Gaussian 09 GINC-KIMIK2030 CBGUSER 000176471 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3329.inp" -scrdir="/scratch/" chk=000176471.chk nprocshared=4 mem=7500MB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000176471 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 21 21 21 22 22 22 8 11 12 21 16 22 19 37 20 36 7 8 9 23 10 24 25 26 27 12 13 11 14 15 16 17 28 18 29 19 30 20 20 31 19 32 33 34 35 38 39 40 1.4331 1.3717 1.3639 1.4255 1.3637 1.4256 1.3611 0.9728 1.3623 0.9726 1.5338 1.5323 1.5143 1.0987 1.504 1.0967 1.0975 1.0977 1.0963 1.3953 1.3954 1.4015 1.4013 1.3972 1.3948 1.3947 1.0863 1.3952 1.0872 1.3941 1.0874 1.395 1.3949 1.0867 1.3932 1.0868 1.0957 1.0936 1.094 1.0935 1.0957 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 16 19 20 7 7 7 8 8 9 6 6 6 10 10 24 1 1 1 6 6 26 6 6 12 7 7 11 1 1 10 2 2 9 9 9 17 10 10 18 11 11 19 3 3 12 13 13 20 14 14 19 4 4 15 5 5 16 2 2 2 33 33 34 3 3 3 38 38 39 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 21 22 37 36 8 9 23 9 23 23 10 24 25 24 25 25 6 26 27 26 27 27 12 13 13 11 14 14 10 15 15 9 16 16 17 28 28 18 29 29 19 30 30 12 20 20 20 31 31 19 32 32 15 18 18 16 17 17 33 34 35 34 35 35 38 39 40 39 40 40 114.7286 116.974 116.9808 108.9207 109.0124 108.4656 111.9678 106.5301 113.2229 106.4486 109.8469 110.4142 111.8179 109.3896 107.6214 110.1169 107.4217 111.6759 108.5997 106.7996 112.5442 110.1057 106.8397 120.798 119.2567 119.9452 121.0893 119.7796 119.1198 123.5591 116.1309 120.2859 120.1301 119.8429 120.0269 120.0289 121.3482 118.6223 120.4674 120.2664 119.2653 120.0752 120.0992 119.8245 120.0616 119.9412 119.9971 119.9992 119.25 120.7508 120.0271 119.239 120.7337 120.0441 119.9549 120.0009 120.5671 119.4301 120.0027 112.2714 110.0494 107.8962 110.4142 108.0934 107.969 110.0603 112.2118 107.8964 110.4178 107.9849 108.1257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 11 11 11 8 8 21 21 12 12 12 22 22 16 16 16 37 37 36 36 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 8 8 23 23 6 6 24 24 25 25 6 6 13 13 6 6 12 12 7 7 14 14 7 7 11 11 1 1 10 10 2 2 9 9 9 9 28 28 10 10 29 29 11 11 30 30 3 3 12 12 13 13 31 31 14 14 32 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 11 11 12 12 21 21 21 16 16 22 22 22 19 19 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 19 6 26 27 10 15 9 16 33 34 35 12 20 38 39 40 15 18 16 17 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 12 13 11 14 11 14 11 14 2 16 2 16 17 28 17 28 1 15 1 15 18 29 18 29 19 30 19 30 3 20 3 20 20 31 20 31 19 32 19 32 4 18 4 18 5 17 5 17 5 16 5 16 4 15 4 15 48.3006 -76.3845 168.7249 -17.0273 164.7576 -119.9955 59.8493 26.5979 -96.8173 145.6049 120.1187 -59.99 95.9377 -27.4479 -146.4594 -179.9734 -0.0925 179.9336 -0.1676 45.3683 -74.4289 166.7032 171.0271 51.2299 -67.638 -68.868 171.3348 52.4669 -63.3957 59.0579 178.1344 171.6836 -65.8628 53.2137 50.894 173.3476 -67.5759 118.2118 -61.8461 -118.7826 61.1595 0.063 -179.9948 -16.9672 164.2672 105.3295 -73.4362 -137.8695 43.3649 -0.2037 179.9518 179.8546 0.0101 -179.9485 -0.2626 -0.0059 179.68 1.1797 179.3239 179.9534 -1.9024 -179.9384 -0.2736 1.2716 -179.0636 179.6738 -0.7108 1.3962 -178.9884 0.027 -179.8643 179.8719 -0.0193 0.011 179.9481 -179.6835 0.2536 -0.1283 179.711 -179.7965 0.0429 179.6474 -0.2334 0.031 -179.8498 0.0312 -179.867 179.9226 0.0244 -179.9196 -0.0202 0.1443 -179.9563 179.7202 -0.3988 -0.1167 179.7643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11982 LenP2D= 38073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 2.76D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00319 0.00618 0.00699 0.01012 0.01041 0.01467 0.01528 0.01790 0.02075 0.02093 0.02114 0.02129 0.02145 0.02156 0.02158 0.02158 0.02160 0.02164 0.02165 0.02168 0.02178 0.02182 0.02206 0.02227 0.02757 0.03151 0.03572 0.03629 0.04541 0.05277 0.05388 0.05663 0.06277 0.09119 0.09324 0.10132 0.10168 0.10777 0.10949 0.11351 0.11697 0.12781 0.14302 0.15833 0.15941 0.15973 0.15998 0.16000 0.16002 0.16005 0.16025 0.16065 0.16143 0.16371 0.16401 0.18560 0.20163 0.21029 0.21762 0.22493 0.23330 0.24290 0.24445 0.24612 0.24801 0.24854 0.24998 0.25135 0.25204 0.28095 0.28425 0.29970 0.31094 0.32456 0.33831 0.33946 0.33967 0.34043 0.34068 0.34122 0.34180 0.34291 0.34327 0.34365 0.34944 0.35115 0.35134 0.35190 0.35214 0.35940 0.36149 0.39444 0.40341 0.40646 0.42002 0.42052 0.43641 0.44984 0.45136 0.46092 0.46260 0.46481 0.46709 0.47606 0.48820 0.49780 0.50342 0.51884 0.52576 0.52848 0.52967 0.55473 0.59809 RFO step: Lambda=-2.37884062D-08. 1 2 0.00126283 0.00000065 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.79552 2.65695 2.65917 2.79933 2.65912 2.79864 2.66286 1.86905 2.66484 1.86918 2.92933 2.92432 2.87763 2.08745 2.87900 2.09646 2.09018 2.09753 2.08115 2.69516 2.67504 2.69207 2.67150 2.66752 2.69317 2.66318 2.07001 2.66578 2.07329 2.65940 2.06457 2.68599 2.66806 2.07427 2.67956 2.07332 2.09235 2.08162 2.07986 2.08310 2.09073 2.07991 2.02927 2.04762 2.03012 1.92741 1.92352 1.89255 1.98752 1.90466 1.92059 1.86686 1.88792 1.93801 1.91369 1.91541 1.91771 1.92328 1.85390 1.95831 1.89344 1.82372 1.92987 1.94634 1.90854 2.10020 2.12198 2.06009 2.11030 2.12459 2.04822 2.14369 2.01533 2.12399 2.04964 2.11571 2.11534 2.12201 2.08796 2.07313 2.13308 2.07134 2.07876 2.08082 2.09835 2.10401 2.06565 2.13935 2.07721 2.09196 2.09840 2.09279 2.07290 2.10218 2.10807 2.03695 2.13891 2.10733 2.04590 2.13832 2.09895 1.92082 1.93017 1.83065 1.92484 1.91836 1.93707 1.92977 1.92296 1.83176 1.92843 1.92944 1.91940 0.73435 -1.40291 2.84576 -0.19320 2.96861 -2.18279 1.03388 1.06924 -1.06182 3.13187 2.15765 -1.03210 1.12259 -1.01418 -3.07972 -3.13560 0.00434 -3.10418 0.04386 0.84676 -1.27573 2.97741 2.99109 0.86860 -1.16145 -1.18090 2.97980 0.94975 -1.06593 1.05055 -3.10509 3.03293 -1.13379 0.99376 0.98604 3.10251 -1.05313 2.29215 -0.89665 -1.86211 1.23227 0.17164 -3.01717 -0.35482 2.77309 1.76531 -1.38996 -2.48090 0.64702 0.03386 3.10039 -3.06217 0.00437 -3.11999 0.03595 -0.02456 3.13138 0.00248 3.12263 -3.12601 -0.00587 -3.13032 0.00472 -0.00194 3.13310 3.12947 -0.01467 0.00784 -3.13630 -0.09567 3.09233 3.12382 0.02864 0.01115 -3.12136 3.13851 0.00600 0.00752 3.14112 -3.12749 0.00611 3.13797 -0.00200 -0.00107 -3.14104 0.01241 -3.13547 3.10553 -0.04235 -3.12518 0.02305 0.00736 -3.12760 3.13784 -0.00548 0.00427 -3.13905 -0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00004 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 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 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 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 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -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 -0.00001 -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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 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 -0.00003 0.00000 -0.00006 -0.00008 -0.00001 -0.00007 0.00000 0.00001 0.00003 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00016 0.00015 0.00001 -0.00001 0.00000 -0.00008 0.00000 0.00006 0.00004 -0.00001 0.00003 -0.00005 -0.00002 0.00006 -0.00001 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0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00003 0.00003 -0.00003 0.00001 0.00005 0.00004 0.00005 -0.00005 -0.00004 -0.00004 0.00005 0.00000 0.00000 -0.00004 -0.00002 0.00000 0.00015 0.00015 0.00013 -0.00009 -0.00010 0.00029 0.00032 0.00005 0.00006 0.00005 0.00015 0.00012 -0.00057 -0.00056 -0.00057 0.00002 0.00001 -0.00012 -0.00024 -0.00003 -0.00009 0.00001 -0.00015 -0.00020 -0.00010 -0.00013 -0.00018 -0.00008 -0.00008 -0.00009 -0.00006 0.00013 0.00012 0.00015 0.00003 0.00002 0.00006 -0.00045 -0.00022 -0.00061 -0.00037 -0.00050 -0.00026 0.00008 0.00004 0.00004 0.00000 0.00003 0.00000 0.00019 0.00016 -0.00004 -0.00007 -0.00017 -0.00007 0.00007 0.00016 -0.00004 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00008 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00013 -0.00002 0.00009 0.00002 -0.00010 0.00004 -0.00008 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00008 -0.00004 -0.00019 0.00001 -0.00014 0.00007 0.00001 0.00008 0.00001 0.00003 0.00005 -0.00006 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00020 0.00022 -0.00003 -0.00005 -0.00005 -0.00024 0.00009 0.00008 0.00010 0.00004 0.00006 -0.00014 -0.00001 0.00014 0.00000 -0.00006 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00010 -0.00010 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 0.00001 -0.00004 0.00003 0.00002 -0.00001 0.00000 -0.00004 0.00002 0.00001 -0.00014 0.00013 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00007 0.00009 0.00005 -0.00010 -0.00004 -0.00006 0.00009 0.00005 0.00000 -0.00012 0.00001 -0.00002 0.00023 0.00023 0.00021 -0.00012 -0.00014 -0.00013 -0.00008 0.00028 0.00030 0.00029 0.00089 0.00081 -0.00003 0.00003 0.00003 0.00004 0.00003 -0.00020 -0.00035 -0.00013 -0.00025 -0.00009 -0.00022 -0.00034 -0.00018 -0.00027 -0.00039 -0.00023 -0.00008 -0.00009 -0.00006 0.00019 0.00019 0.00021 0.00005 0.00004 0.00007 -0.00154 -0.00120 -0.00171 -0.00137 -0.00153 -0.00118 0.00021 0.00012 0.00017 0.00007 0.00018 0.00009 0.00030 0.00026 -0.00002 -0.00006 -0.00029 -0.00020 0.00005 0.00014 -0.00011 -0.00010 -0.00002 -0.00001 0.00008 0.00009 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00008 0.00000 -0.00004 0.00004 0.00000 0.00003 -0.00010 -0.00007 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00009 -0.00014 0.00000 0.00013 -0.00002 0.00010 -0.00006 -0.00001 -0.00002 -0.00001 -0.00001 2.79547 2.65702 2.65913 2.79914 2.65913 2.79850 2.66293 1.86906 2.66491 1.86919 2.92936 2.92436 2.87756 2.08744 2.87895 2.09648 2.09020 2.09753 2.08114 2.69519 2.67503 2.69208 2.67151 2.66750 2.69319 2.66316 2.07004 2.66579 2.07329 2.65941 2.06456 2.68598 2.66806 2.07426 2.67955 2.07332 2.09237 2.08164 2.07986 2.08310 2.09075 2.07991 2.02924 2.04782 2.03034 1.92738 1.92347 1.89250 1.98728 1.90475 1.92067 1.86696 1.88796 1.93808 1.91355 1.91540 1.91785 1.92328 1.85385 1.95829 1.89345 1.82371 1.92988 1.94633 1.90856 2.10030 2.12187 2.06010 2.11032 2.12460 2.04819 2.14366 2.01532 2.12403 2.04967 2.11570 2.11531 2.12202 2.08791 2.07316 2.13309 2.07132 2.07875 2.08078 2.09838 2.10403 2.06551 2.13948 2.07721 2.09195 2.09841 2.09279 2.07289 2.10219 2.10807 2.03691 2.13892 2.10735 2.04592 2.13829 2.09896 1.92090 1.93026 1.83070 1.92474 1.91832 1.93702 1.92986 1.92302 1.83176 1.92832 1.92945 1.91937 0.73458 -1.40268 2.84597 -0.19332 2.96847 -2.18291 1.03380 1.06952 -1.06152 3.13216 2.15854 -1.03129 1.12256 -1.01415 -3.07969 -3.13556 0.00436 -3.10437 0.04351 0.84663 -1.27598 2.97732 2.99086 0.86826 -1.16163 -1.18117 2.97941 0.94952 -1.06601 1.05046 -3.10516 3.03312 -1.13360 0.99397 0.98608 3.10255 -1.05306 2.29061 -0.89785 -1.86382 1.23090 0.17011 -3.01835 -0.35461 2.77321 1.76548 -1.38989 -2.48071 0.64711 0.03416 3.10066 -3.06219 0.00430 -3.12028 0.03575 -0.02452 3.13152 0.00237 3.12253 -3.12604 -0.00587 -3.13024 0.00481 -0.00195 3.13309 3.12949 -0.01465 0.00785 -3.13630 -0.09575 3.09232 3.12378 0.02867 0.01114 -3.12133 3.13841 0.00594 0.00755 3.14114 -3.12747 0.00612 3.13796 -0.00200 -0.00107 -3.14103 0.01235 -3.13538 3.10539 -0.04234 -3.12504 0.02302 0.00746 -3.12766 3.13783 -0.00550 0.00426 -3.13906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004922 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.540235e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 17 17 18 18 21 21 21 22 22 22 8 11 12 21 16 22 19 37 20 36 7 8 9 23 10 24 25 26 27 12 13 11 14 15 16 17 28 18 29 19 30 20 20 31 19 32 33 34 35 38 39 40 1.4793 1.406 1.4072 1.4813 1.4071 1.481 1.4091 0.9891 1.4102 0.9891 1.5501 1.5475 1.5228 1.1046 1.5235 1.1094 1.1061 1.11 1.1013 1.4262 1.4156 1.4246 1.4137 1.4116 1.4252 1.4093 1.0954 1.4107 1.0971 1.4073 1.0925 1.4214 1.4119 1.0977 1.418 1.0972 1.1072 1.1015 1.1006 1.1023 1.1064 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 12 16 19 20 7 7 7 8 8 9 6 6 6 10 10 24 1 1 1 6 6 26 6 6 12 7 7 11 1 1 10 2 2 9 9 9 17 10 10 18 11 11 19 3 3 12 13 13 20 14 14 19 4 4 15 5 5 16 2 2 2 33 33 34 3 3 3 38 38 39 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 21 22 37 36 8 9 23 9 23 23 10 24 25 24 25 25 6 26 27 26 27 27 12 13 13 11 14 14 10 15 15 9 16 16 17 28 28 18 29 29 19 30 30 12 20 20 20 31 31 19 32 32 15 18 18 16 17 17 33 34 35 34 35 35 38 39 40 39 40 40 116.2685 117.3198 116.3172 110.4323 110.2096 108.4352 113.8764 109.129 110.0419 106.9632 108.1699 111.04 109.6462 109.7452 109.8769 110.1956 106.2208 112.2028 108.4863 104.4912 110.5732 111.517 109.3515 120.3323 121.5802 118.0343 120.9113 121.7298 117.3546 122.8242 115.4699 121.6954 117.4356 121.221 121.2001 121.5825 119.631 118.7815 122.2162 118.6788 119.1039 119.2219 120.2268 120.5511 118.3529 122.5755 119.0153 119.8605 120.2295 119.9079 118.7686 120.446 120.7838 116.7086 122.5505 120.7409 117.2215 122.5166 120.2609 110.0551 110.5905 104.8883 110.2852 109.9139 110.986 110.5678 110.1775 104.9522 110.491 110.5488 109.9733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 11 11 11 8 8 21 21 12 12 12 22 22 16 16 16 37 37 36 36 8 8 8 9 9 9 23 23 23 7 7 7 9 9 9 23 23 23 7 7 8 8 23 23 6 6 24 24 25 25 6 6 13 13 6 6 12 12 7 7 14 14 7 7 11 11 1 1 10 10 2 2 9 9 9 9 28 28 10 10 29 29 11 11 30 30 3 3 12 12 13 13 31 31 14 14 32 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 11 11 12 12 21 21 21 16 16 22 22 22 19 19 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 19 19 19 6 26 27 10 15 9 16 33 34 35 12 20 38 39 40 15 18 16 17 10 24 25 10 24 25 10 24 25 1 26 27 1 26 27 1 26 27 12 13 12 13 12 13 11 14 11 14 11 14 2 16 2 16 17 28 17 28 1 15 1 15 18 29 18 29 19 30 19 30 3 20 3 20 20 31 20 31 19 32 19 32 4 18 4 18 5 17 5 17 5 16 5 16 4 15 4 42.0754 -80.3807 163.0499 -11.0693 170.0888 -125.0644 59.2369 61.2628 -60.8377 179.443 123.6243 -59.1349 64.3195 -58.1081 -176.455 -179.6566 0.2484 -177.8562 2.5128 48.5155 -73.0941 170.5929 171.3766 49.767 -66.546 -67.6606 170.7299 54.4169 -61.073 60.1919 -177.9087 173.7738 -64.9612 56.9381 56.4957 177.7606 -60.34 131.3308 -51.3743 -106.691 70.6039 9.8341 -172.871 -20.3299 158.8865 101.1446 -79.6389 -142.1449 37.0716 1.9398 177.6395 -175.4494 0.2502 -178.7622 2.0598 -1.4073 179.4147 0.1423 178.9135 -179.1074 -0.3362 -179.3542 0.2703 -0.1111 179.5134 179.3055 -0.8403 0.4492 -179.6966 -5.4816 177.1773 178.9818 1.6407 0.6387 -178.8407 179.8234 0.344 0.4311 179.9728 -179.1918 0.3499 179.7923 -0.1145 -0.0614 -179.9682 0.7108 -179.6494 177.934 -2.4262 -179.0595 1.3204 0.4216 -179.1985 179.7847 -0.3141 0.2446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1788999999998 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.785245 0.000000 7.074671 2.756674 0.000000 4.736300 8.639057 11.165137 0.000000 7.810270 4.781878 2.768427 11.945361 0.000000 2.454320 2.857848 4.920220 6.378365 5.666887 0.000000 2.940091 3.939746 5.888871 5.667851 6.393754 1.533833 0.000000 1.433072 3.957204 5.913634 5.976259 6.419496 1.532278 2.487839 0.000000 3.800800 2.391183 3.662131 7.855178 4.152772 1.514270 2.526536 2.543759 0.000000 2.443622 4.990097 7.227949 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9.309145 9.500527 4.335281 6.088776 10.475167 10.769202 3.332469 5.445502 11.651341 11.770676 4.086839 4.354049 1.100640 6.648712 8.369613 8.015830 7.895578 6.856062 7.168807 10.564005 11.068843 6.182271 12.556453 5.133740 3.429815 4.890087 4.770639 13.682652 1.810596 1.807583 0.000000 0.7640616 0.1148028 0.1094569 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 11888 LenP2D= 37648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.04D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 242 242 243 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1033.01946754875 -1033.12594856521 -0.106481016455 -1033.32495509828 -0.199006533077 -1033.34051661085 -0.015561512563 -1033.34959322420 -0.009076613356 -1033.35079920489 -0.001205980684 -1033.35082823395 -0.000029029065 -1033.35083510060 -0.000006866653 -1033.35080374842 0.000031352186 -1033.35080365846 0.000000089958 -1033.35080410524 -0.000000446781 -1033.35080419655 -0.000000091311 -1033.35080420865 -0.000000012098 -1033.35080420899 -0.000000000335 -1033.35080420901 -0.000000000027 -1033.35080420906 -0.000000000052 -1033.35080421 16 1.030084016605e+03 -5.966032352545e+03 2.127272788056e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 983040000 MDV= 441731835 LenX= 441731835 LenY= 441665858 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.99431581e-01 -9.59989638e-01 -1.07546038e+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 39 40 8 8 8 8 8 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 -0.003442967 0.006575159 0.020107414 -0.019385468 0.009692698 0.021163723 -0.002077380 0.028477676 -0.015855642 -0.024978619 0.005150994 0.021978251 0.033383326 0.010028987 -0.003172270 0.001802326 0.001567169 -0.006113159 -0.001453863 0.000789559 -0.000622364 0.022749966 -0.004631541 0.006043468 -0.029344207 0.000492384 0.006891955 0.009283415 -0.003406637 -0.012670523 -0.017381029 0.004238598 -0.007088919 0.003858106 -0.009781769 -0.004109349 0.004334074 -0.007957906 0.000959540 -0.003160712 0.001242129 0.002560993 -0.009424300 0.002210769 0.012977757 0.008690103 -0.011428580 -0.000061864 -0.008759564 -0.007745712 0.001075368 0.002951599 -0.002658087 -0.018872840 0.019917464 -0.001950237 -0.000727687 -0.021075651 -0.012585343 0.000545211 0.005324499 0.021044685 -0.012644553 0.020711155 0.003277725 0.011924422 0.003388823 0.004746752 0.002455277 0.006821914 -0.006833434 -0.001772196 0.001942530 0.001302225 -0.005233397 0.000313123 -0.008740888 -0.003986633 0.000224486 0.003057392 0.004549090 -0.005821779 -0.002287557 0.000051837 0.003651363 -0.000455000 -0.005097021 -0.000640502 0.000269797 0.004144039 0.003682983 -0.007471004 -0.001232657 -0.006425670 0.000217104 -0.005488910 0.002700084 -0.003865766 -0.005441949 0.007722614 0.000740500 -0.002422209 -0.006773117 0.003855454 0.001314325 0.005273576 -0.013960103 -0.001758282 -0.011907071 0.000548616 -0.009810932 0.005117186 -0.006520796 -0.000028850 -0.001795629 -0.004617399 0.005130814 0.000002815 0.007371386 0.000338722 0.033383326 0.009888583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.37581584705 -1033.37589278931 -0.000076942265 -1033.37589170192 0.000001087390 -1033.37582883851 0.000062863412 -1033.37582884763 -0.000000009115 -1033.37582918301 -0.000000335380 -1033.37582927144 -0.000000088430 -1033.37582927788 -0.000000006446 -1033.37582927813 -0.000000000250 -1033.37582927820 -0.000000000067 -1033.37582927823 -0.000000000032 -1033.37582928 11 1.028462429065e+03 -5.901615172851e+03 2.096254653853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 983040000 MDV= 441731835 LenX= 441731835 LenY= 441665858 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804236 -18.784376 -18.783303 -18.779326 -18.779003 -9.975831 -9.964516 -9.964111 -9.960630 -9.954965 -9.945221 -9.938213 -9.934218 -9.915877 -9.915214 -9.912390 -9.909313 -9.903682 -9.903003 -9.902455 -9.898460 -9.890014 -0.983845 -0.962026 -0.961477 -0.956797 -0.943644 -0.784580 -0.769857 -0.738677 -0.689280 -0.688339 -0.677038 -0.659812 -0.633573 -0.616590 -0.600630 -0.585213 -0.561884 -0.548623 -0.538091 -0.511764 -0.495157 -0.480094 -0.461888 -0.452004 -0.440768 -0.435492 -0.426532 -0.421226 -0.411522 -0.408171 -0.393539 -0.388628 -0.387146 -0.380711 -0.377595 -0.376263 -0.360737 -0.359718 -0.354155 -0.347746 -0.337642 -0.335914 -0.322076 -0.320818 -0.309772 -0.305697 -0.295320 -0.294218 -0.284125 -0.275759 -0.260083 -0.254914 -0.239323 -0.236522 -0.198284 -0.193456 -0.192824 -0.178577 -0.040429 -0.033501 -0.027151 -0.011769 0.012241 0.036948 0.038620 0.059889 0.067441 0.077031 0.087022 0.097392 0.103995 0.108636 0.115782 0.122583 0.125283 0.135821 0.140171 0.147174 0.151404 0.154558 0.159403 0.163936 0.171212 0.176041 0.180372 0.182135 0.186221 0.188877 0.190740 0.197744 0.202441 0.209173 0.216336 0.222600 0.226306 0.233090 0.240954 0.252109 0.258877 0.263553 0.268894 0.272974 0.281015 0.288470 0.293539 0.302253 0.306704 0.315432 0.316331 0.318064 0.326017 0.329835 0.333511 0.342808 0.345938 0.353675 0.356576 0.365729 0.373330 0.377476 0.385051 0.388219 0.394661 0.403828 0.407364 0.410934 0.419286 0.424500 0.429097 0.430099 0.438150 0.440445 0.449038 0.453422 0.469289 0.474366 0.478308 0.497089 0.511482 0.512894 0.522381 0.529870 0.548717 0.558075 0.564643 0.584814 0.594984 0.607343 0.613310 0.630491 0.632010 0.658523 0.663228 0.686750 0.703276 0.712939 0.715329 0.725457 0.740484 0.750475 0.754987 0.786322 0.798000 0.812156 0.834817 0.859869 0.866613 0.875509 0.881986 0.893638 0.905384 0.917535 0.921616 0.926801 0.933232 0.945448 0.966013 0.978588 0.986819 0.992609 0.997195 1.020350 1.034358 1.039944 1.063949 1.073522 1.082078 1.108322 1.112600 1.121283 1.125972 1.140701 1.150708 1.166643 1.179633 1.180381 1.187409 1.195919 1.204588 1.225891 1.246116 1.275497 1.328758 1.398899 1.427793 1.439872 1.478358 1.705263 1.713146 1.744986 1.772136 1.817398 22.270670 22.363875 22.524733 22.526125 22.532873 22.549150 22.574807 22.579779 22.591603 22.635027 22.663188 22.680830 22.696376 22.715609 22.719599 22.789065 22.792136 41.507390 41.521941 41.558502 41.565518 41.579041 29.116951 29.117051 29.117417 29.117336 29.116147 15.955774 15.955288 15.955076 15.957455 15.955394 15.958236 15.958572 15.958386 15.953887 15.954238 15.954388 15.956604 15.954616 15.955082 15.956234 15.954835 15.953142 2.523067 2.499375 2.573883 2.506978 2.632221 1.578241 1.588106 1.525255 1.694011 1.719134 1.711296 1.729192 1.676395 1.634166 1.630883 1.677133 1.600778 1.528386 1.644414 1.692852 1.679875 1.497475 1.414333 1.497985 1.603434 1.544139 1.397780 1.502547 1.303849 1.322297 1.256339 1.432436 1.261444 1.312257 1.273302 1.212834 1.385163 1.309222 1.508285 1.367581 1.655663 1.459757 2.101131 1.605116 1.589535 1.725602 1.870204 2.014467 1.530809 1.604589 1.926103 1.568512 2.234983 2.008719 1.746113 1.899525 1.696083 1.713853 1.601170 1.699496 1.515379 1.741891 1.769926 1.741640 1.534477 1.976900 2.053763 1.629388 1.562874 1.427688 1.606904 1.427642 1.577288 1.377471 1.279643 1.450457 1.386647 1.657914 1.606837 1.376794 1.457808 1.272056 1.224488 1.511096 1.621419 1.542006 1.675895 1.619982 1.706719 1.373225 1.555525 2.227421 1.620395 1.291879 1.408841 1.407094 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13234 0.85934 0.94603 0.90461 0.99995 1.27686 1.14969 0.19460 0.43919 0.35075 1.13231 0.85944 0.94000 0.90814 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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 O O O O O 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 -0.253351 -0.289570 -0.307302 -0.437225 -0.443260 -0.269368 -0.575290 -0.354331 0.470667 0.373748 0.190360 -0.026814 -0.409034 -0.385320 -0.522880 0.099074 -0.415793 -0.429432 0.326100 0.198961 -0.521998 -0.519183 0.292086 0.220206 0.237048 0.204411 0.244205 0.233890 0.229338 0.272250 0.218297 0.217145 0.211632 0.269842 0.229655 0.360978 0.350834 0.262301 0.218619 0.228504 0.00000 1.15726895e+00 -9.61914291e-01 -1.06030275e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9415 -2.4449 -2.6950 4.6790 -114.1976 -116.7657 -127.7829 -5.7538 19.3631 -0.5935 5.3845 2.8164 -8.2009 -5.7538 19.3631 -0.5935 -15.3810 -17.1379 2.9223 67.3344 -40.7139 -61.8041 -10.0227 2.0666 -8.7130 13.5041 -9042.3084 -1077.4115 -728.5106 -198.9722 799.1176 -118.6997 -45.2898 -15.0710 -41.0260 -1760.1658 -1819.8144 -346.0190 42.0278 -70.2385 10.1672 0 -1033.3758293 4.544E-9 1.599E-5 4.0032517,2.0938954,-6.0971471,-4.2777823,14.3959984,-0.441283 C01 [X(C17H18O5)] 1.1572689 -0.9619143 -1.0603028 @ 0.000029485 0.000014578 0.000030277 0.000027232 0.000038164 -0.000032310 0.000008262 0.000015148 0.000035649 -0.000036435 0.000012212 0.000013418 0.000026966 -0.000006109 -0.000000643 0.000013065 0.000015968 -0.000008235 -0.000022253 0.000003178 0.000008868 -0.000012403 -0.000011191 0.000013445 -0.000017822 -0.000012094 0.000001739 0.000025398 -0.000005889 -0.000000258 -0.000044467 -0.000001175 -0.000045960 0.000009163 -0.000004295 -0.000010019 -0.000001943 0.000008354 0.000014321 0.000002006 -0.000003820 0.000001062 0.000007738 0.000005690 0.000013556 -0.000002127 -0.000017341 -0.000008974 0.000009259 0.000000861 0.000002047 -0.000013273 -0.000000012 0.000005871 0.000048716 -0.000012523 -0.000035981 -0.000034546 0.000009624 0.000020810 -0.000027734 -0.000043515 0.000028565 -0.000014059 0.000009983 -0.000036577 0.000004309 -0.000003292 -0.000000562 0.000012865 -0.000007281 0.000004815 0.000002628 -0.000009883 -0.000003403 -0.000003071 0.000007961 0.000002485 -0.000003572 0.000010777 -0.000002071 -0.000004112 -0.000003722 0.000007327 0.000001708 -0.000009418 -0.000000030 -0.000002891 0.000007888 -0.000007998 -0.000003439 -0.000001259 0.000014955 0.000004111 -0.000007347 -0.000002337 0.000008675 -0.000000865 -0.000010277 0.000003303 0.000001024 -0.000012837 0.000001988 0.000001248 -0.000015711 -0.000003108 -0.000007320 0.000016657 0.000000842 -0.000001832 -0.000011442 -0.000000382 0.000001062 0.000012128 -0.000000526 0.000006748 0.000003665 0.000000443 -0.000000285 -0.000006037 284.1788999999998 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000176471 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.1788999999998 0 1 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4249.inp" -scrdir="/scratch/" chk=000176471-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 000176471 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 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000055 0.087939 0.027359 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.975911e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1743.5222268268 256 600 256 80 80 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 40 40 40 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 0 284.1788999999998 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.655009 0.000000 7.061946 2.825445 0.000000 4.778417 8.669101 11.311482 0.000000 7.922999 4.884900 2.824904 12.203615 0.000000 2.512615 2.844681 4.989416 6.471722 5.785363 0.000000 2.972017 4.122056 6.119710 5.778205 6.591219 1.550133 0.000000 1.479325 3.738255 5.821167 6.097775 6.471271 1.547480 2.512919 0.000000 3.837482 2.421493 3.750233 7.968883 4.262975 1.522774 2.575392 2.515689 0.000000 2.485503 5.103615 7.419108 4.255134 8.055242 2.533713 1.523499 2.846280 3.903700 0.000000 1.405996 5.286772 7.768710 3.695301 8.567872 2.859586 2.565220 2.450771 4.340275 1.424584 0.000000 4.749266 1.407174 2.432264 8.945861 3.722122 2.558618 3.750844 3.514014 1.426217 5.012783 5.367281 0.000000 4.591430 3.706625 4.236325 8.607501 3.749662 2.565230 3.112938 3.195640 1.415568 4.498093 5.035848 2.436328 0.000000 3.739506 6.245881 8.536022 3.745485 9.128391 3.841466 2.566124 4.255661 5.116474 1.413700 2.424618 6.189382 5.618719 0.000000 2.382518 6.510445 9.093744 2.397640 9.972585 4.251857 3.871201 3.719057 5.743890 2.476920 1.411591 6.720655 6.432238 2.816366 0.000000 6.049147 2.467842 1.407147 10.326436 2.417141 3.875653 4.947559 4.712917 2.484164 6.309938 6.713988 1.425164 2.829977 7.453382 8.086976 0.000000 5.916985 4.229797 3.760341 10.016565 2.474360 3.866198 4.459007 4.472406 2.465677 5.887458 6.436438 2.824736 1.409296 6.961500 7.833746 2.456880 0.000000 4.224878 7.324159 9.767950 2.479185 10.464014 4.975903 3.872893 5.108413 6.359115 2.472831 2.821256 7.404091 6.902951 1.410671 2.455832 8.719769 8.274921 0.000000 3.680363 7.423953 10.003351 1.409123 10.831030 5.125414 4.370553 4.877125 6.608354 2.847167 2.431601 7.618593 7.237691 2.434333 1.407294 8.984763 8.644946 1.417963 0.000000 6.541635 3.750893 2.480734 10.797343 1.410172 4.376202 5.217626 5.101198 2.853717 6.663910 7.161002 2.452843 2.441488 7.770262 8.566273 1.421362 1.411876 9.088217 9.427342 0.000000 5.838082 1.481343 2.931703 9.378564 5.353588 3.969350 4.955363 5.070044 3.574785 5.915331 6.262565 2.467369 4.776314 6.852196 7.409732 3.092183 5.130926 7.925452 8.159608 4.436339 0.000000 7.868798 3.918336 1.480978 12.346578 2.961063 6.039684 7.288416 6.598155 4.781265 8.550004 8.747302 3.562253 5.093760 9.751379 10.051416 2.453804 4.416096 10.949184 11.070031 3.093325 4.166078 0.000000 2.700670 2.312814 4.891401 6.427187 6.206525 1.104633 2.178387 2.147643 2.141994 2.833734 3.025698 2.601161 3.445610 4.031270 4.280703 4.024126 4.606216 5.054660 5.140884 4.833830 3.276814 5.996075 0.000000 3.507584 4.779654 6.390168 6.255407 6.372165 2.188617 1.109396 2.859171 2.756846 2.168207 3.163140 4.103437 2.745753 3.012426 4.419322 5.094894 4.051741 4.310015 4.869640 5.056208 5.685327 7.488522 3.091096 0.000000 3.920483 4.115298 6.001191 6.254943 6.577894 2.187420 1.106078 3.475331 2.884658 2.169780 3.395541 3.806859 3.474775 2.747338 4.584338 4.933380 4.655818 4.123428 4.863544 5.265928 4.633025 7.303233 2.476568 1.771924 0.000000 2.112276 4.543773 6.257294 6.369818 6.421381 2.198613 2.759900 1.109966 2.813653 3.149383 2.876461 4.014924 2.971448 4.473871 4.077900 5.021022 4.221683 5.339046 5.162329 5.101965 5.900313 6.955922 3.081759 2.660205 3.809019 0.000000 2.053435 3.468076 5.447636 6.829449 6.296136 2.204018 3.490719 1.101295 2.759367 3.870707 3.308974 3.384611 3.524245 5.278022 4.433550 4.484284 4.591131 6.065687 5.699566 4.996991 4.893962 6.037434 2.502873 3.860535 4.344997 1.804159 0.000000 4.416592 4.592323 5.331716 8.128446 4.631438 2.776434 2.895363 3.154128 2.176471 4.136774 4.710767 3.433964 1.095402 5.175402 6.047987 3.925243 2.161610 6.418922 6.779008 3.426352 5.688612 6.157594 3.824571 2.189166 3.429347 2.615012 3.716341 0.000000 4.640342 6.478988 8.563869 4.639803 9.022921 4.216089 2.761629 4.909779 5.277404 2.165853 3.419963 6.320372 5.666454 1.097137 3.913458 7.486088 6.914246 2.167784 3.427299 7.724374 6.936091 9.853690 4.441978 3.056183 2.569246 5.068312 5.948037 5.228849 0.000000 2.586816 6.919375 9.521478 2.615360 10.481143 4.856340 4.741348 4.048795 6.311457 3.463122 2.176913 7.211778 7.026714 3.908871 1.092522 8.566396 8.399680 3.447615 2.176494 9.087889 7.884515 10.366618 4.831540 5.274708 5.520362 4.420405 4.547995 6.677427 5.005959 0.000000 6.644404 5.327297 4.653796 10.604993 2.727586 4.743446 5.138878 5.223071 3.456635 6.528944 7.113898 3.922370 2.179128 7.526421 8.481352 3.450592 1.097654 8.832498 9.245030 2.177998 6.203760 5.147152 5.578565 4.529760 5.359355 4.773787 5.397918 2.489364 7.422087 9.057803 0.000000 5.321881 8.239359 10.642954 2.748617 11.302435 5.956308 4.747807 6.180149 7.286530 3.462340 3.918398 8.317635 7.782664 2.182267 3.451858 9.607627 9.123039 1.097155 2.192442 9.950016 8.730842 11.873308 6.016214 5.116185 4.836193 6.376494 7.150523 7.269988 2.500310 4.357797 9.638704 0.000000 5.937285 2.131957 3.513142 9.095157 5.576638 3.897818 4.557338 5.222756 3.598582 5.546157 6.119472 2.771070 4.733205 6.314872 7.264081 3.457894 5.162101 7.436563 7.846887 4.623168 1.107225 4.901627 3.248994 5.292908 4.014511 6.004101 5.277553 5.557091 6.253610 7.871043 6.188448 8.153579 0.000000 6.749076 2.134367 2.233354 10.452836 4.860883 4.785251 5.805054 5.846571 4.090607 6.881835 7.251214 2.773632 5.102421 7.838173 8.440043 2.857817 5.157064 8.960102 9.216815 4.200415 1.101546 3.404039 4.231261 6.416611 5.469557 6.588829 5.579741 6.110695 7.866286 8.899258 6.184148 9.761481 1.812470 0.000000 5.929997 2.059985 3.796594 9.245699 6.362611 4.447049 5.453027 5.391379 4.347361 6.180386 6.364288 3.340932 5.650371 7.080025 7.369424 4.066995 6.113087 8.009195 8.125299 5.447190 1.100615 4.843710 3.556560 6.307227 5.174798 6.340445 5.138247 6.506403 7.261661 7.753019 7.200843 8.808425 1.807609 1.814706 0.000000 8.313938 5.691554 3.805601 12.518671 0.989127 6.224035 6.887580 6.845426 4.719027 8.357135 8.914788 4.431560 3.923511 9.388400 10.317858 3.251737 2.524901 10.733934 11.141726 1.982591 6.226390 3.891183 6.777138 6.512554 6.908912 6.640689 6.750107 4.630438 9.240938 10.849505 2.353978 11.546901 6.367857 5.792444 7.255382 0.000000 5.605237 9.296687 11.915151 0.989059 12.765624 7.083022 6.227113 6.852073 8.559100 4.720434 4.411597 9.551496 9.160499 3.928846 3.235285 10.922748 10.562153 2.531600 1.984175 11.366995 9.917362 13.013064 7.043098 6.667883 6.582522 7.094599 7.646353 8.649836 4.651743 3.585230 11.121496 2.379103 9.540571 10.996044 9.802049 13.058544 0.000000 8.432925 4.733482 2.134357 12.946026 2.291040 6.532334 7.685086 7.074922 5.144405 9.024680 9.292190 4.098398 5.157543 10.212815 10.636072 2.781780 4.214443 11.460317 11.637838 2.890011 5.038106 1.102327 6.646973 7.734055 7.708248 7.277085 6.575828 6.174013 10.256993 10.985205 4.741580 12.371524 5.642980 4.279332 5.815879 3.112802 13.597320 0.000000 7.362735 3.817577 2.132529 11.967035 3.514991 5.818688 7.193406 6.132877 4.680482 8.348281 8.371678 3.559615 5.054895 9.628577 9.627972 2.732705 4.538770 10.754071 10.738722 3.408102 4.360490 1.106367 5.781186 7.413982 7.362092 6.496984 5.431907 6.067056 9.850848 9.840109 5.294939 11.730619 5.221694 3.793364 4.902648 4.368940 12.692409 1.814671 0.000000 8.638734 4.420888 2.060543 13.023948 3.845207 6.832397 8.082485 7.446152 5.657132 9.309145 9.500526 4.335282 6.088775 10.475167 10.769202 3.332469 5.445502 11.651340 11.770676 4.086839 4.354049 1.100640 6.648712 8.369612 8.015829 7.895578 6.856062 7.168807 10.564005 11.068843 6.182271 12.556453 5.133741 3.429815 4.890087 4.770639 13.682652 1.810596 1.807583 0.000000 C17H18O5 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 0 284.1788999999998 AuxInfo=1/0/N:21,22,14,18,13,17,7,15,8,10,6,19,9,20,11,12,16,4,5,2,3,1/CRV:3.3,4.3,5.3,6.3,8.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:40OOOOOCCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s6;s6;s7;s1s10;s2s9;s9;s10;s11;s3s12;s13;s14;s4s15s18;s5s16s17;s2;s3;s6;s7;s7;s8;s8;s13;s14;s15;s17;s18;s21;s21;s21;s5;s4;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7640616 0.1148028 0.1094569 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= 14196 NPrTT= 72906 LenC2= 11888 LenP2D= 37648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.04D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 243 243 243 244 244 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1033.07001315900 -1033.15633172533 -0.086318566330 -1033.34411401924 -0.187782293907 -1033.36481509877 -0.020701079531 -1033.37419884683 -0.009383748060 -1033.37569348402 -0.001494637189 -1033.37574166939 -0.000048185376 -1033.37575064878 -0.000008979390 -1033.37580662536 -0.000055976576 -1033.37580673464 -0.000000109276 -1033.37580708314 -0.000000348502 -1033.37580730477 -0.000000221633 -1033.37580731683 -0.000000012063 -1033.37580731729 -0.000000000456 -1033.37580731735 -0.000000000063 -1033.37580731737 -0.000000000015 -1033.37580732 16 1.028462386353e+03 -5.901615048815e+03 2.096254628317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588926. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.32D+02 8.55D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.52D+02 1.84D+00. 120 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.09D-01 5.68D-02. 120 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 2.52D-04 1.47D-03. 86 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 3.83D-08 2.26D-05. 9 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 4.75D-12 1.90D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 2.04D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 578 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.742 -11.145 172.623 10.371 7.645 146.572 495.855 -27.368 330.981 9.257 28.708 281.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3751S 2017-09-20T21:08:31.000+02:00 -18.80423 -18.78438 -18.78331 -18.77932 -18.77900 -9.97582 -9.96451 -9.96412 -9.96063 -9.95496 -9.94523 -9.93822 -9.93423 -9.91587 -9.91521 -9.91239 -9.90932 -9.90367 -9.90300 -9.90246 -9.89846 -9.89001 -0.98384 -0.96203 -0.96148 -0.95680 -0.94364 -0.78458 -0.76986 -0.73868 -0.68928 -0.68834 -0.67704 -0.65981 -0.63357 -0.61659 -0.60063 -0.58521 -0.56188 -0.54862 -0.53809 -0.51177 -0.49516 -0.48010 -0.46189 -0.45200 -0.44077 -0.43549 -0.42653 -0.42123 -0.41152 -0.40817 -0.39354 -0.38863 -0.38715 -0.38071 -0.37760 -0.37626 -0.36074 -0.35972 -0.35415 -0.34774 -0.33764 -0.33592 -0.32207 -0.32082 -0.30977 -0.30570 -0.29532 -0.29422 -0.28413 -0.27576 -0.26009 -0.25492 -0.23932 -0.23652 -0.19827 -0.19345 -0.19282 -0.17857 -0.04041 -0.03350 -0.02715 -0.01177 0.01224 0.03694 0.03862 0.05989 0.06743 0.07701 0.08703 0.09739 0.10399 0.10862 0.11577 0.12258 0.12530 0.13582 0.14017 0.14716 0.15140 0.15455 0.15940 0.16390 0.17120 0.17603 0.18037 0.18213 0.18622 0.18887 0.19073 0.19773 0.20243 0.20917 0.21632 0.22256 0.22631 0.23307 0.24095 0.25210 0.25881 0.26357 0.26889 0.27298 0.28101 0.28847 0.29353 0.30223 0.30672 0.31544 0.31636 0.31807 0.32603 0.32983 0.33352 0.34280 0.34595 0.35368 0.35658 0.36572 0.37331 0.37748 0.38504 0.38818 0.39466 0.40380 0.40732 0.41094 0.41927 0.42443 0.42901 0.43011 0.43815 0.44044 0.44904 0.45345 0.46933 0.47437 0.47828 0.49709 0.51153 0.51288 0.52237 0.52987 0.54872 0.55807 0.56462 0.58486 0.59495 0.60735 0.61331 0.63050 0.63201 0.65854 0.66326 0.68677 0.70329 0.71297 0.71533 0.72551 0.74051 0.75047 0.75503 0.78636 0.79801 0.81214 0.83480 0.85987 0.86662 0.87548 0.88198 0.89362 0.90539 0.91754 0.92162 0.92682 0.93323 0.94544 0.96600 0.97858 0.98683 0.99261 0.99719 1.02036 1.03436 1.03992 1.06397 1.07355 1.08206 1.10833 1.11262 1.12128 1.12598 1.14068 1.15070 1.16665 1.17963 1.18038 1.18741 1.19593 1.20459 1.22586 1.24610 1.27547 1.32874 1.39890 1.42778 1.43985 1.47833 1.70526 1.71314 1.74495 1.77218 1.81738 22.27067 22.36388 22.52471 22.52612 22.53286 22.54914 22.57481 22.57978 22.59160 22.63502 22.66319 22.68083 22.69637 22.71561 22.71960 22.78907 22.79214 41.50740 41.52194 41.55850 41.56552 41.57904 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 O O O O O 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 -0.253341 -0.289683 -0.307241 -0.437223 -0.443274 -0.269785 -0.575109 -0.354311 0.470373 0.374027 0.190243 -0.025903 -0.409158 -0.385496 -0.522827 0.098964 -0.416063 -0.429449 0.326099 0.199166 -0.522173 -0.519228 0.292136 0.220135 0.237036 0.204416 0.244210 0.233892 0.229338 0.272236 0.218322 0.217156 0.211659 0.269898 0.229702 0.360963 0.350833 0.262323 0.218624 0.228513 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 O O O O O C C C C C C C C C C C C C C C C C -0.253341 -0.289683 -0.307241 -0.086390 -0.082311 0.022351 -0.117938 0.094315 0.470373 0.374027 0.190243 -0.025903 -0.175266 -0.156158 -0.250591 0.098964 -0.197741 -0.212293 0.326099 0.199166 0.189086 0.190232 0.00000 1.14306263e+00 -1.13144398e+00 -8.95014470e-01 3.07742324e+02 -1.11449476e+01 1.72622958e+02 1.03707229e+01 7.64486654e+00 1.46572003e+02 -11.1446 -1.2868 0.0005 0.0007 0.0008 3.2866 10.3395 30.2560 39.2597 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7206 30.2238 39.2556 73.3761 82.3912 89.6342 113.6532 117.9825 143.6885 157.3584 164.6013 179.3367 206.8308 218.3214 249.5383 267.1923 281.2455 293.4145 325.8754 327.5876 340.7363 342.0362 380.4670 387.0771 422.3397 440.6689 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