Gaussian 09 GINC-KIMIK2023 CBGUSER 000273786 EM64L-G09RevD.01 12-Mar-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 246.19869999999986 0 1 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3248.inp" -scrdir="/scratch/" chk=000273786.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 000273786 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 5 6 21 4 5 7 6 9 8 10 11 22 12 23 13 24 25 26 27 12 28 29 14 30 15 16 17 18 31 19 32 20 33 20 34 35 1.2189 1.4145 1.4034 1.0022 1.4497 1.4343 1.4055 1.4039 1.4404 1.4049 1.477 1.3864 1.092 1.3867 1.0847 1.3477 1.1027 1.1043 1.1041 1.0982 1.4165 1.0889 1.0891 1.4738 1.0906 1.5012 1.401 1.4021 1.3978 1.09 1.3976 1.0918 1.3991 1.0883 1.3987 1.0885 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 5 5 12 4 4 13 6 6 6 25 25 26 7 7 12 8 8 11 9 9 14 1 1 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 6 21 21 5 7 7 6 9 9 3 8 8 4 10 10 11 22 22 12 23 23 13 24 24 25 26 27 26 27 27 12 28 28 11 29 29 14 30 30 13 15 15 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 108.6148 125.2792 126.106 107.3473 134.025 118.6275 107.0257 128.2297 124.7445 107.5151 130.0138 122.4711 109.4969 121.2823 129.2208 118.961 119.5145 121.5244 117.0879 121.2044 121.7077 125.7528 115.4149 118.832 111.0259 111.0599 113.943 106.573 106.8963 106.9535 121.4671 119.8931 118.6398 121.3853 119.8405 118.7742 120.7683 122.1614 117.0614 122.7724 120.5569 116.6647 121.1964 118.7639 120.0262 119.8642 120.1799 119.9526 119.952 119.5095 120.5366 120.0768 119.9187 120.0045 119.9792 119.9327 120.0871 120.0936 119.9482 119.9578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 21 21 5 5 21 21 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 6 6 2 2 3 3 2 2 2 4 4 4 3 3 22 22 5 5 23 23 4 4 24 24 7 7 28 28 9 9 30 30 1 1 13 13 14 14 17 17 14 14 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 34 2 2 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 3 8 3 8 4 10 4 10 6 9 6 9 2 8 2 8 11 22 11 22 2 10 2 10 13 24 13 24 12 23 12 23 25 26 27 25 26 27 12 28 12 28 11 29 11 29 14 30 14 30 8 29 8 29 1 15 1 15 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 35 -0.0122 179.9305 -179.9841 -0.0415 0.0758 -179.9631 -179.9526 0.0086 0.0982 -179.9465 -179.7365 0.2187 -0.0531 179.9989 179.8115 -0.1364 179.9356 0.0738 0.1153 -179.7466 -0.1075 179.9354 179.9353 -0.0219 1.7307 -178.4753 -178.3213 1.4726 -179.8766 0.0905 0.0585 -179.9744 121.7118 -119.8985 0.9567 -58.3355 60.0543 -179.0906 -0.0243 -179.9514 179.8347 -0.0925 0.0374 179.9873 -179.9295 0.0204 -179.6775 -0.7935 0.535 179.419 -0.0557 179.9939 179.8723 -0.0781 8.2208 -172.6646 -170.7183 8.3963 -139.0572 39.6084 41.8074 -139.527 179.2278 -0.1089 0.5788 -178.7579 -179.7245 -0.2142 -1.0428 178.4675 0.1993 -179.7329 179.5375 -0.3947 0.7274 -179.6475 -178.7778 0.8473 -0.5151 179.7169 179.4169 -0.3511 0.0503 179.8183 -179.5742 0.1938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9729 LenP2D= 31314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 5.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00807 0.01088 0.01230 0.01521 0.01573 0.01634 0.01680 0.01729 0.01754 0.01868 0.01980 0.02013 0.02049 0.02063 0.02080 0.02088 0.02103 0.02105 0.02106 0.02111 0.02122 0.02131 0.02148 0.02156 0.02175 0.02212 0.02841 0.03327 0.04816 0.07309 0.07386 0.14630 0.15269 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16019 0.16033 0.16056 0.16116 0.16158 0.21667 0.22000 0.22005 0.22012 0.22361 0.22958 0.23564 0.23663 0.24310 0.24731 0.24963 0.25021 0.25102 0.28552 0.29493 0.33185 0.33240 0.33379 0.33826 0.33903 0.34602 0.34628 0.34658 0.34884 0.34913 0.34931 0.34940 0.34986 0.35005 0.35353 0.35709 0.36612 0.37685 0.38143 0.40571 0.41385 0.41619 0.41870 0.42304 0.43425 0.43699 0.44204 0.44670 0.45604 0.45965 0.46517 0.46828 0.47053 0.47915 0.48891 0.56050 0.83744 RFO step: Lambda=-6.71967538D-08. 1 2 0.00110811 0.00000064 0.00000036 0.00000007 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 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 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 2.42117 2.65795 2.62823 1.92503 2.77170 2.71632 2.68142 2.68135 2.72442 2.66180 2.83988 2.66586 2.06571 2.66617 2.07055 2.60461 2.08074 2.08768 2.08813 2.08663 2.68954 2.07016 2.06994 2.79211 2.06254 2.85506 2.68644 2.68691 2.66863 2.06834 2.66151 2.06936 2.67187 2.07075 2.67638 2.07070 2.07108 1.92449 2.18378 2.17491 1.87005 2.35295 2.06018 1.85999 2.29360 2.12960 1.87028 2.26079 2.15212 1.89997 2.11859 2.26462 2.08158 2.11597 2.08563 2.04677 2.12479 2.11163 2.25441 2.03171 1.99707 1.94214 1.94294 1.94672 1.86871 1.87967 1.88015 2.11790 2.08486 2.08043 2.10782 2.08769 2.08767 2.09324 2.11257 2.07734 2.11788 2.08047 2.08482 2.16107 2.05173 2.07035 2.10464 2.10727 2.07121 2.10934 2.05163 2.12221 2.09809 2.09101 2.09408 2.09538 2.09373 2.09407 2.08855 2.09645 2.09818 0.00006 3.13976 -3.14101 -0.00130 0.00085 3.13998 -3.14127 -0.00214 0.00140 -3.13897 -3.13672 0.00609 -0.00090 -3.14075 3.13790 -0.00195 3.13975 0.00106 0.00192 -3.13678 -0.00138 -3.14023 3.13913 0.00028 0.01459 -3.12741 -3.12562 0.01556 -3.13901 0.00195 0.00043 3.14138 2.12673 -2.07342 0.02723 -1.01790 1.06514 -3.11740 -0.00048 -3.14124 3.13827 -0.00249 0.00110 -3.14155 -3.13986 0.00067 -3.13416 -0.00186 0.00784 3.14013 -0.00110 3.14156 3.13967 -0.00086 0.02872 -3.11702 -3.10377 0.03368 -3.04278 0.08912 0.10287 -3.04842 3.13338 0.00445 0.00158 -3.12735 -3.13686 0.00233 -0.00444 3.13474 0.00247 -3.13731 3.13166 -0.00812 0.00324 -3.13876 -3.13584 0.00535 -0.00371 3.13990 3.13606 -0.00352 0.00088 3.14045 -3.14031 -0.00074 0.00010 0.00002 0.00001 -0.00002 0.00005 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00006 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00006 -0.00002 0.00002 0.00001 0.00000 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0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00020 0.00006 0.00013 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00013 0.00013 0.00028 0.00027 0.00064 0.00056 0.00065 0.00056 -0.00011 -0.00002 -0.00003 0.00006 0.00005 0.00000 -0.00003 -0.00008 0.00006 0.00006 -0.00003 -0.00003 0.00005 0.00006 0.00010 0.00012 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00004 0.00008 0.00003 0.00001 -0.00003 0.00009 0.00004 -0.00001 -0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00001 0.00000 -0.00005 0.00000 -0.00012 0.00002 -0.00004 -0.00006 0.00002 0.00001 0.00000 0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00014 -0.00011 0.00000 0.00002 -0.00002 0.00006 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00006 0.00020 -0.00001 -0.00019 -0.00003 -0.00005 0.00008 -0.00001 0.00001 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0.00011 0.00010 0.00021 -0.00135 -0.00124 -0.00147 -0.00136 -0.00045 -0.00025 -0.00005 0.00015 0.00076 0.00071 0.00071 0.00063 0.00058 0.00059 0.00006 0.00005 0.00016 0.00015 -0.00008 0.00004 -0.00028 -0.00015 -0.00019 -0.00026 -0.00030 -0.00037 0.00008 -0.00005 0.00009 -0.00003 0.00031 0.00006 0.00038 0.00013 0.00019 0.00040 0.00043 0.00065 -0.00006 0.00022 -0.00028 0.00000 0.00009 -0.00015 0.00029 0.00006 0.00012 0.00027 -0.00016 0.00000 -0.00015 -0.00010 0.00010 0.00014 0.00003 0.00002 -0.00012 -0.00013 -0.00002 -0.00001 -0.00006 -0.00005 2.42131 2.65798 2.62823 1.92500 2.77176 2.71635 2.68138 2.68133 2.72437 2.66177 2.83989 2.66588 2.06567 2.66617 2.07052 2.60463 2.08076 2.08766 2.08813 2.08660 2.68947 2.07015 2.06993 2.79202 2.06254 2.85490 2.68648 2.68684 2.66854 2.06835 2.66152 2.06935 2.67192 2.07074 2.67632 2.07069 2.07107 1.92448 2.18381 2.17490 1.87006 2.35293 2.06019 1.85995 2.29370 2.12953 1.87026 2.26084 2.15209 1.90002 2.11858 2.26458 2.08158 2.11602 2.08558 2.04679 2.12485 2.11155 2.25461 2.03178 1.99679 1.94210 1.94285 1.94676 1.86873 1.87971 1.88018 2.11788 2.08486 2.08044 2.10784 2.08763 2.08771 2.09321 2.11267 2.07727 2.11788 2.08042 2.08487 2.16098 2.05180 2.07037 2.10464 2.10721 2.07127 2.10932 2.05168 2.12218 2.09807 2.09105 2.09407 2.09539 2.09369 2.09410 2.08856 2.09643 2.09819 -0.00027 3.13978 -3.14107 -0.00101 0.00105 3.14008 -3.14133 -0.00231 0.00120 -3.13928 -3.13716 0.00555 -0.00058 -3.14076 3.13841 -0.00176 3.13982 0.00102 0.00173 -3.13707 -0.00138 -3.14012 3.13923 0.00049 0.01324 -3.12865 -3.12709 0.01420 -3.13946 0.00170 0.00038 3.14153 2.12749 -2.07271 0.02794 -1.01727 1.06572 -3.11681 -0.00042 -3.14119 3.13843 -0.00234 0.00102 -3.14151 -3.14014 0.00052 -3.13435 -0.00213 0.00754 3.13976 -0.00102 3.14151 3.13976 -0.00090 0.02902 -3.11696 -3.10339 0.03381 -3.04259 0.08952 0.10330 -3.04777 3.13332 0.00467 0.00131 -3.12735 -3.13677 0.00218 -0.00415 3.13480 0.00259 -3.13703 3.13150 -0.00812 0.00309 -3.13886 -3.13575 0.00549 -0.00368 3.13992 3.13594 -0.00365 0.00086 3.14045 -3.14038 -0.00079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000014 0.005100 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.206742e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 14 5 6 21 4 5 7 6 9 8 10 11 22 12 23 13 24 25 26 27 12 28 29 14 30 15 16 17 18 31 19 32 20 33 20 34 35 1.2812 1.4065 1.3908 1.0187 1.4667 1.4374 1.4189 1.4189 1.4417 1.4086 1.5028 1.4107 1.0931 1.4109 1.0957 1.3783 1.1011 1.1048 1.105 1.1042 1.4232 1.0955 1.0954 1.4775 1.0915 1.5108 1.4216 1.4219 1.4122 1.0945 1.4084 1.0951 1.4139 1.0958 1.4163 1.0958 1.096 -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 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 5 5 6 4 4 5 3 3 6 2 2 3 2 2 4 3 3 11 5 5 12 4 4 13 6 6 6 25 25 26 7 7 12 8 8 11 9 9 14 1 1 13 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 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 6 21 21 5 7 7 6 9 9 3 8 8 4 10 10 11 22 22 12 23 23 13 24 24 25 26 27 26 27 27 12 28 28 11 29 29 14 30 30 13 15 15 16 17 17 18 31 31 19 32 32 20 33 33 20 34 34 19 35 35 110.2653 125.1216 124.6131 107.1459 134.8143 118.0395 106.5694 131.4134 122.0172 107.1589 129.5336 123.3074 108.8604 121.3864 129.753 119.2656 121.2364 119.4978 117.2715 121.7412 120.9872 129.1681 116.4082 114.4237 111.2765 111.322 111.539 107.0689 107.6972 107.7246 121.3465 119.4539 119.1996 120.7693 119.6159 119.6147 119.9337 121.0412 119.023 121.3457 119.2024 119.4515 123.8199 117.5555 118.6224 120.5869 120.7378 118.6715 120.8566 117.5495 121.5938 120.2119 119.8061 119.982 120.0566 119.9621 119.9813 119.6651 120.118 120.2168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 21 21 5 5 21 21 5 5 7 7 4 4 7 7 4 4 5 5 3 3 9 9 3 3 6 6 2 2 3 3 2 2 2 4 4 4 3 3 22 22 5 5 23 23 4 4 24 24 7 7 28 28 9 9 30 30 1 1 13 13 14 14 17 17 14 14 16 16 15 15 31 31 15 15 32 32 16 16 33 33 17 17 34 2 2 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 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 5 6 6 6 6 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 3 8 3 8 4 10 4 10 6 9 6 9 2 8 2 8 11 22 11 22 2 10 2 10 13 24 13 24 12 23 12 23 25 26 27 25 26 27 12 28 12 28 11 29 11 29 14 30 14 30 8 29 8 29 1 15 1 15 16 17 16 17 18 31 18 31 19 32 19 32 20 33 20 33 20 34 20 34 19 35 19 35 18 35 18 0.0032 179.8951 -179.9667 -0.0747 0.0487 179.9074 -179.9813 -0.1226 0.0801 -179.8499 -179.721 0.349 -0.0516 -179.9519 179.7885 -0.1118 179.8946 0.0606 0.1099 -179.724 -0.0791 -179.9221 179.859 0.016 0.8362 -179.1873 -179.0847 0.8918 -179.852 0.1115 0.0245 179.988 121.8527 -118.798 1.5604 -58.3213 61.0281 -178.6136 -0.0274 -179.9798 179.8095 -0.1429 0.0631 -179.9978 -179.9006 0.0384 -179.574 -0.1067 0.4491 179.9164 -0.0629 179.998 179.8896 -0.0495 1.6453 -178.5923 -177.8328 1.9297 -174.3383 5.1061 5.8941 -174.6615 179.5296 0.2549 0.0907 -179.184 -179.7286 0.1333 -0.2544 179.6075 0.1414 -179.7544 179.4308 -0.465 0.1856 -179.8374 -179.6706 0.3063 -0.2126 179.9028 179.6831 -0.2015 0.0502 179.9347 -179.9268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.457506 0.000000 5.310024 2.297642 0.000000 4.268798 2.292521 1.449696 0.000000 6.544072 1.414476 1.434313 2.323537 0.000000 5.176297 1.403405 2.294428 1.403903 2.288577 0.000000 5.626442 3.617709 1.405498 2.628520 2.442211 3.686208 0.000000 7.789205 2.555401 2.488941 3.669982 1.404935 3.665849 2.862391 0.000000 2.830527 3.679137 2.600149 1.440411 3.730760 2.520060 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6.473399 5.297437 3.860239 1.783640 1.784144 0.000000 7.834643 5.266068 3.433567 4.809737 3.879913 5.717179 2.170257 3.447034 5.563541 7.214057 1.095480 2.178749 5.428948 6.765755 7.112336 6.371390 8.514694 7.233815 9.177634 8.612564 6.012715 2.487635 4.355718 6.645440 7.642402 7.647344 7.762846 0.000000 9.245795 4.694890 3.940021 5.371440 3.406799 5.692895 3.454616 2.172058 6.569937 7.126575 2.183167 1.095365 6.922487 8.383119 9.049472 8.538989 10.464054 9.548439 11.302020 10.891942 5.057886 4.344363 2.516330 7.512709 7.719221 7.708434 7.325017 2.498970 0.000000 3.367966 5.028775 3.078416 2.857527 4.511409 4.259497 2.850953 5.475724 2.154630 5.223402 4.175372 5.316715 1.091451 2.222413 2.773782 2.674395 4.179159 4.030672 5.152812 5.097462 6.043005 2.068297 6.530876 3.081778 5.264710 5.283386 6.241410 4.548327 6.300513 0.000000 4.101444 6.980620 4.901156 4.848989 6.328469 6.248522 4.264048 7.104748 4.033803 7.159543 5.312923 6.649486 2.712045 2.839394 2.193050 1.094520 3.446422 2.162266 3.919747 3.431876 7.997463 3.212612 8.192823 4.778606 7.158809 7.101909 8.200963 5.293642 7.489230 2.005807 0.000000 2.408086 8.667587 7.395714 6.453353 8.697080 7.415719 7.513948 9.899662 5.023622 7.480092 8.858924 9.953464 4.122159 2.652982 2.158960 3.425127 1.095060 3.916173 2.190610 3.450131 9.549325 6.733693 10.869972 4.791420 7.046872 7.143860 8.557162 9.174362 10.967449 4.687675 4.337784 0.000000 5.845852 9.445298 7.308600 7.329434 8.716707 8.728236 6.485309 9.359043 6.455783 9.595848 7.294865 8.702906 5.092071 4.759363 3.451471 2.175634 3.917268 1.095793 3.440956 2.179071 10.462996 5.395760 10.453572 7.087870 9.531490 9.484669 10.653833 6.982997 9.397521 4.477687 2.482027 5.011903 0.000000 4.845188 10.791745 9.205323 8.514039 10.599702 9.638158 8.994141 11.659733 7.153006 9.878363 10.201664 11.460243 5.996675 4.682080 3.452153 3.921250 2.173903 3.440554 1.095769 2.181192 11.732550 8.036758 12.698313 7.134598 9.488173 9.557067 10.972191 10.268669 12.380809 6.193879 5.015504 2.529421 4.347644 0.000000 6.138918 11.108079 9.164245 8.857074 10.601314 10.168963 8.577012 11.426744 7.703246 10.751448 9.553821 10.930888 6.355281 5.452124 3.942992 3.443028 3.440672 2.180676 2.183885 1.095968 12.110766 7.507454 12.514708 8.032448 10.516104 10.524267 11.851805 9.357599 11.708248 6.110790 4.333251 4.360877 2.511432 2.515428 0.000000 0.6608866 0.1545385 0.1254468 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 58435 LenC2= 9599 LenP2D= 30828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 225 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -823.447883544774 -823.558496981588 -0.110613436814 -823.620820607252 -0.062323625663 -821.265548882613 2.355271724639 -823.570712357141 -2.305163474528 -823.759966849132 -0.189254491991 -823.782457308412 -0.022490459280 -823.788103257240 -0.005645948829 -823.789145194800 -0.001041937559 -823.789258044792 -0.000112849993 -823.789259817610 -0.000001772817 -823.789147226227 0.000112591382 -823.789147600032 -0.000000373805 -823.789147590417 0.000000009615 -823.789147893775 -0.000000303358 -823.789147911951 -0.000000018175 -823.789147914390 -0.000000002439 -823.789147914556 -0.000000000166 -823.789147914562 -0.000000000006 -823.789147914600 -0.000000000038 -823.789147915 20 8.204548920060e+02 -4.599860942593e+03 1.613828690685e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95758890e+00 -3.41584828e-01 -1.43721446e-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 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 0.014950434 0.079541391 0.006476753 0.026573742 -0.012153514 0.001788678 -0.009658930 0.004428911 -0.000821223 0.003816803 -0.001525279 0.000948830 -0.001612205 0.005769420 -0.000701138 -0.014300894 -0.006079023 0.000470577 0.013247421 0.006596543 -0.000396630 -0.004794483 0.016069701 -0.001691857 -0.028043147 0.017490125 -0.001676919 0.004759930 0.015628469 -0.001277442 -0.004635716 -0.014511455 0.001330461 0.003375823 -0.016521717 0.001668568 0.020999251 -0.014119753 -0.000698807 -0.011723262 -0.066667594 -0.004552942 -0.008142971 0.006262106 0.002419925 -0.006377768 -0.005261130 -0.003266216 0.004385379 0.007474736 0.004942626 -0.000612229 -0.007497321 -0.006765259 0.006820332 0.003684788 0.005918671 0.008329549 -0.007706967 -0.001021818 -0.012818809 0.006730328 -0.000950936 -0.002720487 -0.005741591 0.000774965 -0.007559433 -0.000408734 -0.000128555 0.004755266 -0.002274182 0.000081528 0.000606885 0.001045994 0.000507225 0.000691184 0.000995155 -0.000919466 -0.004296510 -0.001308287 0.000039938 0.002140596 -0.003990844 0.000478413 -0.002834789 -0.003444822 0.000278811 0.001493809 0.002330724 -0.001211350 -0.003440204 -0.000395187 -0.002208065 -0.001079468 0.002171981 0.000907396 0.000075744 -0.003926690 -0.003397237 0.003994434 0.000464149 0.002917437 0.003634722 -0.003150433 -0.000264944 0.079541391 0.012579884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -823.803525821144 -823.803682017249 -0.000156196105 -823.803682344852 -0.000000327603 -823.803709340818 -0.000026995966 -823.803708118778 0.000001222040 -823.803709827984 -0.000001709207 -823.803709795803 0.000000032181 -823.803709857011 -0.000000061208 -823.803709858649 -0.000000001638 -823.803709859059 -0.000000000410 -823.803709859108 -0.000000000049 -823.803709859154 -0.000000000046 -823.803709859 12 8.195640736259e+02 -4.557237032893e+03 1.593053634820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 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 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 -18.724987 -14.062031 -9.966674 -9.964136 -9.950381 -9.918934 -9.917130 -9.916524 -9.913952 -9.913392 -9.910891 -9.910602 -9.910273 -9.909646 -9.909463 -9.907558 -9.906621 -9.905176 -9.899833 -9.893995 -0.917654 -0.917115 -0.775557 -0.774816 -0.747319 -0.705160 -0.697985 -0.681739 -0.674095 -0.672181 -0.637772 -0.599012 -0.565834 -0.555265 -0.542110 -0.539869 -0.507689 -0.494801 -0.470475 -0.461133 -0.443305 -0.426838 -0.420887 -0.410463 -0.402632 -0.394974 -0.394171 -0.389818 -0.375615 -0.371765 -0.368278 -0.365608 -0.355287 -0.349051 -0.346551 -0.328056 -0.318742 -0.310960 -0.306982 -0.303577 -0.299941 -0.289499 -0.280255 -0.231214 -0.226891 -0.220880 -0.211797 -0.184919 -0.181711 -0.096187 -0.055015 -0.039514 -0.032655 -0.020334 0.025833 0.038842 0.062403 0.066434 0.083108 0.098520 0.105011 0.114280 0.115829 0.121906 0.124519 0.129692 0.133260 0.137066 0.141544 0.150818 0.164869 0.169581 0.170389 0.183787 0.188338 0.192244 0.205797 0.208907 0.215745 0.219377 0.233065 0.233766 0.237390 0.247445 0.253669 0.257339 0.264221 0.271417 0.273020 0.281314 0.283983 0.290103 0.293787 0.305887 0.313273 0.317907 0.318661 0.331030 0.336233 0.338457 0.343072 0.348556 0.354379 0.355775 0.363781 0.365979 0.368667 0.382023 0.383445 0.385313 0.391075 0.392350 0.397235 0.399820 0.408151 0.410642 0.413483 0.418825 0.425515 0.432008 0.442438 0.446230 0.461907 0.464204 0.469015 0.479294 0.488447 0.502046 0.509942 0.519861 0.533844 0.543919 0.565710 0.570308 0.573883 0.588129 0.596394 0.605435 0.613586 0.620286 0.629690 0.636551 0.663820 0.669843 0.679818 0.693304 0.724235 0.732054 0.781352 0.791732 0.806309 0.811475 0.829203 0.844646 0.858758 0.896033 0.898269 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2 N 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 H 1S 2S 22 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|22 H 1S|2S|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 1.13252 0.85919 0.97203 0.86959 1.33173 1.04630 0.98866 0.47007 0.22706 0.37294 1.15914 0.83110 0.82745 0.73982 0.99348 0.98360 1.14299 0.16870 0.15805 0.46347 1.17430 0.81380 0.74849 0.46479 0.89117 0.92529 0.80585 -0.10611 -0.09735 0.22042 1.17424 0.81387 0.73965 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0.13103 0.06889 0.24015 1.17440 0.81400 0.75501 0.56073 0.91149 0.96037 0.73184 0.03433 0.19599 0.21891 1.17441 0.81410 0.75323 0.53073 0.91099 0.93487 0.76045 -0.03386 0.16148 0.24570 1.17441 0.81412 0.75422 0.53439 0.93824 0.91256 0.75494 0.12476 -0.01516 0.24408 1.17444 0.81413 0.75814 0.53113 0.93155 0.91827 0.74469 0.10248 0.02097 0.23677 0.49258 0.19890 0.51856 0.26198 0.51466 0.25289 0.51017 0.23117 0.50484 0.23349 0.50477 0.23394 0.50962 0.27187 0.51595 0.25980 0.51570 0.25835 0.52112 0.27741 0.51896 0.26464 0.50949 0.21082 0.51616 0.25803 0.51591 0.25536 0.51582 0.25508 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 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 -0.270106 -0.467795 0.159365 0.206482 0.204379 0.206004 -0.347437 -0.369521 -0.263852 -0.786366 -0.275663 -0.215509 -0.324121 0.088746 0.289037 -0.347285 -0.357086 -0.252116 -0.236559 -0.232561 0.308520 0.219465 0.232441 0.258656 0.261670 0.261290 0.218509 0.224252 0.225954 0.201470 0.216397 0.279698 0.225809 0.228733 0.229098 0.00000 -1.93506266e+00 -3.32356384e-01 -5.92738298e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9184 -0.8448 -0.1507 4.9927 -83.0322 -105.8690 -124.8415 -19.2682 -0.6145 1.0017 21.5487 -1.2881 -20.2606 -19.2682 -0.6145 1.0017 -62.2324 -22.5979 -27.7787 -43.8309 18.7770 -3.3897 1.8535 10.0270 -11.0903 1.9129 -7139.8982 -2025.9922 -156.0812 -237.7790 41.4277 -124.2100 -30.6716 31.3342 -38.7695 -1598.3806 -1658.0639 -412.5957 17.6383 -5.5203 -11.6285 0 -823.8037099 3.902E-9 2.59E-5 16.0209084,-0.9576382,-15.0632701,-14.3254556,-0.4568296,0.7447638 C01 [X(C18H15N1O1)] -1.9350627 -0.3323564 -0.0592738 @ 0.000011842 0.000096236 0.000022269 -0.000030283 0.000035628 -0.000035762 -0.000000845 -0.000037005 -0.000003231 0.000005108 0.000051195 -0.000004377 -0.000024421 -0.000016211 0.000024964 0.000028078 -0.000023896 0.000021276 0.000000238 0.000010909 -0.000008048 0.000004227 0.000008089 0.000004808 -0.000026587 -0.000018746 -0.000004665 -0.000016305 -0.000001859 0.000004375 -0.000022451 -0.000006865 -0.000002505 0.000028979 0.000000479 0.000000097 0.000042874 0.000042635 0.000024597 -0.000000575 -0.000157606 -0.000051780 -0.000017799 0.000056685 -0.000017646 0.000031654 -0.000030551 0.000022179 -0.000005448 -0.000008599 0.000020016 -0.000051425 -0.000004606 0.000003364 0.000003131 -0.000031326 -0.000013086 0.000020040 0.000033674 0.000004678 0.000017671 -0.000007618 0.000002638 -0.000023588 -0.000002333 -0.000002780 0.000008618 -0.000008768 -0.000003743 0.000016947 -0.000001188 -0.000005589 0.000007190 -0.000002211 -0.000007176 -0.000001585 -0.000002476 -0.000005932 0.000016216 0.000004440 0.000003699 -0.000004484 0.000004157 0.000002930 -0.000004264 0.000007287 0.000000607 0.000001243 0.000012917 0.000017315 -0.000000291 -0.000000849 -0.000008647 -0.000002834 -0.000004015 -0.000002596 0.000002663 0.000004389 -0.000002889 -0.000007026 -0.000000222 -0.000001504 -0.000006506 -0.000001771 0.000002141 246.19869999999986 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000273786 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C18H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3946.inp" -scrdir="/scratch/" chk=000273786-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 000273786 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000151 0.000027 0.088005 0.026350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.619642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.8156530542 230 540 230 69 69 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 35 35 35 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 0 246.19869999999986 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.381782 0.000000 5.421837 2.288539 0.000000 4.267773 2.285497 1.466723 0.000000 6.590370 1.406527 1.437414 2.336772 0.000000 5.076777 1.390797 2.313345 1.418910 2.295160 0.000000 5.878063 3.617757 1.418945 2.664280 2.448903 3.721008 0.000000 7.890299 2.546475 2.504765 3.692809 1.408563 3.670497 2.878901 0.000000 2.833750 3.657325 2.650904 1.441698 3.756981 2.502177 3.421295 5.071438 0.000000 5.074447 2.523842 3.793352 2.645538 3.721732 1.502798 5.180544 5.032898 3.144983 0.000000 7.286224 4.171731 2.441443 3.877168 2.784546 4.674531 1.410715 2.463881 4.800965 6.176643 0.000000 8.175477 3.764917 2.844854 4.278035 2.407448 4.659292 2.470766 1.410874 5.478943 6.120357 1.423241 0.000000 2.407102 4.831952 3.282636 2.547213 4.626785 3.814618 3.502246 5.785136 1.378301 4.518073 4.901551 5.877402 0.000000 1.281228 6.123108 4.748388 3.861185 6.059770 4.959424 4.943247 7.253081 2.472888 5.330112 6.325262 7.347062 1.477523 0.000000 2.411020 7.411128 5.757832 5.125765 7.154944 6.341635 5.615080 8.218623 3.841434 6.819509 6.893761 8.085038 2.580863 1.510831 0.000000 3.720607 7.680974 5.730696 5.453495 7.166837 6.803310 5.242958 8.042392 4.409179 7.537321 6.357320 7.670050 3.033039 2.587359 1.421602 0.000000 2.799311 8.623621 7.105550 6.350332 8.477079 7.464772 7.025427 9.587573 4.979983 7.742526 8.309592 9.494044 3.854260 2.508346 1.421853 2.445234 0.000000 4.870699 9.055176 7.037463 6.848524 8.471247 8.209239 6.405204 9.259497 5.820708 8.945697 7.387303 8.757861 4.444302 3.871947 2.461355 1.412179 2.821485 0.000000 4.206973 9.865296 8.194492 7.580211 9.603487 8.762981 7.929732 10.627742 6.262247 9.116629 9.121058 10.391664 5.039234 3.818147 2.461599 2.825482 1.408410 2.446858 0.000000 5.069995 10.062013 8.169470 7.799287 9.605464 9.095398 7.666025 10.485280 6.620375 9.657696 8.718008 10.066397 5.281681 4.356305 2.847025 2.450059 2.446954 1.413895 1.416280 0.000000 7.217162 1.018680 3.272541 3.263895 2.159780 2.140462 4.543114 2.900250 4.580440 2.787776 4.921805 4.268119 5.807621 7.053283 8.379683 8.688870 9.560101 10.067574 10.826188 11.059181 0.000000 5.356209 4.483196 2.194775 3.021427 3.455198 4.306837 1.093129 3.971677 3.307454 5.662880 2.168795 3.453719 2.955329 4.279448 4.731578 4.220464 6.146852 5.334968 6.958870 6.618529 5.459330 0.000000 8.783120 2.884342 3.499565 4.524732 2.192813 4.204321 3.974586 1.095686 5.949739 5.394261 3.461480 2.186978 6.773842 8.226454 9.252068 9.120654 10.605011 10.349308 11.676936 11.565796 2.846897 5.067341 0.000000 2.406115 4.039245 3.573702 2.168625 4.469611 2.692493 4.488878 5.851156 1.101082 2.757562 5.845438 6.417347 2.089762 2.585846 4.089983 4.948134 4.988167 6.330080 6.359084 6.936573 4.827885 4.407727 6.628748 0.000000 4.694818 3.265876 4.251064 2.995367 4.354644 2.164200 5.567145 5.681831 3.165673 1.104752 6.644192 6.696344 4.462428 5.091430 6.587851 7.425260 7.397286 8.813015 8.786380 9.423015 3.569829 5.931712 6.092037 2.581517 0.000000 4.760676 3.249293 4.256199 3.011443 4.344598 2.164949 5.576559 5.667229 3.198988 1.104990 6.646254 6.688219 4.490405 5.131347 6.613154 7.404236 7.458318 8.791711 8.834987 9.434475 3.543024 5.950266 6.070272 2.634945 1.777107 0.000000 6.154426 2.637565 4.439656 3.523126 4.014278 2.167046 5.858085 5.161645 4.213172 1.104197 6.686534 6.400861 5.591074 6.434014 7.922212 8.617414 8.841969 10.027978 10.218858 10.758631 2.472187 6.473399 5.297437 3.860239 1.783639 1.784144 0.000000 7.834643 5.266069 3.433567 4.809738 3.879913 5.717179 2.170258 3.447035 5.563541 7.214057 1.095480 2.178749 5.428949 6.765755 7.112337 6.371391 8.514694 7.233815 9.177634 8.612565 6.012715 2.487636 4.355718 6.645441 7.642402 7.647344 7.762846 0.000000 9.245794 4.694891 3.940021 5.371440 3.406799 5.692895 3.454616 2.172057 6.569936 7.126575 2.183167 1.095365 6.922487 8.383119 9.049472 8.538990 10.464054 9.548439 11.302020 10.891942 5.057886 4.344363 2.516330 7.512709 7.719220 7.708434 7.325017 2.498970 0.000000 3.367965 5.028775 3.078416 2.857527 4.511409 4.259497 2.850953 5.475724 2.154629 5.223402 4.175373 5.316715 1.091451 2.222413 2.773782 2.674395 4.179158 4.030671 5.152812 5.097462 6.043005 2.068297 6.530876 3.081779 5.264710 5.283386 6.241410 4.548328 6.300514 0.000000 4.101444 6.980621 4.901156 4.848989 6.328469 6.248522 4.264048 7.104748 4.033803 7.159543 5.312923 6.649485 2.712046 2.839394 2.193050 1.094520 3.446422 2.162265 3.919747 3.431876 7.997463 3.212612 8.192823 4.778607 7.158809 7.101909 8.200963 5.293643 7.489230 2.005807 0.000000 2.408086 8.667586 7.395713 6.453352 8.697079 7.415719 7.513947 9.899662 5.023622 7.480092 8.858924 9.953463 4.122159 2.652982 2.158960 3.425126 1.095060 3.916173 2.190609 3.450131 9.549324 6.733692 10.869971 4.791420 7.046872 7.143859 8.557162 9.174362 10.967448 4.687674 4.337784 0.000000 5.845852 9.445298 7.308600 7.329434 8.716706 8.728236 6.485309 9.359043 6.455783 9.595848 7.294865 8.702906 5.092072 4.759363 3.451471 2.175635 3.917268 1.095792 3.440956 2.179071 10.462995 5.395759 10.453572 7.087870 9.531490 9.484668 10.653832 6.982997 9.397521 4.477687 2.482026 5.011903 0.000000 4.845189 10.791745 9.205322 8.514038 10.599702 9.638158 8.994141 11.659733 7.153006 9.878363 10.201665 11.460243 5.996675 4.682080 3.452153 3.921250 2.173903 3.440555 1.095769 2.181192 11.732550 8.036757 12.698313 7.134598 9.488173 9.557067 10.972190 10.268669 12.380809 6.193879 5.015505 2.529421 4.347644 0.000000 6.138918 11.108079 9.164245 8.857074 10.601313 10.168964 8.577013 11.426745 7.703247 10.751449 9.553822 10.930888 6.355282 5.452124 3.942992 3.443028 3.440672 2.180677 2.183886 1.095968 12.110766 7.507454 12.514708 8.032448 10.516104 10.524267 11.851805 9.357600 11.708249 6.110791 4.333252 4.360877 2.511432 2.515428 0.000000 C18H15NO 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 0 246.19869999999986 AuxInfo=1/0/N:10,20,18,19,11,12,16,17,7,8,9,13,6,15,4,3,5,14,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1/rA:35O1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;s2s3;s2s4;s3;s5;s4;s6;s7;s8s11;s9;s1s13;s14;s15;s15;s16;s17;s18s19;s2;s7;s8;s9;s10;s10;s10;s11;s12;s13;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6608866 0.1545385 0.1254468 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= 11325 NPrTT= 58435 LenC2= 9599 LenP2D= 30828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 6.07D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -823.476720677358 -823.475607812758 0.001112864600 -823.101874906440 0.373732906318 -823.654631862497 -0.552756956057 -823.685031951248 -0.030400088751 -823.780334439948 -0.095302488699 -823.798300741624 -0.017966301676 -823.803157500953 -0.004856759329 -823.803544587967 -0.000387087014 -823.803628658071 -0.000084070104 -823.803655493445 -0.000026835374 -823.803708493724 -0.000053000279 -823.803706494266 0.000001999458 -823.803709034866 -0.000002540600 -823.803709002545 0.000000032321 -823.803709087751 -0.000000085206 -823.803709092655 -0.000000004904 -823.803709092851 -0.000000000196 -823.803709092905 -0.000000000055 -823.803709092918 -0.000000000013 -823.803709093 20 8.195640670728e+02 -4.557237097363e+03 1.593053668143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036447. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 1.40D+03 3.03D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 3.50D+02 4.60D+00. 105 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 1.36D+00 1.07D-01. 105 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 5.87D-04 2.46D-03. 76 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.12D-07 2.33D-05. 14 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 7.91D-12 3.75D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 2.13D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 512 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.463 -0.144 246.379 2.593 -1.996 83.741 746.448 15.432 535.832 9.210 -6.872 127.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2600.600S 2018-03-12T23:49:44.000+01:00 -18.72499 -14.06203 -9.96667 -9.96414 -9.95038 -9.91893 -9.91713 -9.91652 -9.91395 -9.91339 -9.91089 -9.91060 -9.91027 -9.90965 -9.90946 -9.90756 -9.90662 -9.90518 -9.89983 -9.89400 -0.91765 -0.91711 -0.77556 -0.77482 -0.74732 -0.70516 -0.69799 -0.68174 -0.67409 -0.67218 -0.63777 -0.59901 -0.56583 -0.55527 -0.54211 -0.53987 -0.50769 -0.49480 -0.47048 -0.46113 -0.44331 -0.42684 -0.42089 -0.41046 -0.40263 -0.39497 -0.39417 -0.38982 -0.37562 -0.37176 -0.36828 -0.36561 -0.35529 -0.34905 -0.34655 -0.32806 -0.31874 -0.31096 -0.30698 -0.30358 -0.29994 -0.28950 -0.28026 -0.23121 -0.22689 -0.22088 -0.21180 -0.18492 -0.18171 -0.09619 -0.05502 -0.03951 -0.03266 -0.02033 0.02583 0.03884 0.06240 0.06643 0.08311 0.09852 0.10501 0.11428 0.11583 0.12190 0.12452 0.12969 0.13326 0.13707 0.14154 0.15082 0.16487 0.16958 0.17039 0.18378 0.18834 0.19224 0.20579 0.20891 0.21575 0.21938 0.23306 0.23376 0.23739 0.24744 0.25367 0.25734 0.26422 0.27142 0.27303 0.28131 0.28398 0.29010 0.29379 0.30589 0.31327 0.31791 0.31866 0.33103 0.33623 0.33846 0.34307 0.34855 0.35438 0.35578 0.36378 0.36598 0.36866 0.38203 0.38344 0.38531 0.39106 0.39235 0.39723 0.39982 0.40815 0.41064 0.41348 0.41882 0.42552 0.43201 0.44244 0.44623 0.46191 0.46420 0.46902 0.47929 0.48843 0.50204 0.50994 0.51987 0.53384 0.54392 0.56571 0.57030 0.57389 0.58813 0.59640 0.60543 0.61358 0.62029 0.62969 0.63655 0.66382 0.66985 0.67981 0.69330 0.72423 0.73205 0.78135 0.79172 0.80631 0.81148 0.82921 0.84465 0.85876 0.89603 0.89827 0.91596 0.92760 0.93235 0.95325 0.96094 0.97156 0.99315 1.00259 1.03470 1.05036 1.05296 1.06779 1.08959 1.09847 1.10079 1.11858 1.13152 1.13960 1.15462 1.17362 1.19184 1.20151 1.22307 1.24771 1.30694 1.31218 1.32260 1.42439 1.43902 1.44281 1.48482 1.59140 1.69292 22.27522 22.40262 22.48562 22.50750 22.55452 22.55958 22.56531 22.58147 22.60993 22.62112 22.67092 22.67541 22.68562 22.70667 22.73708 22.78150 22.79007 22.80706 31.48849 41.57368 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 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 -0.270113 -0.467796 0.159358 0.206484 0.204385 0.206006 -0.347436 -0.369524 -0.263852 -0.786367 -0.275659 -0.215509 -0.324110 0.088761 0.289052 -0.347301 -0.357098 -0.252115 -0.236551 -0.232573 0.308520 0.219463 0.232442 0.258658 0.261668 0.261292 0.218510 0.224250 0.225954 0.201458 0.216393 0.279702 0.225811 0.228732 0.229104 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 O N C C C C C C C C C C C C C C C C C C -0.270113 -0.159276 0.159358 0.206484 0.204385 0.206006 -0.127973 -0.137083 -0.005194 -0.044896 -0.051409 0.010445 -0.122652 0.088761 0.289052 -0.130909 -0.077396 -0.026304 -0.007819 -0.003469 0.00000 1.93451780e+00 -3.35868706e-01 5.82175798e-02 3.90462553e+02 -1.43892320e-01 2.46378884e+02 2.59337572e+00 -1.99609663e+00 8.37410351e+01 -40.6040 -6.7069 -0.0006 -0.0004 -0.0003 1.7751 6.6809 15.3931 28.2745 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -40.5829 14.9409 28.2605 43.1620 73.5678 105.3690 137.9053 144.1421 184.0986 188.9626 220.1388 279.1450 282.2485 301.2731 381.1178 387.6278 401.3885 435.0680 442.8815 464.3993 484.0344 565.6184 566.3002 569.5942 578.3779 614.2300 647.3978 650.5476 659.4201 689.7043 698.3440 732.3149 749.5901 765.7124 793.8762 828.4640 845.8022 853.2590 864.2161 868.8974 932.5341 939.3958 955.3936 974.0734 986.4852 989.4699 1002.2013 1003.1176 1010.2176 1015.6333 1028.1046 1035.6696 1042.9776 1084.8385 1099.2840 1147.9972 1170.6094 1176.3921 1187.4417 1220.2936 1237.0337 1248.9865 1291.4477 1302.2730 1317.9034 1340.6384 1362.0976 1384.8225 1403.1874 1414.0999 1431.5500 1441.8435 1460.1307 1466.8098 1478.9560 1480.8896 1488.0956 1509.6095 1536.1216 1587.0912 1588.8285 1607.8693 1631.9137 1634.1753 2986.2557 3069.1502 3082.6019 3086.6602 3124.5492 3128.7976 3134.9539 3139.4784 3148.1453 3157.1183 3158.0581 3166.9750 3171.9314 3186.0834 3593.5570 1.0544 3.8626 4.7049 5.1985 5.6233 3.5589 3.6149 5.1511 5.0053 4.3206 2.9324 5.6888 3.6446 4.0507 3.4799 6.1612 2.8209 2.9491 3.8588 5.1221 5.4442 4.6473 4.9171 1.1777 3.4684 6.4211 6.3136 3.5616 5.6391 3.9073 1.5757 5.6062 1.3913 3.1991 2.1163 4.8652 1.6125 1.3220 5.2275 1.7590 1.4026 1.4600 3.2082 1.3149 1.3981 5.6951 1.2592 1.9352 1.3390 2.8238 2.0594 1.4779 2.2512 1.6686 2.4449 1.6318 1.0697 1.2310 1.1334 1.9552 1.3924 2.5132 2.2231 1.4580 1.8495 1.5549 2.3607 9.0540 1.7608 2.0798 2.3263 2.7475 1.0440 3.5297 2.3517 2.1484 1.6764 7.6406 5.0133 6.2957 6.1684 6.0127 7.0716 6.0331 1.0371 1.0980 1.0958 1.0909 1.0847 1.0858 1.0882 1.0903 1.0926 1.0955 1.0953 1.1005 1.0977 1.0890 1.0805 0.0010 0.0005 0.0022 0.0057 0.0179 0.0233 0.0405 0.0631 0.0999 0.0909 0.0837 0.2612 0.1711 0.2166 0.2978 0.5454 0.2678 0.3289 0.4459 0.6509 0.7515 0.8760 0.9291 0.2251 0.6836 1.4273 1.5591 0.8881 1.4447 1.0951 0.4528 1.7714 0.4606 1.1051 0.7858 1.9674 0.6796 0.5671 2.3003 0.7824 0.7187 0.7591 1.7253 0.7351 0.8016 3.2851 0.7451 1.1473 0.8051 1.7161 1.2825 0.9340 1.4428 1.1570 1.7407 1.2671 0.8636 1.0037 0.9416 1.7154 1.2554 2.3099 2.1846 1.4568 1.8927 1.6465 2.5805 10.2301 2.0427 2.4504 2.8089 3.3653 1.3115 4.4744 3.0308 2.7760 2.1872 10.2590 6.9699 9.3433 9.1744 9.1584 11.0959 9.4927 5.4489 6.0937 6.1352 6.1236 6.2394 6.2626 6.3013 6.3313 6.3798 6.4336 6.4363 6.5031 6.5070 6.5134 8.2210 0.7135 0.8627 3.4734 0.8288 0.2905 0.0371 4.4005 0.9393 1.2068 0.1478 0.0259 11.4657 1.2505 1.1050 2.9842 0.1577 0.2383 5.4569 1.9704 2.5187 0.0986 11.1189 39.0659 80.9825 3.4324 0.6805 21.8352 1.2252 3.7567 1.9937 100.7699 10.5019 72.6345 0.7507 51.7831 6.3696 11.1883 1.4028 0.1425 10.4712 2.7462 1.2417 21.6301 0.3249 2.7283 0.5860 32.3203 57.1709 4.5800 28.3689 4.5036 3.0745 34.1784 12.5719 1.1053 7.3374 10.4235 6.4488 30.9328 123.0954 15.9904 25.5604 180.0417 245.4361 121.2972 65.6334 128.9053 3.2019 12.3225 35.2204 4.9452 4.9598 16.6485 87.8485 1.3857 9.6874 85.7373 285.9126 18.7827 61.2481 11.7535 47.3320 4.3222 568.1845 26.8438 7.6877 19.4480 3.5909 1.0858 0.9441 9.9739 12.0007 24.6061 5.8747 58.4083 32.0239 4.4714 19.1012 91.7144 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 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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