Gaussian 09 GINC-KIMIK2025 CBGUSER 000226972 EM64L-G09RevD.01 8-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 214.1801999999999 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9866.inp" -scrdir="/scratch/" chk=000226972.chk nprocshared=4 mem=7500MB #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 000226972 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 2 3 4 7 5 20 13 10 27 28 8 9 11 16 12 17 11 12 18 19 14 15 21 22 23 24 25 26 1.4503 1.4504 1.705 1.7681 1.4519 1.0266 1.2972 1.4104 1.0113 1.0113 1.384 1.3839 1.3949 1.0856 1.3949 1.0855 1.3948 1.3949 1.087 1.0871 1.5076 1.5082 1.0933 1.0934 1.0934 1.0934 1.0936 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 5 4 10 10 27 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 14 13 13 13 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 4 4 4 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 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 5 20 20 13 27 28 28 8 9 9 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 14 15 15 21 22 23 22 23 23 24 25 26 25 26 26 120.4347 109.2922 106.8899 108.9176 107.9799 101.6821 115.9381 118.7918 117.8775 116.244 120.0313 120.0403 119.9283 119.2181 119.1967 121.5852 119.2105 121.8765 118.9122 119.2026 121.9225 118.873 120.0034 119.9922 120.0044 119.9957 119.3073 120.6969 120.0016 119.3096 120.6887 117.904 124.8819 117.2071 109.3103 109.2592 110.8057 109.2645 109.0799 109.0994 109.4407 110.2307 110.301 108.6432 109.8801 108.317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 2 2 3 3 4 4 1 20 4 4 27 27 28 28 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 5 5 5 15 15 15 5 5 5 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 5 5 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 20 5 20 5 20 8 9 8 9 8 9 13 13 14 15 11 12 11 12 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 21 22 23 21 22 23 24 25 26 24 25 26 -171.2869 -21.9012 55.296 -155.3184 -58.5371 90.8485 -155.4532 24.5329 -24.5252 155.4609 90.0046 -90.0093 178.8703 29.1946 -178.3044 0.7085 -179.955 0.0725 -0.0778 179.9496 179.9965 -0.3456 0.0108 179.6687 -179.9886 0.5205 -0.0029 -179.4938 -0.0104 179.9147 -179.6786 0.2465 -0.0053 -179.8976 179.5013 -0.391 -179.9701 0.1059 0.0024 -179.9216 179.978 -0.1312 0.0055 179.8963 -120.3868 120.0918 -0.1431 60.5238 -58.9976 -179.2325 -70.734 169.8356 50.2678 108.2851 -11.1453 -130.7131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 168 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6584 LenP2D= 21365. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.35D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00376 0.00569 0.00659 0.00696 0.01159 0.01554 0.01558 0.01716 0.01968 0.01994 0.02156 0.02164 0.02165 0.02187 0.02235 0.02264 0.02335 0.06098 0.07066 0.07240 0.07257 0.07443 0.09183 0.09692 0.11645 0.13667 0.15131 0.15772 0.15941 0.15994 0.16000 0.16000 0.16004 0.16014 0.16069 0.16184 0.16453 0.16850 0.17127 0.18328 0.19224 0.22008 0.23092 0.23615 0.24693 0.24905 0.25002 0.25222 0.25927 0.26336 0.30063 0.31782 0.32808 0.34311 0.34413 0.34434 0.34442 0.34490 0.34561 0.35156 0.35171 0.35327 0.35370 0.42490 0.42941 0.43438 0.44051 0.45695 0.45755 0.46061 0.46494 0.48112 0.48315 0.56440 0.59967 0.70405 0.90273 RFO step: Lambda=-2.20651085D-08. 1 2 3 0.00119093 0.00000141 0.00000000 0.00000125 0.00000003 0.00000003 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 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 3.08251 3.05510 3.63654 3.52411 2.61515 1.97027 2.49231 2.62574 1.92008 1.92008 2.66053 2.65968 2.65438 2.06708 2.65500 2.06957 2.70137 2.70117 2.07127 2.07137 2.85351 2.86925 2.09307 2.09313 2.08125 2.09860 2.08118 2.09368 2.14968 1.76405 1.90261 1.86195 1.89144 1.87424 1.95968 1.83059 2.09144 2.08064 2.11133 2.11056 2.06095 2.07330 2.06656 2.14316 2.06700 2.09811 2.11796 2.06870 2.09682 2.11721 2.10148 2.10149 2.08020 2.10452 2.08964 2.08903 2.10276 2.09025 2.09014 2.04959 2.14565 2.08763 1.93428 1.93722 1.92470 1.86637 1.89881 1.90102 1.95080 1.94249 1.92666 1.87695 1.86526 1.89895 -2.69543 -0.39693 1.32167 -2.66302 -0.70316 1.59533 -2.87352 0.24900 -0.49292 2.62961 1.51236 -1.64830 2.92038 0.76126 3.09186 -0.02263 3.12387 -0.01119 0.01121 -3.12386 3.12341 -0.00225 0.00177 -3.12390 -3.12144 -0.01171 0.00027 3.11001 0.00121 -3.13917 3.12668 -0.01370 -0.00528 3.12754 -3.11462 0.01819 -3.14122 -0.00084 -0.00607 3.13431 -3.13989 0.01048 0.00815 -3.12467 -2.08077 2.13122 0.02287 1.03466 -1.03654 3.13830 -1.16191 3.02223 0.91167 2.00736 -0.09169 -2.20225 0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00032 0.00042 0.00013 -0.00005 -0.00005 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 0.00005 -0.00001 0.00005 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00007 0.00016 -0.00001 -0.00008 -0.00015 0.00003 -0.00021 0.00016 -0.00011 -0.00014 -0.00004 -0.00003 0.00007 -0.00009 -0.00003 0.00012 -0.00006 0.00004 0.00003 -0.00007 0.00010 -0.00003 -0.00002 -0.00004 0.00005 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00004 -0.00001 0.00006 0.00001 0.00003 -0.00004 0.00000 -0.00003 -0.00005 0.00011 0.00001 0.00016 -0.00001 0.00003 -0.00014 0.00022 0.00005 0.00047 0.00035 0.00043 0.00031 0.00028 0.00016 0.00077 0.00084 0.00014 -0.00008 0.00002 0.00000 -0.00002 -0.00004 -0.00012 -0.00016 0.00001 -0.00003 0.00010 0.00014 -0.00003 0.00001 -0.00001 -0.00003 0.00004 0.00001 0.00004 0.00007 0.00000 0.00003 0.00000 0.00003 0.00002 0.00005 -0.00002 -0.00005 -0.00004 -0.00007 0.00037 0.00035 0.00034 0.00058 0.00056 0.00055 -0.00226 -0.00217 -0.00217 -0.00248 -0.00239 -0.00238 0.00000 -0.00001 -0.00020 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 -0.00001 0.00007 0.00003 0.00002 -0.00006 0.00006 0.00000 0.00004 0.00015 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00012 0.00021 0.00018 0.00027 0.00017 0.00026 0.00025 0.00022 0.00025 0.00022 0.00026 0.00023 0.00002 -0.00007 -0.00010 0.00009 -0.00006 0.00000 -0.00001 0.00005 -0.00007 -0.00001 -0.00004 0.00002 0.00008 -0.00001 0.00005 -0.00004 0.00002 0.00005 -0.00004 -0.00001 -0.00004 -0.00007 0.00004 0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00004 -0.00001 0.00003 0.00005 0.00011 0.00012 0.00013 -0.00007 -0.00007 -0.00005 -0.00065 -0.00061 -0.00062 -0.00046 -0.00042 -0.00043 0.00014 -0.00003 -0.00051 0.00037 0.00013 -0.00006 -0.00006 0.00007 -0.00001 -0.00001 -0.00006 -0.00008 0.00004 -0.00001 0.00006 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00015 0.00005 -0.00005 -0.00012 -0.00003 -0.00016 0.00015 -0.00006 0.00001 -0.00004 -0.00004 0.00009 -0.00010 -0.00001 0.00011 -0.00006 0.00003 0.00003 -0.00006 0.00012 -0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00004 -0.00003 -0.00005 0.00000 0.00005 0.00001 0.00002 -0.00006 -0.00001 -0.00004 -0.00006 0.00015 0.00003 0.00028 0.00020 0.00020 0.00013 0.00039 0.00031 0.00072 0.00057 0.00068 0.00053 0.00055 0.00040 0.00079 0.00077 0.00003 0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00019 -0.00017 -0.00003 -0.00001 0.00018 0.00013 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 -0.00001 0.00048 0.00047 0.00047 0.00050 0.00049 0.00050 -0.00291 -0.00278 -0.00279 -0.00294 -0.00281 -0.00281 3.08265 3.05507 3.63603 3.52448 2.61528 1.97020 2.49225 2.62582 1.92007 1.92007 2.66046 2.65960 2.65442 2.06707 2.65506 2.06956 2.70133 2.70113 2.07126 2.07136 2.85352 2.86927 2.09305 2.09311 2.08125 2.09858 2.08119 2.09366 2.14970 1.76419 1.90266 1.86191 1.89131 1.87420 1.95953 1.83074 2.09137 2.08065 2.11128 2.11052 2.06104 2.07320 2.06655 2.14327 2.06695 2.09814 2.11799 2.06864 2.09694 2.11715 2.10146 2.10146 2.08025 2.10450 2.08961 2.08907 2.10274 2.09023 2.09018 2.04962 2.14566 2.08759 1.93425 1.93717 1.92470 1.86642 1.89882 1.90104 1.95074 1.94248 1.92661 1.87688 1.86541 1.89899 -2.69515 -0.39673 1.32188 -2.66288 -0.70278 1.59564 -2.87280 0.24958 -0.49224 2.63014 1.51291 -1.64790 2.92117 0.76203 3.09189 -0.02262 3.12383 -0.01119 0.01117 -3.12385 3.12322 -0.00243 0.00174 -3.12391 -3.12126 -0.01158 0.00029 3.10998 0.00122 -3.13916 3.12668 -0.01370 -0.00528 3.12754 -3.11458 0.01824 -3.14117 -0.00079 -0.00607 3.13431 -3.13995 0.01042 0.00814 -3.12468 -2.08029 2.13169 0.02335 1.03516 -1.03605 3.13880 -1.16482 3.01944 0.90888 2.00442 -0.09450 -2.20506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.005284 0.001191 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.707893e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 2 3 4 7 5 20 13 10 27 28 8 9 11 16 12 17 11 12 18 19 14 15 21 22 23 24 25 26 1.6312 1.6167 1.9244 1.8649 1.3839 1.0426 1.3189 1.3895 1.0161 1.0161 1.4079 1.4074 1.4046 1.0939 1.405 1.0952 1.4295 1.4294 1.0961 1.0961 1.51 1.5183 1.1076 1.1076 1.1014 1.1105 1.1013 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 5 4 10 10 27 1 1 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 14 13 13 13 21 21 22 13 13 13 24 24 25 1 1 1 1 1 1 4 4 4 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 14 14 14 15 15 15 15 15 15 3 4 7 4 7 7 5 20 20 13 27 28 28 8 9 9 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 14 15 15 21 22 23 22 23 23 24 25 26 25 26 26 123.1677 101.0724 109.0115 106.6819 108.3713 107.3858 112.2816 104.8851 119.8304 119.2121 120.97 120.9264 118.0836 118.7911 118.4054 122.7939 118.4306 120.2129 121.3501 118.528 120.1387 121.3075 120.4057 120.4065 119.1868 120.5801 119.7273 119.6926 120.4792 119.7625 119.7563 117.4329 122.9369 119.6121 110.8261 110.9943 110.2771 106.9348 108.7936 108.9202 111.7725 111.2966 110.3892 107.5411 106.8715 108.802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 7 7 2 2 3 3 4 4 1 20 4 4 27 27 28 28 1 1 9 9 1 1 8 8 7 7 16 16 7 7 17 17 6 6 12 12 6 6 11 11 5 5 5 15 15 15 5 5 5 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 4 4 4 4 4 4 7 7 7 7 7 7 5 5 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 5 20 5 20 5 20 8 9 8 9 8 9 13 13 14 15 11 12 11 12 11 16 11 16 12 17 12 17 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 21 22 23 21 22 23 24 25 26 24 25 -154.4367 -22.7426 75.7263 -152.5795 -40.2884 91.4057 -164.6408 14.2669 -28.2421 150.6656 86.6517 -94.4406 167.3254 43.6169 177.1506 -1.2965 178.9848 -0.6413 0.642 -178.9841 178.9582 -0.1292 0.1011 -178.9862 -178.8456 -0.6708 0.0156 178.1904 0.0692 -179.8614 179.1457 -0.7849 -0.3023 179.1948 -178.4548 1.0422 -179.9786 -0.0479 -0.3479 179.5827 -179.9024 0.6005 0.467 -179.0301 -119.2194 122.1097 1.3105 59.2815 -59.3894 179.8114 -66.5723 173.1609 52.2349 115.0131 -5.2537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1801999999999 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450290 0.000000 1.450392 2.517549 0.000000 1.704999 2.577650 2.571797 0.000000 2.679654 3.880668 3.073286 1.451890 0.000000 5.946014 6.516614 6.540902 6.509317 6.343567 0.000000 1.768050 2.592163 2.610133 2.693287 3.101964 4.177963 0.000000 2.725879 3.826564 2.947886 3.467708 3.312867 3.705049 1.384010 0.000000 2.725516 2.922384 3.840826 3.467421 4.044147 3.705126 1.383924 2.416016 0.000000 4.535651 5.147479 5.170827 5.158689 5.098971 1.410363 2.767600 2.415853 2.416061 0.000000 4.024036 4.957820 4.324567 4.663777 4.381596 2.429362 2.396971 1.394887 2.789861 1.394760 0.000000 4.023729 4.298506 4.976245 4.663572 4.957686 2.429350 2.396811 2.789659 1.394899 1.394905 2.415974 0.000000 3.866722 4.907440 4.298442 2.335877 1.297189 7.132111 4.270988 4.464644 5.028339 5.995605 5.368956 5.846152 0.000000 5.080161 6.261480 5.290861 3.732784 2.405371 7.408594 5.202316 5.027628 6.002743 6.448862 5.706638 6.581977 1.507553 0.000000 4.506994 5.190143 5.158027 2.802506 2.488960 8.105945 5.140138 5.634095 5.655664 6.966943 6.546663 6.565311 1.508168 2.574169 0.000000 2.887981 4.185233 2.598249 3.543216 3.153526 4.569358 2.163576 1.085644 3.406984 3.392212 2.142105 3.875153 4.318371 4.739310 5.623424 0.000000 2.888192 2.573230 4.194157 3.542149 4.421361 4.568848 2.163860 3.407163 1.085511 3.392003 3.875197 2.141583 5.309773 6.454284 5.660332 4.316888 0.000000 4.873367 5.914374 4.935352 5.447078 4.942834 2.670364 3.379401 2.147490 3.876818 2.162154 1.087015 3.405705 5.858511 5.943716 7.155778 2.451853 4.962189 0.000000 4.873084 4.908209 5.931040 5.446805 5.833801 2.670166 3.379328 3.876672 2.147571 2.162244 3.405680 1.087070 6.623598 7.383953 7.186091 4.962201 2.451222 4.311751 0.000000 2.376371 2.751879 3.473135 1.026647 2.134461 6.815931 3.223985 4.182302 3.625273 5.511675 5.247181 4.814996 2.571286 4.053471 2.496233 4.427976 3.439430 6.105513 5.432888 0.000000 5.744905 6.902727 5.802219 4.350679 3.115540 8.471085 6.093984 5.928117 6.964953 7.494266 6.685883 7.620368 2.134942 1.093264 2.836944 5.517210 7.369010 6.877693 8.435620 4.662761 0.000000 5.720953 6.819228 6.118416 4.333038 3.113363 7.342520 5.624693 5.474363 6.220445 6.518091 5.950186 6.643124 2.134368 1.093367 2.824944 5.351667 6.648564 6.185047 7.336580 4.464757 1.783097 0.000000 5.003928 6.320849 5.026776 3.954867 2.506100 6.883469 4.928732 4.478565 5.846264 5.973341 5.076039 6.315693 2.153918 1.093439 3.502907 4.064382 6.460002 5.158186 7.197763 4.485575 1.781114 1.781413 0.000000 4.552377 5.051668 5.468190 2.925153 2.881660 7.700372 4.980368 5.621272 5.229467 6.614087 6.412025 6.071556 2.137219 3.207579 1.093374 5.817947 5.121763 7.114312 6.559430 2.315030 3.690391 3.170317 4.076485 0.000000 5.565251 6.277507 6.120141 3.865874 3.352925 8.878572 6.149132 6.530379 6.665216 7.815085 7.371514 7.491315 2.147355 2.604722 1.093576 6.457024 6.696885 7.893076 8.091726 3.585991 2.553217 2.668588 3.674395 1.776467 0.000000 4.314417 4.840027 4.888179 2.681115 2.775261 8.680510 5.300534 5.925638 5.877280 7.449367 6.992157 6.951286 2.147970 3.358834 1.093219 5.858095 5.769173 7.653266 7.586476 2.352594 3.439616 3.812012 4.196223 1.789839 1.772703 0.000000 6.511142 6.908134 7.243954 7.053975 7.002333 1.011281 4.765124 4.517778 4.022462 2.106997 3.342619 2.634846 7.738841 8.079957 8.583915 5.455025 4.710885 3.677441 2.443760 7.237591 9.161182 7.931083 7.643804 8.066185 9.357947 9.165127 0.000000 6.511543 7.221439 6.934392 7.054312 6.718348 1.011334 4.765438 4.022725 4.518086 2.107133 2.635144 3.342762 7.484232 7.582352 8.573772 4.711868 5.454778 2.444287 3.677323 7.452373 8.616306 7.521930 6.942261 8.255098 9.288908 9.187839 1.751003 0.000000 0.7130421 0.3601191 0.2857366 -14.01683 -9.96107 -9.95210 -9.91908 -9.91854 -9.91467 -9.90961 -9.90898 -9.90757 -9.89805 -7.92245 -5.94237 -5.94007 -5.93733 -1.08133 -0.95745 -0.91659 -0.85218 -0.80056 -0.78599 -0.70692 -0.69501 -0.68686 -0.65185 -0.61268 -0.57740 -0.55683 -0.53013 -0.51472 -0.48727 -0.48320 -0.44976 -0.44016 -0.41708 -0.41555 -0.40814 -0.39857 -0.38939 -0.38246 -0.36929 -0.36334 -0.36176 -0.35925 -0.33356 -0.32634 -0.32017 -0.29168 -0.28007 -0.25698 -0.25121 -0.24654 -0.24180 -0.23500 -0.20892 -0.18823 -0.04633 -0.04118 -0.03323 -0.00183 0.04337 0.05268 0.06198 0.06784 0.08671 0.09299 0.09960 0.11205 0.11541 0.12156 0.12316 0.14241 0.14321 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.32191 -18.74483 -18.73880 -14.04091 -14.03802 -14.01683 -9.96107 -9.95210 -9.91908 -9.91854 -9.91467 -9.90961 -9.90898 -9.90757 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-0.03566 -0.07388 -0.03946 0.02670 0.03085 -0.09842 0.11719 -0.24424 0.00329 0.07701 0.11611 -0.02736 -0.02498 -0.35626 -0.56078 0.12254 -0.37222 -0.45313 0.07150 -0.10190 -0.09336 0.11031 0.23509 -0.22084 -0.09359 -0.09045 0.03466 0.05150 0.10743 0.00594 0.43013 0.06233 0.14576 0.31729 0.21866 0.04059 0.33249 -1.46265 -1.72273 0.93145 -0.61872 0.19340 0.46859 -0.05704 -1.20795 -0.06886 -0.68733 -0.12178 -0.33096 -0.35703 -0.02060 -0.71202 -0.50067 -0.38685 0.00582 0.13818 -0.00709 0.20438 0.18966 0.01829 0.28923 0.26210 -0.01894 0.11090 0.11061 0.57379 0.12535 -0.20232 -0.21470 -0.07800 -0.00778 -0.00316 -0.01202 -0.06831 -0.01422 0.00466 0.04449 0.01375 0.00094 0.00185 0.01691 -0.00628 0.00772 -0.00696 -0.02457 0.01260 0.00022 0.01873 -0.01411 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74090 1.22758 0.97489 1.00640 1.15263 0.39211 1.79882 1.79973 1.80048 0.20854 0.20822 0.20710 0.73935 0.74413 0.75919 0.44852 0.39572 0.21834 1.13254 0.85904 0.95811 1.01776 1.22105 1.06526 1.12407 0.45269 0.34276 0.38936 1.13255 0.85902 0.96058 1.01738 1.23354 1.21724 0.95406 0.44296 0.44674 0.26603 1.15931 0.83103 0.81531 0.85419 1.10868 0.96447 0.98365 0.40352 0.26742 0.26163 1.16000 0.83003 0.90855 0.77124 1.00274 0.81467 1.02082 0.22273 -0.00391 0.23747 1.15903 0.83142 0.81034 0.75924 1.04088 1.09636 1.01596 0.32573 0.39821 0.26233 1.17419 0.81394 0.74272 0.52146 0.85622 0.88632 0.94184 0.05572 0.11124 0.04793 1.17436 0.81401 0.75760 0.51382 0.87596 0.82239 0.92944 0.07619 0.05764 0.16686 1.17435 0.81402 0.75360 0.52119 0.86488 0.84866 0.91984 0.05189 0.15234 0.13536 1.17443 0.81406 0.77429 0.28535 0.81584 0.81641 0.93824 0.00579 0.03542 -0.19682 1.17427 0.81412 0.74534 0.52949 0.88316 0.87240 0.90414 0.14694 0.23410 0.11269 1.17427 0.81413 0.74546 0.52394 0.89119 0.85930 0.90905 0.19056 0.16258 0.12995 1.17443 0.81424 0.77333 0.30715 0.81878 0.87923 0.85003 0.10869 -0.02942 0.10961 1.17418 0.81430 0.72941 0.70091 0.94183 0.87763 0.92612 0.23455 0.14937 0.20647 1.17415 0.81432 0.72676 0.69979 0.91245 0.94861 0.89678 0.20491 0.24457 0.16031 0.51259 0.20418 0.51482 0.21195 0.51820 0.24799 0.51833 0.24891 0.48679 0.18370 0.51184 0.25472 0.51199 0.26076 0.51012 0.23469 0.51096 0.25497 0.51212 0.23963 0.50812 0.22904 0.49725 0.19625 0.49701 0.19511 -1.7444 -7.4857 -3.5109 8.4502 -69.2709 -106.3572 -93.2923 2.0642 -4.3610 -4.8868 20.3692 -16.7170 -3.6522 2.0642 -4.3610 -4.8868 -64.5600 -85.8860 -12.3767 -27.7975 -77.9821 -30.5129 -27.0779 -24.9320 6.4126 0.7721 -2811.6409 -1569.0062 -540.3463 166.2195 62.5697 2.0982 9.6399 13.3126 -30.0900 -663.2139 -586.0611 -351.4152 -9.4371 -18.9963 7.4539 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 0 214.1801999999999 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631196 0.000000 1.616687 2.856569 0.000000 1.924374 2.751312 2.846582 0.000000 2.763661 3.941017 3.398053 1.383880 0.000000 6.056378 6.758677 6.738570 6.898707 6.500643 0.000000 1.864879 2.849645 2.826996 3.053791 3.219973 4.191666 0.000000 2.826472 4.125781 3.139846 3.788392 3.491254 3.728832 1.407891 0.000000 2.820611 3.099896 4.057591 3.863385 4.138364 3.728256 1.407440 2.471741 0.000000 4.666921 5.416206 5.395730 5.568746 5.271651 1.389484 2.802183 2.461610 2.460568 0.000000 4.133177 5.250190 4.513876 5.014526 4.566517 2.446370 2.416233 1.404637 2.839405 1.429503 0.000000 4.130121 4.491777 5.193131 5.072991 5.079248 2.446289 2.417352 2.841431 1.404967 1.429398 2.465675 0.000000 4.012205 4.993700 4.671866 2.331538 1.318874 7.221567 4.383615 4.603564 5.114697 6.110200 5.496188 5.932159 0.000000 5.145738 6.310728 5.604644 3.704667 2.419624 7.265527 5.153272 4.992633 5.912163 6.339794 5.630623 6.460435 1.510011 0.000000 4.714338 5.280475 5.538067 2.820734 2.494466 8.334953 5.363587 5.859057 5.884825 7.216504 6.777919 6.802480 1.518340 2.617492 0.000000 2.938432 4.456392 2.719993 3.760396 3.348270 4.625994 2.174534 1.093854 3.454206 3.461441 2.183635 3.934902 4.483696 4.780350 5.829127 0.000000 2.927751 2.610919 4.356602 3.897526 4.466593 4.626700 2.174426 3.454863 1.095170 3.461587 3.933991 2.184586 5.378684 6.371238 5.884334 4.343457 0.000000 4.994617 6.231374 5.121547 5.783341 5.162449 2.686987 3.413490 2.168235 3.935463 2.190228 1.096069 3.459252 6.011571 5.900914 7.394713 2.517337 5.030011 0.000000 4.989366 5.072400 6.155039 5.875021 5.953926 2.688053 3.414456 3.937488 2.168953 2.190867 3.459709 1.096120 6.710158 7.257328 7.439605 5.030901 2.518280 4.366596 0.000000 2.412691 2.622997 3.638651 1.042619 2.106570 7.139803 3.439473 4.409369 3.889701 5.839737 5.524816 5.122540 2.668087 4.136990 2.666421 4.579497 3.666471 6.389104 5.767609 0.000000 5.883776 7.053270 6.156797 4.338919 3.151551 8.305843 6.094950 5.894593 6.937066 7.384653 6.588499 7.535653 2.167066 1.107604 2.908964 5.537507 7.369092 6.780256 8.351744 4.801990 0.000000 5.804722 6.845858 6.458653 4.378235 3.170018 7.205659 5.590933 5.472233 6.128055 6.416466 5.903684 6.517396 2.169207 1.107637 2.912366 5.437112 6.562987 6.178968 7.195424 4.611544 1.779988 0.000000 4.975204 6.322904 5.259190 3.886339 2.503218 6.607462 4.751123 4.315932 5.623856 5.724606 4.866670 6.056387 2.155413 1.101350 3.537948 4.012597 6.249011 4.998309 6.932925 4.499448 1.796034 1.797481 0.000000 4.683992 4.972238 5.781885 2.939344 2.896471 8.073001 5.221166 5.914687 5.483157 6.978842 6.756607 6.385634 2.188494 3.330921 1.110531 6.081480 5.334328 7.485749 6.890341 2.414109 3.831106 3.372578 4.184103 0.000000 5.785818 6.379014 6.542684 3.896451 3.388065 9.012129 6.334498 6.718338 6.831490 7.980878 7.541938 7.645085 2.175523 2.681958 1.101314 6.655940 6.865763 8.075084 8.250818 3.760835 2.681547 2.746746 3.754004 1.784208 0.000000 4.623548 5.077356 5.294317 2.720627 2.787044 9.002115 5.635524 6.210859 6.254789 7.797601 7.284243 7.323707 2.169104 3.381799 1.107929 6.079492 6.166300 7.926064 7.994286 2.589162 3.477175 3.885780 4.209110 1.781844 1.796364 0.000000 6.635924 7.139163 7.457112 7.472877 7.160495 1.016065 4.794540 4.557446 4.057096 2.101441 3.372621 2.660515 7.832145 7.933931 8.832268 5.521586 4.788420 3.700495 2.468324 7.591122 9.002319 7.781641 7.362374 8.456986 9.500932 9.524714 0.000000 6.636665 7.495385 7.137212 7.444349 6.911552 1.016065 4.793554 4.056328 4.556117 2.101002 2.659852 3.372260 7.603504 7.473241 8.818402 4.786372 5.521642 2.466390 3.701459 7.787391 8.460453 7.427006 6.709243 8.657815 9.442009 9.502757 1.742638 0.000000 0.6564152 0.3421886 0.2695886 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 36399 LenC2= 6535 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1061.74827611893 -1061.65979744247 0.088478676462 -1062.11021857099 -0.450421128519 -1062.19845041482 -0.088231843838 -1062.31120081260 -0.112750397777 -1062.32437912344 -0.013178310841 -1062.32571612032 -0.001336996875 -1062.32602177946 -0.000305659141 -1062.32603971258 -0.000017933121 -1062.32604206097 -0.000002348385 -1062.32595875035 0.000083310620 -1062.32595903394 -0.000000283591 -1062.32595896795 0.000000065984 -1062.32595922666 -0.000000258709 -1062.32595924040 -0.000000013735 -1062.32595924151 -0.000000001111 -1062.32595924161 -0.000000000105 -1062.32595924158 0.000000000032 -1062.32595924161 -0.000000000024 -1062.32595924 19 1.059855531138e+03 -4.783120194789e+03 1.517350553386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 983040000 MDV= 838068909 LenX= 838068909 LenY= 838034612 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.86306111e-01 -2.94511464e+00 -1.38130049e+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 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.027613858 -0.116811702 -0.022011998 -0.011826439 0.133403520 -0.120963021 0.034574693 0.031162445 0.166450023 0.050271435 -0.048417120 -0.012716443 -0.020162781 0.032442680 0.000544551 0.013534782 0.009908311 0.000938442 -0.014383102 -0.009799994 0.001369910 -0.003405304 -0.011614830 0.014798075 -0.008580839 -0.001059957 -0.015974838 -0.034421417 -0.025988938 -0.002763593 0.009032949 -0.000591746 0.015971241 0.003289591 0.010048139 -0.015570259 0.010998870 -0.010073212 -0.003838707 -0.005536908 0.008558054 0.001766008 -0.000075193 -0.003574292 0.006560831 0.004941122 0.003378190 0.003409603 0.002899482 0.006447050 -0.002578376 -0.002326320 -0.003820673 0.003964902 -0.004008183 -0.000606430 -0.004484070 -0.000847089 0.006865415 -0.001274230 0.007788460 -0.003598437 0.002449486 0.000986989 -0.008099125 -0.003974882 -0.003231327 -0.000699340 0.003968141 -0.001512934 0.001438388 -0.011065164 0.003370185 -0.003317946 -0.002559850 0.002266147 0.008554122 -0.001998698 -0.003401477 -0.001446612 -0.001946003 -0.002621534 -0.002685959 0.001528919 0.166450023 0.032505139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1062.39696482522 -1062.39697581811 -0.000010992889 -1062.39697519978 0.000000618331 -1062.39697588656 -0.000000686777 -1062.39697590144 -0.000000014883 -1062.39697590890 -0.000000007463 -1062.39697590986 -0.000000000960 -1062.39697590996 -0.000000000099 -1062.39697590995 0.000000000015 -1062.39697591 9 1.058179805223e+03 -4.698285238906e+03 1.476311865861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 983040000 MDV= 838068909 LenX= 838068909 LenY= 838034612 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.287866 -18.756965 -18.756181 -14.050142 -14.033651 -14.032285 -9.977498 -9.951487 -9.946071 -9.932239 -9.930455 -9.923842 -9.922619 -9.907719 -9.897882 -7.879191 -5.899106 -5.896894 -5.896707 -0.968664 -0.919300 -0.873235 -0.865899 -0.790899 -0.761563 -0.700708 -0.699895 -0.668811 -0.643083 -0.617788 -0.581920 -0.552826 -0.529970 -0.500160 -0.496322 -0.473584 -0.444511 -0.433727 -0.417070 -0.412533 -0.404813 -0.397411 -0.389835 -0.381752 -0.367748 -0.363651 -0.358101 -0.357050 -0.330555 -0.326429 -0.325374 -0.299872 -0.256235 -0.247300 -0.240613 -0.234910 -0.230888 -0.224855 -0.201233 -0.193840 -0.085921 -0.062415 -0.055855 -0.036046 -0.010935 0.015055 0.031166 0.042470 0.062059 0.086232 0.088982 0.094705 0.097924 0.114957 0.120992 0.141899 0.142926 0.143619 0.153054 0.155108 0.157334 0.164715 0.169911 0.197198 0.203218 0.205382 0.217206 0.234209 0.243949 0.261017 0.271562 0.276565 0.291494 0.297435 0.308940 0.318867 0.325282 0.330658 0.332932 0.350077 0.359871 0.367096 0.373177 0.379727 0.381809 0.394960 0.398627 0.411392 0.417296 0.423565 0.429717 0.452437 0.458324 0.469989 0.481903 0.487816 0.497959 0.513244 0.520449 0.581659 0.597285 0.607298 0.610829 0.617731 0.626732 0.642131 0.654933 0.677350 0.684747 0.705776 0.711337 0.758549 0.764388 0.776193 0.792071 0.820202 0.845242 0.852878 0.878581 0.884731 0.901383 0.908237 0.940586 0.950609 0.959802 0.982071 1.005880 1.020868 1.027911 1.039063 1.070547 1.103036 1.108275 1.121807 1.151058 1.181263 1.201992 1.255446 1.291942 1.323996 1.376859 1.412472 1.432624 1.461107 1.554070 5.084261 5.097916 5.133707 7.387570 22.260324 22.414655 22.516656 22.555787 22.606095 22.611161 22.630349 22.688188 22.756472 31.406067 31.469091 31.497314 41.441154 41.456301 191.628335 121.098150 29.118618 29.119024 22.047708 22.046746 22.046841 15.958111 15.958078 15.953359 15.954907 15.954978 15.955156 15.955089 15.955988 15.956008 18.406894 17.468665 17.476157 17.476123 2.505737 2.132774 2.849677 1.851899 1.622724 1.891325 1.899869 1.623750 1.682679 1.470861 2.271115 1.416667 1.925739 1.629160 1.236969 1.390200 1.722080 1.439760 2.013732 1.558178 1.311208 1.000390 1.241835 1.280818 2.418531 1.634703 1.178121 0.996596 1.255266 1.191819 1.412816 1.481238 1.300822 2.088737 1.220300 2.107570 2.207220 2.331156 2.033055 1.665563 1.690641 3.010195 2.422346 1.396890 1.891630 2.480373 2.684389 2.785024 1.446892 1.426251 1.199175 1.800563 1.247423 1.353672 1.150361 1.031513 1.189453 1.305552 1.139601 1.078954 1.866761 1.371985 1.414681 1.640687 1.144073 1.251501 1.081278 1.221883 1.255493 1.349100 1.217375 1.220098 1.397424 1.287898 1.327215 1.476156 1.427617 1.682999 1.764408 2.017318 1.793416 1.576103 2.271936 1.385444 2.117066 1.971123 2.129852 1.984916 1.894081 2.063832 2.195942 2.069540 2.041896 2.531795 1.806525 2.596258 2.246806 2.229645 2.460655 2.867933 2.595061 2.724238 2.516911 2.570710 2.607762 2.271173 2.169541 2.480695 2.236873 2.327827 2.600393 2.272186 2.568826 2.600792 2.650848 2.486256 2.719805 2.594832 2.822680 2.914301 3.104394 2.927304 2.908517 2.958490 2.790898 2.861265 2.841289 3.249717 2.906259 2.859627 2.792360 2.724632 2.655576 2.633310 2.742362 2.935580 2.535364 2.762970 2.582586 3.301402 3.209880 3.424766 3.625454 4.763252 3.220950 4.703681 13.872920 13.812071 13.881700 29.743989 57.409354 57.418669 57.409274 57.406623 57.394308 57.393529 57.377635 57.397533 57.383113 80.088635 80.070977 80.053332 105.855733 105.853096 495.384807 1.058179805223D+03 PT3278.100S Mon Jan 8 14:32:15 2018 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H 1.177335 -0.562617 -0.530119 -0.649202 0.035643 -0.699509 -0.151573 -0.188263 -0.236131 0.536990 -0.416629 -0.400423 0.193939 -0.754771 -0.782646 0.283233 0.273225 0.233809 0.232760 0.329508 0.233441 0.227257 0.255197 0.234068 0.248256 0.262842 0.306499 0.307883 0.00000 -14.03228 -9.97750 -9.95149 -9.94607 -9.93224 -9.93046 -9.92384 -9.92262 -9.90772 -9.89788 -7.87919 -5.89911 -5.89689 -5.89671 -0.96866 -0.91930 -0.87324 -0.86590 -0.79090 -0.76156 -0.70071 -0.69989 -0.66881 -0.64308 -0.61779 -0.58192 -0.55283 -0.52997 -0.50016 -0.49632 -0.47358 -0.44451 -0.43373 -0.41707 -0.41253 -0.40481 -0.39741 -0.38983 -0.38175 -0.36775 -0.36365 -0.35810 -0.35705 -0.33056 -0.32643 -0.32537 -0.29987 -0.25624 -0.24730 -0.24061 -0.23491 -0.23089 -0.22486 -0.20123 -0.19384 -0.08592 -0.06242 -0.05586 -0.03605 -0.01093 0.01505 0.03117 0.04247 0.06206 0.08623 0.08898 0.09471 0.09792 0.11496 0.12099 0.14190 0.14293 0.14362 0.15305 0.15511 0.15733 0.16471 0.16991 0.19720 0.20322 0.20538 0.21721 0.23421 0.24395 0.26102 0.27156 0.27657 0.29149 0.29743 0.30894 0.31887 0.32528 0.33066 0.33293 0.35008 0.35987 0.36710 0.37318 0.37973 0.38181 0.39496 0.39863 0.41139 0.41730 0.42356 0.42972 0.45244 0.45832 0.46999 0.48190 0.48782 0.49796 0.51324 0.52045 0.58166 0.59728 0.60730 0.61083 0.61773 0.62673 0.64213 0.65493 0.67735 0.68475 0.70578 0.71134 0.75855 0.76439 0.77619 0.79207 0.82020 0.84524 0.85288 0.87858 0.88473 0.90138 0.90824 0.94059 0.95061 0.95980 0.98207 1.00588 1.02087 1.02791 1.03906 1.07055 1.10304 1.10827 1.12181 1.15106 1.18126 1.20199 1.25545 1.29194 1.32400 1.37686 1.41247 1.43262 1.46111 1.55407 5.08426 5.09792 5.13371 7.38757 22.26032 22.41466 22.51666 22.55579 22.60610 22.61116 22.63035 22.68819 22.75647 31.40607 31.46909 31.49731 41.44115 41.45630 191.62834 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 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6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74106 1.22734 0.97816 1.00477 1.14614 0.58429 1.79657 1.79745 1.79649 0.20991 0.20916 0.20778 0.68797 0.70354 0.70776 0.49999 0.44754 0.25931 1.13286 0.85890 0.97927 1.01201 1.23009 1.06526 0.96705 0.51007 0.41656 0.38328 1.13288 0.85888 0.98237 1.01612 1.23466 1.19041 0.83422 0.48823 0.47663 0.29359 1.15969 0.83062 0.85466 0.88807 0.97793 0.95024 0.99738 0.39357 0.20155 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0.27000 0.50714 0.24214 0.50472 0.26595 0.50942 0.24800 0.50239 0.23646 0.49409 0.19206 0.49399 0.19133 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.994776 -0.555364 -0.507979 -0.480299 -0.007951 -0.687376 -0.119754 -0.180669 -0.228786 0.512325 -0.399474 -0.386132 0.193737 -0.752261 -0.778130 0.281745 0.281577 0.230068 0.229767 0.294637 0.230115 0.223100 0.250723 0.229338 0.242581 0.261147 0.313853 0.314684 0.00000 -1.34409761e+00 -3.27659150e+00 -1.17787440e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4164 -8.3283 -2.9939 9.4866 -67.5657 -108.3531 -94.2986 3.1658 -4.3411 -4.7877 22.5068 -18.2806 -4.2261 3.1658 -4.3411 -4.7877 -90.0838 -102.9283 -7.2645 -37.4472 -90.8214 -31.8367 -28.6929 -31.5374 7.2640 1.4825 -2893.1239 -1717.7531 -572.1645 179.0756 80.9233 -35.3630 6.2494 44.6383 -31.7242 -691.8368 -609.5032 -392.7547 -11.4693 -7.6746 -0.3770 0 -1062.3969759 9.338E-9 1.869E-5 16.7332406,-13.5912037,-3.142037,2.353705,-3.2275099,-3.5595217 C01 [X(C9H13N3O2S1)] -1.3440976 -3.2765915 -1.1778744 @ 0.000063184 -0.000011199 0.000012892 -0.000005269 0.000029837 -0.000018914 -0.000000556 -0.000008291 0.000001432 -0.000024401 0.000003581 0.000019352 0.000023052 0.000017096 -0.000040229 -0.000030701 -0.000022527 -0.000000739 -0.000057092 -0.000053159 -0.000006928 0.000023197 0.000023174 0.000002836 0.000044938 0.000020237 0.000021219 0.000039749 0.000028357 0.000005283 -0.000025586 -0.000014007 -0.000011379 -0.000027427 -0.000020762 0.000007942 -0.000041191 -0.000000821 0.000025933 0.000011210 -0.000011744 -0.000006063 0.000012094 0.000013275 -0.000019445 0.000000582 -0.000002413 -0.000002146 -0.000010857 -0.000004948 -0.000000444 0.000005397 0.000001570 0.000000852 0.000002657 0.000003692 0.000003330 -0.000003678 -0.000003638 0.000011248 -0.000003209 0.000002138 -0.000004386 -0.000001774 0.000007104 -0.000003543 0.000000372 -0.000000899 -0.000003571 -0.000003509 -0.000006179 0.000001627 -0.000000101 0.000002453 -0.000002800 -0.000004085 -0.000002879 0.000001402 0.000005577 0.000006680 0.000001876 0.000007426 0.000004272 0.000003362 214.1801999999999 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226972 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1801999999999 0 1 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11130.inp" -scrdir="/scratch/" chk=000226972-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 000226972 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 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000093 0.000032 0.041996 0.018489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.377226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.3966126569 184 424 184 60 60 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 28 28 28 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 0 214.1801999999999 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.631196 0.000000 1.616687 2.856570 0.000000 1.924374 2.751312 2.846582 0.000000 2.763661 3.941018 3.398053 1.383880 0.000000 6.056379 6.758677 6.738570 6.898706 6.500644 0.000000 1.864880 2.849645 2.826996 3.053791 3.219974 4.191666 0.000000 2.826472 4.125781 3.139845 3.788392 3.491254 3.728833 1.407891 0.000000 2.820611 3.099896 4.057590 3.863384 4.138364 3.728256 1.407439 2.471741 0.000000 4.666921 5.416206 5.395729 5.568746 5.271651 1.389484 2.802182 2.461610 2.460568 0.000000 4.133178 5.250190 4.513875 5.014526 4.566517 2.446370 2.416232 1.404637 2.839404 1.429503 0.000000 4.130122 4.491778 5.193131 5.072991 5.079248 2.446288 2.417351 2.841431 1.404967 1.429398 2.465674 0.000000 4.012205 4.993700 4.671866 2.331538 1.318873 7.221567 4.383615 4.603563 5.114696 6.110199 5.496188 5.932158 0.000000 5.145738 6.310728 5.604644 3.704666 2.419624 7.265527 5.153272 4.992633 5.912163 6.339794 5.630623 6.460435 1.510011 0.000000 4.714338 5.280475 5.538067 2.820734 2.494465 8.334952 5.363586 5.859056 5.884825 7.216503 6.777919 6.802480 1.518339 2.617491 0.000000 2.938432 4.456393 2.719992 3.760395 3.348270 4.625994 2.174534 1.093853 3.454206 3.461441 2.183635 3.934901 4.483696 4.780350 5.829127 0.000000 2.927750 2.610919 4.356601 3.897526 4.466593 4.626700 2.174425 3.454862 1.095170 3.461587 3.933991 2.184587 5.378684 6.371238 5.884334 4.343457 0.000000 4.994617 6.231375 5.121547 5.783341 5.162450 2.686988 3.413490 2.168235 3.935463 2.190228 1.096070 3.459252 6.011571 5.900915 7.394713 2.517337 5.030011 0.000000 4.989366 5.072401 6.155039 5.875021 5.953926 2.688053 3.414456 3.937489 2.168954 2.190867 3.459709 1.096121 6.710158 7.257328 7.439605 5.030901 2.518281 4.366597 0.000000 2.412691 2.622997 3.638651 1.042620 2.106570 7.139803 3.439473 4.409369 3.889700 5.839737 5.524816 5.122540 2.668087 4.136990 2.666421 4.579497 3.666470 6.389104 5.767609 0.000000 5.883776 7.053270 6.156797 4.338919 3.151551 8.305843 6.094950 5.894593 6.937066 7.384653 6.588499 7.535653 2.167066 1.107604 2.908964 5.537507 7.369091 6.780256 8.351744 4.801990 0.000000 5.804722 6.845859 6.458653 4.378235 3.170018 7.205659 5.590933 5.472233 6.128055 6.416465 5.903684 6.517396 2.169207 1.107637 2.912366 5.437112 6.562987 6.178968 7.195424 4.611545 1.779988 0.000000 4.975205 6.322904 5.259190 3.886339 2.503218 6.607462 4.751124 4.315932 5.623856 5.724606 4.866671 6.056387 2.155413 1.101351 3.537948 4.012597 6.249011 4.998309 6.932926 4.499449 1.796034 1.797481 0.000000 4.683992 4.972238 5.781884 2.939344 2.896470 8.073001 5.221166 5.914686 5.483157 6.978842 6.756607 6.385635 2.188494 3.330920 1.110531 6.081480 5.334328 7.485750 6.890342 2.414110 3.831106 3.372579 4.184104 0.000000 5.785818 6.379014 6.542684 3.896451 3.388064 9.012129 6.334499 6.718338 6.831490 7.980878 7.541938 7.645086 2.175523 2.681957 1.101314 6.655940 6.865763 8.075084 8.250819 3.760836 2.681547 2.746746 3.754004 1.784208 0.000000 4.623548 5.077357 5.294318 2.720627 2.787044 9.002116 5.635524 6.210859 6.254789 7.797601 7.284243 7.323708 2.169105 3.381799 1.107929 6.079492 6.166300 7.926064 7.994287 2.589163 3.477176 3.885780 4.209111 1.781843 1.796364 0.000000 6.635924 7.139164 7.457112 7.472877 7.160495 1.016064 4.794540 4.557446 4.057096 2.101442 3.372621 2.660515 7.832145 7.933931 8.832268 5.521586 4.788421 3.700495 2.468324 7.591122 9.002319 7.781641 7.362374 8.456987 9.500932 9.524714 0.000000 6.636665 7.495385 7.137212 7.444349 6.911552 1.016065 4.793554 4.056328 4.556117 2.101003 2.659852 3.372260 7.603504 7.473241 8.818401 4.786372 5.521642 2.466390 3.701459 7.787391 8.460453 7.427005 6.709242 8.657816 9.442009 9.502758 1.742638 0.000000 C9H13N3O2S 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 0 214.1801999999999 AuxInfo=1/0/N:14,15,11,12,8,9,13,10,7,6,5,4,2,3,1/E:(1,2)(3,4)(5,6)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1/rA:28SO1O1NN2NC3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:s1;s1;s1;s4;;s1;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s8;s9;s11;s12;s4;s14;s14;s14;s15;s15;s15;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6564153 0.3421886 0.2695886 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= 7260 NPrTT= 36399 LenC2= 6535 LenP2D= 21023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.30D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1061.78101592927 -1061.28187447873 0.499141450540 -1061.88856506812 -0.606690589391 -1062.09294713272 -0.204382064603 -1062.30688722109 -0.213940088370 -1062.35901528130 -0.052128060210 -1062.38851787802 -0.029502596721 -1062.39599656256 -0.007478684537 -1062.39689086875 -0.000894306194 -1062.39699348932 -0.000102620571 -1062.39700186269 -0.000008373364 -1062.39700305349 -0.000001190806 -1062.39696219337 0.000040860124 -1062.39696229684 -0.000000103471 -1062.39696226042 0.000000036415 -1062.39696251452 -0.000000254095 -1062.39696255979 -0.000000045275 -1062.39696256206 -0.000000002266 -1062.39696256221 -0.000000000151 -1062.39696256227 -0.000000000058 -1062.39696256228 -0.000000000016 -1062.39696256 21 1.058179815992e+03 -4.698285211327e+03 1.476311820116e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.55D-15 1.15D-09 XBig12= 4.38D+02 1.09D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.55D-15 1.15D-09 XBig12= 2.11D+02 3.67D+00. 84 vectors produced by pass 2 Test12= 8.55D-15 1.15D-09 XBig12= 7.58D-01 1.72D-01. 84 vectors produced by pass 3 Test12= 8.55D-15 1.15D-09 XBig12= 3.33D-04 2.00D-03. 61 vectors produced by pass 4 Test12= 8.55D-15 1.15D-09 XBig12= 3.72D-08 2.70D-05. 8 vectors produced by pass 5 Test12= 8.55D-15 1.15D-09 XBig12= 5.75D-12 3.55D-07. 3 vectors produced by pass 6 Test12= 8.55D-15 1.15D-09 XBig12= 1.89D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.817 12.356 158.629 -2.475 8.484 132.450 340.879 40.973 327.753 -14.850 27.453 320.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375.500S Mon Jan 8 14:38:09 2018 -88.28787 -18.75697 -18.75619 -14.05014 -14.03366 -14.03228 -9.97750 -9.95148 -9.94607 -9.93224 -9.93046 -9.92384 -9.92262 -9.90772 -9.89788 -7.87919 -5.89911 -5.89690 -5.89671 -0.96867 -0.91930 -0.87324 -0.86590 -0.79089 -0.76156 -0.70071 -0.69990 -0.66881 -0.64308 -0.61779 -0.58192 -0.55283 -0.52997 -0.50015 -0.49632 -0.47359 -0.44451 -0.43373 -0.41707 -0.41254 -0.40481 -0.39741 -0.38983 -0.38175 -0.36775 -0.36365 -0.35810 -0.35705 -0.33055 -0.32643 -0.32538 -0.29987 -0.25624 -0.24730 -0.24062 -0.23491 -0.23089 -0.22486 -0.20123 -0.19384 -0.08592 -0.06242 -0.05586 -0.03604 -0.01093 0.01505 0.03116 0.04247 0.06206 0.08623 0.08898 0.09471 0.09793 0.11496 0.12099 0.14190 0.14292 0.14362 0.15305 0.15511 0.15733 0.16472 0.16991 0.19720 0.20321 0.20538 0.21720 0.23422 0.24394 0.26103 0.27156 0.27657 0.29149 0.29744 0.30894 0.31887 0.32527 0.33065 0.33293 0.35004 0.35987 0.36710 0.37318 0.37972 0.38179 0.39497 0.39861 0.41141 0.41731 0.42356 0.42972 0.45244 0.45833 0.46998 0.48191 0.48781 0.49796 0.51325 0.52045 0.58165 0.59729 0.60730 0.61083 0.61773 0.62673 0.64212 0.65493 0.67735 0.68477 0.70577 0.71135 0.75855 0.76439 0.77620 0.79207 0.82021 0.84523 0.85288 0.87859 0.88473 0.90140 0.90824 0.94059 0.95061 0.95981 0.98207 1.00590 1.02089 1.02791 1.03905 1.07055 1.10304 1.10828 1.12181 1.15106 1.18128 1.20200 1.25546 1.29195 1.32399 1.37688 1.41247 1.43263 1.46111 1.55405 5.08426 5.09791 5.13372 7.38757 22.26032 22.41466 22.51666 22.55579 22.60610 22.61116 22.63036 22.68819 22.75647 31.40607 31.46910 31.49731 41.44115 41.45629 191.62833 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 S O O N N N C C C C C C C C C H H H H H H H H H H H H H 0.994825 -0.555335 -0.507983 -0.480318 -0.007975 -0.687363 -0.119750 -0.180810 -0.228827 0.512300 -0.399496 -0.386062 0.193804 -0.752252 -0.778109 0.281802 0.281591 0.230076 0.229763 0.294637 0.230098 0.223095 0.250731 0.229326 0.242573 0.261134 0.313845 0.314678 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 S O O N N N C C C C C C C C C 0.994825 -0.555335 -0.507983 -0.185681 -0.007975 -0.058840 -0.119750 0.100992 0.052764 0.512300 -0.169420 -0.156298 0.193804 -0.048327 -0.045076 0.00000 1.49153982e+00 3.20084680e+00 -1.20794439e+00 2.01816603e+02 1.23560215e+01 1.58628712e+02 -2.47543878e+00 8.48383700e+00 1.32450039e+02 -9.5075 -4.9580 0.0013 0.0016 0.0023 8.9572 24.3636 33.5349 44.9052 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 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 24.0765 33.4580 44.7963 70.7445 95.7206 123.1588 136.8671 143.4668 173.4940 196.2995 221.2472 231.8221 275.8753 310.1251 329.7129 342.9208 372.3569 399.1588 408.7459 412.2498 417.9721 431.9853 449.7043 490.2314 517.3116 543.6860 600.6801 622.6866 712.0009 719.8271 802.6503 813.1648 816.1106 821.2989 831.2027 945.8070 949.6758 956.0616 960.9689 962.8422 976.9105 981.9777 1021.7731 1049.9386 1075.5571 1107.5367 1130.0347 1183.3436 1270.7197 1295.4004 1299.6047 1321.2077 1384.2837 1394.8114 1399.3336 1434.1868 1453.5488 1459.9973 1465.3990 1469.7317 1488.4978 1584.4521 1602.8950 1613.9938 1647.7632 2954.3249 2968.7840 3030.0869 3041.3446 3103.6066 3112.4712 3132.4679 3135.9242 3158.1017 3172.7905 3266.1887 3562.4513 3701.4093 3.9198 4.1101 2.8500 3.8132 5.3837 1.4167 3.7234 4.5556 1.3895 2.8178 6.1568 7.1595 5.7582 4.1772 4.8832 2.5596 2.8738 3.1641 1.0178 2.9382 2.6749 1.7490 6.7572 3.3014 2.7524 2.6613 7.0170 6.9100 2.9027 3.1775 5.8631 1.2735 6.6372 2.9848 1.9043 2.2445 1.6422 1.2921 1.5649 1.4124 3.6978 4.7332 1.4552 2.5196 1.6240 2.2756 1.1957 1.1159 1.7482 1.9320 1.3042 2.6035 1.2514 1.2509 5.4987 3.7723 1.0983 1.0482 1.0507 1.0691 2.9505 7.3810 6.6051 4.8122 1.2244 1.0415 1.0382 1.0935 1.0972 1.0975 1.0975 1.0887 1.0897 1.0961 1.0957 1.0745 1.0452 1.1040 0.0013 0.0027 0.0034 0.0112 0.0291 0.0127 0.0411 0.0552 0.0246 0.0640 0.1776 0.2267 0.2582 0.2367 0.3128 0.1773 0.2348 0.2970 0.1002 0.2942 0.2753 0.1923 0.8051 0.4675 0.4340 0.4635 1.4917 1.5786 0.8670 0.9700 2.2255 0.4961 2.6046 1.1862 0.7752 1.1830 0.8726 0.6959 0.8514 0.7715 2.0792 2.6891 0.8951 1.6364 1.1069 1.6446 0.8996 0.9207 1.6632 1.9101 1.2979 2.6776 1.4129 1.4338 6.3438 4.5717 1.3673 1.3164 1.3294 1.3607 3.8516 10.9175 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