Gaussian 09 GINC-KIMIK2029 CBGUSER 000257686 EM64L-G09RevD.01 22-Feb-2018 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 281.65169999999983 0 1 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11448.inp" -scrdir="/scratch/" chk=000257686.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257686 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 20 17 21 4 7 8 5 6 22 9 23 24 10 11 12 25 26 13 14 27 28 29 15 30 16 31 32 33 34 18 35 19 36 17 37 17 38 20 39 20 40 41 42 43 1.7269 1.378 1.4474 1.5017 1.4916 1.4187 1.5509 1.5227 1.1295 1.5251 1.1083 1.1093 1.4099 1.3999 1.5284 1.1154 1.1145 1.4176 1.4184 1.0999 1.0958 1.0969 1.3888 1.0935 1.3991 1.0941 1.0964 1.0977 1.0958 1.3932 1.088 1.3908 1.0898 1.4104 1.0876 1.3985 1.0837 1.3949 1.0903 1.3975 1.0906 1.0935 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 7 3 3 3 5 5 6 4 4 4 9 9 23 4 4 10 3 3 3 12 12 25 3 3 13 5 5 5 27 27 28 6 6 15 6 6 16 7 7 7 32 32 33 8 8 18 8 8 19 10 10 17 11 11 17 2 2 15 13 13 20 14 14 20 1 1 18 2 2 2 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 8 8 5 6 22 6 22 22 9 23 24 23 24 24 10 11 11 12 25 26 25 26 26 13 14 14 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 18 35 35 19 36 36 17 37 37 17 38 38 15 16 16 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43 117.8514 113.331 120.5605 118.5179 111.6684 111.171 106.3743 113.4951 108.148 105.4887 112.3464 110.2909 109.8075 110.0558 109.2802 104.7833 121.3204 119.7449 118.8396 114.4412 108.3469 107.4887 110.2113 110.1816 105.7741 120.7289 120.6145 118.4575 111.5099 112.0565 110.9457 107.5846 107.2525 107.2503 121.0036 119.8987 119.097 121.4493 120.0884 118.4613 111.9335 111.7787 111.0945 106.9557 107.443 107.3785 120.7425 120.6241 118.6307 120.714 120.5279 118.7445 118.8066 121.6654 119.5279 118.3945 119.8825 121.7229 112.7406 125.7609 121.498 119.3354 120.2705 120.3939 119.3966 120.3044 120.2988 119.3533 119.2942 121.3524 110.3498 110.361 101.7735 111.9754 110.9838 110.9556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 21 21 17 17 17 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 3 3 3 6 6 6 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 4 4 11 11 4 4 10 10 3 3 3 25 25 25 26 26 26 3 3 14 14 3 3 13 13 6 6 30 30 6 6 31 31 8 8 35 35 8 8 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 21 21 21 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 41 42 43 5 6 22 5 6 22 12 25 26 12 25 26 13 14 13 14 9 23 24 9 23 24 9 23 24 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 32 33 34 18 35 18 35 19 36 19 36 17 37 17 37 17 38 17 38 20 39 20 39 20 40 20 40 2 16 2 16 2 15 2 15 1 19 1 19 1 18 1 18 179.5886 -0.6559 62.4686 -61.8204 -179.6621 -100.0621 132.0653 17.7171 49.0864 -78.7862 166.8656 73.8574 -162.7389 -48.8619 -75.9733 47.4304 161.3074 -158.6416 26.5647 -11.0469 174.1594 141.8902 -94.928 20.0532 -91.4931 31.6888 146.6699 25.1814 148.3632 -96.6556 -17.2058 166.3806 -144.0839 39.5026 97.6939 -78.7196 60.9723 -59.6952 -179.5427 -62.3413 176.9912 57.1437 -176.891 62.4416 -57.4059 -177.4522 2.8525 -1.0069 179.2978 177.5099 -2.1133 1.0075 -178.6158 -63.2783 56.6845 176.6096 174.3261 -65.711 54.2141 57.9698 177.9327 -62.1422 -174.7795 4.6156 0.1244 179.5195 174.8628 -3.7784 -0.0472 -178.6884 0.3673 -179.5452 -179.935 0.1525 -0.3645 179.7225 179.2648 -0.6483 -0.336 179.8074 -179.743 0.4005 0.183 -179.6647 178.8481 -0.9996 -179.9342 0.2985 -0.0198 -179.7871 179.9632 -0.3013 -0.1255 179.61 -179.5942 0.4783 0.2622 -179.6653 179.67 -0.4024 -0.4822 179.4453 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 258 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13311 LenP2D= 42028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.96D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00306 0.00388 0.00449 0.00510 0.00805 0.01009 0.01069 0.01490 0.01848 0.01945 0.01975 0.01990 0.01999 0.02032 0.02067 0.02092 0.02098 0.02107 0.02110 0.02139 0.02150 0.02155 0.02168 0.02174 0.02189 0.02250 0.03080 0.03752 0.03957 0.04292 0.04818 0.05347 0.05441 0.05534 0.05577 0.05604 0.05766 0.07513 0.08419 0.09607 0.09946 0.10598 0.12383 0.13088 0.15382 0.15838 0.15899 0.15961 0.15997 0.15999 0.16000 0.16000 0.16003 0.16005 0.16019 0.16026 0.16044 0.16062 0.16121 0.16199 0.16398 0.19833 0.21183 0.21685 0.21918 0.22013 0.22064 0.22878 0.23127 0.23836 0.24378 0.24924 0.25002 0.25127 0.25537 0.26019 0.27411 0.28024 0.29086 0.29802 0.30176 0.30735 0.31897 0.32152 0.32672 0.32771 0.32791 0.33470 0.33840 0.33909 0.33957 0.34005 0.34059 0.34099 0.34141 0.34264 0.34342 0.34403 0.34600 0.34719 0.34765 0.34980 0.34999 0.35132 0.35584 0.35740 0.39049 0.40267 0.40447 0.41299 0.41631 0.42752 0.44236 0.44707 0.45011 0.45514 0.45582 0.46468 0.47104 0.49512 0.49801 0.53147 RFO step: Lambda=-1.37994860D-08. 1 2 3 0.00269623 0.00000220 0.00000000 0.00000147 0.00000082 0.00000082 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 3.46010 2.65326 2.76695 2.81821 2.79145 2.66011 2.95897 2.92218 2.09744 2.92177 2.08870 2.08862 2.68668 2.67236 2.92704 2.09034 2.09091 2.70611 2.70595 2.08857 2.09156 2.08879 2.65353 2.07000 2.67486 2.06915 2.08874 2.08636 2.09043 2.66524 2.06533 2.66030 2.06292 2.67939 2.06798 2.67412 2.06789 2.65590 2.06796 2.65927 2.06775 2.09332 2.09314 2.07839 2.04954 2.03373 2.13121 2.10353 1.97924 1.96425 1.80952 2.00595 1.83786 1.84474 1.96719 1.93666 1.88155 1.91941 1.90271 1.85204 2.08658 2.14039 2.05467 1.99961 1.90463 1.88214 1.91832 1.90394 1.84890 2.12014 2.11982 2.04314 1.95686 1.93438 1.93773 1.87357 1.88101 1.87693 2.12093 2.07515 2.08671 2.12334 2.10045 2.05938 1.93523 1.94100 1.92891 1.88308 1.88389 1.88980 2.12078 2.10849 2.05387 2.12028 2.09818 2.06410 2.09286 2.12002 2.07028 2.08559 2.08319 2.11440 2.01467 2.17955 2.08896 2.08683 2.09356 2.10275 2.08880 2.09233 2.10202 2.08862 2.08811 2.10645 1.94335 1.94326 1.83548 1.91179 1.91427 1.91430 3.13034 -0.00803 1.07645 -1.06263 -3.13467 -1.90299 2.06573 0.08071 1.05581 -1.25865 3.03951 1.48961 -2.63452 -0.63373 -1.47228 0.68678 2.68757 -2.91565 0.24126 0.03599 -3.09028 2.40513 -1.71660 0.30446 -1.58395 0.57750 2.59856 0.43854 2.59999 -1.66213 -0.55270 2.64986 -2.85395 0.34861 1.41070 -1.66993 1.00416 -1.08911 3.10925 -1.16679 3.02312 0.93829 3.09264 0.99936 -1.08546 -3.08764 0.08408 -0.00404 -3.11550 3.08620 -0.06041 0.00452 3.14109 -1.07179 1.02350 3.12304 3.05967 -1.12822 0.97132 1.03958 3.13488 -1.04877 -3.11226 0.03939 0.01466 -3.11688 3.11691 0.01386 -0.01001 -3.11306 0.00350 -3.12849 3.11476 -0.01722 -0.00445 3.13680 -3.14113 0.00012 -0.01073 3.14084 3.12110 -0.01051 0.00149 -3.13083 3.10526 -0.02705 3.14136 -0.00328 -0.00957 3.12898 -3.14122 0.00372 0.00072 -3.13752 -3.13655 0.00162 -0.00499 3.13318 3.14110 0.00293 -0.00982 3.13520 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00099 0.00107 0.00095 -0.00194 -0.00190 -0.00169 -0.00164 0.00105 0.00107 0.00099 0.00115 0.00117 0.00108 0.00105 0.00107 0.00099 -0.00128 -0.00134 -0.00142 -0.00148 -0.00131 -0.00137 -0.00036 -0.00037 -0.00043 -0.00042 -0.00043 -0.00049 -0.00035 -0.00036 -0.00042 -0.00010 -0.00024 -0.00004 -0.00018 0.00008 0.00010 0.00003 0.00004 -0.00115 -0.00113 -0.00117 -0.00130 -0.00127 -0.00132 -0.00117 -0.00114 -0.00118 -0.00002 -0.00020 -0.00006 -0.00025 -0.00005 -0.00006 -0.00001 -0.00002 0.00001 -0.00006 0.00015 0.00008 0.00002 -0.00002 0.00000 -0.00003 0.00007 -0.00002 0.00025 0.00016 0.00007 -0.00002 0.00008 -0.00001 0.00003 0.00003 0.00010 0.00010 -0.00004 -0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00008 -0.00004 -0.00006 0.00005 0.00003 -0.00004 0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 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0.00041 0.00040 0.00043 -0.00073 -0.00081 -0.00075 -0.00082 -0.00082 -0.00089 0.00002 0.00006 0.00007 0.00001 0.00004 0.00006 0.00002 0.00006 0.00008 -0.00006 0.00001 0.00002 0.00008 0.00006 -0.00002 -0.00001 -0.00009 -0.00039 -0.00035 -0.00042 -0.00038 -0.00034 -0.00040 -0.00048 -0.00044 -0.00050 -0.00003 -0.00009 0.00000 -0.00006 0.00002 0.00006 0.00000 0.00004 -0.00003 0.00005 -0.00010 -0.00001 0.00002 0.00000 0.00010 0.00008 0.00000 -0.00003 0.00006 0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00004 -0.00007 -0.00004 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00014 -0.00002 -0.00002 -0.00001 0.00007 0.00000 -0.00005 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00005 -0.00006 0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 -0.00001 -0.00003 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 0.00007 -0.00016 0.00010 -0.00006 -0.00007 0.00007 -0.00006 0.00000 -0.00008 0.00010 0.00002 -0.00001 0.00006 -0.00010 -0.00014 0.00014 0.00001 -0.00002 0.00009 -0.00011 0.00004 0.00007 -0.00008 -0.00002 0.00009 -0.00007 -0.00005 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00008 -0.00008 -0.00001 0.00006 0.00000 -0.00004 0.00004 0.00007 -0.00011 0.00005 0.00011 -0.00016 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00019 0.00016 -0.00019 -0.00019 -0.00018 0.00169 0.00156 0.00163 0.00167 0.00154 0.00161 0.00152 0.00163 0.00153 0.00152 0.00162 0.00152 -0.00214 -0.00212 -0.00213 -0.00211 0.00139 0.00140 0.00135 0.00146 0.00147 0.00142 0.00146 0.00147 0.00142 -0.00202 -0.00215 -0.00216 -0.00230 -0.00213 -0.00227 -0.00034 -0.00031 -0.00036 -0.00041 -0.00039 -0.00043 -0.00032 -0.00030 -0.00035 -0.00016 -0.00023 -0.00002 -0.00009 0.00014 0.00008 0.00002 -0.00005 -0.00155 -0.00148 -0.00159 -0.00168 -0.00161 -0.00172 -0.00165 -0.00158 -0.00169 -0.00005 -0.00029 -0.00006 -0.00031 -0.00003 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00005 0.00006 0.00004 -0.00002 0.00010 0.00004 0.00007 -0.00004 0.00031 0.00020 0.00008 -0.00001 0.00005 -0.00004 0.00005 0.00007 0.00003 0.00006 -0.00005 -0.00008 0.00000 -0.00003 -0.00001 0.00000 0.00010 0.00011 -0.00006 -0.00007 0.00002 0.00002 3.46025 2.65324 2.76693 2.81820 2.79152 2.66011 2.95892 2.92217 2.09744 2.92174 2.08871 2.08863 2.68669 2.67232 2.92698 2.09039 2.09088 2.70614 2.70593 2.08858 2.09154 2.08879 2.65350 2.07001 2.67488 2.06916 2.08872 2.08636 2.09043 2.66523 2.06531 2.66031 2.06289 2.67942 2.06798 2.67409 2.06788 2.65587 2.06795 2.65923 2.06775 2.09332 2.09314 2.07839 2.04959 2.03381 2.13128 2.10337 1.97934 1.96419 1.80945 2.00602 1.83780 1.84474 1.96711 1.93676 1.88156 1.91941 1.90276 1.85194 2.08645 2.14053 2.05467 1.99959 1.90472 1.88204 1.91836 1.90400 1.84883 2.12012 2.11991 2.04306 1.95680 1.93442 1.93775 1.87356 1.88101 1.87693 2.12094 2.07519 2.08667 2.12334 2.10048 2.05936 1.93531 1.94092 1.92890 1.88314 1.88389 1.88977 2.12082 2.10856 2.05376 2.12033 2.09829 2.06394 2.09285 2.12005 2.07024 2.08559 2.08318 2.11441 2.01464 2.17958 2.08896 2.08682 2.09354 2.10278 2.08879 2.09232 2.10204 2.08862 2.08811 2.10645 1.94336 1.94326 1.83550 1.91180 1.91426 1.91428 3.13053 -0.00787 1.07626 -1.06282 -3.13486 -1.90130 2.06730 0.08234 1.05748 -1.25711 3.04112 1.49113 -2.63289 -0.63220 -1.47076 0.68840 2.68909 -2.91779 0.23914 0.03386 -3.09239 2.40652 -1.71520 0.30581 -1.58249 0.57897 2.59998 0.44000 2.60146 -1.66071 -0.55472 2.64771 -2.85611 0.34631 1.40857 -1.67219 1.00382 -1.08943 3.10889 -1.16720 3.02273 0.93786 3.09231 0.99906 -1.08581 -3.08780 0.08386 -0.00406 -3.11560 3.08635 -0.06033 0.00454 3.14104 -1.07334 1.02202 3.12145 3.05798 -1.12984 0.96959 1.03793 3.13330 -1.05046 -3.11231 0.03910 0.01460 -3.11718 3.11688 0.01387 -0.01002 -3.11303 0.00348 -3.12849 3.11481 -0.01716 -0.00441 3.13678 -3.14103 0.00016 -0.01067 3.14080 3.12141 -0.01031 0.00157 -3.13084 3.10532 -0.02709 3.14141 -0.00321 -0.00954 3.12904 -3.14127 0.00364 0.00073 -3.13754 -3.13655 0.00162 -0.00488 3.13329 3.14104 0.00286 -0.00979 3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.010784 0.002696 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.515092e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 20 17 21 4 7 8 5 6 22 9 23 24 10 11 12 25 26 13 14 27 28 29 15 30 16 31 32 33 34 18 35 19 36 17 37 17 38 20 39 20 40 41 42 43 1.831 1.404 1.4642 1.4913 1.4772 1.4077 1.5658 1.5463 1.1099 1.5461 1.1053 1.1052 1.4217 1.4142 1.5489 1.1062 1.1065 1.432 1.4319 1.1052 1.1068 1.1053 1.4042 1.0954 1.4155 1.0949 1.1053 1.1041 1.1062 1.4104 1.0929 1.4078 1.0917 1.4179 1.0943 1.4151 1.0943 1.4054 1.0943 1.4072 1.0942 1.1077 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 17 4 4 7 3 3 3 5 5 6 4 4 4 9 9 23 4 4 10 3 3 3 12 12 25 3 3 13 5 5 5 27 27 28 6 6 15 6 6 16 7 7 7 32 32 33 8 8 18 8 8 19 10 10 17 11 11 17 2 2 15 13 13 20 14 14 20 1 1 18 2 2 2 41 41 42 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 7 8 8 5 6 22 6 22 22 9 23 24 23 24 24 10 11 11 12 25 26 25 26 26 13 14 14 27 28 29 28 29 29 15 30 30 16 31 31 32 33 34 33 34 34 18 35 35 19 36 36 17 37 37 17 38 38 15 16 16 20 39 39 20 40 40 18 19 19 41 42 43 42 43 43 117.4299 116.5239 122.1094 120.5232 113.4022 112.5432 103.6781 114.9327 105.3014 105.696 112.7115 110.9623 107.8046 109.9742 109.017 106.1138 119.5525 122.6355 117.7239 114.5691 109.1272 107.8387 109.9118 109.0875 105.9344 121.4748 121.4565 117.0632 112.1197 110.8317 111.0236 107.3477 107.774 107.5403 121.5205 118.8975 119.5597 121.6585 120.3469 117.994 110.8807 111.2112 110.5185 107.8927 107.9392 108.2777 121.5119 120.8076 117.6781 121.4833 120.2171 118.264 119.9118 121.468 118.618 119.4958 119.3582 121.146 115.4319 124.8791 119.6887 119.5665 119.9524 120.4786 119.6796 119.8814 120.4368 119.669 119.6398 120.6909 111.3459 111.3409 105.1651 109.5378 109.6798 109.6812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 21 21 17 17 17 7 7 7 8 8 8 4 4 4 8 8 8 4 4 7 7 3 3 3 6 6 6 22 22 22 3 3 5 5 22 22 4 4 4 23 23 23 24 24 24 4 4 11 11 4 4 10 10 3 3 3 25 25 25 26 26 26 3 3 14 14 3 3 13 13 6 6 30 30 6 6 31 31 8 8 35 35 8 8 36 36 10 10 37 37 11 11 38 38 13 13 39 39 14 14 40 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 21 21 21 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 15 16 41 42 43 5 6 22 5 6 22 12 25 26 12 25 26 13 14 13 14 9 23 24 9 23 24 9 23 24 10 11 10 11 10 11 27 28 29 27 28 29 27 28 29 15 30 15 30 16 31 16 31 32 33 34 32 33 34 32 33 34 18 35 18 35 19 36 19 36 17 37 17 37 17 38 17 38 20 39 20 39 20 40 20 40 2 16 2 16 2 15 2 15 1 19 1 19 1 18 1 179.3552 -0.4601 61.6759 -60.8841 -179.6036 -109.0334 118.3579 4.6242 60.4934 -72.1153 174.151 85.3483 -150.9466 -36.31 -84.3553 39.3497 153.9863 -167.0546 13.8231 2.0622 -177.0601 137.8038 -98.3542 17.4442 -90.7536 33.0884 148.8868 25.1265 148.9686 -95.2331 -31.6672 151.8258 -163.5193 19.9737 80.8273 -95.6798 57.5342 -62.4015 178.1468 -66.8523 173.212 53.7603 177.195 57.2594 -62.1923 -176.9086 4.8176 -0.2314 -178.5051 176.8264 -3.4614 0.2589 179.9712 -61.4093 58.6423 178.937 175.306 -64.6425 55.6523 59.5637 179.6153 -60.09 -178.3193 2.257 0.8399 -178.5838 178.5858 0.7944 -0.5735 -178.365 0.2003 -179.2491 178.4628 -0.9866 -0.2548 179.7254 -179.9736 0.0067 -0.6151 179.9568 178.826 -0.6022 0.0853 -179.3833 177.9185 -1.5501 179.9866 -0.1879 -0.5484 179.2772 -179.9787 0.2134 0.0414 -179.7665 -179.7108 0.0928 -0.2857 179.5179 179.9718 0.1681 -0.5626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65169999999983 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.279427 0.000000 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1.388754 2.800828 6.607319 5.800503 4.306988 0.000000 8.630561 2.471213 4.927860 3.827618 4.342730 2.441515 6.087118 5.479835 4.643313 2.810360 1.399078 6.996738 6.868311 4.956580 2.450719 0.000000 8.448802 1.377979 5.076740 4.316499 5.144865 2.794748 6.231483 5.534848 5.708246 2.409469 2.402908 7.370826 6.822860 5.020501 1.410414 1.398466 0.000000 2.699909 8.590608 3.738821 4.967064 5.162827 5.598159 4.259891 2.443276 6.622851 5.481037 6.753102 4.651978 1.393193 2.806071 6.526741 7.647567 7.530430 0.000000 2.701267 6.928384 3.736105 4.346194 4.323934 4.480407 4.942899 2.441597 5.808278 4.463027 5.301062 5.514359 2.804715 1.390791 5.244601 5.989934 5.946979 2.434648 0.000000 1.726869 8.113163 4.217280 5.166287 5.197028 5.529468 5.108398 2.801241 6.690314 5.414368 6.505202 5.565784 2.406457 2.407384 6.278622 7.259208 7.141146 1.394927 1.397529 0.000000 10.298597 1.447387 7.467401 6.582457 7.180885 5.089036 8.623325 7.865374 7.483233 4.825042 4.271314 9.706668 9.157926 7.172622 3.662739 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0.000000 4.954501 8.591077 2.739603 4.208229 4.863153 5.122278 2.568505 2.201881 6.145199 5.097688 6.395214 2.920008 1.092923 3.447771 6.320899 7.424715 7.392663 2.148410 3.911889 3.408375 9.769023 4.645863 5.316437 4.303288 2.048987 3.606818 6.835345 6.073832 6.791230 4.342009 6.773001 3.854393 2.423790 3.444298 0.000000 4.958632 5.521310 2.728141 2.629856 2.803015 2.515392 4.198343 2.194430 4.240773 3.149134 2.974251 5.067809 3.442799 1.091650 3.994163 3.864140 4.302130 3.912603 2.151503 3.411890 6.284000 3.735331 2.276560 3.113075 4.607326 4.706051 4.501429 4.957752 4.753401 3.483165 3.232727 5.139100 5.000995 6.108700 4.371179 0.000000 8.180636 2.563483 4.939654 4.749479 6.056026 3.463212 5.595149 5.275318 6.867251 2.184861 3.908420 7.103949 6.197723 5.189490 1.094327 3.432290 2.166624 6.901535 6.014069 6.813544 4.024216 5.043049 6.035597 6.785312 5.603468 5.255833 6.462960 7.245258 7.814164 2.515972 5.002932 7.367645 7.629007 7.681874 6.637700 4.797307 0.000000 9.161344 2.792274 5.921575 4.769211 5.026200 3.451561 7.065821 6.311771 5.244652 3.913097 2.172510 8.106022 7.695459 5.627885 3.449879 1.094279 2.191285 8.365991 6.512878 7.841264 2.590473 5.183117 4.525209 6.072957 7.677911 6.816603 4.462749 6.073604 5.761136 5.008213 2.465946 7.804207 8.548222 8.981414 8.401148 4.588832 4.345352 0.000000 2.939123 9.532817 4.649222 5.976820 6.365725 6.615911 4.943791 3.467393 7.816480 6.536955 7.687438 5.255095 2.174370 3.915969 7.520436 8.555208 8.480922 1.094316 3.436861 2.175543 10.635005 6.691676 6.445097 5.756170 4.409580 5.970400 8.523895 7.978326 8.274835 5.912048 8.042812 6.074541 4.503592 5.803591 2.464518 5.006896 7.745730 9.442148 0.000000 2.939400 6.947293 4.645738 5.001459 4.971318 4.910231 5.953224 3.464418 6.425048 5.196960 5.230490 6.676789 3.913873 2.171167 5.749297 5.784764 6.028445 3.436199 1.094205 2.176615 7.611729 6.101009 4.299548 4.917657 6.038316 6.694850 6.801933 7.158823 6.696410 5.341405 5.432186 6.945795 6.257372 7.674939 5.006057 2.470013 6.286689 6.335890 4.341728 0.000000 10.877370 2.133489 7.708150 6.673670 7.217761 5.214593 8.673240 8.160798 7.353843 5.128421 4.234192 9.873387 9.464767 7.570693 4.099445 2.879919 2.778254 10.130418 8.387438 9.638162 1.107739 6.904464 6.837159 8.276089 9.147855 8.237330 6.459412 8.037030 7.953767 6.133785 4.735897 9.651682 10.434556 10.623186 10.102434 6.623839 4.528655 2.384796 11.159196 8.191879 0.000000 9.699873 2.133351 7.555783 6.681873 7.122791 5.203507 8.716388 7.694472 7.555021 5.117050 4.226948 9.942534 8.935663 6.847322 4.089294 2.874843 2.772517 9.371339 7.406692 8.674501 1.107642 7.186966 6.523514 8.091959 9.107716 8.497449 6.828555 8.382333 8.068075 6.113490 4.729548 9.812512 10.330497 10.793687 9.716985 5.919592 4.514479 2.383962 10.393802 7.027825 1.809594 0.000000 10.875819 2.048439 8.472167 7.676866 8.368148 6.138245 9.452185 8.727087 8.749221 5.716548 5.371861 10.786985 9.901773 8.059202 4.433873 3.963641 3.328572 10.400973 8.665872 9.829224 1.099836 8.022124 7.925645 9.356729 9.743861 9.083388 7.954206 9.444789 9.385886 6.598741 6.038074 10.724070 11.285755 11.523099 10.580576 7.221709 4.492183 3.684300 11.370930 8.390504 1.804801 1.804737 0.000000 0.3219286 0.1609435 0.1252422 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= 252 253 254 254 254 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 75972 LenC2= 13268 LenP2D= 41673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.28D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1287.52188059802 -1287.64830436835 -0.126423770328 -1287.88191016277 -0.233605794424 -1287.87258700784 0.009323154927 -1287.90111054075 -0.028523532900 -1287.90393613930 -0.002825598558 -1287.90405220785 -0.000116068545 -1287.90406689377 -0.000014685921 -1287.90445157764 -0.000384683869 -1287.90445149103 0.000000086610 -1287.90445208593 -0.000000594903 -1287.90445236737 -0.000000281438 -1287.90445239233 -0.000000024962 -1287.90445239436 -0.000000002030 -1287.90445239453 -0.000000000168 -1287.90445239451 0.000000000016 -1287.90445239 16 1.283201994868e+03 -6.550741595082e+03 2.213467334669e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12916897e+00 1.42672583e+00 -6.71750110e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027200109 -0.039786186 -0.001659539 0.006656838 -0.006815371 0.006907839 -0.004061950 0.014824031 -0.001909766 -0.006859285 0.001352155 0.009896716 -0.004692128 -0.003373815 -0.005623702 -0.002921690 0.004528494 -0.000071837 0.007415228 -0.008248042 0.011964036 0.013047283 0.012208610 0.005524391 0.002584628 0.000777668 -0.007679756 -0.007372359 0.002526096 0.008130033 0.000405449 0.002968338 -0.008939585 -0.004633484 0.002748509 -0.004136982 0.000330257 0.006444286 0.002013148 0.007030752 0.002071174 -0.004099427 -0.000425404 0.001537667 -0.002391479 0.003212923 -0.000880157 -0.002550459 -0.002639112 -0.003854784 0.012308425 -0.005236820 0.000462015 0.002520474 0.001202553 -0.004080111 -0.003196617 0.013274203 0.018471966 0.001022690 0.001861387 -0.006424477 0.012048384 -0.008205727 -0.009587989 -0.001374025 0.001307146 0.002547114 0.000113194 0.002806141 0.001197597 0.001942523 0.004266834 0.002759056 -0.004453996 -0.003945215 -0.003019142 -0.001814238 0.001198763 0.003342828 -0.001717177 -0.001431293 0.006260217 0.003231984 -0.001789907 -0.000142979 -0.005718930 -0.002131277 0.001402360 -0.001728807 0.001387723 -0.002943692 0.001382820 0.004059391 0.001956930 -0.003545146 -0.003336512 -0.003487196 -0.000413599 -0.001977448 0.005468700 0.003773509 -0.002208494 0.001421890 0.000823026 0.000849210 -0.000344316 0.000735407 0.001775854 -0.002427800 0.002782750 0.005400087 -0.000798639 -0.004641351 -0.002684233 -0.000316727 0.000967882 0.000738469 -0.002127088 -0.001081189 0.005889427 0.005596017 -0.005033520 0.000823122 -0.003135753 -0.008869923 0.006228781 -0.001079452 -0.005438179 0.039786186 0.006706611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1287.92038574636 -1287.92059329945 -0.000207553086 -1287.92059269657 0.000000602879 -1287.92069075779 -0.000098061223 -1287.92068841167 0.000002346116 -1287.92069165077 -0.000003239095 -1287.92069164918 0.000000001589 -1287.92069166592 -0.000000016741 -1287.92069166696 -0.000000001037 -1287.92069166710 -0.000000000145 -1287.92069166706 0.000000000038 -1287.92069167 11 1.282309776411e+03 -6.497459609809e+03 2.187287569785e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845135. IVT= 227712 IEndB= 227712 NGot= 939524096 MDV= 345774554 LenX= 345774554 LenY= 345705469 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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0.73153 0.91839 0.87056 0.69196 0.98805 1.13233 0.85936 0.94548 0.90180 1.04834 1.22360 1.15689 0.23631 0.40248 0.35746 1.15911 0.83113 0.80297 0.74892 1.03002 0.96700 1.08993 0.20845 0.07335 0.27472 1.17438 0.81396 0.72721 0.64144 0.80726 0.92648 0.85096 0.03811 0.12941 0.08715 1.17429 0.81419 0.72427 0.63575 0.91492 0.89813 0.84576 0.18637 0.13056 0.07839 1.17438 0.81389 0.74973 0.43663 0.86675 0.80848 0.91222 -0.04750 0.11056 -0.27676 1.17432 0.81424 0.73377 0.63562 0.92214 0.82908 0.88013 0.16086 0.10361 0.14978 1.17440 0.81411 0.76605 0.30463 0.87705 0.85109 0.84356 -0.08376 -0.05516 0.08069 1.17425 0.81432 0.72322 0.70357 0.91076 0.88515 0.90724 0.21889 0.17834 0.21673 1.17438 0.81399 0.75104 0.55700 0.89068 0.80001 0.92439 0.11912 0.19443 0.12865 1.17436 0.81396 0.74617 0.58361 0.87545 0.80584 0.93676 0.08916 0.20591 0.19356 1.17425 0.81435 0.72549 0.68627 0.89878 0.89931 0.90792 0.18357 0.18763 0.19771 1.17431 0.81410 0.74563 0.53419 0.87443 0.91763 0.84372 0.11079 0.12408 0.24169 1.17431 0.81408 0.75063 0.50746 0.90926 0.88519 0.84203 0.16510 0.01304 0.22318 1.17434 0.81407 0.74814 0.55967 0.87690 0.81976 0.93130 0.08312 0.20394 0.15863 1.17431 0.81408 0.74352 0.54289 0.89806 0.83463 0.90547 0.16177 0.23656 0.07010 1.17448 0.81402 0.77609 0.32629 0.79227 0.79421 0.94086 -0.00748 0.13384 -0.06398 1.17438 0.81406 0.75121 0.53642 0.90608 0.88932 0.82087 0.18722 -0.03158 0.17899 1.17438 0.81405 0.75088 0.54508 0.87042 0.92668 0.81999 0.01305 0.15843 0.18924 1.17445 0.81403 0.74345 0.65435 0.86970 0.78611 0.88998 0.03564 -0.01535 0.16745 1.17435 0.81432 0.74826 0.68677 0.83651 0.93734 0.86135 0.14253 0.18328 0.15271 0.51429 0.28254 0.51590 0.26656 0.51263 0.25005 0.51622 0.26112 0.51685 0.25879 0.51239 0.25854 0.51096 0.27646 0.51046 0.26427 0.51494 0.23309 0.51844 0.24495 0.51112 0.26947 0.51037 0.25087 0.50879 0.27519 0.51828 0.25021 0.51643 0.22817 0.51173 0.23822 0.51588 0.24582 0.51300 0.24080 0.51293 0.24010 0.51184 0.26866 0.51173 0.26735 0.51300 0.24095 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.087094 -0.264044 -0.185603 -0.196365 -0.402630 0.451615 -0.403570 0.427351 -0.732480 -0.353695 -0.424778 -0.675285 -0.380568 -0.284274 -0.369867 -0.381377 0.319416 -0.226966 -0.262204 -0.119804 -0.537432 0.203172 0.217540 0.237321 0.222661 0.224362 0.229070 0.212580 0.225269 0.251977 0.236610 0.219414 0.238759 0.216020 0.231507 0.255405 0.250046 0.238300 0.246205 0.246974 0.219495 0.220922 0.246046 0.00000 1.28865060e+00 1.53625445e+00 -6.31955515e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2754 3.9048 -1.6063 5.3438 -130.0730 -135.0053 -129.0149 -20.5873 -10.9781 5.7870 1.2914 -3.6409 2.3495 -20.5873 -10.9781 5.7870 258.0982 112.7457 -23.5297 84.5004 32.7321 -23.1416 38.8809 33.7194 -15.7042 -0.1199 -6692.9435 -3426.7364 -1171.7652 -735.3653 -89.0797 -437.5904 300.8674 152.5326 242.0076 -1848.1679 -1412.4515 -768.6010 135.7617 49.3715 -93.1751 0 -1287.9206917 8.229E-9 7.628E-6 0.9601043,-2.7069005,1.7467962,-15.3061281,-8.1619847,4.3024993 C01 [X(C18H22Cl1N1O1)] 1.2886506 1.5362544 -0.6319555 @ 0.000004403 0.000000384 0.000010965 -0.000002601 0.000001382 -0.000012508 0.000017911 0.000001716 -0.000021117 0.000006496 -0.000012829 0.000011344 -0.000000449 -0.000003495 -0.000004772 -0.000003434 -0.000007305 0.000009187 -0.000032652 0.000022471 -0.000003013 0.000010122 -0.000000412 0.000000906 -0.000011634 -0.000002716 0.000005452 0.000003035 -0.000001962 -0.000007781 -0.000003178 0.000002581 0.000001595 0.000012798 -0.000013869 -0.000005813 0.000000148 -0.000009758 0.000009422 -0.000010416 0.000018845 0.000007158 -0.000001767 0.000010795 -0.000009469 -0.000004473 0.000003995 -0.000003661 0.000007947 -0.000000313 -0.000002796 0.000012837 0.000007600 0.000003205 -0.000002168 0.000000865 0.000011589 0.000004635 -0.000006580 0.000006032 0.000005041 0.000005271 -0.000002370 -0.000005145 0.000003781 -0.000003115 -0.000005590 0.000003131 -0.000001078 -0.000007539 -0.000003247 -0.000001518 0.000008175 0.000003555 0.000016512 0.000003365 -0.000006976 -0.000009927 -0.000001712 -0.000001538 -0.000002878 -0.000003502 -0.000003900 -0.000004361 -0.000008956 -0.000003622 -0.000002944 0.000007252 0.000003516 0.000000470 -0.000002156 -0.000003330 -0.000005368 -0.000005482 0.000003725 0.000006411 0.000003068 -0.000002451 0.000003904 -0.000004773 -0.000004050 0.000005998 0.000001435 -0.000008355 0.000010723 -0.000003631 -0.000010599 0.000000700 0.000006094 0.000001992 -0.000003772 -0.000004567 0.000004014 -0.000006371 0.000002995 0.000000103 0.000011686 0.000003132 -0.000002105 0.000004804 -0.000000520 0.000002822 -0.000009456 0.000001134 0.000002495 -0.000005232 0.000004323 0.000004372 -0.000008741 281.65169999999983 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000257686 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65169999999983 0 1 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12413.inp" -scrdir="/scratch/" chk=000257686-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257686 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 35 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000050 0.083243 0.026349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.050399e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1739.9415949061 262 604 262 81 81 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65169999999983 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.365043 0.000000 6.090830 6.495228 0.000000 7.002077 5.798586 1.491334 0.000000 7.094490 6.673486 2.555551 1.565818 0.000000 7.230258 4.255284 2.526561 1.546349 2.623814 0.000000 6.957895 7.431047 1.477172 2.524612 3.569276 3.620554 0.000000 4.683390 6.804826 1.407667 2.537188 3.160216 3.230787 2.505141 0.000000 8.607505 7.202024 3.793458 2.590704 1.546135 3.460526 4.461841 4.635734 0.000000 7.252830 3.685097 2.911290 2.565384 3.920201 1.421730 3.752604 3.490160 4.806406 0.000000 7.882113 3.765548 3.808668 2.598008 3.011848 1.414154 4.958105 4.353358 3.495359 2.427304 0.000000 7.450542 8.800706 2.546344 3.350887 3.820781 4.750077 1.548921 3.341020 4.462394 5.162296 5.941569 0.000000 4.121357 7.967612 2.477335 3.845195 4.404349 4.603912 2.906390 1.432015 5.828875 4.649603 5.772292 3.463406 0.000000 4.120720 6.288740 2.477037 2.963038 3.242718 3.187221 3.828272 1.431927 4.779092 3.577915 3.935172 4.642594 2.442735 0.000000 7.904520 2.385689 4.295527 3.869864 5.079266 2.465865 5.118504 4.709912 5.849670 1.404189 2.814264 6.554513 5.813798 4.539945 0.000000 8.495775 2.499226 4.962868 3.902130 4.420517 2.470751 6.075140 5.395124 4.830956 2.818996 1.415476 7.199932 6.761399 4.836591 2.449554 0.000000 8.507528 1.404044 5.158310 4.399359 5.286340 2.854573 6.140839 5.543723 5.864186 2.442899 2.445084 7.461843 6.779493 5.096534 1.417872 1.415082 0.000000 2.806321 8.567682 3.769231 5.011350 5.391633 5.593361 4.315827 2.480146 6.880955 5.591385 6.619557 4.780781 1.410382 2.821668 6.587601 7.494866 7.481339 0.000000 2.807386 7.034134 3.766367 4.367675 4.487647 4.497451 4.981528 2.477450 6.012318 4.737341 5.094743 5.690398 2.819677 1.407769 5.496626 5.816359 5.998461 2.444276 0.000000 1.831009 8.143185 4.259853 5.211331 5.416648 5.541054 5.168419 2.852382 6.950357 5.619901 6.327335 5.739661 2.433232 2.433913 6.443030 7.080237 7.133461 1.405441 1.407226 0.000000 10.206363 1.464208 7.554805 6.681535 7.305541 5.158120 8.579897 7.845403 7.666148 4.892939 4.305572 9.861447 9.080356 7.173153 3.725435 2.891106 2.451390 9.630660 7.858249 9.072139 0.000000 7.988603 6.150980 2.058839 1.109917 2.144986 2.133483 2.427594 3.376858 2.538858 2.956608 3.101624 3.121047 4.520005 4.025115 4.221983 4.335815 4.786583 5.806515 5.426898 6.172954 7.044845 0.000000 6.697460 6.355811 3.141620 2.216254 1.105294 2.726671 4.390986 3.360245 2.186261 4.046244 2.742168 4.765897 4.654077 2.949373 5.021999 4.045926 5.026645 5.412220 4.035392 5.149492 6.857034 3.030888 0.000000 6.672166 7.616759 2.542262 2.175249 1.105249 3.483040 3.384724 2.926338 2.173883 4.626576 4.048256 3.281521 3.916542 3.210964 5.879517 5.442785 6.225797 4.867657 4.314556 5.023959 8.307861 2.698957 1.766739 0.000000 6.658744 7.698092 2.115761 3.404259 4.524774 4.253893 1.106163 2.669916 5.530839 4.056068 5.651217 2.188561 2.613081 4.052556 5.321438 6.637250 6.498093 3.938685 5.010134 4.956156 8.947412 3.422604 5.231318 4.294702 0.000000 7.910659 7.077966 2.099447 2.604937 3.837899 3.486755 1.106462 3.358813 4.448848 3.514185 4.792685 2.178140 3.928247 4.540818 4.805589 5.823460 5.827553 5.325742 5.790655 6.107230 8.234790 2.100182 4.723001 3.908462 1.766318 0.000000 9.191889 6.518770 4.266265 2.852298 2.213355 3.247633 4.974874 5.181790 1.105223 4.573546 2.963774 5.213406 6.480416 5.212063 5.421881 4.151483 5.252158 7.541891 6.479816 7.532644 6.877171 2.701226 2.601190 3.109843 6.018863 4.764096 0.000000 9.114895 7.822022 3.873800 2.871480 2.198337 3.965053 4.164525 4.902461 1.106804 5.165245 4.252042 3.929859 5.954923 5.338221 6.298102 5.577327 6.476484 7.125591 6.613880 7.401102 8.385550 2.431766 3.106967 2.506436 5.269692 4.047156 1.782138 0.000000 8.874013 7.962630 4.647668 3.552210 2.199664 4.384829 5.355898 5.297855 1.105339 5.774918 4.229034 5.164604 6.427363 5.293706 6.769195 5.507173 6.660770 7.356563 6.384079 7.329196 8.288967 3.618320 2.501989 2.540372 6.412422 5.452190 1.785816 1.784431 0.000000 6.995264 4.550469 2.542428 2.742767 4.246094 2.174025 3.086496 3.129473 5.230642 1.095398 3.419580 4.603291 4.051105 3.581584 2.165473 3.914151 3.433751 5.066026 4.699266 5.330285 5.854144 3.032021 4.540029 4.740590 3.164925 2.887293 5.169475 5.417728 6.233670 0.000000 8.153000 4.650008 4.178621 2.824780 2.643849 2.182515 5.339710 4.709875 2.841714 3.430090 1.094947 6.078310 6.138880 4.232348 3.908936 2.158109 3.424925 6.966644 5.359061 6.629068 4.941386 3.298395 2.238882 3.714341 6.158376 5.240305 2.264876 3.761563 3.380658 4.338351 0.000000 8.022219 8.804733 2.842900 3.148353 3.301154 4.641600 2.200296 3.795547 3.624808 5.309013 5.659580 1.105315 4.207914 4.909442 6.693170 6.987629 7.431924 5.501320 6.050977 6.292898 9.748715 2.763059 4.340606 2.797900 3.109615 2.525366 4.425304 2.958550 4.271949 4.951936 5.627284 0.000000 6.733885 9.309135 2.826986 3.810497 4.029526 5.226782 2.203531 3.154422 4.854072 5.681158 6.381747 1.104055 2.968827 4.409139 7.074751 7.663974 7.963583 4.121190 5.251383 5.126196 10.351093 3.856570 4.833903 3.246651 2.574932 3.105181 5.726886 4.459121 5.395917 5.125591 6.460863 1.786202 0.000000 8.238937 9.518884 3.488291 4.295382 4.856249 5.615025 2.196359 4.289115 5.340631 5.878830 6.842096 1.106206 4.210141 5.650965 7.232144 8.051542 8.220294 5.488895 6.656118 6.580499 10.633166 3.888747 5.837151 4.350718 2.508165 2.523758 6.039803 4.659729 6.050478 5.211943 7.025080 1.788468 1.791283 0.000000 4.954502 8.591077 2.739603 4.208229 4.863153 5.122279 2.568505 2.201881 6.145199 5.097688 6.395214 2.920007 1.092923 3.447772 6.320899 7.424715 7.392663 2.148411 3.911889 3.408375 9.769023 4.645863 5.316437 4.303288 2.048987 3.606818 6.835344 6.073832 6.791230 4.342010 6.773001 3.854392 2.423790 3.444297 0.000000 4.958632 5.521309 2.728140 2.629855 2.803014 2.515392 4.198343 2.194430 4.240773 3.149134 2.974252 5.067809 3.442800 1.091651 3.994163 3.864140 4.302129 3.912603 2.151503 3.411890 6.284000 3.735331 2.276560 3.113075 4.607326 4.706051 4.501429 4.957752 4.753401 3.483165 3.232726 5.139100 5.000995 6.108700 4.371179 0.000000 8.180636 2.563484 4.939654 4.749479 6.056026 3.463213 5.595148 5.275318 6.867251 2.184861 3.908420 7.103949 6.197722 5.189490 1.094327 3.432290 2.166625 6.901535 6.014069 6.813544 4.024216 5.043049 6.035597 6.785311 5.603468 5.255833 6.462960 7.245258 7.814164 2.515971 5.002932 7.367644 7.629007 7.681874 6.637700 4.797307 0.000000 9.161345 2.792275 5.921575 4.769210 5.026200 3.451561 7.065821 6.311771 5.244652 3.913097 2.172510 8.106022 7.695459 5.627886 3.449878 1.094279 2.191285 8.365992 6.512879 7.841265 2.590473 5.183116 4.525209 6.072957 7.677911 6.816603 4.462749 6.073604 5.761136 5.008213 2.465946 7.804207 8.548222 8.981414 8.401148 4.588833 4.345352 0.000000 2.939124 9.532817 4.649222 5.976821 6.365725 6.615912 4.943791 3.467394 7.816480 6.536955 7.687438 5.255095 2.174370 3.915969 7.520436 8.555208 8.480922 1.094315 3.436860 2.175543 10.635004 6.691676 6.445098 5.756170 4.409580 5.970399 8.523895 7.978326 8.274835 5.912048 8.042812 6.074541 4.503593 5.803591 2.464519 5.006896 7.745729 9.442149 0.000000 2.939399 6.947293 4.645738 5.001459 4.971318 4.910231 5.953224 3.464418 6.425048 5.196961 5.230491 6.676789 3.913873 2.171167 5.749298 5.784765 6.028444 3.436199 1.094206 2.176615 7.611729 6.101010 4.299548 4.917657 6.038316 6.694850 6.801934 7.158824 6.696410 5.341405 5.432186 6.945795 6.257372 7.674940 5.006057 2.470013 6.286689 6.335891 4.341728 0.000000 10.877371 2.133489 7.708149 6.673670 7.217762 5.214593 8.673239 8.160798 7.353844 5.128421 4.234192 9.873387 9.464767 7.570694 4.099445 2.879919 2.778254 10.130418 8.387438 9.638163 1.107740 6.904464 6.837159 8.276089 9.147855 8.237331 6.459413 8.037030 7.953767 6.133785 4.735897 9.651682 10.434556 10.623186 10.102435 6.623839 4.528655 2.384797 11.159196 8.191880 0.000000 9.699873 2.133352 7.555783 6.681873 7.122791 5.203507 8.716388 7.694472 7.555021 5.117051 4.226948 9.942534 8.935664 6.847323 4.089294 2.874843 2.772517 9.371340 7.406693 8.674502 1.107642 7.186966 6.523514 8.091959 9.107717 8.497450 6.828555 8.382333 8.068075 6.113491 4.729549 9.812513 10.330497 10.793688 9.716986 5.919592 4.514480 2.383962 10.393803 7.027826 1.809594 0.000000 10.875819 2.048439 8.472167 7.676866 8.368148 6.138245 9.452184 8.727087 8.749221 5.716548 5.371861 10.786985 9.901773 8.059203 4.433873 3.963641 3.328573 10.400973 8.665873 9.829224 1.099836 8.022123 7.925644 9.356728 9.743862 9.083389 7.954206 9.444790 9.385886 6.598740 6.038074 10.724070 11.285755 11.523099 10.580576 7.221709 4.492184 3.684300 11.370930 8.390504 1.804800 1.804736 0.000000 C18H22ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.65169999999983 AuxInfo=1/0/N:9,12,21,5,7,10,11,18,19,13,14,15,16,6,20,8,17,4,1,3,2/E:(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:43ClONCCC3CC3CC3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s3;s3;s5;s6;s6;s7;s8;s8;s10;s11;s2s15s16;s13;s14;s1s18s19;s2;s4;s5;s5;s7;s7;s9;s9;s9;s10;s11;s12;s12;s12;s13;s14;s15;s16;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3219286 0.1609435 0.1252422 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= 15225 NPrTT= 75972 LenC2= 13268 LenP2D= 41673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.28D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 251 252 253 253 253 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1287.56099052413 -1287.67584436657 -0.114853842442 -1287.90219243846 -0.226348071892 -1287.89645624021 0.005736198253 -1287.91748406850 -0.021027828291 -1287.92057354802 -0.003089479519 -1287.92069012618 -0.000116578165 -1287.92070536668 -0.000015240494 -1287.92074163890 -0.000036272223 -1287.92074133852 0.000000300377 -1287.92074221769 -0.000000879164 -1287.92074255832 -0.000000340633 -1287.92074259293 -0.000000034610 -1287.92074259616 -0.000000003233 -1287.92074259638 -0.000000000218 -1287.92074259639 -0.000000000012 -1287.92074259640 -0.000000000012 -1287.92074260 17 1.282309320369e+03 -6.497458713482e+03 2.187287055610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 4.11D+02 1.07D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.27D+02 1.98D+00. 129 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.55D-01 1.09D-01. 129 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 4.00D-04 2.13D-03. 78 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 4.78D-08 1.73D-05. 6 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 3.53D-12 1.72D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.43D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 603 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.873 0.510 226.978 -14.510 -9.498 170.410 420.336 -1.484 397.917 -40.332 -30.407 334.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4554.300S 2018-02-22T22:23:50.000+01:00 -100.68419 -18.79330 -14.01618 -9.96471 -9.95253 -9.94830 -9.94467 -9.94291 -9.93813 -9.91192 -9.90938 -9.90884 -9.90650 -9.90512 -9.90397 -9.90310 -9.90036 -9.90023 -9.89644 -9.89391 -9.89300 -9.16320 -6.98885 -6.97518 -6.97511 -0.96874 -0.86667 -0.78845 -0.77855 -0.74211 -0.72442 -0.68943 -0.68526 -0.67957 -0.67386 -0.65277 -0.63471 -0.60492 -0.57151 -0.56085 -0.54762 -0.54283 -0.52892 -0.50962 -0.48506 -0.46746 -0.44682 -0.43050 -0.42655 -0.41591 -0.41389 -0.40915 -0.40709 -0.39295 -0.38753 -0.38482 -0.38025 -0.37233 -0.37049 -0.36601 -0.35844 -0.34737 -0.33784 -0.33630 -0.33415 -0.32626 -0.32098 -0.31669 -0.31317 -0.30523 -0.29784 -0.29182 -0.28437 -0.27911 -0.26998 -0.25168 -0.23322 -0.22804 -0.22273 -0.19148 -0.16023 -0.04216 -0.03330 -0.02962 -0.01707 0.00246 0.04230 0.06413 0.07083 0.07885 0.08449 0.08926 0.09434 0.10226 0.10603 0.10953 0.11617 0.11709 0.12273 0.13884 0.14015 0.14503 0.14913 0.15129 0.15342 0.16285 0.16478 0.16631 0.16857 0.17188 0.17626 0.18000 0.18883 0.19377 0.19986 0.20129 0.20803 0.21105 0.21856 0.22634 0.23005 0.23845 0.25047 0.26046 0.26613 0.27747 0.27893 0.28470 0.28639 0.29174 0.29564 0.30089 0.30689 0.30970 0.31095 0.31353 0.32111 0.33328 0.33637 0.34411 0.35532 0.35838 0.36328 0.36592 0.37485 0.37990 0.38456 0.38736 0.39394 0.40769 0.41034 0.41141 0.41820 0.42058 0.42519 0.42670 0.43116 0.43654 0.44386 0.45270 0.45751 0.45932 0.47545 0.47733 0.48736 0.49335 0.50685 0.51118 0.53760 0.55818 0.56268 0.57631 0.58910 0.59261 0.60302 0.61193 0.63070 0.63156 0.63668 0.65819 0.66109 0.68037 0.69918 0.70562 0.72394 0.74113 0.75050 0.76346 0.77842 0.79047 0.80749 0.82182 0.84913 0.87277 0.88704 0.89544 0.91169 0.92352 0.94546 0.96288 0.97342 0.98253 0.99052 0.99506 0.99790 1.01432 1.02724 1.03860 1.04319 1.04726 1.05839 1.06959 1.07971 1.09746 1.10315 1.10855 1.11215 1.12212 1.13301 1.14393 1.15402 1.17280 1.20473 1.21055 1.24204 1.25973 1.27294 1.31803 1.35173 1.38194 1.39156 1.41960 1.49336 1.51744 1.53384 1.59194 1.79521 5.89339 5.92463 5.92878 8.82456 22.28803 22.33283 22.51031 22.52426 22.54445 22.54815 22.56882 22.57625 22.58591 22.61714 22.63739 22.64397 22.66436 22.70888 22.71426 22.73286 22.79219 22.79405 31.58434 41.55937 217.72601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.087083 -0.264050 -0.185962 -0.195899 -0.402765 0.451482 -0.403538 0.427392 -0.732526 -0.353716 -0.424745 -0.675096 -0.380586 -0.284350 -0.369928 -0.381382 0.319484 -0.226922 -0.262266 -0.119815 -0.537403 0.203098 0.217591 0.237338 0.222681 0.224354 0.229083 0.212591 0.225280 0.251940 0.236621 0.219367 0.238735 0.215969 0.231558 0.255439 0.250089 0.238298 0.246200 0.247006 0.219477 0.220909 0.246050 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 Cl O N C C C C C C C C C C C C C C C C C C -0.087083 -0.264050 -0.185962 0.007198 0.052165 0.451482 0.043496 0.427392 -0.065571 -0.101776 -0.188124 -0.001026 -0.149028 -0.028911 -0.119839 -0.143085 0.319484 0.019278 -0.015260 -0.119815 0.149033 0.00000 -1.49357076e+00 1.45263620e+00 2.80570797e-01 2.60873015e+02 5.10445645e-01 2.26978457e+02 -1.45104020e+01 -9.49820719e+00 1.70409504e+02 -9.4506 -5.6109 -0.0015 -0.0013 0.0022 4.2594 12.3056 26.8853 38.9459 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0594 26.7873 38.7916 52.7377 62.0984 86.2267 94.7181 111.3181 120.3783 136.7682 166.2417 186.3267 199.0581 207.2632 226.6213 235.7414 269.8156 285.6582 291.0318 324.9548 338.3151 343.9622 366.9420 416.2878 416.9138 422.3872 452.2012 482.1942 508.2633 521.1947 526.1840 577.0422 618.5774 627.4362 637.1271 691.7972 694.4834 726.3033 756.5396 778.6864 789.4239 790.9107 805.8764 810.3236 827.3016 850.8850 907.7664 917.6903 921.2535 938.8532 941.9379 974.2527 981.9317 988.2995 991.8289 1002.3696 1047.2661 1065.5514 1079.4862 1086.4690 1089.0934 1111.5538 1116.3695 1123.6883 1133.6429 1155.7302 1181.0862 1183.9172 1195.5880 1199.2989 1231.4222 1240.0394 1263.6158 1294.7617 1297.8253 1302.9784 1310.0934 1328.8479 1346.2882 1365.5293 1370.4854 1387.0281 1394.4774 1408.5647 1416.3040 1420.3478 1435.1040 1465.3885 1466.0581 1472.5629 1475.2383 1479.2844 1481.1069 1488.2161 1492.0211 1499.9412 1502.5265 1568.2538 1581.6851 1611.0050 1622.7692 2957.7412 2965.8047 2975.0677 2980.5470 2988.7730 3003.6386 3036.6205 3044.8104 3047.6618 3072.3002 3075.1286 3078.7855 3089.1278 3124.5524 3139.4196 3140.0789 3150.1546 3155.0813 3162.0160 3167.3066 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