Gaussian 09 GINC-KIMIK2078 CBGUSER 000257899 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.1604999999998 0 1 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2447.inp" -scrdir="/scratch/" chk=000257899.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257899 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 23 24 25 26 16 10 11 12 13 10 11 12 13 21 22 23 24 16 17 19 16 18 20 23 27 24 28 21 29 22 30 25 26 25 26 31 32 1.2058 1.2153 1.2167 1.2175 1.2167 1.2153 1.2145 1.214 1.2145 1.489 1.4895 1.4876 1.4895 1.4971 1.3989 1.4059 1.5051 1.3989 1.3989 1.4045 1.1004 1.4037 1.1002 1.4018 1.1054 1.4037 1.1002 1.4019 1.4008 1.4005 1.4008 1.1052 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 3 3 7 4 4 8 5 5 9 16 16 17 16 16 18 1 1 14 14 14 23 15 15 24 14 14 21 15 15 22 10 10 19 11 11 20 12 12 17 13 13 18 21 21 23 22 22 24 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 21 21 7 22 22 8 23 23 9 24 24 17 19 19 18 20 20 14 15 15 23 27 27 24 28 28 21 29 29 22 30 30 19 25 25 20 26 26 17 25 25 18 26 26 23 31 31 24 32 32 126.3533 116.8253 116.8215 126.2847 116.6549 117.0603 126.2726 116.555 117.1724 126.2845 116.6551 117.0603 122.2844 117.7459 119.9697 119.6421 119.6428 120.6398 121.9746 121.4796 116.5457 119.4893 121.4391 119.0716 119.0968 121.2725 119.6304 119.5113 120.1789 120.3098 119.0969 121.2727 119.63 119.388 119.1978 121.4142 119.1044 119.3577 121.5374 119.0061 119.4829 121.511 119.1045 119.3575 121.5374 118.1045 120.9025 120.9931 118.084 120.958 120.958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 6 3 3 7 7 4 4 8 8 5 5 9 9 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 14 14 27 27 15 15 28 28 14 14 29 29 15 15 30 30 10 10 19 19 11 11 20 20 12 12 17 17 13 13 18 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 19 25 19 25 20 26 20 26 17 25 17 25 18 26 18 26 1 15 1 15 23 27 23 27 21 29 21 29 1 14 1 14 24 28 24 28 22 30 22 30 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 23 31 23 31 24 32 24 32 21 31 21 31 22 32 22 32 0.0 -179.9999 179.9973 -0.0026 2.8516 -177.4168 -177.2932 2.4385 -0.0033 179.9967 -179.9969 0.0032 -2.8568 177.412 177.2943 -2.4369 179.9861 -0.0135 -0.0126 179.9878 -179.9991 0.0005 -0.0004 179.9992 179.9993 -0.0006 0.0006 -179.9993 -88.4083 91.5913 88.4576 -91.5428 177.8057 -1.9784 0.9718 -178.8124 -177.8053 1.9789 -0.9713 178.8128 -179.9999 0.0 0.0005 -179.9996 179.6512 -0.6236 -0.561 179.1641 179.9997 -0.0004 -0.0004 179.9995 -179.6517 0.6227 0.5605 -179.165 180.0 0.0001 0.0001 -179.9999 179.9991 -0.0801 -0.276 179.6448 -179.9999 0.0 0.0001 -180.0 -179.999 0.0802 0.2765 -179.6443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 192 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= 14196 NPrTT= 76030 LenC2= 11321 LenP2D= 35992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.13D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00509 0.00514 0.00516 0.00533 0.00801 0.01586 0.01589 0.01628 0.01629 0.01675 0.01695 0.02030 0.02037 0.02046 0.02050 0.02060 0.02062 0.02073 0.02074 0.02076 0.02077 0.02126 0.02275 0.03833 0.09658 0.09698 0.09712 0.10027 0.15676 0.15971 0.15995 0.15998 0.16000 0.16001 0.17319 0.20838 0.23478 0.23505 0.23520 0.23547 0.23602 0.24984 0.24993 0.24998 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25047 0.25122 0.25368 0.26100 0.27002 0.31268 0.32083 0.32735 0.33100 0.33144 0.33509 0.33531 0.33621 0.33658 0.33661 0.34112 0.35139 0.41274 0.41337 0.41695 0.42281 0.44731 0.45052 0.45240 0.45383 0.45388 0.45655 0.45724 0.47613 0.88613 0.96574 0.96853 0.97213 0.97500 0.97703 0.97863 0.98027 1.08743 RFO step: Lambda=-3.11143929D-07. 1 2 0.00109352 0.00000035 0.00000030 0.00000022 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 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 2.38126 2.43068 2.43445 2.43477 2.43445 2.43207 2.43083 2.42981 2.43083 2.82786 2.82335 2.82358 2.82336 2.84246 2.67441 2.68293 2.87172 2.67085 2.67086 2.66156 2.06704 2.66404 2.06754 2.65288 2.06855 2.66404 2.06754 2.66338 2.65780 2.65682 2.65778 2.06639 2.06567 2.18403 2.05028 2.04888 2.18105 2.04962 2.05251 2.18247 2.04810 2.05262 2.18106 2.04961 2.05252 2.12590 2.06511 2.09218 2.09352 2.09316 2.09468 2.11659 2.09294 2.07366 2.07655 2.13074 2.07589 2.07523 2.12992 2.07799 2.07617 2.09726 2.10976 2.07522 2.12991 2.07800 2.07748 2.06510 2.14060 2.07106 2.06993 2.14219 2.07224 2.07117 2.13978 2.07104 2.06995 2.14219 2.04109 2.12017 2.12193 2.03685 2.12317 2.12316 0.00028 -3.14124 3.14132 -0.00020 0.01216 -3.13166 -3.13024 0.00913 -0.00034 3.14122 -3.14127 0.00029 -0.01276 3.13113 3.13032 -0.00897 3.13963 -0.00246 -0.00181 3.13929 -3.14144 0.00004 0.00000 3.14148 -3.14157 0.00006 0.00017 -3.14139 -1.53886 1.60322 1.53770 -1.60341 3.07652 -0.05410 0.00002 -3.13060 -3.07638 0.05430 0.00013 3.13082 3.14141 -0.00015 -0.00007 3.14155 -3.14016 -0.00097 -0.00921 3.12998 3.14148 -0.00019 -0.00015 3.14136 3.13992 0.00065 0.00891 -3.13036 3.14157 -0.00004 0.00005 -3.14156 -3.14079 -0.00070 -0.00152 3.13858 -3.14143 0.00018 0.00013 -3.14145 3.14087 0.00078 0.00168 -3.13842 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00004 0.00001 0.00004 0.00001 0.00009 0.00006 0.00005 0.00008 0.00005 0.00005 0.00005 -0.00004 0.00006 -0.00003 0.00005 -0.00006 0.00006 -0.00003 0.00004 0.00003 0.00004 0.00003 -0.00006 -0.00005 -0.00006 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00015 0.00018 0.00016 0.00018 -0.00010 -0.00005 -0.00004 -0.00017 -0.00005 -0.00004 -0.00009 0.00003 -0.00011 0.00003 -0.00009 0.00007 -0.00010 0.00004 -0.00003 -0.00003 -0.00004 -0.00002 0.00006 0.00006 0.00009 -0.00004 -0.00005 0.00005 0.00000 -0.00005 0.00008 -0.00003 -0.00005 0.00005 0.00000 -0.00005 -0.00001 -0.00003 0.00005 -0.00008 0.00002 0.00005 0.00004 0.00001 -0.00005 -0.00009 0.00003 0.00006 -0.00009 0.00002 0.00007 -0.00009 0.00002 0.00006 -0.00008 0.00006 0.00002 -0.00010 -0.00007 0.00017 -0.00010 -0.00005 0.00015 -0.00010 -0.00007 0.00017 -0.00010 -0.00006 0.00017 -0.00021 0.00011 0.00010 -0.00020 0.00010 0.00010 -0.00030 -0.00029 0.00019 0.00020 -0.00039 -0.00032 -0.00065 -0.00058 0.00032 0.00030 -0.00036 -0.00038 0.00019 0.00023 0.00011 0.00015 -0.00087 -0.00056 -0.00071 -0.00040 0.00016 0.00005 0.00001 -0.00011 -0.00015 -0.00012 0.00001 0.00003 0.00479 0.00448 0.00468 0.00437 0.00027 0.00007 0.00038 0.00018 -0.00012 0.00002 -0.00024 -0.00010 -0.00004 -0.00002 0.00007 0.00009 -0.00026 -0.00030 -0.00006 -0.00010 0.00000 0.00000 -0.00002 -0.00003 0.00007 -0.00001 -0.00007 -0.00014 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00009 0.00009 0.00016 0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00006 -0.00001 0.00021 0.00018 0.00019 0.00019 0.00019 0.00020 0.00020 0.00019 0.00020 -0.00013 -0.00024 -0.00017 -0.00024 0.00030 0.00017 0.00014 0.00039 0.00015 0.00015 0.00019 -0.00013 0.00024 -0.00010 0.00019 -0.00022 0.00024 -0.00011 0.00011 0.00009 0.00011 0.00008 -0.00022 -0.00020 -0.00027 0.00014 0.00013 -0.00008 0.00000 0.00009 -0.00023 0.00013 0.00010 -0.00008 -0.00001 0.00009 0.00006 0.00007 -0.00014 0.00012 0.00004 -0.00014 -0.00009 -0.00006 0.00015 0.00018 -0.00005 -0.00013 0.00017 -0.00006 -0.00011 0.00019 -0.00007 -0.00012 0.00017 -0.00009 -0.00008 0.00020 0.00010 -0.00031 0.00019 0.00007 -0.00025 0.00021 0.00009 -0.00030 0.00019 0.00008 -0.00026 0.00037 -0.00019 -0.00018 0.00032 -0.00016 -0.00016 -0.00001 -0.00001 0.00008 0.00008 0.00082 0.00073 0.00096 0.00087 0.00001 0.00002 0.00003 0.00003 -0.00037 -0.00036 -0.00086 -0.00084 0.00055 0.00051 0.00044 0.00040 -0.00013 -0.00004 -0.00001 0.00007 0.00011 0.00009 0.00000 -0.00002 -0.00358 -0.00354 -0.00330 -0.00326 -0.00055 0.00012 -0.00084 -0.00017 0.00044 -0.00019 0.00074 0.00010 0.00003 0.00002 -0.00005 -0.00006 0.00056 0.00055 -0.00009 -0.00011 0.00000 0.00000 0.00002 0.00003 -0.00042 -0.00032 0.00019 0.00029 0.00001 -0.00001 0.00001 -0.00001 0.00012 -0.00003 0.00002 -0.00013 -0.00002 -0.00001 -0.00002 0.00000 -0.00015 0.00000 -0.00013 0.00001 0.00013 0.00013 0.00013 0.00014 0.00013 0.00013 0.00013 0.00013 0.00014 0.00002 -0.00006 0.00000 -0.00006 0.00021 0.00012 0.00010 0.00022 0.00010 0.00010 0.00011 -0.00010 0.00013 -0.00007 0.00010 -0.00015 0.00013 -0.00007 0.00007 0.00005 0.00007 0.00006 -0.00015 -0.00014 -0.00018 0.00011 0.00008 -0.00004 0.00000 0.00004 -0.00016 0.00010 0.00006 -0.00003 0.00000 0.00004 0.00005 0.00004 -0.00009 0.00004 0.00006 -0.00009 -0.00005 -0.00005 0.00010 0.00009 -0.00002 -0.00008 0.00008 -0.00004 -0.00004 0.00010 -0.00004 -0.00006 0.00008 -0.00003 -0.00006 0.00010 0.00004 -0.00014 0.00008 0.00002 -0.00010 0.00010 0.00003 -0.00013 0.00009 0.00001 -0.00010 0.00017 -0.00008 -0.00008 0.00012 -0.00006 -0.00006 -0.00030 -0.00030 0.00027 0.00028 0.00043 0.00041 0.00031 0.00029 0.00033 0.00032 -0.00033 -0.00034 -0.00018 -0.00013 -0.00074 -0.00069 -0.00032 -0.00004 -0.00027 0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00121 0.00094 0.00138 0.00111 -0.00028 0.00019 -0.00046 0.00001 0.00032 -0.00017 0.00050 0.00001 -0.00001 0.00000 0.00002 0.00003 0.00030 0.00025 -0.00015 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00035 -0.00033 0.00012 0.00015 -0.00001 0.00000 0.00000 0.00001 0.00014 0.00006 0.00011 0.00003 0.00002 0.00001 0.00001 0.00000 -0.00013 -0.00005 -0.00007 0.00001 2.38139 2.43081 2.43458 2.43491 2.43458 2.43221 2.43097 2.42994 2.43096 2.82788 2.82329 2.82358 2.82330 2.84266 2.67453 2.68304 2.87193 2.67095 2.67096 2.66166 2.06695 2.66417 2.06747 2.65298 2.06841 2.66418 2.06747 2.66346 2.65785 2.65690 2.65784 2.06624 2.06553 2.18385 2.05038 2.04895 2.18102 2.04962 2.05255 2.18231 2.04820 2.05268 2.18102 2.04960 2.05256 2.12594 2.06515 2.09209 2.09355 2.09322 2.09459 2.11654 2.09289 2.07376 2.07665 2.13072 2.07581 2.07531 2.12987 2.07794 2.07627 2.09722 2.10970 2.07531 2.12988 2.07794 2.07758 2.06514 2.14046 2.07114 2.06995 2.14209 2.07234 2.07120 2.13965 2.07112 2.06997 2.14209 2.04125 2.12009 2.12185 2.03698 2.12311 2.12310 -0.00002 -3.14154 -3.14159 0.00008 0.01259 -3.13126 -3.12992 0.00942 -0.00001 3.14154 3.14158 -0.00005 -0.01294 3.13101 3.12958 -0.00966 3.13931 -0.00250 -0.00209 3.13928 -3.14141 0.00004 -0.00001 3.14144 3.14158 0.00002 0.00017 -3.14138 -1.53765 1.60416 1.53908 -1.60230 3.07624 -0.05391 -0.00044 -3.13059 -3.07606 0.05413 0.00063 3.13083 3.14140 -0.00015 -0.00006 3.14158 -3.13985 -0.00072 -0.00936 3.12977 3.14148 -0.00020 -0.00015 3.14136 3.13957 0.00033 0.00903 -3.13021 3.14156 -0.00004 0.00004 -3.14155 -3.14066 -0.00064 -0.00141 3.13861 -3.14142 0.00018 0.00013 -3.14145 3.14074 0.00073 0.00161 -3.13841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000031 0.004559 0.001094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.361322e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 17 17 18 18 19 19 20 20 21 22 23 24 25 26 16 10 11 12 13 10 11 12 13 21 22 23 24 16 17 19 16 18 20 23 27 24 28 21 29 22 30 25 26 25 26 31 32 1.2601 1.2863 1.2883 1.2884 1.2883 1.287 1.2863 1.2858 1.2863 1.4964 1.4941 1.4942 1.4941 1.5042 1.4152 1.4197 1.5196 1.4134 1.4134 1.4084 1.0938 1.4097 1.0941 1.4038 1.0946 1.4098 1.0941 1.4094 1.4064 1.4059 1.4064 1.0935 1.0931 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 2 2 6 3 3 7 4 4 8 5 5 9 16 16 17 16 16 18 1 1 14 14 14 23 15 15 24 14 14 21 15 15 22 10 10 19 11 11 20 12 12 17 13 13 18 21 21 23 22 22 24 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 6 21 21 7 22 22 8 23 23 9 24 24 17 19 19 18 20 20 14 15 15 23 27 27 24 28 28 21 29 29 22 30 30 19 25 25 20 26 26 17 25 25 18 26 26 23 31 31 24 32 32 125.1358 117.4723 117.3919 124.9652 117.4346 117.6002 125.0461 117.3474 117.6066 124.9654 117.4337 117.6008 121.8048 118.3222 119.873 119.9497 119.929 120.0163 121.2716 119.9165 118.8118 118.9778 122.0824 118.9397 118.902 122.0352 119.0599 118.9558 120.1642 120.8801 118.9015 122.035 119.0606 119.031 118.3216 122.6475 118.663 118.5983 122.7386 118.7303 118.6694 122.6003 118.6618 118.5996 122.7385 116.9457 121.4768 121.5775 116.7031 121.6486 121.6482 -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 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 2 2 6 6 3 3 7 7 4 4 8 8 5 5 9 9 17 17 19 19 16 16 19 19 16 16 17 17 18 18 20 20 16 16 20 20 16 16 18 18 14 14 27 27 15 15 28 28 14 14 29 29 15 15 30 30 10 10 19 19 11 11 20 20 12 12 17 17 13 13 18 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 16 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 19 25 19 25 20 26 20 26 17 25 17 25 18 26 18 26 1 15 1 15 23 27 23 27 21 29 21 29 1 14 1 14 24 28 24 28 22 30 22 30 12 25 12 25 13 26 13 26 10 25 10 25 11 26 11 26 23 31 23 31 24 32 24 32 21 31 21 31 22 32 22 0.0161 -179.9797 -180.0156 -0.0114 0.6966 -179.431 -179.3493 0.5231 -0.0196 179.9785 180.0185 0.0166 -0.7313 179.4006 179.3542 -0.5138 179.8875 -0.1407 -0.1039 179.868 -179.9915 0.0021 -0.0002 179.9934 180.0011 0.0033 0.0096 -179.9883 -88.1702 91.8576 88.1038 -91.8684 176.2717 -3.0997 0.0009 -179.3704 -176.2638 3.1112 0.0077 179.3827 179.9895 -0.0085 -0.0043 179.9977 -179.9178 -0.0555 -0.5274 179.3349 179.9933 -0.0111 -0.0088 179.9868 179.9044 0.0375 0.5105 -179.3564 179.9984 -0.0025 0.0028 -179.9982 -179.9542 -0.0399 -0.0872 179.8271 -179.9908 0.0102 0.0072 -179.9918 179.9587 0.0444 0.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.1604999999998 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.904108 0.000000 5.634308 9.297241 0.000000 6.271050 7.015073 6.490849 0.000000 5.633778 9.298296 7.014732 6.492082 0.000000 6.295032 2.169011 9.866353 6.231550 9.867764 0.000000 6.692697 10.771317 2.168968 7.047142 6.239988 11.291243 0.000000 7.095483 6.241460 8.165793 2.169129 8.167371 4.873673 9.028736 0.000000 6.692377 10.771950 6.239984 7.047951 2.168967 11.292106 4.880159 9.029747 0.000000 5.132269 1.215253 9.039033 6.038555 9.040280 1.215278 10.464361 5.083234 10.465113 0.000000 5.634095 9.613371 1.216718 6.351582 6.040422 10.177965 1.214502 8.217929 5.082217 9.331591 0.000000 6.104864 6.040512 7.090470 1.217502 7.091923 5.073314 7.899641 1.214028 7.900566 4.988745 7.080303 0.000000 5.633700 9.614100 6.040421 6.352524 1.216718 10.178954 5.082220 8.219087 1.214502 9.332462 4.990396 7.081380 0.000000 2.367960 4.133649 5.742169 4.114551 5.742833 4.732696 6.852187 4.730035 6.852576 3.786324 5.777191 3.776887 5.777669 0.000000 2.369508 6.491565 4.119608 4.920839 4.119617 7.285822 4.725263 6.382503 4.725263 6.308211 3.775796 5.207014 3.775798 2.553590 0.000000 1.205780 5.043338 5.073509 5.103275 5.073511 6.041599 6.062957 6.084652 6.062953 4.979983 5.004619 5.029051 5.004613 1.497143 1.505090 0.000000 3.629735 4.949814 5.651231 2.716491 5.652167 4.955945 6.602179 3.569808 6.602744 4.284312 5.616566 2.492337 5.617259 1.398909 2.921568 2.536864 0.000000 3.233605 7.274976 4.945896 5.167442 2.722197 7.997330 4.960906 6.771255 3.570402 7.061402 4.284076 5.593470 2.494500 3.402489 1.398950 2.510992 3.559481 0.000000 2.798969 2.728776 6.871284 4.939628 6.872118 3.569961 8.154306 4.959856 8.154795 2.496181 7.036309 4.280153 7.036893 1.405944 3.832570 2.485557 2.428705 4.657514 0.000000 3.233945 7.274507 2.722189 5.166868 4.945900 7.996714 3.570401 6.770561 4.960902 7.060840 2.494499 5.592797 4.284074 3.402091 1.398947 2.510999 3.558942 2.430823 4.657082 0.000000 4.199701 2.308076 7.763344 4.708487 7.764529 2.308050 9.080627 4.134144 9.081336 1.489023 7.977526 3.769633 7.978360 2.425591 4.979170 3.778926 2.795302 5.727067 1.401825 5.726498 0.000000 4.497981 8.638568 2.307569 5.607305 4.709270 9.259668 2.310706 7.473836 4.130804 8.370570 1.489453 6.279899 3.769283 4.656071 2.416005 3.795766 4.566291 2.794656 5.978261 1.403652 6.987436 0.000000 4.788922 4.710950 6.720665 2.305333 6.721966 4.123074 7.733984 2.310026 7.734782 3.768378 6.773697 1.487581 6.774646 2.421555 4.326044 3.813546 1.404501 4.887127 2.792621 4.886480 2.403486 5.840172 0.000000 4.497741 8.638956 4.709269 5.607819 2.307571 9.260189 4.130809 7.474449 2.310706 8.371035 3.769285 6.280484 1.489453 4.656355 2.416004 3.795761 4.566701 1.403651 5.978591 2.794654 6.987893 2.402421 5.840701 0.000000 5.041161 3.568440 7.717664 3.568278 7.719058 2.724829 8.915858 2.734819 8.916707 2.493845 7.884476 2.495017 7.885471 2.825231 5.201956 4.321575 2.447507 5.845561 2.445236 5.844901 1.401927 6.951565 1.400525 6.952107 0.000000 5.034579 9.267412 3.568594 5.832259 3.568595 9.851943 2.732691 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268 269 270 271 272 1 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13249 0.85913 0.98073 0.84765 1.35535 1.10087 0.93561 0.41229 0.17068 0.32065 1.13261 0.85890 0.98528 0.90588 1.38206 0.92649 1.03772 0.42271 0.15729 0.34410 1.13261 0.85891 0.98445 0.90549 1.20613 1.07223 1.06920 0.34195 0.34901 0.24168 1.13261 0.85891 0.98430 0.90635 0.98027 1.32582 1.04131 0.19275 0.39260 0.34774 1.13261 0.85891 0.98445 0.90549 1.20625 1.06975 1.07156 0.34202 0.34764 0.24298 1.13261 0.85890 0.98493 0.90716 1.10506 1.20360 1.03784 0.25951 0.32046 0.34448 1.13261 0.85890 0.98507 0.90746 0.94301 1.02348 1.37980 0.18272 0.31784 0.42241 1.13261 0.85890 0.98521 0.90744 1.05566 1.25377 1.03672 0.23325 0.34527 0.34251 1.13261 0.85890 0.98507 0.90746 0.94303 1.02294 1.38033 0.18273 0.31762 0.42261 1.15948 0.83052 0.90123 0.55172 1.01850 0.98167 0.98904 0.16610 0.07422 0.28895 1.15948 0.83052 0.90100 0.55486 0.98489 0.98857 1.01475 0.10738 0.26291 0.15864 1.15948 0.83052 0.90042 0.55670 0.97164 1.02871 0.98875 0.04894 0.18990 0.28955 1.15948 0.83052 0.90100 0.55485 0.98490 0.98826 1.01504 0.10741 0.26231 0.15921 1.17433 0.81380 0.75620 0.43999 0.91602 0.92299 0.78739 -0.14121 -0.31831 0.25062 1.17429 0.81379 0.75508 0.42282 0.90030 0.80695 0.92538 -0.07592 0.17625 -0.27551 1.17449 0.81362 0.78877 0.37200 0.94175 0.88747 0.69380 0.07758 0.07587 0.18028 1.17436 0.81378 0.75531 0.62594 0.96439 0.93801 0.71621 0.16456 0.13344 0.18243 1.17436 0.81389 0.75328 0.59721 0.88977 0.76724 0.96606 0.14817 0.19123 0.21064 1.17438 0.81387 0.75528 0.62280 0.91701 0.99138 0.70051 0.17143 0.19935 0.16954 1.17436 0.81389 0.75328 0.59721 0.88980 0.76690 0.96639 0.14817 0.19080 0.21107 1.17437 0.81385 0.76645 0.38471 0.82588 0.92590 0.83496 -0.08216 -0.27273 0.23008 1.17437 0.81386 0.76748 0.37336 0.90242 0.84926 0.83259 -0.14303 0.15213 -0.12156 1.17436 0.81384 0.76629 0.37563 0.95488 0.79467 0.83878 -0.28886 -0.04513 0.23049 1.17437 0.81386 0.76748 0.37336 0.90238 0.85015 0.83174 -0.14296 0.15074 -0.12020 1.17437 0.81389 0.75470 0.63393 0.96550 0.93835 0.71347 0.17514 0.17628 0.17548 1.17434 0.81390 0.75086 0.65426 0.94599 0.77244 0.90725 0.16545 0.17881 0.16342 0.50109 0.19538 0.50149 0.19041 0.49411 0.17568 0.50149 0.19041 0.49093 0.17173 0.49135 0.17246 0.7586 1.0345 -0.0080 1.2829 -184.2944 -167.3766 -161.5446 -6.9948 0.0584 0.0406 -13.2225 3.6953 9.5273 -6.9948 0.0584 0.0406 -59.8430 19.0499 -0.1787 -53.5045 -0.4551 0.0012 95.1839 8.3620 -0.0167 1.1668 -11632.9634 -2497.7825 -2313.6707 -395.7643 3.6436 53.7618 4.2850 1.4585 -3.2986 -2166.9129 -2264.9947 -639.7440 -0.8533 -1.0642 -48.2463 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 0 356.1604999999998 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945442 0.000000 5.681506 9.421250 0.000000 6.375024 7.159028 6.695268 0.000000 5.683003 9.428168 7.154125 6.683710 0.000000 6.407841 2.283911 10.051677 6.332089 10.055880 0.000000 6.794959 10.968845 2.283334 7.273389 6.341351 11.544347 0.000000 7.223139 6.339978 8.437479 2.283845 8.430731 4.879049 9.350551 0.000000 6.795825 10.972945 6.341390 7.266215 2.283335 11.546906 4.892193 9.346481 0.000000 5.171044 1.286258 9.152944 6.113608 9.157990 1.286997 10.645414 5.103522 10.648430 0.000000 5.664658 9.737121 1.288256 6.528021 6.111444 10.360433 1.286341 8.477290 5.104980 9.440662 0.000000 6.170253 6.114703 7.294982 1.288427 7.287656 5.095046 8.149172 1.285800 8.144778 4.990295 7.267073 0.000000 5.665644 9.741850 6.111463 6.520069 1.288256 10.363421 5.104952 8.472898 1.286338 9.444185 4.988766 7.262228 0.000000 2.412093 4.191670 5.848718 4.179419 5.848735 4.812612 7.010003 4.812312 7.010061 3.800486 5.864953 3.795109 5.865066 0.000000 2.409833 6.580498 4.178358 5.004592 4.178313 7.415030 4.811066 6.528789 4.811073 6.369406 3.793006 5.281653 3.792996 2.602892 0.000000 1.260111 5.104095 5.130348 5.153288 5.130692 6.138820 6.166273 6.173161 6.166499 5.009637 5.036396 5.049109 5.036657 1.504164 1.519647 0.000000 3.692080 5.025975 5.800641 2.764561 5.796443 5.023938 6.794321 3.646161 6.791939 4.300733 5.743782 2.497881 5.741014 1.415237 2.985184 2.551318 0.000000 3.278851 7.383239 5.016204 5.271440 2.765382 8.147912 5.027775 6.947139 3.647135 7.144114 4.295763 5.697938 2.498013 3.470557 1.413352 2.539964 3.645793 0.000000 2.837118 2.772415 6.975853 5.019897 6.979085 3.645479 8.319706 5.028568 8.321602 2.499806 7.129870 4.298893 7.132157 1.419748 3.889977 2.510879 2.453597 4.734047 0.000000 3.278091 7.380129 2.765418 5.276037 5.016182 8.145936 3.647140 6.949553 5.027810 7.141741 2.498026 5.700753 4.295773 3.470367 1.413359 2.539706 3.647760 2.448204 4.732285 0.000000 4.239794 2.381110 7.882453 4.778944 7.885175 2.380716 9.260375 4.173598 9.262013 1.496437 8.086581 3.770541 8.088563 2.432349 5.035176 3.798436 2.804296 5.805461 1.403844 5.803998 0.000000 4.531143 8.758555 2.380205 5.769300 4.774548 9.434440 2.380684 7.714064 4.169235 8.472656 1.494052 6.448145 3.765391 4.741722 2.431242 3.826292 4.689183 2.801741 6.068686 1.409751 7.089273 0.000000 4.844489 4.780439 6.891627 2.379360 6.887876 4.163222 7.953774 2.380421 7.951628 3.769080 6.927524 1.494174 6.925144 2.432683 4.393600 3.828335 1.408435 4.982167 2.804729 4.983605 2.399770 5.982382 0.000000 4.531731 8.761098 4.774557 5.765030 2.380197 9.436044 4.169191 7.711794 2.380693 8.474566 3.765375 6.445569 1.494056 4.741812 2.431241 3.826466 4.687591 1.409750 6.069996 2.801748 7.090385 2.394562 5.981098 0.000000 5.105903 3.644529 7.882176 3.643564 7.881831 2.758942 9.136400 2.766115 9.136265 2.495380 8.036888 2.494964 8.036844 2.852061 5.281354 4.355766 2.468614 5.950119 2.468189 5.949991 1.409402 7.093329 1.405931 7.093340 0.000000 5.083326 9.411099 3.643892 6.025588 3.643889 10.053615 2.764881 8.096638 2.764918 9.103395 2.494379 6.819883 2.494392 5.304544 2.853967 4.372016 5.168826 2.471842 6.676944 2.471850 7.689696 1.406446 6.458161 1.406438 7.636448 0.000000 4.063237 6.103670 5.199675 2.402938 5.191428 6.085423 5.936004 3.955117 5.931142 5.393891 4.985837 2.679313 4.980062 2.200864 2.642561 2.811015 1.093831 3.133685 3.458997 3.137985 3.897529 3.932193 2.161274 3.928718 3.442513 4.310305 0.000000 3.380499 7.121414 6.093345 5.490855 2.405948 7.904689 6.090518 6.968013 3.957697 6.913263 5.389243 5.788941 2.681359 3.539908 2.198884 2.780399 3.799721 1.094095 4.631153 3.452806 5.655628 3.895205 5.016496 2.163978 5.857519 3.446226 3.475621 0.000000 2.515813 2.450801 7.311407 6.091520 7.316893 3.992161 8.712108 6.099064 8.715286 2.717018 7.502707 5.393517 7.506463 2.185339 4.221105 2.709847 3.446512 5.078523 1.094631 5.075778 2.178620 6.447626 3.899348 6.449737 3.457115 7.074433 4.370946 4.930714 0.000000 3.379244 7.115606 2.406004 5.498567 6.093322 7.900953 3.957731 6.972142 6.090562 6.908802 2.681394 5.793723 5.389256 3.539501 2.198888 2.779975 3.802962 3.452804 4.627875 1.094095 5.652852 2.163987 5.018903 3.895213 5.857160 3.446241 3.482405 4.380689 4.925641 0.000000 6.176324 3.993205 8.783742 3.998779 8.783362 2.441183 10.047952 2.454691 10.047798 2.717680 8.971605 2.721948 8.971558 3.945550 6.348726 5.449197 3.461154 6.976985 3.459286 6.976848 2.188968 8.081245 2.186882 8.081258 1.093489 8.614369 4.342400 6.854090 4.360365 6.853705 0.000000 6.149920 10.498841 3.998915 6.705258 3.998921 11.093244 2.453918 8.870325 2.453961 10.168558 2.721988 7.614448 2.722002 6.375028 3.947068 5.464908 6.153314 3.464051 7.757650 3.464062 8.740415 2.187768 7.390633 2.187757 8.619736 1.093103 5.229471 4.346018 8.167443 4.346038 9.567062 0.000000 0.2845633 0.0963682 0.0951694 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= 257 258 258 258 258 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= 14196 NPrTT= 76030 LenC2= 11209 LenP2D= 35587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.65D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.12312592891 -1392.28704406683 -0.163918137918 -1381.71166984121 10.575374225618 -1392.29302296884 -10.581353127631 -1390.60788280683 1.685140162018 -1392.93028162135 -2.322398814525 -1392.94373943411 -0.013457812755 -1392.95472555871 -0.010986124599 -1392.96212281045 -0.007397251741 -1392.96369463139 -0.001571820944 -1392.96383613789 -0.000141506495 -1392.96385505016 -0.000018912273 -1392.96387221114 -0.000017160977 -1392.96388142379 -0.000009212651 -1392.96388664473 -0.000005220945 -1392.96394180417 -0.000055159442 -1392.96394555770 -0.000003753528 -1392.96394181523 0.000003742475 -1392.96394590812 -0.000004092891 -1392.96394643708 -0.000000528963 -1392.96394644539 -0.000000008310 -1392.96394644636 -0.000000000969 -1392.96394644651 -0.000000000154 -1392.96394644656 -0.000000000049 -1392.96394644658 -0.000000000021 -1392.96394645 25 1.389515468656e+03 -7.647055807630e+03 2.671315609062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98455978e-01 4.07010747e-01 -3.15054457e-03 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 8 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.007117728 0.080388566 -0.000603690 0.003194972 0.098749657 -0.000765385 0.050974173 0.017987580 -0.082082457 -0.090979607 -0.035592718 0.000285971 0.050953465 0.019283376 0.081805188 0.078268384 -0.061408776 0.000463746 -0.092334443 -0.037014424 0.004886774 0.084241053 -0.053658524 0.000400888 -0.092333564 -0.037082429 -0.004331111 -0.065500232 -0.030557108 0.000249158 0.033646735 0.015523234 0.063321616 0.005351096 0.072181190 -0.000546696 0.033665708 0.014510685 -0.063549172 0.001751349 0.004339455 -0.000036699 0.000476063 0.002952207 -0.000019666 -0.005830229 -0.070330699 0.000525130 -0.008887050 -0.013483611 0.000106776 0.001156647 -0.000291680 0.013734631 0.010706926 0.013195945 -0.000106289 0.001176309 -0.000495913 -0.013722362 -0.016973800 -0.003211047 0.000021185 0.006832616 0.003890604 0.011921628 -0.000215909 0.015886899 -0.000127077 0.006839195 0.003693859 -0.011986554 0.013218190 -0.010763501 0.000082220 -0.015496796 -0.007007964 0.000051916 0.004438175 0.001081700 -0.000003615 -0.002490488 -0.001513960 -0.002738384 -0.001009404 -0.006634537 0.000053902 -0.002486608 -0.001475707 0.002759200 -0.005861010 0.004014550 -0.000031640 0.006390358 0.002843092 -0.000019131 0.098749657 0.034423373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1393.01709754285 -1393.01938167339 -0.002284130539 -1393.01929535949 0.000086313906 -1393.01939666250 -0.000101303017 -1393.01939811032 -0.000001447812 -1393.01940781853 -0.000009708212 -1393.01948219526 -0.000074376728 -1393.01948426263 -0.000002067378 -1393.01947493041 0.000009332228 -1393.01948484666 -0.000009916257 -1393.01948543437 -0.000000587705 -1393.01948544172 -0.000000007355 -1393.01948544540 -0.000000003681 -1393.01948544588 -0.000000000472 -1393.01948544590 -0.000000000025 -1393.01948544600 -0.000000000096 -1393.01948545 16 1.387303125584e+03 -7.565786587697e+03 2.632319089441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243830 IEndB= 243830 NGot= 402653184 MDV= 402500251 LenX= 402500251 LenY= 402425826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846626 -18.846266 -18.844014 -18.843957 -18.840876 -18.840874 -18.840538 -18.840536 -18.828111 -14.257403 -14.254795 -14.251659 -14.251654 -10.064043 -10.036279 -10.035262 -10.030092 -10.030086 -10.005741 -10.004739 -10.003830 -10.002299 -9.999459 -9.996679 -9.996654 -9.995486 -1.157391 -1.155043 -1.151649 -1.151455 -1.024401 -1.003234 -1.000939 -0.997344 -0.997194 -0.888721 -0.882635 -0.813466 -0.807788 -0.803974 -0.784547 -0.708481 -0.703637 -0.699518 -0.695137 -0.677521 -0.626818 -0.578475 -0.574381 -0.560161 -0.552078 -0.531137 -0.520780 -0.518255 -0.516471 -0.516075 -0.512087 -0.511380 -0.511125 -0.508108 -0.506994 -0.504302 -0.484082 -0.481956 -0.477731 -0.469021 -0.467304 -0.438497 -0.429397 -0.418344 -0.413578 -0.413231 -0.404908 -0.401419 -0.392065 -0.324757 -0.320831 -0.317836 -0.316311 -0.311187 -0.308515 -0.305980 -0.305508 -0.302980 -0.299169 -0.296560 -0.292790 -0.283706 -0.280955 -0.278261 -0.277525 -0.271476 -0.188070 -0.183214 -0.182064 -0.176083 -0.166665 -0.112489 -0.096385 -0.088747 -0.074565 -0.006272 0.000408 0.024975 0.030618 0.030849 0.037668 0.063658 0.076335 0.082760 0.089064 0.090272 0.099769 0.100946 0.104459 0.111075 0.112285 0.115756 0.129387 0.141115 0.149495 0.159817 0.163248 0.167905 0.185178 0.188979 0.194671 0.198141 0.207420 0.217182 0.221046 0.221463 0.224837 0.231845 0.242289 0.257306 0.259649 0.263327 0.263721 0.267865 0.271432 0.274382 0.285684 0.292918 0.301928 0.314930 0.315705 0.326154 0.331939 0.336741 0.340400 0.344469 0.346284 0.348826 0.360718 0.368420 0.388876 0.388985 0.396980 0.410515 0.441728 0.446777 0.455913 0.461655 0.472947 0.485035 0.489371 0.490920 0.497559 0.498013 0.499922 0.502765 0.506960 0.514759 0.516412 0.522027 0.524570 0.530538 0.539042 0.554152 0.557481 0.576152 0.595412 0.597868 0.604796 0.609397 0.626322 0.627051 0.633633 0.637306 0.637944 0.645545 0.649883 0.657934 0.663463 0.666212 0.693022 0.706695 0.710084 0.712040 0.724076 0.735147 0.742123 0.758599 0.767089 0.786810 0.794457 0.799848 0.812637 0.819931 0.869964 0.878774 0.894936 0.897326 0.920142 0.924603 0.960879 0.967013 0.978575 0.980953 0.994967 1.027347 1.052834 1.057663 1.070105 1.096309 1.117059 1.227330 1.233619 1.247953 1.258134 1.303847 1.310582 1.355125 1.359326 1.377561 1.413254 1.508119 1.513493 1.519271 1.522934 1.643342 1.698535 1.701262 1.733457 1.738694 22.164778 22.328983 22.469559 22.484748 22.487729 22.508896 22.564424 22.605480 22.613546 22.618239 22.627462 22.699778 22.708435 31.284387 31.289670 31.313720 31.317092 41.402548 41.407017 41.408471 41.411784 41.478294 41.505080 41.508757 41.525946 41.526820 29.116479 29.116589 29.116340 29.116665 29.116510 29.116527 29.116574 29.116613 29.116502 22.046601 22.046640 22.046375 22.046930 15.954248 15.953564 15.953700 15.953541 15.954318 15.953043 15.952608 15.952397 15.952691 15.952795 15.952224 15.954038 15.952473 2.503646 2.505140 2.502521 2.505153 2.626431 2.818035 2.819288 2.816822 2.820720 1.604754 1.597846 1.882067 1.893765 1.774301 1.767017 2.077196 2.059753 1.910112 1.908316 1.729334 1.700270 2.373236 2.375941 2.139720 1.913136 1.655569 1.674817 1.610172 1.664784 2.084853 1.665941 1.752287 2.072504 1.894195 1.753069 1.883491 1.708504 2.514137 2.480653 2.287380 2.356672 2.033834 1.344459 1.475988 1.436848 1.467908 1.544581 1.567854 1.630616 1.418864 1.512588 1.488689 1.549039 2.386841 2.354163 2.423104 2.382518 2.345342 2.385604 2.406725 2.413959 2.585988 2.586455 2.591782 2.591294 2.415988 2.274599 2.284499 2.344674 2.528445 2.225213 1.780015 2.082386 2.083945 2.010496 2.878086 2.982406 2.136402 2.154830 3.069242 3.061857 1.895884 1.641795 1.735488 1.968027 1.913383 2.148561 2.074798 2.256969 2.108874 2.567450 1.995805 2.416415 2.507955 1.618663 2.747360 2.632284 1.949213 1.492447 3.011480 2.611791 3.067956 1.670748 1.236230 1.340266 1.328583 2.256601 1.697644 1.554954 1.626063 1.439461 1.873449 1.766557 1.703674 1.495657 1.977221 2.218365 1.456963 1.965901 1.546535 2.013526 1.729810 1.942995 1.919594 2.059930 2.165570 2.345854 2.628556 2.493683 1.686493 2.207509 2.095630 2.541630 2.839853 1.622418 2.075536 1.842509 2.115390 2.284948 1.955097 2.287707 2.232072 2.505687 2.172770 2.515246 2.390612 2.656090 2.980863 2.521092 2.129975 2.218300 3.104392 3.117977 2.479850 2.416063 2.307335 2.026539 2.165800 2.111484 2.226251 2.621133 2.513205 2.446636 2.505306 2.533999 2.468691 2.618392 2.592337 2.462759 2.530428 2.364277 2.265665 2.261734 2.306879 2.469173 2.404973 2.509041 2.512227 2.427679 2.483235 2.314367 2.159405 2.388805 2.476625 2.477984 2.464007 2.602520 2.767604 2.584766 2.828095 2.913532 2.858057 2.939363 2.949714 2.971295 2.935055 3.040844 3.079397 3.068405 2.994840 3.082108 2.661391 2.679075 2.675799 2.762320 3.867097 3.884939 4.054562 4.055273 3.026537 3.083093 4.824552 4.817325 4.876295 4.856360 5.151351 5.339851 5.344925 5.373420 5.377509 57.410285 57.403475 57.416733 57.409004 57.409192 57.409558 57.401138 57.398687 57.398721 57.390579 57.400068 57.384599 57.386553 80.067125 80.067036 80.067062 80.066996 105.851761 105.851896 105.850956 105.851097 105.843048 105.838909 105.838910 105.836839 105.837221 1.387303125584D+03 PT7369.500S 2018-02-22T16:34:17.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O O N N N N C C C C C C C C C C C C C H H H H H H -0.115470 -0.153020 -0.161663 -0.162649 -0.161657 -0.154556 -0.153298 -0.151346 -0.153299 0.038554 0.037008 0.035386 0.037014 0.398172 0.376565 -0.005614 -0.468428 -0.511866 -0.515563 -0.511870 0.398701 0.399110 0.385066 0.399071 -0.521116 -0.526706 0.303529 0.308104 0.330210 0.308100 0.337342 0.336189 0.00000 -18.84087 -18.84054 -18.84054 -18.82811 -14.25740 -14.25479 -14.25166 -14.25165 -10.06404 -10.03628 -10.03526 -10.03009 -10.03009 -10.00574 -10.00474 -10.00383 -10.00230 -9.99946 -9.99668 -9.99665 -9.99549 -1.15739 -1.15504 -1.15165 -1.15146 -1.02440 -1.00323 -1.00094 -0.99734 -0.99719 -0.88872 -0.88263 -0.81347 -0.80779 -0.80397 -0.78455 -0.70848 -0.70364 -0.69952 -0.69514 -0.67752 -0.62682 -0.57848 -0.57438 -0.56016 -0.55208 -0.53114 -0.52078 -0.51825 -0.51647 -0.51607 -0.51209 -0.51138 -0.51113 -0.50811 -0.50699 -0.50430 -0.48408 -0.48196 -0.47773 -0.46902 -0.46730 -0.43850 -0.42940 -0.41834 -0.41358 -0.41323 -0.40491 -0.40142 -0.39206 -0.32476 -0.32083 -0.31784 -0.31631 -0.31119 -0.30852 -0.30598 -0.30551 -0.30298 -0.29917 -0.29656 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0.81993 0.86996 0.87877 0.89494 0.89733 0.92014 0.92460 0.96088 0.96701 0.97858 0.98095 0.99497 1.02735 1.05283 1.05766 1.07010 1.09631 1.11706 1.22733 1.23362 1.24795 1.25813 1.30385 1.31058 1.35513 1.35933 1.37756 1.41325 1.50812 1.51349 1.51927 1.52293 1.64334 1.69854 1.70126 1.73346 1.73869 22.16478 22.32898 22.46956 22.48475 22.48773 22.50890 22.56442 22.60548 22.61355 22.61824 22.62746 22.69978 22.70843 31.28439 31.28967 31.31372 31.31709 41.40255 41.40702 41.40847 41.41178 41.47829 41.50508 41.50876 41.52595 41.52682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O O N N N N C C C C C C C C C C C C C H H H H H H -0.147601 -0.171596 -0.181905 -0.181277 -0.181905 -0.173347 -0.172925 -0.170214 -0.172921 0.026123 0.023886 0.021683 0.023908 0.387667 0.358144 -0.003812 -0.468910 -0.498221 -0.493341 -0.498217 0.426163 0.433615 0.426594 0.433569 -0.499203 -0.507896 0.308088 0.312664 0.338000 0.312606 0.345735 0.344845 0.00000 3.61042730e-01 3.92824916e-01 -3.09728352e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9177 0.9985 -0.0079 1.3561 -188.3089 -169.7396 -163.9433 -6.8151 0.0654 0.1002 -14.3116 4.2576 10.0540 -6.8151 0.0654 0.1002 -61.5935 22.9690 -0.0335 -57.8237 -5.5157 0.2644 104.1276 6.6466 -0.2057 1.2484 -12254.8343 -2577.7974 -2379.9135 -394.4264 4.6513 101.4505 7.2463 0.7393 -0.4948 -2272.4262 -2405.3728 -661.0233 0.6953 -1.1459 -32.5902 0 -1393.0194854 6.058E-9 4.151E-5 -10.6403408,3.1654569,7.4748839,-5.0668332,0.0486151,0.074485 C01 [X(C13H6N4O9)] 0.3610427 0.3928249 -0.0030973 @ 0.000008078 0.000077994 0.000000955 0.000039577 0.000078729 -0.000025708 0.000040790 0.000006376 -0.000066440 -0.000061819 -0.000062454 -0.000028548 0.000030681 0.000035405 0.000066080 0.000083243 -0.000018920 -0.000024791 -0.000074284 -0.000034995 -0.000002606 0.000052327 -0.000061257 -0.000028581 -0.000084669 -0.000007527 0.000003061 -0.000082931 -0.000035649 0.000070984 0.000015805 0.000025643 0.000064398 0.000012950 0.000090406 0.000083018 0.000044942 -0.000051927 -0.000064880 -0.000008374 0.000017260 0.000013373 -0.000000223 0.000053166 0.000008181 -0.000013003 -0.000009035 -0.000021321 -0.000034329 -0.000013428 -0.000002612 0.000044936 -0.000035032 0.000030554 -0.000005174 0.000051968 -0.000001879 0.000044410 -0.000029057 -0.000031957 0.000067764 0.000024181 -0.000017919 -0.000054778 -0.000013556 -0.000058718 0.000003852 -0.000073827 -0.000020690 -0.000065344 0.000009586 0.000059961 0.000026847 -0.000018181 -0.000005253 -0.000034442 -0.000022495 0.000000813 0.000038053 0.000014394 0.000000047 -0.000016134 0.000002846 -0.000025731 -0.000004233 -0.000054801 0.000000083 -0.000016086 0.000004362 0.000026390 -0.000049132 0.000035106 -0.000000223 0.000050698 0.000014720 -0.000000040 356.1604999999998 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000257899 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H6N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.1604999999998 0 1 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3290.inp" -scrdir="/scratch/" chk=000257899-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257899 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 16 16 16 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000089 0.000043 0.050930 0.014165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.247192e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2153.1449306556 272 648 272 92 92 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 0 356.1604999999998 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.945442 0.000000 5.681507 9.421251 0.000000 6.375024 7.159027 6.695268 0.000000 5.683002 9.428168 7.154125 6.683711 0.000000 6.407841 2.283910 10.051677 6.332089 10.055881 0.000000 6.794959 10.968846 2.283334 7.273390 6.341351 11.544347 0.000000 7.223139 6.339978 8.437479 2.283845 8.430732 4.879049 9.350552 0.000000 6.795825 10.972945 6.341389 7.266215 2.283335 11.546906 4.892193 9.346481 0.000000 5.171044 1.286258 9.152944 6.113607 9.157991 1.286996 10.645414 5.103522 10.648430 0.000000 5.664658 9.737121 1.288256 6.528020 6.111444 10.360433 1.286341 8.477290 5.104980 9.440662 0.000000 6.170253 6.114703 7.294982 1.288427 7.287656 5.095046 8.149172 1.285800 8.144778 4.990295 7.267073 0.000000 5.665643 9.741850 6.111462 6.520069 1.288257 10.363421 5.104951 8.472898 1.286338 9.444185 4.988766 7.262227 0.000000 2.412092 4.191670 5.848718 4.179418 5.848735 4.812612 7.010003 4.812313 7.010061 3.800486 5.864953 3.795109 5.865065 0.000000 2.409833 6.580498 4.178357 5.004592 4.178314 7.415029 4.811066 6.528789 4.811074 6.369405 3.793006 5.281653 3.792997 2.602892 0.000000 1.260111 5.104095 5.130348 5.153287 5.130692 6.138820 6.166273 6.173161 6.166498 5.009637 5.036396 5.049109 5.036656 1.504163 1.519647 0.000000 3.692080 5.025976 5.800641 2.764560 5.796443 5.023938 6.794321 3.646162 6.791939 4.300733 5.743782 2.497881 5.741014 1.415238 2.985184 2.551318 0.000000 3.278850 7.383240 5.016203 5.271440 2.765382 8.147912 5.027775 6.947139 3.647136 7.144114 4.295762 5.697938 2.498014 3.470557 1.413352 2.539964 3.645792 0.000000 2.837119 2.772416 6.975853 5.019896 6.979086 3.645479 8.319707 5.028568 8.321603 2.499805 7.129870 4.298892 7.132158 1.419748 3.889976 2.510879 2.453597 4.734047 0.000000 3.278091 7.380129 2.765418 5.276036 5.016182 8.145936 3.647141 6.949553 5.027810 7.141740 2.498026 5.700753 4.295772 3.470367 1.413359 2.539706 3.647759 2.448203 4.732285 0.000000 4.239794 2.381110 7.882453 4.778943 7.885176 2.380716 9.260375 4.173598 9.262013 1.496437 8.086581 3.770541 8.088563 2.432349 5.035176 3.798436 2.804296 5.805461 1.403843 5.803998 0.000000 4.531143 8.758555 2.380205 5.769299 4.774548 9.434439 2.380684 7.714063 4.169235 8.472656 1.494052 6.448144 3.765390 4.741721 2.431242 3.826292 4.689182 2.801741 6.068686 1.409751 7.089272 0.000000 4.844489 4.780439 6.891627 2.379360 6.887876 4.163222 7.953775 2.380422 7.951628 3.769080 6.927524 1.494175 6.925144 2.432683 4.393600 3.828335 1.408435 4.982167 2.804729 4.983605 2.399769 5.982381 0.000000 4.531731 8.761098 4.774557 5.765030 2.380197 9.436044 4.169191 7.711794 2.380693 8.474566 3.765375 6.445569 1.494055 4.741812 2.431242 3.826466 4.687590 1.409750 6.069997 2.801748 7.090385 2.394562 5.981098 0.000000 5.105904 3.644529 7.882176 3.643563 7.881831 2.758942 9.136400 2.766116 9.136264 2.495380 8.036888 2.494964 8.036844 2.852061 5.281353 4.355766 2.468614 5.950118 2.468188 5.949991 1.409402 7.093328 1.405931 7.093340 0.000000 5.083325 9.411099 3.643892 6.025587 3.643889 10.053615 2.764881 8.096638 2.764918 9.103395 2.494379 6.819882 2.494392 5.304543 2.853967 4.372016 5.168826 2.471841 6.676944 2.471851 7.689696 1.406445 6.458160 1.406438 7.636447 0.000000 4.063238 6.103670 5.199675 2.402938 5.191429 6.085423 5.936004 3.955117 5.931143 5.393891 4.985837 2.679313 4.980062 2.200864 2.642562 2.811015 1.093830 3.133685 3.458997 3.137985 3.897529 3.932193 2.161274 3.928718 3.442513 4.310305 0.000000 3.380499 7.121415 6.093345 5.490855 2.405947 7.904689 6.090518 6.968013 3.957697 6.913263 5.389243 5.788941 2.681358 3.539908 2.198885 2.780399 3.799721 1.094096 4.631154 3.452806 5.655629 3.895205 5.016497 2.163978 5.857520 3.446225 3.475622 0.000000 2.515813 2.450802 7.311408 6.091520 7.316893 3.992161 8.712108 6.099065 8.715286 2.717018 7.502707 5.393518 7.506463 2.185339 4.221105 2.709848 3.446513 5.078523 1.094631 5.075778 2.178621 6.447626 3.899348 6.449738 3.457116 7.074433 4.370947 4.930715 0.000000 3.379244 7.115606 2.406005 5.498567 6.093322 7.900953 3.957732 6.972143 6.090562 6.908802 2.681394 5.793724 5.389255 3.539501 2.198887 2.779975 3.802962 3.452803 4.627875 1.094095 5.652852 2.163987 5.018903 3.895213 5.857161 3.446241 3.482405 4.380689 4.925641 0.000000 6.176324 3.993204 8.783742 3.998778 8.783362 2.441183 10.047952 2.454691 10.047798 2.717680 8.971605 2.721948 8.971558 3.945550 6.348725 5.449197 3.461155 6.976984 3.459285 6.976848 2.188968 8.081244 2.186882 8.081258 1.093489 8.614368 4.342399 6.854090 4.360365 6.853705 0.000000 6.149920 10.498841 3.998915 6.705258 3.998921 11.093244 2.453918 8.870325 2.453961 10.168558 2.721988 7.614448 2.722001 6.375028 3.947069 5.464908 6.153313 3.464051 7.757651 3.464062 8.740415 2.187768 7.390633 2.187756 8.619736 1.093104 5.229471 4.346018 8.167443 4.346039 9.567062 0.000000 C13H6N4O9 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 0 356.1604999999998 AuxInfo=1/0/N:17,19,18,20,25,26,14,15,23,21,24,22,16,12,10,13,11,1,4,8,2,6,5,9,3,7/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12)(14,15,16,17)(19,20,21,22,23,24,25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1/rA:32O1O1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s6;s3s7;s4s8;s5s9;;;s1s14s15;s14;s15;s14;s15;s10s19;s11s20;s12s17;s13s18;s21s23;s22s24;s17;s18;s19;s20;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2845634 0.0963682 0.0951694 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= 14196 NPrTT= 76030 LenC2= 11209 LenP2D= 35587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.65D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 258 258 258 258 258 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1392.07878025921 -1392.25522913126 -0.176448872047 -1381.74118825639 10.514040874863 -1392.16307378118 -10.421885524784 -1390.76368809599 1.399385685184 -1393.00057441495 -2.236886318960 -1392.99984755767 0.000726857286 -1393.00719783642 -0.007350278756 -1393.01827438828 -0.011076551863 -1393.01928792012 -0.001013531833 -1393.01938230985 -0.000094389734 -1393.01940613569 -0.000023825838 -1393.01942182465 -0.000015688958 -1393.01948031802 -0.000058493375 -1393.01948178910 -0.000001471080 -1393.01947401389 0.000007775213 -1393.01948308037 -0.000009066483 -1393.01948425857 -0.000001178195 -1393.01948429519 -0.000000036619 -1393.01948430114 -0.000000005957 -1393.01948430209 -0.000000000941 -1393.01948430213 -0.000000000046 -1393.01948430218 -0.000000000046 -1393.01948430218 -0.000000000001 -1393.01948430 24 1.387303137832e+03 -7.565786687710e+03 2.632319134920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244270 IEndB= 244270 NGot= 402653184 MDV= 402499811 LenX= 402499811 LenY= 402425386 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.67D-14 1.01D-09 XBig12= 9.21D+02 1.06D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.67D-14 1.01D-09 XBig12= 2.17D+03 8.92D+00. 96 vectors produced by pass 2 Test12= 1.67D-14 1.01D-09 XBig12= 3.25D+00 2.48D-01. 96 vectors produced by pass 3 Test12= 1.67D-14 1.01D-09 XBig12= 5.58D-03 7.74D-03. 96 vectors produced by pass 4 Test12= 1.67D-14 1.01D-09 XBig12= 1.49D-06 1.11D-04. 41 vectors produced by pass 5 Test12= 1.67D-14 1.01D-09 XBig12= 2.65D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 1.67D-14 1.01D-09 XBig12= 8.22D-14 4.29D-08. 2 vectors produced by pass 7 Test12= 1.67D-14 1.01D-09 XBig12= 2.50D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 526 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.871 -22.469 189.017 -0.607 0.406 169.016 678.775 -58.883 477.512 -1.575 2.972 362.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4239.400S 2018-02-22T16:52:07.000+01:00 -18.84663 -18.84627 -18.84401 -18.84396 -18.84087 -18.84087 -18.84054 -18.84054 -18.82811 -14.25740 -14.25480 -14.25166 -14.25165 -10.06404 -10.03628 -10.03526 -10.03009 -10.03009 -10.00574 -10.00474 -10.00383 -10.00230 -9.99946 -9.99668 -9.99665 -9.99548 -1.15739 -1.15504 -1.15165 -1.15145 -1.02440 -1.00323 -1.00094 -0.99734 -0.99719 -0.88872 -0.88263 -0.81347 -0.80779 -0.80397 -0.78455 -0.70848 -0.70364 -0.69952 -0.69514 -0.67752 -0.62682 -0.57848 -0.57438 -0.56016 -0.55208 -0.53114 -0.52078 -0.51825 -0.51647 -0.51608 -0.51209 -0.51138 -0.51113 -0.50811 -0.50699 -0.50430 -0.48408 -0.48196 -0.47773 -0.46902 -0.46730 -0.43850 -0.42940 -0.41834 -0.41358 -0.41323 -0.40491 -0.40142 -0.39206 -0.32476 -0.32083 -0.31784 -0.31631 -0.31119 -0.30852 -0.30598 -0.30551 -0.30298 -0.29917 -0.29656 -0.29279 -0.28371 -0.28096 -0.27826 -0.27752 -0.27148 -0.18807 -0.18321 -0.18206 -0.17608 -0.16666 -0.11249 -0.09639 -0.08875 -0.07456 -0.00627 0.00041 0.02497 0.03062 0.03085 0.03767 0.06366 0.07633 0.08276 0.08906 0.09027 0.09977 0.10095 0.10446 0.11108 0.11229 0.11576 0.12939 0.14112 0.14950 0.15982 0.16325 0.16790 0.18518 0.18898 0.19467 0.19814 0.20742 0.21718 0.22104 0.22147 0.22484 0.23185 0.24229 0.25730 0.25965 0.26333 0.26372 0.26786 0.27143 0.27438 0.28568 0.29292 0.30193 0.31493 0.31571 0.32616 0.33194 0.33674 0.34040 0.34447 0.34629 0.34883 0.36072 0.36842 0.38888 0.38898 0.39698 0.41052 0.44173 0.44678 0.45591 0.46166 0.47295 0.48503 0.48937 0.49092 0.49756 0.49801 0.49992 0.50276 0.50696 0.51476 0.51641 0.52203 0.52457 0.53054 0.53904 0.55415 0.55748 0.57615 0.59541 0.59787 0.60480 0.60940 0.62632 0.62705 0.63363 0.63731 0.63794 0.64554 0.64988 0.65793 0.66346 0.66621 0.69302 0.70670 0.71008 0.71204 0.72408 0.73515 0.74212 0.75860 0.76709 0.78681 0.79446 0.79985 0.81264 0.81993 0.86996 0.87877 0.89493 0.89733 0.92014 0.92461 0.96088 0.96701 0.97858 0.98095 0.99497 1.02735 1.05283 1.05766 1.07010 1.09631 1.11706 1.22733 1.23362 1.24795 1.25813 1.30384 1.31059 1.35512 1.35933 1.37756 1.41325 1.50812 1.51349 1.51927 1.52293 1.64334 1.69854 1.70126 1.73346 1.73869 22.16478 22.32898 22.46956 22.48475 22.48773 22.50890 22.56442 22.60548 22.61355 22.61824 22.62746 22.69978 22.70844 31.28439 31.28967 31.31372 31.31709 41.40255 41.40702 41.40847 41.41178 41.47829 41.50508 41.50876 41.52595 41.52682 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 O O O O O O O O O N N N N C C C C C C C C C C C C C H H H H H H -0.147601 -0.171595 -0.181900 -0.181277 -0.181911 -0.173346 -0.172927 -0.170214 -0.172921 0.026122 0.023899 0.021689 0.023897 0.387651 0.358156 -0.003806 -0.468908 -0.498235 -0.493336 -0.498217 0.426157 0.433550 0.426591 0.433623 -0.499190 -0.507886 0.308088 0.312652 0.337996 0.312621 0.345735 0.344844 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 23 24 25 26 O O O O O O O O O N N N N C C C C C C C C C C C C C -0.147601 -0.171595 -0.181900 -0.181277 -0.181911 -0.173346 -0.172927 -0.170214 -0.172921 0.026122 0.023899 0.021689 0.023897 0.387651 0.358156 -0.003806 -0.160820 -0.185584 -0.155340 -0.185596 0.426157 0.433550 0.426591 0.433623 -0.153455 -0.163042 0.00000 3.62196187e-01 -3.91613341e-01 -1.17529948e-02 2.91870692e+02 -2.24694522e+01 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