Gaussian 09 GINC-KIMIK2069 CBGUSER 000264462 EM64L-G09RevD.01 26-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 275.21180319999985 0 1 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4512.inp" -scrdir="/scratch/" chk=000264462.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 000264462 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 21 3 4 5 7 23 6 8 24 6 9 10 13 14 15 16 11 25 12 26 12 27 28 17 29 18 30 19 31 20 32 21 33 21 34 22 35 22 36 37 1.335 1.4658 1.4669 1.51 1.5096 1.1141 1.5097 1.5103 1.114 1.4143 1.3853 1.3853 1.4035 1.4026 1.4031 1.4002 1.4072 1.0873 1.4071 1.0876 1.3951 1.0893 1.0893 1.3967 1.0896 1.3966 1.0936 1.3971 1.0878 1.3979 1.0915 1.3982 1.0884 1.3976 1.0887 1.3992 1.0885 1.3981 1.0887 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 5 5 7 2 2 2 6 6 8 3 3 6 4 4 5 3 3 13 4 4 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 7 23 7 23 23 6 8 24 8 24 24 6 9 9 5 10 10 13 14 14 15 16 16 11 25 25 12 26 26 12 27 27 11 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 21 34 34 22 35 35 22 36 36 17 18 18 20 37 37 110.9395 105.1754 108.5734 104.3352 113.6239 112.7895 111.6079 105.1332 108.7998 104.1823 113.57 112.827 111.5951 109.3515 129.7487 120.8998 109.397 129.7025 120.9005 119.2026 120.572 120.2246 119.1102 120.9142 119.9751 118.2758 121.3087 120.4146 118.2725 121.2554 120.4707 120.8233 119.2926 119.8841 120.8279 119.2897 119.8824 120.3832 120.2356 119.3811 120.4578 119.1663 120.3719 119.8307 120.3725 119.7966 119.9502 119.3413 120.7037 117.899 120.8322 121.2686 117.8651 120.7886 121.3463 120.1954 119.8668 119.9376 120.1346 119.825 120.0404 118.3555 118.4769 123.1675 119.9119 120.0125 120.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 2 2 7 7 23 23 2 2 5 5 23 23 2 2 8 8 24 24 2 2 6 6 24 24 3 3 9 9 3 3 6 6 4 4 5 5 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 5 5 25 25 6 6 26 26 9 9 27 27 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 7 23 6 8 24 6 9 6 9 6 9 13 14 13 14 13 14 5 10 5 10 5 10 15 16 15 16 15 16 4 10 4 10 11 25 11 25 12 26 12 26 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 12 27 12 27 11 28 11 28 10 28 10 28 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 1 18 1 18 1 17 1 17 20 37 20 37 19 37 19 37 -0.6105 -122.5595 118.3073 0.5021 -121.4793 119.3747 0.4851 -179.5968 119.0954 -60.9865 -112.6076 67.3105 -161.9259 17.768 81.4337 -98.8724 -47.4673 132.2266 -0.1834 179.8205 118.6465 -61.3497 -113.0887 66.9151 -161.8369 17.893 81.4584 -98.8117 -47.437 132.2929 -0.1892 179.8074 179.8842 -0.1192 -179.8425 0.5152 0.0674 -179.5749 -179.8955 0.532 0.1087 -179.4638 -179.6903 0.4104 0.6148 -179.2845 179.8366 -0.881 -0.4727 178.8098 -179.731 0.4105 0.5365 -179.3219 179.8776 -0.9108 -0.3948 178.8167 -0.0111 -179.9535 179.6346 -0.3079 -0.0523 -179.9755 179.5237 -0.3995 0.0037 179.9265 179.9458 -0.1314 -0.3064 179.8484 179.5938 -0.2515 0.0307 179.9171 -179.2431 0.6433 -0.2781 179.8629 179.5812 -0.2778 -0.0063 179.9141 -179.2069 0.7135 179.9864 -0.1465 -0.1691 179.6981 -179.8491 0.284 0.2652 -179.6018 -0.1223 -179.9561 179.7366 -0.0972 0.2652 -179.9011 -179.655 0.1787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 222 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11523 LenP2D= 37221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.54D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00121 0.00259 0.01132 0.01383 0.01491 0.01572 0.01595 0.02002 0.02019 0.02045 0.02082 0.02088 0.02092 0.02095 0.02100 0.02109 0.02111 0.02116 0.02117 0.02119 0.02123 0.02126 0.02138 0.02146 0.02184 0.02187 0.02313 0.02397 0.02462 0.05370 0.05594 0.05757 0.07035 0.08789 0.09194 0.14381 0.15017 0.15441 0.15898 0.15962 0.15991 0.15997 0.16000 0.16000 0.16002 0.16008 0.16013 0.16031 0.16155 0.16811 0.20563 0.21876 0.21996 0.22010 0.22027 0.22185 0.22688 0.22832 0.23021 0.23538 0.24320 0.24599 0.24895 0.25035 0.29414 0.31173 0.31754 0.32141 0.32275 0.33053 0.33870 0.34536 0.34539 0.34837 0.34891 0.34915 0.34950 0.34982 0.34992 0.35017 0.35039 0.35056 0.35107 0.35126 0.35577 0.38582 0.40821 0.41625 0.41746 0.41853 0.41962 0.42500 0.43127 0.44871 0.45406 0.45663 0.45780 0.45858 0.46053 0.46442 0.46908 0.47821 0.49320 0.52685 RFO step: Lambda=-2.13874086D-08. 1 2 3 0.00165605 0.00000152 0.00000000 0.00000241 0.00000224 0.00000224 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.66636 2.83109 2.84909 2.88086 2.87133 2.10130 2.87079 2.88506 2.09215 2.66891 2.66129 2.66134 2.67377 2.68093 2.67729 2.68039 2.67559 2.07060 2.67563 2.07046 2.67785 2.07052 2.07045 2.67162 2.07179 2.66303 2.06915 2.66937 2.07352 2.66732 2.07205 2.65255 2.06660 2.65960 2.06708 2.67200 2.07065 2.67411 2.07109 2.07086 1.91182 1.80940 1.90386 1.89335 2.02589 1.92656 1.89949 1.80789 1.93149 1.83301 2.01642 1.96222 1.90232 1.91917 2.25409 2.10985 1.92192 2.25422 2.10697 2.10161 2.10156 2.07997 2.08232 2.12419 2.07602 2.07088 2.10710 2.10512 2.07206 2.10793 2.10318 2.10308 2.09126 2.08884 2.10351 2.09091 2.08877 2.11221 2.08761 2.08333 2.10925 2.08262 2.09129 2.10717 2.08318 2.09280 2.10271 2.08878 2.09165 2.05797 2.12863 2.09656 2.06160 2.12820 2.09338 2.09376 2.09414 2.09529 2.09795 2.09255 2.09267 2.07056 2.06728 2.14534 2.08876 2.09742 2.09700 -0.30357 -2.47216 1.74438 0.30199 -1.86933 2.36347 0.18723 -2.96704 2.27428 -0.87999 -1.83739 1.29152 -2.03415 1.09825 2.21402 -0.93677 0.02865 -3.12214 -0.18102 2.97362 1.93405 -1.19449 -2.15053 1.00412 -1.61326 1.48865 2.62295 -0.55832 0.39411 -2.78716 -0.00316 3.12666 -3.13329 -0.00347 -3.13037 0.02498 -0.00267 -3.13050 3.13429 -0.00237 0.00695 -3.12970 3.14026 0.00656 0.00775 -3.12595 -3.13682 -0.00322 -0.00432 3.12929 3.09907 -0.03328 -0.00395 -3.13629 -3.09633 0.05617 0.00572 -3.12496 0.00521 -3.13388 3.13306 -0.00603 -0.00438 3.13433 3.13229 -0.01218 -0.00170 -3.14042 3.13739 -0.00133 -0.00500 -3.13940 3.12871 -0.00568 -0.00167 3.13831 -3.13523 0.00475 0.00010 -3.14134 3.13240 -0.00904 -0.00366 -3.14063 3.12700 -0.00997 -3.13958 -0.00125 -0.00505 3.13328 -3.14030 0.00455 0.00287 -3.13547 0.00203 3.14017 -3.13972 -0.00158 -0.00026 -3.13841 3.13671 -0.00144 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 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 0.00000 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 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00013 0.00006 0.00005 0.00004 0.00001 -0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00005 -0.00005 0.00007 -0.00009 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00007 -0.00001 0.00005 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00005 0.00000 0.00000 -0.00002 0.00002 0.00011 0.00012 -0.00013 -0.00004 -0.00005 -0.00001 -0.00003 -0.00002 0.00014 -0.00017 0.00007 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00002 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0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00003 0.00003 0.00023 0.00018 0.00022 -0.00023 -0.00029 -0.00020 -0.00014 -0.00016 -0.00010 -0.00011 -0.00011 -0.00012 0.00017 0.00017 0.00010 0.00009 0.00011 0.00011 0.00013 0.00015 0.00014 0.00017 0.00022 0.00025 0.00069 0.00069 0.00067 0.00067 0.00055 0.00055 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00006 0.00004 0.00006 0.00005 -0.00003 -0.00005 -0.00004 -0.00006 0.00004 0.00003 0.00004 0.00003 0.00002 0.00006 0.00002 0.00006 0.00006 0.00003 0.00001 -0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00006 -0.00007 -0.00005 -0.00006 -0.00004 -0.00006 -0.00009 -0.00010 0.00014 -0.00008 0.00010 -0.00011 -0.00012 0.00010 -0.00016 0.00006 0.00003 -0.00001 0.00004 0.00000 0.00002 0.00006 0.00003 0.00007 -0.00014 -0.00012 0.00018 0.00002 0.00004 0.00000 -0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00005 -0.00007 0.00006 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00007 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00006 0.00000 -0.00006 0.00000 0.00000 -0.00006 0.00006 0.00011 0.00008 -0.00011 -0.00006 -0.00006 -0.00003 -0.00004 -0.00012 0.00020 -0.00010 0.00005 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00010 -0.00002 -0.00009 0.00010 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00000 -0.00003 0.00003 0.00000 0.00006 -0.00006 0.00004 0.00001 -0.00005 0.00006 -0.00009 0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00001 0.00009 -0.00010 -0.00001 -0.00004 0.00005 -0.00007 -0.00003 -0.00007 0.00007 -0.00013 -0.00010 0.00005 0.00016 0.00017 0.00028 -0.00004 0.00006 -0.00268 -0.00232 -0.00276 -0.00240 -0.00255 -0.00220 -0.00004 -0.00013 0.00000 -0.00008 0.00015 0.00007 0.00139 0.00148 0.00132 0.00141 0.00126 0.00135 0.00001 0.00008 -0.00009 -0.00001 -0.00012 -0.00002 0.00000 0.00009 0.00006 0.00016 -0.00003 0.00007 0.00047 0.00052 0.00012 0.00016 -0.00044 -0.00062 -0.00009 -0.00027 0.00012 0.00014 0.00003 0.00005 -0.00012 -0.00028 -0.00003 -0.00019 0.00006 0.00008 -0.00004 -0.00002 0.00008 0.00003 -0.00001 -0.00007 -0.00010 -0.00005 -0.00012 -0.00006 -0.00003 0.00007 -0.00007 0.00003 -0.00003 -0.00004 0.00016 0.00014 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00015 0.00017 0.00010 -0.00009 0.00000 -0.00019 -0.00007 0.00012 -0.00006 0.00013 -0.00006 -0.00003 -0.00004 0.00000 0.00006 0.00002 0.00004 0.00000 2.66623 2.83097 2.84927 2.88089 2.87137 2.10130 2.87076 2.88503 2.09214 2.66887 2.66129 2.66136 2.67382 2.68087 2.67735 2.68032 2.67559 2.07061 2.67563 2.07046 2.67785 2.07053 2.07045 2.67158 2.07181 2.66306 2.06914 2.66931 2.07352 2.66739 2.07203 2.65261 2.06662 2.65959 2.06710 2.67206 2.07065 2.67405 2.07109 2.07086 1.91176 1.80946 1.90396 1.89343 2.02579 1.92650 1.89944 1.80786 1.93145 1.83289 2.01662 1.96212 1.90237 1.91914 2.25411 2.10987 1.92195 2.25420 2.10696 2.10155 2.10166 2.07995 2.08222 2.12429 2.07601 2.07088 2.10711 2.10511 2.07207 2.10794 2.10317 2.10307 2.09123 2.08888 2.10350 2.09088 2.08880 2.11222 2.08761 2.08333 2.10925 2.08271 2.09120 2.10717 2.08315 2.09283 2.10271 2.08884 2.09159 2.05802 2.12864 2.09650 2.06166 2.12811 2.09341 2.09376 2.09417 2.09526 2.09796 2.09251 2.09271 2.07057 2.06737 2.14525 2.08875 2.09738 2.09705 -0.30364 -2.47219 1.74431 0.30206 -1.86946 2.36337 0.18729 -2.96688 2.27445 -0.87972 -1.83743 1.29158 -2.03683 1.09592 2.21126 -0.93917 0.02609 -3.12434 -0.18107 2.97350 1.93405 -1.19457 -2.15037 1.00419 -1.61187 1.49013 2.62428 -0.55690 0.39536 -2.78582 -0.00315 3.12674 -3.13338 -0.00349 -3.13049 0.02496 -0.00267 -3.13041 3.13435 -0.00221 0.00693 -3.12964 3.14073 0.00708 0.00786 -3.12579 -3.13727 -0.00384 -0.00440 3.12902 3.09919 -0.03314 -0.00392 -3.13625 -3.09645 0.05589 0.00569 -3.12516 0.00527 -3.13381 3.13303 -0.00605 -0.00430 3.13436 3.13228 -0.01225 -0.00180 -3.14047 3.13728 -0.00139 -0.00503 -3.13933 3.12864 -0.00566 -0.00170 3.13827 -3.13508 0.00489 0.00012 -3.14134 3.13240 -0.00906 -0.00367 -3.14062 3.12715 -0.00980 -3.13949 -0.00135 -0.00505 3.13309 -3.14037 0.00467 0.00281 -3.13533 0.00196 3.14015 -3.13976 -0.00158 -0.00020 -3.13838 3.13675 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000007 0.008750 0.001656 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.348375e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 21 3 4 5 7 23 6 8 24 6 9 10 13 14 15 16 11 25 12 26 12 27 28 17 29 18 30 19 31 20 32 21 33 21 34 22 35 22 36 37 1.411 1.4981 1.5077 1.5245 1.5194 1.112 1.5192 1.5267 1.1071 1.4123 1.4083 1.4083 1.4149 1.4187 1.4168 1.4184 1.4159 1.0957 1.4159 1.0956 1.4171 1.0957 1.0956 1.4138 1.0963 1.4092 1.0949 1.4126 1.0973 1.4115 1.0965 1.4037 1.0936 1.4074 1.0939 1.414 1.0957 1.4151 1.096 1.0959 -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 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 3 2 2 2 5 5 7 2 2 2 6 6 8 3 3 6 4 4 5 3 3 13 4 4 15 5 5 11 6 6 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 1 1 17 19 19 20 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 5 7 23 7 23 23 6 8 24 8 24 24 6 9 9 5 10 10 13 14 14 15 16 16 11 25 25 12 26 26 12 27 27 11 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 21 34 34 22 35 35 22 36 36 17 18 18 20 37 37 109.539 103.6711 109.0829 108.4811 116.0752 110.3838 108.833 103.5846 110.6662 105.0235 115.5326 112.427 108.9951 109.9603 129.1501 120.8857 110.1181 129.1575 120.7203 120.4136 120.4106 119.1737 119.308 121.7069 118.9469 118.6527 120.7279 120.6146 118.7205 120.7755 120.5034 120.4974 119.8205 119.6819 120.522 119.8003 119.6775 121.0207 119.6115 119.3662 120.851 119.3256 119.8218 120.7318 119.3574 119.9087 120.4763 119.6783 119.8425 117.9131 121.9618 120.1238 118.1209 121.937 119.9421 119.9634 119.9852 120.0514 120.2037 119.8945 119.9012 118.6344 118.4462 122.9191 119.6771 120.1732 120.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 2 2 7 7 23 23 2 2 5 5 23 23 2 2 8 8 24 24 2 2 6 6 24 24 3 3 9 9 3 3 6 6 4 4 5 5 3 3 14 14 3 3 13 13 4 4 16 16 4 4 15 15 5 5 25 25 6 6 26 26 9 9 27 27 7 7 29 29 7 7 30 30 8 8 31 31 8 8 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 5 7 23 6 8 24 6 9 6 9 6 9 13 14 13 14 13 14 5 10 5 10 5 10 15 16 15 16 15 16 4 10 4 10 11 25 11 25 12 26 12 26 17 29 17 29 18 30 18 30 19 31 19 31 20 32 20 32 12 27 12 27 11 28 11 28 10 28 10 28 21 33 21 33 21 34 21 34 22 35 22 35 22 36 22 36 1 18 1 18 1 17 1 17 20 37 20 37 19 37 19 -17.3932 -141.6442 99.9456 17.3026 -107.1045 135.4168 10.7276 -169.9991 130.3068 -50.4199 -105.2749 73.9984 -116.5482 62.9248 126.8541 -53.6728 1.6413 -178.8856 -10.3719 170.376 110.8129 -68.4391 -123.2161 57.5319 -92.4333 85.2933 150.2842 -31.9892 22.5807 -159.6928 -0.181 179.1444 -179.5243 -0.1989 -179.3568 1.4313 -0.1527 -179.3646 179.5814 -0.1358 0.3983 -179.3189 179.9235 0.376 0.4439 -179.1036 -179.7268 -0.1845 -0.2472 179.2951 177.5637 -1.9067 -0.226 -179.6965 -177.4069 3.2183 0.3276 -179.0472 0.2984 -179.5582 179.5112 -0.3454 -0.2512 179.5841 179.4668 -0.6979 -0.0974 -179.933 179.7594 -0.0762 -0.2866 -179.8743 179.262 -0.3257 -0.0956 179.8121 -179.6357 0.272 0.0057 -179.9854 179.4732 -0.5178 -0.2097 -179.9448 179.1641 -0.571 -179.8849 -0.0718 -0.2894 179.5237 -179.9259 0.2607 0.1644 -179.649 0.1162 179.9187 -179.8928 -0.0902 -0.0148 -179.8174 179.7202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13091 0.86137 1.02322 0.90496 1.15263 1.39427 1.40305 0.33046 0.49092 0.48178 1.13236 0.85934 0.93965 0.93484 1.10868 1.12950 1.18444 0.31191 0.37165 0.33586 1.17437 0.81387 0.73731 0.67605 0.85348 0.82888 0.90135 0.05525 0.08218 0.20715 1.17437 0.81386 0.73757 0.67774 0.83490 0.85546 0.89250 0.06319 0.07786 0.20232 1.17435 0.81377 0.75717 0.39725 0.85863 0.91853 0.83599 0.06052 -0.07692 0.01770 1.17435 0.81377 0.75733 0.39760 0.86295 0.91226 0.83751 0.05663 -0.07857 0.02201 1.17434 0.81389 0.75606 0.38718 0.90204 0.82317 0.88584 -0.16495 0.10691 -0.13521 1.17437 0.81388 0.75899 0.37642 0.90101 0.80791 0.89534 -0.16318 0.12544 -0.14093 1.17433 0.81401 0.75107 0.53650 0.87810 0.92041 0.84098 0.19332 0.02764 0.23718 1.17433 0.81401 0.75121 0.53711 0.87808 0.92027 0.84066 0.19546 0.02511 0.23710 1.17438 0.81411 0.75519 0.52223 0.85746 0.93774 0.82498 0.09199 0.12245 0.14081 1.17438 0.81412 0.75524 0.52226 0.85999 0.93421 0.82590 0.10755 0.10078 0.14628 1.17434 0.81404 0.75053 0.53866 0.92123 0.81279 0.89936 0.01882 0.23410 0.19894 1.17436 0.81399 0.75302 0.54503 0.94066 0.80041 0.88289 0.06605 0.18680 0.14924 1.17434 0.81403 0.75036 0.53807 0.92279 0.80951 0.90499 0.03450 0.24435 0.21480 1.17436 0.81399 0.75257 0.54476 0.94369 0.79483 0.89027 0.09688 0.18899 0.16310 1.17431 0.81412 0.74854 0.53804 0.94416 0.82131 0.88295 0.14260 0.21049 0.13488 1.17431 0.81411 0.74923 0.53639 0.91934 0.82785 0.90006 0.05519 0.23439 0.18828 1.17438 0.81411 0.75521 0.51249 0.93237 0.79357 0.89595 0.10381 0.18331 0.07738 1.17439 0.81410 0.75565 0.51215 0.91954 0.79722 0.90404 -0.03366 0.22626 0.16308 1.17444 0.81398 0.78476 0.27604 0.72677 0.87101 0.92933 0.00473 0.11329 -0.02579 1.17439 0.81415 0.75542 0.52198 0.93804 0.79740 0.88638 0.12431 0.19397 0.03579 0.51240 0.24220 0.51244 0.24360 0.51924 0.24115 0.51885 0.23964 0.51855 0.24906 0.51853 0.24907 0.51952 0.24847 0.51171 0.22210 0.52114 0.25082 0.51397 0.22454 0.51309 0.23143 0.51253 0.23145 0.51994 0.25137 0.51945 0.25088 0.51958 0.24877 1.9377 -2.2314 0.3685 2.9782 -130.6204 -124.0906 -116.3693 3.8811 -8.4411 -0.2076 -6.9270 -0.3972 7.3242 3.8811 -8.4411 -0.2076 123.8500 -43.1450 -2.0278 -4.1059 -10.8150 16.2847 -7.5091 11.8004 1.5605 33.3255 -7714.8129 -1977.3858 -666.2652 234.6692 -155.9141 -79.9553 -2.1398 33.7834 -8.8508 -1637.3643 -1260.4714 -455.5894 38.7124 29.3155 -4.1393 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 0 275.21180319999985 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376677 0.000000 5.730589 1.498146 0.000000 7.642643 1.507675 2.455276 0.000000 6.547674 2.376573 1.524487 2.403843 0.000000 7.588731 2.378417 2.405974 1.519159 1.412327 0.000000 4.211152 2.457963 1.519442 3.677816 2.582458 3.622388 0.000000 8.861905 2.495720 3.422019 1.526708 3.470773 2.576439 4.800084 0.000000 6.702227 3.755436 2.649208 3.742611 1.408295 2.453559 3.263677 4.725194 0.000000 8.643244 3.758685 3.744636 2.644459 2.451571 1.408322 4.868794 3.374619 2.854685 0.000000 7.868767 4.745320 3.896105 4.316033 2.429022 2.812351 4.598945 5.200325 1.415859 2.459820 0.000000 8.758379 4.746468 4.319127 3.891647 2.810337 2.429915 5.256477 4.648528 2.459501 1.415880 1.417055 0.000000 3.702073 3.530745 2.547025 4.872657 3.716442 4.871476 1.414901 5.780428 4.175152 6.123053 5.578607 6.409215 0.000000 3.700757 3.059926 2.550235 4.068277 3.137123 3.953480 1.418688 5.433217 3.680489 5.026695 4.803543 5.375502 2.443680 0.000000 9.640003 3.352521 4.568388 2.540790 4.787910 3.822647 5.796441 1.416759 6.086401 4.499030 6.531488 5.857895 6.738074 6.319475 0.000000 9.429048 3.321248 3.747756 2.572730 3.658475 3.016038 5.244195 1.418401 4.676298 3.630424 5.091659 4.648188 6.041426 6.114384 2.442190 0.000000 2.420616 4.714057 3.852767 6.080153 4.908274 6.067447 2.462195 7.083976 5.201257 7.265589 6.553246 7.464686 1.413763 2.835178 7.967240 7.430938 0.000000 2.421455 4.362755 3.849973 5.444164 4.477030 5.345891 2.459471 6.794902 4.806737 6.355063 5.898448 6.586029 2.831169 1.409212 7.606642 7.485820 2.469468 0.000000 10.829880 4.577068 5.678532 3.847757 5.918361 4.996529 6.958432 2.459253 7.153173 5.551505 7.552355 6.850551 7.763487 7.612651 1.412567 2.825247 9.029484 8.892731 0.000000 10.639640 4.551057 5.037830 3.866219 5.044511 4.406897 6.501982 2.456615 5.995195 4.871637 6.344844 5.846962 7.163239 7.440469 2.820095 1.411484 8.556373 8.786950 2.446028 0.000000 1.410979 5.011330 4.319613 6.279095 5.176474 6.224748 2.800177 7.482785 5.430735 7.326669 6.657167 7.505235 2.413916 2.415835 8.312816 8.023729 1.403670 1.407398 9.500578 9.245625 0.000000 11.291130 5.071423 5.876492 4.368555 6.027000 5.235052 7.266368 2.842768 7.117295 5.710017 7.475184 6.848954 7.953827 8.106828 2.447396 2.450386 9.297513 9.424425 1.413963 1.415080 9.925169 0.000000 6.180040 2.130034 1.111961 3.032171 2.177475 3.050994 2.153132 3.546749 3.081681 4.326874 4.342428 4.840692 2.600294 3.452730 4.706661 3.509647 4.012665 4.612443 5.602575 4.637555 4.795125 5.575676 0.000000 7.814101 2.089053 3.249233 1.107117 3.191353 2.194733 4.190672 2.157974 4.460300 3.008906 4.905110 4.321919 5.463710 4.245897 2.625488 3.442618 6.530296 5.534520 4.028952 4.601994 6.522702 4.839004 3.982700 0.000000 6.142479 4.289853 2.940614 4.584351 2.181929 3.448527 3.152586 5.555548 1.095717 3.950374 2.187549 3.454729 3.746249 3.649827 6.915650 5.437349 4.632370 4.552721 7.957984 6.708943 4.946751 7.871486 3.207783 5.325051 0.000000 9.515336 4.297852 4.586867 2.937759 3.447362 2.182392 5.750128 3.390320 3.950293 1.095638 3.454134 2.186317 7.037916 5.843076 4.254256 3.758439 8.186941 7.170318 5.224314 4.827495 8.206627 5.471362 5.154814 3.039505 5.045994 0.000000 8.244620 5.779451 4.813530 5.410499 3.424747 3.907977 5.349774 6.268023 2.179003 3.448366 1.095674 2.178583 6.194745 5.503848 7.607448 6.065769 7.051134 6.445121 8.592272 7.259139 7.130820 8.442881 5.189456 5.985299 2.518745 4.354291 0.000000 9.700574 5.781160 5.413509 4.808643 3.905933 3.425231 6.329665 5.448755 3.448068 2.178770 2.178501 1.095633 7.480485 6.370097 6.567697 5.400029 8.501868 7.530261 7.481530 6.478242 8.488998 7.445416 5.916660 5.130733 4.355250 2.516557 2.502083 0.000000 4.588581 3.766447 2.749139 5.072055 3.965092 5.114591 2.176439 5.720431 4.426604 6.379123 5.837545 6.674382 1.096346 3.437569 6.692663 5.762112 2.172760 3.927459 7.562210 6.748067 3.409660 7.588477 2.332586 5.813903 3.976996 7.287802 6.446336 7.748653 0.000000 4.589300 2.939306 2.747230 3.592142 2.935652 3.422430 2.175590 5.074174 3.554523 4.348884 4.440124 4.778633 3.433711 1.094945 5.918361 5.890787 3.930082 2.172435 7.280136 7.255398 3.413282 7.865573 3.815640 3.571956 3.807314 5.069836 5.208128 5.713263 4.339029 0.000000 9.446812 3.438298 4.834966 2.728174 5.120963 4.128075 5.870925 2.176107 6.462039 4.816913 6.921069 6.219957 6.879413 6.179393 1.097260 3.435858 7.993648 7.387029 2.178302 3.917335 8.182021 3.441260 5.163118 2.373336 7.293386 4.517349 8.012274 6.922997 6.980103 5.695656 0.000000 9.076718 3.397615 3.369151 2.785997 3.051974 2.690587 4.877015 2.180419 3.849136 3.255263 4.257982 4.003674 5.631070 5.814013 3.437000 1.096479 7.033796 7.178025 3.921658 2.175969 7.668055 3.442361 3.048447 3.803487 4.560927 3.640901 5.166504 4.793354 5.322822 5.654390 4.342846 0.000000 2.644914 5.622524 4.743429 7.022306 5.835116 7.033013 3.462582 7.918146 6.060444 8.240466 7.422807 8.400866 2.198077 3.928500 8.780649 8.167792 1.093600 3.451022 9.758943 9.207620 2.169573 9.955808 4.711848 7.521141 5.389775 9.177431 7.855170 9.435760 2.530458 5.023412 8.848974 7.754791 0.000000 2.641738 5.103969 4.742297 6.040677 5.193315 5.919691 3.461135 7.464059 5.460490 6.795023 6.387969 6.995174 3.924704 2.193908 8.204157 8.259119 3.449378 1.093853 9.540178 9.585248 2.171191 10.167329 5.595975 5.959869 5.270407 7.540798 6.881926 7.856244 5.020960 2.532464 7.873283 7.986956 4.336014 0.000000 11.513144 5.392147 6.601919 4.717746 6.906339 5.949309 7.797943 3.449669 8.173537 6.475411 8.565984 7.811578 8.589145 8.378101 2.177866 3.920981 9.798630 9.606035 1.095739 3.440420 10.225624 2.179834 6.563188 4.711810 8.983406 6.055515 9.615613 8.404657 8.413089 8.022221 2.507322 5.017383 10.515751 10.203315 0.000000 11.197196 5.355733 5.605324 4.746544 5.540997 5.055806 7.066668 3.447758 6.307252 5.417621 6.601458 6.195984 7.609670 8.101798 3.916064 2.176112 9.016386 9.434859 3.439441 1.095975 9.805170 2.179420 5.054571 5.568645 6.941555 5.439330 7.411662 6.764499 7.080155 7.985219 5.013307 2.503368 9.595418 10.281392 4.346730 0.000000 12.275541 6.128018 6.902771 5.464326 7.070778 6.302631 8.282013 3.938617 8.116921 6.714926 8.443802 7.807957 8.893363 9.164938 3.441530 3.443331 10.234556 10.468212 2.181233 2.181983 10.918951 1.095850 6.522271 5.913137 8.846247 6.430533 9.376375 8.346182 8.455183 8.950423 4.347806 4.346927 10.838991 11.228149 2.513476 2.511829 0.000000 0.4873223 0.1555652 0.1309379 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= 241 241 241 241 241 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13203 NPrTT= 68403 LenC2= 11441 LenP2D= 36902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.21D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -944.672617334113 -944.769382658383 -0.096765324270 -944.925479564272 -0.156096905889 -944.938889296340 -0.013409732068 -944.951809772568 -0.012920476228 -944.952709565483 -0.000899792915 -944.952760641247 -0.000051075764 -944.952773163731 -0.000012522484 -944.952643347990 0.000129815741 -944.952649532706 -0.000006184717 -944.952648351117 0.000001181589 -944.952649818279 -0.000001467161 -944.952649825626 -0.000000007347 -944.952649826109 -0.000000000484 -944.952649826230 -0.000000000121 -944.952649826200 0.000000000030 -944.952649826 16 9.411817063269e+02 -5.473932972108e+03 1.952382933310e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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. 7.62368852e-01 -8.77902138e-01 1.44992977e-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 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.057433139 0.010514741 -0.014968918 -0.000355599 0.004678201 0.000007290 0.001891745 0.008141094 0.006544842 -0.002581883 0.008635692 -0.005704577 0.009331817 0.010161545 -0.003663846 -0.010464817 0.008611727 0.004075296 0.003627126 -0.000793414 0.007396486 -0.003265616 -0.001220794 -0.008545228 -0.004476765 -0.007151988 0.004511224 0.005503170 -0.006177982 -0.005047271 -0.008256175 -0.007169914 0.006579319 0.009058840 -0.005637256 -0.006992404 0.000902283 -0.002149896 0.003232292 0.008169006 0.001900553 -0.006065879 0.000438674 -0.001538620 -0.002540319 -0.007040727 0.001213825 0.007000931 -0.001742167 -0.002276004 0.003063678 0.000496931 0.000789442 -0.002308590 0.008138565 -0.002753717 -0.006207265 0.001104045 0.003536442 0.008002636 0.035819007 -0.006677692 0.009310154 0.009997702 0.002693521 0.002630367 -0.006579564 -0.006080940 0.000341954 0.007487495 -0.005205408 -0.000594606 -0.004106318 -0.000742912 0.003199862 0.003982274 -0.000016929 -0.003043387 -0.001062464 -0.004122180 0.000976596 0.001551502 -0.003863489 -0.001211952 0.001165375 -0.001337291 0.004431913 -0.000145297 0.000455104 0.001503647 -0.001363956 -0.002047249 -0.005995549 -0.001397556 0.000827657 -0.000367987 -0.004708632 0.000071155 0.000359032 -0.003557647 0.001493399 -0.002314065 0.004083098 -0.000778875 -0.003040029 0.000872428 0.002389672 0.004209532 0.004917241 0.001628781 0.001234822 0.057433139 0.008149000 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -944.966244750246 -944.966283626010 -0.000038875764 -944.966283582049 0.000000043961 -944.966283786244 -0.000000204194 -944.966283826265 -0.000000040021 -944.966283827713 -0.000000001448 -944.966283827823 -0.000000000111 -944.966283827843 -0.000000000020 -944.966283828 8 9.401489122976e+02 -5.424124444092e+03 1.928167489993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209124 IEndB= 209124 NGot= 402653184 MDV= 402523451 LenX= 402523451 LenY= 402460510 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.271922 -18.762774 -9.991754 -9.963080 -9.961003 -9.922651 -9.922322 -9.922308 -9.921034 -9.920269 -9.919770 -9.918431 -9.917742 -9.917731 -9.916979 -9.916689 -9.916564 -9.909952 -9.909413 -9.909313 -9.908263 -9.907698 -1.099680 -0.933866 -0.794719 -0.789656 -0.779698 -0.725322 -0.706192 -0.693293 -0.684775 -0.682382 -0.676641 -0.636218 -0.588452 -0.571236 -0.564240 -0.551247 -0.544572 -0.527927 -0.520596 -0.484814 -0.473795 -0.459165 -0.448676 -0.431364 -0.425755 -0.420574 -0.416295 -0.406950 -0.401135 -0.397568 -0.392160 -0.389033 -0.385117 -0.376475 -0.373386 -0.367480 -0.341823 -0.338136 -0.330585 -0.325897 -0.322367 -0.317485 -0.309913 -0.307447 -0.302785 -0.298807 -0.277411 -0.242270 -0.238264 -0.235607 -0.229306 -0.225372 -0.220393 -0.202842 -0.054580 -0.053297 -0.051822 -0.043694 -0.040905 -0.038339 0.048114 0.058438 0.075031 0.080447 0.094031 0.098608 0.103599 0.104789 0.110149 0.115289 0.123978 0.124791 0.131947 0.134233 0.139462 0.141450 0.145634 0.148119 0.150564 0.163371 0.167221 0.171530 0.192381 0.195224 0.204022 0.210092 0.215433 0.221945 0.230020 0.238541 0.243490 0.250738 0.254545 0.261309 0.268756 0.275555 0.282329 0.284467 0.291874 0.295612 0.300162 0.302163 0.305342 0.320423 0.327798 0.329998 0.333924 0.337123 0.343537 0.346647 0.347587 0.356919 0.359934 0.360591 0.364019 0.371168 0.381875 0.386122 0.387894 0.390479 0.394464 0.400324 0.403356 0.408099 0.409507 0.415336 0.424249 0.425829 0.431085 0.439537 0.439765 0.455374 0.461276 0.462534 0.469513 0.477753 0.495613 0.502391 0.511070 0.516912 0.527044 0.529053 0.533154 0.551364 0.579211 0.583187 0.605786 0.607930 0.615461 0.616829 0.630700 0.638367 0.650460 0.652845 0.666483 0.693123 0.701731 0.710832 0.711901 0.734267 0.742447 0.758982 0.802873 0.829489 0.862378 0.866533 0.891005 0.893267 0.897401 0.909222 0.914545 0.917909 0.926371 0.935094 0.940369 0.944971 0.965073 0.988087 0.991004 1.009318 1.022703 1.026729 1.040891 1.050992 1.065292 1.073281 1.097984 1.113887 1.124204 1.142908 1.174088 1.188226 1.194102 1.210838 1.271172 1.274868 1.308270 1.356857 1.369619 1.379766 1.406814 1.460852 1.481390 1.516177 1.824795 1.931199 22.256200 22.326604 22.381518 22.495318 22.529380 22.546173 22.555633 22.559761 22.579180 22.611764 22.633258 22.659340 22.667984 22.679284 22.684289 22.698079 22.709795 22.763707 22.777202 22.795857 41.568526 52.991676 37.167973 29.117577 15.957736 15.957455 15.957456 15.952616 15.954250 15.951965 15.954699 15.954581 15.954457 15.954525 15.953672 15.955418 15.956058 15.956387 15.954814 15.956035 15.955278 15.956321 15.954780 15.954529 3.672406 2.312861 1.559626 1.575483 1.498792 1.595353 1.762675 1.617896 1.719673 1.627365 1.619256 1.729721 1.729443 1.467717 1.516344 1.504292 1.544077 1.572197 1.400272 1.674641 1.110843 1.353142 1.434402 1.506487 1.476227 1.433749 1.369212 1.398155 1.412046 1.331412 1.318316 1.984883 1.403051 1.221641 1.378586 1.413236 1.447706 2.017165 1.213532 1.329119 1.335725 1.474959 1.647432 1.456474 2.066212 1.459699 2.124954 1.163480 1.236330 1.394254 1.155905 1.330222 1.437175 2.150054 1.541295 1.454367 1.378906 1.458064 1.610020 1.429005 2.393931 2.022296 1.577100 1.771213 1.298257 1.301913 1.545629 1.333285 1.551482 1.470643 1.165792 1.296833 1.225025 1.204002 1.310935 1.338681 1.287479 1.503537 1.398714 1.300755 1.399428 1.338300 1.469222 1.418690 1.170997 1.293125 1.134399 1.367684 1.188509 1.380159 1.423040 1.275979 1.503021 1.319100 1.471313 1.570975 1.527804 1.393688 1.446544 1.409884 1.483726 1.431318 1.558480 1.900623 1.765773 1.542067 1.482829 1.701987 1.856242 1.820382 1.543121 1.726124 1.729652 1.710621 1.655492 1.622101 1.766221 1.629437 1.753712 2.105119 1.720759 1.784352 1.950259 1.855542 1.993255 2.255326 1.874855 2.056212 1.946998 2.140614 1.828148 1.926053 1.881580 2.111695 1.876692 2.090981 1.910933 1.920252 1.726115 1.838534 2.196022 1.830700 1.972352 2.117213 2.042577 2.033748 2.223683 2.623178 3.291260 3.215585 2.861759 2.437911 2.012087 2.042956 2.224887 2.247818 2.528811 2.001723 2.089760 2.405026 2.726171 2.404608 2.323292 2.339624 2.728958 2.644906 2.772629 3.220623 2.909545 2.940931 2.952774 2.943280 2.844948 2.865124 2.910642 2.860384 3.073166 2.936104 2.956032 3.035223 2.934674 3.003604 3.049676 3.015919 2.983632 2.968877 2.818625 3.115225 2.672141 2.667619 2.670061 2.556156 2.595140 2.727635 2.807474 3.129693 2.785755 2.856334 3.067395 2.837621 2.982201 2.939694 2.932423 2.958310 5.149377 6.411970 57.409977 57.406657 57.406045 57.407785 57.410550 57.407591 57.406761 57.407660 57.403882 57.401883 57.402810 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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 F O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.206365 -0.275673 -0.329029 -0.346305 0.219250 0.222627 0.570132 0.517355 -0.409614 -0.399940 -0.225582 -0.231246 -0.447870 -0.329061 -0.417923 -0.353297 -0.365128 -0.364889 -0.232274 -0.240828 0.313374 -0.239473 0.228046 0.231558 0.249497 0.249689 0.229250 0.229537 0.238528 0.249851 0.232751 0.241185 0.255040 0.254068 0.227547 0.225687 0.229523 0.00000 1.03030208e+00 -8.82250481e-01 3.12346151e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6188 -2.2425 0.7939 3.5379 -133.1606 -122.8549 -115.4742 5.9433 -4.3035 1.7416 -9.3307 0.9750 8.3557 5.9433 -4.3035 1.7416 141.2881 -39.1938 3.1257 14.4374 11.9926 22.9584 -9.3168 12.7796 2.9967 -11.8940 -8220.5066 -2145.3757 -693.0728 352.2214 -47.9462 -5.8383 -52.1239 -43.9722 -28.9433 -1588.1231 -1230.2983 -509.6351 49.1007 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0.000000419 -0.000000423 -0.000010073 -0.000003181 0.000002800 -0.000000762 0.000000267 0.000003666 0.000002283 -0.000001022 0.000001089 -0.000001883 0.000001747 0.000006095 0.000003405 0.000001044 0.000002721 0.000004761 0.000006513 0.000005821 -0.000010827 0.000003859 -0.000004198 -0.000006521 0.000002614 -0.000003895 -0.000001404 0.000011753 -0.000000873 -0.000003225 0.000004765 0.000004451 -0.000000831 -0.000007772 -0.000000510 0.000000814 0.000001149 -0.000009608 -0.000001276 0.000002608 -0.000004758 0.000001953 0.000006062 -0.000012240 275.21180319999985 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000264462 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C20H15FO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 275.21180319999985 0 1 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28182.inp" -scrdir="/scratch/" chk=000264462-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 000264462 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 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000114 0.000032 0.017328 0.006396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436458e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1610.8417817137 250 588 250 76 76 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 37 37 37 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 0 275.21180319999985 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376676 0.000000 5.730588 1.498145 0.000000 7.642643 1.507676 2.455276 0.000000 6.547674 2.376573 1.524487 2.403844 0.000000 7.588730 2.378417 2.405974 1.519158 1.412327 0.000000 4.211152 2.457963 1.519442 3.677817 2.582458 3.622388 0.000000 8.861905 2.495720 3.422018 1.526707 3.470773 2.576439 4.800083 0.000000 6.702227 3.755436 2.649208 3.742611 1.408295 2.453559 3.263678 4.725193 0.000000 8.643244 3.758686 3.744637 2.644459 2.451572 1.408323 4.868795 3.374619 2.854685 0.000000 7.868766 4.745320 3.896105 4.316033 2.429021 2.812351 4.598945 5.200325 1.415859 2.459820 0.000000 8.758379 4.746469 4.319128 3.891647 2.810337 2.429915 5.256477 4.648528 2.459501 1.415880 1.417055 0.000000 3.702073 3.530745 2.547025 4.872657 3.716441 4.871475 1.414900 5.780428 4.175153 6.123054 5.578607 6.409216 0.000000 3.700757 3.059925 2.550235 4.068277 3.137123 3.953480 1.418688 5.433216 3.680489 5.026695 4.803543 5.375502 2.443680 0.000000 9.640002 3.352521 4.568388 2.540790 4.787910 3.822647 5.796441 1.416759 6.086401 4.499030 6.531488 5.857895 6.738074 6.319475 0.000000 9.429048 3.321249 3.747756 2.572730 3.658475 3.016038 5.244195 1.418401 4.676298 3.630425 5.091659 4.648188 6.041426 6.114383 2.442190 0.000000 2.420617 4.714057 3.852767 6.080153 4.908274 6.067447 2.462195 7.083975 5.201257 7.265589 6.553246 7.464687 1.413763 2.835178 7.967240 7.430938 0.000000 2.421455 4.362754 3.849973 5.444164 4.477030 5.345891 2.459471 6.794901 4.806737 6.355063 5.898448 6.586030 2.831169 1.409213 7.606642 7.485820 2.469468 0.000000 10.829879 4.577068 5.678532 3.847757 5.918361 4.996529 6.958432 2.459254 7.153172 5.551505 7.552354 6.850551 7.763486 7.612650 1.412567 2.825247 9.029484 8.892731 0.000000 10.639640 4.551057 5.037830 3.866219 5.044511 4.406897 6.501982 2.456615 5.995195 4.871637 6.344844 5.846962 7.163239 7.440469 2.820095 1.411484 8.556373 8.786950 2.446027 0.000000 1.410978 5.011330 4.319613 6.279095 5.176474 6.224748 2.800177 7.482784 5.430735 7.326669 6.657166 7.505236 2.413916 2.415835 8.312816 8.023729 1.403671 1.407398 9.500577 9.245626 0.000000 11.291129 5.071423 5.876491 4.368555 6.027000 5.235052 7.266367 2.842768 7.117295 5.710016 7.475183 6.848953 7.953827 8.106828 2.447395 2.450385 9.297512 9.424425 1.413962 1.415080 9.925168 0.000000 6.180040 2.130034 1.111962 3.032171 2.177474 3.050994 2.153132 3.546748 3.081681 4.326875 4.342428 4.840692 2.600294 3.452730 4.706661 3.509647 4.012665 4.612443 5.602575 4.637555 4.795125 5.575676 0.000000 7.814101 2.089054 3.249232 1.107117 3.191353 2.194733 4.190673 2.157973 4.460300 3.008905 4.905110 4.321919 5.463710 4.245898 2.625488 3.442617 6.530297 5.534520 4.028952 4.601994 6.522703 4.839003 3.982700 0.000000 6.142479 4.289853 2.940614 4.584351 2.181929 3.448527 3.152587 5.555548 1.095718 3.950375 2.187549 3.454729 3.746250 3.649827 6.915650 5.437349 4.632370 4.552721 7.957984 6.708942 4.946752 7.871485 3.207783 5.325051 0.000000 9.515336 4.297852 4.586867 2.937758 3.447362 2.182393 5.750128 3.390320 3.950292 1.095638 3.454134 2.186316 7.037916 5.843076 4.254256 3.758438 8.186941 7.170318 5.224314 4.827495 8.206627 5.471361 5.154814 3.039505 5.045994 0.000000 8.244620 5.779450 4.813530 5.410499 3.424747 3.907977 5.349774 6.268023 2.179002 3.448366 1.095674 2.178583 6.194745 5.503848 7.607448 6.065769 7.051134 6.445121 8.592272 7.259139 7.130820 8.442880 5.189456 5.985298 2.518745 4.354291 0.000000 9.700574 5.781160 5.413509 4.808643 3.905933 3.425231 6.329666 5.448755 3.448067 2.178770 2.178501 1.095632 7.480485 6.370096 6.567697 5.400029 8.501868 7.530261 7.481530 6.478242 8.488997 7.445416 5.916659 5.130732 4.355250 2.516557 2.502083 0.000000 4.588581 3.766447 2.749139 5.072055 3.965092 5.114591 2.176438 5.720431 4.426604 6.379123 5.837544 6.674382 1.096346 3.437568 6.692663 5.762113 2.172759 3.927459 7.562210 6.748068 3.409659 7.588477 2.332586 5.813903 3.976996 7.287801 6.446336 7.748653 0.000000 4.589299 2.939307 2.747230 3.592143 2.935653 3.422431 2.175590 5.074174 3.554524 4.348885 4.440124 4.778633 3.433712 1.094945 5.918362 5.890788 3.930082 2.172435 7.280137 7.255399 3.413282 7.865573 3.815641 3.571957 3.807315 5.069836 5.208128 5.713263 4.339029 0.000000 9.446811 3.438298 4.834965 2.728174 5.120963 4.128075 5.870925 2.176107 6.462039 4.816914 6.921069 6.219957 6.879412 6.179392 1.097260 3.435858 7.993648 7.387028 2.178303 3.917335 8.182021 3.441260 5.163118 2.373336 7.293386 4.517349 8.012274 6.922997 6.980102 5.695656 0.000000 9.076718 3.397616 3.369152 2.785998 3.051975 2.690588 4.877015 2.180419 3.849136 3.255264 4.257983 4.003675 5.631070 5.814013 3.437000 1.096479 7.033796 7.178025 3.921657 2.175968 7.668055 3.442360 3.048447 3.803487 4.560927 3.640902 5.166505 4.793355 5.322823 5.654391 4.342846 0.000000 2.644914 5.622523 4.743429 7.022306 5.835115 7.033012 3.462581 7.918145 6.060445 8.240467 7.422807 8.400866 2.198077 3.928500 8.780648 8.167792 1.093600 3.451022 9.758943 9.207620 2.169574 9.955807 4.711848 7.521141 5.389775 9.177431 7.855170 9.435760 2.530457 5.023412 8.848973 7.754791 0.000000 2.641737 5.103969 4.742297 6.040677 5.193315 5.919691 3.461135 7.464059 5.460490 6.795023 6.387969 6.995175 3.924704 2.193909 8.204157 8.259119 3.449379 1.093854 9.540178 9.585248 2.171191 10.167329 5.595975 5.959870 5.270407 7.540798 6.881926 7.856244 5.020959 2.532464 7.873283 7.986957 4.336015 0.000000 11.513144 5.392147 6.601919 4.717746 6.906339 5.949309 7.797943 3.449669 8.173537 6.475411 8.565984 7.811578 8.589145 8.378100 2.177866 3.920980 9.798630 9.606035 1.095740 3.440420 10.225624 2.179834 6.563188 4.711810 8.983406 6.055515 9.615613 8.404657 8.413089 8.022222 2.507322 5.017383 10.515751 10.203316 0.000000 11.197196 5.355734 5.605324 4.746544 5.540997 5.055806 7.066668 3.447758 6.307252 5.417621 6.601458 6.195985 7.609670 8.101798 3.916064 2.176112 9.016386 9.434859 3.439440 1.095975 9.805170 2.179419 5.054571 5.568644 6.941555 5.439330 7.411662 6.764499 7.080156 7.985220 5.013306 2.503368 9.595418 10.281392 4.346730 0.000000 12.275542 6.128019 6.902772 5.464327 7.070778 6.302631 8.282014 3.938618 8.116921 6.714926 8.443802 7.807957 8.893363 9.164939 3.441531 3.443331 10.234557 10.468212 2.181233 2.181984 10.918951 1.095851 6.522271 5.913138 8.846248 6.430534 9.376376 8.346183 8.455184 8.950424 4.347807 4.346927 10.838990 11.228150 2.513477 2.511829 0.000000 C20H15FO 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 0 275.21180319999985 AuxInfo=1/0/N:22,19,20,12,11,15,16,10,9,13,14,17,18,8,7,21,6,5,4,3,1,2/E:(2,3)(6,7)(10,11)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:37FOCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4s5;s3;s4;s5;s6;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s1s17s18;s19s20;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4873223 0.1555652 0.1309379 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= 13203 NPrTT= 68403 LenC2= 11441 LenP2D= 36902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.21D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 242 242 242 242 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -944.710322966177 -944.794812622699 -0.084489656522 -944.934439670115 -0.139627047416 -944.951668932758 -0.017229262643 -944.965344540495 -0.013675607736 -944.966346366762 -0.001001826267 -944.966391408610 -0.000045041848 -944.966404945271 -0.000013536661 -944.966300714566 0.000104230705 -944.966300719732 -0.000000005166 -944.966300997644 -0.000000277912 -944.966301102855 -0.000000105211 -944.966301116845 -0.000000013989 -944.966301117520 -0.000000000676 -944.966301117568 -0.000000000047 -944.966301117574 -0.000000000006 -944.966301118 16 9.401487822187e+02 -5.424124159599e+03 1.928167294549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327036. IVT= 209536 IEndB= 209536 NGot= 939524096 MDV= 447103561 LenX= 447103561 LenY= 447040620 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= 31375 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500128552. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 4.71D+02 8.90D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.12D+02 1.87D+00. 111 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 5.84D-01 7.64D-02. 111 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.01D-04 2.11D-03. 86 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 8.14D-08 2.98D-05. 12 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 1.29D-11 3.08D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 3.52D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.730 8.347 189.665 7.492 0.188 171.069 458.396 13.696 336.413 23.253 3.305 368.438 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3592.800S 2018-02-26T22:25:38.000+01:00 -24.27192 -18.76278 -9.99175 -9.96308 -9.96101 -9.92265 -9.92232 -9.92231 -9.92103 -9.92027 -9.91977 -9.91843 -9.91774 -9.91773 -9.91698 -9.91669 -9.91657 -9.90996 -9.90942 -9.90932 -9.90827 -9.90771 -1.09968 -0.93387 -0.79472 -0.78966 -0.77970 -0.72532 -0.70619 -0.69329 -0.68478 -0.68238 -0.67664 -0.63622 -0.58845 -0.57124 -0.56424 -0.55125 -0.54457 -0.52793 -0.52060 -0.48482 -0.47380 -0.45917 -0.44868 -0.43136 -0.42576 -0.42057 -0.41630 -0.40695 -0.40114 -0.39757 -0.39216 -0.38903 -0.38512 -0.37648 -0.37339 -0.36748 -0.34182 -0.33814 -0.33059 -0.32590 -0.32237 -0.31749 -0.30991 -0.30745 -0.30279 -0.29881 -0.27741 -0.24227 -0.23826 -0.23561 -0.22931 -0.22537 -0.22039 -0.20285 -0.05458 -0.05330 -0.05182 -0.04370 -0.04091 -0.03835 0.04811 0.05843 0.07503 0.08045 0.09403 0.09860 0.10359 0.10478 0.11015 0.11529 0.12397 0.12479 0.13194 0.13423 0.13946 0.14145 0.14564 0.14811 0.15056 0.16337 0.16722 0.17153 0.19238 0.19522 0.20401 0.21009 0.21542 0.22193 0.23001 0.23854 0.24348 0.25074 0.25453 0.26130 0.26874 0.27555 0.28232 0.28446 0.29186 0.29561 0.30015 0.30216 0.30534 0.32040 0.32780 0.32999 0.33392 0.33711 0.34353 0.34664 0.34758 0.35691 0.35992 0.36058 0.36401 0.37113 0.38186 0.38611 0.38789 0.39048 0.39446 0.40030 0.40336 0.40811 0.40950 0.41534 0.42423 0.42581 0.43108 0.43953 0.43975 0.45537 0.46127 0.46253 0.46951 0.47775 0.49561 0.50239 0.51105 0.51689 0.52704 0.52905 0.53317 0.55137 0.57920 0.58319 0.60579 0.60793 0.61546 0.61683 0.63070 0.63837 0.65047 0.65285 0.66648 0.69312 0.70174 0.71085 0.71191 0.73427 0.74245 0.75898 0.80287 0.82948 0.86236 0.86654 0.89100 0.89327 0.89740 0.90922 0.91454 0.91790 0.92637 0.93509 0.94037 0.94496 0.96507 0.98808 0.99100 1.00931 1.02271 1.02673 1.04089 1.05099 1.06529 1.07329 1.09798 1.11390 1.12420 1.14290 1.17408 1.18822 1.19410 1.21083 1.27116 1.27486 1.30827 1.35685 1.36962 1.37976 1.40682 1.46085 1.48139 1.51618 1.82480 1.93120 22.25620 22.32660 22.38152 22.49532 22.52938 22.54617 22.55563 22.55976 22.57918 22.61176 22.63325 22.65934 22.66798 22.67928 22.68429 22.69808 22.70979 22.76371 22.77720 22.79586 41.56852 52.99168 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 F O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.206369 -0.275661 -0.328898 -0.346405 0.219227 0.222678 0.570093 0.517413 -0.409586 -0.399984 -0.225580 -0.231257 -0.447869 -0.329064 -0.417978 -0.353341 -0.365159 -0.364903 -0.232265 -0.240830 0.313409 -0.239455 0.228014 0.231567 0.249499 0.249682 0.229254 0.229538 0.238541 0.249848 0.232763 0.241199 0.255050 0.254073 0.227550 0.225689 0.229516 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 F O C C C C C C C C C C C C C C C C C C C C -0.206369 -0.275661 -0.100883 -0.114838 0.219227 0.222678 0.570093 0.517413 -0.160087 -0.150302 0.003674 -0.001719 -0.209328 -0.079216 -0.185215 -0.112143 -0.110109 -0.110830 -0.004715 -0.015141 0.313409 -0.009939 0.00000 -1.04842972e+00 8.57359288e-01 3.21326899e-01 2.71730095e+02 8.34690312e+00 1.89665452e+02 7.49237690e+00 1.88344119e-01 1.71069436e+02 -7.0716 -2.8140 -0.0006 -0.0005 0.0005 8.5003 20.2108 22.9731 29.0858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1419 22.6000 29.0277 40.7845 67.6656 72.9055 143.9883 161.2411 176.4269 230.7021 248.7702 265.5276 315.4645 350.0786 384.6699 403.2447 410.3791 414.9808 448.4714 474.1501 498.1739 525.7780 548.6514 573.2367 597.7654 616.2284 622.0928 647.9135 683.7206 703.9506 710.0046 722.3787 749.6469 769.2293 779.0786 814.4887 817.0237 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