Gaussian 09 GINC-KIMIK2019 CBGUSER 000243225 EM64L-G09RevD.01 21-Jan-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 344.1497999999998 0 1 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28800.inp" -scrdir="/scratch/" chk=000243225.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000243225 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 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 14 20 10 11 10 11 12 12 13 13 15 16 17 23 15 16 18 19 18 19 26 27 21 22 24 28 25 29 24 25 30 31 1.3745 1.4039 1.2137 1.2137 1.2112 1.2113 1.214 1.214 1.22 1.2192 1.4897 1.4896 1.4896 1.4756 1.4119 1.4119 1.4014 1.4015 1.4017 1.4017 1.1081 1.1082 1.398 1.4046 1.3955 1.086 1.3894 1.0912 1.4047 1.41 1.0979 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 4 3 3 5 6 6 7 8 8 9 1 1 15 10 10 14 11 11 14 12 12 18 15 15 17 16 16 17 1 1 21 20 20 24 20 20 25 13 13 24 21 21 23 22 22 23 1 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 20 4 15 15 5 16 16 7 17 17 9 23 23 15 16 16 14 18 18 14 19 19 18 19 19 17 26 26 17 27 27 21 22 22 24 28 28 25 29 29 24 25 25 23 30 30 23 31 31 120.8994 126.8221 115.9221 117.2481 126.818 115.9245 117.2499 126.7606 116.6195 116.6195 125.0886 117.3815 117.5299 119.6826 119.7325 119.9701 121.6719 118.2956 120.0227 121.6827 118.2897 120.0175 119.2519 119.2522 121.4949 119.2347 120.3047 120.4602 119.2388 120.3021 120.4588 123.9128 111.9611 124.1261 117.4504 122.2219 120.3277 117.5971 120.4579 121.945 119.2824 119.2095 121.5082 119.724 120.618 119.658 119.5942 120.8257 119.5801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 14 14 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 1 1 16 16 1 1 15 15 10 10 14 14 11 11 14 14 12 12 19 19 12 12 18 18 1 1 22 22 1 1 21 21 20 20 28 28 20 20 29 29 13 13 25 25 13 13 24 24 1 1 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 14 20 20 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 15 16 21 22 14 18 14 18 14 19 14 19 18 19 18 19 24 25 24 25 10 18 10 18 11 19 11 19 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 27 24 28 24 28 25 29 25 29 23 30 23 30 23 31 23 31 21 30 21 30 22 31 22 31 94.6739 -94.3165 -0.1472 179.8886 160.0625 -18.8024 -20.8795 160.2556 -160.1515 18.6913 20.7796 -160.3776 -0.2909 -179.9259 179.9291 0.2941 -0.0171 179.9831 179.9977 -0.0021 -9.3426 169.5031 179.6694 -1.4849 9.3173 -169.5059 -179.6993 1.4776 -179.9812 0.225 1.1346 -178.6592 -179.9829 -0.1974 -1.1201 178.6654 179.579 -0.6276 -0.7945 178.999 -179.5862 0.6287 0.7873 -178.9979 -179.9654 0.031 -0.0055 179.9909 179.9689 -0.0331 0.0048 -179.9972 0.0025 -179.999 -179.994 0.0045 -0.001 179.9975 -179.999 -0.0005 -179.9988 0.0027 0.001 -179.9975 179.998 -0.0005 -0.0018 179.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 70668 LenC2= 10776 LenP2D= 34690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.56D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00400 0.00506 0.00510 0.00692 0.01536 0.01599 0.01616 0.01620 0.01680 0.01990 0.01996 0.02009 0.02019 0.02031 0.02055 0.02068 0.02072 0.02085 0.02106 0.02110 0.02116 0.02133 0.02154 0.04089 0.09443 0.09645 0.09685 0.09841 0.13346 0.15929 0.15998 0.15999 0.16000 0.16014 0.18663 0.22011 0.22233 0.23235 0.23525 0.24067 0.24312 0.24739 0.24867 0.24984 0.24994 0.24999 0.24999 0.25000 0.25000 0.25030 0.25077 0.25106 0.25364 0.27444 0.30902 0.32502 0.32797 0.33202 0.33409 0.33883 0.33924 0.34466 0.34681 0.35283 0.37546 0.40978 0.41893 0.42694 0.43329 0.44137 0.44793 0.44908 0.45350 0.45518 0.45822 0.47233 0.47728 0.50153 0.50691 0.62383 0.93131 0.95541 0.96498 0.98082 0.98258 0.98347 0.99434 RFO step: Lambda=-1.30408380D-07. 1 2 0.00091969 0.00000049 0.00000065 0.00000048 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 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 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 2.61929 2.69499 2.43298 2.43300 2.42848 2.42848 2.43171 2.43170 2.44140 2.44046 2.81754 2.81761 2.81863 2.79782 2.69469 2.69476 2.65448 2.65458 2.65461 2.65457 2.06684 2.06684 2.66379 2.66154 2.65663 2.06706 2.65581 2.06480 2.66827 2.67038 2.06516 2.06477 2.15528 2.18796 2.03691 2.05804 2.18784 2.03690 2.05819 2.18683 2.04817 2.04819 2.16685 2.05833 2.05800 2.11360 2.11460 2.03570 2.11221 2.03607 2.13470 2.11261 2.03588 2.13448 2.07650 2.07649 2.12999 2.06531 2.10724 2.11054 2.06548 2.10707 2.11054 2.14277 2.00202 2.13839 2.07117 2.11516 2.09685 2.07348 2.08853 2.12117 2.07623 2.07792 2.12904 2.07811 2.12162 2.08345 2.07618 2.12142 2.08559 1.68060 -1.67778 -0.00211 3.13987 2.58739 -0.53290 -0.57817 2.58472 -2.59018 0.52948 0.57476 -2.58876 -0.01094 -3.13107 3.13108 0.01095 -0.00006 3.14149 -3.14150 0.00005 -0.16453 2.95454 -3.09872 0.02035 0.16383 -2.95458 3.09788 -0.02052 3.12646 -0.00062 0.00646 -3.12062 -3.12550 0.00127 -0.00613 3.12064 3.12850 -0.02763 -0.03524 3.09182 -3.12866 0.02778 0.03508 -3.09166 -3.14128 0.00020 -0.00010 3.14138 3.14130 -0.00036 0.00009 -3.14157 0.00004 3.14158 -3.14144 0.00010 -0.00001 3.14155 -3.14154 0.00002 3.14158 0.00004 0.00004 -3.14151 3.14159 0.00003 -0.00005 3.14157 0.00001 0.00002 -0.00007 -0.00007 0.00010 0.00011 0.00000 0.00000 -0.00004 -0.00004 0.00002 0.00001 0.00004 0.00006 0.00007 0.00004 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0.00014 0.00018 -0.00011 -0.00018 0.00013 0.00005 -0.00007 0.00005 -0.00011 0.00001 -0.00015 -0.00007 -0.00005 0.00002 0.00013 0.00001 0.00004 -0.00008 -0.00006 -0.00005 0.00003 0.00004 0.00004 0.00005 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00009 -0.00008 -0.00008 0.00013 0.00013 0.00000 0.00000 -0.00006 -0.00005 0.00000 0.00000 0.00016 0.00024 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 -0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00006 0.00014 -0.00008 -0.00008 0.00015 -0.00006 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00008 -0.00010 0.00004 -0.00001 0.00005 -0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00014 -0.00014 0.00000 0.00014 -0.00014 -0.00003 0.00000 0.00003 -0.00003 0.00004 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00007 -0.00003 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-0.00016 0.00005 0.00011 -0.00003 -0.00008 0.00004 0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00005 0.00012 -0.00017 0.00003 0.00013 -0.00016 -0.00005 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00080 0.00000 0.00022 0.00012 -0.00140 -0.00109 -0.00103 -0.00072 0.00138 0.00130 0.00136 0.00128 -0.00017 -0.00004 0.00004 0.00016 0.00008 0.00009 -0.00008 -0.00006 -0.00032 -0.00065 0.00047 0.00014 0.00056 0.00064 -0.00021 -0.00014 -0.00035 -0.00027 -0.00004 0.00004 0.00011 0.00010 0.00004 0.00003 0.00006 -0.00002 -0.00007 -0.00015 -0.00006 -0.00005 0.00007 0.00007 -0.00007 -0.00006 0.00003 0.00004 0.00005 0.00005 -0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 2.61930 2.69508 2.43290 2.43292 2.42860 2.42860 2.43172 2.43171 2.44135 2.44041 2.81748 2.81756 2.81873 2.79801 2.69477 2.69483 2.65444 2.65453 2.65459 2.65454 2.06684 2.06684 2.66379 2.66153 2.65666 2.06707 2.65580 2.06479 2.66821 2.67037 2.06517 2.06477 2.15532 2.18785 2.03702 2.05805 2.18771 2.03702 2.05818 2.18684 2.04816 2.04819 2.16689 2.05832 2.05797 2.11356 2.11445 2.03575 2.11231 2.03604 2.13462 2.11265 2.03590 2.13442 2.07649 2.07649 2.13000 2.06535 2.10736 2.11038 2.06551 2.10720 2.11038 2.14273 2.00202 2.13844 2.07113 2.11521 2.09684 2.07345 2.08853 2.12120 2.07621 2.07789 2.12908 2.07810 2.12159 2.08350 2.07616 2.12139 2.08563 1.68140 -1.67778 -0.00189 3.13999 2.58600 -0.53399 -0.57920 2.58400 -2.58881 0.53079 0.57612 -2.58748 -0.01111 -3.13112 3.13112 0.01111 0.00001 3.14158 -3.14158 -0.00002 -0.16485 2.95389 -3.09825 0.02049 0.16438 -2.95395 3.09767 -0.02066 3.12611 -0.00089 0.00642 -3.12058 -3.12539 0.00138 -0.00610 3.12067 3.12856 -0.02765 -0.03531 3.09167 -3.12872 0.02773 0.03515 -3.09159 -3.14135 0.00014 -0.00007 3.14141 3.14134 -0.00031 0.00004 3.14157 0.00005 3.14157 -3.14144 0.00009 0.00002 3.14156 -3.14152 0.00003 3.14157 0.00004 0.00001 -3.14152 3.14158 0.00003 -0.00004 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000023 0.005264 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.545717e-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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 25 14 20 10 11 10 11 12 12 13 13 15 16 17 23 15 16 18 19 18 19 26 27 21 22 24 28 25 29 24 25 30 31 1.3861 1.4261 1.2875 1.2875 1.2851 1.2851 1.2868 1.2868 1.2919 1.2914 1.491 1.491 1.4916 1.4805 1.426 1.426 1.4047 1.4047 1.4048 1.4047 1.0937 1.0937 1.4096 1.4084 1.4058 1.0938 1.4054 1.0926 1.412 1.4131 1.0928 1.0926 -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 = 0.0001|-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 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 14 2 2 4 3 3 5 6 6 7 8 8 9 1 1 15 10 10 14 11 11 14 12 12 18 15 15 17 16 16 17 1 1 21 20 20 24 20 20 25 13 13 24 21 21 23 22 22 23 1 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 20 4 15 15 5 16 16 7 17 17 9 23 23 15 16 16 14 18 18 14 19 19 18 19 19 17 26 26 17 27 27 21 22 22 24 28 28 25 29 29 24 25 25 23 30 30 23 31 31 123.4882 125.3609 116.7062 117.9169 125.3537 116.7056 117.9256 125.2959 117.3514 117.3527 124.1515 117.9337 117.9147 121.1002 121.1579 116.6371 121.0206 116.6583 122.3094 121.0434 116.6476 122.2966 118.9746 118.974 122.0395 118.3334 120.736 120.9253 118.3433 120.7261 120.9251 122.7718 114.7075 122.5208 118.6694 121.19 120.1406 118.8015 119.6642 121.5344 118.9594 119.0558 121.9848 119.0671 121.5599 119.373 118.9565 121.5482 119.4954 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 14 14 2 2 4 4 3 3 5 5 6 6 7 7 8 8 9 9 1 1 16 16 1 1 15 15 10 10 14 14 11 11 14 14 12 12 19 19 12 12 18 18 1 1 22 22 1 1 21 21 20 20 28 28 20 20 29 29 13 13 25 25 13 13 24 1 1 1 1 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 14 20 20 15 15 15 15 16 16 16 16 17 17 17 17 23 23 23 23 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 15 16 21 22 14 18 14 18 14 19 14 19 18 19 18 19 24 25 24 25 10 18 10 18 11 19 11 19 17 26 17 26 17 27 17 27 15 26 15 26 16 27 16 27 24 28 24 28 25 29 25 29 23 30 23 30 23 31 23 31 21 30 21 30 22 31 22 96.2915 -96.1297 -0.1207 179.9014 148.2466 -30.5331 -33.1269 148.0934 -148.4064 30.3372 32.9313 -148.3251 -0.6268 -179.3972 179.398 0.6276 -0.0036 179.9939 -179.9947 0.0028 -9.427 169.2826 -177.5434 1.1662 9.3865 -169.285 177.4956 -1.1759 179.133 -0.0356 0.3704 -178.7983 -179.0779 0.073 -0.3513 178.7996 179.2501 -1.5829 -2.019 177.148 -179.2593 1.5916 2.0098 -177.1394 -179.9821 0.0113 -0.0058 179.9876 179.983 -0.0206 0.005 180.0014 0.0022 179.9994 -179.9913 0.0059 -0.0006 179.9976 -179.9969 0.0013 179.9995 0.0023 0.0021 -179.9952 179.9997 0.0015 -0.0029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.1497999999998 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.030608 0.000000 4.032309 6.977982 0.000000 2.618318 2.168491 6.341067 0.000000 2.618938 6.340640 2.168470 5.088022 0.000000 6.282853 4.827327 6.200234 6.165840 7.004801 0.000000 6.283067 6.200775 4.826550 7.004393 6.166223 2.170673 0.000000 6.290756 8.469583 8.459836 6.469450 6.461878 10.989198 10.986746 0.000000 6.242027 8.762087 8.752759 6.609303 6.600832 11.813455 11.811142 2.164488 0.000000 2.882659 1.213704 6.069582 1.211248 5.220457 5.039162 6.032756 7.439948 7.715340 0.000000 2.883893 6.069379 1.213702 5.220626 1.211271 6.032681 5.039008 7.432425 7.707786 5.068159 0.000000 5.644837 5.045342 5.044742 6.012816 6.013199 1.214023 1.214023 10.453754 11.243741 4.976024 4.975923 0.000000 5.610109 8.044890 8.035530 5.938529 5.930373 10.842919 10.840620 1.220023 1.219201 6.979940 6.972419 10.280924 0.000000 1.374521 3.567634 3.567914 2.818670 2.818608 4.946679 4.946670 6.996202 7.286783 2.534036 2.534142 4.282179 6.503915 0.000000 2.409345 2.296279 4.726069 2.310504 4.216623 4.122205 4.722299 7.602190 8.007407 1.489660 3.822534 3.779175 7.188489 1.411934 0.000000 2.409965 4.725983 2.296270 4.216545 2.310507 4.722361 4.122237 7.598332 8.003643 3.822490 1.489617 3.779227 7.184688 1.411946 2.445183 0.000000 4.156686 4.107274 4.106890 4.709508 4.709824 2.305083 2.305083 9.171212 9.835636 3.771106 3.771055 1.489621 8.914448 2.792561 2.418156 2.418219 0.000000 3.681458 2.714922 4.943291 3.538339 4.996660 2.721994 3.566287 8.694354 9.280852 2.482402 4.307922 2.494841 8.393408 2.436739 1.401441 2.818663 1.401676 0.000000 3.681860 4.943409 2.714511 4.996377 3.538584 3.566277 2.721993 8.690898 9.277558 4.307878 2.482314 2.494833 8.390089 2.436710 2.818571 1.401470 1.401661 2.445840 0.000000 1.403855 4.707879 4.704173 2.818138 2.813430 7.215328 7.214446 4.894496 4.896534 3.501932 3.498205 6.593434 4.212075 2.417017 3.317609 3.315506 5.120454 4.613495 4.611949 0.000000 2.472902 5.011449 5.005872 3.217968 3.213152 7.122469 7.121155 4.122006 4.728279 3.841792 3.836945 6.524968 3.766629 2.889776 3.595691 3.592900 5.147833 4.703343 4.701130 1.398012 0.000000 2.327792 5.557570 5.553207 3.527952 3.521863 8.500023 8.498972 4.724864 4.119637 4.420112 4.415756 7.886857 3.763222 3.619975 4.491286 4.489059 6.400088 5.847458 5.845738 1.404613 2.476020 0.000000 4.135203 6.765641 6.757544 4.653576 4.645853 9.517506 9.515578 2.306893 2.308009 5.648915 5.642100 8.936545 1.475593 5.048837 5.778388 5.774908 7.534983 7.013429 7.010505 2.736482 2.421638 2.419406 0.000000 3.708688 6.091476 6.083734 4.157502 4.150955 8.390010 8.388159 2.727448 3.570901 4.972491 4.966108 7.819325 2.485596 4.279943 4.929622 4.926214 6.486223 6.027382 6.024513 2.387550 1.395465 2.830316 1.404698 0.000000 3.610991 6.541276 6.534657 4.397487 4.389977 9.574069 9.572498 3.574825 2.731316 5.425012 5.419071 8.974350 2.489223 4.795693 5.607577 5.604599 7.507103 6.946252 6.943823 2.389863 2.833523 1.389385 1.410020 2.455930 0.000000 4.581326 2.424029 6.024408 3.856777 6.087581 2.421215 3.914757 9.336095 9.967772 2.690261 5.415878 2.713323 9.076599 3.444058 2.181583 3.926748 2.183460 1.108145 3.448270 5.454969 5.494557 6.644670 7.740180 6.749329 7.703529 0.000000 4.581917 6.024560 2.423279 6.087280 3.857038 3.914726 2.421187 9.330384 9.962328 5.415843 2.690094 2.713292 9.071154 3.444035 3.926662 2.181585 2.183436 3.448268 1.108150 5.452658 5.491202 6.641991 7.735482 6.744785 7.699646 4.359471 0.000000 2.771275 4.748461 4.743991 3.337411 3.334956 6.263914 6.262810 4.787023 5.688576 3.653994 3.650488 5.676521 4.641655 2.636781 3.169418 3.167149 4.388781 4.039034 4.037142 2.180089 1.085974 3.460938 3.409525 2.158030 3.919477 4.818741 4.815936 0.000000 2.508903 5.693499 5.690866 3.829573 3.824628 8.750519 8.749805 5.703912 4.812434 4.639323 4.636279 8.139986 4.660120 3.883364 4.744487 4.742965 6.655741 6.098250 6.097085 2.171955 3.452503 1.091158 3.423881 3.920926 2.173776 6.883766 6.881943 4.347411 0.000000 4.630774 6.640769 6.632306 4.860197 4.854112 8.631378 8.629276 2.413612 3.899556 5.592307 5.585744 8.094843 2.690383 4.987585 5.521010 5.517478 6.870743 6.466996 6.463878 3.395805 2.171023 3.927898 2.169061 1.097905 3.443510 7.127088 7.122068 2.503010 5.018689 0.000000 4.494644 7.359508 7.352756 5.221556 5.213889 10.587799 10.586157 3.902734 2.417262 6.293360 6.287356 9.990855 2.692898 5.758936 6.566779 6.563821 8.512722 7.931200 7.928738 3.400239 3.931392 2.168016 2.173269 3.442405 1.098231 8.670709 8.666715 5.017365 2.529544 4.335713 0.000000 0.4162711 0.1169403 0.1031751 -18.84462 -18.84461 -18.80218 -18.80177 -14.27402 -14.27400 -14.27093 -14.22783 -10.07174 -10.03648 -10.03645 -10.03238 -10.02003 -10.00773 -10.00771 -9.97815 -9.95415 -9.95281 -9.95046 -9.94536 -1.22691 -1.22668 -1.22400 -1.17900 -1.07229 -1.05917 -1.05694 -1.05570 -1.00897 -0.90101 -0.84133 -0.82761 -0.81955 -0.76560 -0.73374 -0.72385 -0.71090 -0.70789 -0.65658 -0.61195 -0.59793 -0.58592 -0.57048 -0.55779 -0.55515 -0.55139 -0.55076 -0.54325 -0.53566 -0.53137 -0.52732 -0.50905 -0.50386 -0.49340 -0.49104 -0.48573 -0.48353 -0.46529 -0.44792 -0.44306 -0.43045 -0.42969 -0.42374 -0.40565 -0.40146 -0.39121 -0.35139 -0.34647 -0.33599 -0.32282 -0.32180 -0.32142 -0.31742 -0.31432 -0.30387 -0.29905 -0.29121 -0.29039 -0.28500 -0.28261 -0.27196 -0.26626 -0.25134 -0.24833 -0.17600 -0.17576 -0.15892 -0.12783 -0.09842 -0.09384 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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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13219 0.85945 0.93430 0.91215 0.96801 1.35662 1.15470 0.13297 0.43913 0.36358 1.13261 0.85889 0.98537 0.90754 1.20440 1.09448 1.04755 0.31827 0.25400 0.34260 1.13261 0.85889 0.98536 0.90755 1.20535 1.09332 1.04778 0.31882 0.25337 0.34266 1.13261 0.85887 0.98564 0.91284 0.92671 1.37863 1.04136 0.13959 0.41345 0.33783 1.13261 0.85886 0.98562 0.91292 0.92670 1.37853 1.04152 0.13954 0.41339 0.33789 1.13261 0.85889 0.98548 0.90455 1.26008 1.01432 1.07245 0.36580 0.20900 0.34657 1.13261 0.85889 0.98548 0.90455 1.26092 1.01327 1.07266 0.36629 0.20838 0.34669 1.13259 0.85894 0.98173 0.90643 1.37776 1.04787 0.92576 0.43268 0.35517 0.16731 1.13260 0.85893 0.98208 0.90642 1.11119 1.04643 1.19330 0.27410 0.35390 0.32496 1.15947 0.83053 0.89977 0.55305 0.98333 1.01028 0.99941 0.07355 0.16579 0.29042 1.15947 0.83053 0.89976 0.55305 0.98340 1.01020 0.99944 0.07385 0.16550 0.29037 1.15948 0.83052 0.90147 0.54739 1.02204 0.97282 0.99609 0.20547 0.05365 0.27619 1.15949 0.83052 0.90105 0.55558 1.02344 0.98501 0.97829 0.16787 0.29413 0.06610 1.17437 0.81379 0.77429 0.30422 0.81480 0.95292 0.78886 0.03326 0.11533 0.13814 1.17431 0.81381 0.76132 0.39840 0.90957 0.82833 0.86205 -0.16446 -0.07635 0.16887 1.17431 0.81381 0.76131 0.39824 0.90929 0.82863 0.86204 -0.16406 -0.07688 0.16896 1.17434 0.81388 0.76574 0.38781 0.80166 0.95250 0.83919 -0.01646 -0.37982 0.19005 1.17437 0.81391 0.75487 0.63601 0.89762 0.97434 0.74421 0.20653 0.16632 0.19039 1.17437 0.81391 0.75486 0.63608 0.89744 0.97457 0.74417 0.20677 0.16611 0.19042 1.17449 0.81385 0.78934 0.28111 0.77141 0.81479 0.93625 -0.13071 0.17779 -0.11805 1.17427 0.81408 0.75102 0.49994 0.94541 0.80957 0.90617 0.11817 0.24947 0.03795 1.17431 0.81407 0.75018 0.56434 0.90959 0.78542 0.95126 0.02693 0.22292 0.18073 1.17434 0.81398 0.76562 0.36744 0.80848 0.86022 0.92615 -0.07017 0.22721 -0.21463 1.17437 0.81402 0.75480 0.57142 0.91182 0.73888 0.96815 0.06786 0.20784 0.14670 1.17438 0.81404 0.75669 0.55393 0.96100 0.73586 0.92226 0.13611 0.21060 0.06375 0.48897 0.17497 0.48895 0.17496 0.51604 0.23240 0.50957 0.21567 0.50440 0.20989 0.50458 0.20573 -3.7078 0.0019 -1.0464 3.8527 -189.5939 -159.7324 -136.8084 0.0219 -6.2566 -0.0070 -27.5490 2.3125 25.2365 0.0219 -6.2566 -0.0070 -118.0420 -0.1822 -24.0683 21.8854 0.2817 -114.2792 -7.5064 0.0670 20.4398 -0.0385 -12097.4006 -2393.8717 -838.8674 1.0386 -160.1867 0.6814 -0.0374 -132.6204 0.0435 -1963.8256 -1834.9208 -492.3107 0.5267 -12.0579 0.3787 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 0 344.1497999999998 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068594 0.000000 4.071586 6.974366 0.000000 2.772723 2.285631 6.495821 0.000000 2.772602 6.494386 2.285568 5.299757 0.000000 6.392711 4.891909 6.313032 6.191548 7.104040 0.000000 6.392968 6.314414 4.889816 7.102762 6.192911 2.285880 0.000000 6.397469 8.798690 8.797153 6.552720 6.552732 11.218247 11.217524 0.000000 6.362188 9.049887 9.048106 6.779839 6.777079 12.080244 12.079343 2.282581 0.000000 2.918732 1.287479 6.087887 1.285095 5.343136 5.048431 6.090041 7.641793 7.936794 0.000000 2.920440 6.087284 1.287491 5.343757 1.285095 6.089994 5.048192 7.640838 7.934856 5.075886 0.000000 5.698870 5.091780 5.090217 6.030552 6.031816 1.286807 1.286802 10.636359 11.460231 4.959211 4.959102 0.000000 5.672117 8.303661 8.302094 6.024011 6.022520 11.047301 11.046516 1.291935 1.291433 7.144203 7.142759 10.435594 0.000000 1.386066 3.615436 3.616275 2.907472 2.907254 5.047592 5.047571 7.121297 7.435243 2.539237 2.539591 4.325258 6.591518 0.000000 2.448757 2.367701 4.747027 2.380888 4.304868 4.168375 4.787769 7.777822 8.207978 1.490976 3.813506 3.776778 7.328901 1.425966 0.000000 2.449488 4.746697 2.367737 4.304738 2.381029 4.787903 4.168436 7.776841 8.206634 3.813319 1.491014 3.776886 7.327738 1.426006 2.426975 0.000000 4.208327 4.153929 4.152980 4.745969 4.746998 2.375769 2.375780 9.352336 10.046942 3.756146 3.756172 1.491554 9.064667 2.833741 2.412369 2.412517 0.000000 3.735606 2.774991 4.983716 3.563681 5.072699 2.764636 3.641614 8.881865 9.495481 2.464856 4.307130 2.495610 8.548123 2.479466 1.404692 2.817561 1.404759 0.000000 3.736059 4.983950 2.773930 5.071909 3.564577 3.641583 2.764637 8.880884 9.494246 4.306906 2.464790 2.495584 8.547030 2.479393 2.817340 1.404742 1.404736 2.457709 0.000000 1.426128 4.847719 4.848524 2.951763 2.950600 7.383660 7.383454 4.985652 4.986165 3.603347 3.603327 6.708053 4.248628 2.477171 3.418931 3.418523 5.233036 4.728873 4.728514 0.000000 2.489416 5.237966 5.238535 3.253217 3.255101 7.316546 7.316404 4.176359 4.805030 3.959652 3.960391 6.667128 3.778620 2.954075 3.712483 3.712331 5.286059 4.843502 4.843263 1.409620 0.000000 2.386764 5.680757 5.680784 3.721428 3.717606 8.674411 8.673944 4.804988 4.177820 4.542866 4.541586 8.008245 3.778971 3.695641 4.605297 4.604375 6.519733 5.970420 5.969679 1.408428 2.470904 0.000000 4.191869 7.001133 7.000126 4.752063 4.750588 9.717089 9.716455 2.377638 2.376983 5.803595 5.802440 9.085242 1.480540 5.133168 5.913795 5.912777 7.680136 7.162819 7.161890 2.768088 2.428747 2.427959 0.000000 3.751598 6.354837 6.354403 4.197071 4.198065 8.590447 8.590045 2.771012 3.648906 5.116608 5.116497 7.969625 2.492007 4.356738 5.059460 5.058872 6.632139 6.176745 6.176140 2.421738 1.405826 2.841621 1.411986 0.000000 3.684744 6.724578 6.723766 4.569930 4.566411 9.772770 9.772113 3.651406 2.773021 5.580369 5.578717 9.121107 2.494198 4.890254 5.746812 5.745662 7.651758 7.094983 7.094003 2.421993 2.843657 1.405393 1.413104 2.470698 0.000000 4.617980 2.490574 6.043897 3.843885 6.150917 2.444021 3.989363 9.521090 10.175959 2.661713 5.400077 2.714433 9.226989 3.468711 2.177108 3.910990 2.179169 1.093726 3.447493 5.555034 5.625583 6.751926 7.882208 6.893671 7.839877 0.000000 4.618617 6.044191 2.488513 6.150091 3.844865 3.989330 2.444015 9.519541 10.173960 5.399864 2.661383 2.714397 9.225250 3.468615 3.910768 2.177050 2.179147 3.447493 1.093727 5.554510 5.625271 6.750770 7.880757 6.892772 7.838326 4.349161 0.000000 2.760646 4.983883 4.985362 3.300674 3.305366 6.451360 6.451578 4.836646 5.775979 3.740155 3.742406 5.812486 4.661359 2.672800 3.261203 3.261864 4.518207 4.167485 4.167840 2.186448 1.093843 3.461107 3.424621 2.171894 3.937473 4.941875 4.942474 0.000000 2.568721 5.754998 5.755211 4.063810 4.058580 8.915064 8.914586 5.786816 4.858586 4.746509 4.744859 8.251498 4.675745 3.954639 4.847193 4.846219 6.764859 6.209314 6.208562 2.168132 3.449505 1.092643 3.432204 3.933815 2.185236 6.976979 6.975774 4.348269 0.000000 4.665971 6.938010 6.937485 4.852638 4.854974 8.841298 8.840938 2.422791 3.968978 5.734798 5.735075 8.256197 2.686869 5.059618 5.649108 5.648677 7.023689 6.621554 6.621038 3.427004 2.186057 3.933993 2.168346 1.092836 3.449311 7.282586 7.281833 2.527092 5.026385 0.000000 4.570459 7.523367 7.522198 5.410345 5.405815 10.780506 10.779716 3.974526 2.428809 6.447849 6.445694 10.131832 2.692070 5.851365 6.702520 6.701184 8.651806 8.074573 8.073431 3.426515 3.935861 2.185369 2.170504 3.449814 1.092629 8.801432 8.799590 5.029703 2.548536 4.332952 0.000000 0.4055946 0.1118789 0.0989960 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= 251 251 251 251 251 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 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= 13203 NPrTT= 70668 LenC2= 10669 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1354.06297747968 -1354.23858009422 -0.175602614533 -1352.65476426667 1.583815827543 -1354.39124683133 -1.736482564658 -1354.37251544581 0.018731385522 -1354.68997657529 -0.317461129474 -1354.67571518193 0.014261393356 -1354.81428422373 -0.138569041806 -1354.87995702164 -0.065672797908 -1354.88042580668 -0.000468785037 -1354.88222301768 -0.001797211004 -1354.88233665884 -0.000113641159 -1354.88236075541 -0.000024096565 -1354.88248034931 -0.000119593905 -1354.88244789608 0.000032453231 -1354.88248708734 -0.000039191258 -1354.88248825500 -0.000001167660 -1354.88248836191 -0.000000106908 -1354.88248853001 -0.000000168107 -1354.88248854971 -0.000000019696 -1354.88248855036 -0.000000000651 -1354.88248855166 -0.000000001302 -1354.88248855177 -0.000000000111 -1354.88248855175 0.000000000021 -1354.88248855 24 1.351567049866e+03 -7.493829027542e+03 2.626849264074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45877959e+00 7.58339504e-04 -4.11684944e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 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 1 1 1 1 1 1 -0.001760529 -0.000006121 -0.005419690 -0.061592216 0.080787837 -0.008885904 -0.061400056 -0.080936669 -0.008865172 0.101473372 0.005205237 -0.005129756 0.101442305 -0.004957035 -0.005373299 -0.042850769 0.089300881 0.016695332 -0.042626257 -0.089435146 0.016556100 0.006434714 -0.000156815 0.097567845 0.074873631 0.000042746 -0.063286579 -0.035413733 -0.066671182 0.011864391 -0.035566209 0.066546043 0.012018272 0.069766135 0.000107486 -0.027022486 -0.066158811 0.000106525 -0.027258216 0.007055162 0.000033586 -0.003222387 -0.014947157 -0.014259136 0.005075236 -0.014975461 0.014206269 0.005124975 0.015975076 0.000029640 -0.005936423 -0.007017809 0.014326117 0.003631393 -0.006983581 -0.014344552 0.003613617 0.001585981 0.000079740 -0.014879241 -0.000342922 0.000010975 -0.001945577 -0.000760539 -0.000004057 0.002552003 -0.010831957 0.000001981 -0.005796614 0.006565638 -0.000029874 0.013137681 0.016751280 -0.000005531 -0.003695629 0.004092438 -0.007524664 -0.001790757 0.004077528 0.007539732 -0.001783794 -0.004488683 0.000002799 0.002448624 -0.001456238 0.000001709 0.000073349 0.000935769 0.000005898 -0.003194873 -0.001856101 -0.000004419 0.003127581 0.101473372 0.033786862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1354.93850970697 -1354.93880245403 -0.000292747069 -1354.93872975068 0.000072703356 -1354.93880440387 -0.000074653188 -1354.93895833223 -0.000153928363 -1354.93894630639 0.000012025836 -1354.93895873611 -0.000012429717 -1354.93895951149 -0.000000775377 -1354.93895957932 -0.000000067831 -1354.93895960782 -0.000000028498 -1354.93895962582 -0.000000018001 -1354.93895962627 -0.000000000452 -1354.93895962626 0.000000000007 -1354.93895962635 -0.000000000088 -1354.93895962634 0.000000000010 -1354.93895963 15 1.349420331035e+03 -7.404760191133e+03 2.583875119575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.877346 -18.853941 -18.853910 -18.853015 -18.852978 -18.851094 -18.851085 -18.808756 -18.808623 -14.265679 -14.265667 -14.262764 -14.220309 -10.084245 -10.050510 -10.050482 -10.044795 -10.029756 -10.015088 -10.015056 -9.990285 -9.960745 -9.960422 -9.958932 -9.955374 -1.165525 -1.165068 -1.162482 -1.118139 -1.065437 -1.010587 -1.009968 -1.008476 -0.962869 -0.904371 -0.842768 -0.829624 -0.821575 -0.767624 -0.734769 -0.726041 -0.716196 -0.713972 -0.663525 -0.615383 -0.603574 -0.596124 -0.580049 -0.554331 -0.553908 -0.545598 -0.529062 -0.527384 -0.522419 -0.516589 -0.511026 -0.505407 -0.494421 -0.488821 -0.486479 -0.478827 -0.477376 -0.469556 -0.447348 -0.446416 -0.438911 -0.432255 -0.425999 -0.411766 -0.405164 -0.394220 -0.357330 -0.347864 -0.341130 -0.320917 -0.318857 -0.317115 -0.316300 -0.312234 -0.303739 -0.300953 -0.289269 -0.288159 -0.286275 -0.279788 -0.272299 -0.265560 -0.259055 -0.247006 -0.193995 -0.191430 -0.182490 -0.147025 -0.116903 -0.110346 -0.084774 -0.060133 -0.042625 0.003253 0.007723 0.024606 0.029266 0.043704 0.058788 0.074791 0.086977 0.091182 0.093971 0.097452 0.103134 0.106490 0.119042 0.123095 0.131015 0.145814 0.146585 0.155756 0.165186 0.175868 0.184805 0.187153 0.190573 0.195070 0.202503 0.221207 0.231876 0.239131 0.240539 0.247217 0.255395 0.256019 0.259163 0.272359 0.279984 0.291467 0.293250 0.294536 0.308628 0.310168 0.310223 0.317165 0.318039 0.329502 0.335204 0.341963 0.343937 0.348774 0.363813 0.377535 0.377885 0.388885 0.394690 0.397126 0.407453 0.413460 0.428530 0.442191 0.456823 0.464816 0.468000 0.476823 0.483640 0.495577 0.501245 0.509398 0.513673 0.515339 0.524060 0.526963 0.531432 0.544613 0.563311 0.565735 0.572282 0.584404 0.587436 0.606073 0.606528 0.613749 0.619599 0.624915 0.636477 0.638195 0.648547 0.662142 0.672135 0.685921 0.693105 0.703235 0.704464 0.709992 0.735614 0.753158 0.766051 0.768136 0.782469 0.794549 0.804486 0.824983 0.839513 0.869726 0.885172 0.886382 0.900090 0.905311 0.921052 0.921414 0.925355 0.950161 0.962144 0.992849 1.003614 1.013570 1.033804 1.050339 1.056478 1.062341 1.159215 1.186276 1.210574 1.214167 1.250339 1.317059 1.319492 1.339306 1.356186 1.381743 1.449826 1.506497 1.508372 1.534133 1.539360 1.651384 1.674642 1.730996 1.738404 1.806975 22.160772 22.249965 22.472741 22.480564 22.502115 22.528907 22.571472 22.574749 22.595376 22.665777 22.685935 22.724055 31.255303 31.296744 31.306264 31.336510 41.398883 41.399563 41.404384 41.439201 41.475897 41.491155 41.519935 41.536520 41.547413 29.114758 29.116238 29.116239 29.116533 29.116533 29.115538 29.117379 29.116749 29.116886 22.046652 22.046885 22.046591 22.046812 15.955782 15.952350 15.953894 15.953562 15.956974 15.951878 15.953214 15.954537 15.954237 15.954076 15.954510 15.953970 2.496306 2.503358 2.503490 2.495582 2.554405 2.820131 2.829760 2.817057 2.817018 1.656281 1.625160 1.886686 1.911453 1.934558 1.673429 2.118935 2.032132 1.919437 2.090410 1.667013 2.208739 2.180859 2.079495 1.642271 1.686816 2.201735 1.945031 2.145184 1.807989 1.806178 1.929773 2.306336 2.270794 2.525486 1.841684 2.194922 1.880798 2.002133 1.876909 1.705724 1.580352 1.517416 1.321996 1.744507 1.529718 1.764764 1.426508 1.600332 1.438467 1.789138 2.488418 2.471841 2.477602 2.376275 2.420518 2.407674 2.552554 2.587407 2.284608 2.034542 1.914752 2.388587 1.729490 2.588466 2.400294 2.389191 2.753672 2.488095 2.033459 2.220523 1.454691 1.946291 2.903168 2.320307 2.850428 3.444008 3.001509 2.707813 1.844320 2.445104 1.984736 2.287868 2.267776 2.478721 2.023781 2.198223 1.641278 2.398885 1.604577 2.534189 2.435998 2.393997 3.272887 1.828663 2.110943 2.242845 2.923042 2.145396 1.990026 1.250412 2.374997 1.612384 1.998673 1.466396 1.465924 1.443009 1.983411 1.702833 1.909175 1.679282 1.826842 1.807759 1.739086 1.511673 2.116492 2.805186 1.950971 1.768083 1.676124 1.770286 2.154352 2.030318 2.694106 1.633377 2.224856 2.338924 2.043517 2.076102 1.882294 1.784415 2.149239 1.947662 2.143281 1.876119 2.111874 2.677644 2.566973 2.462878 2.373914 2.217233 2.114128 2.985672 2.350579 2.647550 2.513715 2.315352 2.072977 3.032718 2.377842 2.702362 2.273166 2.324900 2.353627 2.507714 2.234065 2.490650 2.364528 2.559075 2.376223 2.594184 2.393853 2.379265 2.388035 2.489162 2.298824 2.364988 2.281274 2.353471 2.380794 2.292121 2.344812 2.427282 2.276990 2.255560 2.485429 2.746108 2.638248 2.522416 2.686483 2.829692 2.615271 2.801277 2.885323 2.798909 2.838761 3.005254 2.917194 3.044568 2.941056 2.985228 3.049654 2.965611 2.999292 2.727049 2.964256 2.666664 3.298469 3.928464 3.251206 3.263384 3.676078 3.933146 3.200335 4.953320 4.845663 4.764425 4.873197 5.279368 5.335872 5.369223 5.359199 5.548865 57.408188 57.405921 57.408162 57.410701 57.410507 57.406900 57.396841 57.394993 57.399557 57.397850 57.387688 57.384035 80.066926 80.067062 80.066864 80.066493 105.851465 105.851923 105.850450 105.851821 105.841066 105.839214 105.836797 105.837668 105.838489 1.349420331035D+03 PT5685.100S 2018-01-21T06:13:15.000+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 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 H H H H H H -0.253083 -0.145709 -0.145709 -0.127540 -0.127595 -0.149739 -0.149737 -0.186242 -0.183908 0.034404 0.034420 0.034870 0.038522 0.090022 0.324162 0.324347 0.471104 -0.558560 -0.558695 0.489714 -0.306037 -0.379744 0.341347 -0.355868 -0.328619 0.336065 0.336087 0.251557 0.274765 0.285707 0.289693 0.00000 -18.85109 -18.85108 -18.80876 -18.80862 -14.26568 -14.26567 -14.26276 -14.22031 -10.08425 -10.05051 -10.05048 -10.04479 -10.02976 -10.01509 -10.01506 -9.99028 -9.96075 -9.96042 -9.95893 -9.95537 -1.16552 -1.16507 -1.16248 -1.11814 -1.06544 -1.01059 -1.00997 -1.00848 -0.96287 -0.90437 -0.84277 -0.82962 -0.82158 -0.76762 -0.73477 -0.72604 -0.71620 -0.71397 -0.66352 -0.61538 -0.60357 -0.59612 -0.58005 -0.55433 -0.55391 -0.54560 -0.52906 -0.52738 -0.52242 -0.51659 -0.51103 -0.50541 -0.49442 -0.48882 -0.48648 -0.47883 -0.47738 -0.46956 -0.44735 -0.44642 -0.43891 -0.43226 -0.42600 -0.41177 -0.40516 -0.39422 -0.35733 -0.34786 -0.34113 -0.32092 -0.31886 -0.31711 -0.31630 -0.31223 -0.30374 -0.30095 -0.28927 -0.28816 -0.28627 -0.27979 -0.27230 -0.26556 -0.25906 -0.24701 -0.19399 -0.19143 -0.18249 -0.14702 -0.11690 -0.11035 -0.08477 -0.06013 -0.04262 0.00325 0.00772 0.02461 0.02927 0.04370 0.05879 0.07479 0.08698 0.09118 0.09397 0.09745 0.10313 0.10649 0.11904 0.12309 0.13101 0.14581 0.14659 0.15576 0.16519 0.17587 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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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13221 0.85947 0.93403 0.91014 0.95759 1.35196 1.15630 0.14673 0.44274 0.37193 1.13280 0.85876 0.99646 0.93220 1.17136 1.08811 1.01583 0.33472 0.29060 0.34018 1.13280 0.85877 0.99645 0.93220 1.17177 1.08749 1.01608 0.33481 0.29041 0.34035 1.13279 0.85875 0.99622 0.93584 0.87792 1.35397 1.04425 0.16412 0.43185 0.35391 1.13279 0.85875 0.99621 0.93585 0.87767 1.35372 1.04478 0.16391 0.43177 0.35423 1.13279 0.85877 0.99571 0.92965 1.24468 0.97275 1.06142 0.38399 0.22784 0.36236 1.13279 0.85877 0.99572 0.92965 1.24515 0.97193 1.06177 0.38423 0.22739 0.36254 1.13276 0.85882 0.99163 0.93055 1.37136 1.04035 0.87334 0.45171 0.37129 0.18412 1.13277 0.85882 0.99185 0.93058 1.08011 1.03926 1.16533 0.29397 0.37042 0.34184 1.15965 0.83050 0.89275 0.64988 0.95645 0.98402 0.97321 0.07591 0.16853 0.29357 1.15965 0.83050 0.89276 0.64983 0.95643 0.98395 0.97328 0.07568 0.16862 0.29376 1.15965 0.83047 0.89488 0.63971 0.99370 0.94704 0.97220 0.19622 0.05163 0.29216 1.15966 0.83047 0.89469 0.64528 0.99531 0.96209 0.95166 0.15790 0.31314 0.06506 1.17440 0.81385 0.77175 0.31995 0.80829 0.93959 0.78995 0.02365 0.13791 0.14268 1.17435 0.81386 0.76226 0.40671 0.90968 0.81307 0.85957 -0.17360 -0.10440 0.16955 1.17435 0.81386 0.76224 0.40681 0.90953 0.81329 0.85946 -0.17352 -0.10451 0.16952 1.17437 0.81392 0.76623 0.38528 0.79160 0.95376 0.83713 -0.04154 -0.34317 0.18271 1.17437 0.81391 0.75789 0.62040 0.89431 0.97596 0.74757 0.18874 0.16275 0.19054 1.17437 0.81391 0.75788 0.62052 0.89422 0.97613 0.74749 0.18895 0.16251 0.19057 1.17452 0.81392 0.78762 0.29409 0.75550 0.81721 0.93385 -0.13557 0.18107 -0.10180 1.17431 0.81409 0.75267 0.51172 0.94196 0.79711 0.90084 0.12055 0.24433 0.03156 1.17432 0.81409 0.74956 0.57369 0.90186 0.78272 0.95147 0.01745 0.22885 0.17421 1.17438 0.81401 0.76685 0.36862 0.79962 0.85365 0.92628 -0.09726 0.22465 -0.21629 1.17439 0.81403 0.75602 0.57406 0.90483 0.73781 0.96893 0.07059 0.20821 0.14565 1.17439 0.81406 0.75769 0.55834 0.95583 0.73559 0.91954 0.13736 0.20941 0.06289 0.49400 0.16499 0.49398 0.16495 0.51255 0.24106 0.50875 0.21885 0.50505 0.20407 0.50529 0.20001 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 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 H H H H H H -0.263087 -0.161019 -0.161119 -0.149640 -0.149693 -0.169963 -0.169942 -0.205928 -0.204944 0.015533 0.015546 0.022348 0.024748 0.077981 0.368945 0.368977 0.479707 -0.526439 -0.526555 0.479590 -0.289144 -0.368228 0.385499 -0.354510 -0.325104 0.341008 0.341072 0.246395 0.272397 0.290872 0.294696 0.00000 -1.42235569e+00 1.11190696e-03 -4.02682796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6153 0.0028 -1.0235 3.7574 -194.1683 -161.0938 -138.3269 0.0002 -8.2918 -0.0267 -29.6386 3.4359 26.2028 0.0002 -8.2918 -0.0267 -124.5372 -0.0878 -23.4668 19.7368 0.2147 -122.0044 -1.0753 0.0792 25.7795 -0.0480 -12913.2361 -2439.4954 -865.0850 -1.1873 -201.6515 -0.8403 -1.1853 -148.3855 -0.8937 -2047.3231 -1934.5138 -520.2900 -0.0118 -38.0216 -0.1786 0 -1354.9389596 4.894E-9 4.04E-5 -22.0356105,2.5544836,19.4811269,0.0001288,-6.1647676,-0.0198748 C01 [X(C12H6N4O9)] -1.4223557 0.0011119 -0.4026828 @ -0.000026028 -0.000017600 -0.000033750 0.000070535 -0.000039133 -0.000001700 0.000065875 0.000030741 0.000009088 0.000099914 0.000042960 -0.000003193 0.000103332 -0.000036370 0.000014563 0.000004291 0.000001410 0.000002780 0.000004506 -0.000001057 0.000002547 -0.000010719 -0.000007274 -0.000039763 -0.000032767 -0.000007054 0.000025290 -0.000201553 0.000036477 0.000011947 -0.000175398 -0.000015983 -0.000019792 -0.000048541 0.000000136 -0.000013294 0.000098566 0.000019937 0.000052749 0.000019107 0.000009424 0.000037128 0.000002778 0.000026245 0.000001328 0.000003999 -0.000027414 -0.000010789 0.000041134 -0.000000327 -0.000012987 0.000018856 0.000001637 -0.000016269 0.000016429 0.000003337 -0.000016178 0.000037784 -0.000000477 0.000006857 -0.000026825 -0.000008801 -0.000011775 -0.000004829 -0.000002486 0.000000119 -0.000094714 -0.000003621 -0.000020321 0.000044166 -0.000005180 0.000001814 0.000017803 0.000000532 0.000011505 -0.000009455 -0.000010567 0.000002964 -0.000008101 0.000010980 0.000003961 -0.000000891 0.000000039 0.000005422 -0.000000873 -0.000000607 0.000003653 -0.000006718 0.000000408 0.000004368 -0.000001663 -0.000000312 0.000001729 344.1497999999998 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000243225 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H6N4O9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.1497999999998 0 1 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29597.inp" -scrdir="/scratch/" chk=000243225-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 000243225 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 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 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 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000041 0.009810 0.001723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.249117e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.5257545691 262 624 262 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.1497999999998 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.068594 0.000000 4.071586 6.974367 0.000000 2.772723 2.285630 6.495822 0.000000 2.772602 6.494386 2.285567 5.299758 0.000000 6.392711 4.891909 6.313032 6.191548 7.104039 0.000000 6.392969 6.314414 4.889816 7.102762 6.192910 2.285880 0.000000 6.397469 8.798689 8.797154 6.552720 6.552733 11.218246 11.217524 0.000000 6.362188 9.049888 9.048107 6.779840 6.777080 12.080245 12.079344 2.282581 0.000000 2.918732 1.287479 6.087888 1.285095 5.343136 5.048430 6.090041 7.641793 7.936794 0.000000 2.920440 6.087284 1.287491 5.343758 1.285095 6.089993 5.048191 7.640838 7.934857 5.075886 0.000000 5.698870 5.091780 5.090218 6.030552 6.031815 1.286807 1.286802 10.636358 11.460232 4.959211 4.959102 0.000000 5.672118 8.303661 8.302095 6.024012 6.022521 11.047302 11.046517 1.291935 1.291433 7.144204 7.142759 10.435594 0.000000 1.386067 3.615436 3.616276 2.907473 2.907254 5.047591 5.047571 7.121297 7.435244 2.539237 2.539591 4.325258 6.591518 0.000000 2.448757 2.367701 4.747027 2.380889 4.304868 4.168374 4.787769 7.777822 8.207979 1.490976 3.813506 3.776778 7.328901 1.425966 0.000000 2.449488 4.746697 2.367737 4.304739 2.381029 4.787903 4.168435 7.776840 8.206635 3.813319 1.491014 3.776886 7.327738 1.426006 2.426975 0.000000 4.208327 4.153930 4.152980 4.745968 4.746997 2.375769 2.375781 9.352335 10.046942 3.756146 3.756171 1.491554 9.064667 2.833740 2.412368 2.412516 0.000000 3.735606 2.774992 4.983717 3.563682 5.072699 2.764635 3.641614 8.881865 9.495482 2.464856 4.307130 2.495610 8.548124 2.479467 1.404692 2.817562 1.404758 0.000000 3.736059 4.983951 2.773930 5.071910 3.564576 3.641583 2.764637 8.880883 9.494246 4.306906 2.464789 2.495584 8.547030 2.479393 2.817339 1.404742 1.404736 2.457709 0.000000 1.426128 4.847718 4.848525 2.951764 2.950600 7.383660 7.383454 4.985652 4.986166 3.603346 3.603327 6.708052 4.248629 2.477171 3.418931 3.418523 5.233036 4.728873 4.728514 0.000000 2.489416 5.237966 5.238535 3.253218 3.255101 7.316546 7.316404 4.176359 4.805031 3.959652 3.960391 6.667127 3.778621 2.954075 3.712484 3.712330 5.286059 4.843502 4.843263 1.409620 0.000000 2.386764 5.680757 5.680785 3.721428 3.717606 8.674411 8.673944 4.804988 4.177821 4.542866 4.541586 8.008245 3.778972 3.695641 4.605297 4.604375 6.519733 5.970420 5.969679 1.408429 2.470904 0.000000 4.191868 7.001133 7.000127 4.752063 4.750588 9.717089 9.716455 2.377639 2.376984 5.803595 5.802440 9.085241 1.480541 5.133168 5.913795 5.912777 7.680135 7.162819 7.161889 2.768088 2.428748 2.427959 0.000000 3.751597 6.354836 6.354403 4.197071 4.198065 8.590446 8.590044 2.771012 3.648907 5.116608 5.116497 7.969624 2.492008 4.356737 5.059460 5.058871 6.632138 6.176745 6.176139 2.421738 1.405826 2.841620 1.411986 0.000000 3.684743 6.724577 6.723766 4.569930 4.566412 9.772769 9.772113 3.651407 2.773022 5.580368 5.578717 9.121107 2.494199 4.890254 5.746812 5.745661 7.651757 7.094983 7.094002 2.421993 2.843657 1.405393 1.413104 2.470698 0.000000 4.617980 2.490574 6.043897 3.843885 6.150917 2.444021 3.989363 9.521090 10.175960 2.661713 5.400078 2.714432 9.226990 3.468711 2.177108 3.910991 2.179169 1.093726 3.447493 5.555034 5.625583 6.751926 7.882208 6.893670 7.839877 0.000000 4.618618 6.044191 2.488512 6.150091 3.844864 3.989330 2.444015 9.519540 10.173961 5.399864 2.661382 2.714398 9.225250 3.468614 3.910768 2.177049 2.179147 3.447494 1.093727 5.554510 5.625270 6.750770 7.880757 6.892772 7.838325 4.349161 0.000000 2.760647 4.983883 4.985363 3.300675 3.305366 6.451360 6.451577 4.836645 5.775980 3.740155 3.742406 5.812486 4.661360 2.672800 3.261204 3.261864 4.518207 4.167486 4.167840 2.186448 1.093843 3.461107 3.424621 2.171893 3.937473 4.941876 4.942474 0.000000 2.568721 5.754998 5.755211 4.063810 4.058580 8.915064 8.914586 5.786816 4.858586 4.746509 4.744859 8.251497 4.675745 3.954639 4.847193 4.846219 6.764858 6.209315 6.208562 2.168132 3.449505 1.092642 3.432204 3.933815 2.185236 6.976979 6.975774 4.348270 0.000000 4.665971 6.938009 6.937485 4.852638 4.854975 8.841297 8.840938 2.422791 3.968978 5.734798 5.735075 8.256197 2.686869 5.059617 5.649109 5.648677 7.023689 6.621555 6.621037 3.427004 2.186057 3.933993 2.168346 1.092836 3.449311 7.282586 7.281833 2.527092 5.026385 0.000000 4.570459 7.523367 7.522197 5.410345 5.405816 10.780506 10.779716 3.974527 2.428810 6.447849 6.445694 10.131832 2.692071 5.851365 6.702520 6.701183 8.651805 8.074573 8.073431 3.426515 3.935861 2.185369 2.170505 3.449814 1.092630 8.801432 8.799590 5.029703 2.548536 4.332952 0.000000 C12H6N4O9 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 0 344.1497999999998 AuxInfo=1/0/N:24,25,21,22,18,19,23,17,20,15,16,14,13,12,10,11,8,9,6,7,2,4,3,5,1/E:(1,2)(3,4)(5,6)(10,11)(15,16)(17,18)(19,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1,23.1,24.1/rA:31OO1O1O1O1O1O1O1O1NNNNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;;s2s4;s3s5;s6s7;s8s9;s1;s10s14;s11s14;s12;s15s17;s16s17;s1;s20;s20;s13;s21s23;s22s23;s18;s19;s21;s22;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055946 0.1118789 0.0989960 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= 13203 NPrTT= 70668 LenC2= 10669 LenP2D= 34215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 3.00D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 249 249 249 249 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1354.02153967666 -1354.01608823096 0.005451445699 -1347.12276834256 6.893319888397 -1353.97120049892 -6.848432156358 -1354.47482331247 -0.503622813550 -1354.32518594096 0.149637371510 -1354.84973382529 -0.524547884336 -1354.92660829724 -0.076874471952 -1354.93444823922 -0.007839941972 -1354.93770064145 -0.003252402230 -1354.93806965015 -0.000369008700 -1354.93836256735 -0.000292917206 -1354.93850980116 -0.000147233805 -1354.93859581205 -0.000086010895 -1354.93876506899 -0.000169256935 -1354.93877949525 -0.000014426260 -1354.93878264538 -0.000003150130 -1354.93895158593 -0.000168940556 -1354.93894289318 0.000008692753 -1354.93895216978 -0.000009276602 -1354.93895225788 -0.000000088095 -1354.93895237788 -0.000000120001 -1354.93895241064 -0.000000032758 -1354.93895242718 -0.000000016538 -1354.93895242747 -0.000000000297 -1354.93895242752 -0.000000000045 -1354.93895242753 -0.000000000015 -1354.93895242763 -0.000000000093 -1354.93895243 28 1.349420341320e+03 -7.404760089738e+03 2.583875041421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602627005. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.60D-14 1.04D-09 XBig12= 1.05D+03 1.62D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.60D-14 1.04D-09 XBig12= 1.83D+03 1.20D+01. 93 vectors produced by pass 2 Test12= 1.60D-14 1.04D-09 XBig12= 2.84D+00 2.36D-01. 93 vectors produced by pass 3 Test12= 1.60D-14 1.04D-09 XBig12= 4.65D-03 8.43D-03. 93 vectors produced by pass 4 Test12= 1.60D-14 1.04D-09 XBig12= 2.05D-06 1.66D-04. 45 vectors produced by pass 5 Test12= 1.60D-14 1.04D-09 XBig12= 2.43D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.60D-14 1.04D-09 XBig12= 5.63D-14 3.68D-08. 2 vectors produced by pass 7 Test12= 1.60D-14 1.04D-09 XBig12= 1.70D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 515 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.210 -0.017 175.540 -12.443 -0.004 141.333 704.703 -0.024 431.759 -29.622 -0.070 351.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3148.100S 2018-01-21T06:26:39.000+01:00 -18.87735 -18.85394 -18.85391 -18.85301 -18.85298 -18.85109 -18.85109 -18.80876 -18.80862 -14.26568 -14.26567 -14.26276 -14.22031 -10.08424 -10.05051 -10.05048 -10.04480 -10.02976 -10.01509 -10.01506 -9.99028 -9.96074 -9.96042 -9.95893 -9.95537 -1.16552 -1.16507 -1.16248 -1.11814 -1.06544 -1.01059 -1.00997 -1.00848 -0.96287 -0.90437 -0.84277 -0.82962 -0.82157 -0.76762 -0.73477 -0.72604 -0.71620 -0.71397 -0.66353 -0.61538 -0.60357 -0.59612 -0.58005 -0.55433 -0.55391 -0.54560 -0.52906 -0.52738 -0.52242 -0.51659 -0.51103 -0.50541 -0.49442 -0.48882 -0.48648 -0.47883 -0.47738 -0.46956 -0.44735 -0.44642 -0.43891 -0.43226 -0.42600 -0.41177 -0.40517 -0.39422 -0.35733 -0.34787 -0.34113 -0.32092 -0.31886 -0.31711 -0.31630 -0.31223 -0.30374 -0.30095 -0.28927 -0.28816 -0.28627 -0.27979 -0.27230 -0.26556 -0.25906 -0.24701 -0.19400 -0.19143 -0.18249 -0.14702 -0.11690 -0.11035 -0.08477 -0.06013 -0.04263 0.00325 0.00772 0.02461 0.02927 0.04370 0.05879 0.07479 0.08698 0.09118 0.09397 0.09745 0.10313 0.10649 0.11904 0.12309 0.13101 0.14581 0.14659 0.15575 0.16519 0.17587 0.18480 0.18715 0.19057 0.19507 0.20250 0.22119 0.23188 0.23913 0.24054 0.24721 0.25539 0.25602 0.25916 0.27236 0.27999 0.29147 0.29325 0.29452 0.30862 0.31017 0.31022 0.31716 0.31804 0.32950 0.33519 0.34196 0.34393 0.34877 0.36381 0.37754 0.37788 0.38889 0.39469 0.39713 0.40745 0.41346 0.42853 0.44219 0.45683 0.46481 0.46800 0.47682 0.48364 0.49558 0.50125 0.50940 0.51367 0.51534 0.52406 0.52696 0.53143 0.54461 0.56331 0.56574 0.57229 0.58441 0.58743 0.60607 0.60653 0.61375 0.61960 0.62492 0.63648 0.63819 0.64855 0.66214 0.67213 0.68592 0.69310 0.70324 0.70447 0.70999 0.73562 0.75316 0.76605 0.76814 0.78247 0.79455 0.80448 0.82499 0.83951 0.86972 0.88517 0.88638 0.90009 0.90531 0.92105 0.92141 0.92535 0.95016 0.96214 0.99285 1.00361 1.01357 1.03380 1.05034 1.05647 1.06234 1.15921 1.18627 1.21057 1.21416 1.25033 1.31706 1.31949 1.33930 1.35619 1.38175 1.44983 1.50650 1.50837 1.53413 1.53936 1.65139 1.67465 1.73100 1.73840 1.80698 22.16077 22.24997 22.47274 22.48056 22.50211 22.52891 22.57147 22.57475 22.59537 22.66578 22.68593 22.72406 31.25530 31.29674 31.30626 31.33651 41.39888 41.39956 41.40438 41.43920 41.47590 41.49115 41.51993 41.53652 41.54741 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 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 H H H H H H -0.263099 -0.161020 -0.161120 -0.149647 -0.149700 -0.169961 -0.169940 -0.205928 -0.204943 0.015533 0.015545 0.022352 0.024746 0.077988 0.368941 0.368967 0.479717 -0.526436 -0.526552 0.479609 -0.289140 -0.368227 0.385495 -0.354498 -0.325104 0.341010 0.341074 0.246380 0.272397 0.290865 0.294695 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 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 -0.263099 -0.161020 -0.161120 -0.149647 -0.149700 -0.169961 -0.169940 -0.205928 -0.204943 0.015533 0.015545 0.022352 0.024746 0.077988 0.368941 0.368967 0.479717 -0.185426 -0.185478 0.479609 -0.042760 -0.095830 0.385495 -0.063632 -0.030409 0.00000 -1.42715617e+00 8.92285879e-04 -3.85301131e-01 3.32209747e+02 -1.65004259e-02 1.75539531e+02 -1.24429797e+01 -4.10950429e-03 1.41332574e+02 -6.0276 -3.7979 0.0004 0.0005 0.0009 3.2540 12.6027 23.8523 28.5278 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.4686 23.8487 28.4340 44.5433 50.1493 54.6204 73.0767 81.4846 103.2466 118.9218 142.0101 150.6400 175.5214 189.2514 250.5164 250.9265 297.5162 302.4336 309.6462 332.5329 351.7218 363.4661 390.4826 413.1765 447.9157 481.8215 494.8221 512.6687 516.5075 532.5148 585.0185 624.0026 634.1062 648.7936 657.4776 671.2622 676.3937 711.1822 718.8992 720.5594 724.5385 742.0085 783.2247 798.0023 820.0574 840.9410 849.8251 861.4063 896.4246 958.8467 961.6441 975.2285 988.2407 998.3559 1070.9600 1094.6691 1107.2106 1141.3018 1153.5911 1176.9308 1179.9344 1200.0562 1202.6319 1213.6724 1224.5484 1241.0718 1286.7453 1363.5148 1364.1906 1378.3441 1380.4888 1396.9932 1412.3187 1422.9555 1424.4009 1448.0538 1469.4769 1586.7695 1594.7239 1603.3810 1617.0166 3159.1454 3176.8524 3182.5069 3183.5256 3188.1179 3194.4977 12.9402 13.4466 6.6510 12.7567 15.7079 15.7010 6.6204 11.9992 8.6130 10.2005 14.4980 12.7322 6.0406 11.5789 8.8704 8.7507 8.1863 8.3749 15.0602 11.6823 9.9227 11.0405 9.9480 2.9470 6.1240 3.2632 10.1208 6.0581 8.8917 7.3518 5.3861 7.2202 11.5942 5.8961 4.5813 11.6853 10.8258 5.9074 7.8591 9.2288 5.1016 15.1528 8.8844 7.3037 1.2894 8.0480 1.6471 8.6003 8.7773 1.3966 1.6317 1.3395 1.3487 3.0426 1.8068 3.1565 1.2477 5.0819 2.2538 1.8774 1.5781 11.9778 8.2064 8.0390 9.0645 6.3206 1.2661 5.4912 8.4228 12.7324 7.9256 13.7740 11.3181 7.2694 4.0885 4.6818 2.4532 9.8117 7.0840 7.8563 8.1113 1.0905 1.0897 1.0924 1.0936 1.0954 1.0975 0.0012 0.0045 0.0032 0.0149 0.0233 0.0276 0.0208 0.0469 0.0541 0.0850 0.1723 0.1702 0.1096 0.2443 0.3280 0.3246 0.4269 0.4513 0.8508 0.7611 0.7232 0.8593 0.8937 0.2964 0.7239 0.4463 1.4600 0.9381 1.3976 1.2283 1.0861 1.6564 2.7467 1.4623 1.1668 3.1022 2.9182 1.7604 2.3931 2.8231 1.5779 4.9154 3.2111 2.7403 0.5109 3.3533 0.7009 3.7599 4.1556 0.7565 0.8890 0.7506 0.7761 1.7867 1.2210 2.2285 0.9012 3.9001 1.7671 1.5321 1.2945 10.1632 6.9931 6.9768 8.0084 5.7360 1.2351 6.0150 9.2354 14.2520 8.8992 15.8379 13.3011 8.6723 4.8874 5.7840 3.1211 14.5553 10.6145 11.8998 12.4959 6.4121 6.4795 6.5188 6.5304 6.5601 6.5990 0.4958 0.2346 0.0895 0.0152 0.2836 0.0338 0.1657 3.7081 4.9423 6.8202 3.0685 6.8616 0.3475 0.7899 1.4954 2.4500 0.0228 0.5162 0.0498 0.1639 1.2300 2.0180 1.4444 0.0025 0.3773 6.0125 3.8068 2.6081 2.2894 8.7812 3.2762 2.6791 3.5384 2.8868 14.1436 41.4292 39.5419 16.9099 1.6742 0.8990 11.7871 11.2630 37.9016 9.3369 4.6680 28.8152 44.4110 38.9374 55.1150 1.8478 40.5580 5.1252 0.0883 20.8469 85.2087 7.0570 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