Gaussian 09 GINC-KIMIK2063 CBGUSER 000179316 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 510.7197287999997 0 1 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6039.inp" -scrdir="/scratch/" chk=000179316.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179316 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 35 32 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 20 21 21 22 26 26 27 27 28 28 30 30 31 31 32 29 23 29 24 24 24 25 25 25 33 33 33 16 16 21 23 23 28 16 19 20 20 22 24 19 22 25 34 35 26 27 36 30 37 31 38 29 33 32 39 32 40 41 1.6734 1.7915 1.7557 1.3409 1.3434 1.3423 1.3412 1.3426 1.3431 1.3442 1.3416 1.341 1.2425 1.4081 1.4565 1.4145 1.3183 1.411 1.4856 1.4019 1.4039 1.3995 1.4031 1.5064 1.4003 1.4028 1.5064 1.0969 1.0977 1.4022 1.4037 1.0978 1.3976 1.0922 1.3968 1.0885 1.3723 1.4984 1.3986 1.0913 1.3995 1.0907 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 16 16 21 23 16 16 19 12 12 13 20 20 22 19 19 22 15 15 18 15 15 17 13 13 26 17 17 18 2 2 13 3 3 3 4 4 5 6 6 6 7 7 8 21 21 30 21 21 31 14 14 29 1 1 2 26 26 32 27 27 32 30 30 31 9 9 9 10 10 11 2 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 29 21 23 23 28 19 20 20 13 15 15 22 24 24 22 25 25 18 34 34 17 35 35 26 27 27 18 36 36 13 14 14 4 5 17 5 17 17 7 8 18 8 18 18 30 37 37 31 38 38 29 33 33 2 28 28 32 39 39 32 40 40 31 41 41 10 11 28 11 28 28 87.5649 124.658 114.8 120.4989 109.7789 121.2847 117.8414 120.8091 117.1225 122.4413 120.4362 120.3098 121.1588 118.5307 120.3835 121.0844 118.5316 119.3164 119.6213 121.0623 119.3653 119.1709 121.4627 119.2514 119.1615 121.5866 119.8022 120.0885 120.1091 115.1137 115.7138 129.1708 103.8646 104.0263 116.0331 104.2125 113.611 113.7767 103.9003 103.9174 116.0471 104.2058 113.8477 113.5955 118.7195 120.7558 120.4954 118.7134 120.9694 120.3111 115.8082 116.929 127.2627 121.8994 126.9673 111.1325 120.3956 119.5389 120.0643 120.3864 119.6569 119.9544 120.1866 119.913 119.8977 103.8294 103.8806 113.9272 104.4269 114.6886 114.7785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 23 23 21 21 23 23 16 16 23 23 16 16 21 21 28 28 23 23 19 19 20 20 16 16 20 20 16 16 19 19 22 22 24 24 20 20 24 24 20 20 20 22 22 22 22 22 25 25 19 19 25 25 19 19 19 22 22 22 13 13 27 27 13 13 26 26 21 21 37 37 21 21 38 38 14 14 33 33 14 14 14 29 29 29 26 26 39 39 27 27 40 40 2 2 2 2 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 31 23 23 29 29 16 16 16 16 21 21 21 21 23 23 23 23 23 23 28 28 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 33 33 32 32 32 32 32 32 32 32 13 14 1 28 12 15 12 15 26 27 26 27 2 14 2 14 2 13 29 33 12 13 12 13 18 34 18 34 17 35 17 35 15 35 15 35 18 36 18 36 3 4 5 3 4 5 15 34 15 34 17 36 17 36 6 7 8 6 7 8 30 37 30 37 31 38 31 38 32 39 32 39 32 40 32 40 1 2 1 2 9 10 11 9 10 11 31 41 31 41 30 41 30 41 179.9723 0.4042 -179.995 -0.2914 -174.7937 5.267 2.8202 -177.1191 -124.6623 55.601 57.8516 -121.8851 -2.5385 176.9595 175.1837 -5.3183 -0.387 -179.8826 0.1492 -179.9181 -130.7512 49.1848 46.3423 -133.7218 177.9829 -2.028 0.9754 -179.0356 -178.5543 1.0639 -1.4463 178.1719 1.0055 -178.6036 -179.2863 1.1045 -0.1103 179.7622 -179.826 0.0464 1.8161 122.1182 -118.8442 -178.4707 -58.1685 60.869 -0.0614 179.9497 179.6795 -0.3094 -0.3673 179.7602 179.8852 0.0128 2.2233 122.7808 -118.1493 -178.0311 -57.4736 61.5963 179.3302 -2.63 -0.9397 177.1001 -179.0399 1.8629 1.2298 -177.8674 -0.0302 179.5616 -178.0753 1.5165 -0.5526 -179.9969 178.5507 -0.8935 179.8372 0.1521 -0.0875 -179.7725 -179.2163 -59.758 61.1873 0.7076 120.1659 -118.8888 0.6866 -179.9116 -178.903 0.4988 -0.3887 -179.7907 179.0539 -0.348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 246 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= 24753 NPrTT= 128986 LenC2= 18415 LenP2D= 55753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 6.00D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00293 0.00382 0.00744 0.00980 0.01167 0.01394 0.01484 0.01520 0.01552 0.01743 0.01837 0.01875 0.01950 0.02011 0.02027 0.02058 0.02075 0.02088 0.02098 0.02101 0.02107 0.02114 0.02116 0.02119 0.02128 0.02157 0.02220 0.02470 0.03206 0.04900 0.05751 0.10368 0.10456 0.10587 0.10730 0.10851 0.11253 0.15476 0.15861 0.15932 0.15999 0.16005 0.16006 0.16026 0.16042 0.19174 0.21912 0.21998 0.22680 0.23054 0.23477 0.23551 0.23661 0.23837 0.24159 0.24506 0.24851 0.24980 0.24994 0.24997 0.25006 0.25021 0.25031 0.25082 0.25141 0.25335 0.25405 0.25700 0.26219 0.26734 0.27345 0.27548 0.30086 0.31755 0.32353 0.33234 0.33316 0.33926 0.33989 0.34201 0.34585 0.34665 0.34732 0.34781 0.34992 0.35782 0.36880 0.37074 0.41005 0.41580 0.41688 0.41775 0.42453 0.43231 0.44472 0.45257 0.45293 0.45528 0.45699 0.45875 0.46295 0.46369 0.48150 0.49178 0.50342 0.54466 0.55622 0.56469 0.56632 0.56783 0.56905 0.57052 0.60076 0.63511 0.81821 0.83386 RFO step: Lambda=-1.79486184D-07. 1 2 3 0.00121121 0.00000149 0.00000000 0.00000136 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 3.35674 3.47832 3.44287 2.66090 2.68839 2.67608 2.67203 2.66698 2.68913 2.66017 2.68095 2.67585 2.40239 2.66837 2.77033 2.67390 2.49593 2.64314 2.84275 2.67174 2.67815 2.65966 2.66951 2.84663 2.66876 2.66271 2.84599 2.06397 2.06687 2.66756 2.66843 2.06757 2.66660 2.06653 2.66900 2.06967 2.61754 2.83465 2.67414 2.06856 2.67138 2.06881 2.06908 1.49694 2.13920 2.09467 2.04194 1.96380 2.16688 2.02593 2.08563 2.09772 2.08637 2.09902 2.10849 2.10294 2.07158 2.11366 2.07935 2.08963 2.08952 2.10966 2.08379 2.09563 2.07965 2.10766 2.09621 2.07113 2.11581 2.07301 2.10720 2.10270 2.13989 2.00828 2.13499 1.85861 1.86940 1.97089 1.84588 1.95351 1.95760 1.86952 1.84929 1.96135 1.85273 1.96527 1.95766 2.07836 2.09748 2.10722 2.08119 2.09654 2.10545 2.00899 2.02155 2.25260 2.06240 2.27409 1.94670 2.09986 2.08655 2.09677 2.09634 2.08838 2.09845 2.09442 2.09419 2.09453 1.86309 1.86473 1.97315 1.85117 1.94930 1.95493 3.13865 -0.00989 -3.13095 0.00904 -2.88912 0.26601 0.11826 -3.00980 -2.10367 1.04710 1.16832 -1.96409 -0.05751 3.09152 2.95718 -0.17697 0.00804 -3.14048 -0.00052 3.13116 -2.48040 0.64775 0.55584 -2.59920 3.04787 -0.07135 0.01502 -3.10420 -3.07121 0.04649 -0.02977 3.08792 0.01955 -3.09775 -3.10239 0.06349 0.00555 3.12207 3.12784 -0.03882 -0.23916 1.85810 -2.35347 2.92168 -1.26425 0.80736 0.01026 3.12982 3.11612 -0.04751 -0.02053 -3.13712 -3.12618 0.04042 0.60040 2.71352 -1.48104 -2.57642 -0.46331 1.62532 3.12647 -0.03175 -0.02454 3.10042 -3.12052 0.02598 0.03036 -3.10633 0.00234 3.14110 -3.12253 0.01623 -0.01393 3.13427 3.12273 -0.01225 3.13263 -0.00712 0.00253 -3.13722 -3.13714 -1.03551 1.03816 -0.00711 2.09453 -2.11499 0.01360 -3.13724 -3.12514 0.00721 -0.00772 -3.14007 3.12722 -0.00512 0.00000 0.00001 0.00002 0.00007 0.00003 -0.00007 0.00012 0.00002 -0.00011 0.00006 -0.00003 0.00002 -0.00001 0.00005 -0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00008 0.00012 -0.00004 0.00002 -0.00002 0.00001 0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00009 -0.00003 -0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 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-0.00003 -0.00008 0.00002 -0.00006 0.00018 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00006 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00004 -0.00006 0.00004 0.00002 -0.00002 0.00009 0.00024 -0.00005 -0.00044 0.00000 -0.00011 -0.00009 -0.00020 -0.00020 0.00003 -0.00013 0.00010 -0.00028 -0.00045 -0.00037 -0.00053 0.00002 0.00017 -0.00039 -0.00009 0.00004 0.00015 -0.00002 0.00009 -0.00005 -0.00020 0.00002 -0.00013 0.00003 0.00000 -0.00003 -0.00006 0.00000 0.00003 0.00020 0.00022 0.00004 -0.00017 -0.00016 -0.00037 -0.00275 -0.00299 -0.00288 -0.00256 -0.00280 -0.00269 0.00002 0.00017 -0.00011 0.00003 -0.00005 0.00016 0.00009 0.00030 -0.00128 -0.00143 -0.00132 -0.00142 -0.00156 -0.00145 0.00017 0.00012 -0.00007 -0.00012 -0.00020 -0.00014 0.00003 0.00009 0.00004 0.00004 0.00009 0.00009 0.00003 0.00001 -0.00003 -0.00006 0.00012 0.00057 -0.00022 0.00022 0.00125 0.00131 0.00137 0.00160 0.00166 0.00172 0.00002 -0.00003 0.00002 -0.00002 -0.00006 -0.00001 -0.00003 0.00001 -0.00005 -0.00018 0.00004 0.00019 0.00012 -0.00026 0.00039 0.00006 -0.00040 0.00011 -0.00014 0.00009 0.00005 0.00002 0.00005 0.00010 0.00008 0.00000 -0.00002 -0.00001 0.00007 0.00002 -0.00001 0.00010 0.00010 -0.00004 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00002 0.00000 0.00004 0.00005 0.00000 0.00001 0.00004 0.00000 0.00001 0.00007 -0.00013 0.00010 -0.00002 0.00001 0.00004 -0.00007 0.00003 0.00004 0.00003 -0.00007 -0.00007 -0.00008 0.00014 0.00001 0.00002 -0.00003 -0.00006 0.00006 0.00001 0.00002 -0.00004 0.00002 0.00005 -0.00005 0.00000 0.00007 -0.00005 -0.00003 0.00012 -0.00002 -0.00011 -0.00015 0.00007 -0.00004 0.00004 -0.00003 0.00011 -0.00003 -0.00003 -0.00007 0.00001 -0.00008 0.00020 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00004 -0.00006 0.00005 0.00002 -0.00003 0.00016 0.00025 -0.00003 -0.00044 0.00037 0.00042 0.00000 0.00005 -0.00059 -0.00034 -0.00024 0.00001 -0.00058 -0.00067 -0.00094 -0.00104 0.00000 0.00009 -0.00037 -0.00010 -0.00026 -0.00031 -0.00027 -0.00032 0.00005 -0.00016 0.00006 -0.00015 -0.00007 -0.00008 -0.00008 -0.00009 0.00001 0.00002 0.00023 0.00024 0.00007 -0.00019 -0.00015 -0.00041 -0.00310 -0.00334 -0.00324 -0.00288 -0.00313 -0.00302 0.00002 0.00023 -0.00018 0.00002 -0.00009 0.00017 0.00012 0.00038 -0.00042 -0.00058 -0.00048 -0.00062 -0.00078 -0.00068 0.00017 0.00013 -0.00008 -0.00012 -0.00021 -0.00015 0.00004 0.00010 0.00005 0.00004 0.00009 0.00009 0.00003 0.00001 -0.00003 -0.00005 0.00009 0.00056 -0.00023 0.00024 0.00119 0.00124 0.00131 0.00151 0.00156 0.00162 0.00002 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 -0.00004 0.00000 3.35669 3.47813 3.44291 2.66109 2.68851 2.67581 2.67242 2.66704 2.68874 2.66028 2.68081 2.67594 2.40244 2.66839 2.77038 2.67399 2.49601 2.64314 2.84273 2.67174 2.67821 2.65968 2.66951 2.84672 2.66886 2.66267 2.84605 2.06397 2.06686 2.66758 2.66844 2.06758 2.66663 2.06652 2.66903 2.06967 2.61758 2.83470 2.67414 2.06857 2.67142 2.06881 2.06909 1.49702 2.13907 2.09477 2.04192 1.96381 2.16693 2.02585 2.08566 2.09776 2.08640 2.09895 2.10842 2.10287 2.07173 2.11366 2.07937 2.08959 2.08945 2.10972 2.08380 2.09565 2.07960 2.10768 2.09625 2.07109 2.11580 2.07308 2.10715 2.10268 2.14001 2.00827 2.13488 1.85846 1.86947 1.97085 1.84593 1.95347 1.95771 1.86948 1.84926 1.96127 1.85274 1.96518 1.95786 2.07836 2.09748 2.10722 2.08119 2.09652 2.10547 2.00900 2.02154 2.25260 2.06239 2.27417 1.94663 2.09985 2.08657 2.09676 2.09634 2.08838 2.09844 2.09443 2.09418 2.09455 1.86315 1.86469 1.97310 1.85122 1.94932 1.95490 3.13881 -0.00964 -3.13098 0.00860 -2.88875 0.26643 0.11826 -3.00975 -2.10426 1.04676 1.16808 -1.96408 -0.05809 3.09085 2.95624 -0.17800 0.00804 -3.14038 -0.00089 3.13106 -2.48066 0.64744 0.55557 -2.59952 3.04792 -0.07151 0.01508 -3.10436 -3.07128 0.04640 -0.02985 3.08784 0.01956 -3.09773 -3.10216 0.06374 0.00562 3.12189 3.12769 -0.03923 -0.24225 1.85475 -2.35671 2.91880 -1.26738 0.80435 0.01028 3.13005 3.11593 -0.04749 -0.02061 -3.13695 -3.12605 0.04080 0.59998 2.71294 -1.48151 -2.57705 -0.46409 1.62465 3.12665 -0.03162 -0.02462 3.10029 -3.12073 0.02582 0.03040 -3.10623 0.00239 3.14114 -3.12243 0.01632 -0.01390 3.13428 3.12270 -0.01231 3.13272 -0.00656 0.00230 -3.13698 -3.13595 -1.03427 1.03947 -0.00560 2.09609 -2.11337 0.01363 -3.13726 -3.12511 0.00719 -0.00779 -3.14009 3.12718 -0.00512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000023 0.006495 0.001211 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.929277e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 14 15 15 15 17 17 17 18 18 18 19 20 21 21 22 26 26 27 27 28 28 30 30 31 31 32 29 23 29 24 24 24 25 25 25 33 33 33 16 16 21 23 23 28 16 19 20 20 22 24 19 22 25 34 35 26 27 36 30 37 31 38 29 33 32 39 32 40 41 1.7763 1.8406 1.8219 1.4081 1.4226 1.4161 1.414 1.4113 1.423 1.4077 1.4187 1.416 1.2713 1.412 1.466 1.415 1.3208 1.3987 1.5043 1.4138 1.4172 1.4074 1.4126 1.5064 1.4122 1.409 1.506 1.0922 1.0937 1.4116 1.4121 1.0941 1.4111 1.0936 1.4124 1.0952 1.3851 1.5 1.4151 1.0946 1.4136 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 16 16 21 23 16 16 19 12 12 13 20 20 22 19 19 22 15 15 18 15 15 17 13 13 26 17 17 18 2 2 13 3 3 3 4 4 5 6 6 6 7 7 8 21 21 30 21 21 31 14 14 29 1 1 2 26 26 32 27 27 32 30 30 31 9 9 9 10 10 11 2 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 33 33 33 29 21 23 23 28 19 20 20 13 15 15 22 24 24 22 25 25 18 34 34 17 35 35 26 27 27 18 36 36 13 14 14 4 5 17 5 17 17 7 8 18 8 18 18 30 37 37 31 38 38 29 33 33 2 28 28 32 39 39 32 40 40 31 41 41 10 11 28 11 28 28 85.7685 122.567 120.0159 116.9943 112.5175 124.1534 116.077 119.498 120.1903 119.5403 120.2648 120.8077 120.4899 118.6931 121.1035 119.1381 119.7269 119.7204 120.8749 119.3924 120.0707 119.155 120.76 120.1039 118.6672 121.2267 118.7747 120.7335 120.476 122.6068 115.066 122.3259 106.4906 107.1089 112.9235 105.7614 111.9276 112.1621 107.1154 105.9566 112.3768 106.1538 112.6015 112.1654 119.0811 120.177 120.735 119.2434 120.1228 120.6332 115.1067 115.8261 129.0643 118.1668 130.2956 111.5376 120.313 119.5506 120.1361 120.1116 119.6552 120.2321 120.0015 119.9884 120.0079 106.7473 106.841 113.0534 106.0642 111.6867 112.009 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 23 23 21 21 23 23 16 16 23 23 16 16 21 21 28 28 23 23 19 19 20 20 16 16 20 20 16 16 19 19 22 22 24 24 20 20 24 24 20 20 20 22 22 22 22 22 25 25 19 19 25 25 19 19 19 22 22 22 13 13 27 27 13 13 26 26 21 21 37 37 21 21 38 38 14 14 33 33 14 14 14 29 29 29 26 26 39 39 27 27 40 2 2 2 2 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 28 28 30 30 30 30 31 31 31 23 23 29 29 16 16 16 16 21 21 21 21 23 23 23 23 23 23 28 28 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 24 24 19 19 19 19 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 30 30 30 30 31 31 31 31 29 29 29 29 33 33 33 33 33 33 32 32 32 32 32 32 32 13 14 1 28 12 15 12 15 26 27 26 27 2 14 2 14 2 13 29 33 12 13 12 13 18 34 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 510.7197287999997 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.997937 0.000000 9.800549 7.095803 0.000000 11.209775 8.335004 2.113295 0.000000 10.982262 8.152008 2.114795 2.119465 0.000000 10.296614 7.573096 7.259554 6.534529 6.540599 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5.011905 4.378831 3.391181 4.194326 1.412072 5.102189 3.475899 6.228649 5.130930 2.460354 0.000000 2.873393 2.662850 9.516345 10.315710 10.720170 8.379471 10.114712 9.068382 2.425999 2.415696 2.418082 4.804654 3.607901 1.398688 6.080178 4.700883 8.462418 8.008557 6.599492 7.151781 4.191234 8.853289 2.261809 9.658247 8.798466 4.368697 5.132849 0.000000 1.776310 1.821889 9.142721 10.225507 10.497151 8.844914 10.441825 9.635387 2.932440 3.564594 3.573917 4.365838 3.892014 2.349263 6.118430 4.634905 8.387950 8.256734 6.855261 7.016626 4.860029 8.950547 2.492463 9.465508 9.202371 5.274516 5.780761 1.385143 0.000000 8.226491 6.274327 8.822122 8.426315 9.074032 4.746508 6.482495 4.675581 7.204031 5.432758 5.635622 5.998439 3.779096 4.161671 4.871607 4.809658 6.751025 5.101658 4.234389 6.140813 2.433145 6.314148 4.444124 8.168641 5.104906 1.411104 2.829803 5.445526 6.491648 0.000000 8.648562 6.375641 7.555487 6.898076 8.077850 5.519150 6.534701 4.594571 8.037513 6.800927 6.234833 5.636206 3.769984 4.764840 4.345872 4.479543 5.777311 4.816262 4.112237 5.224870 2.436667 5.606049 4.696122 6.962951 5.220899 2.834218 1.412376 6.078627 6.912419 2.449771 0.000000 8.970637 6.897658 8.597898 7.920448 8.885134 5.203908 6.538390 4.481323 8.000481 6.437176 6.192623 6.380083 4.277307 4.912504 5.041347 5.164770 6.600156 5.155987 4.483455 6.109697 2.811472 6.188483 5.090016 7.898955 5.203970 2.451411 2.448773 6.216715 7.224070 1.415094 1.413636 0.000000 3.484438 4.143868 10.933197 11.604880 12.084927 9.250661 11.117601 9.904809 1.407701 1.418697 1.415997 6.277298 4.850138 2.456509 7.368976 6.067569 9.775376 9.124404 7.736937 8.505611 5.109570 10.065443 3.626232 11.013006 9.765297 4.989868 5.979795 1.500031 2.605281 5.801212 6.674402 6.599413 0.000000 8.196803 5.450514 6.121290 6.075928 6.093027 2.517378 4.020295 3.271493 8.377238 6.955344 7.452917 3.978382 2.891413 4.806515 2.185556 2.836611 3.910759 2.168271 1.092203 3.442619 2.589804 3.437897 4.139096 5.416840 2.706691 2.695344 3.268881 6.099974 6.516616 3.407525 3.872719 3.929905 7.113082 0.000000 8.076884 5.055603 2.434856 3.632181 3.913311 6.086281 6.103281 6.087669 9.464108 9.029620 8.809081 2.540326 3.948844 6.166276 2.171421 2.641708 2.179844 3.904947 3.431685 1.093742 4.693316 3.445544 4.918805 2.755407 5.410914 5.889190 4.629516 7.090512 6.780997 6.829478 5.782321 6.783364 8.503104 4.342530 0.000000 11.585791 8.521524 4.084006 3.085351 2.670467 4.002041 2.483640 3.421250 12.333970 11.178066 11.348674 6.087186 6.340336 8.682195 3.935257 5.433746 2.184577 2.178593 3.447716 3.445157 6.229427 1.094110 7.707538 2.722154 2.735560 6.787287 6.025554 9.931248 10.041978 7.099355 6.372998 6.899433 11.122982 4.338214 4.352907 0.000000 6.600252 4.706692 8.498573 8.651146 8.886886 4.707201 6.709141 5.511531 5.940064 4.179284 4.988568 4.790857 2.716096 2.845256 4.304008 3.812934 6.578552 5.095975 3.898609 5.715102 2.177256 6.332852 3.043414 8.050830 5.361928 1.093559 3.447761 4.035380 4.918458 2.182743 3.927546 3.446309 4.623133 2.945701 6.283082 7.259658 0.000000 7.488318 4.934421 5.952447 5.773069 6.979097 6.023060 6.803751 5.394649 7.596085 6.861006 6.115958 3.928572 2.686610 4.192899 3.149944 3.011496 4.653678 4.580578 3.660974 3.767370 2.178470 5.016937 3.645497 5.698776 5.561296 3.448939 1.095223 5.398063 5.839467 3.924831 2.184193 3.445045 6.371836 3.833363 4.004179 5.949633 4.346301 0.000000 8.729714 6.997163 9.761740 9.337273 9.870543 4.933914 6.822728 5.050099 7.452830 5.471960 5.956809 6.870753 4.661135 4.758180 5.757264 5.706490 7.608215 5.750914 4.978042 7.060825 3.425249 7.044992 5.194074 9.052248 5.510783 2.170957 3.924391 5.928381 7.052006 1.094636 3.442310 2.180849 6.084903 4.039951 7.793918 7.764564 2.509929 5.019345 0.000000 9.425608 7.156776 7.643737 6.751127 8.188609 6.197250 6.908739 4.915017 8.837569 7.724201 6.937049 6.300949 4.646791 5.674150 4.951966 5.205893 6.016547 5.293937 4.790798 5.598890 3.428932 5.883877 5.572968 7.037060 5.698698 3.928967 2.173339 6.935125 7.728838 3.443323 1.094767 2.180672 7.508031 4.724227 6.105049 6.548763 5.022234 2.512147 4.349230 0.000000 9.949676 7.973072 9.397861 8.512052 9.557040 5.688585 6.910699 4.720608 8.781844 7.152659 6.873874 7.456369 5.372178 5.896669 6.009346 6.232958 7.366476 5.831873 5.348066 7.010863 3.906372 6.840017 6.159180 8.613999 5.667169 3.441961 3.440398 7.152819 8.222962 2.179491 2.178387 1.094911 7.393304 4.805781 7.721017 7.432987 4.350523 4.350454 2.511936 2.512448 0.000000 0.1796008 0.0560649 0.0471867 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= 329 329 329 329 329 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 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= 24753 NPrTT= 128986 LenC2= 18324 LenP2D= 55510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 6.22D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 328 328 328 328 328 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2667.52562844827 -2667.40803251524 0.117595933028 -2667.90389431774 -0.495861802498 -2667.85380274629 0.050091571444 -2668.02492980803 -0.171127061740 -2668.05241742708 -0.027487619043 -2668.05609559164 -0.003678164564 -2668.05644454407 -0.000348952429 -2668.05650949398 -0.000064949911 -2668.05657850373 -0.000069009747 -2668.05658487954 -0.000006375807 -2668.05657867425 0.000006205290 -2668.05658958387 -0.000010909626 -2668.05658993668 -0.000000352813 -2668.05658996133 -0.000000024642 -2668.05658996266 -0.000000001329 -2668.05658996269 -0.000000000033 -2668.05658996263 0.000000000058 -2668.05658996 18 2.660738030416e+03 -1.400717152574e+04 4.825015681592e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416108 IEndB= 416108 NGot= 402653184 MDV= 402385123 LenX= 402385123 LenY= 402253638 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. -1.38880878e+00 -6.58550867e-01 2.30012837e-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 17 16 9 9 9 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.037324493 0.038195208 -0.022941005 0.026715815 0.035448386 -0.022920507 0.053162965 0.008738377 -0.046077465 -0.036647060 -0.063869322 0.000480829 -0.040516646 0.058308164 0.018414458 0.055875129 -0.001736078 0.044037665 -0.044238521 0.058652562 0.000842869 -0.033785461 -0.063454955 -0.016586703 0.048475928 0.043390548 -0.024686923 -0.013011049 0.000823768 0.072852754 -0.004494487 -0.067085192 -0.030242496 -0.032292499 0.033445214 -0.026945968 0.003727486 -0.002716519 0.004365329 0.001709671 -0.002615473 0.001159434 0.006257327 -0.002069669 -0.000186667 -0.019136968 -0.035049333 0.021916806 0.000349691 0.000948453 -0.003536134 0.001016122 0.000702446 0.004141201 0.003260799 -0.001948310 0.009339616 0.004381578 0.003465632 -0.008279646 0.004297276 0.009099625 -0.005701967 -0.012167411 -0.001241438 0.000036388 -0.004642883 -0.003281420 0.003775278 0.020542995 -0.002960620 0.025299562 0.018969259 0.005987510 -0.026309278 0.006102690 0.006232208 0.002429591 0.001262863 0.002459751 -0.004768430 -0.001869572 -0.015872290 0.010246953 -0.007894333 -0.037014375 0.023903157 0.003474381 -0.001558465 0.011104395 -0.006892676 -0.007773517 -0.005622831 -0.004409420 -0.009620505 0.004973088 -0.027835196 0.016114529 -0.012997814 -0.003654808 -0.000032825 -0.000480068 -0.002562967 -0.000179090 0.001107396 0.001356577 0.000022499 0.000017244 0.000007535 0.001319383 -0.000330315 -0.000106456 0.001450663 -0.003821228 0.000527566 -0.000336119 0.002213733 -0.001577012 -0.001764407 -0.001586380 -0.001062722 -0.002625004 0.001364080 0.072852754 0.023041466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2668.14290090252 -2668.14293557858 -0.000034676064 -2668.14293493563 0.000000642946 -2668.14293585059 -0.000000914952 -2668.14293589166 -0.000000041076 -2668.14293591894 -0.000000027282 -2668.14293592005 -0.000000001106 -2668.14293592022 -0.000000000167 -2668.14293592020 0.000000000013 -2668.14293592 9 2.657922464758e+03 -1.388637270174e+04 4.766715148090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 416108 IEndB= 416108 NGot= 402653184 MDV= 402385123 LenX= 402385123 LenY= 402253638 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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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97534 1.00888 1.10531 0.91704 1.78825 1.79768 1.80078 0.22810 0.22738 0.22720 0.74254 0.86250 0.90124 0.65154 0.83322 0.89236 0.74120 1.22709 0.98099 1.00427 1.12426 0.83230 1.78898 1.80031 1.80190 0.21186 0.20986 0.20976 0.58240 0.73067 0.74934 0.27151 0.60204 0.65625 1.13103 0.86123 1.03152 0.91151 1.33982 1.35512 1.21566 0.45682 0.46979 0.38061 1.13105 0.86123 1.03179 0.91438 1.34971 1.18064 1.37367 0.46313 0.37305 0.47935 1.13104 0.86123 1.03128 0.91483 1.22040 1.28460 1.40195 0.38613 0.43145 0.49295 1.13103 0.86123 1.03094 0.91402 1.31671 1.37344 1.21870 0.45008 0.47866 0.38283 1.13103 0.86123 1.03136 0.91238 1.13228 1.36606 1.41115 0.33906 0.47369 0.49641 1.13105 0.86123 1.03221 0.91344 1.40402 1.08912 1.41011 0.50004 0.31841 0.49555 1.13103 0.86121 1.03270 0.90792 1.13260 1.37591 1.40100 0.33599 0.47643 0.49154 1.13104 0.86123 1.03182 0.91456 1.40923 1.40939 1.08650 0.49824 0.49533 0.31496 1.13104 0.86122 1.03220 0.91427 1.41305 1.09463 1.39745 0.49941 0.31728 0.48718 1.13255 0.85913 0.97451 0.88419 1.27804 1.05715 1.03211 0.40884 0.30010 0.31379 1.15918 0.83097 0.81667 0.77153 0.95300 1.02628 1.10823 0.09122 0.19248 0.31464 1.15972 0.83028 0.88446 0.75607 0.91396 1.03186 0.99058 -0.06435 0.25658 0.25239 1.17433 0.81385 0.75314 0.44116 0.89005 0.80365 0.91950 -0.07716 0.21444 -0.24655 1.17450 0.81389 0.78847 0.28842 0.90554 0.79931 0.78982 0.04937 0.10189 0.13170 1.17427 0.81401 0.75513 0.39674 0.91979 0.82854 0.88602 -0.19298 0.22138 -0.12832 1.17427 0.81400 0.75507 0.39293 0.92760 0.82857 0.87798 -0.17206 0.21023 -0.12361 1.17438 0.81376 0.75513 0.60414 0.92734 0.73668 0.94593 0.08890 0.18991 0.17262 1.17438 0.81386 0.75335 0.63227 0.92014 0.73408 0.95349 0.10815 0.18724 0.22182 1.17436 0.81400 0.75855 0.36907 0.85799 0.80379 0.91191 0.15542 -0.08344 -0.17834 1.17437 0.81387 0.75243 0.62690 0.97355 0.73900 0.89973 0.20570 0.19270 0.06631 1.17438 0.81416 0.76236 0.47626 0.85269 0.84998 0.85198 -0.02313 0.21539 0.21478 1.17487 0.81369 0.81128 0.37186 0.76616 0.69851 0.82376 0.10314 0.07796 0.10431 1.17487 0.81369 0.80995 0.38651 0.72327 0.70532 0.85880 0.10010 0.07784 0.10893 1.17438 0.81402 0.75562 0.53724 0.79524 0.91660 0.90461 0.20549 0.14946 0.10052 1.17438 0.81401 0.75429 0.53553 0.79398 0.88338 0.93807 0.19943 0.05239 0.19971 1.17423 0.81422 0.76303 0.23861 0.84679 0.88765 0.89108 -0.09416 -0.00621 0.03594 1.17446 0.81390 0.72808 0.91427 0.80060 0.86989 0.87233 0.10223 0.17679 0.22186 1.17442 0.81413 0.75726 0.53711 0.77990 0.87971 0.94398 0.18492 -0.00812 0.14294 1.17442 0.81413 0.75691 0.53232 0.78671 0.89974 0.91769 0.21694 0.11137 -0.00665 1.17443 0.81415 0.75807 0.54684 0.77648 0.90827 0.91280 0.19385 0.13201 0.00873 1.17486 0.81371 0.81143 0.37394 0.79074 0.74615 0.74972 0.08556 0.09379 0.08940 0.50937 0.19360 0.50475 0.18628 0.50612 0.19550 0.51227 0.21532 0.51309 0.23028 0.51375 0.24468 0.51403 0.24624 0.51403 0.24475 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 Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.072793 0.475011 -0.153099 -0.158005 -0.155847 -0.157650 -0.154645 -0.155191 -0.146330 -0.152309 -0.147739 -0.240394 -0.264183 -0.011544 0.313586 0.157080 0.325428 0.315024 -0.408796 -0.498795 0.416676 -0.444568 -0.188846 0.254447 0.240723 -0.353198 -0.345187 0.448804 -0.674410 -0.206256 -0.203587 -0.225634 0.270709 0.297034 0.308969 0.298381 0.272411 0.256625 0.241564 0.239732 0.241218 0.00000 -6.77765938e-01 -5.95841509e-01 1.29424024e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7227 -1.5145 0.3290 2.3172 -237.9607 -195.6173 -206.3199 11.9626 -8.3233 3.4550 -24.6614 17.6820 6.9794 11.9626 -8.3233 3.4550 -232.9639 -84.4105 168.2976 -64.3991 35.5555 14.2013 2.3427 -42.7588 66.4418 -8.8052 -18929.7163 -2648.6047 -3801.1157 469.5323 -848.4464 233.3964 883.2203 -530.3219 904.0792 -3506.7128 -3907.2862 -1061.7989 381.0938 -183.0451 86.2405 0 -2668.1429359 4.755E-9 3.437E-5 -18.3351509,13.1461352,5.1890156,8.8938829,-6.1881749,2.5687143 C01 [X(C19H8Cl1F9N2O1S1)] -0.6777659 -0.5958415 0.129424 @ -0.000004822 0.000005300 0.000004424 0.000019679 0.000014515 0.000028950 0.000033993 0.000028812 -0.000061766 -0.000005431 -0.000026006 -0.000023650 0.000046809 -0.000057274 -0.000024374 0.000061328 0.000034259 0.000091250 -0.000020231 0.000006864 -0.000001137 -0.000010267 0.000113941 0.000004712 0.000050377 0.000021883 -0.000012187 -0.000001296 -0.000008671 -0.000027802 0.000005158 -0.000013333 -0.000011103 -0.000035152 -0.000004555 -0.000007230 0.000014871 -0.000016507 0.000033306 0.000018839 -0.000005041 0.000019274 0.000006783 -0.000024860 -0.000020321 -0.000038978 0.000036670 0.000007636 -0.000007633 0.000005040 -0.000000334 0.000027381 0.000049668 0.000020305 0.000022479 -0.000009815 -0.000002635 0.000014455 -0.000019747 -0.000007696 -0.000014111 0.000017308 -0.000006820 0.000000647 -0.000016643 0.000004800 0.000001023 0.000000161 -0.000061898 -0.000083979 0.000053842 0.000083402 -0.000054106 -0.000194737 -0.000094120 0.000003275 0.000003433 -0.000000034 -0.000008641 0.000006710 -0.000009270 -0.000010110 0.000014914 0.000033587 0.000033315 -0.000030855 -0.000041489 -0.000001782 -0.000010476 0.000005611 0.000000388 -0.000001158 -0.000009490 0.000005579 -0.000002255 0.000014095 -0.000058402 -0.000000655 0.000073774 -0.000004935 0.000007978 -0.000002967 -0.000003714 -0.000001057 0.000001433 -0.000002812 0.000022340 -0.000008059 0.000000387 -0.000001824 0.000001593 0.000005345 0.000002769 -0.000001082 -0.000001928 0.000000657 0.000003992 -0.000001332 -0.000001109 0.000001124 -0.000002451 -0.000000483 0.000002194 510.7197287999997 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000179316 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H8ClF9N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 510.7197287999997 0 1 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7876.inp" -scrdir="/scratch/" chk=000179316-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 000179316 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 35 32 19 19 19 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 1 1 1 1 1 1 1 1 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000235 0.000051 0.112278 0.026970 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.053494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3793.5922009945 362 848 362 129 129 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 0 510.7197287999997 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.087042 0.000000 10.323479 7.377752 0.000000 11.619791 8.593000 2.268006 0.000000 11.803414 8.760190 2.271859 2.263570 0.000000 10.475715 7.821222 7.184338 6.724365 6.312671 0.000000 12.055763 9.165291 6.402055 5.530955 4.952548 2.272813 0.000000 11.363601 8.587402 6.904094 5.785387 6.038478 2.265091 2.265896 0.000000 3.011473 4.724417 11.873912 12.709019 13.134695 10.517547 12.386250 11.259586 0.000000 4.475042 4.916471 11.457935 12.023111 12.376015 8.829814 10.856717 9.646497 2.268315 0.000000 4.488212 4.926627 11.203356 11.669798 12.400357 9.611285 11.402993 9.959034 2.267522 2.264843 0.000000 5.667324 2.606117 4.871098 6.106866 6.154143 6.224911 7.087199 6.819991 7.135433 6.814997 6.829771 0.000000 5.606695 2.863045 6.341127 6.871914 7.275561 5.397148 6.759398 5.840665 6.019680 5.178813 5.193162 2.327117 0.000000 4.080697 2.681865 8.596595 9.195441 9.657250 7.119341 8.823339 7.692413 3.688231 2.926708 2.932496 4.086214 2.396941 0.000000 7.678776 4.625679 4.200735 4.619749 4.783447 4.219678 4.844286 4.482289 8.503402 7.613761 7.700188 2.401030 2.529424 4.920823 0.000000 6.181335 3.131415 5.032972 5.804934 6.023564 5.218644 6.212250 5.690123 7.121743 6.449617 6.488619 1.271290 1.412041 3.669021 1.504320 0.000000 9.837724 6.751469 2.429856 2.427671 2.425684 4.805683 4.202834 4.533758 10.887958 10.056175 10.033199 4.207435 4.932796 7.327677 2.447089 3.787024 0.000000 9.878255 6.906703 4.850835 4.389221 4.252107 2.426693 2.427679 2.431102 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1.412376 6.078627 6.912419 2.449771 0.000000 8.970637 6.897658 8.597898 7.920448 8.885134 5.203908 6.538390 4.481323 8.000481 6.437176 6.192623 6.380083 4.277307 4.912504 5.041347 5.164770 6.600156 5.155988 4.483455 6.109696 2.811471 6.188484 5.090016 7.898955 5.203971 2.451411 2.448772 6.216715 7.224070 1.415094 1.413636 0.000000 3.484438 4.143868 10.933197 11.604881 12.084927 9.250661 11.117601 9.904809 1.407702 1.418696 1.415997 6.277299 4.850138 2.456509 7.368977 6.067569 9.775377 9.124405 7.736937 8.505611 5.109570 10.065443 3.626233 11.013006 9.765297 4.989868 5.979795 1.500031 2.605281 5.801212 6.674401 6.599413 0.000000 8.196803 5.450514 6.121290 6.075928 6.093027 2.517378 4.020294 3.271493 8.377238 6.955344 7.452917 3.978382 2.891414 4.806516 2.185556 2.836611 3.910760 2.168272 1.092203 3.442619 2.589805 3.437898 4.139096 5.416840 2.706691 2.695344 3.268881 6.099975 6.516616 3.407525 3.872720 3.929905 7.113082 0.000000 8.076884 5.055603 2.434856 3.632182 3.913310 6.086281 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9.397861 8.512052 9.557040 5.688585 6.910699 4.720609 8.781845 7.152660 6.873875 7.456370 5.372178 5.896670 6.009346 6.232958 7.366477 5.831874 5.348066 7.010863 3.906373 6.840018 6.159181 8.613999 5.667169 3.441962 3.440398 7.152820 8.222963 2.179491 2.178388 1.094911 7.393304 4.805782 7.721017 7.432987 4.350523 4.350454 2.511936 2.512448 0.000000 C19H8ClF9N2OS 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 0 510.7197287999997 AuxInfo=1/0/N:32,30,31,26,27,19,20,22,15,18,17,21,28,29,16,23,25,24,33,1,6,7,8,3,4,5,9,10,11,14,13,12,2/E:(2,3)(4,5)(6,7)(10,11)(17,18)(21,22,23,24,25,26)(27,28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,30.2,32.1/rA:41ClSFFFFFFFFFO1NN2C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;;;;;;;;;s12s13s15;;;s15s18;s15s17;s13;s17s18;s2s13s14;s3s4s5s17;s6s7s8s18;s21;s21;s14;s1s2s28;s26;s27;s30s31;s9s10s11s28;s19;s20;s22;s26;s27;s30;s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1796009 0.0560649 0.0471867 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= 24753 NPrTT= 128986 LenC2= 18324 LenP2D= 55510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 362 RedAO= T EigKep= 6.22D-04 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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= 328 328 328 329 329 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2667.56201170410 -2667.20851734397 0.353494360121 -2667.94533886192 -0.736821517950 -2667.96216047549 -0.016821613569 -2668.11314706447 -0.150986588975 -2668.13540427790 -0.022257213428 -2668.14189564541 -0.006491367515 -2668.14243463062 -0.000538985210 -2668.14258893027 -0.000154299643 -2668.14259695868 -0.000008028414 -2668.14286073134 -0.000263772656 -2668.14286844305 -0.000007711717 -2668.14286095907 0.000007483981 -2668.14287031072 -0.000009351653 -2668.14287070525 -0.000000394524 -2668.14287071378 -0.000000008529 -2668.14287071512 -0.000000001341 -2668.14287071508 0.000000000038 -2668.14287071513 -0.000000000048 -2668.14287072 19 2.657922784210e+03 -1.388637336249e+04 4.766715506575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 416692 IEndB= 416692 NGot= 402653184 MDV= 402384539 LenX= 402384539 LenY= 402253054 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= 402652408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 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. 123 vectors produced by pass 0 Test12= 3.01D-14 1.00D-09 XBig12= 7.39D+02 1.51D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.01D-14 1.00D-09 XBig12= 3.59D+02 3.35D+00. 123 vectors produced by pass 2 Test12= 3.01D-14 1.00D-09 XBig12= 1.28D+00 1.35D-01. 123 vectors produced by pass 3 Test12= 3.01D-14 1.00D-09 XBig12= 2.79D-03 6.22D-03. 118 vectors produced by pass 4 Test12= 3.01D-14 1.00D-09 XBig12= 1.67D-06 1.07D-04. 38 vectors produced by pass 5 Test12= 3.01D-14 1.00D-09 XBig12= 2.28D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 3.01D-14 1.00D-09 XBig12= 7.95D-14 4.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.618 -17.234 278.225 -20.202 10.688 159.881 605.288 -16.596 608.530 -52.432 15.806 308.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10325S Sun Oct 8 02:12:50 2017 -100.75219 -88.17258 -24.33105 -24.33065 -24.33029 -24.32603 -24.32376 -24.32268 -24.31613 -24.30817 -24.30816 -18.80024 -14.11392 -14.05172 -10.18100 -10.17915 -10.16910 -10.06447 -10.04350 -10.02222 -9.99857 -9.99052 -9.98999 -9.98961 -9.98703 -9.98173 -9.97957 -9.97592 -9.94708 -9.94362 -9.94164 -9.94039 -9.94006 -9.23072 -7.77204 -7.05738 -7.04239 -7.04170 -5.79421 -5.78974 -5.78313 -1.21417 -1.21253 -1.19771 -1.14055 -1.13872 -1.13256 -1.13084 -1.12290 -1.11553 -1.01820 -0.95825 -0.91301 -0.86107 -0.83925 -0.81129 -0.78372 -0.77651 -0.76297 -0.74523 -0.71520 -0.71369 -0.68218 -0.67758 -0.67151 -0.63817 -0.61441 -0.60487 -0.60306 -0.58572 -0.57970 -0.56530 -0.54771 -0.54035 -0.53861 -0.53827 -0.53618 -0.52561 -0.52437 -0.50927 -0.50456 -0.49924 -0.49747 -0.48514 -0.47444 -0.47251 -0.45634 -0.43432 -0.42959 -0.42889 -0.41697 -0.41505 -0.41300 -0.41170 -0.41105 -0.40965 -0.40895 -0.40188 -0.39949 -0.39867 -0.39574 -0.39475 -0.39152 -0.38476 -0.38363 -0.38072 -0.37462 -0.37236 -0.36966 -0.36740 -0.36555 -0.36401 -0.36343 -0.35916 -0.35475 -0.35304 -0.34954 -0.34869 -0.34167 -0.30928 -0.30600 -0.29926 -0.29786 -0.28561 -0.27883 -0.26613 -0.25910 -0.25771 -0.23865 -0.13808 -0.12069 -0.10104 -0.08387 -0.07346 -0.07209 -0.05925 -0.05169 -0.03805 -0.00077 0.00206 0.00774 0.01519 0.01604 0.02418 0.02986 0.04201 0.05294 0.05571 0.06023 0.07391 0.08145 0.08341 0.09460 0.10082 0.10402 0.10603 0.11300 0.12009 0.12422 0.12725 0.13986 0.15127 0.15929 0.17029 0.18063 0.18321 0.18512 0.19125 0.19669 0.20716 0.21000 0.21486 0.22277 0.22454 0.22549 0.23088 0.23563 0.24127 0.24476 0.25194 0.25584 0.25728 0.26904 0.27677 0.27864 0.28674 0.28913 0.29597 0.30326 0.30822 0.31074 0.31865 0.32397 0.32618 0.32987 0.33274 0.33530 0.33887 0.34464 0.35149 0.35320 0.36355 0.36761 0.37525 0.37972 0.38826 0.39271 0.39752 0.40036 0.40082 0.40822 0.41227 0.42151 0.42865 0.43165 0.43877 0.44033 0.44781 0.45342 0.45686 0.46368 0.47144 0.49239 0.49959 0.52212 0.53887 0.54268 0.55097 0.55375 0.56942 0.57702 0.58256 0.58671 0.59377 0.61066 0.61736 0.62654 0.63200 0.64112 0.64826 0.65617 0.66269 0.67517 0.68357 0.68662 0.69427 0.70996 0.71601 0.73091 0.73721 0.74015 0.74669 0.75674 0.76210 0.76479 0.77009 0.77845 0.78362 0.80173 0.80401 0.81172 0.83196 0.83825 0.85749 0.87176 0.88007 0.89101 0.89420 0.89885 0.91436 0.92504 0.92888 0.93131 0.94457 0.94899 0.96432 0.96989 0.97594 0.98818 0.99163 1.00635 1.00776 1.01872 1.02821 1.03495 1.03749 1.04826 1.06215 1.06540 1.07475 1.08425 1.08525 1.09801 1.10169 1.10928 1.12767 1.13014 1.14963 1.15728 1.17135 1.18140 1.18375 1.21776 1.23589 1.29632 1.31339 1.33322 1.42350 1.44929 1.47849 1.50466 1.64680 1.76122 1.76760 1.79085 1.83718 1.84477 1.86790 2.15463 2.17200 2.20507 5.04839 5.08382 5.24382 5.83628 5.85951 5.86812 7.40437 8.82777 22.17341 22.26889 22.31106 22.34681 22.38735 22.39765 22.44658 22.47237 22.50345 22.51415 22.52921 22.57038 22.59869 22.61775 22.63697 22.65433 22.66445 22.73748 22.74266 31.48925 31.51315 41.50411 52.87780 52.89086 52.89270 52.90963 52.91390 52.92735 53.03595 53.04099 53.05998 191.66461 217.73863 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 Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H 0.072810 0.474953 -0.153128 -0.158003 -0.155854 -0.157661 -0.154653 -0.155211 -0.146331 -0.152288 -0.147715 -0.240416 -0.264028 -0.011442 0.313701 0.157031 0.325598 0.315217 -0.409024 -0.498852 0.416623 -0.444558 -0.189078 0.254414 0.240737 -0.353223 -0.345017 0.448890 -0.674430 -0.206319 -0.203629 -0.225631 0.270636 0.297064 0.308924 0.298331 0.272479 0.256547 0.241573 0.239758 0.241204 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 30 31 32 33 Cl S F F F F F F F F F O N N C C C C C C C C C C C C C C C C C C C 0.072810 0.474953 -0.153128 -0.158003 -0.155854 -0.157661 -0.154653 -0.155211 -0.146331 -0.152288 -0.147715 -0.240416 -0.264028 -0.011442 0.313701 0.157031 0.325598 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