4.178345 7.164243 1.436032 2.504326 7.719735 0.000000 5.560729 4.776305 3.771247 2.422075 8.243194 9.885283 6.305771 5.964223 4.181870 3.644330 7.723945 2.505173 1.436049 7.167111 2.867270 0.000000 2.869058 4.963772 5.037926 6.482746 3.991202 2.840510 2.514026 3.839491 4.252616 5.146819 1.418478 6.369533 6.996142 4.404668 7.398308 8.429471 0.000000 4.971061 2.858129 6.473202 5.022915 2.450236 5.325890 3.856948 2.524949 5.140440 4.244169 4.441511 6.981302 6.354303 1.419090 8.413238 7.381036 5.757031 0.000000 3.631652 4.376226 5.929893 6.344151 3.050443 1.360800 2.542125 3.147940 4.777738 5.054839 1.423011 7.045994 7.219432 3.211205 8.302388 8.583540 2.431217 4.231455 0.000000 6.010226 6.338115 3.691100 4.220925 9.497237 10.648174 7.121266 7.256193 4.772266 4.985777 8.387922 2.449961 2.848559 8.631448 1.392224 2.463143 8.719446 9.159498 9.461720 0.000000 6.340433 6.010164 4.221986 3.691365 9.393052 10.846188 7.265748 7.114908 4.988794 4.771013 8.633827 2.849701 2.449779 8.389179 2.463637 1.392190 9.177651 8.701415 9.586622 1.440416 0.000000 4.238145 6.221039 6.368690 7.829944 4.730876 2.445609 3.798780 5.019714 5.624453 6.492774 2.438870 7.709261 8.357255 5.339860 8.688386 9.785528 1.408981 6.621869 2.767259 10.023924 10.519485 0.000000 6.218293 4.238535 7.820470 6.368945 2.839394 5.794153 5.021353 3.806153 6.485809 5.624549 5.351527 8.348583 7.706809 2.433256 9.775038 8.687914 6.587176 1.410333 4.934428 10.511203 10.020705 7.268406 0.000000 5.582671 4.684445 7.556095 6.995021 1.360841 4.557054 4.327879 3.687732 6.262568 5.911206 4.199053 8.404085 8.163888 2.339066 9.774233 9.372737 5.080658 2.774313 3.934976 10.748678 10.568379 5.577219 2.432577 0.000000 6.482152 5.002988 8.305855 7.260015 2.442945 5.450895 5.217702 4.266903 6.975376 6.350039 5.254407 8.997009 8.536129 2.775994 10.405502 9.621554 6.300957 2.433924 4.809897 11.257163 10.902021 6.809837 1.414555 1.415492 0.000000 4.991896 6.501399 7.243554 8.316311 4.676163 1.367666 4.263883 5.239957 6.341727 6.985027 2.782259 8.523881 8.998439 5.288417 9.601941 10.408432 2.429780 6.393920 2.332155 10.886489 11.252386 1.414089 6.879134 5.305730 6.391846 0.000000 4.876054 6.167056 2.621617 4.646907 8.791853 9.475640 6.168806 6.721257 3.976878 4.815186 7.216426 2.172004 3.484230 8.165451 1.093960 3.960964 7.241197 8.996469 8.425093 2.182295 3.470454 8.462514 10.348121 10.114672 10.866912 9.478193 0.000000 6.171024 4.877924 4.648248 2.622582 8.384776 10.236403 6.733341 6.166150 4.818845 3.977071 8.171422 3.484902 2.172111 7.221545 3.960995 1.094000 9.011464 7.223506 8.909109 3.470180 2.182384 10.361144 8.465894 9.418504 9.506259 10.876974 5.054494 0.000000 2.602634 5.054900 4.464572 6.281000 4.507006 3.934148 2.713345 4.100033 3.901894 5.000509 2.171527 5.827319 6.619678 4.864732 6.737996 8.040863 1.093987 6.257516 3.424119 8.094325 8.671583 2.191823 7.169105 5.666341 6.918374 3.436909 6.483198 8.715756 0.000000 5.073832 2.568372 6.265826 4.420123 3.420218 5.950243 4.136723 2.723939 4.991121 3.875658 4.935566 6.589580 5.786894 2.172044 8.009197 6.689570 6.300432 1.093089 4.780662 8.631973 8.048039 7.251543 2.197635 3.865679 3.442538 7.057314 8.690351 6.428177 6.741691 0.000000 3.975976 4.004110 6.137347 6.051690 2.948048 2.081270 2.789625 2.899102 4.892841 4.860093 2.196522 7.105375 7.060510 2.767944 8.431682 8.352028 3.436584 3.492659 1.095804 9.487824 9.451949 3.861824 4.201179 3.725035 4.303190 3.303569 8.687182 8.552032 4.347141 3.955713 0.000000 6.927362 7.419715 4.577318 5.315674 10.521315 11.566104 8.094784 8.305194 5.752078 6.060344 9.311819 3.445478 3.943550 9.692154 2.159082 3.442876 9.545320 10.247433 10.416793 1.095268 2.193792 10.816640 11.597719 11.782787 12.323654 11.734135 2.524028 4.364737 8.861763 9.727133 10.488759 0.000000 7.422219 6.928057 5.316706 4.578021 10.357069 11.882040 8.315267 8.089396 6.063509 5.751285 9.695208 3.944672 3.445486 9.314208 3.443331 2.159280 10.266088 9.526730 10.613642 2.193951 1.095254 11.607184 10.815071 11.495163 11.754358 12.320455 4.364902 2.524512 9.766501 8.812028 10.432007 2.508632 0.000000 4.938342 7.141784 6.886106 8.624047 5.650700 3.423951 4.694448 5.977096 6.305310 7.305634 3.440623 8.253411 9.037335 6.334899 9.109874 10.459651 2.184569 7.649591 3.860845 10.479076 11.094165 1.094309 8.272998 6.450350 7.737609 2.180171 8.761665 11.105682 2.548747 8.293757 4.954737 11.199425 12.187452 0.000000 7.142343 4.929100 8.610003 6.873268 3.934217 6.690053 5.985154 4.699707 7.295414 6.296717 6.362653 9.019880 8.238487 3.433196 10.439863 9.094086 7.634474 2.179331 5.869639 11.073784 10.461067 8.298993 1.094823 3.433837 2.185746 7.838286 11.085443 8.747454 8.227313 2.547679 5.040634 12.165914 11.181567 9.317927 0.000000 6.127159 5.602335 8.171802 7.884156 2.086053 4.676716 4.918445 4.525160 6.933351 6.746762 4.557689 9.106867 8.987766 3.312735 10.433322 10.234896 5.176918 3.869299 4.313384 11.469403 11.380223 5.475676 3.436261 1.095616 2.190319 5.210176 10.687409 10.340846 5.754967 4.959822 4.322404 12.474790 12.331670 6.227042 4.357555 0.000000 7.547088 6.078959 9.386728 8.307475 3.419937 6.144169 6.274808 5.360129 8.061818 7.430082 6.209988 10.073992 9.592337 3.869673 11.478450 10.646907 7.181504 3.437420 5.675310 12.317144 11.936930 7.561924 2.192784 2.181169 1.094450 7.052331 11.939539 10.491259 7.826492 4.370491 5.187873 13.383074 12.768883 8.445119 2.541212 2.528067 0.000000 6.068808 7.570311 8.290756 9.400656 5.557640 2.092018 5.358837 6.300574 7.422921 8.074360 3.877313 9.580371 10.077589 6.248365 10.626173 11.483936 3.433922 7.285039 3.305388 11.920870 12.313631 2.191457 7.642972 6.013435 7.057737 1.095908 10.460485 11.953435 4.363982 7.980477 4.167545 12.747170 13.381430 2.530711 8.563178 5.790703 7.601340 0.000000 C20H12N6 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 0 324.2541999999998 AuxInfo=1/0/N:20,21,23,25,22,17,15,16,18,26,24,19,11,12,13,14,7,8,9,10,6,5,3,4,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,22.2,23.2,24.2,25.2,26.2/rA:38N2N2N2N2N2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s1s3;s2s4s9;s7;s3;s4s12;s5s8;s12;s13;s11;s14;s6s11;s15;s16s20;s17;s18;s5;s23s24;s6s22;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3731020 0.1207897 0.0950660 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= 16290 NPrTT= 85660 LenC2= 13408 LenP2D= 42387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.02D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 266 266 266 266 266 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1096.11627609871 -1096.18671137075 -0.070435272040 -1096.23641515281 -0.049703782063 -1095.71865177971 0.517763373100 -1096.31866707909 -0.600015299379 -1096.35629004032 -0.037622961226 -1096.35863412718 -0.002344086866 -1096.35871097479 -0.000076847604 -1096.35873959230 -0.000028617518 -1096.35875303678 -0.000013444478 -1096.35845831724 0.000294719541 -1096.35845807914 0.000000238096 -1096.35845865563 -0.000000576485 -1096.35845918478 -0.000000529149 -1096.35845931324 -0.000000128459 -1096.35845931806 -0.000000004826 -1096.35845931863 -0.000000000566 -1096.35845931877 -0.000000000144 -1096.35845931881 -0.000000000034 -1096.35845932 19 1.091180500679e+03 -6.583428428354e+03 2.378908603772e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769571. IVT= 264466 IEndB= 264466 NGot= 939524096 MDV= 120328946 LenX= 120328946 LenY= 120247849 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516663. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.33D+03 3.16D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 4.14D+02 4.42D+00. 114 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 2.00D+00 1.39D-01. 114 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.53D-03 3.04D-03. 104 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.84D-07 4.45D-05. 24 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 9.62D-11 9.53D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.56D-14 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 587 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 554.159 2.458 270.836 0.980 30.664 129.339 1143.841 4.068 578.196 -6.226 118.689 256.795 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4467.400S 2018-03-21T16:27:53.000+01:00 -14.03161 -14.02850 -14.02797 -14.02741 -14.01527 -14.00288 -9.99341 -9.99292 -9.98283 -9.98268 -9.96984 -9.96967 -9.96524 -9.95142 -9.94334 -9.94105 -9.93864 -9.93476 -9.93463 -9.93439 -9.93344 -9.92986 -9.92817 -9.92788 -9.92505 -9.92036 -0.94460 -0.89768 -0.88314 -0.87725 -0.86829 -0.83372 -0.79133 -0.75289 -0.74581 -0.73052 -0.71009 -0.69861 -0.69613 -0.65306 -0.63071 -0.60356 -0.58540 -0.58220 -0.57619 -0.56887 -0.55681 -0.53760 -0.51579 -0.49836 -0.48627 -0.47742 -0.45916 -0.44682 -0.44548 -0.44256 -0.43273 -0.42740 -0.42130 -0.41330 -0.40351 -0.40045 -0.39136 -0.38206 -0.37364 -0.36793 -0.35748 -0.35560 -0.34646 -0.34485 -0.34007 -0.33940 -0.33253 -0.31778 -0.29729 -0.27561 -0.27465 -0.26783 -0.25969 -0.25411 -0.25013 -0.24568 -0.23145 -0.22572 -0.21487 -0.20553 -0.19807 -0.14614 -0.10351 -0.08227 -0.07333 -0.06087 -0.05477 -0.04724 -0.04220 -0.00693 0.04898 0.07232 0.08630 0.08967 0.09411 0.10193 0.10821 0.11781 0.11822 0.12100 0.12647 0.12832 0.13313 0.13949 0.13977 0.14305 0.14635 0.15976 0.17012 0.17192 0.17794 0.17966 0.18985 0.19724 0.20293 0.20584 0.21777 0.22430 0.22641 0.23040 0.23584 0.23672 0.23906 0.24679 0.25326 0.25820 0.26569 0.27178 0.27442 0.28060 0.28473 0.29011 0.30012 0.30763 0.31227 0.31525 0.31599 0.32073 0.32261 0.32567 0.33267 0.33581 0.34064 0.34478 0.34795 0.34861 0.35379 0.35665 0.36217 0.36553 0.37267 0.37462 0.38110 0.38176 0.38636 0.38952 0.39103 0.39385 0.39766 0.40234 0.40678 0.41584 0.41884 0.42136 0.42542 0.42889 0.43646 0.43961 0.44582 0.46064 0.46700 0.46925 0.47570 0.48449 0.49138 0.51628 0.51964 0.52661 0.52792 0.55069 0.56167 0.56762 0.57122 0.57889 0.58236 0.58801 0.58844 0.59410 0.59984 0.60657 0.61282 0.62503 0.62682 0.63535 0.64887 0.65433 0.66724 0.68488 0.69323 0.70483 0.71017 0.71419 0.72519 0.74185 0.76377 0.77495 0.78482 0.80163 0.81829 0.82566 0.84204 0.85751 0.87180 0.88380 0.89999 0.91076 0.91602 0.92509 0.93174 0.94462 0.94783 0.95409 0.97066 0.97786 1.00022 1.00637 1.02594 1.03810 1.06584 1.08961 1.10342 1.10737 1.12621 1.13234 1.13416 1.16246 1.19057 1.19320 1.20404 1.24668 1.27765 1.28416 1.28840 1.35023 1.37182 1.41660 1.45436 1.47917 1.50155 1.51018 1.51555 1.57573 22.26089 22.33266 22.39317 22.41749 22.46875 22.50671 22.52721 22.54359 22.54881 22.58682 22.59300 22.60272 22.62042 22.62340 22.64668 22.65674 22.68421 22.72772 22.73199 22.74056 31.48756 31.51832 31.54131 31.54379 31.55547 31.57353 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 N N N N 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 0.032741 0.042631 0.067574 0.066163 -0.029180 0.000463 0.031172 -0.007454 -0.204822 -0.206348 0.369508 0.052804 0.057174 0.041881 -0.320383 -0.321806 -0.286057 -0.270290 -0.462266 -0.213330 -0.214029 -0.195449 -0.196563 -0.365151 -0.163649 -0.342958 0.271355 0.270681 0.275417 0.280948 0.255124 0.239836 0.239776 0.232664 0.243992 0.247695 0.235813 0.244321 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 N N N N N N C C C C C C C C C C C C C C C C C C C C 0.032741 0.042631 0.067574 0.066163 -0.029180 0.000463 0.031172 -0.007454 -0.204822 -0.206348 0.369508 0.052804 0.057174 0.041881 -0.049029 -0.051125 -0.010640 0.010658 -0.207141 0.026506 0.025747 0.037215 0.047430 -0.117456 0.072163 -0.098636 0.00000 4.57239447e-01 6.62668353e-01 -3.35596746e-01 5.54159430e+02 2.45757481e+00 2.70836399e+02 9.79995280e-01 3.06636916e+01 1.29339340e+02 -8.7346 -1.2914 -0.0007 -0.0004 0.0004 4.4050 32.0443 40.9231 44.6035 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0146 40.9117 44.5634 49.8941 72.4617 83.0008 110.7465 137.7248 198.5022 205.3331 223.4699 242.9246 244.4621 276.1581 342.8474 344.8765 389.9322 397.5119 408.3674 425.9726 457.1348 479.2342 503.1283 511.4572 521.2280 548.5302 555.9751 572.0328 597.4132 599.0807 613.6604 624.1364 677.5877 698.8835 712.0310 720.9342 730.0906 744.4424 748.1273 775.1643 776.0263 804.9129 816.2812 828.5520 864.9024 886.0893 890.9119 908.3358 927.8966 950.6823 951.4184 966.6146 966.7382 978.4496 990.7654 1002.2381 1003.1283 1004.1019 1006.9728 1023.4250 1038.6466 1078.7068 1087.7374 1111.9675 1120.4463 1154.5177 1156.7538 1164.8468 1199.6388 1222.8349 1229.9174 1262.7363 1279.5594 1298.5780 1308.9754 1312.2863 1318.9305 1329.9863 1339.8461 1349.7322 1382.9131 1401.0243 1412.4317 1418.6510 1437.3090 1455.8170 1463.4852 1464.5519 1467.9648 1528.3410 1531.9375 1548.1941 1559.6858 1574.0059 1581.0194 1618.0531 3130.0167 3134.5884 3135.3053 3139.3439 3148.0670 3153.3211 3155.8845 3168.5944 3169.3834 3174.9871 3177.6527 3181.2190 5.6537 5.9951 5.0966 4.5654 5.0537 5.4350 5.9336 6.5793 5.6273 4.9435 5.9537 7.0647 7.1908 5.1769 6.4147 5.1244 3.5023 3.9568 4.3628 6.3549 4.8607 3.9667 8.0105 6.1985 8.5521 3.7752 5.2148 12.2723 8.2719 8.0934 7.9157 7.5791 7.2280 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