Gaussian 09 GINC-KIMIK2022 CBGUSER 000105453 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 463.1801351999997 0 1 AuxInfo=1/0/N:29,28,23,22,25,27,26,20,21,19,24,18,6,7,8,9,4,5,10,11,12,2,3,17,16,13,14,15,1/E:(13,14)(15,16)(17,18)(19,20,21)(22,23)(26,27)/CRV:1.3,6.3,7.3,25.1,26.1,27.1/rA:41SFFFFFFFFFFFO1O1OO1NCCCCCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;;;s1;s1s2s3;s4s5s18;s6s7s19;s8s9s20;s17;s17;s10s11s12s21;s15s22;s15s16;s26;s27;s27;s22;s22;s23;s23;s23;s25;s25;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8798.inp" -scrdir="/scratch/" chk=000105453.chk nprocshared=4 mem=7GB #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 000105453 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 32 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 2 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 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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 25 25 26 27 27 28 28 28 29 29 13 14 17 18 18 18 19 19 20 20 21 21 24 24 24 25 26 26 22 23 19 20 21 24 25 30 31 32 33 34 35 36 27 28 29 37 38 39 40 41 1.4511 1.451 1.7162 1.7939 1.3586 1.3589 1.3568 1.3578 1.3638 1.3593 1.3587 1.3638 1.348 1.3528 1.3493 1.4219 1.3651 1.2229 1.4831 1.483 1.5243 1.523 1.521 1.508 1.5177 1.0958 1.0947 1.0935 1.0944 1.0934 1.0961 1.0963 1.4895 1.4981 1.3411 1.0948 1.095 1.0951 1.0854 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 13 13 14 14 17 25 1 1 22 1 1 1 2 2 3 4 4 4 5 5 18 6 6 6 7 7 19 8 8 8 9 9 20 17 17 17 25 25 30 17 17 17 32 32 33 10 10 10 11 11 12 15 15 15 22 22 35 15 15 16 26 26 28 27 27 27 37 37 38 27 27 40 1 1 1 1 1 1 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 14 17 18 17 18 18 26 22 23 23 2 3 19 3 19 19 5 18 20 18 20 20 7 19 21 19 21 21 9 20 24 20 24 24 25 30 31 30 31 31 32 33 34 33 34 34 11 12 21 12 21 21 22 35 36 35 36 36 16 27 27 28 29 29 37 38 39 38 39 39 40 41 41 120.1159 108.8958 107.8252 108.9319 107.8167 101.6828 116.0604 118.6637 118.6378 112.2816 109.897 109.9578 112.2049 106.6416 109.0741 108.9017 106.8957 108.6585 109.3607 109.1954 108.9453 113.5716 106.129 108.4561 107.0625 109.0816 108.8976 116.7007 106.1448 109.3045 108.6994 107.4802 107.6428 117.0284 109.5968 110.6086 110.3985 110.4128 109.1601 106.6174 110.7038 109.6849 111.1029 107.088 109.3273 108.8309 107.1519 108.1127 112.0879 107.6351 110.2334 111.4197 109.3968 109.315 109.407 109.2955 110.5468 108.86 125.5138 109.9352 124.551 120.3177 117.3161 122.3663 110.6041 110.2967 112.0023 108.5114 107.7399 107.5552 120.9763 122.2186 116.8044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 18 18 13 13 13 14 14 14 17 17 17 26 26 26 25 25 1 1 1 23 23 23 1 1 1 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 19 19 19 8 8 8 9 9 9 20 20 20 17 17 17 30 30 30 31 31 31 15 15 16 16 26 26 26 29 29 29 26 26 28 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 27 27 27 27 27 27 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 26 26 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 29 22 23 22 23 22 23 2 3 19 2 3 19 2 3 19 22 35 36 16 27 25 30 31 25 30 31 32 33 34 32 33 34 4 5 20 4 5 20 4 5 20 6 7 21 6 7 21 6 7 21 8 9 24 8 9 24 8 9 24 10 11 12 10 11 12 10 11 12 15 35 36 15 35 36 15 35 36 28 29 28 29 37 38 39 37 38 39 40 41 40 41 -164.0832 53.6506 -31.3905 -173.6567 82.2652 -60.001 -172.911 -55.8168 65.5476 56.0217 173.1159 -65.5197 -58.4633 58.631 179.9954 179.9991 -60.3561 58.7643 0.0052 -179.9472 121.5139 -116.52 1.2429 -93.9697 27.9964 145.7593 -35.9821 -153.9409 85.6932 179.4914 61.5327 -58.8333 -56.0456 60.2097 -177.9893 -178.057 -61.8017 59.9993 65.9228 -177.822 -56.0209 179.3919 -65.4358 58.4541 62.8847 178.057 -58.0531 -59.0553 56.1169 -179.9931 -177.6067 -62.8222 58.334 68.0491 -177.1663 -56.0102 -55.9349 58.8496 -179.9942 56.934 176.194 -64.3715 -57.6293 61.6307 -178.9348 -178.7002 -59.4402 59.9943 -61.5382 178.805 59.004 176.3785 56.7217 -63.0793 59.4845 -60.1724 -179.9734 29.9495 -150.0493 -150.0034 29.9977 -67.1156 52.9302 172.6856 112.8833 -127.071 -7.3156 179.9698 0.2937 -0.0291 -179.7052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 41 41 41 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= 20503 NPrTT= 106674 LenC2= 15246 LenP2D= 45817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.56D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00308 0.00460 0.00487 0.00514 0.00547 0.00644 0.00710 0.00878 0.00903 0.01035 0.01151 0.01293 0.01451 0.02767 0.02882 0.02909 0.04463 0.05046 0.05266 0.05320 0.05464 0.05657 0.05843 0.05992 0.06806 0.06949 0.07202 0.07245 0.07311 0.07370 0.07514 0.07687 0.07904 0.08630 0.08928 0.09029 0.09050 0.09240 0.10916 0.11488 0.12130 0.12868 0.13555 0.13763 0.14306 0.14741 0.14916 0.15708 0.15974 0.15987 0.16005 0.16016 0.16047 0.16142 0.16483 0.17841 0.18613 0.18793 0.19520 0.19897 0.21179 0.22195 0.22730 0.23032 0.24017 0.24379 0.24874 0.24997 0.25046 0.25129 0.25170 0.25475 0.25733 0.26071 0.26595 0.27760 0.28305 0.30358 0.30692 0.31015 0.32330 0.32518 0.32713 0.33640 0.34054 0.34162 0.34215 0.34233 0.34264 0.34344 0.34407 0.34432 0.34562 0.34626 0.34980 0.35266 0.35390 0.35629 0.38637 0.46511 0.49498 0.51251 0.51622 0.52085 0.52301 0.53158 0.53298 0.53457 0.54044 0.55066 0.55441 0.55806 0.57678 0.63204 0.94613 0.95256 RFO step: Lambda=-9.95586943D-08. 1 2 3 0.00187076 0.00000117 0.00000000 0.00000118 0.00000098 0.00000098 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.05066 3.05672 3.42505 4.09595 2.66501 2.63313 2.66756 2.67997 2.67580 2.67153 2.66922 2.66549 2.64201 2.64893 2.63825 2.78428 2.66463 2.37493 2.78712 2.78603 2.92365 2.98428 2.97659 2.97707 2.91465 2.09849 2.08778 2.08465 2.08833 2.09320 2.08338 2.08579 2.82909 2.86117 2.57463 2.08710 2.08887 2.08415 2.06949 2.07001 2.15334 1.88693 1.81315 1.87089 1.87658 1.84056 2.03354 2.01604 2.03090 2.10928 1.80655 1.85753 1.98840 1.90547 1.94456 1.95329 1.90322 1.88363 1.88301 1.87321 1.88929 2.02892 1.87870 1.89250 1.88803 1.89113 1.89834 2.01110 1.89081 1.90688 1.87612 1.89757 1.88267 2.00676 1.93239 1.94487 1.89160 1.90268 1.89009 1.90116 1.90717 1.87080 1.96257 1.87170 1.91833 1.93050 1.89189 1.88854 1.91041 1.89942 1.92990 1.94253 1.90897 1.85008 1.91516 1.90418 1.95884 1.92338 2.13672 1.93175 2.21466 2.07235 2.04221 2.16840 1.94120 1.93277 1.93094 1.86016 1.89881 1.89798 2.11588 2.10752 2.05977 -3.05665 0.59914 -0.70043 2.95537 1.29558 -1.33181 -2.09556 -0.08799 2.07302 1.87948 -2.39613 -0.23512 -0.11257 1.89500 -2.22718 1.72110 -2.51135 -0.43475 0.15022 -3.00213 2.38233 -1.78003 0.31166 -1.29833 0.82249 2.91418 -0.42954 -2.45240 1.70556 -3.02772 1.23260 -0.89262 -0.86264 1.18638 -2.97965 -2.89853 -0.84951 1.26765 1.24569 -2.98847 -0.87132 -2.79886 -0.76450 1.36609 1.42707 -2.82175 -0.69116 -0.68152 1.35284 -2.79975 -2.79360 -0.73324 1.37893 1.45377 -2.76906 -0.65689 -0.67294 1.38742 -2.78360 1.23509 -2.96503 -0.85166 -0.80042 1.28264 -2.88718 -2.92070 -0.83764 1.27572 -1.11097 -3.12741 1.01887 3.02673 1.01029 -1.12661 0.96062 -1.05582 3.09045 0.14235 -3.02139 -3.01060 0.10885 -1.05299 1.01203 3.11778 2.11247 -2.10569 0.00005 -3.12770 0.00763 -0.00960 3.12573 0.00002 0.00008 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00008 0.00001 0.00004 0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00007 0.00008 0.00007 0.00005 0.00001 -0.00002 -0.00007 0.00000 -0.00007 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00007 -0.00005 0.00001 0.00004 -0.00001 0.00015 -0.00005 -0.00003 -0.00007 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00007 0.00008 0.00008 0.00003 0.00008 -0.00014 -0.00005 -0.00016 -0.00015 0.00021 0.00002 0.00004 -0.00003 -0.00008 -0.00006 0.00011 -0.00009 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0.00025 0.00018 0.00018 0.00021 -0.00017 -0.00030 -0.00043 0.00001 -0.00013 -0.00026 0.00006 -0.00007 -0.00020 0.00026 0.00043 0.00044 0.00061 -0.00090 -0.00095 -0.00085 -0.00108 -0.00114 -0.00104 0.00001 -0.00004 0.00019 0.00015 0.00004 0.00010 -0.00020 -0.00008 -0.00002 0.00002 0.00003 -0.00009 0.00001 -0.00006 0.00008 -0.00001 0.00001 -0.00003 0.00000 -0.00004 -0.00006 -0.00005 0.00002 0.00005 0.00007 0.00010 -0.00008 -0.00005 0.00002 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00002 0.00003 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00002 0.00010 0.00001 -0.00005 -0.00013 -0.00009 -0.00001 0.00006 0.00002 -0.00010 0.00005 0.00004 -0.00003 0.00001 0.00003 0.00003 0.00000 -0.00003 0.00002 0.00005 -0.00007 0.00006 -0.00001 0.00000 0.00004 -0.00001 -0.00006 0.00003 0.00002 0.00000 0.00001 0.00007 -0.00011 0.00023 0.00003 -0.00011 -0.00009 0.00000 -0.00006 -0.00008 -0.00002 0.00000 0.00003 0.00000 0.00007 0.00007 0.00004 0.00000 0.00002 -0.00007 -0.00005 0.00022 -0.00025 0.00003 -0.00013 0.00007 0.00004 -0.00005 -0.00003 0.00008 0.00005 -0.00002 -0.00003 -0.00006 0.00007 -0.00001 0.00000 -0.00005 0.00005 0.00002 0.00000 -0.00002 0.00006 -0.00007 0.00011 -0.00002 0.00000 -0.00013 -0.00009 -0.00015 -0.00005 -0.00015 -0.00021 -0.00011 -0.00007 -0.00013 -0.00003 -0.00088 -0.00106 -0.00114 -0.00005 -0.00005 -0.00006 0.00000 -0.00013 0.00009 0.00015 0.00002 -0.00001 0.00001 -0.00007 -0.00014 -0.00012 -0.00020 0.00015 0.00020 0.00024 0.00026 0.00031 0.00034 0.00027 0.00032 0.00036 -0.00004 0.00004 0.00001 -0.00009 -0.00001 -0.00004 -0.00011 -0.00003 -0.00006 0.00000 0.00005 0.00007 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00001 -0.00008 -0.00004 -0.00009 -0.00014 -0.00010 -0.00016 -0.00013 -0.00009 -0.00015 -0.00001 0.00024 0.00023 -0.00013 0.00011 0.00011 -0.00001 0.00024 0.00024 0.00025 0.00037 0.00025 0.00037 -0.00082 -0.00081 -0.00071 -0.00095 -0.00094 -0.00084 0.00006 -0.00005 0.00019 0.00008 0.00008 0.00018 -0.00012 -0.00001 0.00003 0.00002 0.00001 -0.00016 0.00001 -0.00013 0.00010 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00002 -0.00011 0.00003 0.00009 0.00006 0.00025 -0.00013 -0.00008 -0.00005 0.00010 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00002 -0.00002 0.00002 0.00007 -0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00003 0.00008 0.00004 -0.00010 -0.00001 -0.00014 0.00002 -0.00014 -0.00026 0.00026 0.00006 0.00001 -0.00002 -0.00005 -0.00003 0.00011 -0.00012 -0.00001 0.00023 -0.00018 0.00002 0.00006 0.00005 0.00000 0.00005 -0.00019 0.00005 -0.00008 -0.00004 -0.00004 0.00007 0.00005 0.00022 0.00001 0.00004 -0.00030 0.00010 -0.00006 -0.00005 -0.00005 0.00010 -0.00005 0.00003 0.00002 0.00009 0.00000 -0.00006 -0.00001 -0.00006 0.00004 0.00022 -0.00013 -0.00014 -0.00014 0.00001 0.00018 -0.00010 -0.00005 0.00016 0.00010 -0.00003 -0.00007 -0.00013 0.00019 -0.00001 -0.00007 -0.00004 0.00007 0.00001 0.00000 -0.00001 -0.00017 0.00036 -0.00019 0.00034 -0.00015 0.00037 0.00169 0.00169 0.00186 0.00172 0.00172 0.00188 0.00166 0.00165 0.00182 -0.00030 -0.00043 -0.00036 -0.00082 -0.00065 0.00011 -0.00011 -0.00016 -0.00040 -0.00062 -0.00067 -0.00137 -0.00126 -0.00131 -0.00082 -0.00070 -0.00075 -0.00005 -0.00004 0.00014 0.00025 0.00027 0.00044 0.00029 0.00031 0.00048 0.00018 0.00024 0.00019 0.00015 0.00021 0.00016 0.00011 0.00017 0.00012 0.00017 0.00016 0.00025 0.00009 0.00007 0.00016 0.00017 0.00016 0.00024 0.00015 0.00019 0.00016 0.00008 0.00012 0.00009 0.00005 0.00009 0.00006 -0.00018 -0.00006 -0.00020 -0.00013 -0.00002 -0.00015 0.00006 0.00017 0.00003 0.00051 0.00080 0.00069 0.00098 -0.00171 -0.00176 -0.00156 -0.00203 -0.00208 -0.00188 0.00006 -0.00009 0.00037 0.00023 3.05074 3.05690 3.42493 4.09594 2.66504 2.63315 2.66757 2.67981 2.67582 2.67140 2.66932 2.66547 2.64202 2.64889 2.63824 2.78426 2.66465 2.37482 2.78715 2.78612 2.92371 2.98453 2.97646 2.97698 2.91460 2.09859 2.08776 2.08466 2.08832 2.09317 2.08338 2.08583 2.82911 2.86115 2.57465 2.08717 2.08885 2.08415 2.06950 2.07001 2.15328 1.88692 1.81318 1.87097 1.87662 1.84046 2.03354 2.01590 2.03092 2.10915 1.80630 1.85779 1.98846 1.90548 1.94454 1.95324 1.90319 1.88375 1.88290 1.87320 1.88952 2.02873 1.87872 1.89257 1.88808 1.89113 1.89840 2.01091 1.89086 1.90680 1.87609 1.89753 1.88274 2.00681 1.93261 1.94488 1.89164 1.90239 1.89019 1.90110 1.90712 1.87075 1.96268 1.87165 1.91835 1.93051 1.89199 1.88854 1.91035 1.89941 1.92984 1.94256 1.90919 1.84995 1.91502 1.90404 1.95885 1.92356 2.13661 1.93170 2.21482 2.07245 2.04218 2.16833 1.94107 1.93296 1.93093 1.86009 1.89877 1.89805 2.11589 2.10751 2.05976 -3.05682 0.59950 -0.70061 2.95571 1.29543 -1.33143 -2.09387 -0.08630 2.07488 1.88120 -2.39441 -0.23324 -0.11091 1.89666 -2.22536 1.72079 -2.51177 -0.43512 0.14939 -3.00279 2.38244 -1.78015 0.31150 -1.29873 0.82187 2.91352 -0.43092 -2.45366 1.70426 -3.02854 1.23190 -0.89337 -0.86269 1.18635 -2.97951 -2.89828 -0.84924 1.26808 1.24599 -2.98816 -0.87084 -2.79869 -0.76426 1.36628 1.42722 -2.82154 -0.69101 -0.68141 1.35301 -2.79964 -2.79342 -0.73308 1.37918 1.45385 -2.76899 -0.65673 -0.67277 1.38757 -2.78336 1.23524 -2.96484 -0.85150 -0.80034 1.28276 -2.88709 -2.92065 -0.83755 1.27579 -1.11114 -3.12747 1.01867 3.02661 1.01028 -1.12677 0.96067 -1.05565 3.09049 0.14286 -3.02059 -3.00991 0.10983 -1.05471 1.01027 3.11621 2.11044 -2.10777 -0.00183 -3.12764 0.00754 -0.00922 3.12596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000016 0.006108 0.001871 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.980999e-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 1 1 1 1 2 3 4 5 6 7 8 9 10 11 12 15 15 16 17 17 18 19 20 21 22 22 22 23 23 23 25 25 26 27 27 28 28 28 29 29 13 14 17 18 18 18 19 19 20 20 21 21 24 24 24 25 26 26 22 23 19 20 21 24 25 30 31 32 33 34 35 36 27 28 29 37 38 39 40 41 1.6143 1.6175 1.8125 2.1675 1.4103 1.3934 1.4116 1.4182 1.416 1.4137 1.4125 1.4105 1.3981 1.4018 1.3961 1.4734 1.4101 1.2568 1.4749 1.4743 1.5471 1.5792 1.5751 1.5754 1.5424 1.1105 1.1048 1.1032 1.1051 1.1077 1.1025 1.1038 1.4971 1.5141 1.3624 1.1044 1.1054 1.1029 1.0951 1.0954 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 13 13 14 14 17 25 1 1 22 1 1 1 2 2 3 4 4 4 5 5 18 6 6 6 7 7 19 8 8 8 9 9 20 17 17 17 25 25 30 17 17 17 32 32 33 10 10 10 11 11 12 15 15 15 22 22 35 15 15 16 26 26 28 27 27 27 37 37 38 27 27 40 1 1 1 1 1 1 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 14 17 18 17 18 18 26 22 23 23 2 3 19 3 19 19 5 18 20 18 20 20 7 19 21 19 21 21 9 20 24 20 24 24 25 30 31 30 31 31 32 33 34 33 34 34 11 12 21 12 21 21 22 35 36 35 36 36 16 27 27 28 29 29 37 38 39 38 39 39 40 41 41 123.3774 108.1129 103.8858 107.1939 107.5204 105.4563 116.5135 115.5107 116.3622 120.853 103.5079 106.4288 113.9269 109.1756 111.415 111.9153 109.0466 107.9243 107.8887 107.3272 108.2483 116.2484 107.6416 108.4324 108.176 108.3538 108.767 115.2275 108.3354 109.2561 107.494 108.7228 107.8693 114.9787 110.7179 111.4326 108.3805 109.0158 108.2943 108.9285 109.273 107.1888 112.4471 107.2405 109.912 110.6092 108.3975 108.2052 109.4583 108.8285 110.575 111.2986 109.3761 106.0018 109.7308 109.1016 112.2331 110.2014 122.4249 110.6813 126.8905 118.7367 117.0098 124.2402 111.2223 110.7395 110.6348 106.5793 108.794 108.7463 121.2307 120.752 118.0163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 14 14 18 18 13 13 13 14 14 14 17 17 17 26 26 26 25 25 1 1 1 23 23 23 1 1 1 22 22 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 6 6 6 7 7 7 19 19 19 8 8 8 9 9 9 20 20 20 17 17 17 30 30 30 31 31 31 15 15 16 16 26 26 26 29 29 29 26 26 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 27 27 27 27 27 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 25 25 25 26 26 22 22 22 22 22 22 23 23 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 28 28 29 29 29 22 23 22 23 22 23 2 3 19 2 3 19 2 3 19 22 35 36 16 27 25 30 31 25 30 31 32 33 34 32 33 34 4 5 20 4 5 20 4 5 20 6 7 21 6 7 21 6 7 21 8 9 24 8 9 24 8 9 24 10 11 12 10 11 12 10 11 12 15 35 36 15 35 36 15 35 36 28 29 28 29 37 38 39 37 38 39 40 41 40 -175.1333 34.3283 -40.1314 169.3302 74.2314 -76.307 -120.0668 -5.0414 118.7752 107.6865 -137.2881 -13.4715 -6.4498 108.5756 -127.6078 98.6116 -143.8896 -24.9096 8.6069 -172.0096 136.4974 -101.9885 17.8566 -74.3889 47.1252 166.9703 -24.611 -140.5124 97.7216 -173.4758 70.6228 -51.1432 -49.4254 67.9748 -170.7213 -166.0734 -48.6732 72.6308 71.373 -171.2269 -49.9229 -160.3631 -43.8026 78.2712 81.7649 -161.6746 -39.6008 -39.0483 77.5121 -160.4141 -160.0613 -42.0115 79.0069 83.2946 -158.6555 -37.6371 -38.5568 79.493 -159.4886 70.7657 -169.8837 -48.7968 -45.8605 73.4901 -165.423 -167.344 -47.9934 73.0936 -63.6538 -179.1873 58.3768 173.4191 57.8856 -64.5502 55.0392 -60.4943 177.0699 8.156 -173.1129 -172.4945 6.2366 -60.3319 57.9853 178.6354 121.0356 -120.6472 0.003 -179.204 0.4371 -0.5499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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2.155830 3.688047 5.125064 6.083550 7.400880 2.840153 1.107674 8.654995 3.634538 4.663342 5.926043 6.695243 6.590586 2.622310 3.772508 1.810030 1.819317 0.000000 4.818562 5.188549 6.953903 7.100670 5.627169 7.601091 8.779300 8.407802 7.865063 10.493698 10.224221 10.678262 6.077656 4.705859 2.069265 3.676553 3.426732 5.819559 6.450375 7.711358 8.372327 2.169622 4.208582 9.906804 1.102476 3.266214 4.432195 4.631409 5.622202 2.480876 2.484239 5.215123 4.001515 4.445777 0.000000 4.502782 5.057908 6.551275 7.337610 6.232469 7.767626 8.858792 9.087682 8.599490 11.195406 10.586282 11.096363 5.382801 4.911736 2.118288 2.321419 2.761888 5.693344 6.704033 7.980708 8.930138 2.210305 2.970483 10.416689 1.103751 2.534065 4.006648 4.766001 4.910378 2.571981 3.099372 3.963173 2.424449 3.316785 1.809457 0.000000 5.581377 7.619176 8.452091 7.698503 7.199624 9.858882 10.137840 9.418524 9.875415 12.109698 12.203234 11.864080 6.354628 4.701340 2.640932 4.123302 5.124833 7.452355 7.833830 9.378809 9.957399 4.795917 6.185880 11.505660 4.040727 2.895049 2.173205 1.104444 3.272468 5.808602 4.485758 6.650359 5.896490 7.039842 4.233110 4.700845 0.000000 4.157384 6.534044 7.016738 6.175056 6.061144 8.655085 8.665130 8.150095 8.842758 10.939282 10.939686 10.455763 4.819757 3.204844 2.726647 4.045453 4.172306 6.114520 6.480383 8.051935 8.721390 4.212793 5.338774 10.227246 4.013577 2.871434 2.167851 1.105381 3.265628 5.304634 3.792158 5.602366 5.302809 6.258559 4.506848 4.748893 1.771546 0.000000 5.772760 8.255132 8.621099 7.815908 7.843192 10.424773 10.335730 9.818199 10.610486 12.646975 12.690080 12.103579 6.141893 4.926773 3.822846 4.613973 5.689628 7.820935 8.224512 9.796677 10.460767 5.792570 6.651673 11.946273 5.277917 3.517818 2.164642 1.102884 2.670985 6.887306 5.496866 6.834473 6.401503 7.647596 5.723258 5.825852 1.794713 1.794940 0.000000 6.419448 8.945050 9.106945 9.016022 9.218323 11.380158 11.302166 11.386049 12.067021 14.171062 13.865106 13.420569 6.296447 6.161770 4.532617 3.974476 6.057587 8.582618 9.351113 10.912045 11.844901 6.528873 6.511053 13.299596 5.860593 3.459265 2.145400 2.799974 1.095128 7.581382 6.630992 6.504854 5.992504 7.582775 6.551406 5.967482 3.571725 3.569913 2.468624 0.000000 5.990292 8.204183 8.501923 8.981258 9.003346 10.831446 11.002898 11.428774 11.814234 14.062674 13.506004 13.346738 5.815517 6.160271 4.005550 2.557598 5.221620 8.059340 9.076261 10.584515 11.665969 5.786975 5.313527 13.118691 5.027426 2.631867 2.140643 3.536477 1.095404 6.718006 6.194153 5.349123 4.592168 6.333703 5.841561 4.815559 4.192324 4.178540 3.762732 1.877813 0.000000 0.3917809 0.0634755 0.0624139 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 20503 NPrTT= 106674 LenC2= 15185 LenP2D= 45339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.83D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 292 292 292 292 292 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2313.18087031302 -2311.44460369835 1.736266614667 -2313.51775496796 -2.073151269609 -2313.81214363194 -0.294388663982 -2313.93031250516 -0.118168873218 -2314.03951925870 -0.109206753540 -2314.04616974239 -0.006650483692 -2314.04881418693 -0.002644444542 -2314.04903806500 -0.000223878069 -2314.04906051658 -0.000022451580 -2314.04906719578 -0.000006679194 -2314.04911578928 -0.000048593502 -2314.04911837518 -0.000002585898 -2314.04911736264 0.000001012531 -2314.04911883848 -0.000001475836 -2314.04911889597 -0.000000057491 -2314.04911889833 -0.000000002354 -2314.04911889861 -0.000000000286 -2314.04911889872 -0.000000000108 -2314.04911889883 -0.000000000107 -2314.04911890 20 2.308864815177e+03 -1.278359272500e+04 4.504654535109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.97337593e-01 -1.35729537e+00 2.45470285e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 9 9 9 9 9 9 9 9 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.032749827 -0.096565871 0.014951632 -0.011988028 -0.015097358 0.043832990 0.003873712 -0.031848799 -0.033265526 0.003319059 0.014927493 -0.046683709 -0.010729385 0.031694307 0.034198589 -0.004441436 -0.014778398 0.046255149 0.011441050 -0.032699573 -0.035355043 0.006960626 0.015360644 -0.046689399 -0.004890915 0.032309905 0.035907157 0.026800995 0.035731853 -0.004853383 -0.001684480 -0.017438652 0.044120246 0.010823658 -0.032367720 -0.033436153 0.011303164 0.039214321 -0.163712207 -0.039777606 0.111386177 0.122133546 0.017447357 0.015263249 -0.003746861 -0.026422123 -0.039647555 0.011449011 -0.017144037 -0.041840656 0.008766932 0.057338282 0.002992134 0.009401556 0.006520382 -0.012397029 0.004448757 0.006028352 0.004609079 0.001039701 -0.010104397 0.004225408 -0.001574469 -0.002389242 0.016290526 -0.001258436 -0.001122158 0.007252209 -0.007118530 -0.000752309 -0.008348133 0.004258793 0.007660611 -0.025000584 0.006478570 0.003740738 0.043580825 -0.012409972 0.004533650 0.002025904 -0.003836153 0.004265078 0.000497254 -0.000996564 -0.015594110 0.006146472 0.005772152 0.001174254 -0.007543867 0.000092586 0.001263490 0.006644059 0.003323518 0.001692424 0.002152235 -0.005193355 -0.006675371 -0.000353644 0.000641349 0.005000211 -0.007334178 0.002313747 -0.003718443 -0.005395508 0.005599167 -0.003897053 -0.005826830 -0.002593291 0.007843023 -0.001059562 0.000477040 0.004933218 -0.002779548 -0.005140368 -0.004037698 0.004183887 0.000294036 -0.001842867 0.006706897 -0.001259955 -0.004001845 -0.004871376 0.003367149 0.163712207 0.029422981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2314.17804450507 -2314.17806508768 -0.000020582615 -2314.17806051111 0.000004576571 -2314.17806549466 -0.000004983545 -2314.17806561143 -0.000000116768 -2314.17806562059 -0.000000009160 -2314.17806562958 -0.000000008994 -2314.17806562994 -0.000000000361 -2314.17806562991 0.000000000030 -2314.17806563008 -0.000000000173 -2314.17806563 10 2.305137987188e+03 -1.255518868800e+04 4.394116628669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333548 IEndB= 333548 NGot= 939524096 MDV= 939311195 LenX= 939311195 LenY= 939207070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74110 1.22728 0.97877 1.00465 1.15535 0.56313 1.79638 1.79675 1.79631 0.21065 0.20896 0.20836 0.67703 0.69808 0.69975 0.53852 0.36831 0.29691 1.13104 0.86123 1.03041 0.92019 1.40126 1.23560 1.26623 0.47761 0.39515 0.41809 1.13105 0.86119 1.03469 0.91541 1.38442 1.34809 1.16882 0.46038 0.45243 0.34775 1.13105 0.86118 1.03389 0.92102 1.42604 1.18515 1.28929 0.47934 0.36295 0.42847 1.13104 0.86119 1.03225 0.92186 1.40079 1.38297 1.11874 0.47068 0.48180 0.33662 1.13104 0.86119 1.03266 0.92015 1.42392 1.09793 1.38121 0.48284 0.32190 0.47895 1.13105 0.86119 1.03335 0.91906 1.38090 1.40744 1.11445 0.45810 0.49186 0.32603 1.13105 0.86119 1.03326 0.92139 1.40485 1.09003 1.40741 0.47064 0.31439 0.49268 1.13105 0.86119 1.03348 0.91926 1.42034 1.38274 1.09908 0.47711 0.47808 0.31969 1.13105 0.86118 1.03621 0.90853 1.31149 1.36101 1.23172 0.43044 0.46117 0.38749 1.13105 0.86118 1.03553 0.90940 1.39102 1.10669 1.40660 0.47544 0.32000 0.48952 1.13106 0.86118 1.03603 0.90898 1.39731 1.32995 1.17670 0.47919 0.44566 0.35485 1.13291 0.85882 0.98719 1.01864 1.20569 1.21518 0.82806 0.47978 0.48009 0.27773 1.13289 0.85883 0.98536 1.02021 1.22850 0.88315 1.14169 0.48706 0.30779 0.44625 1.13240 0.85926 0.94982 0.90672 1.13726 1.15487 1.12400 0.34041 0.34806 0.30821 1.13251 0.85917 0.97228 0.86162 1.13055 1.08674 1.16424 0.40922 0.24362 0.40866 1.15955 0.83078 0.83239 0.81890 1.02918 0.99609 0.93161 0.39013 0.22734 0.13234 1.17488 0.81360 0.77759 0.62275 0.88893 0.75570 0.65969 0.11923 0.09395 0.03741 1.17468 0.81377 0.78875 0.41124 0.90908 0.78744 0.68857 -0.01356 0.05503 0.04551 1.17472 0.81371 0.79181 0.43933 0.90781 0.73675 0.73027 0.04994 0.05446 0.05794 1.17469 0.81376 0.79205 0.43898 0.91520 0.72478 0.74190 0.05214 0.05224 0.06947 1.17432 0.81423 0.73659 0.62263 0.90870 0.98298 0.74798 0.11141 0.20684 0.00509 1.17424 0.81440 0.73438 0.71327 0.96524 0.78131 0.94626 0.20636 0.08156 0.19273 1.17482 0.81388 0.81997 0.26713 0.87244 0.70997 0.71813 0.09114 0.07734 0.07094 1.17440 0.81413 0.74613 0.62595 0.84371 0.82058 0.92526 0.05163 0.12632 0.18121 1.17468 0.81387 0.81025 0.26952 0.75647 0.91236 0.76201 0.12758 0.05897 0.11431 1.17446 0.81406 0.76538 0.35523 0.84709 0.87174 0.84718 0.06825 -0.16787 0.06332 1.17419 0.81431 0.72415 0.73071 0.93385 0.86895 0.93047 0.22229 0.14740 0.21013 1.17447 0.81417 0.75917 0.64047 0.81940 0.96235 0.81582 0.18158 0.28152 0.17674 0.50854 0.25954 0.50537 0.22068 0.50317 0.22413 0.50028 0.20295 0.50941 0.26145 0.51207 0.24733 0.50731 0.24488 0.50629 0.25506 0.50404 0.23642 0.51007 0.27496 0.51239 0.25511 0.50771 0.23897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F F F F F F F F F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H 1.033694 -0.136784 -0.104240 -0.118379 -0.137946 -0.131803 -0.123407 -0.126888 -0.122016 -0.120296 -0.126441 -0.120898 -0.484071 -0.491722 -0.261010 -0.268602 -0.348313 0.056281 0.339489 0.243256 0.224786 -0.310760 -0.609740 0.384237 -0.309322 0.200001 0.361159 -0.756453 -0.625677 0.231919 0.273945 0.272694 0.296770 0.229138 0.240606 0.247808 0.238655 0.259544 0.214970 0.232500 0.253314 0.00000 -6.69358272e-01 -8.25885297e-01 1.23899789e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7013 -2.0992 3.1492 4.1495 -173.2482 -169.9776 -177.1874 -3.2164 -4.8775 -3.5656 0.2229 3.4935 -3.7164 -3.2164 -4.8775 -3.5656 50.1390 30.1441 130.0399 -2.4905 77.6268 15.1902 12.2531 7.1390 28.8196 16.2307 -16474.7145 -1590.3462 -1484.0754 -537.7908 23.6992 -44.2811 -52.5174 -281.5618 -75.3269 -2928.1274 -2920.4160 -495.8921 -134.7172 -47.9901 5.5142 0 -2314.1780656 4.251E-9 2.678E-5 0.1656923,2.597334,-2.7630264,-2.3912828,-3.6262867,-2.6509655 C01 [X(C12H12F11N1O4S1)] -0.6693583 -0.8258853 1.2389979 @ -0.000016568 -0.000074409 0.000018080 -0.000018016 0.000015233 -0.000015050 0.000011145 -0.000010410 -0.000012302 0.000002947 0.000020623 -0.000009094 0.000004914 -0.000015109 -0.000057064 -0.000002753 -0.000014652 0.000003973 -0.000016318 -0.000003764 0.000036764 -0.000011031 0.000041753 -0.000012912 -0.000005549 -0.000002411 -0.000012080 -0.000006568 0.000009400 -0.000003704 -0.000016208 0.000018460 -0.000009990 0.000004165 0.000000171 -0.000002612 -0.000011861 -0.000003455 -0.000018909 0.000002276 0.000073705 0.000027470 -0.000010136 -0.000041010 -0.000018320 0.000058582 0.000065762 0.000036483 0.000037753 0.000042777 -0.000033569 -0.000001737 -0.000027902 0.000016046 -0.000035102 0.000045829 0.000092228 0.000081189 -0.000010282 -0.000058161 0.000005842 -0.000051404 0.000007881 -0.000039793 0.000030993 -0.000018038 -0.000004919 -0.000046647 0.000008987 0.000002395 -0.000015090 -0.000014690 0.000031180 0.000011445 0.000011139 -0.000045493 -0.000078680 -0.000010064 0.000028777 0.000026350 0.000026987 0.000007217 0.000000573 -0.000047242 -0.000021079 0.000004346 0.000014409 -0.000000229 -0.000019580 0.000029326 0.000007591 -0.000001050 0.000002233 -0.000001972 -0.000000153 -0.000003545 0.000000053 -0.000004045 0.000006531 -0.000003184 0.000004522 -0.000005818 0.000015384 0.000013324 0.000001150 -0.000020295 -0.000005325 -0.000016753 -0.000012448 0.000000460 0.000021131 0.000003731 0.000003271 0.000017449 -0.000000577 -0.000001649 0.000000722 -0.000000215 -0.000000362 -0.000003162 -0.000003091 -0.000001609 0.000004092 463.1801351999997 AuxInfo=1/0/N:29,28,23,22,25,27,26,17,16,13,14,15,1;18,19,20,21,24,2,3,4,5,6,7,8,9,10,11,12/E:(10,11);(6,7)(8,9)(10,11)(12,13)(14,15,16)/CRV:1.3,6.3,7.3,9.1,10.1,11.1,13.3;1.3/rA:41S3FFFFFFFFFFFO1O1OO1NC3CCCCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s18;s6s7s19;s8s9s20;s17;s17;s10s11s12s21;s15s22;s15s16;s26;s27;s27;s22;s22;s23;s23;s23;s25;s25;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000105453 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C12H12F11NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 463.1801351999997 0 1 AuxInfo=1/0/N:29,28,23,22,25,27,26,17,16,13,14,15,1;18,19,20,21,24,2,3,4,5,6,7,8,9,10,11,12/E:(10,11);(6,7)(8,9)(10,11)(12,13)(14,15,16)/CRV:1.3,6.3,7.3,9.1,10.1,11.1,13.3;1.3/rA:41S3FFFFFFFFFFFO1O1OO1NC3CCCCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s18;s6s7s19;s8s9s20;s17;s17;s10s11s12s21;s15s22;s15s16;s26;s27;s27;s22;s22;s23;s23;s23;s25;s25;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21998.inp" -scrdir="/scratch/" chk=000105453-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000105453 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 32 19 19 19 19 19 19 19 19 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 2 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 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| 0.000285 0.000071 0.077417 0.025866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.577009e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3541.7559467268 322 756 322 119 119 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.1801351999997 AuxInfo=1/0/N:29,28,23,22,25,27,26,17,16,13,14,15,1;18,19,20,21,24,2,3,4,5,6,7,8,9,10,11,12/E:(10,11);(6,7)(8,9)(10,11)(12,13)(14,15,16)/CRV:1.3,6.3,7.3,9.1,10.1,11.1,13.3;1.3/rA:41S3FFFFFFFFFFFO1O1OO1NC3CCCCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s18;s6s7s19;s8s9s20;s17;s17;s10s11s12s21;s15s22;s15s16;s26;s27;s27;s22;s22;s23;s23;s23;s25;s25;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848646 0.000000 2.889267 2.285009 0.000000 3.232764 3.630848 2.936666 0.000000 3.443930 2.716873 3.627817 2.304448 0.000000 4.998831 2.796314 3.094392 3.614225 3.034162 0.000000 5.055372 4.031453 2.939575 2.654207 3.624752 2.284050 0.000000 5.736829 5.075967 5.045320 2.840195 2.868279 3.622769 3.063006 0.000000 6.135554 4.446279 5.196903 4.091699 2.851702 2.650042 3.615410 2.288707 0.000000 8.209154 6.739320 6.804040 5.447315 5.145541 4.304372 4.213136 2.909014 2.682443 0.000000 7.538642 5.684689 5.488418 5.138389 5.027254 2.908620 3.009763 3.637463 2.962649 2.270821 0.000000 7.424943 6.389520 5.700343 4.407103 5.074682 4.038192 2.782859 2.735639 3.633312 2.263488 2.275344 0.000000 1.614341 3.848233 2.960734 3.899362 4.783336 5.774254 5.411934 6.671516 7.279153 9.083659 8.190355 7.943940 0.000000 1.617549 3.801079 4.060620 3.069085 3.161215 5.555825 5.469322 5.283753 5.987442 8.014388 7.799298 7.391206 2.845304 0.000000 4.084147 5.571365 6.747943 6.758213 5.913548 8.115838 8.797992 8.584048 8.565639 11.036711 10.752873 10.843602 5.037005 3.849848 0.000000 4.624547 6.198416 6.999292 7.790119 7.325595 8.955805 9.559819 10.021480 9.989580 12.420755 11.762444 11.951111 4.907627 5.060082 2.338398 0.000000 1.812459 3.008546 3.949048 4.824473 4.285624 5.713665 6.365607 6.982403 6.880969 9.251867 8.505577 8.764887 2.776760 2.763106 2.941190 3.259693 0.000000 2.167483 1.410261 1.393391 2.393849 2.389931 2.860969 3.202687 4.407114 4.439229 6.435891 5.480661 5.699603 2.997255 3.070078 5.758058 6.402054 3.174413 0.000000 3.132354 2.444529 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2.415601 1.398094 1.401755 1.396099 7.910832 7.159244 10.314539 11.511019 8.290009 5.308618 4.048467 2.656822 1.575396 8.268841 8.972898 0.000000 4.003295 4.709440 6.251337 6.623320 5.438469 7.309552 8.326506 8.262880 7.879231 10.463669 10.035747 10.418459 5.119798 4.109657 1.473375 2.759445 2.482673 5.229624 6.048244 7.384950 8.218248 1.542367 3.226430 9.746479 0.000000 4.335212 6.172616 7.007982 7.309682 6.823520 8.824129 9.329390 9.445864 9.563244 11.966402 11.525562 11.552556 4.844826 4.368640 1.410061 1.256760 3.218209 6.243520 7.155919 8.657652 9.614262 3.330877 3.754845 11.132939 2.452342 0.000000 4.893534 7.158686 7.706502 7.627434 7.437204 9.662991 9.877065 9.828558 10.254614 12.516540 12.225718 11.986798 5.217785 4.604698 2.391783 2.465681 4.256996 6.977390 7.737949 9.299219 10.188360 4.479719 4.924845 11.699692 3.754889 1.497090 0.000000 5.018498 7.342282 7.904804 7.250339 7.054699 9.603664 9.701081 9.227053 9.831327 11.991513 11.966954 11.543281 5.570480 4.238856 2.729532 3.780985 4.740532 7.032350 7.499606 9.073307 9.767215 4.735052 5.743881 11.286509 4.179834 2.590995 1.514064 0.000000 5.735993 8.107846 8.421386 8.540208 8.575375 10.642607 10.732623 10.906293 11.413634 13.618110 13.224786 12.938130 5.708152 5.628069 3.636646 2.880332 5.152676 7.868105 8.730255 10.280164 11.259128 5.604797 5.541526 12.732844 4.881379 2.439289 1.362437 2.543613 0.000000 3.395415 2.792362 4.755141 5.452042 3.973579 5.310082 6.642563 6.826792 6.093999 8.708338 8.081393 8.742691 4.704461 3.880797 3.414658 4.369758 2.146011 3.686791 4.520157 5.617305 6.501210 1.110475 2.800436 7.954571 2.174439 4.287801 5.531187 5.819802 6.623251 0.000000 2.700031 3.339707 4.840487 4.619428 3.339312 5.601453 6.448641 6.120381 5.924921 8.429825 8.158652 8.361373 4.226282 2.446516 2.648795 4.288412 2.103206 3.589578 4.065459 5.450292 6.173448 1.104804 3.455388 7.728872 2.160847 3.718625 4.587166 4.481644 5.822084 1.802693 0.000000 2.762860 3.703289 3.768643 5.644806 5.681903 6.232245 6.659576 8.084297 8.025870 10.171382 9.016451 9.346985 2.456932 4.240755 4.573362 3.734399 2.112854 3.755507 5.239764 6.370471 7.784079 3.469926 1.103152 9.023403 4.188343 4.247654 5.195323 6.045193 5.623054 3.781990 4.201035 0.000000 3.631510 4.400855 5.199465 6.732222 6.256080 7.165543 7.949553 8.949739 8.658485 11.046712 10.049597 10.517764 3.848977 4.734785 3.530463 2.417696 2.087525 4.820190 6.194649 7.404310 8.672860 2.893146 1.105096 10.027755 2.988476 3.186371 4.460110 5.494842 4.960744 3.222945 3.879260 1.777868 0.000000 3.381304 2.959047 3.994677 5.938781 5.305007 5.617365 6.658069 7.908949 7.350074 9.696413 8.516295 9.234849 3.798729 4.718511 4.573172 4.136434 2.155830 3.688047 5.125064 6.083550 7.400881 2.840153 1.107674 8.654995 3.634538 4.663342 5.926042 6.695243 6.590586 2.622310 3.772508 1.810031 1.819318 0.000000 4.818562 5.188548 6.953904 7.100670 5.627169 7.601091 8.779301 8.407802 7.865064 10.493698 10.224221 10.678263 6.077657 4.705859 2.069264 3.676553 3.426731 5.819558 6.450375 7.711359 8.372328 2.169622 4.208581 9.906805 1.102476 3.266214 4.432194 4.631408 5.622202 2.480876 2.484239 5.215123 4.001515 4.445777 0.000000 4.502782 5.057907 6.551275 7.337610 6.232468 7.767626 8.858792 9.087682 8.599490 11.195405 10.586282 11.096363 5.382801 4.911736 2.118288 2.321420 2.761887 5.693344 6.704032 7.980707 8.930138 2.210305 2.970483 10.416689 1.103751 2.534065 4.006647 4.766000 4.910379 2.571980 3.099372 3.963173 2.424449 3.316785 1.809456 0.000000 5.581377 7.619176 8.452091 7.698503 7.199623 9.858882 10.137840 9.418524 9.875415 12.109698 12.203234 11.864079 6.354628 4.701340 2.640932 4.123302 5.124832 7.452355 7.833829 9.378809 9.957398 4.795917 6.185880 11.505660 4.040727 2.895049 2.173205 1.104445 3.272469 5.808602 4.485758 6.650359 5.896490 7.039842 4.233110 4.700845 0.000000 4.157385 6.534044 7.016739 6.175056 6.061145 8.655085 8.665131 8.150095 8.842758 10.939282 10.939687 10.455763 4.819757 3.204845 2.726648 4.045453 4.172306 6.114520 6.480383 8.051936 8.721390 4.212794 5.338775 10.227247 4.013577 2.871435 2.167851 1.105380 3.265628 5.304635 3.792159 5.602366 5.302809 6.258560 4.506849 4.748893 1.771546 0.000000 5.772760 8.255132 8.621099 7.815907 7.843191 10.424772 10.335730 9.818198 10.610485 12.646974 12.690080 12.103579 6.141893 4.926772 3.822847 4.613974 5.689628 7.820934 8.224511 9.796677 10.460767 5.792571 6.651673 11.946273 5.277917 3.517819 2.164643 1.102884 2.670986 6.887306 5.496866 6.834473 6.401503 7.647597 5.723257 5.825852 1.794714 1.794939 0.000000 6.419448 8.945050 9.106946 9.016022 9.218323 11.380158 11.302166 11.386049 12.067021 14.171062 13.865106 13.420569 6.296447 6.161770 4.532618 3.974476 6.057586 8.582618 9.351113 10.912045 11.844901 6.528874 6.511054 13.299597 5.860593 3.459265 2.145401 2.799974 1.095128 7.581382 6.630992 6.504854 5.992504 7.582775 6.551406 5.967482 3.571726 3.569912 2.468625 0.000000 5.990292 8.204183 8.501923 8.981258 9.003346 10.831446 11.002898 11.428774 11.814234 14.062674 13.506004 13.346738 5.815517 6.160270 4.005550 2.557598 5.221619 8.059340 9.076261 10.584515 11.665969 5.786975 5.313527 13.118691 5.027426 2.631867 2.140643 3.536476 1.095404 6.718006 6.194154 5.349123 4.592168 6.333703 5.841560 4.815560 4.192325 4.178540 3.762732 1.877813 0.000000 C12H12F11NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 463.1801351999997 AuxInfo=1/0/N:29,28,23,22,25,27,26,17,16,13,14,15,1;18,19,20,21,24,2,3,4,5,6,7,8,9,10,11,12/E:(10,11);(6,7)(8,9)(10,11)(12,13)(14,15,16)/CRV:1.3,6.3,7.3,9.1,10.1,11.1,13.3;1.3/rA:41S3FFFFFFFFFFFO1O1OO1NC3CCCCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s1;;;s1;s2s3;s4s5s18;s6s7s19;s8s9s20;s17;s17;s10s11s12s21;s15s22;s15s16;s26;s27;s27;s22;s22;s23;s23;s23;s25;s25;s28;s28;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3917809 0.0634755 0.0624139 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= 20503 NPrTT= 106674 LenC2= 15185 LenP2D= 45339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.83D-03 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 291 291 291 291 292 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2313.20465430121 -2308.42679028942 4.777864011785 -2311.69576864716 -3.268978357735 -2314.01994715084 -2.324178503676 -2313.98236383937 0.037583311466 -2313.87567651892 0.106687320446 -2314.16426148744 -0.288584968514 -2314.17060223526 -0.006340747819 -2314.17631465399 -0.005712418730 -2314.17749428514 -0.001179631154 -2314.17760965024 -0.000115365104 -2314.17761175686 -0.000002106620 -2314.17802164563 -0.000409888763 -2314.17802272586 -0.000001080239 -2314.17802114897 0.000001576892 -2314.17802375132 -0.000002602351 -2314.17802385100 -0.000000099674 -2314.17802386012 -0.000000009127 -2314.17802386185 -0.000000001725 -2314.17802386189 -0.000000000045 -2314.17802386188 0.000000000011 -2314.17802386176 0.000000000121 -2314.17802386 22 2.305138242251e+03 -1.255518924489e+04 4.394117032046e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334072 IEndB= 334072 NGot= 402653184 MDV= 402439759 LenX= 402439759 LenY= 402335634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652448 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.42D-14 1.00D-09 XBig12= 5.73D+02 1.27D+01. AX will form 126 AO Fock derivatives at one time. 124 vectors produced by pass 1 Test12= 2.42D-14 1.00D-09 XBig12= 3.61D+02 3.94D+00. 124 vectors produced by pass 2 Test12= 2.42D-14 1.00D-09 XBig12= 1.43D+00 2.49D-01. 124 vectors produced by pass 3 Test12= 2.42D-14 1.00D-09 XBig12= 1.08D-03 3.18D-03. 108 vectors produced by pass 4 Test12= 2.42D-14 1.00D-09 XBig12= 4.72D-07 7.14D-05. 20 vectors produced by pass 5 Test12= 2.42D-14 1.00D-09 XBig12= 5.59D-11 5.55D-07. 3 vectors produced by pass 6 Test12= 2.42D-14 1.00D-09 XBig12= 2.10D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 629 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.231 3.542 166.506 11.601 -3.286 175.583 411.794 19.496 372.431 28.652 8.900 391.576 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7246.700S Fri Aug 4 13:47:12 2017 -88.33098 -24.35720 -24.35716 -24.35699 -24.35684 -24.35673 -24.35591 -24.35585 -24.35559 -24.35503 -24.35177 -24.34817 -18.81878 -18.80759 -18.80536 -18.77012 -14.08107 -10.21348 -10.16830 -10.16762 -10.16245 -10.14329 -10.03951 -9.98160 -9.97409 -9.95068 -9.93857 -9.91551 -9.89568 -7.92214 -5.94229 -5.94060 -5.93871 -1.25174 -1.23110 -1.21827 -1.21077 -1.20473 -1.17474 -1.16939 -1.16823 -1.16474 -1.16053 -1.15585 -1.01917 -1.01439 -0.94231 -0.92358 -0.88466 -0.81181 -0.78039 -0.75187 -0.72794 -0.72323 -0.68727 -0.65955 -0.64614 -0.63069 -0.62717 -0.59925 -0.59506 -0.58796 -0.58452 -0.57290 -0.56956 -0.56450 -0.55381 -0.55252 -0.54722 -0.53579 -0.52551 -0.52059 -0.50831 -0.49252 -0.46524 -0.45587 -0.45255 -0.44740 -0.44627 -0.44268 -0.44021 -0.43580 -0.43544 -0.42988 -0.42848 -0.42392 -0.42283 -0.42205 -0.41928 -0.41484 -0.41332 -0.40961 -0.40753 -0.40474 -0.40315 -0.40057 -0.40026 -0.39809 -0.39660 -0.39242 -0.39085 -0.38864 -0.38355 -0.38067 -0.37636 -0.37318 -0.35508 -0.35178 -0.34390 -0.33585 -0.31101 -0.29740 -0.28048 -0.27566 -0.27482 -0.27124 -0.24561 -0.24337 -0.24117 -0.15745 -0.10198 -0.09516 -0.09143 -0.07607 -0.07065 -0.04656 -0.04052 -0.01620 -0.00292 -0.00059 0.00479 0.01714 0.03110 0.03629 0.04200 0.06665 0.07147 0.07176 0.07862 0.08797 0.09640 0.10194 0.10740 0.11308 0.12382 0.13029 0.13133 0.13494 0.13641 0.14010 0.14828 0.15872 0.16189 0.16575 0.17416 0.17709 0.18987 0.19708 0.20443 0.21105 0.21532 0.22679 0.23097 0.23265 0.24240 0.24766 0.25168 0.26749 0.27223 0.28163 0.28677 0.28828 0.29170 0.30104 0.31055 0.31821 0.32355 0.32845 0.33957 0.34264 0.35381 0.35782 0.36642 0.38146 0.38514 0.39557 0.40340 0.40562 0.41705 0.43134 0.43787 0.45491 0.45783 0.47720 0.48753 0.50239 0.52903 0.53569 0.55159 0.56942 0.58588 0.59955 0.60334 0.60885 0.62498 0.65445 0.66502 0.67564 0.68848 0.69679 0.70709 0.70737 0.72053 0.73126 0.73560 0.73927 0.74548 0.75580 0.76231 0.76810 0.78318 0.78937 0.79658 0.81226 0.81972 0.83158 0.84426 0.85227 0.86864 0.88080 0.88295 0.89108 0.89725 0.90543 0.91804 0.92463 0.93469 0.93577 0.95195 0.95698 0.95842 0.96641 0.98233 0.98481 0.99837 1.00448 1.01458 1.02679 1.03189 1.05070 1.05896 1.06481 1.07405 1.07968 1.09205 1.09556 1.10136 1.10906 1.12376 1.13210 1.14631 1.16033 1.16587 1.17909 1.18835 1.20013 1.20367 1.21143 1.22081 1.26284 1.29171 1.30830 1.32856 1.35598 1.42348 1.54139 1.69555 1.76265 1.76969 1.79363 1.83191 1.85615 1.90589 1.95887 2.00360 2.00762 2.02587 2.08027 2.14441 5.05356 5.07402 5.10605 7.29997 22.14540 22.27870 22.30536 22.34808 22.40019 22.44874 22.46090 22.52141 22.53821 22.58621 22.62565 22.67909 31.41860 41.39406 41.41147 41.50941 41.55060 52.85799 52.88076 52.88783 52.89236 52.91503 52.93835 52.94490 52.95929 52.96112 52.98475 53.02314 191.53108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S F F F F F F F F F F F O O O O N C C C C C C C C C C C C H H H H H H H H H H H H 1.034043 -0.136760 -0.104218 -0.118395 -0.138003 -0.131861 -0.123524 -0.126896 -0.122036 -0.120274 -0.126455 -0.120881 -0.484149 -0.491806 -0.260966 -0.268590 -0.348192 0.055929 0.339635 0.243699 0.224555 -0.310985 -0.609861 0.384307 -0.309362 0.200002 0.361196 -0.756475 -0.625733 0.231942 0.274011 0.272687 0.296797 0.229155 0.240647 0.247827 0.238656 0.259553 0.214964 0.232526 0.253293 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 27 28 29 S F F F F F F F F F F F O O O O N C C C C C C C C C C C C 1.034043 -0.136760 -0.104218 -0.118395 -0.138003 -0.131861 -0.123524 -0.126896 -0.122036 -0.120274 -0.126455 -0.120881 -0.484149 -0.491806 -0.260966 -0.268590 -0.348192 0.055929 0.339635 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