Gaussian 09 GINC-KIMIK2075 CBGUSER 000225328 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:22,20,21,14,15,16,17,18,19,9,10,11,12,8,13,3,4,5,6,2,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s9;s10;s11s14;s12s15;s13;s13;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4322.inp" -scrdir="/scratch/" chk=000225328.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 000225328 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 16 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 3 4 8 5 9 6 10 7 11 7 12 13 23 14 24 15 25 16 26 17 27 18 19 16 28 17 29 30 31 20 32 21 33 22 34 22 35 36 1.2138 1.484 1.4803 1.3464 1.4103 1.4022 1.4114 1.4018 1.4937 1.4 1.4925 1.4001 1.472 1.0978 1.3986 1.0887 1.3984 1.0907 1.3975 1.0938 1.3973 1.0936 1.4046 1.4045 1.3981 1.0903 1.3982 1.0903 1.0887 1.0885 1.3971 1.0882 1.3969 1.0897 1.3987 1.089 1.3988 1.0893 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 13 3 3 14 4 4 15 5 5 16 6 6 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 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 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 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 19 19 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 114.6777 120.3741 124.8158 118.7805 121.9428 119.2625 118.6928 122.1894 119.1178 120.1822 120.2932 119.5071 120.3257 120.3413 119.2987 122.4898 122.7015 114.7457 126.627 120.2536 113.102 120.0844 120.2052 119.7081 120.172 120.1093 119.7186 120.0344 119.2195 120.7461 120.0388 119.223 120.7379 119.5652 120.5665 119.834 120.4999 119.6422 119.8578 120.5148 119.5885 119.8964 119.7863 120.0192 120.1942 119.7451 120.0414 120.2128 119.8923 120.0617 120.0455 119.9032 119.8292 120.2673 120.2258 119.8231 119.9508 120.2255 119.7891 119.9854 119.9174 120.0471 120.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 8 8 19 19 8 8 18 18 9 9 28 28 10 10 29 29 13 13 32 32 13 13 33 33 18 18 34 34 19 19 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 9 5 9 6 10 6 10 13 23 13 23 7 11 7 11 14 24 14 24 7 12 7 12 15 25 15 25 1 6 1 6 16 26 16 26 1 5 1 5 17 27 17 27 18 19 18 19 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 21 33 21 33 11 30 11 30 12 31 12 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 36 -32.7832 148.6008 143.2328 -35.3832 32.7552 -147.1553 -143.0579 37.0316 -175.0881 3.2848 0.5017 178.8746 5.2226 -176.306 -176.1236 2.3478 177.2498 -3.2945 -1.3597 178.0959 -5.2295 176.9162 174.6838 -3.1705 -177.9906 1.9264 2.0992 -177.9838 -160.626 22.1901 20.8905 -156.2934 -1.6563 178.3864 176.8254 -3.1318 160.6003 -22.2224 -21.5231 155.6542 2.0234 -178.1722 -175.8529 3.9516 -121.102 61.028 60.426 -117.4439 -0.3186 179.7976 -179.777 0.3393 0.1146 179.9294 -179.8027 0.0121 -0.0376 -179.8425 179.9191 0.1142 0.2184 179.9021 -179.5831 0.1006 -178.285 1.9821 -0.3993 179.8678 177.929 -2.2509 0.0647 179.8848 1.0282 -179.1673 -179.0883 0.7162 -1.292 179.0248 178.8938 -0.7894 0.4532 -179.7247 -179.8138 0.0082 0.2178 -179.8416 -179.6015 0.3391 -0.1713 179.7361 -179.9932 -0.0857 -0.1656 179.9269 179.8939 -0.0135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11471 LenP2D= 37434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.74D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.00697 0.01194 0.01579 0.01670 0.01701 0.01788 0.01793 0.01885 0.01949 0.02023 0.02056 0.02069 0.02076 0.02087 0.02099 0.02103 0.02103 0.02105 0.02105 0.02110 0.02111 0.02112 0.02114 0.02114 0.02117 0.02118 0.02119 0.02126 0.02138 0.02325 0.03432 0.04545 0.15480 0.15689 0.15930 0.15990 0.15995 0.15998 0.15998 0.15999 0.16000 0.16001 0.16002 0.16014 0.16033 0.16123 0.20581 0.21966 0.21994 0.21999 0.22088 0.22595 0.22634 0.23164 0.23365 0.23688 0.23911 0.24249 0.24615 0.24916 0.25949 0.31362 0.31542 0.32575 0.33883 0.34378 0.34407 0.34594 0.34777 0.34780 0.34843 0.34879 0.34907 0.34938 0.34969 0.34990 0.35007 0.35019 0.35315 0.36521 0.38489 0.41084 0.41155 0.41442 0.41636 0.42256 0.43486 0.44394 0.44936 0.45251 0.45340 0.45500 0.45690 0.45763 0.45827 0.45965 0.46008 0.48782 0.49861 0.60276 0.77103 RFO step: Lambda=-1.33950594D-07. 1 2 3 0.00168540 0.00000183 0.00000000 0.00000086 0.00000019 0.00000019 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 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 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 2.40941 2.82220 2.81058 2.61613 2.70347 2.69115 2.70227 2.69019 2.81947 2.68339 2.81877 2.68286 2.79207 2.07600 2.65932 2.06887 2.65940 2.06539 2.65355 2.06878 2.65501 2.06877 2.69475 2.69596 2.68143 2.07060 2.68220 2.07047 2.06917 2.06958 2.66566 2.07343 2.66263 2.06733 2.67251 2.07039 2.67645 2.07061 2.07032 2.02592 2.07130 2.18500 2.08483 2.14259 2.05495 2.09089 2.13343 2.05795 2.11453 2.10512 2.06325 2.11222 2.10471 2.06453 2.12556 2.12533 2.02979 2.30421 2.01967 1.95574 2.11642 2.09474 2.07156 2.11305 2.08535 2.08472 2.10618 2.05195 2.12501 2.10330 2.05407 2.12558 2.06524 2.15469 2.05891 2.10210 2.08718 2.09387 2.10225 2.08654 2.09438 2.08063 2.10343 2.09899 2.08234 2.10201 2.09849 2.11571 2.07905 2.08835 2.10762 2.08699 2.08835 2.09517 2.09139 2.09657 2.10361 2.08619 2.09333 2.08457 2.09952 2.09898 -0.43775 2.74813 2.65910 -0.43821 0.43036 -2.66429 -2.66319 0.52535 -2.90237 0.13992 0.19003 -3.05087 0.11436 -3.05353 -3.06930 0.04598 3.07168 -0.10293 -0.02634 3.08223 -0.09860 3.10741 2.99806 -0.07912 -3.13153 0.02246 0.05616 -3.07303 -2.99567 0.22071 0.17161 -2.89519 -0.02991 3.12113 3.08613 -0.04601 2.98706 -0.22931 -0.21750 2.84931 0.04280 -3.12174 -3.03611 0.08253 -2.66096 0.58285 0.57716 -2.46222 -0.00990 3.12353 -3.11890 0.01453 0.00363 -3.13143 3.13283 -0.00223 -0.00719 -3.13145 3.12455 0.00030 0.01854 3.13206 -3.09914 0.01438 -3.08877 0.06566 -0.04372 3.11071 3.06836 -0.05041 0.02863 -3.09013 0.02702 -3.13186 -3.10637 0.01793 -0.04179 3.12782 3.09324 -0.02033 0.02771 -3.12502 -3.12678 0.00367 0.00229 -3.12800 3.12103 -0.00925 0.00432 3.12952 -3.12610 -0.00090 -0.01918 3.13881 3.11106 -0.01414 0.00017 0.00004 -0.00001 0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00007 -0.00001 -0.00005 0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00006 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00000 0.00000 -0.00019 0.00016 0.00004 -0.00023 -0.00002 0.00024 0.00000 -0.00007 0.00008 -0.00007 -0.00014 0.00019 0.00049 -0.00027 -0.00014 -0.00002 -0.00003 0.00005 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00007 0.00006 -0.00028 0.00038 -0.00009 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00003 -0.00006 0.00002 0.00002 -0.00005 0.00003 0.00004 -0.00006 0.00002 0.00004 0.00009 -0.00014 0.00001 0.00000 -0.00001 0.00002 -0.00010 0.00008 -0.00003 -0.00002 0.00005 -0.00093 -0.00121 -0.00105 -0.00133 0.00082 0.00055 0.00097 0.00070 -0.00126 -0.00016 -0.00141 -0.00031 0.00054 0.00030 0.00080 0.00056 -0.00036 -0.00054 -0.00063 -0.00081 -0.00040 -0.00048 -0.00014 -0.00022 0.00046 0.00012 0.00020 -0.00014 -0.00029 -0.00003 -0.00005 0.00020 -0.00010 -0.00004 -0.00034 -0.00028 0.00019 -0.00006 0.00027 0.00001 0.00014 0.00018 0.00006 0.00010 -0.00037 -0.00050 -0.00143 -0.00156 0.00024 0.00025 0.00041 0.00043 -0.00010 -0.00014 0.00024 0.00019 -0.00031 -0.00016 -0.00037 -0.00022 -0.00003 0.00006 -0.00008 0.00001 -0.00022 -0.00028 -0.00006 -0.00012 0.00014 0.00029 0.00002 0.00016 0.00025 0.00010 0.00023 0.00008 0.00001 -0.00008 0.00006 -0.00003 0.00007 0.00000 0.00013 0.00006 0.00002 0.00010 -0.00012 -0.00005 -0.00003 0.00006 0.00004 0.00013 -0.00001 -0.00010 -0.00009 -0.00018 2.40975 2.82228 2.81049 2.61620 2.70349 2.69118 2.70231 2.69011 2.81919 2.68336 2.81857 2.68287 2.79188 2.07596 2.65929 2.06885 2.65939 2.06539 2.65351 2.06877 2.65499 2.06876 2.69487 2.69588 2.68138 2.07059 2.68214 2.07046 2.06915 2.06956 2.66556 2.07340 2.66268 2.06730 2.67254 2.07037 2.67635 2.07059 2.07029 2.02578 2.07112 2.18532 2.08485 2.14259 2.05495 2.09070 2.13358 2.05800 2.11430 2.10510 2.06349 2.11222 2.10463 2.06460 2.12550 2.12519 2.02998 2.30470 2.01940 1.95560 2.11640 2.09471 2.07161 2.11305 2.08538 2.08470 2.10617 2.05194 2.12503 2.10332 2.05400 2.12564 2.06496 2.15508 2.05882 2.10210 2.08718 2.09387 2.10223 2.08649 2.09444 2.08066 2.10338 2.09902 2.08237 2.10196 2.09852 2.11575 2.07899 2.08838 2.10766 2.08708 2.08821 2.09519 2.09139 2.09656 2.10363 2.08609 2.09341 2.08454 2.09950 2.09903 -0.43867 2.74693 2.65804 -0.43954 0.43118 -2.66374 -2.66222 0.52605 -2.90363 0.13976 0.18863 -3.05117 0.11490 -3.05323 -3.06850 0.04655 3.07132 -0.10347 -0.02697 3.08142 -0.09899 3.10693 2.99793 -0.07933 -3.13107 0.02259 0.05636 -3.07317 -2.99596 0.22067 0.17156 -2.89499 -0.03001 3.12109 3.08580 -0.04629 2.98725 -0.22937 -0.21724 2.84933 0.04294 -3.12156 -3.03605 0.08264 -2.66132 0.58235 0.57573 -2.46378 -0.00966 3.12378 -3.11848 0.01496 0.00353 -3.13157 3.13307 -0.00204 -0.00750 -3.13161 3.12418 0.00007 0.01851 3.13211 -3.09921 0.01439 -3.08899 0.06538 -0.04378 3.11059 3.06850 -0.05012 0.02865 -3.08997 0.02727 -3.13176 -3.10614 0.01801 -0.04178 3.12775 3.09329 -0.02037 0.02778 -3.12502 -3.12665 0.00373 0.00231 -3.12790 3.12091 -0.00930 0.00429 3.12957 -3.12606 -0.00078 -0.01919 3.13871 3.11097 -0.01432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000018 0.007126 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264369e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 7 3 4 8 5 9 6 10 7 11 7 12 13 23 14 24 15 25 16 26 17 27 18 19 16 28 17 29 30 31 20 32 21 33 22 34 22 35 36 1.275 1.4934 1.4873 1.3844 1.4306 1.4241 1.43 1.4236 1.492 1.42 1.4916 1.4197 1.4775 1.0986 1.4073 1.0948 1.4073 1.093 1.4042 1.0948 1.405 1.0947 1.426 1.4266 1.4189 1.0957 1.4194 1.0956 1.095 1.0952 1.4106 1.0972 1.409 1.094 1.4142 1.0956 1.4163 1.0957 1.0956 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 13 3 3 14 4 4 15 5 5 16 6 6 17 8 8 18 9 9 16 10 10 17 11 11 14 12 12 15 13 13 20 13 13 21 18 18 22 19 19 22 20 20 21 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 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 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 23 23 14 24 24 15 25 25 16 26 26 17 27 27 18 19 19 16 28 28 17 29 29 14 30 30 15 31 31 20 32 32 21 33 33 22 34 34 22 35 35 21 36 36 116.0767 118.6769 125.1911 119.4521 122.7614 117.74 119.7992 122.2363 117.9121 121.1534 120.6145 118.2155 121.0211 120.5907 118.2886 121.7858 121.7722 116.2984 132.0215 115.7186 112.0559 121.2622 120.0196 118.6918 121.0688 119.4818 119.4456 120.6754 117.568 121.7543 120.5103 117.6893 121.7868 118.3295 123.4548 117.9667 120.4417 119.5866 119.97 120.4499 119.55 119.9991 119.2111 120.5179 120.2635 119.3095 120.4362 120.2346 121.2212 119.1209 119.6538 120.7576 119.5758 119.6537 120.0446 119.8279 120.1244 120.528 119.5299 119.9389 119.4371 120.2934 120.2628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 2 2 23 23 3 3 24 24 4 4 25 25 5 5 26 26 6 6 27 27 8 8 19 19 8 8 18 18 9 9 28 28 10 10 29 29 13 13 32 32 13 13 33 33 18 18 34 34 19 19 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 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 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 9 5 9 6 10 6 10 13 23 13 23 7 11 7 11 14 24 14 24 7 12 7 12 15 25 15 25 1 6 1 6 16 26 16 26 1 5 1 5 17 27 17 27 18 19 18 19 16 28 16 28 17 29 17 29 14 30 14 30 15 31 15 31 20 32 20 32 21 33 21 33 11 30 11 30 12 31 12 31 22 34 22 34 22 35 22 35 21 36 21 36 20 36 20 -25.0809 157.4565 152.355 -25.1075 24.658 -152.6525 -152.5893 30.1002 -166.2937 8.0166 10.8881 -174.8017 6.5526 -174.9545 -175.8582 2.6346 175.9944 -5.8976 -1.5092 176.5988 -5.6492 178.0413 171.7764 -4.5331 -179.4232 1.2871 3.2179 -176.0718 -171.6394 12.6456 9.8326 -165.8824 -1.7139 178.8275 176.8224 -2.6362 171.1457 -13.1387 -12.4619 163.2537 2.4524 -178.8628 -173.9561 4.7287 -152.4617 33.3948 33.0686 -141.0748 -0.5671 178.9651 -178.6995 0.8326 0.2079 -179.4177 179.4978 -0.1278 -0.4118 -179.4186 179.0237 0.0169 1.0625 179.4536 -177.5674 0.8237 -176.9736 3.7619 -2.5049 178.2306 175.8039 -2.888 1.6406 -177.0513 1.5482 -179.4423 -177.9821 1.0273 -2.3946 179.211 177.2293 -1.1651 1.5879 -179.0504 -179.1515 0.2102 0.1311 -179.2211 178.822 -0.5301 0.2475 179.308 -179.1123 -0.0517 -1.0988 179.8403 178.2506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.22409999999985 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6.924193 2.683987 4.814850 4.910244 7.313169 7.378965 2.181789 6.094675 6.208235 7.242195 7.337420 1.097210 3.439837 2.173750 3.913717 3.438889 2.460418 3.987712 4.093687 8.324945 8.383877 6.362291 6.499441 8.221291 8.326961 0.000000 5.601695 3.039761 4.353735 2.825203 4.964715 3.702245 4.655032 2.795840 5.374600 2.766058 6.299098 4.306082 2.184669 6.623112 3.550682 7.024431 4.242863 3.439474 1.093983 3.920920 2.169642 3.440738 3.738120 5.421017 2.807299 6.908193 5.203820 7.460816 4.078244 8.079935 5.108675 4.348484 0.000000 9.964746 5.955189 7.110909 6.554843 8.393436 7.929398 8.770809 4.666897 7.218139 6.112132 9.534918 8.733390 3.459737 8.516964 7.130283 9.598054 8.387966 2.174298 3.922818 1.095602 3.439969 2.180748 4.727887 6.455872 5.170437 10.483031 9.777981 8.810133 7.108477 10.596300 9.223006 2.498413 5.016450 0.000000 7.987695 5.356516 6.733267 5.138965 7.447059 6.047151 7.110021 4.723034 7.592339 4.576863 8.770398 6.354744 3.453193 8.890878 5.000619 9.422771 5.882687 3.912067 2.169738 3.438379 1.095718 2.180728 5.490637 7.417163 4.233039 9.386780 7.238989 9.621092 5.007262 10.474286 6.476701 5.009076 2.490330 4.347787 0.000000 9.901432 6.480227 7.836787 6.635379 8.869189 7.830002 8.856030 5.428071 8.341402 5.986628 10.145127 8.327436 3.953601 9.684690 6.641111 10.517486 7.797133 3.441146 3.445305 2.182528 2.184080 1.095566 5.878971 7.840010 5.230606 10.936305 9.316216 10.197636 6.475746 11.563351 8.449667 4.344900 4.343571 2.516728 2.515333 0.000000 0.4282582 0.2140842 0.1526541 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11385 LenP2D= 36969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -882.371596478359 -882.472368387601 -0.100771909243 -882.557277566610 -0.084909179009 -880.107396692624 2.449880873986 -882.349562255116 -2.242165562492 -882.630370349320 -0.280808094204 -882.662781090330 -0.032410741011 -882.667074392963 -0.004293302633 -882.667398135502 -0.000323742539 -882.667417873583 -0.000019738082 -882.667421311028 -0.000003437444 -882.667428216878 -0.000006905851 -882.667437333636 -0.000009116757 -882.667436770143 0.000000563492 -882.667437420376 -0.000000650233 -882.667437428685 -0.000000008308 -882.667437429204 -0.000000000519 -882.667437429342 -0.000000000138 -882.667437429362 -0.000000000020 -882.667437429336 0.000000000026 -882.667437429 20 8.791674715630e+02 -5.241255476076e+03 1.884772488147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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. 9.67723904e-01 -7.13267652e-01 -9.04586412e-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 8 6 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 -0.046376257 0.044727323 0.050955076 -0.020939108 0.012310853 -0.001592735 0.011028755 0.000967087 -0.000544844 0.000722770 -0.010343325 0.000095425 0.002307552 0.006698837 0.001547324 -0.005754118 -0.003218746 0.002937540 0.039631036 -0.038903177 -0.044504062 0.014553791 -0.018036195 -0.002137493 0.001619978 -0.007071478 -0.001274550 0.009341326 -0.001593165 -0.004745108 -0.010540224 0.003819813 0.004475269 -0.004731659 0.010413872 0.004204818 -0.007953324 -0.001343209 -0.000300602 0.000561964 -0.011559256 -0.005435937 0.010187522 0.000140799 -0.006911433 -0.011080506 0.001484897 0.003479150 -0.002048771 0.010836234 0.003179398 0.000371245 -0.005174687 -0.002243468 -0.002040735 0.004199205 0.005470394 0.006993688 -0.004736156 -0.007486356 0.002926083 0.006203474 0.008264987 0.010908140 0.001704612 0.000995144 -0.004986014 -0.000057886 -0.001500260 0.003013752 -0.002064534 -0.002111336 0.000524939 -0.000626881 -0.000570152 0.000592009 0.001445068 0.000445081 -0.001619529 -0.000583056 0.000469478 -0.001218293 -0.003099948 -0.001821331 0.002806357 0.001222965 -0.002018472 -0.004315109 -0.001163086 -0.000240411 0.000760427 0.004585527 -0.000377308 -0.002429684 -0.002975915 -0.003815329 -0.002577373 0.000782532 0.002206257 0.003141985 -0.001895683 -0.003082363 0.001562222 0.002341793 0.003422637 0.005055162 0.000561494 0.000565571 0.050955076 0.011813529 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.682048313047 -882.682069693136 -0.000021380089 -882.682066636123 0.000003057013 -882.682069992346 -0.000003356223 -882.682070063647 -0.000000071301 -882.682070083537 -0.000000019891 -882.682070084624 -0.000000001087 -882.682070084659 -0.000000000035 -882.682070084662 -0.000000000003 -882.682070084623 0.000000000038 -882.682070085 10 8.780796642866e+02 -5.183188396043e+03 1.856333401836e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 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 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 -18.744165 -9.981640 -9.937386 -9.935498 -9.934115 -9.931708 -9.925891 -9.921349 -9.921067 -9.920575 -9.918786 -9.918016 -9.917941 -9.917801 -9.917385 -9.916409 -9.915992 -9.915527 -9.915345 -9.915132 -9.912457 -9.912354 -0.937185 -0.809795 -0.789334 -0.785735 -0.746593 -0.715898 -0.696043 -0.690164 -0.684667 -0.683150 -0.656193 -0.599712 -0.591026 -0.566523 -0.556642 -0.547315 -0.542298 -0.509329 -0.493357 -0.487140 -0.467752 -0.442506 -0.428769 -0.423128 -0.419562 -0.413079 -0.410370 -0.392325 -0.389521 -0.385246 -0.382695 -0.379805 -0.375446 -0.357230 -0.357110 -0.343348 -0.335787 -0.333418 -0.323372 -0.318783 -0.315565 -0.311506 -0.301705 -0.301003 -0.288823 -0.248257 -0.240606 -0.235445 -0.233308 -0.231426 -0.199495 -0.196916 -0.115187 -0.084868 -0.049968 -0.048736 -0.041567 -0.035930 0.011679 0.015322 0.078524 0.085581 0.093473 0.094228 0.102838 0.111324 0.120636 0.121054 0.125284 0.130382 0.132932 0.134649 0.141183 0.144349 0.149600 0.159141 0.173332 0.182707 0.188147 0.194936 0.201133 0.201837 0.210610 0.213137 0.221120 0.222854 0.227562 0.243541 0.248006 0.252808 0.258077 0.263341 0.271932 0.273960 0.281309 0.284020 0.289547 0.296048 0.300440 0.308682 0.313929 0.319770 0.325612 0.331180 0.337618 0.341293 0.344669 0.348228 0.352670 0.354895 0.365175 0.366260 0.368933 0.371983 0.372561 0.376008 0.379702 0.381623 0.385824 0.388641 0.392372 0.398924 0.408705 0.411968 0.414793 0.425816 0.429795 0.436563 0.440701 0.446453 0.453925 0.460699 0.474901 0.487164 0.491597 0.493286 0.504751 0.516914 0.520967 0.529782 0.539197 0.545651 0.559098 0.562299 0.574635 0.580715 0.595802 0.601853 0.608580 0.616932 0.626707 0.631522 0.637244 0.664469 0.665618 0.673006 0.677982 0.692132 0.695927 0.712512 0.736115 0.784738 0.803932 0.811326 0.822690 0.854350 0.861653 0.879402 0.887473 0.910021 0.930734 0.935077 0.938559 0.948813 0.956612 0.963621 0.981497 0.993392 0.999259 1.013961 1.029198 1.037928 1.062896 1.093277 1.110014 1.133826 1.136542 1.150296 1.159193 1.166872 1.189554 1.207769 1.226401 1.244463 1.257975 1.274237 1.296694 1.320244 1.355170 1.384421 1.461352 1.488785 1.492100 1.697764 22.240954 22.397394 22.436137 22.495014 22.535181 22.541644 22.569634 22.578922 22.599551 22.607549 22.637192 22.659782 22.670967 22.684827 22.700620 22.716744 22.733870 22.754107 22.769057 22.782156 22.788883 41.563825 29.117176 15.954083 15.953838 15.953502 15.953128 15.954649 15.953304 15.951881 15.952074 15.955487 15.955495 15.954078 15.954861 15.955443 15.956108 15.955618 15.955503 15.954437 15.953623 15.955449 15.953841 15.953984 2.591863 1.507627 1.491510 1.497277 1.537261 1.593735 1.660661 1.598412 1.627191 1.661746 1.668681 1.671636 1.482378 1.491192 1.455589 1.513973 1.534826 1.349311 1.497638 1.068697 1.153723 1.306614 1.371155 1.312076 1.383465 1.391726 1.366893 1.240876 1.313500 1.194298 1.298042 1.381564 1.344159 1.492207 1.719718 1.245224 1.206718 1.033865 1.394338 1.438273 1.406787 1.373428 1.559835 1.491246 1.117570 1.173886 1.147198 1.277799 1.219387 1.351116 2.352648 1.321735 1.618016 1.431658 1.402865 1.443392 1.441702 1.479018 1.651783 1.725120 1.483576 1.244722 1.670134 1.370764 1.260931 1.306391 1.487173 1.209063 1.138306 1.330729 1.272445 1.247023 1.297889 1.281692 1.280408 1.370548 1.443700 1.091164 1.670875 1.474443 1.506512 1.418229 1.112038 1.341847 1.188363 1.194849 1.268707 1.431139 1.268422 1.197788 1.211437 1.412751 1.599500 1.245360 1.509791 1.821723 1.907832 1.371194 1.533613 1.430982 1.587364 1.988508 1.546020 1.568383 2.033218 1.743103 1.561207 1.889465 1.793429 1.546287 1.607669 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57.394032 57.395770 57.379810 57.377136 57.387315 105.843286 8.780796642866D+02 PT5395.700S 2017-12-10T04:06:53.000+01:00 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 O C 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 -0.148361 0.317315 0.236960 0.209799 0.192384 0.196006 -0.332841 -0.461584 -0.398009 -0.380992 -0.399221 -0.418516 0.348490 -0.243769 -0.246613 -0.238148 -0.237553 -0.420770 -0.389531 -0.228393 -0.223940 -0.246148 0.256348 0.252479 0.278550 0.283524 0.284088 0.234356 0.236090 0.240240 0.239565 0.247582 0.262461 0.231182 0.233130 0.233841 0.00000 -9.93171 -9.92589 -9.92135 -9.92107 -9.92058 -9.91879 -9.91802 -9.91794 -9.91780 -9.91738 -9.91641 -9.91599 -9.91553 -9.91535 -9.91513 -9.91246 -9.91235 -0.93719 -0.80980 -0.78933 -0.78573 -0.74659 -0.71590 -0.69604 -0.69016 -0.68467 -0.68315 -0.65619 -0.59971 -0.59103 -0.56652 -0.55664 -0.54732 -0.54230 -0.50933 -0.49336 -0.48714 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0.54439 0.87940 0.94102 0.78559 0.02438 0.14422 0.17713 1.17440 0.81401 0.75196 0.56161 0.92074 0.85999 0.82578 0.06143 0.20233 0.23067 1.17440 0.81395 0.75360 0.55971 0.92521 0.85463 0.82588 0.08872 0.18496 0.17763 1.17441 0.81414 0.75415 0.53331 0.92029 0.86198 0.82336 0.05575 0.14780 0.15324 1.17442 0.81413 0.75537 0.52319 0.91421 0.85732 0.83305 0.00482 0.16022 0.19559 1.17443 0.81415 0.75577 0.54176 0.93695 0.84476 0.81668 0.14288 0.08432 0.13071 0.51685 0.26421 0.51786 0.25166 0.51610 0.20240 0.51017 0.19917 0.51020 0.19870 0.51574 0.25363 0.51558 0.25050 0.51538 0.24677 0.51537 0.24728 0.51606 0.24990 0.51550 0.21783 0.51585 0.25469 0.51554 0.25239 0.51550 0.25198 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 O C 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 -0.199969 0.283308 0.236763 0.223517 0.197713 0.201967 -0.341679 -0.403727 -0.372832 -0.378428 -0.389921 -0.415610 0.359063 -0.248908 -0.243046 -0.241689 -0.238970 -0.402914 -0.358686 -0.238435 -0.232305 -0.242410 0.218944 0.230483 0.281497 0.290651 0.291094 0.230632 0.233918 0.237843 0.237353 0.234044 0.266672 0.229469 0.232074 0.232523 0.00000 1.34223138e+00 -8.98728840e-01 -7.89720910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4116 -2.2843 -2.0073 4.5702 -116.3848 -113.7348 -131.8555 11.0825 4.1957 2.6619 4.2735 6.9236 -11.1972 11.0825 4.1957 2.6619 38.8871 8.4549 -2.2210 11.1756 -59.7287 -9.4541 13.7040 -6.5884 -32.0060 15.0903 -5388.3064 -2721.1559 -490.5611 284.3915 111.8054 267.2624 -52.0069 41.3477 -112.2665 -1441.6593 -1144.4886 -611.8792 -22.5239 0.2989 90.4610 0 -882.6820701 3.411E-9 3.812E-5 3.1772785,5.1475327,-8.3248112,8.2395579,3.1194086,1.9790669 C01 [X(C21H14O1)] 1.3422314 -0.8987288 -0.7897209 @ -0.000108398 0.000098690 0.000081487 0.000024051 0.000033741 0.000003466 -0.000007028 0.000008986 0.000009057 0.000020257 -0.000004869 -0.000029234 -0.000048565 0.000065779 0.000049165 -0.000078635 -0.000001748 0.000037876 0.000183516 -0.000165328 -0.000162708 0.000032074 -0.000005261 0.000058389 -0.000015985 -0.000020260 -0.000012231 -0.000029177 0.000000641 -0.000011148 -0.000001378 -0.000034264 -0.000005877 0.000035741 0.000020709 -0.000007828 -0.000036131 0.000006656 0.000013473 0.000003154 0.000013252 0.000007489 -0.000007532 0.000010062 0.000011072 0.000015322 0.000006118 -0.000004106 -0.000000254 -0.000020048 -0.000014914 0.000031795 -0.000024294 -0.000015570 -0.000021528 -0.000014282 -0.000022939 -0.000024069 0.000002912 -0.000005821 0.000042866 -0.000014701 -0.000012047 -0.000015115 0.000017315 0.000023135 0.000018030 0.000013891 -0.000000228 -0.000016926 0.000010307 -0.000006869 0.000000550 0.000008309 -0.000001201 0.000003686 0.000003362 -0.000002921 -0.000002252 -0.000007605 -0.000002808 0.000000778 0.000001774 0.000009164 -0.000001757 -0.000008150 -0.000002741 0.000007677 0.000002066 0.000011832 -0.000001385 -0.000007433 0.000000403 0.000000209 0.000007177 0.000012731 0.000013587 -0.000004328 -0.000001384 -0.000001371 0.000003266 0.000005471 -0.000008827 -0.000001536 -0.000003580 -0.000006981 -0.000000905 -0.000008055 268.22409999999985 AuxInfo=1/0/N:22,20,21,14,15,16,17,18,19,9,10,11,12,8,13,3,4,5,6,2,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s9;s10;s11s14;s12s15;s13;s13;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000225328 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C21H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:22,20,21,14,15,16,17,18,19,9,10,11,12,8,13,3,4,5,6,2,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s9;s10;s11s14;s12s15;s13;s13;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5019.inp" -scrdir="/scratch/" chk=000225328-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225328 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 16 12 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 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000044 0.052670 0.015411 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.975802e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1566.0932883802 248 584 248 74 74 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 36 36 36 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 0 268.22409999999985 AuxInfo=1/0/N:22,20,21,14,15,16,17,18,19,9,10,11,12,8,13,3,4,5,6,2,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s9;s10;s11s14;s12s15;s13;s13;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.201873 0.000000 3.705471 1.493442 0.000000 3.702863 1.487296 2.528868 0.000000 2.419864 2.525489 1.430616 2.906570 0.000000 2.419373 2.524040 2.908847 1.429981 2.534365 0.000000 1.275002 2.940578 2.545816 2.543284 1.491998 1.491626 0.000000 5.493671 1.384397 2.476127 2.549871 3.727491 3.779833 4.260564 0.000000 4.862603 2.561295 1.424098 3.832474 2.443628 4.319527 3.826146 2.975022 0.000000 4.863532 2.549004 3.814057 1.423585 4.304325 2.444858 3.822090 3.105097 4.979527 0.000000 2.846900 3.832973 2.476309 4.319612 1.419986 3.817777 2.499147 4.902494 2.817459 5.703739 0.000000 2.851871 3.830593 4.315686 2.475219 3.812842 1.419706 2.499539 4.985035 5.713581 2.820810 4.948561 0.000000 6.506416 2.614965 3.907013 3.240155 5.049431 4.555713 5.322589 1.477500 4.432828 3.230841 6.289399 5.514730 0.000000 5.081851 3.849041 2.467479 4.977759 2.821189 5.165835 4.311228 4.354580 1.407254 6.214683 2.435150 6.512549 5.802774 0.000000 5.084999 3.838070 4.957253 2.464721 5.148093 2.820693 4.306866 4.490247 6.211727 1.407294 6.499815 2.437398 4.486356 7.354852 0.000000 4.250748 4.356327 2.865255 5.184313 2.454107 4.972934 3.799130 5.163044 2.453001 6.530606 1.404196 6.199581 6.613857 1.418950 7.489830 0.000000 4.256485 4.348287 5.170447 2.861274 4.960372 2.452521 3.797046 5.277390 6.533030 2.453489 6.192482 1.404973 5.491659 7.495629 1.419357 7.359383 0.000000 7.860517 3.796673 4.941578 4.536660 6.220480 5.905876 6.647715 2.493213 5.142959 4.362545 7.371143 6.854340 1.425999 6.485382 5.581974 7.493054 6.723601 0.000000 6.468172 3.257456 4.637724 3.350608 5.504078 4.476867 5.418599 2.557804 5.442536 3.116020 6.820777 5.168384 1.426643 6.767727 4.060998 7.372639 4.996703 2.444764 0.000000 8.954369 5.044676 6.276242 5.568927 7.495232 6.915644 7.782831 3.801303 6.540459 5.150895 8.687650 7.702636 2.471559 7.876606 6.174930 8.862645 7.386823 1.410607 2.827238 0.000000 7.758440 4.649516 6.035775 4.654753 6.908387 5.744106 6.761062 3.838573 6.773341 4.154107 8.221093 6.252931 2.465077 8.104833 4.852115 8.755424 5.865198 2.816595 1.409002 2.444349 0.000000 8.915610 5.396706 6.745193 5.622854 7.797781 6.852374 7.837632 4.332740 7.253150 5.067786 9.068510 7.446322 2.858039 8.602120 5.860730 9.431531 7.014127 2.446934 2.453286 1.414233 1.416320 0.000000 6.027820 2.107932 2.602507 3.498859 3.970998 4.612156 4.820020 1.098572 2.540177 4.157634 4.910504 5.908465 2.146830 3.848388 5.553752 4.871551 6.306123 2.656741 3.391574 4.032322 4.542959 4.808914 0.000000 5.839745 2.799243 2.187847 4.196438 3.443212 4.970292 4.723637 2.726063 1.094801 5.126918 3.911594 6.348662 4.061260 2.158309 6.456605 3.435116 6.992099 4.493079 5.266783 5.893927 6.497883 6.772379 2.008221 0.000000 5.831877 2.771941 4.161799 2.180053 4.941933 3.438365 4.710057 2.853452 5.110256 1.092956 6.324995 3.913430 2.668122 6.443480 2.165015 6.974635 3.439251 3.553233 2.751483 4.274936 3.643049 4.316109 3.856361 5.021246 0.000000 2.476570 4.680460 3.449185 4.914415 2.157249 4.116059 2.654967 5.830025 3.911579 6.275585 1.094751 5.017012 7.158988 3.442363 6.885863 2.188213 6.356897 8.315073 7.546592 9.595175 8.932964 9.876201 5.925923 5.005824 7.017385 0.000000 2.486790 4.681279 4.914703 3.449063 4.115580 2.158344 2.659312 5.901205 6.286354 3.914825 5.020088 1.094744 6.506984 6.899223 3.444193 6.365349 2.189251 7.873123 6.132300 8.735640 7.208649 8.447948 6.762347 7.040427 5.007358 4.847351 0.000000 6.155437 4.727628 3.454098 5.945432 3.916588 6.228921 5.406030 5.020817 2.168778 7.113801 3.429198 7.580035 6.413618 1.095717 8.304297 2.183431 8.521805 6.902047 7.492897 8.282517 8.774723 9.134115 4.328073 2.473914 7.233312 4.355189 7.983717 0.000000 6.158371 4.715440 5.919960 3.451729 6.207169 3.915865 5.400432 5.169881 7.105341 2.168360 7.562296 3.431061 4.922292 8.298458 1.095645 8.510177 2.184051 5.834100 4.420827 6.224649 4.935872 5.823935 6.230699 7.240790 2.484942 7.966026 4.356383 9.206523 0.000000 4.909669 5.450983 3.960193 6.249703 3.448569 5.942747 4.673204 6.230489 3.444391 7.599145 2.175371 7.098731 7.677100 2.185954 8.515932 1.094956 8.308586 8.518611 8.439627 9.889332 9.815374 10.481279 5.875261 4.334922 8.060085 2.536395 7.153209 2.518205 9.543948 0.000000 4.917546 5.443376 6.235238 3.956395 5.930024 3.447136 4.672003 6.350630 7.600377 3.444807 7.091015 2.175384 6.477506 8.520621 2.186192 8.307432 1.095174 7.674300 5.871912 8.234689 6.595084 7.754773 7.390244 8.076042 4.341057 7.144511 2.536505 9.554650 2.518706 9.215979 0.000000 8.170311 3.992101 4.904917 4.951657 6.284909 6.322992 6.924193 2.683988 4.814850 4.910243 7.313169 7.378964 2.181789 6.094676 6.208236 7.242195 7.337420 1.097210 3.439836 2.173750 3.913717 3.438888 2.460419 3.987712 4.093687 8.324946 8.383878 6.362291 6.499441 8.221291 8.326961 0.000000 5.601695 3.039761 4.353734 2.825204 4.964714 3.702244 4.655031 2.795840 5.374600 2.766057 6.299097 4.306081 2.184669 6.623112 3.550682 7.024431 4.242863 3.439473 1.093984 3.920920 2.169642 3.440739 3.738120 5.421016 2.807299 6.908193 5.203820 7.460815 4.078243 8.079934 5.108675 4.348484 0.000000 9.964747 5.955189 7.110910 6.554844 8.393436 7.929399 8.770809 4.666898 7.218139 6.112132 9.534918 8.733390 3.459737 8.516964 7.130284 9.598055 8.387966 2.174298 3.922818 1.095603 3.439970 2.180748 4.727887 6.455872 5.170437 10.483031 9.777981 8.810133 7.108477 10.596300 9.223007 2.498413 5.016451 0.000000 7.987694 5.356516 6.733267 5.138965 7.447059 6.047151 7.110021 4.723034 7.592338 4.576862 8.770397 6.354743 3.453193 8.890877 5.000619 9.422771 5.882687 3.912067 2.169738 3.438379 1.095718 2.180729 5.490637 7.417162 4.233039 9.386780 7.238989 9.621092 5.007262 10.474286 6.476701 5.009076 2.490331 4.347788 0.000000 9.901431 6.480227 7.836787 6.635380 8.869189 7.830002 8.856029 5.428071 8.341402 5.986628 10.145127 8.327436 3.953601 9.684690 6.641112 10.517486 7.797134 3.441145 3.445304 2.182527 2.184081 1.095566 5.878971 7.840010 5.230606 10.936305 9.316216 10.197635 6.475746 11.563351 8.449667 4.344900 4.343571 2.516728 2.515333 0.000000 C21H14O 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 0 268.22409999999985 AuxInfo=1/0/N:22,20,21,14,15,16,17,18,19,9,10,11,12,8,13,3,4,5,6,2,7,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s9;s10;s11s14;s12s15;s13;s13;s18;s19;s20s21;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4282583 0.2140842 0.1526541 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= 12880 NPrTT= 66934 LenC2= 11385 LenP2D= 36969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 1.51D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 36 MxSgA2= 36. 1 Closed 1 0 1 -882.405041741440 -882.492432346228 -0.087390604788 -882.526667089693 -0.034234743465 -880.142673278963 2.383993810730 -882.424546799226 -2.281873520263 -882.605365565025 -0.180818765799 -882.641873722978 -0.036508157953 -882.681157157605 -0.039283434628 -882.681806346037 -0.000649188431 -882.682032121175 -0.000225775138 -882.682074138010 -0.000042016835 -882.682077587667 -0.000003449657 -882.682051276126 0.000026311541 -882.682061023018 -0.000009746892 -882.682059663183 0.000001359835 -882.682061230493 -0.000001567310 -882.682061239803 -0.000000009309 -882.682061240462 -0.000000000659 -882.682061240561 -0.000000000099 -882.682061240635 -0.000000000075 -882.682061240602 0.000000000034 -882.682061241 21 8.780797620525e+02 -5.183188638854e+03 1.856333527181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.56D+03 3.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 3.32D+02 2.71D+00. 108 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.55D+00 8.31D-02. 108 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.11D-03 3.47D-03. 88 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.85D-07 2.97D-05. 15 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.13D-11 2.66D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 8.61D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 538 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 378.141 -3.039 275.316 -16.427 19.021 117.752 821.609 -81.003 594.317 -83.440 82.682 225.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5113.400S 2017-12-10T04:28:23.000+01:00 -18.74416 -9.98164 -9.93738 -9.93550 -9.93412 -9.93170 -9.92589 -9.92136 -9.92107 -9.92058 -9.91879 -9.91801 -9.91793 -9.91779 -9.91738 -9.91640 -9.91600 -9.91552 -9.91535 -9.91513 -9.91246 -9.91235 -0.93718 -0.80980 -0.78933 -0.78574 -0.74659 -0.71590 -0.69604 -0.69017 -0.68467 -0.68315 -0.65619 -0.59971 -0.59103 -0.56652 -0.55664 -0.54731 -0.54230 -0.50933 -0.49336 -0.48714 -0.46775 -0.44250 -0.42877 -0.42313 -0.41956 -0.41308 -0.41037 -0.39232 -0.38952 -0.38525 -0.38270 -0.37980 -0.37545 -0.35723 -0.35711 -0.34335 -0.33579 -0.33342 -0.32337 -0.31878 -0.31557 -0.31150 -0.30171 -0.30100 -0.28882 -0.24826 -0.24061 -0.23544 -0.23331 -0.23143 -0.19949 -0.19691 -0.11519 -0.08487 -0.04997 -0.04873 -0.04157 -0.03593 0.01167 0.01533 0.07853 0.08559 0.09348 0.09423 0.10283 0.11132 0.12065 0.12105 0.12528 0.13038 0.13293 0.13464 0.14118 0.14434 0.14961 0.15914 0.17334 0.18272 0.18815 0.19494 0.20114 0.20184 0.21060 0.21314 0.22111 0.22285 0.22756 0.24354 0.24800 0.25282 0.25807 0.26335 0.27191 0.27395 0.28132 0.28401 0.28954 0.29607 0.30046 0.30869 0.31392 0.31976 0.32562 0.33118 0.33763 0.34129 0.34467 0.34822 0.35267 0.35489 0.36518 0.36624 0.36893 0.37201 0.37255 0.37604 0.37971 0.38163 0.38581 0.38863 0.39235 0.39895 0.40870 0.41197 0.41479 0.42581 0.42982 0.43656 0.44069 0.44646 0.45392 0.46066 0.47487 0.48714 0.49159 0.49329 0.50473 0.51690 0.52097 0.52980 0.53917 0.54563 0.55911 0.56229 0.57463 0.58074 0.59580 0.60188 0.60858 0.61693 0.62671 0.63155 0.63723 0.66449 0.66562 0.67300 0.67798 0.69212 0.69593 0.71250 0.73611 0.78471 0.80396 0.81130 0.82272 0.85437 0.86165 0.87941 0.88748 0.91002 0.93074 0.93509 0.93857 0.94881 0.95661 0.96362 0.98150 0.99338 0.99928 1.01398 1.02922 1.03795 1.06291 1.09326 1.11002 1.13381 1.13653 1.15028 1.15918 1.16683 1.18954 1.20782 1.22640 1.24444 1.25796 1.27424 1.29670 1.32026 1.35513 1.38442 1.46135 1.48880 1.49210 1.69778 22.24095 22.39740 22.43613 22.49501 22.53518 22.54165 22.56963 22.57892 22.59955 22.60755 22.63719 22.65978 22.67097 22.68482 22.70062 22.71674 22.73387 22.75411 22.76906 22.78215 22.78888 41.56383 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 O C 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 -0.199982 0.283360 0.237110 0.223485 0.197665 0.201961 -0.341614 -0.403823 -0.373009 -0.378383 -0.389998 -0.415663 0.359047 -0.248993 -0.243081 -0.241639 -0.238983 -0.402828 -0.358623 -0.238469 -0.232400 -0.242369 0.218989 0.230535 0.281461 0.290646 0.291106 0.230669 0.233952 0.237817 0.237358 0.233999 0.266629 0.229467 0.232102 0.232498 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 O C C C C C C C C C C C C C C C C C C C C C -0.199982 0.283360 0.237110 0.223485 0.197665 0.201961 -0.341614 -0.184834 -0.142473 -0.096921 -0.099352 -0.124557 0.359047 -0.018324 -0.009129 -0.003822 -0.001625 -0.168829 -0.091994 -0.009003 -0.000299 -0.009871 0.00000 1.45989063e+00 -7.89900335e-01 -6.90994615e-01 3.78140708e+02 -3.03891267e+00 2.75315585e+02 -1.64273277e+01 1.90212118e+01 1.17752364e+02 -7.6069 -3.0413 0.0002 0.0004 0.0006 1.5883 34.1716 39.1743 57.7967 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 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 34.1622 39.1580 57.7894 74.1500 112.1129 145.8326 153.4151 186.0077 212.3044 241.2682 273.7489 296.5032 331.4149 361.7733 402.9720 406.7589 415.2003 426.9631 453.1122 483.6839 516.3401 531.8862 558.6572 600.4780 616.8657 627.8138 629.6590 662.1100 680.6439 691.5872 698.0785 736.0810 755.2352 770.7103 776.2006 786.6642 829.6467 834.7441 851.4403 875.1192 887.9153 903.4999 917.5393 918.8042 943.0405 974.1909 979.8394 982.2979 987.3096 997.7365 1002.5935 1004.9520 1026.7186 1036.6634 1045.3148 1078.7100 1088.4026 1093.9733 1154.4481 1173.2903 1173.6031 1174.7132 1179.6269 1192.8847 1220.2912 1246.0204 1270.5087 1278.2081 1307.6793 1327.9259 1364.4745 1377.0946 1386.9307 1396.1918 1433.4643 1436.0021 1451.1354 1466.3918 1472.6437 1483.4742 1540.1889 1562.2771 1573.9529 1582.7524 1596.0121 1605.4525 1606.8358 1619.7385 3101.1018 3120.0379 3129.2543 3130.9066 3132.6409 3143.4651 3143.9642 3148.2759 3154.0990 3158.7796 3162.6600 3168.3176 3170.2784 3173.2387 4.2845 6.1543 4.8347 4.7632 4.1035 5.4090 4.5945 5.0244 5.1979 4.8181 5.2896 3.9804 6.6821 5.4061 2.8811 5.1957 4.7833 4.4197 3.3774 3.3386 4.1203 5.3811 6.8071 5.0377 6.2072 6.4999 4.1454 6.2096 3.4682 4.6891 1.8074 3.5447 2.1563 1.2973 2.1210 2.6440 2.7355 4.3284 1.2603 1.5855 1.5003 1.6474 2.3722 4.2833 2.3881 1.3926 1.3864 1.3942 6.1825 1.3187 1.3455 1.3494 2.2234 2.4201 1.9102 2.3815 2.0969 2.1792 1.9694 1.1346 1.6261 1.2147 1.1351 1.1190 1.6433 2.5764 2.2472 1.5283 2.3425 1.5025 2.6519 9.9356 6.3625 2.8493 2.3680 2.2648 2.7708 2.4504 2.4853 2.3687 9.3336 6.4330 6.1316 6.4007 6.9311 6.0937 6.1261 7.0239 1.0860 1.0870 1.0853 1.0869 1.0860 1.0892 1.0926 1.0903 1.0943 1.0961 1.0957 1.1004 1.1001 1.0984 0.0029 0.0056 0.0095 0.0154 0.0304 0.0678 0.0637 0.1024 0.1380 0.1652 0.2335 0.2062 0.4324 0.4169 0.2756 0.5065 0.4858 0.4747 0.4086 0.4602 0.6472 0.8969 1.2517 1.0702 1.3916 1.5094 0.9683 1.6039 0.9467 1.3214 0.5189 1.1316 0.7246 0.4540 0.7529 0.9640 1.1094 1.7770 0.5383 0.7154 0.6969 0.7923 1.1767 2.1304 1.2513 0.7787 0.7843 0.7926 3.5508 0.7735 0.7969 0.8029 1.3809 1.5324 1.2298 1.6327 1.4636 1.5366 1.5464 0.9202 1.3196 0.9876 0.9306 0.9382 1.4418 2.3568 2.1372 1.4711 2.3601 1.5610 2.9090 11.1012 7.2108 3.2725 2.8669 2.7516 3.4377 3.1044 3.1756 3.0713 13.0450 9.2508 8.9496 9.4472 10.4021 9.2539 9.3192 10.8573 6.1535 6.2344 6.2615 6.2777 6.2792 6.3414 6.3629 6.3671 6.4141 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