Gaussian 09 GINC-KIMIK2031 CBGUSER 000063255 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 278.1695063999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5566.inp" -scrdir="/scratch/" chk=000063255.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000063255 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 19 19 16 16 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 21 21 21 13 21 15 8 15 24 9 15 8 9 11 12 10 16 17 13 22 14 23 14 25 18 26 19 27 20 28 20 29 30 31 1.3581 1.3556 1.362 1.4222 1.2325 1.3978 1.3882 1.0157 1.2993 1.3811 1.3931 1.4811 1.3969 1.3953 1.4759 1.3909 1.3909 1.3969 1.0848 1.3939 1.0865 1.3954 1.0866 1.3948 1.0867 1.3949 1.0867 1.3948 1.0861 1.3948 1.0861 1.0861 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 15 9 8 8 9 5 5 7 6 6 7 9 9 16 7 7 13 8 8 14 3 3 11 12 12 13 4 4 5 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 3 3 5 5 5 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 21 21 21 21 15 24 24 15 9 11 11 7 12 12 7 10 10 16 17 17 13 22 22 14 23 23 11 14 14 13 25 25 5 6 6 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 2 3 31 3 31 31 117.3398 122.1675 118.6999 119.1258 121.2929 116.0233 119.7596 124.2062 119.1366 120.154 120.7048 122.5984 116.9883 120.4132 119.7717 119.6681 120.5601 119.6441 119.4984 120.8431 119.4863 120.9448 119.5678 119.84 119.8171 120.3429 120.0487 119.6587 120.2914 119.7864 121.4628 118.7503 119.7174 120.8211 119.4615 119.7141 120.8259 119.4601 120.0104 119.9995 119.9901 120.0092 119.998 119.9928 119.9888 120.0026 120.0086 106.5089 107.5181 107.7204 109.1674 110.8568 114.6894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 15 15 24 24 8 8 24 24 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 9 9 17 17 9 9 16 16 7 7 22 22 8 8 23 23 3 3 11 11 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 29 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 21 21 21 8 8 8 8 15 15 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 14 1 2 31 7 12 7 12 4 6 4 6 7 10 4 5 5 12 5 12 6 10 6 10 13 22 13 22 14 23 14 23 16 17 16 17 18 26 18 26 19 27 19 27 3 14 3 14 13 25 13 25 12 25 12 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 30 29.9787 -149.9981 150.1172 -94.72 30.3552 0.5612 -178.6628 179.6072 0.3832 178.9094 -1.3345 -0.1327 179.6235 1.2261 -178.6398 -179.8395 0.4086 0.9763 -179.8041 -177.8737 1.3459 -1.9219 177.9395 176.8709 -3.2677 -1.2329 177.3979 -179.9833 -1.3525 178.6355 -0.9832 -0.5762 179.8051 -90.1264 89.7976 90.0046 -90.0714 179.9214 -0.0669 -0.0018 -179.9901 -179.9171 0.0791 0.0063 -179.9976 -179.6087 0.3679 1.7792 -178.2441 -0.2994 -179.9123 179.3245 -0.2883 -179.6221 -0.0117 0.4012 -179.9884 -0.0037 179.9956 179.9849 -0.0159 -0.0053 -179.9934 179.9985 0.0104 0.0046 179.9992 -179.9947 -0.0001 -0.0002 -179.9948 179.988 -0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9441 LenP2D= 30920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.52D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00620 0.01576 0.01777 0.01831 0.01841 0.02002 0.02029 0.02054 0.02142 0.02155 0.02157 0.02158 0.02160 0.02161 0.02162 0.02170 0.02178 0.02180 0.02185 0.02209 0.02259 0.02350 0.02944 0.03154 0.04362 0.10168 0.14180 0.15206 0.15840 0.15986 0.15991 0.15999 0.16001 0.16018 0.16030 0.16143 0.16353 0.20100 0.21573 0.22022 0.22059 0.22540 0.23599 0.23694 0.24268 0.24483 0.24654 0.24957 0.25028 0.25318 0.25701 0.30576 0.31030 0.31775 0.34286 0.34943 0.35193 0.35208 0.35223 0.35247 0.35265 0.35273 0.35330 0.35752 0.37816 0.41615 0.42251 0.42360 0.42875 0.44195 0.44932 0.45179 0.45544 0.46297 0.46410 0.46486 0.46535 0.46887 0.47393 0.47495 0.48618 0.49923 0.52741 0.56769 0.66482 0.90014 RFO step: Lambda=-6.78179644D-07. 1 2 3 0.00123398 0.00000500 0.00000000 0.00000264 0.00000210 0.00000210 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 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 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 2.65603 2.72780 2.70344 2.64751 2.37801 2.62873 2.69540 1.93524 2.52924 2.67167 2.70832 2.78551 2.69254 2.68832 2.82141 2.68817 2.68628 2.64897 2.06355 2.64417 2.06957 2.67839 2.06653 2.66763 2.06935 2.66265 2.06774 2.67165 2.06958 2.67520 2.06972 2.07029 2.08931 2.06105 2.16762 2.09728 2.01317 2.12243 2.03527 2.07473 2.17304 2.05890 2.12154 2.10252 2.13537 2.01619 2.13163 2.13659 2.06766 2.07715 2.08497 2.08274 2.11545 2.09189 2.09521 2.09588 2.16079 1.99880 2.12314 2.08682 2.11998 2.07614 2.09377 2.16388 2.02496 2.10014 2.10129 2.08042 2.10301 2.06656 2.11354 2.09849 2.08756 2.09710 2.09735 2.09051 2.09530 2.08975 2.09606 2.09731 1.85642 1.85859 1.92572 1.93707 1.87663 2.00434 0.43160 -2.74207 2.87348 -1.39634 0.73651 -0.10443 3.01422 -3.13233 -0.01369 -2.96786 0.20862 0.06499 -3.04171 -0.04771 3.09071 3.05107 -0.12698 -0.07501 3.08927 3.04899 -0.06992 0.15298 -2.98524 -2.96991 0.17506 0.03465 -3.11557 -3.12604 0.00693 -3.06990 0.04979 0.04817 -3.11532 -2.43965 0.63709 0.69878 -2.50767 3.09641 0.01092 0.02001 -3.06547 -3.11152 0.01651 -0.03253 3.09550 3.12968 0.02238 -0.00313 -3.11043 0.00903 3.12686 -3.11066 0.00718 3.12800 0.00956 -0.04491 3.11984 0.00619 -3.12626 3.09234 -0.04011 0.01883 -3.13062 -3.10882 0.02491 -0.02021 3.13371 3.11219 -0.01708 0.00774 3.13700 -3.12597 0.00329 -0.00006 0.00039 -0.00015 0.00001 0.00022 0.00006 -0.00001 0.00003 -0.00014 -0.00002 0.00009 0.00005 -0.00002 -0.00002 0.00001 0.00010 0.00008 0.00004 0.00005 0.00007 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00002 0.00002 0.00005 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00008 0.00010 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00010 -0.00006 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00002 -0.00006 -0.00003 -0.00002 0.00005 0.00004 -0.00001 0.00001 -0.00009 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 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 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 0.00018 -0.00007 -0.00005 0.00008 0.00023 0.00003 0.00000 -0.00006 -0.00020 -0.00009 0.00023 -0.00010 0.00010 -0.00012 0.00019 0.00002 0.00018 0.00011 0.00018 0.00003 -0.00014 0.00000 0.00007 0.00001 0.00015 -0.00001 0.00016 0.00002 0.00006 0.00003 0.00006 0.00005 0.00017 -0.00014 -0.00029 0.00040 0.00057 0.00000 -0.00005 0.00006 0.00019 -0.00024 0.00005 -0.00040 0.00026 0.00014 -0.00002 -0.00006 0.00006 0.00001 0.00008 -0.00009 0.00007 0.00004 -0.00012 -0.00035 0.00020 0.00014 -0.00021 -0.00009 0.00030 0.00016 0.00007 -0.00024 -0.00002 0.00001 0.00000 -0.00003 0.00009 -0.00006 -0.00006 0.00009 -0.00003 -0.00002 0.00007 -0.00004 0.00008 -0.00001 -0.00007 0.00008 0.00029 0.00001 -0.00044 -0.00005 0.00012 0.00050 0.00023 -0.00268 -0.00266 -0.00299 0.00009 0.00025 0.00021 0.00036 -0.00018 0.00003 -0.00031 -0.00010 0.00052 0.00037 -0.00015 -0.00037 0.00002 -0.00013 0.00054 0.00039 -0.00035 -0.00019 -0.00090 -0.00073 -0.00019 -0.00002 0.00037 0.00054 -0.00056 -0.00058 -0.00040 -0.00042 -0.00041 -0.00062 -0.00057 -0.00077 -0.00052 -0.00042 -0.00032 -0.00022 0.00050 0.00034 0.00030 0.00014 -0.00029 0.00001 -0.00046 -0.00016 0.00021 -0.00001 0.00023 0.00001 0.00027 0.00049 -0.00001 0.00021 0.00008 0.00023 -0.00002 0.00013 -0.00004 -0.00005 0.00012 0.00011 0.00019 0.00004 0.00004 -0.00011 -0.00020 -0.00006 -0.00020 -0.00005 0.00005 0.00063 0.00002 -0.00008 0.00011 0.00002 0.00006 0.00004 -0.00024 -0.00005 0.00017 0.00001 0.00000 -0.00012 0.00003 0.00006 0.00005 -0.00003 0.00006 0.00006 0.00004 0.00003 -0.00001 -0.00011 0.00003 -0.00003 0.00006 -0.00001 0.00002 -0.00006 0.00001 0.00000 -0.00003 -0.00012 -0.00001 -0.00027 0.00027 0.00003 -0.00003 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-0.00048 -0.00015 -0.00036 0.00039 0.00084 0.00057 0.00102 0.00030 0.00005 -0.00015 -0.00040 -0.00008 -0.00019 0.00035 0.00024 -0.00081 0.00013 -0.00096 -0.00002 -0.00012 0.00012 0.00008 0.00032 0.00101 0.00078 0.00014 -0.00009 -0.00011 -0.00006 0.00013 0.00019 -0.00029 -0.00011 -0.00018 0.00001 0.00017 0.00024 0.00012 0.00018 0.00003 -0.00004 -0.00016 -0.00022 2.65583 2.72862 2.70338 2.64738 2.37820 2.62899 2.69549 1.93528 2.52894 2.67142 2.70840 2.78575 2.69245 2.68830 2.82132 2.68842 2.68634 2.64912 2.06372 2.64441 2.06964 2.67828 2.06652 2.66759 2.06939 2.66277 2.06779 2.67180 2.06962 2.67520 2.06976 2.07035 2.08933 2.06110 2.16749 2.09673 2.01384 2.12304 2.03524 2.07465 2.17316 2.05904 2.12135 2.10257 2.13503 2.01666 2.13149 2.13658 2.06771 2.07713 2.08501 2.08290 2.11524 2.09195 2.09524 2.09578 2.16025 1.99920 2.12325 2.08665 2.11981 2.07649 2.09395 2.16388 2.02478 2.10012 2.10123 2.08050 2.10302 2.06660 2.11348 2.09850 2.08761 2.09703 2.09733 2.09052 2.09531 2.08979 2.09602 2.09731 1.85638 1.85928 1.92599 1.93648 1.87628 2.00438 0.43649 -2.73806 2.86878 -1.40101 0.73094 -0.10416 3.01460 -3.13192 -0.01316 -2.96838 0.20829 0.06427 -3.04225 -0.04757 3.09103 3.05134 -0.12689 -0.07504 3.08913 3.04950 -0.06951 0.15280 -2.98561 -2.97067 0.17410 0.03426 -3.11581 -3.12583 0.00728 -3.07017 0.04931 0.04803 -3.11568 -2.43926 0.63792 0.69936 -2.50665 3.09671 0.01097 0.01986 -3.06587 -3.11160 0.01631 -0.03218 3.09573 3.12887 0.02250 -0.00408 -3.11045 0.00890 3.12698 -3.11057 0.00750 3.12901 0.01034 -0.04478 3.11975 0.00608 -3.12632 3.09248 -0.03992 0.01854 -3.13073 -3.10900 0.02492 -0.02003 3.13394 3.11231 -0.01689 0.00776 3.13696 -3.12613 0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000390 0.000049 0.006435 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005621e-06 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 1 2 3 3 4 5 5 5 6 6 7 7 7 8 9 10 10 11 11 12 12 13 14 16 16 17 17 18 18 19 19 20 21 21 21 13 21 15 8 15 24 9 15 8 9 11 12 10 16 17 13 22 14 23 14 25 18 26 19 27 20 28 20 29 30 31 1.4055 1.4435 1.4306 1.401 1.2584 1.3911 1.4263 1.0241 1.3384 1.4138 1.4332 1.474 1.4248 1.4226 1.493 1.4225 1.4215 1.4018 1.092 1.3992 1.0952 1.4173 1.0936 1.4116 1.0951 1.409 1.0942 1.4138 1.0952 1.4157 1.0952 1.0955 1.1056 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 15 9 8 8 9 5 5 7 6 6 7 9 9 16 7 7 13 8 8 14 3 3 11 12 12 13 4 4 5 10 10 18 10 10 19 16 16 20 17 17 20 18 18 19 1 1 1 2 2 3 3 5 5 5 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 21 21 21 21 15 24 24 15 9 11 11 7 12 12 7 10 10 16 17 17 13 22 22 14 23 23 11 14 14 13 25 25 5 6 6 18 26 26 19 27 27 20 28 28 20 29 29 19 30 30 2 3 31 3 31 31 118.0894 124.1958 120.1653 115.3459 121.6064 116.6125 118.873 124.506 117.9664 121.5551 120.4654 122.3475 115.5191 122.1332 122.4178 118.4682 119.0116 119.4597 119.3322 121.2061 119.8564 120.0467 120.085 123.8042 114.5226 121.647 119.5661 121.4658 118.9543 119.9641 123.9813 116.0219 120.3291 120.3948 119.1991 120.4936 118.405 121.0968 120.2348 119.6082 120.155 120.1691 119.7774 120.052 119.7338 120.0952 120.1672 106.3653 106.4896 110.3356 110.9857 107.5232 114.8403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 21 21 13 13 13 15 15 24 24 8 8 24 24 15 15 9 9 9 9 11 11 8 8 11 11 8 8 9 9 5 5 7 7 6 6 7 7 9 9 17 17 9 9 16 16 7 7 22 22 8 8 23 23 3 3 11 11 10 10 26 26 10 10 27 27 16 16 28 28 17 17 29 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 21 21 21 8 8 8 8 15 15 15 15 9 9 15 15 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 14 1 2 31 7 12 7 12 4 6 4 6 7 10 4 5 5 12 5 12 6 10 6 10 13 22 13 22 14 23 14 23 16 17 16 17 18 26 18 26 19 27 19 27 3 14 3 14 13 25 13 25 12 25 12 25 20 28 20 28 20 29 20 29 19 30 19 30 18 30 18 24.7291 -157.1093 164.6383 -80.0041 42.1991 -5.9832 172.7019 -179.4695 -0.7844 -170.0461 11.9532 3.7236 -174.2771 -2.7338 177.0847 174.8133 -7.2756 -4.2977 177.0023 174.6941 -4.0059 8.7651 -171.0415 -170.1635 10.03 1.9853 -178.5089 -179.1086 0.3972 -175.8925 2.8528 2.7601 -178.4947 -139.7816 36.5024 40.0373 -143.6787 177.4112 0.6259 1.1466 -175.6387 -178.2768 0.9457 -1.8636 177.3589 179.3173 1.282 -0.1791 -178.2143 0.5171 179.1559 -178.2276 0.4112 179.2211 0.548 -2.5733 178.7536 0.3547 -179.1215 177.1783 -2.298 1.0789 -179.3713 -178.1225 1.4273 -1.1578 179.5482 178.3155 -0.9784 0.4434 179.7368 -179.1052 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1695063999998 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174501 0.000000 2.242740 2.264194 0.000000 9.433071 8.498083 7.586757 0.000000 7.494565 6.803595 5.538867 2.268453 0.000000 7.717163 6.554300 6.077651 2.281067 2.383024 0.000000 5.436239 4.492451 3.658729 4.047603 2.406402 2.440335 0.000000 6.118402 5.492609 4.141374 3.550794 1.397834 2.796957 1.393057 0.000000 6.479889 5.265992 4.930555 3.458051 2.725768 1.299280 1.481091 2.438171 0.000000 6.412435 4.943278 5.253125 4.647799 4.200782 2.367892 2.566155 3.799228 1.475912 0.000000 4.091750 3.132685 2.387394 5.443608 3.684692 3.722573 1.396907 2.413249 2.543854 3.016634 0.000000 5.715418 5.478025 3.657808 4.689012 2.420814 4.191928 2.423332 1.395316 3.741120 4.985263 2.799072 0.000000 3.448537 3.093940 1.361952 6.244042 4.176979 4.854962 2.415180 2.779429 3.804967 4.412474 1.396926 2.416188 0.000000 4.452925 4.432981 2.385788 5.932338 3.689673 5.043521 2.792797 2.409250 4.271081 5.228355 2.422388 1.393893 1.395396 0.000000 8.211741 7.272025 6.379918 1.232471 1.388184 1.381093 2.815502 2.438682 2.336588 3.666441 4.211788 3.704635 5.048239 4.847483 0.000000 6.771085 4.960813 5.639822 5.398340 5.053654 3.225023 3.405042 4.633525 2.480236 1.390898 3.622936 5.745964 4.961456 5.878306 4.495192 0.000000 6.442140 5.206290 5.689751 5.382415 5.020414 3.221141 3.404151 4.608652 2.478945 1.390908 3.666596 5.722442 4.990507 5.876238 4.476486 2.415885 0.000000 7.139463 5.238438 6.391886 6.646479 6.412628 4.475256 4.655783 5.951792 3.760019 2.409053 4.641794 7.015089 5.939177 7.006265 5.802973 1.394810 2.789568 0.000000 6.828425 5.471553 6.436098 6.633596 6.386549 4.472506 4.655229 5.932548 3.759237 2.409106 4.676058 6.995947 5.963582 7.004649 5.788554 2.789551 1.394909 2.415682 0.000000 7.166839 5.486952 6.757653 7.183903 6.981968 4.983014 5.168776 6.502953 4.257831 2.781920 5.090941 7.561555 6.383552 7.506338 6.350300 2.415983 2.416041 1.394781 1.394766 0.000000 1.358071 1.355644 1.422231 8.187453 6.323127 6.409928 4.155597 4.960425 5.158589 5.106397 2.785240 4.751880 2.378416 3.612407 6.958007 5.466434 5.261922 5.942957 5.755531 6.078030 0.000000 3.863963 2.495454 2.642820 6.058412 4.552659 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2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13098 0.86129 1.03001 0.89567 1.13477 1.40770 1.39277 0.30931 0.49336 0.47825 1.13098 0.86130 1.02758 0.90388 1.40342 1.27223 1.26144 0.49587 0.39562 0.39267 1.13222 0.85942 0.94158 0.87942 1.13899 1.07494 1.26764 0.30313 0.19745 0.42921 1.13247 0.85923 0.97440 0.83240 1.10677 1.27288 1.01918 0.25559 0.38091 0.36526 1.15911 0.83108 0.82732 0.73802 0.98249 0.99917 1.15874 0.07586 0.21590 0.45542 1.15970 0.83023 0.89180 0.71701 1.12317 0.99402 0.84413 0.12586 -0.01757 0.26246 1.17423 0.81379 0.74884 0.43489 0.92460 0.91368 0.81970 -0.11608 -0.17073 0.22306 1.17429 0.81382 0.76318 0.30173 0.86528 0.94596 0.80289 -0.08404 -0.14062 0.18276 1.17441 0.81367 0.77335 0.43337 0.89878 0.94881 0.72009 0.10504 -0.02375 0.25815 1.17426 0.81377 0.75553 0.39825 0.79896 0.90815 0.93777 0.21579 -0.16922 -0.22407 1.17425 0.81383 0.74470 0.61131 0.91662 0.95850 0.78808 0.09599 0.21309 0.24593 1.17428 0.81406 0.74607 0.54580 0.91484 0.94402 0.79543 0.05834 0.15835 0.24791 1.17431 0.81397 0.77099 0.26389 0.80055 0.94100 0.84814 0.01046 -0.17537 0.19962 1.17434 0.81404 0.75309 0.55132 0.95347 0.91960 0.76367 0.11527 0.08306 0.22197 1.17434 0.81423 0.79129 0.18007 0.87034 0.89151 0.79650 0.14111 0.25606 0.16429 1.17435 0.81397 0.75362 0.53425 0.76533 0.93196 0.93882 0.23371 0.07235 0.17617 1.17435 0.81397 0.75318 0.53439 0.76731 0.93155 0.93734 0.24005 0.07694 0.17730 1.17438 0.81411 0.75659 0.50880 0.75311 0.92776 0.94369 0.23511 0.01791 0.09378 1.17438 0.81411 0.75630 0.50782 0.75467 0.92703 0.94326 0.23702 0.01604 0.09587 1.17438 0.81413 0.75633 0.52251 0.75471 0.94991 0.91950 0.23742 0.14454 -0.03425 1.17462 0.81403 0.80876 0.39179 0.79980 0.74413 0.86768 0.08841 0.08520 0.10772 0.51454 0.18862 0.51657 0.23390 0.49030 0.17353 0.51297 0.21589 0.51866 0.22739 0.51914 0.22861 0.51962 0.24112 0.51984 0.24203 0.51969 0.24132 0.51709 0.26814 3.8170 -0.1913 1.1322 3.9860 -163.0453 -97.7051 -112.9802 -16.3244 4.6310 1.4255 -38.4685 26.8718 11.5967 -16.3244 4.6310 1.4255 73.6663 -25.7715 -0.1950 19.8548 33.2226 2.2716 -8.8031 18.1264 1.1577 3.9241 -5012.5220 -3002.2319 -370.9780 -273.1016 9.6306 -138.2956 -2.5700 2.6862 -2.2069 -1422.0561 -731.7567 -632.7985 11.8964 10.1211 -0.9373 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 0 278.1695063999998 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280884 0.000000 2.248581 2.344145 0.000000 9.682816 8.591896 7.732736 0.000000 7.704963 6.816838 5.622420 2.326143 0.000000 8.001470 6.599423 6.228726 2.360311 2.408861 0.000000 5.683570 4.495539 3.781869 4.121878 2.420524 2.464809 0.000000 6.338665 5.513800 4.233748 3.609703 1.391066 2.842114 1.433183 0.000000 6.755775 5.268772 5.061221 3.563937 2.748931 1.338416 1.474027 2.473747 0.000000 6.790525 4.985544 5.450160 4.755862 4.235013 2.396301 2.596730 3.861328 1.493027 0.000000 4.289187 3.116272 2.498598 5.533643 3.716398 3.775881 1.424833 2.460945 2.565629 3.083996 0.000000 5.867813 5.482483 3.693414 4.769161 2.455621 4.264550 2.478964 1.422599 3.793504 5.064430 2.843871 0.000000 3.578814 3.087877 1.430597 6.312565 4.195493 4.902601 2.441253 2.806824 3.824677 4.480260 1.401776 2.433897 0.000000 4.561444 4.433962 2.395543 6.010902 3.722041 5.113893 2.846520 2.442038 4.317497 5.312841 2.461448 1.399235 1.417344 0.000000 8.474233 7.340956 6.525338 1.258387 1.426343 1.413785 2.868927 2.489935 2.402813 3.730690 4.286349 3.784909 5.110398 4.926241 0.000000 6.290686 4.214667 5.125416 5.950768 5.124436 3.624564 3.153457 4.494071 2.555357 1.422520 3.130830 5.472659 4.419075 5.441517 4.861734 0.000000 7.780752 6.018853 6.646448 5.015519 5.076391 2.853276 3.789864 4.947695 2.504631 1.421516 4.324124 6.227406 5.719745 6.549546 4.243667 2.450651 0.000000 6.866377 4.678717 6.083282 7.108743 6.492669 4.776367 4.535443 5.897808 3.841869 2.458526 4.367474 6.858367 5.598396 6.731303 6.103165 1.411647 2.824986 0.000000 8.241281 6.342270 7.400695 6.349746 6.454031 4.223294 4.994635 6.247071 3.807172 2.457392 5.281512 7.469689 6.665034 7.648063 5.624852 2.826854 1.409013 2.447068 0.000000 7.823644 5.748740 7.155688 7.286718 7.065751 5.022897 5.300447 6.651428 4.333711 2.841888 5.302072 7.745399 6.615781 7.729886 6.429123 2.449778 2.448320 1.413776 1.415657 0.000000 1.405513 1.443492 1.401004 8.362015 6.449779 6.612350 4.324143 5.099239 5.354901 5.406980 2.916648 4.827764 2.428339 3.647128 7.139756 4.973724 6.438134 5.673442 6.981674 6.641609 0.000000 4.068489 2.488029 2.775196 6.160359 4.593256 4.128744 2.178754 3.449954 2.807124 2.757959 1.091986 3.935834 2.177980 3.454215 4.922157 2.518420 3.910148 3.551162 4.634591 4.489437 2.670514 0.000000 6.701459 6.497396 4.561320 4.900226 2.709859 4.899825 3.470316 2.187090 4.659432 6.014952 3.939013 1.095167 3.429692 2.166468 4.131915 6.484034 7.128689 7.883085 8.417169 8.751695 5.771778 5.030987 0.000000 8.326179 7.613775 6.199472 2.499531 1.024083 3.314468 3.357455 2.101307 3.770921 5.254002 4.552916 2.670254 4.807011 4.057482 2.081777 6.123671 6.061068 7.497351 7.445748 8.078816 7.144849 5.499975 2.490510 0.000000 4.513237 4.839708 2.563819 6.933541 4.628027 6.186082 3.939560 3.444819 5.410904 6.379132 3.437619 2.179718 2.169201 1.093559 5.910102 6.425295 7.620832 7.671124 8.689697 8.714856 3.907677 4.339242 2.519105 4.798089 0.000000 5.787005 3.704128 4.467211 6.147251 4.969042 3.952556 2.931933 4.168074 2.794890 2.190662 2.710012 4.948947 3.810683 4.801910 4.986030 1.095054 3.447709 2.167982 3.920770 3.435374 4.496615 2.242118 5.953189 5.911691 5.720985 0.000000 8.377124 6.793745 7.158667 4.399055 4.845192 2.566548 4.017092 4.959492 2.676761 2.167446 4.774411 6.299262 6.122219 6.791335 3.824232 3.434113 1.094202 3.918645 2.185217 3.446812 7.030657 4.541443 7.104553 5.761601 7.869862 4.342615 0.000000 6.816252 4.556272 6.215927 8.034521 7.261881 5.721284 5.222223 6.561214 4.724292 3.447709 4.854255 7.384362 5.930685 7.112176 6.994241 2.172511 3.919961 1.095174 3.441339 2.180309 5.749226 3.991865 8.414530 8.244377 7.968561 2.487250 5.013372 0.000000 9.124163 7.297934 8.374754 6.817143 7.203308 4.891636 5.920240 7.113578 4.675910 3.447407 6.261694 8.372412 7.640531 8.601413 6.245249 3.922093 2.172030 3.440522 1.095250 2.180960 7.898125 5.626331 9.289228 8.164069 9.647643 5.015859 2.518235 4.348291 0.000000 8.443600 6.363019 7.985842 8.317162 8.159330 6.087973 6.374373 7.736811 5.429171 3.937430 6.291265 8.805314 7.562703 8.729155 7.498379 3.442082 3.441004 2.179978 2.182444 1.095549 7.356673 5.411818 9.822250 9.170941 9.686529 4.337562 4.354847 2.513328 2.514684 0.000000 2.068312 2.065699 2.118164 8.009840 6.267136 6.257578 4.148839 5.000648 5.048029 5.073430 2.854421 4.904547 2.677718 3.897388 6.827987 4.861358 5.934723 5.542698 6.492447 6.316352 1.105617 2.522387 5.871138 7.000827 4.298776 4.613785 6.434939 5.783981 7.325595 7.044598 0.000000 0.3455151 0.2422473 0.1483074 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9341 LenP2D= 30490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.07D-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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1035.63417649112 -1035.08487195514 0.549304535985 -1035.63792208041 -0.553050125275 -1035.95239910257 -0.314477022157 -1035.96484728310 -0.012448180529 -1035.97454888838 -0.009701605286 -1035.97553466009 -0.000985771708 -1035.97563246802 -0.000097807928 -1035.97565377313 -0.000021305108 -1035.97565738243 -0.000003609301 -1035.97565625921 0.000001123212 -1035.97565804929 -0.000001790078 -1035.97565805410 -0.000000004806 -1035.97565812918 -0.000000075082 -1035.97565813412 -0.000000004936 -1035.97565813461 -0.000000000493 -1035.97565813468 -0.000000000072 -1035.97565813464 0.000000000039 -1035.97565813 18 1.032704990660e+03 -5.608760537056e+03 1.948042880644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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. 1.50173571e+00 -7.52751181e-02 4.45451880e-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 9 9 8 8 7 7 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 0.040849005 -0.001174919 0.012004288 -0.011391589 0.037353269 -0.034972196 0.040725598 0.007160581 0.002651603 -0.040732746 -0.022857178 0.001127058 0.025826225 0.007136193 -0.000068369 -0.016074122 0.015152915 0.001408883 -0.018726662 0.023201164 0.000147636 -0.013459203 -0.026926683 0.000997960 0.026196317 0.000230656 -0.001572881 0.003928537 -0.012141055 -0.000923811 0.000518369 0.004652019 0.000007985 0.012047422 -0.006348461 -0.001362248 -0.030442036 0.005280319 0.003492906 0.006468525 -0.015548426 -0.000994942 -0.001957879 -0.009729357 -0.000090355 0.000927921 0.001372613 -0.014441831 0.002041620 0.001182164 0.014408422 -0.000578382 0.005975056 -0.009949510 0.000217740 0.005842766 0.010047206 0.000104009 0.013195885 -0.000030738 -0.013078598 -0.029508887 0.015852736 -0.001975711 0.006368319 -0.001692604 -0.000958406 -0.005808903 0.000283621 -0.005150262 -0.005117669 0.000345759 0.005638922 -0.000852439 0.000023403 -0.000634621 -0.004301346 -0.004344077 -0.000590326 -0.004414399 0.004451131 -0.000338650 0.002945844 -0.005560407 -0.000148608 0.002996993 0.005655911 -0.000002281 0.006510433 0.000017322 -0.009250128 -0.001827465 0.003080138 0.040849005 0.013322256 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1036.00329036892 -1036.00339049490 -0.000100125982 -1036.00338905258 0.000001442323 -1036.00347388240 -0.000084829822 -1036.00347243324 0.000001449164 -1036.00347444465 -0.000002011418 -1036.00347441631 0.000000028339 -1036.00347448186 -0.000000065545 -1036.00347448273 -0.000000000871 -1036.00347448283 -0.000000000099 -1036.00347448282 0.000000000007 -1036.00347448282 0.000000000007 -1036.00347448 12 1.031236177268e+03 -5.550678202778e+03 1.920055333256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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 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 -24.307491 -24.297587 -18.847646 -18.745198 -14.069849 -14.016911 -10.135528 -10.035997 -10.008213 -9.998227 -9.990770 -9.961369 -9.953916 -9.952051 -9.951571 -9.936976 -9.927099 -9.924723 -9.923183 -9.921348 -9.920452 -1.168812 -1.106795 -1.027728 -0.976373 -0.905644 -0.860770 -0.818357 -0.792878 -0.741306 -0.724785 -0.706114 -0.691512 -0.665324 -0.632478 -0.618370 -0.601947 -0.567018 -0.554259 -0.550677 -0.530936 -0.524109 -0.516604 -0.503848 -0.487552 -0.472444 -0.450927 -0.433652 -0.431351 -0.426114 -0.417412 -0.412398 -0.397695 -0.394417 -0.388451 -0.380036 -0.377305 -0.364032 -0.362034 -0.360408 -0.354516 -0.349426 -0.339994 -0.330787 -0.324669 -0.321303 -0.314655 -0.284242 -0.265208 -0.243530 -0.240483 -0.232089 -0.220452 -0.217141 -0.123426 -0.074216 -0.068927 -0.053140 -0.032872 0.010517 0.016768 0.028587 0.041376 0.051184 0.071738 0.078444 0.083659 0.086455 0.095274 0.116655 0.119661 0.127151 0.130685 0.135085 0.140486 0.144389 0.154296 0.165252 0.176726 0.179513 0.193233 0.200779 0.204114 0.210496 0.222590 0.223766 0.246316 0.248989 0.256512 0.258455 0.260256 0.269259 0.270091 0.274799 0.277497 0.287500 0.295353 0.298115 0.308296 0.322359 0.327600 0.332678 0.334760 0.341175 0.347341 0.355233 0.356480 0.367419 0.370868 0.376638 0.379483 0.381108 0.386337 0.390158 0.394901 0.399316 0.407642 0.425688 0.432934 0.451467 0.460654 0.465840 0.474919 0.482332 0.489750 0.499567 0.512792 0.521305 0.541565 0.549488 0.556697 0.580698 0.597571 0.599430 0.607839 0.625296 0.632792 0.638120 0.654113 0.668316 0.676486 0.691850 0.716399 0.717800 0.736293 0.741403 0.758029 0.769922 0.798242 0.809308 0.830428 0.845261 0.863379 0.871447 0.882564 0.901017 0.906851 0.912025 0.917090 0.929354 0.948357 0.952637 0.966100 0.972137 0.979409 1.009847 1.030507 1.044674 1.058066 1.080064 1.087416 1.105936 1.123199 1.132312 1.153099 1.162762 1.172589 1.200721 1.258208 1.316740 1.340132 1.379251 1.433594 1.450349 1.485200 1.656454 1.695041 1.777764 1.972623 22.232908 22.309446 22.394264 22.418798 22.496597 22.529117 22.539088 22.558861 22.605236 22.646118 22.660612 22.667458 22.697177 22.753603 22.762384 31.461472 31.531985 41.505859 41.536232 52.884303 52.967553 37.167424 37.168078 29.114424 29.117457 22.043740 22.044446 15.964229 15.957922 15.956273 15.954334 15.954173 15.952658 15.954241 15.954424 15.952386 15.953519 15.954256 15.955960 15.955722 15.955455 15.954498 3.337053 3.864083 2.763814 2.276666 2.166104 1.977264 1.665453 1.528836 1.758706 1.847447 1.650127 1.617120 2.184477 1.726450 1.617078 1.863480 1.445026 1.667035 1.626047 1.461434 1.861831 2.169588 2.431265 1.239946 1.595379 1.485063 1.316810 1.283770 1.421184 1.757180 1.401529 1.386390 1.940761 1.199542 2.597186 2.599561 2.499587 2.437845 2.066295 2.792072 1.191443 2.182947 2.573638 1.382010 1.423461 1.391475 1.835748 1.310796 1.183968 1.390530 2.077940 2.193082 1.968943 1.666983 1.455869 1.802449 1.398670 1.742450 2.337253 2.581051 3.235238 2.023696 2.162257 1.831302 1.650516 1.555764 1.334793 1.911794 1.426526 1.303425 2.005136 1.379992 1.637656 1.502628 1.709718 1.470591 2.375636 1.819989 1.379625 1.522552 1.070731 1.548256 1.332450 1.431402 1.628132 1.554831 1.586403 1.618629 1.376405 1.495713 1.678227 1.513098 1.666795 2.161491 1.748526 1.513499 1.858048 1.579219 1.670474 1.434401 1.636406 1.604804 1.686081 1.779461 1.805921 1.968769 1.517265 2.005197 1.630418 2.311426 1.744157 1.879646 1.997432 1.999970 1.888703 1.800502 2.335910 2.031675 2.020351 1.931687 2.412337 2.089371 2.081209 2.371330 1.931884 2.366841 2.362908 1.914612 2.211304 2.708216 2.528979 2.156022 2.692663 3.055012 2.532388 2.248516 2.322057 2.348593 2.616406 2.470965 2.363466 2.317078 2.683512 2.587782 2.639064 2.786365 2.550179 2.451616 2.874531 2.972717 2.526498 2.813098 2.940490 2.907040 2.697933 2.869624 3.005019 2.852092 2.861989 2.884362 2.907249 2.628962 2.841823 3.083526 3.054166 3.071895 2.998152 3.124846 3.020926 2.803763 2.708627 3.097114 2.998479 2.993840 2.729090 2.701951 2.976120 2.700621 2.872534 2.785278 3.604061 3.101929 4.147390 2.931104 5.105903 5.615614 6.100275 6.216481 57.409746 57.386782 57.402322 57.398935 57.414150 57.408663 57.406185 57.403731 57.404167 57.402561 57.396493 57.398531 57.391471 57.383150 57.381018 80.073973 80.069408 105.844402 105.846061 135.444246 135.439270 1.031236177268D+03 PT4854.500S Fri Jun 2 16:29:20 2017 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 F F O O N N 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 -0.134113 -0.144988 -0.224000 -0.199101 -0.443113 0.069192 0.234022 0.374742 -0.101940 0.390812 -0.562305 -0.399109 0.352448 -0.349833 -0.079744 -0.394535 -0.406368 -0.225244 -0.226501 -0.239172 0.117843 0.296846 0.249533 0.336171 0.271132 0.253942 0.252242 0.239263 0.238124 0.238985 0.214771 0.00000 -14.01691 -10.13553 -10.03600 -10.00821 -9.99823 -9.99077 -9.96137 -9.95392 -9.95205 -9.95157 -9.93698 -9.92710 -9.92472 -9.92318 -9.92135 -9.92045 -1.16881 -1.10679 -1.02773 -0.97637 -0.90564 -0.86077 -0.81836 -0.79288 -0.74131 -0.72479 -0.70611 -0.69151 -0.66532 -0.63248 -0.61837 -0.60195 -0.56702 -0.55426 -0.55068 -0.53094 -0.52411 -0.51660 -0.50385 -0.48755 -0.47244 -0.45093 -0.43365 -0.43135 -0.42611 -0.41741 -0.41240 -0.39770 -0.39442 -0.38845 -0.38004 -0.37730 -0.36403 -0.36203 -0.36041 -0.35452 -0.34943 -0.33999 -0.33079 -0.32467 -0.32130 -0.31465 -0.28424 -0.26521 -0.24353 -0.24048 -0.23209 -0.22045 -0.21714 -0.12343 -0.07422 -0.06893 -0.05314 -0.03287 0.01052 0.01677 0.02859 0.04138 0.05118 0.07174 0.07844 0.08366 0.08645 0.09527 0.11665 0.11966 0.12715 0.13068 0.13509 0.14049 0.14439 0.15430 0.16525 0.17673 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13103 0.86127 1.03146 0.90804 1.08236 1.41015 1.41835 0.31354 0.50161 0.49794 1.13104 0.86129 1.02749 0.92100 1.36758 1.22546 1.31047 0.49855 0.40667 0.44902 1.13231 0.85934 0.94693 0.89090 1.08537 1.09516 1.26862 0.30281 0.22589 0.42456 1.13254 0.85917 0.97782 0.84660 1.08910 1.25120 1.03333 0.28088 0.37872 0.36405 1.15916 0.83107 0.82700 0.75389 0.98674 0.99704 1.13517 0.10545 0.22826 0.42538 1.15976 0.83023 0.88666 0.76749 1.08031 0.97874 0.86460 0.16073 0.03675 0.26702 1.17426 0.81383 0.74466 0.48073 0.91141 0.89927 0.81991 -0.11394 -0.17545 0.23074 1.17436 0.81389 0.76269 0.33792 0.85362 0.93207 0.79551 -0.06988 -0.12946 0.16811 1.17446 0.81373 0.77048 0.44719 0.88081 0.93374 0.72811 0.05100 -0.03392 0.23190 1.17434 0.81385 0.75239 0.45177 0.84727 0.89008 0.86923 0.06809 -0.12040 -0.07459 1.17429 0.81387 0.74496 0.60112 0.89837 0.95929 0.78350 0.07459 0.20560 0.25101 1.17432 0.81410 0.74607 0.55370 0.90035 0.93646 0.79763 0.06338 0.15252 0.24419 1.17441 0.81399 0.76783 0.33424 0.76293 0.92852 0.85184 -0.01514 -0.13840 0.20621 1.17438 0.81406 0.75446 0.56734 0.94589 0.90853 0.76214 0.10582 0.08120 0.22116 1.17447 0.81427 0.78991 0.21961 0.84251 0.87072 0.78731 0.13244 0.24544 0.16516 1.17439 0.81397 0.75245 0.56765 0.81823 0.92491 0.86774 0.22961 0.07368 0.17383 1.17441 0.81397 0.75654 0.56490 0.80762 0.92875 0.86542 0.17721 0.05338 0.21595 1.17441 0.81413 0.75516 0.52820 0.81927 0.91659 0.87028 0.17381 0.02717 0.15577 1.17441 0.81413 0.75539 0.53227 0.82331 0.92051 0.86180 0.19447 0.02265 0.13094 1.17444 0.81414 0.75800 0.53889 0.80677 0.94278 0.84550 0.14037 0.14621 0.06376 1.17476 0.81403 0.80655 0.42040 0.71798 0.72425 0.91517 0.06684 0.07908 0.13158 0.50959 0.18259 0.51209 0.24153 0.48716 0.17840 0.50882 0.21960 0.51625 0.21422 0.51074 0.21563 0.51505 0.24836 0.51504 0.25002 0.51517 0.24910 0.51112 0.27137 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 F F O O N N 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 -0.155741 -0.198573 -0.231890 -0.213402 -0.449158 -0.032297 0.214588 0.361176 0.002501 0.327982 -0.506595 -0.382720 0.313575 -0.334981 -0.041836 -0.396470 -0.358146 -0.234803 -0.229872 -0.230866 0.149364 0.307825 0.246381 0.334440 0.271585 0.269529 0.273630 0.236587 0.234942 0.235732 0.217515 0.00000 1.19476903e+00 -8.23429471e-02 8.92097573e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0368 -0.2093 0.0227 3.0441 -157.2183 -96.9857 -119.0570 -18.3168 9.0502 6.3772 -32.7980 27.4346 5.3634 -18.3168 9.0502 6.3772 26.7080 -17.3149 -12.2643 5.1317 42.7703 0.4659 4.5040 14.1342 -21.2193 -21.4768 -5360.4541 -3062.2548 -388.4207 -211.7641 450.8735 -89.4178 79.4386 293.3782 33.9635 -1441.0523 -804.9794 -690.5401 158.1481 97.2639 15.7188 0 -1036.0034745 3.967E-9 1.047E-4 -24.3844935,20.3969662,3.9875273,-13.6180959,6.7286193,4.7412866 C01 [X(C15H10F2N2O2)] 1.194769 -0.0823429 0.008921 @ -0.000063608 0.000030646 0.000013582 -0.000138443 0.000286705 -0.000227225 -0.000254205 0.000063879 -0.000109158 -0.000206034 -0.000089468 0.000032524 -0.000144403 0.000026243 0.000052939 0.000215168 -0.000047946 -0.000005194 0.000059791 0.000112707 0.000008831 0.000076128 -0.000097406 -0.000041797 -0.000261776 0.000019509 0.000064591 0.000018006 -0.000133604 -0.000026896 -0.000070824 -0.000057292 -0.000037142 -0.000092810 0.000016082 -0.000012967 0.000221131 -0.000023755 0.000061995 0.000066873 0.000031271 0.000025756 0.000173501 0.000120147 -0.000062489 0.000039673 0.000105946 -0.000060349 -0.000009660 0.000063195 0.000039990 0.000018393 -0.000058187 -0.000005399 -0.000004020 0.000012088 -0.000015777 -0.000016204 0.000019784 0.000031802 0.000347502 -0.000384690 0.000297755 0.000019976 0.000050253 0.000007250 0.000007724 -0.000028592 0.000003447 0.000076514 -0.000039178 -0.000001873 -0.000008550 -0.000020884 -0.000004086 0.000004027 -0.000013874 -0.000012169 -0.000008739 -0.000022788 0.000009878 0.000011167 0.000010857 -0.000010319 -0.000012924 0.000002712 0.000012770 -0.000003309 0.000019784 -0.000009835 -0.000060067 0.000025855 -0.000020434 278.1695063999998 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000063255 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H10F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1695063999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8888.inp" -scrdir="/scratch/" chk=000063255-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 000063255 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 19 19 16 16 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000357 0.000109 0.039177 0.009049 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.823519e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1563.3832327579 230 544 230 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 31 31 31 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 0 278.1695063999998 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280884 0.000000 2.248581 2.344145 0.000000 9.682816 8.591896 7.732736 0.000000 7.704963 6.816837 5.622420 2.326144 0.000000 8.001470 6.599423 6.228727 2.360311 2.408861 0.000000 5.683569 4.495538 3.781868 4.121879 2.420524 2.464810 0.000000 6.338665 5.513800 4.233748 3.609703 1.391065 2.842114 1.433183 0.000000 6.755775 5.268772 5.061221 3.563938 2.748931 1.338416 1.474027 2.473746 0.000000 6.790526 4.985545 5.450160 4.755862 4.235013 2.396301 2.596730 3.861329 1.493027 0.000000 4.289187 3.116272 2.498598 5.533643 3.716397 3.775881 1.424833 2.460945 2.565629 3.083996 0.000000 5.867813 5.482483 3.693414 4.769162 2.455620 4.264550 2.478964 1.422599 3.793503 5.064430 2.843871 0.000000 3.578814 3.087876 1.430596 6.312566 4.195493 4.902602 2.441253 2.806825 3.824677 4.480260 1.401777 2.433897 0.000000 4.561443 4.433962 2.395543 6.010902 3.722041 5.113893 2.846520 2.442038 4.317496 5.312841 2.461448 1.399235 1.417343 0.000000 8.474233 7.340956 6.525337 1.258388 1.426343 1.413785 2.868928 2.489935 2.402813 3.730690 4.286349 3.784908 5.110398 4.926240 0.000000 6.290686 4.214668 5.125416 5.950767 5.124435 3.624564 3.153457 4.494071 2.555357 1.422519 3.130830 5.472659 4.419075 5.441516 4.861733 0.000000 7.780752 6.018852 6.646448 5.015519 5.076390 2.853276 3.789864 4.947695 2.504631 1.421516 4.324124 6.227406 5.719745 6.549545 4.243668 2.450650 0.000000 6.866377 4.678717 6.083282 7.108743 6.492668 4.776368 4.535443 5.897808 3.841869 2.458526 4.367475 6.858368 5.598396 6.731303 6.103166 1.411648 2.824986 0.000000 8.241280 6.342270 7.400695 6.349747 6.454031 4.223295 4.994635 6.247071 3.807173 2.457392 5.281512 7.469689 6.665034 7.648063 5.624853 2.826853 1.409014 2.447068 0.000000 7.823644 5.748740 7.155688 7.286718 7.065750 5.022898 5.300446 6.651428 4.333711 2.841888 5.302072 7.745399 6.615781 7.729886 6.429123 2.449778 2.448319 1.413776 1.415656 0.000000 1.405513 1.443491 1.401004 8.362015 6.449778 6.612350 4.324142 5.099239 5.354901 5.406981 2.916648 4.827764 2.428339 3.647127 7.139756 4.973725 6.438133 5.673442 6.981673 6.641609 0.000000 4.068489 2.488029 2.775196 6.160359 4.593256 4.128744 2.178753 3.449955 2.807123 2.757959 1.091986 3.935835 2.177981 3.454215 4.922157 2.518420 3.910148 3.551162 4.634591 4.489437 2.670514 0.000000 6.701459 6.497396 4.561320 4.900226 2.709858 4.899824 3.470316 2.187090 4.659431 6.014951 3.939013 1.095167 3.429692 2.166468 4.131914 6.484033 7.128688 7.883085 8.417168 8.751695 5.771778 5.030987 0.000000 8.326179 7.613775 6.199472 2.499531 1.024084 3.314467 3.357455 2.101307 3.770921 5.254002 4.552916 2.670254 4.807012 4.057483 2.081776 6.123671 6.061068 7.497351 7.445748 8.078816 7.144849 5.499976 2.490510 0.000000 4.513237 4.839708 2.563819 6.933541 4.628026 6.186082 3.939560 3.444819 5.410904 6.379132 3.437618 2.179718 2.169201 1.093559 5.910102 6.425295 7.620831 7.671125 8.689697 8.714855 3.907677 4.339242 2.519105 4.798089 0.000000 5.787005 3.704128 4.467211 6.147252 4.969042 3.952558 2.931933 4.168074 2.794891 2.190663 2.710012 4.948947 3.810684 4.801910 4.986031 1.095055 3.447709 2.167983 3.920771 3.435375 4.496615 2.242119 5.953189 5.911692 5.720984 0.000000 8.377124 6.793745 7.158667 4.399055 4.845191 2.566547 4.017092 4.959492 2.676762 2.167446 4.774411 6.299262 6.122219 6.791334 3.824232 3.434113 1.094203 3.918645 2.185217 3.446813 7.030657 4.541443 7.104552 5.761601 7.869861 4.342616 0.000000 6.816253 4.556272 6.215927 8.034522 7.261881 5.721285 5.222223 6.561214 4.724292 3.447709 4.854256 7.384363 5.930686 7.112176 6.994241 2.172511 3.919961 1.095174 3.441339 2.180309 5.749226 3.991865 8.414530 8.244378 7.968561 2.487251 5.013372 0.000000 9.124163 7.297934 8.374754 6.817143 7.203308 4.891636 5.920239 7.113578 4.675910 3.447407 6.261694 8.372412 7.640531 8.601413 6.245249 3.922092 2.172030 3.440522 1.095250 2.180961 7.898125 5.626331 9.289228 8.164069 9.647642 5.015860 2.518235 4.348291 0.000000 8.443601 6.363019 7.985842 8.317162 8.159330 6.087973 6.374372 7.736811 5.429171 3.937429 6.291265 8.805314 7.562703 8.729155 7.498379 3.442082 3.441004 2.179978 2.182444 1.095549 7.356673 5.411818 9.822250 9.170941 9.686529 4.337562 4.354847 2.513328 2.514684 0.000000 2.068312 2.065699 2.118164 8.009841 6.267136 6.257578 4.148838 5.000648 5.048029 5.073431 2.854422 4.904547 2.677718 3.897387 6.827987 4.861359 5.934723 5.542698 6.492447 6.316353 1.105617 2.522387 5.871138 7.000827 4.298776 4.613785 6.434939 5.783982 7.325596 7.044598 0.000000 C15H10F2N2O2 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 0 278.1695063999998 AuxInfo=1/0/N:20,18,19,16,17,14,12,11,10,13,7,8,9,21,15,1,2,5,6,4,3/E:(2,3)(4,5)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.2,20.1/rA:31FFOO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s9;s7;s8;s3s11;s12s13;s4s5s6;s10;s10;s16;s17;s18s19;s1s2s3;s11;s12;s5;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3455151 0.2422473 0.1483074 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= 10731 NPrTT= 56416 LenC2= 9341 LenP2D= 30490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.07D-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= 31 MxSgA2= 31. 1 Closed 1 0 1 -1035.67496930952 -1035.07952911008 0.595440199437 -1035.65346972465 -0.573940614569 -1035.98980122586 -0.336331501207 -1035.99625481137 -0.006453585509 -1036.00228652400 -0.006031712634 -1036.00330973880 -0.001023214804 -1036.00341314242 -0.000103403617 -1036.00345395566 -0.000040813237 -1036.00347820005 -0.000024244395 -1036.00351055537 -0.000032355317 -1036.00351751449 -0.000006959114 -1036.00347851825 0.000038996235 -1036.00347782360 0.000000694649 -1036.00347890492 -0.000001081321 -1036.00347898718 -0.000000082257 -1036.00347900988 -0.000000022697 -1036.00347901189 -0.000000002015 -1036.00347901202 -0.000000000127 -1036.00347901206 -0.000000000046 -1036.00347901208 -0.000000000020 -1036.00347901 21 1.031236141741e+03 -5.550678172556e+03 1.920055319045e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035374. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.20D-14 1.04D-09 XBig12= 7.18D+02 1.32D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.20D-14 1.04D-09 XBig12= 2.70D+02 3.02D+00. 93 vectors produced by pass 2 Test12= 1.20D-14 1.04D-09 XBig12= 9.42D-01 6.62D-02. 93 vectors produced by pass 3 Test12= 1.20D-14 1.04D-09 XBig12= 9.23D-04 2.63D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.04D-09 XBig12= 1.92D-07 3.07D-05. 23 vectors produced by pass 5 Test12= 1.20D-14 1.04D-09 XBig12= 2.46D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.04D-09 XBig12= 4.16D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.528 0.021 252.460 -22.521 -1.673 96.000 519.541 -32.203 487.800 -77.173 0.664 173.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2531.200S Fri Jun 2 16:40:06 2017 -24.30749 -24.29757 -18.84765 -18.74520 -14.06986 -14.01691 -10.13553 -10.03600 -10.00822 -9.99823 -9.99077 -9.96137 -9.95392 -9.95206 -9.95157 -9.93697 -9.92710 -9.92472 -9.92318 -9.92135 -9.92045 -1.16881 -1.10679 -1.02773 -0.97638 -0.90565 -0.86077 -0.81836 -0.79288 -0.74131 -0.72479 -0.70611 -0.69151 -0.66532 -0.63248 -0.61837 -0.60195 -0.56702 -0.55426 -0.55068 -0.53094 -0.52411 -0.51660 -0.50385 -0.48755 -0.47244 -0.45093 -0.43365 -0.43135 -0.42611 -0.41741 -0.41240 -0.39770 -0.39442 -0.38845 -0.38003 -0.37730 -0.36403 -0.36204 -0.36041 -0.35451 -0.34943 -0.33999 -0.33079 -0.32467 -0.32130 -0.31465 -0.28425 -0.26521 -0.24353 -0.24048 -0.23209 -0.22045 -0.21714 -0.12343 -0.07421 -0.06893 -0.05314 -0.03287 0.01052 0.01676 0.02859 0.04137 0.05118 0.07174 0.07844 0.08366 0.08645 0.09527 0.11666 0.11966 0.12715 0.13068 0.13507 0.14050 0.14439 0.15430 0.16525 0.17672 0.17951 0.19323 0.20078 0.20408 0.21050 0.22257 0.22377 0.24632 0.24898 0.25652 0.25846 0.26025 0.26927 0.27009 0.27479 0.27750 0.28748 0.29534 0.29811 0.30832 0.32237 0.32758 0.33269 0.33477 0.34118 0.34734 0.35524 0.35648 0.36739 0.37087 0.37662 0.37949 0.38104 0.38633 0.39018 0.39488 0.39933 0.40763 0.42569 0.43295 0.45145 0.46064 0.46584 0.47490 0.48237 0.48973 0.49955 0.51281 0.52131 0.54160 0.54949 0.55671 0.58070 0.59758 0.59944 0.60783 0.62528 0.63278 0.63812 0.65414 0.66833 0.67650 0.69185 0.71638 0.71780 0.73630 0.74140 0.75803 0.76993 0.79823 0.80932 0.83043 0.84525 0.86339 0.87144 0.88257 0.90101 0.90687 0.91202 0.91710 0.92933 0.94837 0.95264 0.96610 0.97216 0.97942 1.00980 1.03053 1.04467 1.05809 1.08011 1.08740 1.10591 1.12324 1.13233 1.15312 1.16275 1.17261 1.20073 1.25821 1.31672 1.34014 1.37925 1.43357 1.45036 1.48521 1.65644 1.69504 1.77776 1.97260 22.23291 22.30945 22.39426 22.41880 22.49659 22.52911 22.53909 22.55886 22.60524 22.64611 22.66061 22.66746 22.69718 22.75360 22.76239 31.46146 31.53199 41.50586 41.53623 52.88431 52.96756 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 F F O O N N 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 -0.155731 -0.198565 -0.231854 -0.213412 -0.449230 -0.032352 0.214437 0.361265 0.002557 0.327881 -0.506497 -0.382762 0.313515 -0.334918 -0.041739 -0.396514 -0.358052 -0.234772 -0.229889 -0.230834 0.149317 0.307827 0.246388 0.334444 0.271563 0.269566 0.273602 0.236576 0.234948 0.235703 0.217532 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 F F O O N N C C C C C C C C C C C C C C C -0.155731 -0.198565 -0.231854 -0.213412 -0.114786 -0.032352 0.214437 0.361265 0.002557 0.327881 -0.198670 -0.136374 0.313515 -0.063355 -0.041739 -0.126948 -0.084450 0.001804 0.005059 0.004868 0.366848 0.00000 -1.18457019e+00 -4.44001499e-02 -1.70366129e-01 2.36527958e+02 2.14300314e-02 2.52459966e+02 -2.25205228e+01 -1.67260623e+00 9.59995399e+01 -5.9831 -1.3111 -0.0007 -0.0003 0.0005 3.7337 23.9732 46.6097 49.8942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8770 46.5702 49.8844 58.5273 77.5223 95.4844 109.2718 173.1888 183.5506 219.5269 247.4371 273.3766 289.7910 333.2770 364.2818 382.9856 406.2148 434.1424 450.5809 468.1268 486.1441 514.8216 549.6126 561.2300 607.5459 616.4642 620.8059 653.2792 665.4653 687.2014 704.0541 731.1938 744.3870 766.3731 792.5160 826.3637 829.3206 858.4027 874.9098 901.8151 911.7644 915.1810 945.1815 957.9153 970.9832 987.8351 989.3585 1003.3821 1028.1850 1035.6481 1046.2491 1088.0882 1101.5141 1126.0451 1174.5964 1175.9517 1194.0410 1196.7830 1257.1675 1286.7122 1291.4696 1311.0908 1321.0736 1330.0072 1375.5023 1381.4800 1412.5465 1418.8829 1435.5487 1472.5948 1482.4980 1525.4641 1582.0304 1591.5725 1608.8921 1625.7406 1637.8156 3051.6924 3131.5270 3140.2301 3146.1887 3151.7469 3163.5362 3173.6822 3178.8332 3180.2164 3519.0661 9.4931 9.3152 5.6947 6.2344 5.0624 6.9256 8.1132 5.5726 7.5200 8.8536 5.4568 7.9900 8.1571 6.7428 5.8997 6.8851 2.8858 4.1075 6.7987 8.3826 4.7080 6.9041 4.4002 5.8010 7.0312 6.6437 7.5639 2.5522 5.8575 2.8251 1.8215 5.1809 2.6200 2.9952 2.7161 4.5595 1.8295 1.2738 7.8346 1.9364 3.1203 5.4614 1.4535 1.3478 4.3487 1.7696 3.1353 1.3287 2.2145 6.5353 4.4579 1.6982 4.2938 1.6392 2.0432 1.0813 1.1734 2.8000 1.6635 1.4409 1.2772 1.5023 1.4756 2.6852 2.6089 7.3515 5.3857 5.7623 2.3520 2.9819 2.4024 5.5846 5.9993 8.0181 5.9947 7.2038 6.1336 1.0880 1.0852 1.0886 1.0901 1.0933 1.0966 1.1002 1.0937 1.0947 1.0774 0.0032 0.0119 0.0083 0.0126 0.0179 0.0372 0.0571 0.0985 0.1493 0.2514 0.1968 0.3518 0.4036 0.4413 0.4613 0.5950 0.2806 0.4561 0.8132 1.0823 0.6556 1.0781 0.7831 1.0766 1.5291 1.4876 1.7175 0.6417 1.5283 0.7861 0.5320 1.6320 0.8554 1.0365 1.0051 1.8345 0.7413 0.5530 3.5334 0.9279 1.5283 2.6950 0.7651 0.7287 2.4156 1.0174 1.8082 0.7881 1.3794 4.1299 2.8751 1.1846 3.0695 1.2246 1.6608 0.8810 0.9857 2.3629 1.5491 1.4055 1.2551 1.5215 1.5173 2.7986 2.9082 8.2664 6.3314 6.8350 2.8557 3.8098 3.1108 7.6568 8.8467 11.9666 9.1427 11.2180 9.6938 5.9700 6.2701 6.3245 6.3578 6.3985 6.4659 6.5289 6.5114 6.5233 7.8608 2.6566 3.7839 1.2622 3.9221 0.5537 0.4366 1.7615 4.3710 3.4647 0.2100 1.3456 0.7942 5.7298 0.9924 0.7346 1.4762 0.9759 2.1616 6.8910 5.3266 0.9634 0.3094 7.2361 20.7341 6.6925 2.1071 16.2418 25.0001 2.0213 10.4196 59.2359 3.4540 18.1163 50.9462 21.4135 15.8597 68.6656 9.9387 22.4652 7.9255 76.7273 110.3146 6.2552 0.2842 7.5639 5.0920 0.8683 0.9569 7.0865 89.6164 539.7839 28.0732 38.8787 5.9022 138.1200 5.8959 22.2608 131.7270 10.1491 56.3857 66.5805 55.1014 7.6737 133.3916 51.2746 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