Gaussian 09 GINC-KIMIK2124 CBGUSER 000078458 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 230.15469999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26349.inp" -scrdir="/scratch/" chk=000078458.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078458 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 7 17 29 17 7 8 20 6 7 9 10 17 13 14 11 19 12 21 12 22 23 15 24 16 25 18 26 18 27 28 1.2403 1.3602 0.9809 1.2338 1.4006 1.4165 1.0182 1.395 1.457 1.395 1.3949 1.4571 1.3844 1.3844 1.3949 1.0871 1.3949 1.0869 1.3946 1.0861 1.0861 1.3948 1.0796 1.3949 1.0864 1.3947 1.0862 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 8 6 6 7 5 5 10 1 1 4 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 18 14 14 18 2 2 3 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 8 20 20 7 9 9 10 17 17 4 5 5 13 14 14 11 19 19 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 18 26 26 18 27 27 3 6 6 16 28 28 111.8519 128.403 116.6904 114.9062 121.3013 119.9917 118.707 119.9962 121.3009 118.7028 125.2511 118.9585 115.7795 119.2312 119.2525 121.5163 119.9996 120.7092 119.2912 120.0025 121.8227 118.1696 120.0063 120.0004 119.9934 120.0037 120.025 119.9711 119.2472 125.2161 115.5367 119.2329 121.3488 119.4183 120.0001 120.0815 119.9184 120.0037 120.0002 119.9961 122.3118 112.3728 125.3153 119.9998 120.0028 119.9974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 8 8 20 20 7 7 20 20 7 7 9 9 6 6 9 9 6 6 7 7 5 5 17 17 5 5 10 10 4 4 14 14 4 4 13 13 5 5 19 19 6 6 21 21 9 9 22 22 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 27 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 6 1 5 1 5 13 14 13 14 10 17 10 17 1 4 1 4 11 19 11 19 12 21 12 21 2 3 2 3 15 24 15 24 16 25 16 25 12 22 12 22 11 23 11 23 10 23 10 23 18 26 18 26 18 27 18 27 16 28 16 28 15 28 15 28 -0.0359 -179.9747 0.0056 -178.7797 179.7608 0.9755 -0.0015 179.9584 -179.7604 0.1995 179.9649 -0.01 -0.0043 -179.9793 91.1683 -89.9654 -88.8621 90.0042 -0.002 -179.9876 -179.9721 0.0424 0.0108 179.1637 179.9863 -0.8608 149.9117 -30.0249 -30.0636 149.9998 179.9815 -0.0511 0.0225 179.9899 -179.976 0.0342 -0.0171 179.9932 0.002 -179.9442 179.9878 0.0416 -0.0108 179.8022 -179.1943 0.6187 0.0044 -179.8087 179.9506 0.1375 -0.0163 179.9875 -179.9868 0.017 0.0055 -179.9941 179.9954 -0.0042 0.0052 -179.9976 -179.9986 -0.0015 0.0002 -179.9969 179.9999 0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 174 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7586 LenP2D= 25065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.64D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00644 0.01080 0.01409 0.01657 0.01985 0.02010 0.02033 0.02122 0.02133 0.02156 0.02157 0.02158 0.02159 0.02164 0.02167 0.02182 0.02188 0.02215 0.02228 0.02249 0.02280 0.02372 0.04427 0.05744 0.06261 0.13727 0.14658 0.15707 0.15933 0.15999 0.16001 0.16002 0.16007 0.16013 0.16056 0.16728 0.21731 0.21984 0.21999 0.22292 0.22717 0.23084 0.23616 0.23978 0.24903 0.25600 0.28687 0.33675 0.34833 0.35150 0.35244 0.35252 0.35257 0.35268 0.35271 0.35298 0.35677 0.35797 0.37458 0.38089 0.41764 0.42407 0.42835 0.43662 0.44579 0.45433 0.45948 0.46181 0.46349 0.46480 0.46687 0.46927 0.48108 0.49771 0.51235 0.55398 0.63354 0.83334 0.87839 1.13846 RFO step: Lambda=-1.80667344D-07. 1 2 3 0.00146373 0.00000109 0.00000000 0.00000068 0.00000031 0.00000031 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 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 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 2.41199 2.63541 1.88061 2.39105 2.60461 2.68835 1.96403 2.73020 2.91327 2.68870 2.69919 2.81527 2.68800 2.69179 2.65813 2.06689 2.65331 2.06412 2.66824 2.06957 2.06862 2.66832 2.06119 2.66071 2.07274 2.67084 2.07119 2.67515 2.07067 2.06989 1.89460 2.22996 2.03535 2.01635 2.29964 2.04182 1.93981 2.08291 2.19692 2.00319 2.14988 2.05935 2.07329 2.16805 2.02912 2.08601 2.14560 2.02950 2.10775 2.12876 2.06073 2.09368 2.08974 2.08961 2.10379 2.07708 2.09556 2.11054 2.08257 2.08132 2.11929 2.10083 2.08602 2.09634 2.11672 2.07495 2.09152 2.09985 2.08598 2.09736 2.07111 1.97535 2.23624 2.08039 2.10255 2.10024 0.01083 -3.10022 -0.01482 -3.11649 -3.09388 0.08763 0.02007 -3.12474 3.09971 -0.04510 -3.05232 0.10991 0.01600 -3.10496 2.78178 -0.39765 -0.28981 2.81395 0.01057 -3.10302 3.09358 -0.02002 -0.03067 3.11822 3.09250 -0.04179 -2.81956 0.35610 0.34184 -2.76568 3.13654 -0.00685 -0.00174 3.13806 -3.13696 0.00708 0.00158 -3.13757 -0.02352 3.12841 3.08886 -0.04239 0.01795 -3.12802 -3.13108 0.00613 0.00894 -3.12823 3.14010 0.00293 0.00069 3.14143 -3.13907 0.00167 -0.00034 -3.14116 3.13879 -0.00203 0.00054 3.14149 -3.14019 0.00076 -0.00072 3.14152 3.14010 -0.00085 0.00005 -0.00001 0.00000 0.00021 -0.00004 0.00001 0.00011 0.00002 -0.00004 -0.00002 0.00004 -0.00011 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 -0.00009 0.00000 0.00008 0.00000 -0.00003 0.00003 0.00004 0.00004 -0.00008 -0.00002 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 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00009 -0.00004 0.00022 -0.00011 0.00003 0.00034 0.00008 -0.00005 -0.00001 0.00008 -0.00020 -0.00008 0.00001 0.00004 0.00004 0.00000 0.00001 0.00007 0.00001 0.00001 0.00007 -0.00002 0.00005 0.00001 0.00005 0.00001 0.00000 0.00002 0.00002 -0.00015 -0.00009 0.00007 0.00004 0.00002 -0.00009 0.00009 -0.00001 0.00012 -0.00011 0.00010 0.00005 -0.00015 0.00010 -0.00008 -0.00002 0.00013 -0.00018 0.00004 0.00006 -0.00008 0.00002 -0.00005 -0.00001 0.00006 -0.00004 -0.00003 0.00008 0.00001 0.00024 -0.00025 0.00004 0.00005 -0.00009 0.00001 0.00001 -0.00002 -0.00001 -0.00006 0.00007 -0.00002 0.00017 -0.00014 -0.00003 -0.00001 0.00004 0.00049 0.00024 0.00027 0.00039 -0.00001 0.00011 0.00085 0.00064 0.00113 0.00091 -0.00009 0.00006 0.00013 0.00028 0.00022 0.00011 0.00001 -0.00010 -0.00005 0.00023 0.00013 0.00041 -0.00018 -0.00007 -0.00031 -0.00020 -0.00077 -0.00105 -0.00063 -0.00091 -0.00018 -0.00035 0.00004 -0.00012 0.00019 0.00007 -0.00002 -0.00013 0.00000 0.00004 -0.00029 -0.00025 0.00013 0.00038 0.00002 0.00027 -0.00004 -0.00030 -0.00008 -0.00034 0.00001 -0.00013 0.00018 0.00004 -0.00006 0.00003 0.00006 0.00014 -0.00008 -0.00003 0.00005 0.00011 0.00011 0.00005 0.00002 -0.00003 0.00000 0.00006 0.00003 0.00010 -0.00002 0.00001 0.00003 0.00008 -0.00003 -0.00005 0.00006 -0.00017 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00004 -0.00018 0.00019 -0.00006 0.00004 0.00001 -0.00008 0.00007 0.00002 0.00009 -0.00004 -0.00004 -0.00007 0.00008 0.00000 -0.00001 0.00006 -0.00005 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00031 0.00010 0.00021 0.00000 -0.00002 0.00002 -0.00022 -0.00017 -0.00019 -0.00061 0.00048 0.00006 0.00101 0.00084 0.00033 0.00016 0.00034 0.00028 0.00008 0.00003 -0.00020 0.00020 0.00005 0.00045 0.00000 -0.00014 -0.00021 -0.00034 -0.00010 -0.00014 -0.00005 -0.00009 -0.00066 -0.00060 -0.00071 -0.00065 -0.00031 -0.00046 -0.00014 -0.00029 0.00025 0.00029 0.00008 0.00013 -0.00007 -0.00009 0.00007 0.00005 0.00003 -0.00008 0.00007 -0.00004 0.00005 0.00017 0.00008 0.00019 0.00001 0.00018 0.00017 0.00033 0.00009 0.00000 0.00005 -0.00005 0.00016 0.00007 0.00000 -0.00009 -0.00021 -0.00012 -0.00012 -0.00002 0.00007 -0.00003 -0.00001 0.00032 -0.00013 0.00004 0.00036 0.00017 -0.00008 -0.00006 0.00014 -0.00037 -0.00009 0.00001 0.00001 0.00005 -0.00002 0.00003 0.00005 0.00000 0.00000 0.00007 0.00000 0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00015 -0.00013 -0.00012 0.00022 -0.00004 -0.00005 0.00009 -0.00009 0.00019 -0.00010 0.00019 0.00001 -0.00019 0.00002 0.00000 -0.00002 0.00012 -0.00012 0.00000 0.00009 -0.00012 0.00003 -0.00003 -0.00003 0.00006 -0.00005 0.00000 0.00005 0.00003 0.00028 -0.00031 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00007 0.00008 -0.00033 0.00027 0.00007 -0.00003 -0.00003 0.00006 0.00028 0.00008 0.00008 -0.00022 0.00047 0.00017 0.00187 0.00148 0.00146 0.00108 0.00024 0.00034 0.00021 0.00031 0.00003 0.00031 0.00006 0.00035 -0.00005 0.00009 -0.00008 0.00007 -0.00028 -0.00021 -0.00036 -0.00029 -0.00143 -0.00165 -0.00134 -0.00155 -0.00050 -0.00081 -0.00009 -0.00041 0.00043 0.00037 0.00006 0.00000 -0.00007 -0.00005 -0.00022 -0.00020 0.00016 0.00030 0.00009 0.00023 0.00001 -0.00013 0.00000 -0.00015 0.00002 0.00005 0.00035 0.00037 0.00004 0.00002 0.00010 0.00009 0.00008 0.00004 0.00005 0.00001 -0.00011 -0.00007 -0.00009 -0.00006 2.41206 2.63538 1.88060 2.39137 2.60448 2.68838 1.96439 2.73037 2.91319 2.68864 2.69933 2.81490 2.68791 2.69179 2.65814 2.06694 2.65329 2.06415 2.66829 2.06957 2.06862 2.66839 2.06119 2.66074 2.07275 2.67088 2.07119 2.67516 2.07067 2.06990 1.89444 2.22983 2.03523 2.01657 2.29959 2.04177 1.93990 2.08281 2.19711 2.00310 2.15007 2.05937 2.07310 2.16807 2.02912 2.08599 2.14572 2.02937 2.10775 2.12885 2.06061 2.09370 2.08971 2.08958 2.10384 2.07703 2.09555 2.11059 2.08260 2.08161 2.11898 2.10086 2.08605 2.09627 2.11672 2.07496 2.09151 2.09984 2.08591 2.09744 2.07078 1.97562 2.23631 2.08036 2.10252 2.10030 0.01110 -3.10015 -0.01474 -3.11672 -3.09341 0.08780 0.02193 -3.12326 3.10118 -0.04402 -3.05207 0.11025 0.01621 -3.10465 2.78180 -0.39734 -0.28975 2.81429 0.01052 -3.10293 3.09350 -0.01995 -0.03095 3.11802 3.09214 -0.04208 -2.82100 0.35445 0.34050 -2.76724 3.13604 -0.00766 -0.00184 3.13765 -3.13653 0.00745 0.00164 -3.13757 -0.02359 3.12836 3.08864 -0.04259 0.01811 -3.12772 -3.13099 0.00636 0.00895 -3.12836 3.14009 0.00278 0.00072 3.14148 -3.13872 0.00204 -0.00030 -3.14114 3.13890 -0.00194 0.00062 3.14153 -3.14014 0.00077 -0.00083 3.14145 3.14001 -0.00090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000029 0.006361 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.114474e-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 1 2 2 3 4 4 4 5 5 5 6 6 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 18 7 17 29 17 7 8 20 6 7 9 10 17 13 14 11 19 12 21 12 22 23 15 24 16 25 18 26 18 27 28 1.2764 1.3946 0.9952 1.2653 1.3783 1.4226 1.0393 1.4448 1.5416 1.4228 1.4283 1.4898 1.4224 1.4244 1.4066 1.0937 1.4041 1.0923 1.412 1.0952 1.0947 1.412 1.0907 1.408 1.0968 1.4133 1.096 1.4156 1.0957 1.0953 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 17 7 7 8 6 6 7 5 5 10 1 1 4 4 4 13 5 5 11 6 6 12 9 9 12 10 10 11 8 8 15 8 8 16 13 13 18 14 14 18 2 2 3 15 15 16 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 29 8 20 20 7 9 9 10 17 17 4 5 5 13 14 14 11 19 19 12 21 21 12 22 22 11 23 23 15 24 24 16 25 25 18 26 26 18 27 27 3 6 6 16 28 28 108.5524 127.7672 116.6169 115.5282 131.7597 116.9877 111.143 119.3417 125.8744 114.7744 123.1792 117.9923 118.7906 124.2199 116.2603 119.5196 122.9338 116.2816 120.7649 121.9687 118.0712 119.9588 119.7332 119.726 120.5381 119.0076 120.0666 120.9253 119.3224 119.2511 121.4264 120.3685 119.5201 120.1112 121.2791 118.8856 119.8352 120.3125 119.5178 120.1697 118.6661 113.1795 128.127 119.1978 120.4671 120.3351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 29 29 8 8 20 20 7 7 20 20 7 7 9 9 6 6 9 9 6 6 7 7 5 5 17 17 5 5 10 10 4 4 14 14 4 4 13 13 5 5 19 19 6 6 21 21 9 9 22 22 8 8 24 24 8 8 25 25 13 13 26 26 14 14 27 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 17 17 7 7 7 7 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 17 17 17 17 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 6 1 5 1 5 13 14 13 14 10 17 10 17 1 4 1 4 11 19 11 19 12 21 12 21 2 3 2 3 15 24 15 24 16 25 16 25 12 22 12 22 11 23 11 23 10 23 10 23 18 26 18 26 18 27 18 27 16 28 16 28 15 28 15 0.6204 -177.6297 -0.849 -178.5619 -177.2665 5.0206 1.1498 -179.0345 177.6005 -2.5838 -174.8849 6.2974 0.9167 -177.901 159.384 -22.7838 -16.605 161.2272 0.6058 -177.7902 177.2491 -1.147 -1.7575 178.661 177.1874 -2.3941 -161.5491 20.4028 19.586 -158.4621 179.7104 -0.3923 -0.0998 179.7976 -179.7345 0.4056 0.0904 -179.7695 -1.3477 179.2449 176.9785 -2.4288 1.0286 -179.2225 -179.3976 0.3513 0.512 -179.2347 179.9144 0.1678 0.0398 179.9908 -179.8553 0.0957 -0.0194 -179.9753 179.8396 -0.1163 0.031 179.994 -179.9195 0.0434 -0.0412 179.9958 179.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.799514 0.000000 2.977206 2.272983 0.000000 2.346271 4.514609 3.396394 0.000000 2.326184 3.589598 2.956021 2.420676 0.000000 3.223725 2.341391 2.392496 3.286166 1.395012 0.000000 1.240251 4.157819 2.794230 1.400581 1.457049 2.486178 0.000000 2.997900 5.550990 4.192586 1.416505 3.789241 4.621339 2.536318 0.000000 3.172001 4.713273 4.328859 3.251870 1.394959 2.416085 2.453868 4.568105 0.000000 4.474678 2.722152 3.565285 4.522307 2.416094 1.394906 3.759836 5.904390 2.789690 0.000000 4.437565 4.913370 5.071956 4.497522 2.416108 2.789746 3.738590 5.862890 1.394927 2.415782 0.000000 4.967049 4.091495 4.765653 5.016498 2.789821 2.416049 4.246623 6.431910 2.415861 1.394873 1.394580 0.000000 2.827735 6.228747 4.449913 2.416269 4.405189 5.273436 2.964649 1.384411 5.204386 6.624922 6.570140 7.181032 0.000000 4.364884 6.208517 5.184265 2.416564 4.814040 5.544072 3.754319 1.384449 5.497704 6.733885 6.695853 7.238339 2.416011 0.000000 4.151112 7.408138 5.617906 3.690858 5.794999 6.634322 4.358836 2.397724 6.559565 7.993036 7.931148 8.563387 1.394837 2.789849 0.000000 5.318593 7.391220 6.215807 3.691034 6.111585 6.851455 4.930017 2.397663 6.794633 8.083634 8.035617 8.611544 2.789613 1.394932 2.415923 0.000000 3.453298 1.360182 1.233804 3.501711 2.486242 1.457128 2.909031 4.585555 3.759922 2.453838 4.246625 3.738559 5.129608 5.464849 6.383868 6.656292 0.000000 5.232294 7.924472 6.401412 4.185100 6.523396 7.319893 5.172731 2.768594 7.250398 8.638079 8.579338 9.199306 2.415831 2.416152 1.394723 1.394947 7.053405 0.000000 3.236406 5.679941 5.039593 3.319880 2.162561 3.406041 2.672144 4.443181 1.087133 3.876762 2.147450 3.396182 4.988562 5.354424 6.267261 6.562190 4.645472 6.954596 0.000000 3.212554 4.335226 3.751415 1.018234 2.523962 3.220647 2.068711 2.063521 3.208168 4.277273 4.267983 4.713443 3.301704 2.537825 4.458956 3.927049 3.553357 4.705597 3.384608 0.000000 5.318732 2.456811 3.847904 5.361825 3.412958 2.173914 4.655973 6.697208 3.876105 1.086875 3.387978 2.135035 7.416225 7.472215 8.755981 8.803524 2.691327 9.376468 4.963038 5.084179 0.000000 5.246037 5.967957 6.141714 5.301996 3.400385 3.875885 4.606782 6.607161 2.154211 3.400024 1.086140 2.153824 7.304622 7.385043 8.629569 8.697759 5.332738 9.252884 2.469892 5.048082 4.279806 0.000000 6.031006 4.739045 5.688673 6.074465 3.875963 3.400487 5.332736 7.490340 3.399950 2.154428 2.153592 1.086145 8.264475 8.246034 9.644791 9.629045 4.606965 10.258188 4.290858 5.710405 2.451536 2.480140 0.000000 2.150466 6.139838 4.146265 2.721826 4.162131 5.038686 2.722277 2.192216 4.966772 6.387196 6.330646 6.938246 1.079577 3.421891 2.099847 3.866831 4.922236 3.361891 4.767237 3.724362 7.183365 7.071456 8.021414 0.000000 4.905251 6.042048 5.418571 2.659729 4.841530 5.467759 4.059437 2.159141 5.437658 6.517458 6.492333 6.971666 3.404453 1.086388 3.876196 2.148205 5.472041 3.396688 5.372021 2.338664 7.216953 7.151106 7.914172 4.337002 0.000000 4.554654 8.091021 6.132489 4.568319 6.469771 7.308163 5.012976 3.384464 7.227598 8.679680 8.611994 9.258164 2.155004 3.876002 1.086154 3.399678 7.015516 2.153167 6.901689 5.415934 9.434416 9.298325 10.343961 2.404890 4.962342 0.000000 6.355841 8.062545 7.083704 4.567754 6.967645 7.655170 5.878384 3.383803 7.603012 8.826591 8.781490 9.336194 3.875658 2.154135 3.400064 1.086045 7.451281 2.154105 7.372153 4.625090 9.511733 9.409602 10.316747 4.952674 2.471579 4.296293 0.000000 6.227125 8.917905 7.371784 5.271130 7.602734 8.390912 6.238276 3.854624 8.318053 9.715808 9.653023 10.285045 3.400031 3.400289 2.153961 2.154107 8.074873 1.086030 7.986342 5.774449 10.440175 10.308376 11.344026 4.247028 4.291909 2.479520 2.480879 0.000000 5.234024 0.980926 2.388459 4.971297 4.370598 3.208754 4.708350 5.824248 5.582852 3.682082 5.867506 5.062032 6.410814 6.426051 7.481802 7.494951 1.950779 7.969670 6.506241 4.865598 3.339083 6.930622 5.690476 6.341917 6.315890 8.118956 8.139658 8.905602 0.000000 0.8696475 0.2349643 0.2142738 -10.00701 -9.94850 -9.93728 -9.93470 -9.92533 -9.92468 -9.92411 -9.92153 -9.90541 -9.90375 -9.89691 -9.89542 -9.88818 -1.03947 -0.96844 -0.94911 -0.87003 -0.81665 -0.77980 -0.72757 -0.71878 -0.68333 -0.67821 -0.63091 -0.59773 -0.57613 -0.56723 -0.55151 -0.52085 -0.50517 -0.48977 -0.46521 -0.44530 -0.43545 -0.42745 -0.41713 -0.41048 -0.40158 -0.39965 -0.39019 -0.37716 -0.37543 -0.36182 -0.35144 -0.34645 -0.33573 -0.32938 -0.32353 -0.31372 -0.30601 -0.28370 -0.27344 -0.25683 -0.25281 -0.23065 -0.22740 -0.20272 -0.19747 -0.08927 -0.05727 -0.04683 -0.03358 -0.00853 0.00269 0.03808 0.05575 0.08613 0.09437 0.10293 0.11729 0.12100 0.12914 0.13786 0.13956 0.14332 0.15448 0.15872 0.17814 0.17938 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13249 0.85916 0.97471 0.85980 1.31248 1.01725 1.05983 0.41820 0.36438 0.20829 1.13227 0.85946 0.94938 0.87159 1.23859 1.03126 1.21096 0.46222 0.22720 0.43196 1.13251 0.85916 0.97467 0.86280 1.04061 1.27731 1.06950 0.27594 0.41123 0.30996 1.15915 0.83106 0.82490 0.74879 0.97670 1.15808 0.98625 0.12989 0.49214 0.15346 1.17425 0.81368 0.75879 0.39742 0.92610 0.93760 0.78606 -0.08453 -0.08000 0.18683 1.17424 0.81381 0.75562 0.42168 0.92757 0.90290 0.82668 -0.10589 -0.02367 0.19376 1.17440 0.81385 0.78749 0.26293 0.91280 0.76183 0.85969 0.09638 0.15897 0.06076 1.17434 0.81403 0.77071 0.24662 0.81547 0.81947 0.97264 -0.11600 0.18608 -0.19930 1.17435 0.81399 0.75465 0.53163 0.92284 0.93596 0.77644 0.10987 0.13405 0.22507 1.17436 0.81395 0.75623 0.54014 0.92092 0.95371 0.75251 0.10300 0.10470 0.20879 1.17440 0.81409 0.75950 0.50637 0.91168 0.95046 0.75713 0.00638 0.13256 0.21052 1.17437 0.81411 0.75630 0.51951 0.93510 0.92202 0.77033 0.15236 -0.04422 0.22875 1.17428 0.81406 0.75291 0.52969 0.94049 0.76780 0.95163 0.02578 0.22187 0.15150 1.17428 0.81410 0.74713 0.52541 0.93151 0.80467 0.92483 0.13020 0.25982 0.14494 1.17439 0.81406 0.75595 0.52851 0.93051 0.74955 0.94176 0.01398 0.24321 0.10117 1.17438 0.81413 0.75718 0.49936 0.92180 0.76082 0.94149 0.00813 0.23632 0.09368 1.17451 0.81376 0.80481 0.21954 0.80488 0.90564 0.78413 0.15597 0.15359 0.11434 1.17437 0.81415 0.75477 0.50965 0.94320 0.77060 0.91680 0.15732 0.24405 -0.03177 0.51754 0.21891 0.49845 0.19307 0.51542 0.21204 0.51923 0.23729 0.51923 0.23749 0.50999 0.17309 0.51996 0.25094 0.52048 0.24551 0.52042 0.24881 0.52049 0.24734 0.47634 0.13583 -1.8625 0.8957 4.4671 4.9220 -85.2118 -94.0957 -105.9741 -1.2162 -1.5269 -1.8953 9.8820 0.9982 -10.8802 -1.2162 -1.5269 -1.8953 -16.2270 -26.0858 10.3126 -52.2838 0.8131 3.6082 26.9252 -0.5062 9.6704 0.4385 -4691.0115 -804.0667 -569.0506 -82.5721 -51.1775 54.1915 -55.4652 26.0151 10.2155 -1040.7787 -940.3005 -291.6245 28.1763 -18.2258 5.6914 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838894 0.000000 4.581811 2.288844 0.000000 2.335449 4.554934 2.661901 0.000000 2.419265 3.766536 3.145874 2.514565 0.000000 3.785966 2.408301 2.479520 3.202215 1.444762 0.000000 1.276368 4.664481 3.324377 1.378300 1.541636 2.725944 0.000000 2.948672 5.744913 3.661507 1.422611 3.883331 4.614880 2.515018 0.000000 2.684758 4.828042 4.532664 3.694099 1.422797 2.444862 2.446083 4.937576 0.000000 4.860394 2.673525 3.648037 4.608035 2.479908 1.428350 3.972774 6.027325 2.790506 0.000000 4.073577 4.968372 5.255203 4.956978 2.485773 2.845204 3.792047 6.268751 1.406622 2.426488 0.000000 4.993289 4.067117 4.899832 5.335024 2.880757 2.476946 4.401936 6.738181 2.437689 1.404074 1.411974 0.000000 2.877061 6.979942 5.013048 2.514580 4.600732 5.600254 3.067997 1.422429 5.367633 6.959131 6.767431 7.468656 0.000000 4.349868 5.934764 3.700978 2.417850 4.904726 5.325684 3.740958 1.424431 6.101780 6.741896 7.355839 7.638108 2.459465 0.000000 4.242422 8.138805 6.069359 3.779801 5.999496 6.941099 4.473751 2.446283 6.772839 8.323266 8.174551 8.873070 1.412014 2.815787 0.000000 5.347121 7.270507 5.051923 3.721828 6.235427 6.724343 4.959004 2.457500 7.364716 8.144148 8.664357 9.014918 2.837206 1.407985 2.440003 0.000000 4.571424 1.394598 1.265290 3.202908 2.613313 1.489778 3.347521 4.452901 3.860800 2.458255 4.327631 3.779523 5.675572 4.777815 6.874138 6.161336 0.000000 5.313388 8.280109 6.101731 4.262616 6.708288 7.436322 5.264643 2.842617 7.663151 8.857016 9.034754 9.575178 2.462453 2.449163 1.413349 1.415626 7.095116 0.000000 2.210865 5.809938 5.244512 3.845051 2.144467 3.421993 2.505334 4.874355 1.093749 3.883411 2.179174 3.434754 5.015251 6.169000 6.378154 7.314440 4.745371 7.413573 0.000000 3.232885 3.739419 1.667921 1.039318 2.622425 2.813189 2.064817 2.092457 3.976568 4.220784 5.062263 5.166687 3.405656 2.524181 4.538405 3.930264 2.417436 4.761331 4.376770 0.000000 5.848791 2.232850 3.823281 5.323376 3.459205 2.168316 4.876602 6.715922 3.882645 1.092285 3.420039 2.167083 7.758449 7.262547 9.082211 8.665769 2.596360 9.496882 4.975264 4.768336 0.000000 4.651780 6.027486 6.337306 5.854141 3.466626 3.940220 4.610841 7.096631 2.169259 3.425341 1.095168 2.182773 7.446244 8.255178 8.834136 9.520618 5.422443 9.787555 2.509480 6.054897 4.334909 0.000000 6.046761 4.659439 5.801880 6.419756 3.975383 3.463932 5.494929 7.827199 3.436273 2.170206 2.186465 1.094664 8.561326 8.699705 9.966593 10.084247 4.627582 10.665926 4.350779 6.208439 2.497976 2.531015 0.000000 2.167849 7.156459 5.397014 2.764594 4.303774 5.492391 2.789912 2.174684 4.816738 6.756059 6.218959 7.076586 1.090736 3.444158 2.188504 3.927876 5.841702 3.455808 4.294975 3.782897 7.650686 6.785877 8.151624 0.000000 4.852409 5.234047 2.992620 2.614150 4.864800 4.990156 3.989615 2.184432 6.174197 6.357907 7.307697 7.392055 3.451385 1.096848 3.912628 2.176013 4.192331 3.443317 6.425751 2.259802 6.738489 8.278700 8.409037 4.346780 0.000000 4.678138 9.086102 7.078508 4.672826 6.699159 7.754301 5.158206 3.434923 7.311683 9.098052 8.717041 9.533187 2.165695 3.911803 1.096025 3.434991 7.810875 2.177194 6.777133 5.513497 9.914000 9.278946 10.617995 2.510343 5.008639 0.000000 6.381094 7.659307 5.469032 4.586062 7.068800 7.402337 5.892531 3.446958 8.264669 8.800479 9.518605 9.763263 3.932937 2.168719 3.436613 1.095749 6.663890 2.182610 8.289096 4.603638 9.222028 10.414539 10.809873 5.023578 2.498126 4.345803 0.000000 6.329332 9.305484 7.123157 5.357743 7.800016 8.527489 6.345607 3.937951 8.732716 9.949540 10.111396 10.669000 3.453447 3.442218 2.183397 2.184039 8.150061 1.095337 8.442801 5.834263 10.577675 10.844371 11.760141 4.361430 4.348928 2.514023 2.519516 0.000000 6.436803 0.995178 2.324216 4.866262 4.532476 3.259873 5.224517 5.898282 5.698588 3.650016 5.927799 5.048740 7.207450 5.850952 8.253595 7.110784 1.954084 8.227436 6.637889 3.949552 3.157167 6.996506 5.623640 7.520950 5.029304 9.250075 7.364339 9.203521 0.000000 0.8604473 0.2367208 0.1879425 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= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 44367 LenC2= 7503 LenP2D= 24763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.79D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 196 196 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.110589395834 -819.189837803572 -0.079248407738 -819.218900035283 -0.029062231711 -818.698384560998 0.520515474285 -819.450817695896 -0.752433134898 -819.462461325918 -0.011643630023 -819.478465805983 -0.016004480065 -819.480562469456 -0.002096663473 -819.480667179662 -0.000104710206 -819.480686272267 -0.000019092604 -819.480772218906 -0.000085946639 -819.480772568747 -0.000000349841 -819.480772564996 0.000000003750 -819.480772702046 -0.000000137049 -819.480772742022 -0.000000039976 -819.480772742684 -0.000000000661 -819.480772742751 -0.000000000068 -819.480772742799 -0.000000000048 -819.480772742820 -0.000000000021 -819.480772743 19 8.167354821569e+02 -4.343949060933e+03 1.492416507106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.32772848e-01 3.52412354e-01 1.75749596e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.012519276 0.002207330 -0.034773645 -0.021560268 -0.010159867 0.023683833 0.024023625 -0.012981797 -0.017210706 -0.008257863 0.002021867 0.003803130 -0.005964992 0.007382594 0.011057359 -0.010347269 -0.004012685 0.006084422 0.023316088 -0.004273737 0.013689566 -0.034212475 0.002181267 -0.010344919 0.000927342 0.010637696 -0.000757534 -0.017392489 0.001055248 0.004172367 -0.003721919 0.011279160 0.000001816 -0.010915709 0.000188251 0.002453006 0.020337542 -0.003385174 -0.029468308 0.007964491 0.000353653 0.019166239 0.004859509 -0.000410496 -0.001681079 0.004245706 0.000087635 0.009229924 0.004477595 0.005607738 -0.005226097 0.016957078 -0.001763625 -0.001215687 0.005016692 0.002603651 -0.001465573 -0.004721516 0.000614318 0.003134567 0.001613056 -0.006420141 0.000987709 -0.001934042 0.006016617 0.000441021 -0.005891665 0.000664068 0.001606224 -0.012900114 0.000731647 0.000096785 -0.004717463 0.000746364 0.005932409 0.001849691 -0.000570366 -0.005834683 0.003116120 -0.000018672 0.005617253 0.006760895 -0.000682655 0.000187603 0.004553077 -0.009699890 -0.003367002 0.034773645 0.010518288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -819.508945668356 -819.509089551298 -0.000143882942 -819.509086055371 0.000003495927 -819.509090664855 -0.000004609485 -819.509072735699 0.000017929157 -819.509072510643 0.000000225055 -819.509072991300 -0.000000480656 -819.509073051385 -0.000000060085 -819.509073116433 -0.000000065048 -819.509073118104 -0.000000001672 -819.509073118159 -0.000000000055 -819.509073118203 -0.000000000043 -819.509073118191 0.000000000012 -819.509073118 13 8.155443207222e+02 -4.297172838306e+03 1.469648333414e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214523216. IVT= 143848 IEndB= 143848 NGot= 4160749568 MDV= 3950408965 LenX= 3950408965 LenY= 3950367720 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837185 -18.797945 -18.734003 -14.029152 -10.071204 -10.009508 -9.959810 -9.952939 -9.947765 -9.934872 -9.933169 -9.931962 -9.922879 -9.903434 -9.902878 -9.899935 -9.898767 -9.892940 -1.048943 -0.964503 -0.948304 -0.854829 -0.807803 -0.764325 -0.725644 -0.710924 -0.673446 -0.669520 -0.630950 -0.590359 -0.569723 -0.558111 -0.548927 -0.509288 -0.508194 -0.485047 -0.464585 -0.442332 -0.438501 -0.435112 -0.425202 -0.414989 -0.398606 -0.388880 -0.384067 -0.380057 -0.370690 -0.366155 -0.353622 -0.348187 -0.339765 -0.324131 -0.319280 -0.313623 -0.303455 -0.297043 -0.268428 -0.265444 -0.257121 -0.246394 -0.220711 -0.205326 -0.191095 -0.118456 -0.077928 -0.033461 -0.031717 -0.024822 0.012348 0.019060 0.085861 0.089774 0.100174 0.111108 0.111958 0.115494 0.122518 0.136627 0.141699 0.148086 0.157935 0.160149 0.165248 0.176809 0.184928 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22.685539 22.753189 22.777018 31.544871 41.435333 41.523267 41.572022 29.115961 29.116391 29.117334 22.043014 15.956809 15.956913 15.954556 15.954915 15.957123 15.954049 15.955165 15.955296 15.953647 15.955766 15.954913 15.955790 15.956238 15.954528 2.497100 2.822450 2.444412 2.122914 1.526922 1.553967 1.649529 1.654352 1.675237 1.631526 1.771966 1.682072 1.632751 1.495160 1.561021 1.479305 1.500593 1.640135 1.440894 2.012223 1.400211 1.299251 1.557938 1.537138 1.556612 1.491181 1.321455 1.357014 1.503402 1.754883 1.934241 1.180137 1.556763 1.598933 1.153343 1.536075 2.352207 1.407236 1.824050 1.901142 1.433487 1.455752 1.136581 2.392166 1.568024 1.880554 1.593731 1.720580 1.378939 1.773157 1.913384 1.623998 1.708880 1.811851 1.475694 1.828956 1.730195 1.449362 1.282669 1.167089 1.548976 1.848801 2.019887 1.490504 1.310693 1.457908 1.554384 1.579816 1.665030 1.173844 1.137119 1.141501 1.746823 1.562920 1.573586 1.465239 1.350686 1.416077 1.394649 1.551710 1.346908 1.716790 1.918267 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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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.206593 -0.414893 -0.213679 -0.460430 0.183809 0.113298 0.110911 0.515949 -0.378856 -0.328296 -0.223101 -0.228641 -0.330024 -0.456892 -0.253092 -0.207292 0.068830 -0.253136 0.263550 0.308480 0.272539 0.243474 0.243275 0.316920 0.229106 0.234016 0.230770 0.232171 0.387825 0.00000 -10.00951 -9.95981 -9.95294 -9.94776 -9.93487 -9.93317 -9.93196 -9.92288 -9.90343 -9.90288 -9.89994 -9.89877 -9.89294 -1.04894 -0.96450 -0.94830 -0.85483 -0.80780 -0.76433 -0.72564 -0.71092 -0.67345 -0.66952 -0.63095 -0.59036 -0.56972 -0.55811 -0.54893 -0.50929 -0.50819 -0.48505 -0.46459 -0.44233 -0.43850 -0.43511 -0.42520 -0.41499 -0.39861 -0.38888 -0.38407 -0.38006 -0.37069 -0.36615 -0.35362 -0.34819 -0.33977 -0.32413 -0.31928 -0.31362 -0.30346 -0.29704 -0.26843 -0.26544 -0.25712 -0.24639 -0.22071 -0.20533 -0.19109 -0.11846 -0.07793 -0.03346 -0.03172 -0.02482 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6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85920 0.96964 0.86898 1.29667 1.04748 1.03649 0.43923 0.32894 0.30874 1.13235 0.85939 0.95341 0.89223 1.19226 1.02939 1.22760 0.41424 0.26068 0.46338 1.13247 0.85922 0.96482 0.87987 1.06018 1.26252 1.07157 0.22607 0.45717 0.39366 1.15914 0.83101 0.82392 0.77001 0.97139 1.07783 1.07395 0.13500 0.32699 0.29939 1.17443 0.81377 0.75167 0.54269 0.89595 0.87522 0.79715 -0.03677 -0.05178 0.13421 1.17432 0.81390 0.74777 0.48903 0.91826 0.86027 0.83083 -0.11988 -0.01227 0.15398 1.17449 0.81396 0.78179 0.29079 0.88874 0.79962 0.80577 0.08647 0.12554 0.11063 1.17440 0.81411 0.76651 0.31321 0.81016 0.87522 0.88222 -0.10811 0.01753 -0.00017 1.17440 0.81397 0.75697 0.56691 0.92980 0.89652 0.78046 0.01966 0.17119 0.20307 1.17441 0.81398 0.75728 0.56112 0.90882 0.91411 0.78101 0.05399 0.11943 0.22299 1.17443 0.81409 0.75932 0.53911 0.92690 0.89929 0.77247 0.01794 0.13000 0.19385 1.17441 0.81413 0.75668 0.53154 0.94569 0.88084 0.78205 0.14928 0.01653 0.17612 1.17437 0.81408 0.75347 0.54738 0.92277 0.84714 0.85103 0.02651 0.20916 0.19895 1.17435 0.81409 0.74875 0.55893 0.92554 0.84563 0.85280 0.11459 0.20363 0.20901 1.17442 0.81412 0.75559 0.53255 0.92042 0.83608 0.84553 0.00992 0.16080 0.16550 1.17442 0.81415 0.75629 0.51418 0.91518 0.84158 0.84739 -0.00456 0.17785 0.16090 1.17465 0.81379 0.80475 0.26828 0.81720 0.85275 0.76099 0.07935 0.11454 0.16653 1.17441 0.81418 0.75424 0.52877 0.93574 0.83223 0.83782 0.15025 0.12031 0.10706 0.50598 0.20032 0.46934 0.15539 0.51149 0.20924 0.51455 0.24380 0.51450 0.24360 0.50577 0.18393 0.51495 0.24436 0.51597 0.25968 0.51617 0.25988 0.51594 0.25730 0.46948 0.13665 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.287877 -0.424925 -0.307543 -0.468640 0.103448 0.143789 0.122192 0.454930 -0.312962 -0.307129 -0.227390 -0.227264 -0.344856 -0.447338 -0.214930 -0.197369 0.147184 -0.255020 0.293698 0.375264 0.279267 0.241653 0.241902 0.310307 0.240691 0.224342 0.223950 0.226759 0.393867 0.00000 -1.34221034e+00 -7.71596558e-01 8.50826872e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4116 -1.9612 2.1626 4.4902 -83.2767 -96.1939 -105.8069 -2.8437 -1.7935 -6.7108 11.8158 -1.1014 -10.7144 -2.8437 -1.7935 -6.7108 -33.3378 -57.6911 -33.8781 -36.4997 7.5731 -12.7593 -6.5873 -24.9305 1.5228 4.6406 -4980.3728 -945.7886 -566.4606 -51.3080 46.2660 107.6603 202.6185 63.3007 281.7494 -1072.7656 -1053.2992 -237.4860 -32.1126 11.2748 50.0438 0 -819.5090731 4.039E-9 5.32E-5 8.7847555,-0.81886,-7.9658956,-2.1142391,-1.3334337,-4.9892876 C01 [X(C14H11N1O3)] -1.3422103 -0.7715966 0.8508269 @ 0.000014839 0.000017585 -0.000049723 0.000024496 -0.000017737 0.000008627 0.000193668 -0.000052391 0.000056729 -0.000002184 0.000064779 -0.000035389 0.000040318 0.000062674 -0.000048491 0.000101426 -0.000134645 0.000060178 0.000016369 -0.000032522 0.000069098 0.000029474 -0.000008362 -0.000055813 -0.000006883 -0.000022839 0.000028762 -0.000047253 0.000030286 -0.000010006 -0.000001363 0.000016595 -0.000000800 -0.000010168 -0.000016215 0.000006723 -0.000073026 -0.000007565 0.000065705 -0.000009928 -0.000006189 -0.000016654 0.000013835 0.000018622 -0.000023651 0.000014934 -0.000004766 0.000001802 -0.000269204 0.000164786 -0.000108446 0.000007558 -0.000011208 0.000005220 0.000005927 0.000003391 -0.000006004 -0.000070097 -0.000050912 0.000071500 -0.000000108 -0.000014140 -0.000001887 0.000003543 0.000004409 0.000002558 -0.000001014 0.000006383 0.000011229 0.000023208 -0.000002176 -0.000029409 0.000001175 -0.000006821 0.000001591 0.000001526 -0.000000553 0.000000205 -0.000006855 -0.000006686 -0.000001091 0.000003312 -0.000000393 -0.000006912 0.000002476 0.000006611 0.000004349 230.15469999999988 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078458 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29813.inp" -scrdir="/scratch/" chk=000078458-Freq.chk nprocshared=8 mem=31GB #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 000078458 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000251 0.000059 0.071006 0.021725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.827322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1192.4711123604 202 476 202 63 63 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 29 29 29 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.838895 0.000000 4.581812 2.288844 0.000000 2.335449 4.554935 2.661902 0.000000 2.419265 3.766536 3.145875 2.514566 0.000000 3.785966 2.408302 2.479520 3.202214 1.444762 0.000000 1.276368 4.664481 3.324378 1.378300 1.541637 2.725944 0.000000 2.948671 5.744913 3.661507 1.422611 3.883331 4.614879 2.515018 0.000000 2.684758 4.828042 4.532664 3.694100 1.422796 2.444862 2.446084 4.937576 0.000000 4.860394 2.673525 3.648037 4.608035 2.479907 1.428350 3.972774 6.027325 2.790506 0.000000 4.073577 4.968372 5.255203 4.956978 2.485773 2.845204 3.792047 6.268750 1.406621 2.426487 0.000000 4.993289 4.067117 4.899832 5.335024 2.880756 2.476946 4.401936 6.738181 2.437689 1.404073 1.411974 0.000000 2.877061 6.979942 5.013049 2.514580 4.600732 5.600253 3.067997 1.422429 5.367633 6.959131 6.767431 7.468656 0.000000 4.349868 5.934764 3.700978 2.417850 4.904727 5.325684 3.740957 1.424432 6.101781 6.741896 7.355839 7.638108 2.459465 0.000000 4.242422 8.138804 6.069359 3.779801 5.999496 6.941098 4.473751 2.446283 6.772839 8.323266 8.174551 8.873069 1.412014 2.815786 0.000000 5.347121 7.270506 5.051923 3.721827 6.235427 6.724343 4.959004 2.457500 7.364717 8.144148 8.664357 9.014918 2.837207 1.407985 2.440003 0.000000 4.571424 1.394598 1.265290 3.202909 2.613314 1.489778 3.347522 4.452901 3.860800 2.458255 4.327631 3.779522 5.675572 4.777815 6.874138 6.161336 0.000000 5.313388 8.280109 6.101731 4.262616 6.708288 7.436321 5.264643 2.842617 7.663151 8.857016 9.034754 9.575177 2.462454 2.449162 1.413349 1.415626 7.095116 0.000000 2.210865 5.809938 5.244512 3.845051 2.144467 3.421993 2.505334 4.874354 1.093749 3.883411 2.179175 3.434754 5.015250 6.169000 6.378154 7.314440 4.745371 7.413573 0.000000 3.232885 3.739419 1.667921 1.039319 2.622426 2.813188 2.064817 2.092458 3.976568 4.220784 5.062262 5.166686 3.405656 2.524182 4.538405 3.930264 2.417436 4.761331 4.376770 0.000000 5.848791 2.232851 3.823281 5.323376 3.459204 2.168316 4.876602 6.715921 3.882644 1.092284 3.420039 2.167082 7.758449 7.262547 9.082210 8.665768 2.596359 9.496881 4.975263 4.768335 0.000000 4.651780 6.027486 6.337306 5.854141 3.466625 3.940220 4.610841 7.096630 2.169259 3.425340 1.095168 2.182772 7.446244 8.255178 8.834136 9.520618 5.422443 9.787555 2.509481 6.054897 4.334908 0.000000 6.046761 4.659440 5.801881 6.419756 3.975383 3.463933 5.494929 7.827199 3.436273 2.170206 2.186464 1.094664 8.561325 8.699705 9.966593 10.084247 4.627582 10.665926 4.350779 6.208439 2.497977 2.531015 0.000000 2.167849 7.156459 5.397014 2.764594 4.303774 5.492390 2.789911 2.174683 4.816738 6.756059 6.218959 7.076585 1.090736 3.444158 2.188504 3.927876 5.841702 3.455808 4.294974 3.782897 7.650685 6.785877 8.151624 0.000000 4.852410 5.234047 2.992621 2.614150 4.864801 4.990156 3.989615 2.184433 6.174197 6.357907 7.307697 7.392055 3.451386 1.096848 3.912628 2.176012 4.192331 3.443317 6.425751 2.259803 6.738489 8.278700 8.409038 4.346780 0.000000 4.678138 9.086102 7.078508 4.672826 6.699159 7.754301 5.158206 3.434923 7.311683 9.098052 8.717041 9.533186 2.165695 3.911803 1.096026 3.434991 7.810875 2.177194 6.777132 5.513497 9.914000 9.278946 10.617995 2.510343 5.008639 0.000000 6.381094 7.659307 5.469032 4.586061 7.068801 7.402336 5.892530 3.446958 8.264669 8.800478 9.518604 9.763262 3.932937 2.168719 3.436612 1.095749 6.663890 2.182609 8.289095 4.603638 9.222027 10.414538 10.809873 5.023578 2.498126 4.345802 0.000000 6.329332 9.305485 7.123157 5.357743 7.800016 8.527488 6.345606 3.937951 8.732716 9.949540 10.111396 10.669000 3.453447 3.442218 2.183397 2.184040 8.150061 1.095337 8.442800 5.834264 10.577674 10.844371 11.760141 4.361430 4.348928 2.514023 2.519516 0.000000 6.436802 0.995178 2.324215 4.866262 4.532476 3.259872 5.224517 5.898282 5.698588 3.650016 5.927799 5.048740 7.207450 5.850951 8.253594 7.110783 1.954084 8.227435 6.637889 3.949551 3.157167 6.996506 5.623640 7.520950 5.029304 9.250074 7.364338 9.203521 0.000000 C14H11NO3 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 0 230.15469999999988 AuxInfo=1/0/N:18,15,16,11,12,13,14,9,10,8,5,6,7,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1/rA:29O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;s1s4s5;s4;s5;s6;s9;s10s11;s8;s8;s13;s14;s2s3s6;s15s16;s9;s4;s10;s11;s12;s13;s14;s15;s16;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8604472 0.2367208 0.1879425 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= 8515 NPrTT= 44367 LenC2= 7503 LenP2D= 24763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 6.79D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 195 195 196 196 196 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -819.164038334937 -819.154488546829 0.009549788108 -818.915577729741 0.238910817088 -819.217287973708 -0.301710243967 -819.441547790943 -0.224259817235 -819.493664589027 -0.052116798084 -819.504890045766 -0.011225456739 -819.508452218072 -0.003562172305 -819.508824754380 -0.000372536308 -819.508954326498 -0.000129572118 -819.508975097611 -0.000020771113 -819.508978235627 -0.000003138016 -819.509070059394 -0.000091823767 -819.509070136907 -0.000000077513 -819.509070237117 -0.000000100210 -819.509070365313 -0.000000128197 -819.509070393368 -0.000000028055 -819.509070394584 -0.000000001216 -819.509070394710 -0.000000000126 -819.509070394733 -0.000000000023 -819.509070394738 -0.000000000005 -819.509070395 21 8.155443568036e+02 -4.297172833189e+03 1.469648293631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523548. IVT= 144180 IEndB= 144180 NGot= 4160749568 MDV= 3950408633 LenX= 3950408633 LenY= 3950367388 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749072 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388115. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.73D-15 1.11D-09 XBig12= 8.07D+02 1.40D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.73D-15 1.11D-09 XBig12= 1.70D+02 2.96D+00. 87 vectors produced by pass 2 Test12= 9.73D-15 1.11D-09 XBig12= 7.26D-01 7.97D-02. 87 vectors produced by pass 3 Test12= 9.73D-15 1.11D-09 XBig12= 4.76D-04 1.92D-03. 75 vectors produced by pass 4 Test12= 9.73D-15 1.11D-09 XBig12= 1.09D-07 2.45D-05. 15 vectors produced by pass 5 Test12= 9.73D-15 1.11D-09 XBig12= 1.12D-11 3.27D-07. 2 vectors produced by pass 6 Test12= 9.73D-15 1.11D-09 XBig12= 1.93D-15 2.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.584 18.417 186.355 1.313 -4.732 69.016 534.675 49.944 422.523 -3.227 -23.611 109.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1291.100S 2017-06-13T10:33:39.000+02:00 -18.83719 -18.79795 -18.73399 -14.02915 -10.07121 -10.00950 -9.95981 -9.95294 -9.94777 -9.93487 -9.93317 -9.93196 -9.92288 -9.90343 -9.90288 -9.89993 -9.89876 -9.89294 -1.04895 -0.96451 -0.94830 -0.85483 -0.80780 -0.76432 -0.72565 -0.71092 -0.67345 -0.66952 -0.63095 -0.59036 -0.56973 -0.55811 -0.54893 -0.50929 -0.50819 -0.48505 -0.46458 -0.44233 -0.43850 -0.43511 -0.42520 -0.41499 -0.39861 -0.38888 -0.38406 -0.38006 -0.37069 -0.36616 -0.35362 -0.34819 -0.33977 -0.32413 -0.31927 -0.31362 -0.30346 -0.29704 -0.26843 -0.26544 -0.25712 -0.24639 -0.22072 -0.20532 -0.19110 -0.11846 -0.07793 -0.03346 -0.03172 -0.02482 0.01235 0.01906 0.08586 0.08977 0.10018 0.11110 0.11195 0.11549 0.12252 0.13662 0.14170 0.14809 0.15793 0.16014 0.16523 0.17681 0.18490 0.19027 0.20319 0.20905 0.22916 0.23333 0.24200 0.25197 0.25812 0.25993 0.26360 0.27211 0.27648 0.28609 0.29401 0.29892 0.31042 0.31826 0.33209 0.33608 0.33867 0.34576 0.34673 0.35162 0.35337 0.36117 0.37250 0.37722 0.37963 0.38671 0.39103 0.39440 0.40284 0.40318 0.40978 0.41547 0.42050 0.43174 0.44515 0.44715 0.45549 0.46920 0.47529 0.48337 0.48864 0.51252 0.52936 0.54064 0.55468 0.57973 0.59046 0.59785 0.60480 0.60513 0.61990 0.62808 0.64004 0.64633 0.66717 0.69240 0.69946 0.70639 0.73144 0.73835 0.76383 0.78363 0.80376 0.82746 0.86394 0.88909 0.90555 0.91675 0.92035 0.93066 0.96244 0.97378 0.97497 0.98539 0.98863 1.02595 1.03621 1.04681 1.06123 1.07959 1.11655 1.12759 1.14995 1.16719 1.20867 1.23053 1.25742 1.29920 1.31038 1.36134 1.45757 1.46552 1.50498 1.61382 1.70481 1.74505 22.24570 22.32358 22.45922 22.53013 22.55112 22.55727 22.56436 22.58953 22.63868 22.65326 22.67297 22.68554 22.75319 22.77702 31.54487 41.43533 41.52326 41.57203 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H -0.287901 -0.424932 -0.307519 -0.468713 0.103528 0.143736 0.122299 0.454974 -0.313049 -0.307141 -0.227352 -0.227289 -0.344833 -0.447455 -0.214873 -0.197385 0.147177 -0.255045 0.293711 0.375328 0.279239 0.241648 0.241912 0.310309 0.240698 0.224317 0.223954 0.226783 0.393876 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 O O O N C C C C C C C C C C C C C C -0.287901 -0.031056 -0.307519 -0.093384 0.103528 0.143736 0.122299 0.454974 -0.019338 -0.027903 0.014296 0.014623 -0.034525 -0.206757 0.009444 0.026568 0.147177 -0.028263 0.00000 -1.35870706e+00 1.10070928e+00 -2.51222408e-01 2.95583885e+02 1.84169280e+01 1.86354793e+02 1.31315387e+00 -4.73161765e+00 6.90161131e+01 -5.3316 -1.9070 -0.0007 -0.0005 0.0003 3.9486 26.2992 36.9823 63.4260 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2382 36.9771 63.4216 83.3942 104.9529 110.5864 190.5196 206.9748 246.0949 275.3977 291.0670 361.6905 393.1128 404.0000 408.9722 431.4604 454.0622 521.9944 538.6258 577.1759 602.7883 614.5343 616.4170 649.6975 674.9831 697.4046 703.3834 762.6842 770.2859 778.9032 794.9460 819.1192 845.1420 862.2579 915.1966 917.2313 938.7070 978.3305 984.3466 992.2428 1001.8654 1015.2063 1017.3242 1025.1070 1048.2017 1079.6341 1093.8747 1128.8026 1154.6800 1171.2701 1182.3446 1187.4413 1224.3515 1270.0390 1283.7090 1320.5672 1326.2216 1372.5905 1387.1995 1415.5515 1437.6764 1468.1662 1484.8174 1550.9204 1566.6039 1577.9259 1597.0679 1606.2759 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