Gaussian 09 GINC-KIMIK2031 CBGUSER 000063243 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 289.1772031999998 0 1 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6597.inp" -scrdir="/scratch/" chk=000063243.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 000063243 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 19 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 19 11 7 7 8 10 11 10 12 13 13 14 11 12 15 16 17 18 21 23 19 24 25 26 27 20 28 22 29 20 30 22 31 32 1.3395 1.2289 1.2532 1.2531 1.4372 1.397 1.411 1.2976 1.3985 1.4233 1.3908 1.3909 1.4781 1.3948 1.3999 1.515 1.3997 1.3948 1.395 1.0867 1.3941 1.0864 1.0933 1.0931 1.094 1.3957 1.0873 1.3949 1.0871 1.3928 1.086 1.3948 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 3 3 4 5 5 13 11 11 12 5 5 6 2 2 5 6 6 9 7 7 8 8 8 21 9 9 19 10 10 10 25 25 26 12 12 20 13 13 22 1 1 15 17 17 19 14 14 22 18 18 21 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 12 4 13 13 13 14 14 12 15 15 6 16 16 5 9 9 9 17 17 8 18 18 21 23 23 19 24 24 25 26 27 26 27 27 20 28 28 22 29 29 15 20 20 19 30 30 22 31 31 21 32 32 122.1089 117.0146 120.8441 118.8767 122.3009 118.8456 118.8535 120.9018 118.5177 120.5805 118.6624 120.6352 120.6911 123.9605 120.2037 115.7862 126.1908 118.2707 115.4722 122.0868 118.9487 118.9537 121.4556 118.8327 119.7116 119.706 120.8966 119.3974 119.7827 121.413 118.8041 109.9664 109.9159 110.7207 108.9423 108.5797 108.6736 120.6036 120.2092 119.1868 120.0043 122.287 117.7087 120.0031 120.0134 119.9834 119.9856 119.9964 120.0179 119.9986 119.9992 120.0023 119.999 120.0386 119.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 11 11 8 8 10 10 12 12 10 10 3 3 4 4 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 12 12 5 5 5 6 6 6 6 6 9 9 7 7 8 8 8 8 23 23 9 9 24 24 12 12 28 28 13 13 29 29 1 1 15 15 14 14 31 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 13 13 13 13 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 13 14 13 14 6 16 6 16 2 9 2 9 5 16 9 17 8 18 8 18 7 18 7 18 21 23 21 23 2 5 2 5 6 17 6 17 19 24 19 24 25 26 27 25 26 27 20 28 20 28 22 29 22 29 22 31 22 31 1 20 1 20 19 30 19 30 21 32 21 32 17 30 17 30 18 32 18 32 92.1129 -87.9443 -89.943 89.9997 174.3764 -8.2967 -3.4902 173.8366 0.8951 -176.0757 178.8668 1.896 1.9363 -175.498 1.0653 179.8522 179.9789 -0.0145 -0.0314 179.9753 -0.0438 179.9495 -179.9853 0.008 -179.9487 0.057 -0.0058 179.9999 -176.3624 0.8619 2.4196 179.644 -2.4076 178.8055 178.8111 0.0242 -178.8124 1.0304 -0.0552 179.7876 59.2407 -60.6914 179.2325 -123.2215 116.8463 -3.2298 -178.8579 0.9074 -0.0324 179.7328 179.9867 -0.0076 -0.0067 179.9989 0.0024 -179.9868 179.9968 0.0076 179.9813 0.094 0.1345 -179.7528 0.0718 179.9691 -179.6958 0.2015 0.0034 179.998 179.998 -0.0074 -179.9897 0.1131 -0.1024 -179.9997 -0.0012 -179.9958 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 177 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 10199 LenP2D= 33465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.40D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00431 0.00846 0.01262 0.01486 0.01744 0.01774 0.01888 0.01954 0.02043 0.02104 0.02120 0.02125 0.02126 0.02153 0.02157 0.02157 0.02162 0.02163 0.02169 0.02174 0.02177 0.02203 0.02268 0.02739 0.04183 0.07051 0.07425 0.10569 0.14438 0.15941 0.15987 0.15997 0.16000 0.16001 0.16002 0.16028 0.16087 0.16184 0.21518 0.21997 0.22506 0.22689 0.24071 0.24431 0.24759 0.24896 0.24931 0.24988 0.25002 0.25005 0.25124 0.25387 0.26258 0.26615 0.30967 0.33879 0.34374 0.34487 0.34684 0.35139 0.35149 0.35194 0.35241 0.35267 0.35271 0.35342 0.38241 0.39646 0.40090 0.40369 0.41961 0.42137 0.42465 0.44441 0.45031 0.45171 0.45854 0.46116 0.46309 0.46476 0.46538 0.46784 0.51400 0.52683 0.63361 0.66453 0.79171 0.82136 0.91650 RFO step: Lambda=-8.43127238D-07. 1 2 3 0.00210352 0.00000174 0.00000000 0.00000206 0.00000183 0.00000183 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 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 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 2.65828 2.38876 2.43542 2.44155 2.73947 2.68144 2.72080 2.49691 2.65762 2.80473 2.68306 2.66638 2.78120 2.70623 2.67975 2.84622 2.68983 2.66681 2.66744 2.06868 2.63679 2.06663 2.08699 2.08885 2.07685 2.65118 2.06597 2.66162 2.06622 2.67489 2.06689 2.67175 2.06843 2.06784 2.11827 2.01993 2.14480 2.07396 2.16672 2.05158 2.06457 2.15035 2.06567 2.06417 2.08870 2.08631 2.10818 2.13770 2.05648 2.08886 2.10335 2.19443 1.98537 2.13394 2.06978 2.07942 2.12794 2.03840 2.11684 2.11069 2.06650 2.10579 2.05743 2.09540 2.13036 1.96292 1.92437 1.88540 1.88224 1.90635 1.90186 2.10167 2.06257 2.11894 2.08767 2.07108 2.12442 2.07681 2.05864 2.14773 2.07194 2.12366 2.08758 2.09496 2.08906 2.09904 2.09163 2.09040 2.10111 1.69875 -1.52756 -1.42285 1.63403 3.09684 -0.06280 -0.06621 3.05735 0.03445 -3.09809 -3.08681 0.06383 0.02177 -3.10146 0.01764 -3.13445 2.68273 -0.46062 -0.48453 2.65530 -0.08178 3.06165 -3.13872 0.00470 -3.08663 0.03354 -0.02551 3.09466 3.12647 -0.02473 -0.01445 3.11754 -0.01473 3.13742 3.12618 -0.00486 -3.13628 0.00553 0.00600 -3.13538 1.02250 -1.07896 3.12767 -2.13661 2.04512 -0.03144 -3.13070 0.00581 0.00073 3.13724 -3.12274 0.02447 0.01711 -3.11887 0.02452 -3.13465 -3.09517 0.02884 3.13874 -0.00319 -0.00308 3.13818 0.00205 3.13978 -3.13429 0.00343 -0.01831 3.13351 3.11750 -0.01387 3.14045 0.00264 -0.00082 -3.13862 -0.00214 3.12916 -3.12606 0.00524 0.00022 -0.00030 -0.00021 -0.00024 -0.00005 -0.00018 0.00024 0.00007 0.00001 0.00011 -0.00011 0.00009 0.00008 -0.00006 0.00007 0.00007 0.00010 0.00005 -0.00001 0.00000 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00007 0.00001 0.00007 0.00001 0.00000 0.00003 0.00003 -0.00006 0.00002 0.00006 0.00008 -0.00015 -0.00012 0.00009 0.00003 0.00002 -0.00003 0.00001 0.00005 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00002 -0.00016 0.00015 0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00010 0.00009 -0.00007 -0.00007 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00061 -0.00017 -0.00025 -0.00032 -0.00027 -0.00030 0.00037 0.00005 -0.00018 0.00018 -0.00019 0.00017 -0.00003 -0.00013 0.00022 0.00000 0.00019 0.00006 -0.00009 -0.00001 -0.00025 -0.00004 0.00005 -0.00008 0.00000 -0.00013 0.00000 -0.00006 -0.00004 0.00006 -0.00004 0.00004 -0.00001 -0.00002 0.00019 0.00001 -0.00022 0.00010 -0.00008 0.00021 -0.00018 0.00009 0.00003 -0.00010 -0.00002 0.00008 -0.00006 0.00008 0.00001 -0.00009 -0.00003 -0.00003 0.00006 -0.00004 -0.00007 0.00010 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0.00035 0.00004 0.00009 0.00024 -0.00001 0.00004 0.00014 -0.00006 0.00001 0.00024 0.00008 -0.00002 0.00004 0.00001 0.00004 0.00002 0.00001 0.00009 -0.00004 -0.00001 0.00000 0.00003 0.00001 0.00010 0.00004 0.00011 0.00002 0.00002 -0.00006 0.00013 -0.00008 -0.00006 0.00028 -0.00004 -0.00024 -0.00035 0.00026 0.00013 0.00009 -0.00017 0.00008 0.00015 -0.00006 -0.00008 -0.00003 0.00014 -0.00012 -0.00003 0.00002 0.00001 -0.00012 0.00020 -0.00008 -0.00006 0.00007 -0.00002 -0.00007 0.00014 -0.00007 0.00021 0.00007 -0.00022 -0.00016 -0.00004 0.00014 -0.00006 0.00003 0.00003 0.00003 0.00022 -0.00024 0.00005 -0.00005 0.00001 0.00003 0.00004 -0.00007 -0.00004 0.00007 -0.00003 0.00003 0.00001 -0.00003 0.00092 0.00136 0.00097 0.00141 -0.00096 -0.00052 -0.00101 -0.00057 0.00007 0.00064 0.00012 0.00069 0.00071 0.00026 -0.00018 -0.00032 -0.00055 -0.00090 -0.00050 -0.00085 -0.00034 0.00002 -0.00078 -0.00041 -0.00010 -0.00034 0.00029 0.00005 0.00042 -0.00018 0.00027 -0.00034 -0.00007 0.00007 0.00009 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0.00013 -0.00011 0.00001 -0.00032 0.00031 -0.00012 0.00029 -0.00016 0.00002 0.00008 -0.00010 -0.00001 0.00015 -0.00014 0.00175 0.00253 0.00262 0.00340 0.00034 0.00101 -0.00058 0.00009 0.00021 0.00012 0.00108 0.00099 0.00020 -0.00048 -0.00033 -0.00048 0.00178 0.00137 -0.00002 -0.00043 0.00005 0.00048 -0.00073 -0.00031 -0.00044 -0.00060 0.00028 0.00012 -0.00119 -0.00110 -0.00079 -0.00070 0.00083 0.00098 0.00042 0.00058 -0.00062 -0.00042 -0.00021 -0.00001 0.00107 0.00109 0.00078 0.00172 0.00174 0.00143 -0.00034 -0.00021 -0.00049 -0.00036 0.00057 0.00054 0.00017 0.00013 -0.00012 -0.00022 0.00004 -0.00006 -0.00028 -0.00026 -0.00049 -0.00047 0.00004 0.00001 -0.00009 -0.00012 0.00000 -0.00025 0.00004 -0.00021 0.00037 0.00040 0.00035 0.00038 -0.00003 0.00023 0.00007 0.00033 2.65896 2.38839 2.43506 2.44118 2.73921 2.68094 2.72153 2.49700 2.65752 2.80515 2.68285 2.66659 2.78131 2.70604 2.67998 2.84646 2.69011 2.66686 2.66739 2.06868 2.63658 2.06660 2.08706 2.08886 2.07682 2.65104 2.06597 2.66159 2.06619 2.67505 2.06688 2.67190 2.06845 2.06784 2.11840 2.02007 2.14451 2.07402 2.16692 2.05176 2.06415 2.15009 2.06596 2.06420 2.08878 2.08620 2.10820 2.13794 2.05644 2.08868 2.10328 2.19454 1.98533 2.13387 2.06973 2.07954 2.12753 2.03876 2.11690 2.11063 2.06667 2.10569 2.05720 2.09548 2.13051 1.96286 1.92472 1.88533 1.88207 1.90619 1.90199 2.10157 2.06239 2.11921 2.08765 2.07120 2.12432 2.07682 2.05832 2.14804 2.07181 2.12395 2.08742 2.09497 2.08914 2.09894 2.09162 2.09056 2.10096 1.70050 -1.52503 -1.42023 1.63742 3.09718 -0.06179 -0.06678 3.05743 0.03466 -3.09797 -3.08573 0.06483 0.02197 -3.10194 0.01732 -3.13493 2.68452 -0.45924 -0.48455 2.65487 -0.08173 3.06213 -3.13946 0.00440 -3.08707 0.03294 -0.02523 3.09479 3.12528 -0.02583 -0.01524 3.11685 -0.01390 3.13840 3.12660 -0.00428 -3.13689 0.00511 0.00579 -3.13539 1.02357 -1.07786 3.12845 -2.13489 2.04686 -0.03001 -3.13104 0.00560 0.00024 3.13688 -3.12216 0.02501 0.01728 -3.11874 0.02440 -3.13487 -3.09514 0.02878 3.13845 -0.00345 -0.00356 3.13772 0.00209 3.13979 -3.13438 0.00332 -0.01830 3.13326 3.11754 -0.01408 3.14082 0.00304 -0.00047 -3.13825 -0.00217 3.12939 -3.12598 0.00557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000296 0.000059 0.008003 0.002104 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.265991e-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 1 2 3 4 5 5 5 6 6 7 8 8 9 9 9 10 12 13 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 19 11 7 7 8 10 11 10 12 13 13 14 11 12 15 16 17 18 21 23 19 24 25 26 27 20 28 22 29 20 30 22 31 32 1.4067 1.2641 1.2888 1.292 1.4497 1.419 1.4398 1.3213 1.4063 1.4842 1.4198 1.411 1.4717 1.4321 1.4181 1.5062 1.4234 1.4112 1.4116 1.0947 1.3953 1.0936 1.1044 1.1054 1.099 1.4029 1.0933 1.4085 1.0934 1.4155 1.0938 1.4138 1.0946 1.0943 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 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 8 8 10 10 3 3 4 5 5 13 11 11 12 5 5 6 2 2 5 6 6 9 7 7 8 8 8 21 9 9 19 10 10 10 25 25 26 12 12 20 13 13 22 1 1 15 17 17 19 14 14 22 18 18 21 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 11 11 12 4 13 13 13 14 14 12 15 15 6 16 16 5 9 9 9 17 17 8 18 18 21 23 23 19 24 24 25 26 27 26 27 27 20 28 28 22 29 29 15 20 20 19 30 30 22 31 31 21 32 32 121.3677 115.7337 122.8882 118.8294 124.1441 117.547 118.2911 123.2059 118.3541 118.2681 119.6737 119.5366 120.7897 122.4814 117.8279 119.6827 120.5129 125.7316 113.7533 122.2655 118.5897 119.1421 121.9222 116.7918 121.2859 120.9339 118.4018 120.6528 117.8818 120.0578 122.0604 112.4671 110.258 108.0256 107.8447 109.226 108.9688 120.4166 118.1767 121.4061 119.615 118.6639 121.7204 118.9927 117.9516 123.0557 118.7132 121.6767 119.6097 120.0322 119.6942 120.2659 119.8417 119.7712 120.3845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 8 8 11 11 8 8 10 10 12 12 10 10 3 3 4 4 5 5 14 14 5 5 13 13 12 12 15 15 11 11 15 15 11 11 12 12 5 5 5 6 6 6 6 6 9 9 7 7 8 8 8 8 23 23 9 9 24 24 12 12 28 28 13 13 29 29 1 1 15 15 14 14 31 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 8 8 8 8 10 10 10 10 11 11 11 11 10 10 12 12 13 13 13 13 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 13 14 13 14 6 16 6 16 2 9 2 9 5 16 9 17 8 18 8 18 7 18 7 18 21 23 21 23 2 5 2 5 6 17 6 17 19 24 19 24 25 26 27 25 26 27 20 28 20 28 22 29 22 29 22 31 22 31 1 20 1 20 19 30 19 30 21 32 21 32 17 30 17 30 18 32 18 97.3312 -87.5228 -81.5232 93.6229 177.4356 -3.598 -3.7934 175.173 1.9741 -177.5075 -176.861 3.6574 1.2475 -177.7003 1.0109 -179.5906 153.7094 -26.3914 -27.7616 152.1377 -4.6857 175.4195 -179.8357 0.2695 -176.851 1.9219 -1.4617 177.3112 179.1335 -1.4166 -0.8277 178.6222 -0.8439 179.7608 179.1168 -0.2785 -179.6954 0.3168 0.3438 -179.6439 58.5848 -61.8196 179.2024 -122.4189 117.1767 -1.8013 -179.3759 0.333 0.0417 179.7506 -178.9196 1.4019 0.9804 -178.6982 1.4049 -179.6021 -177.3404 1.6527 179.8363 -0.1828 -0.1762 179.8047 0.1176 179.896 -179.5818 0.1966 -1.049 179.5371 178.6194 -0.7945 179.9344 0.1513 -0.0467 -179.8298 -0.1227 179.2876 -179.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.1772031999998 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.013279 0.000000 8.782772 4.776575 0.000000 6.823781 3.423975 2.195296 0.000000 6.068019 2.355648 4.124217 2.492074 0.000000 5.541789 4.076742 5.710381 3.685457 2.379215 0.000000 7.811590 3.737890 1.253228 1.253133 2.871650 4.551201 0.000000 7.291122 2.804417 3.577687 2.755198 1.437190 3.684541 2.454768 0.000000 3.640696 2.327150 5.731288 3.693374 2.443281 2.444115 4.579292 3.757174 0.000000 6.293332 3.597210 4.744127 2.954084 1.396960 1.297644 3.553052 2.480184 2.766547 0.000000 4.868182 1.228924 4.668070 2.916600 1.411027 2.849348 3.484954 2.428733 1.478074 2.442074 0.000000 4.143886 3.572366 6.156572 4.004368 2.754464 1.398485 4.994677 4.189445 1.394832 2.322155 2.471437 0.000000 8.049526 3.454532 2.305950 2.305964 2.460242 4.563977 1.423283 1.390769 4.619627 3.362055 3.286120 5.090264 0.000000 7.938771 3.444055 4.721925 4.145047 2.430811 4.444852 3.726597 1.390893 4.532801 3.298037 3.254729 4.958554 2.416005 0.000000 2.367605 2.776613 6.648928 4.698799 3.738027 3.720300 5.591932 4.925490 1.399934 4.165660 2.500665 2.428722 5.708291 5.624964 0.000000 7.765224 4.877525 4.788560 3.481723 2.525112 2.385282 3.781058 2.930180 4.277884 1.515013 3.826913 3.690402 3.523610 3.568854 5.675559 0.000000 3.637405 4.731759 7.378707 5.188821 4.153860 2.410367 6.270902 5.588150 2.407283 3.588753 3.754258 1.399707 6.468917 6.311972 2.787049 4.791125 0.000000 9.300548 4.477608 2.703386 3.559941 3.732190 5.863103 2.426065 2.408832 5.925371 4.609850 4.523261 6.437429 1.394765 2.789713 6.958985 4.521414 7.826844 0.000000 1.339516 4.168574 7.790595 5.738941 4.859440 4.202333 6.752771 6.155721 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5.257018 8.484004 3.435910 8.868355 9.272436 1.094567 2.181040 2.512047 7.573414 4.445918 5.389227 6.210783 9.008609 4.356911 10.321403 0.000000 10.885356 5.717980 4.823224 5.717793 5.385910 7.580036 4.636169 3.938910 7.544984 6.285062 6.102624 8.143386 3.428717 3.440987 8.513479 6.007653 9.564907 2.170650 9.842535 10.340890 2.182047 1.094253 4.352032 8.332675 5.463028 5.656240 7.037333 10.130469 2.526796 11.429621 2.518983 0.000000 0.5716410 0.1729339 0.1666822 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 10174 LenP2D= 33221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1065.46634861147 -1065.51370914952 -0.047360538055 -1063.96460703559 1.549102113929 -1065.69705425881 -1.732447223215 -1065.89236852902 -0.195314270215 -1065.95970657500 -0.067338045978 -1065.96781619889 -0.008109623886 -1065.97166666113 -0.003850462244 -1065.97353261623 -0.001865955095 -1065.97363955263 -0.000106936400 -1065.97371837279 -0.000078820165 -1065.97374322915 -0.000024856360 -1065.97376414881 -0.000020919654 -1065.97377037494 -0.000006226133 -1065.97374329810 0.000027076837 -1065.97374358907 -0.000000290966 -1065.97374340824 0.000000180828 -1065.97374361505 -0.000000206811 -1065.97374374227 -0.000000127216 -1065.97374374595 -0.000000003682 -1065.97374374636 -0.000000000413 -1065.97374374640 -0.000000000041 -1065.97374374638 0.000000000017 -1065.97374375 23 1.062603386338e+03 -6.012848221111e+03 2.124019701650e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70760872e+00 1.15711302e+00 -1.76387886e+00 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 9 8 8 8 7 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 -0.035015777 -0.033016237 0.000261289 0.035349482 -0.045813791 -0.006607899 0.037996587 -0.012599250 0.032612993 -0.046955882 0.011826847 0.014343186 -0.000648739 -0.003204921 -0.015377926 -0.021333025 0.006065909 0.002330450 -0.000147226 -0.001583550 0.002342619 -0.020660189 0.008659436 -0.002009455 0.012811573 -0.002435402 -0.000422927 0.015076850 0.024899754 0.005551552 -0.040774470 0.019341147 0.002273003 -0.002191440 0.017591979 0.001953218 0.017596428 -0.003579124 -0.015698622 -0.000399764 0.001054459 -0.009880687 -0.005278402 -0.015132405 -0.000514329 0.002374944 -0.011159274 -0.006153695 -0.014450851 0.007319982 0.001021897 0.017778746 -0.004999695 0.003073106 0.039873443 0.023023274 -0.001367134 -0.010750462 0.013781934 0.001595733 0.003329914 0.000255512 -0.011555879 0.007575526 -0.001888168 0.000090230 -0.005996541 0.000964293 -0.001150242 0.005371915 -0.004404663 -0.000600299 0.008301642 0.002138624 -0.004634364 0.006661231 -0.000111354 0.005608213 -0.005366297 -0.000927193 0.000315627 0.002089370 0.004704864 0.000268010 -0.002950047 -0.000033567 0.007698273 -0.006173984 0.000798967 0.000571673 0.001506753 -0.000033648 -0.005851839 0.005398692 -0.001504740 -0.000085775 0.046955882 0.014585601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1066.00061956175 -1066.00093208594 -0.000312524194 -1066.00092478237 0.000007303576 -1066.00093277582 -0.000007993454 -1066.00093135311 0.000001422708 -1066.00098028247 -0.000048929360 -1066.00096923480 0.000011047675 -1066.00098061031 -0.000011375513 -1066.00098104537 -0.000000435063 -1066.00098120381 -0.000000158433 -1066.00098120903 -0.000000005222 -1066.00098120924 -0.000000000209 -1066.00098120936 -0.000000000121 -1066.00098120934 0.000000000014 -1066.00098121 14 1.061160131529e+03 -5.956752671419e+03 2.096912039185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.281806 -18.815261 -18.815251 -18.756267 -14.226427 -14.083280 -14.012245 -10.026606 -10.008063 -10.003898 -10.002029 -9.999209 -9.965464 -9.956785 -9.955296 -9.954493 -9.952977 -9.944580 -9.936815 -9.932311 -9.930728 -9.914391 -1.125040 -1.110911 -0.979657 -0.969058 -0.923921 -0.867465 -0.826030 -0.801330 -0.760783 -0.733137 -0.725045 -0.710356 -0.671199 -0.664594 -0.628132 -0.600339 -0.587203 -0.569793 -0.567562 -0.530575 -0.522670 -0.501072 -0.487418 -0.484139 -0.470919 -0.460783 -0.455814 -0.447972 -0.437729 -0.428388 -0.418896 -0.412135 -0.405638 -0.400830 -0.387229 -0.383725 -0.377289 -0.371130 -0.369559 -0.363983 -0.358718 -0.352482 -0.343309 -0.320244 -0.317667 -0.283432 -0.282112 -0.278511 -0.272171 -0.262097 -0.253206 -0.248508 -0.232502 -0.230130 -0.215303 -0.151212 -0.094487 -0.086803 -0.079444 -0.071377 -0.027646 0.008233 0.027517 0.042139 0.048320 0.078424 0.085344 0.100811 0.103010 0.105266 0.107546 0.109413 0.120069 0.121041 0.131504 0.139442 0.143895 0.150482 0.152979 0.160360 0.168702 0.176045 0.185966 0.191708 0.200987 0.207125 0.223944 0.226129 0.230089 0.239158 0.243508 0.248092 0.248743 0.255650 0.263737 0.276860 0.278370 0.287680 0.291295 0.303119 0.310709 0.316835 0.325349 0.326217 0.332557 0.336982 0.339403 0.345924 0.347207 0.357230 0.360591 0.361641 0.376694 0.379702 0.381877 0.386846 0.394837 0.399931 0.401508 0.413447 0.426873 0.439841 0.444449 0.452155 0.463789 0.469488 0.474537 0.480421 0.486981 0.508081 0.513392 0.524785 0.531879 0.535460 0.553082 0.565529 0.574401 0.588052 0.598378 0.602911 0.614469 0.618133 0.631947 0.640948 0.648028 0.657113 0.676530 0.681192 0.687967 0.693593 0.725281 0.763717 0.767388 0.792909 0.796228 0.825676 0.835961 0.858770 0.872449 0.879874 0.884938 0.893408 0.896193 0.909658 0.930793 0.944867 0.948131 0.957231 0.965729 0.987989 0.995525 1.010748 1.025029 1.035510 1.058053 1.100464 1.112442 1.116554 1.136390 1.149724 1.165759 1.168259 1.187520 1.206707 1.266760 1.274269 1.309066 1.358029 1.417931 1.434220 1.463002 1.523513 1.572472 1.708180 1.747760 1.933134 22.234993 22.329148 22.437539 22.466058 22.507192 22.540147 22.543644 22.594879 22.611698 22.620957 22.638170 22.649716 22.683022 22.732590 22.756471 31.329773 31.525051 31.542897 41.442424 41.529716 41.568013 52.984949 37.167817 29.115976 29.117225 29.117024 22.046771 22.043819 22.044819 15.955272 15.957180 15.957179 15.955230 15.953296 15.953873 15.953739 15.955378 15.954249 15.955587 15.951899 15.954528 15.953143 15.954213 15.954397 2.496743 3.668408 2.288064 2.809864 2.163439 1.882363 1.706435 1.698138 1.820530 1.684874 1.710562 1.671600 1.733033 1.957626 1.663368 1.658900 1.671336 1.751530 1.733269 1.829904 1.428748 2.111262 1.673604 2.124898 1.859020 1.456847 1.585460 2.069299 1.618013 1.326557 1.378250 1.530061 1.305328 1.866823 1.602029 1.620245 1.402868 1.309215 1.513405 1.628808 1.636865 1.880233 1.525227 2.594237 1.597027 2.049966 1.742307 1.605856 1.873645 2.065634 1.376570 2.479958 1.956231 2.386097 1.826873 2.505221 1.725664 1.496259 1.743676 1.797834 1.848127 2.011708 2.539755 2.485553 1.955596 1.404058 2.423085 1.422384 1.814563 1.151480 1.893695 1.810692 1.804142 1.434380 1.575664 1.436423 1.345584 1.450065 1.315256 1.717990 1.818525 1.751126 1.843999 2.179256 1.409832 1.484559 1.517820 1.793672 2.146883 1.629665 1.480818 1.594325 1.846108 1.676197 1.345229 1.555841 1.381150 1.754011 1.726465 1.471998 1.483029 1.655216 2.012729 2.097461 1.703210 1.885164 1.896653 1.907648 1.736914 1.903429 1.998013 1.864932 2.160301 1.857483 1.708256 1.684348 1.717050 1.777958 2.257184 2.263968 2.571583 2.108538 2.456941 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0.54227 1.16373 0.96139 -1.93664 -1.37549 0.23476 1.97448 0.14062 0.23929 -1.50739 -0.39232 -1.25896 -1.34588 -1.09622 -0.02055 -0.13654 -0.18354 -0.02775 -0.06475 0.06677 0.02594 0.00065 -0.11429 -0.06100 -0.01096 -0.00207 0.03544 0.00264 -0.03304 -0.00066 -0.00811 -0.04411 -0.00462 -0.05798 -0.03165 -0.00364 -0.00136 -0.03268 -0.00482 -0.00193 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13099 0.86132 1.02631 0.91716 1.25534 1.26591 1.39465 0.41693 0.42281 0.50678 1.13252 0.85915 0.97376 0.86477 1.28078 1.06178 1.03268 0.40822 0.24343 0.37668 1.13278 0.85880 0.99354 0.93165 1.10504 0.99860 1.17766 0.35087 0.28944 0.34481 1.13277 0.85881 0.99101 0.93791 0.95473 1.00874 1.32026 0.26365 0.29945 0.42534 1.15922 0.83088 0.81790 0.79178 0.95110 0.98231 1.14709 0.14427 0.08187 0.43277 1.15972 0.83029 0.88526 0.74477 0.93318 1.11926 0.89071 -0.08938 0.26140 0.29445 1.15966 0.83047 0.89275 0.65776 0.96055 0.95164 0.99697 0.18947 0.16769 0.18061 1.17434 0.81391 0.76048 0.35398 0.81305 0.82431 0.93709 -0.13543 0.14528 -0.05503 1.17429 0.81381 0.74927 0.47008 0.89967 0.91981 0.81015 -0.04572 -0.24365 0.23700 1.17450 0.81412 0.78548 0.28171 0.91863 0.82964 0.76550 0.03579 0.07667 0.18225 1.17450 0.81382 0.78713 0.24058 0.90225 0.83753 0.75778 0.10115 0.07609 0.17157 1.17436 0.81386 0.76225 0.40702 0.91276 0.88272 0.79044 -0.04062 0.04871 0.21160 1.17438 0.81379 0.76502 0.39378 0.92753 0.85891 0.78690 -0.13615 0.15025 -0.03813 1.17439 0.81401 0.75710 0.54079 0.92153 0.77343 0.91862 0.08363 0.22481 0.09482 1.17432 0.81402 0.74937 0.58367 0.90291 0.96441 0.76939 0.10252 0.19281 0.22201 1.17416 0.81425 0.72558 0.72141 0.91302 0.90258 0.93417 0.18877 0.20349 0.19549 1.17439 0.81401 0.75554 0.54878 0.90609 0.95246 0.75229 0.03608 0.14952 0.22519 1.17438 0.81398 0.75549 0.58945 0.90039 0.76069 0.95281 0.12313 0.19979 0.09513 1.17452 0.81396 0.77973 0.33204 0.82665 0.82460 0.83721 -0.04740 -0.07216 0.19355 1.17437 0.81412 0.75394 0.54954 0.95696 0.89929 0.76674 0.16337 0.02845 0.24303 1.17443 0.81411 0.75962 0.54386 0.89976 0.75176 0.94597 0.01704 0.19368 0.12384 1.17441 0.81413 0.75698 0.54974 0.93468 0.76654 0.90434 0.12662 0.21493 -0.03573 0.51112 0.22426 0.50282 0.20014 0.50716 0.25242 0.50320 0.23693 0.50568 0.22281 0.51083 0.22141 0.50607 0.21016 0.50876 0.22813 0.51331 0.24128 0.51307 0.23912 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 F O O O N 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 -0.198190 -0.233751 -0.183182 -0.192673 -0.339191 -0.029669 0.012418 0.368011 0.215298 0.135713 0.137607 0.036894 0.303721 -0.303131 -0.475437 -0.772915 -0.314346 -0.365244 0.337304 -0.349804 -0.224078 -0.206647 0.264622 0.297032 0.240416 0.259863 0.271505 0.267757 0.283768 0.263110 0.245413 0.247806 0.00000 1.55710779e+00 1.33034987e+00 -1.75971019e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9578 3.3814 -4.4727 6.8632 -103.4858 -132.0161 -128.5793 -4.7078 -11.8004 0.3995 17.8746 -10.6557 -7.2189 -4.7078 -11.8004 0.3995 87.2879 4.1456 -51.5231 1.5225 28.8394 -27.4426 4.4698 1.1740 2.5868 6.4475 -5703.8295 -1328.2118 -1080.6003 -392.7746 -125.5841 59.2202 32.2432 -102.1150 49.9526 -1322.1401 -1196.6553 -420.1481 57.4579 5.6869 41.4708 0 -1066.0009812 8.417E-9 1.148E-4 13.2893153,-7.9222647,-5.3670506,-3.5001196,-8.7732765,0.2970455 C01 [X(C15H10F1N3O3)] 1.5571078 1.3303499 -1.7597102 @ -0.000173099 -0.000138263 -0.000004119 -0.000089218 0.000280579 0.000043223 -0.000043655 0.000204210 -0.000099872 0.000217929 -0.000071595 -0.000134216 0.000245408 0.000365073 0.000081954 -0.000043766 0.000036065 -0.000023333 -0.000300761 -0.000186808 0.000314406 -0.000045733 -0.000051255 0.000094008 -0.000045607 0.000187580 0.000014337 -0.000002757 -0.000275928 -0.000003050 -0.000016222 -0.000504363 -0.000034555 0.000075765 -0.000098525 -0.000022569 0.000014888 0.000087583 -0.000107966 0.000042873 0.000026701 -0.000058670 -0.000062523 -0.000081597 -0.000007700 0.000025003 0.000059960 0.000008942 -0.000138168 0.000009948 0.000026815 0.000004093 0.000018400 -0.000021074 0.000265620 0.000091436 -0.000007527 -0.000009533 0.000107407 -0.000001217 -0.000057870 0.000031390 -0.000057220 0.000057496 -0.000047000 0.000083110 0.000012755 -0.000011675 -0.000011201 -0.000006500 0.000000621 0.000008190 0.000018589 0.000001203 -0.000015426 0.000018764 -0.000000732 -0.000006877 -0.000003916 -0.000013442 -0.000020211 0.000017562 0.000005311 -0.000004864 0.000017655 -0.000007482 -0.000026789 -0.000009974 -0.000017621 0.000005181 0.000011550 -0.000019521 -0.000001876 0.000003352 0.000012339 -0.000009833 289.1772031999998 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000063243 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.1772031999998 0 1 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-366.inp" -scrdir="/scratch/" chk=000063243-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 000063243 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 19 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000499 0.000120 0.029681 0.006876 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.493545e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1732.6795418585 240 568 240 77 77 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 32 32 32 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 0 289.1772031999998 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.206462 0.000000 8.508607 4.273510 0.000000 7.298438 3.801090 2.280218 0.000000 6.123057 2.349259 4.202993 2.775299 0.000000 5.615923 4.174334 5.929214 3.843605 2.402707 0.000000 7.846416 3.579462 1.288770 1.292012 3.000586 4.710653 0.000000 7.351248 2.719998 3.638888 2.902982 1.449664 3.720673 2.539144 0.000000 3.698493 2.436562 5.581099 4.093174 2.438462 2.485755 4.615056 3.757834 0.000000 6.384435 3.651235 5.006555 3.083789 1.418957 1.321306 3.731723 2.501285 2.808577 0.000000 4.911075 1.264076 4.490643 3.346560 1.439788 2.912884 3.518645 2.446835 1.471748 2.511001 0.000000 4.210206 3.697906 6.188013 4.284929 2.761818 1.406349 5.089690 4.211077 1.432077 2.348563 2.510721 0.000000 8.079443 3.261762 2.373400 2.385341 2.524242 4.669906 1.484201 1.419812 4.620647 3.470251 3.282558 5.146544 0.000000 8.045112 3.419183 4.774982 4.290097 2.456676 4.503292 3.809924 1.410985 4.573077 3.324153 3.310902 5.017016 2.429875 0.000000 2.414226 2.916476 6.374263 5.153265 3.751856 3.775693 5.597398 4.939346 1.418063 4.225679 2.496933 2.478065 5.695417 5.681679 0.000000 7.867746 4.850581 5.243229 3.409216 2.505451 2.446495 3.983444 2.879318 4.313278 1.506158 3.857168 3.740125 3.616006 3.481666 5.730548 0.000000 3.697583 4.893866 7.420688 5.469040 4.184963 2.433048 6.378890 5.633928 2.462158 3.635798 3.808497 1.423396 6.547032 6.397233 2.851244 4.878568 0.000000 9.316734 4.261966 2.773482 3.589247 3.811078 5.997592 2.466294 2.467477 5.930503 4.742510 4.522971 6.511801 1.411217 2.821153 6.937034 4.647720 7.923398 0.000000 1.406700 4.307072 7.542741 6.129487 4.846707 4.209621 6.750862 6.151811 2.410081 5.000531 3.760006 2.803662 6.944416 6.886697 1.395329 6.474139 2.424870 8.236093 0.000000 2.418481 5.147627 8.031688 6.294775 5.053853 3.722083 7.116943 6.473926 2.831369 4.800395 4.303099 2.452825 7.339075 7.223009 2.470869 6.151961 1.402946 8.697295 1.415492 0.000000 9.295989 4.394472 4.993923 5.059957 3.762859 5.861215 4.292442 2.455808 5.897014 4.626964 4.548113 6.408047 2.809466 1.411552 6.933413 4.526596 7.798579 2.442229 8.193829 8.601933 0.000000 9.872960 4.749369 4.168171 4.779542 4.291900 6.498232 3.769100 2.844658 6.474796 5.210808 5.044523 7.050203 2.437169 2.447247 7.484006 5.025355 8.472086 1.408468 8.795721 9.260551 1.413827 0.000000 7.743321 3.633618 5.730954 4.979545 2.639024 4.297785 4.691834 2.158388 4.409950 3.304442 3.372710 4.758479 3.417298 1.094699 5.484622 3.588967 6.047566 3.915204 6.590088 6.861070 2.183223 3.443221 0.000000 2.674943 2.621710 6.272036 5.433865 4.127990 4.663246 5.656312 5.084480 2.181836 4.890568 2.712010 3.467316 5.718106 5.765583 1.093611 6.369996 3.944845 6.837297 2.182410 3.466508 6.888361 7.363119 5.646014 0.000000 8.450401 5.081986 5.647526 4.130951 2.827075 3.206987 4.417922 2.814586 4.854765 2.181632 4.223761 4.420067 3.685312 2.952576 6.255638 1.104389 5.592863 4.473374 7.076858 6.829481 3.868422 4.542959 2.967367 6.812938 0.000000 8.353276 5.015664 4.487916 2.750817 2.816030 3.154099 3.306771 2.881001 4.776371 2.154824 4.160895 4.349331 3.159852 3.703896 6.166385 1.105372 5.518631 4.127023 6.984884 6.744223 4.541365 4.722130 4.108674 6.722118 1.785972 0.000000 8.117265 5.730105 6.135015 4.139602 3.403341 2.502899 4.898229 3.961073 4.790369 2.121510 4.629108 3.907626 4.680949 4.509505 6.173796 1.099024 4.792472 5.711003 6.710770 6.157888 5.553408 6.083573 4.478973 6.942524 1.796355 1.794288 0.000000 4.596211 5.833886 8.035471 5.935474 4.789400 2.626654 6.948016 6.212270 3.443526 3.943603 4.673983 2.165846 7.130557 6.946792 3.944237 4.936911 1.093266 8.504012 3.430056 2.182203 8.346118 9.040095 6.566781 5.037786 5.681671 5.616799 4.605675 0.000000 9.948465 4.965998 2.433576 3.846581 4.680831 6.787943 2.630350 3.444593 6.678389 5.570546 5.303899 7.280448 2.160400 3.913939 7.619859 5.430245 8.665202 1.093396 8.914010 9.405945 3.445115 2.190593 5.007595 7.467978 5.355334 4.747203 6.448306 9.246262 0.000000 2.631475 6.216563 9.039375 7.271292 6.123974 4.615827 8.146017 7.552593 3.924595 5.778029 5.396325 3.455018 8.414320 8.285627 3.446466 7.061948 2.185436 9.780202 2.174811 1.093751 9.671890 10.347873 7.884091 4.351470 7.756277 7.670387 6.954082 2.547008 10.477633 0.000000 9.938148 5.186332 6.061877 6.133998 4.628540 6.591876 5.386965 3.442072 6.647549 5.411968 5.362263 7.136487 3.903999 2.172852 7.637042 5.257018 8.484004 3.435909 8.868355 9.272436 1.094567 2.181039 2.512047 7.573414 4.445918 5.389227 6.210782 9.008608 4.356910 10.321403 0.000000 10.885356 5.717980 4.823224 5.717793 5.385911 7.580036 4.636168 3.938911 7.544984 6.285061 6.102625 8.143386 3.428717 3.440988 8.513479 6.007653 9.564907 2.170650 9.842535 10.340890 2.182047 1.094253 4.352033 8.332675 5.463028 5.656240 7.037333 10.130469 2.526796 11.429621 2.518983 0.000000 C15H10FN3O3 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 0 289.1772031999998 AuxInfo=1/0/N:16,21,22,14,18,20,17,15,10,19,9,12,8,13,11,1,6,5,7,2,3,4/E:(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1,22.1/rA:32FO1O1O1NN2NC3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s3s4;s5;;s5s6;s2s5s9;s6s9;s7s8;s8;s9;s10;s12;s13;s1s15;s17s19;s14;s18s21;s14;s15;s16;s16;s16;s17;s18;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5716411 0.1729339 0.1666822 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= 11628 NPrTT= 61218 LenC2= 10174 LenP2D= 33221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 5.04D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 233 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1065.48976635206 -1065.52847759481 -0.038711242749 -1063.83894461066 1.689532984144 -1065.63060122254 -1.791656611879 -1065.66333298980 -0.032731767261 -1065.86358148779 -0.200248497989 -1065.88966297760 -0.026081489810 -1065.97726465439 -0.087601676789 -1065.99905584906 -0.021791194671 -1066.00050134983 -0.001445500765 -1066.00084242248 -0.000341072654 -1066.00094573669 -0.000103314208 -1066.00097072772 -0.000024991031 -1066.00100955548 -0.000038827759 -1066.00102540849 -0.000015853010 -1066.00100492239 0.000020486098 -1066.00099605401 0.000008868376 -1066.00100544044 -0.000009386421 -1066.00100571799 -0.000000277550 -1066.00100590588 -0.000000187899 -1066.00100593684 -0.000000030956 -1066.00100594129 -0.000000004451 -1066.00100594130 -0.000000000012 -1066.00100594136 -0.000000000061 -1066.00100594134 0.000000000024 -1066.00100594 25 1.061159956589e+03 -5.956752187085e+03 2.096911682696e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206024. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.27D-14 1.01D-09 XBig12= 7.20D+02 1.49D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.27D-14 1.01D-09 XBig12= 4.65D+02 6.74D+00. 96 vectors produced by pass 2 Test12= 1.27D-14 1.01D-09 XBig12= 1.61D+00 1.02D-01. 96 vectors produced by pass 3 Test12= 1.27D-14 1.01D-09 XBig12= 1.20D-03 2.48D-03. 88 vectors produced by pass 4 Test12= 1.27D-14 1.01D-09 XBig12= 3.32D-07 3.97D-05. 24 vectors produced by pass 5 Test12= 1.27D-14 1.01D-09 XBig12= 4.08D-11 1.19D-06. 3 vectors produced by pass 6 Test12= 1.27D-14 1.01D-09 XBig12= 7.80D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 499 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.704 -10.379 168.973 -20.675 2.147 144.453 557.591 -70.348 415.266 -52.346 14.097 296.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2972.300S Fri Jun 2 17:18:12 2017 -24.28181 -18.81525 -18.81524 -18.75627 -14.22642 -14.08328 -14.01225 -10.02661 -10.00806 -10.00391 -10.00203 -9.99921 -9.96548 -9.95679 -9.95530 -9.95450 -9.95298 -9.94460 -9.93682 -9.93232 -9.93073 -9.91439 -1.12504 -1.11092 -0.97966 -0.96905 -0.92392 -0.86747 -0.82604 -0.80133 -0.76078 -0.73314 -0.72505 -0.71036 -0.67120 -0.66460 -0.62814 -0.60034 -0.58721 -0.56980 -0.56757 -0.53058 -0.52267 -0.50107 -0.48742 -0.48414 -0.47092 -0.46079 -0.45582 -0.44797 -0.43773 -0.42839 -0.41890 -0.41214 -0.40564 -0.40083 -0.38723 -0.38373 -0.37729 -0.37113 -0.36956 -0.36399 -0.35872 -0.35249 -0.34331 -0.32025 -0.31767 -0.28343 -0.28211 -0.27851 -0.27217 -0.26210 -0.25321 -0.24850 -0.23251 -0.23013 -0.21531 -0.15121 -0.09450 -0.08681 -0.07945 -0.07138 -0.02766 0.00823 0.02751 0.04213 0.04832 0.07842 0.08534 0.10081 0.10300 0.10523 0.10754 0.10941 0.12007 0.12104 0.13152 0.13943 0.14389 0.15046 0.15296 0.16035 0.16870 0.17604 0.18597 0.19170 0.20097 0.20709 0.22394 0.22612 0.23008 0.23914 0.24349 0.24804 0.24874 0.25561 0.26372 0.27686 0.27838 0.28767 0.29120 0.30308 0.31067 0.31683 0.32534 0.32621 0.33257 0.33696 0.33936 0.34592 0.34721 0.35723 0.36056 0.36163 0.37668 0.37968 0.38184 0.38680 0.39483 0.39993 0.40150 0.41345 0.42685 0.43983 0.44447 0.45216 0.46378 0.46949 0.47455 0.48043 0.48700 0.50808 0.51343 0.52482 0.53187 0.53546 0.55306 0.56553 0.57440 0.58805 0.59838 0.60291 0.61448 0.61813 0.63193 0.64093 0.64804 0.65715 0.67655 0.68119 0.68797 0.69359 0.72531 0.76370 0.76742 0.79290 0.79626 0.82567 0.83596 0.85878 0.87244 0.87989 0.88495 0.89340 0.89619 0.90965 0.93079 0.94488 0.94813 0.95718 0.96573 0.98798 0.99547 1.01076 1.02489 1.03553 1.05805 1.10046 1.11244 1.11657 1.13639 1.14972 1.16577 1.16825 1.18752 1.20667 1.26676 1.27422 1.30903 1.35805 1.41791 1.43423 1.46300 1.52349 1.57246 1.70820 1.74775 1.93314 22.23499 22.32914 22.43754 22.46605 22.50719 22.54014 22.54364 22.59487 22.61170 22.62095 22.63817 22.64971 22.68301 22.73259 22.75646 31.32978 31.52505 31.54290 41.44243 41.52972 41.56801 52.98494 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 F O O O N 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 -0.198195 -0.233783 -0.183190 -0.192712 -0.339101 -0.029563 0.012405 0.368082 0.215392 0.135544 0.137643 0.036747 0.303629 -0.303074 -0.475479 -0.772942 -0.314309 -0.365310 0.337314 -0.349776 -0.224064 -0.206612 0.264638 0.297029 0.240417 0.259856 0.271511 0.267781 0.283774 0.263125 0.245426 0.247796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F O O O N N N C C C C C C C C C C C C C C C -0.198195 -0.233783 -0.183190 -0.192712 -0.339101 -0.029563 0.012405 0.368082 0.215392 0.135544 0.137643 0.036747 0.303629 -0.038436 -0.178449 -0.001158 -0.046528 -0.081536 0.337314 -0.086652 0.021362 0.041184 0.00000 1.56371520e+00 1.71216890e+00 -1.38301717e+00 2.90704297e+02 -1.03786868e+01 1.68973141e+02 -2.06752622e+01 2.14697163e+00 1.44453464e+02 -3.9919 -0.0003 0.0005 0.0007 1.0662 8.9407 25.0686 36.3146 50.0469 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0584 36.2919 50.0447 73.6102 80.4132 111.6240 130.4432 154.1499 169.0461 203.3646 214.3161 219.7280 259.3990 281.9319 320.5307 361.9243 371.8007 383.5523 399.1739 420.4937 429.7905 461.8341 495.5336 533.7943 540.9010 551.9291 572.6709 582.0613 623.3772 635.2101 643.4296 668.4800 689.9589 700.4132 724.1108 756.9550 783.4671 787.6354 790.3573 840.1724 847.0317 887.7188 909.2953 922.2315 966.1216 970.1525 990.8403 1001.6342 1015.1533 1036.5431 1046.4177 1069.4716 1083.3097 1111.1912 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