Gaussian 09 GINC-KIMIK2027 CBGUSER 000140077 EM64L-G09RevD.01 15-Jul-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 199.0822609999999 0 1 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18690.inp" -scrdir="/scratch/" chk=000140077.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140077 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1 0 0 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 (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 2 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 5 9 7 21 8 22 7 8 15 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 27 1.6287 1.5087 1.6625 1.6627 1.3686 1.4618 1.0204 1.4617 1.0195 1.5313 1.5312 1.0964 1.0978 1.0951 1.0952 1.0956 1.0951 1.3912 1.3911 1.3948 1.0848 1.3949 1.0862 1.3949 1.0861 1.3949 1.0861 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 7 1 1 8 7 7 7 8 8 15 4 4 4 6 6 17 5 5 5 6 6 19 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 4 5 5 9 7 21 21 8 22 22 8 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 110.1631 105.1748 105.1646 115.0492 114.9911 105.3922 122.8696 117.9312 114.1245 107.6143 117.9371 116.112 108.8667 112.8695 108.8984 109.6255 108.9007 109.6505 106.702 110.9406 109.473 109.4056 110.1051 109.8306 107.0001 110.9383 109.6212 109.1662 110.1376 109.3152 107.5925 119.7343 119.7401 120.5256 119.7388 121.4402 118.8044 119.7351 120.5121 119.7528 120.0028 120.014 119.9823 120.0067 119.9929 120.0004 119.991 120.0057 120.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 21 21 21 1 1 1 22 22 22 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 2 2 11 11 2 2 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 9 9 9 7 21 7 21 7 21 8 22 8 22 8 22 10 11 6 17 18 6 17 18 6 19 20 6 19 20 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 64.5373 -59.9988 -171.0036 -69.907 162.307 168.6948 40.9088 40.9351 -86.8509 69.9167 -61.9621 -168.7274 59.3938 -40.9327 -172.8115 -60.0064 120.0075 -51.7192 -173.4342 69.6071 79.1014 -42.6136 -159.5723 51.7082 -70.1452 172.234 -173.2446 64.902 -52.7188 59.0079 -179.6479 -62.0684 -179.9282 -58.5839 58.9956 -63.5318 57.8124 175.3919 -59.001 62.5501 -179.4385 179.9364 -58.5125 59.499 63.5247 -174.9242 -56.9127 179.9936 -1.5089 -0.0204 178.477 -179.9952 0.0158 0.0188 -179.9701 0.0127 179.6568 -178.5243 1.1198 -0.0097 -179.9856 179.9794 0.0035 -0.0037 179.9065 -179.6478 0.2624 0.0022 -179.9081 179.9781 0.0678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6103 LenP2D= 20264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 8.55D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00283 0.00394 0.00679 0.01128 0.02113 0.02157 0.02157 0.02158 0.02168 0.02177 0.02190 0.02201 0.02212 0.02263 0.02448 0.03285 0.03576 0.04753 0.05112 0.05695 0.06110 0.06763 0.07722 0.08216 0.09138 0.09352 0.09995 0.10943 0.11334 0.12203 0.12883 0.14694 0.15409 0.15974 0.15996 0.16004 0.16013 0.16033 0.17326 0.18006 0.19037 0.21602 0.22003 0.22081 0.23018 0.25447 0.28504 0.28777 0.31162 0.33971 0.34112 0.34186 0.34246 0.34260 0.34298 0.34722 0.35252 0.35272 0.35280 0.35327 0.35448 0.36599 0.39118 0.40094 0.42343 0.42711 0.44477 0.45982 0.46602 0.46909 0.47268 0.49570 0.51723 0.72065 RFO step: Lambda=-8.92886346D-08. 1 2 3 0.00099722 0.00000113 0.00000000 0.00000107 0.00000020 0.00000020 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 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.39680 3.00746 3.24704 3.24231 2.67745 2.79654 1.92644 2.80499 1.92962 2.92129 2.92073 2.09146 2.08776 2.08728 2.09980 2.10053 2.08796 2.67809 2.67378 2.67107 2.07044 2.66826 2.06867 2.67245 2.07119 2.67467 2.07112 2.06980 1.97854 1.84955 1.72889 2.01944 2.07144 1.77940 2.13618 2.12767 2.04801 2.08348 2.12557 2.02820 2.04678 1.95944 1.90203 1.90560 1.89424 1.90841 1.89298 1.93105 1.87981 1.94237 1.91696 1.91660 1.87584 1.94261 1.94244 1.87354 1.91339 1.91022 1.88000 2.14411 2.02953 2.10907 2.07552 2.09116 2.11630 2.08508 2.07738 2.12071 2.10966 2.07916 2.09430 2.10169 2.08487 2.09662 2.08524 2.09943 2.09849 0.98744 -1.24583 -3.08355 -1.20014 1.70608 2.87431 -0.50265 0.60064 -2.77632 1.31255 -1.39162 -2.82352 0.75550 -0.58245 2.99657 -0.60168 2.57302 -0.87503 -2.97040 1.26089 2.50658 0.41120 -1.64070 0.84647 -1.29354 2.93646 -2.73695 1.40623 -0.64696 1.04575 3.11873 -1.10515 -3.13840 -1.06542 0.99389 -1.07358 0.99940 3.05871 -1.03514 1.12151 -3.10323 -3.13869 -0.98204 1.07641 1.08258 -3.04396 -0.98551 -3.12034 -0.00005 -0.01331 3.10698 3.11224 -0.02265 0.00304 -3.13186 0.01161 3.14026 -3.10836 0.02029 0.00917 -3.13637 -3.13930 -0.00164 0.00031 3.13503 -3.12823 0.00649 -0.01083 3.13763 3.13472 0.00000 -0.00005 -0.00009 -0.00003 -0.00002 0.00007 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00029 -0.00024 0.00007 -0.00028 0.00046 -0.00003 -0.00002 -0.00002 -0.00003 0.00007 0.00006 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00013 -0.00004 0.00007 -0.00001 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00018 -0.00042 0.00036 0.00045 -0.00060 -0.00001 -0.00046 0.00008 0.00019 -0.00024 -0.00016 0.00035 0.00033 0.00002 -0.00017 0.00009 0.00018 -0.00012 0.00000 0.00025 -0.00007 -0.00005 -0.00010 -0.00006 0.00001 -0.00032 0.00000 0.00011 0.00012 0.00018 -0.00006 0.00007 -0.00023 0.00017 -0.00014 0.00018 -0.00004 -0.00005 0.00004 0.00001 0.00004 -0.00003 -0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00006 0.00004 0.00088 0.00050 0.00049 -0.00050 -0.00041 -0.00071 -0.00063 -0.00023 -0.00014 -0.00131 -0.00271 -0.00113 -0.00253 -0.00096 -0.00236 0.00025 0.00026 0.00093 0.00094 0.00100 0.00078 0.00080 0.00085 0.00129 0.00137 0.00138 0.00271 0.00279 0.00280 -0.00055 -0.00054 -0.00062 -0.00043 -0.00042 -0.00050 -0.00047 -0.00047 -0.00054 -0.00043 -0.00057 -0.00047 -0.00034 -0.00049 -0.00039 -0.00038 -0.00053 -0.00043 -0.00003 -0.00013 -0.00005 -0.00015 0.00008 -0.00004 0.00009 -0.00002 -0.00001 -0.00006 0.00009 0.00004 -0.00008 -0.00005 0.00005 0.00007 0.00003 0.00000 0.00008 0.00005 0.00002 0.00005 -0.00001 0.00002 -0.00008 0.00002 -0.00001 0.00000 -0.00010 0.00011 0.00005 -0.00001 -0.00003 -0.00003 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 0.00001 0.00003 0.00006 0.00000 -0.00007 0.00009 0.00001 -0.00015 -0.00022 -0.00001 0.00005 0.00023 0.00000 -0.00002 -0.00002 0.00006 -0.00002 0.00001 0.00007 0.00000 0.00012 -0.00013 -0.00008 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00003 0.00001 -0.00012 0.00013 0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00001 0.00003 -0.00004 -0.00049 -0.00056 -0.00049 0.00006 -0.00168 0.00006 -0.00168 0.00007 -0.00167 -0.00027 -0.00101 -0.00030 -0.00104 -0.00028 -0.00101 -0.00030 -0.00039 0.00010 0.00021 0.00014 0.00187 0.00198 0.00190 0.00026 0.00026 0.00023 0.00096 0.00097 0.00093 -0.00019 -0.00022 -0.00034 -0.00013 -0.00016 -0.00028 -0.00014 -0.00017 -0.00029 0.00002 0.00006 0.00004 0.00001 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00011 0.00015 0.00000 0.00012 -0.00008 0.00004 -0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00008 -0.00017 -0.00004 -0.00012 0.00002 -0.00017 -0.00003 0.00015 0.00002 0.00002 -0.00012 -0.00037 -0.00021 0.00005 -0.00028 0.00036 0.00008 0.00003 -0.00003 -0.00006 0.00004 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00002 -0.00003 -0.00013 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00014 -0.00041 0.00039 0.00051 -0.00060 -0.00008 -0.00037 0.00009 0.00004 -0.00045 -0.00017 0.00040 0.00056 0.00002 -0.00019 0.00006 0.00024 -0.00014 0.00001 0.00032 -0.00007 0.00007 -0.00022 -0.00013 0.00002 -0.00033 0.00004 0.00011 0.00010 0.00015 -0.00006 -0.00005 -0.00010 0.00016 -0.00012 0.00015 -0.00003 -0.00005 0.00000 0.00005 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00001 0.00004 -0.00003 0.00000 0.00039 -0.00006 0.00000 -0.00043 -0.00209 -0.00066 -0.00231 -0.00016 -0.00181 -0.00158 -0.00372 -0.00143 -0.00357 -0.00124 -0.00338 -0.00005 -0.00013 0.00103 0.00115 0.00113 0.00265 0.00278 0.00276 0.00154 0.00163 0.00161 0.00367 0.00375 0.00373 -0.00074 -0.00076 -0.00096 -0.00056 -0.00058 -0.00078 -0.00062 -0.00064 -0.00084 -0.00041 -0.00052 -0.00044 -0.00034 -0.00045 -0.00037 -0.00041 -0.00052 -0.00044 -0.00001 -0.00008 0.00006 -0.00001 0.00008 0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 -0.00013 0.00003 -0.00013 0.00003 -0.00009 0.00001 -0.00009 0.00001 0.00017 0.00006 0.00001 -0.00009 3.39643 3.00724 3.24709 3.24203 2.67781 2.79662 1.92647 2.80496 1.92956 2.92133 2.92075 2.09147 2.08776 2.08731 2.09983 2.10051 2.08793 2.67795 2.67377 2.67114 2.07043 2.66825 2.06866 2.67242 2.07119 2.67471 2.07111 2.06981 1.97868 1.84914 1.72928 2.01995 2.07084 1.77932 2.13581 2.12776 2.04805 2.08303 2.12540 2.02861 2.04733 1.95946 1.90184 1.90567 1.89448 1.90827 1.89299 1.93137 1.87974 1.94244 1.91674 1.91646 1.87586 1.94228 1.94248 1.87365 1.91348 1.91037 1.87995 2.14405 2.02942 2.10923 2.07540 2.09131 2.11627 2.08503 2.07737 2.12076 2.10968 2.07912 2.09431 2.10164 2.08490 2.09664 2.08528 2.09940 2.09849 0.98783 -1.24589 -3.08355 -1.20058 1.70399 2.87366 -0.50496 0.60048 -2.77814 1.31097 -1.39534 -2.82495 0.75193 -0.58369 2.99319 -0.60173 2.57289 -0.87400 -2.96925 1.26202 2.50923 0.41398 -1.63794 0.84802 -1.29191 2.93807 -2.73328 1.40998 -0.64323 1.04501 3.11797 -1.10611 -3.13895 -1.06600 0.99311 -1.07420 0.99876 3.05787 -1.03554 1.12099 -3.10367 -3.13902 -0.98249 1.07604 1.08217 -3.04448 -0.98595 -3.12035 -0.00013 -0.01325 3.10697 3.11233 -0.02257 0.00305 -3.13185 0.01159 3.14024 -3.10831 0.02034 0.00904 -3.13634 -3.13942 -0.00162 0.00022 3.13504 -3.12832 0.00650 -0.01067 3.13769 3.13474 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000016 0.005160 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.978095e-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 1 1 1 1 2 4 4 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 2 3 4 5 9 7 21 8 22 7 8 15 16 17 18 19 20 10 11 12 23 13 24 14 25 14 26 27 1.7975 1.5915 1.7183 1.7158 1.4168 1.4799 1.0194 1.4843 1.0211 1.5459 1.5456 1.1068 1.1048 1.1045 1.1112 1.1116 1.1049 1.4172 1.4149 1.4135 1.0956 1.412 1.0947 1.4142 1.096 1.4154 1.096 1.0953 -DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 3 3 4 1 1 1 7 1 1 8 7 7 7 8 8 15 4 4 4 6 6 17 5 5 5 6 6 19 2 2 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 5 4 5 5 9 7 21 21 8 22 22 8 15 16 15 16 16 6 17 18 17 18 18 6 19 20 19 20 20 10 11 11 12 23 23 13 24 24 14 25 25 14 26 26 13 27 27 113.3619 105.9711 99.0579 115.7056 118.6846 101.9522 122.394 121.9065 117.3424 119.3746 121.7859 116.2076 117.2716 112.2677 108.9786 109.183 108.5322 109.3441 108.4597 110.6411 107.7052 111.2894 109.8336 109.8129 107.4778 111.3033 111.2936 107.3457 109.629 109.4473 107.7163 122.8482 116.2833 120.8409 118.9187 119.8146 121.2552 119.4664 119.0249 121.5076 120.8744 119.1271 119.9944 120.4178 119.4541 120.1278 119.4754 120.2885 120.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 21 21 21 1 1 1 22 22 22 8 8 8 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 2 2 11 11 2 2 10 10 9 9 23 23 9 9 24 24 10 10 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 9 9 9 7 21 7 21 7 21 8 22 8 22 8 22 10 11 6 17 18 6 17 18 6 19 20 6 19 20 4 17 18 4 17 18 4 17 18 5 19 20 5 19 20 5 19 20 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 56.5764 -71.3811 -176.6742 -68.7632 97.751 164.686 -28.7998 34.4142 -159.0716 75.2033 -79.7339 -161.7758 43.287 -33.3719 171.6909 -34.4735 147.423 -50.1353 -170.1914 72.2434 143.6163 23.5602 -94.005 48.4992 -74.1143 168.2468 -156.8157 80.5708 -37.0681 59.917 178.6901 -63.3204 -179.817 -61.0438 56.9456 -61.5115 57.2616 175.2511 -59.3091 64.2576 -177.8019 -179.8335 -56.2668 61.6737 62.0271 -174.4062 -56.4657 -178.7821 -0.0028 -0.7626 178.0166 178.3184 -1.2979 0.174 -179.4422 0.6654 179.9237 -178.0957 1.1626 0.5252 -179.7005 -179.8684 -0.0941 0.0178 179.6237 -179.2341 0.3719 -0.6208 179.773 179.6064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628701 0.000000 1.508665 2.573455 0.000000 1.662549 2.614258 2.676582 0.000000 1.662738 2.614230 2.675883 2.645041 0.000000 3.061355 3.811346 4.386669 2.466076 2.465958 0.000000 2.679096 3.230604 3.989252 1.461767 2.980932 1.531269 0.000000 2.679279 3.230702 3.988813 2.981091 1.461690 1.531245 2.551861 0.000000 2.635374 1.368585 3.207487 3.151011 3.926444 4.784689 3.831851 4.469759 0.000000 3.215137 2.386904 3.124311 3.828464 4.700525 5.830408 4.832763 5.525588 1.391245 0.000000 3.693461 2.386815 4.502203 3.752611 4.811828 5.098201 4.006769 4.980706 1.391063 2.415905 0.000000 4.526659 3.658623 4.390364 4.856907 6.051526 6.949796 5.784640 6.784930 2.409576 1.394767 2.789698 0.000000 4.878072 3.658589 5.457484 4.797388 6.138437 6.348109 5.114803 6.349126 2.409454 2.789576 1.394861 2.415892 0.000000 5.217411 4.150976 5.411859 5.269713 6.664505 7.173144 5.904774 7.136307 2.782391 2.415946 2.416060 1.394888 1.394870 0.000000 4.079924 4.597378 5.457125 3.402159 3.402066 1.096431 2.152795 2.152804 5.501448 6.655581 5.586056 7.705889 6.803594 7.770376 0.000000 3.402360 4.504104 4.470735 2.746407 2.746611 1.097778 2.163121 2.163420 5.492002 6.377072 5.947860 7.517301 7.156869 7.860589 1.760430 0.000000 3.609102 4.209800 4.759390 2.098369 3.977342 2.167194 1.095057 3.494794 4.611337 5.517186 4.628578 6.310933 5.550932 6.325828 2.478261 2.485115 0.000000 2.991676 2.948822 4.396671 2.097622 3.372710 2.163805 1.095188 2.815976 3.381257 4.566431 3.245826 5.424139 4.370904 5.343105 2.476830 3.068226 1.760645 0.000000 2.999640 2.957274 4.402952 3.382134 2.100571 2.167993 2.824606 1.095602 4.120739 5.325669 4.434280 6.521885 5.816850 6.728536 2.478579 3.071301 3.813612 2.646766 0.000000 3.605573 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4.807639 5.615276 6.788639 7.824587 6.669414 7.650059 3.394546 2.154151 3.875753 1.086066 3.400001 2.153923 8.636620 8.305783 7.158645 6.403677 7.460158 8.661488 6.081097 7.033600 2.460782 4.961992 0.000000 5.765856 4.537321 6.464483 5.520838 6.925137 6.852987 5.609298 6.951830 3.394287 3.875650 2.154017 3.400139 1.086074 2.154105 7.160637 7.716250 5.930409 4.757585 6.338385 7.987461 6.334755 7.350557 4.960014 2.476843 4.296936 0.000000 6.272137 5.236954 6.396001 6.240320 7.741927 8.173688 6.852189 8.198168 3.868369 3.400088 3.400179 2.154099 2.154056 1.085979 8.737270 8.851157 7.179574 6.279774 7.779303 9.267313 6.862897 8.102773 4.284314 4.294880 2.480718 2.480955 0.000000 1.3186085 0.4141411 0.3628180 -9.96128 -9.94546 -9.94459 -9.91274 -9.90132 -9.90029 -9.89789 -9.89572 -9.89170 -6.46874 -4.68511 -4.68389 -4.68332 -1.00979 -0.91334 -0.86634 -0.83951 -0.77983 -0.72189 -0.68039 -0.67796 -0.62819 -0.60528 -0.56169 -0.55333 -0.53184 -0.50080 -0.47994 -0.45861 -0.44411 -0.43898 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155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 1 P 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 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 H 1S|2S|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 0.74214 1.22747 0.95212 1.02861 1.01138 0.17014 1.83096 1.83469 1.83145 0.16526 0.16383 0.16555 0.58003 0.62214 0.57924 0.31998 0.17149 0.31476 1.13210 0.85963 0.91524 0.92683 1.03355 1.29645 1.19435 0.23459 0.49980 0.45419 1.13253 0.85917 0.95378 0.99061 1.18707 1.02866 1.17699 0.45514 0.35157 0.46145 1.15919 0.83106 0.81629 0.80526 1.19123 0.94948 0.98432 0.48840 0.17045 0.22309 1.15921 0.83106 0.81483 0.83005 1.05339 0.99499 1.07236 0.30776 0.21958 0.34659 1.17424 0.81424 0.72533 0.59359 0.88731 0.91981 0.87954 0.10632 0.16781 0.07967 1.17426 0.81424 0.73076 0.62554 0.88511 0.81811 0.95117 0.08965 0.09775 0.25464 1.17427 0.81425 0.73211 0.61917 0.93529 0.80115 0.91618 0.20219 0.07695 0.13012 1.17437 0.81400 0.77517 0.25774 0.76710 0.96275 0.83830 -0.00633 -0.15329 0.15289 1.17432 0.81406 0.75510 0.52473 0.90961 0.94916 0.78911 0.03895 0.18526 0.20677 1.17433 0.81408 0.75330 0.51638 0.92104 0.91538 0.80845 0.11270 0.13645 0.23759 1.17439 0.81412 0.75726 0.50866 0.91172 0.93028 0.78107 0.05061 0.04872 0.23104 1.17438 0.81414 0.75704 0.49932 0.90333 0.93835 0.78358 0.00578 0.12636 0.20265 1.17437 0.81416 0.75511 0.51412 0.92567 0.91375 0.78962 0.16006 -0.01574 0.22010 0.51519 0.27710 0.51440 0.26036 0.51871 0.23343 0.51852 0.24551 0.51924 0.25370 0.51916 0.24211 0.49274 0.17128 0.49448 0.17304 0.51110 0.19484 0.51764 0.24748 0.51995 0.24561 0.52050 0.24853 0.52056 0.24702 2.6259 4.6147 -0.6234 5.3460 -74.1818 -94.1563 -87.9476 6.3389 -3.5199 3.4181 11.2468 -8.7277 -2.5190 6.3389 -3.5199 3.4181 -41.9149 47.4124 1.2197 -31.2933 16.8590 4.4462 13.9739 0.6842 -13.2442 12.7934 -2879.1461 -860.7152 -347.1151 31.7681 -84.0729 36.0906 22.6331 18.8428 12.1368 -614.1588 -546.5842 -195.1417 9.0652 -11.7954 -3.8052 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.797509 0.000000 1.591477 2.834181 0.000000 1.718259 2.807689 2.803112 0.000000 1.715759 2.673190 2.845685 2.667832 0.000000 3.180824 4.017458 4.547815 2.488502 2.501807 0.000000 2.798273 3.458607 4.158150 1.479866 3.011941 1.545882 0.000000 2.798228 3.366116 4.186301 3.002919 1.484336 1.545581 2.566972 0.000000 2.822643 1.416845 3.435310 3.474935 4.042227 5.120079 4.219197 4.693014 0.000000 3.264207 2.488798 3.229289 3.903752 4.786368 5.981236 4.972406 5.676842 1.417182 0.000000 4.024487 2.405163 4.830080 4.402579 4.995568 5.721424 4.779101 5.325666 1.414905 2.462985 0.000000 4.646309 3.758268 4.545517 5.065210 6.176019 7.197254 6.048316 6.982987 2.437952 1.413470 2.826185 0.000000 5.208047 3.706427 5.786958 5.463339 6.340199 6.990311 5.899740 6.705951 2.441547 2.836034 1.411980 2.443984 0.000000 5.467514 4.239587 5.677677 5.747473 6.847601 7.646332 6.459248 7.433755 2.824643 2.459552 2.453701 1.414202 1.415376 0.000000 4.219781 4.815994 5.637985 3.435792 3.442825 1.106753 2.174277 2.168201 5.867072 6.838259 6.260991 7.986603 7.508337 8.290533 0.000000 3.455076 4.676645 4.539792 2.745146 2.766435 1.104796 2.175477 2.177296 5.788743 6.466932 6.556258 7.719598 7.799655 8.319492 1.794381 0.000000 3.698577 4.445665 4.872044 2.098627 4.007551 2.183676 1.104544 3.518309 5.029735 5.638075 5.529780 6.589430 6.507212 6.985236 2.514559 2.492154 0.000000 3.173441 3.214647 4.648738 2.149130 3.425394 2.188352 1.111164 2.843750 3.822964 4.783342 4.075451 5.743989 5.182757 5.923616 2.490827 3.095062 1.786595 0.000000 3.188526 3.128212 4.689816 3.434169 2.153398 2.186003 2.848782 1.111550 4.376305 5.556110 4.742480 6.773787 6.132228 7.027544 2.476567 3.094520 3.849159 2.674846 0.000000 3.692698 4.325307 4.904036 3.989385 2.098089 2.178706 3.515259 1.104902 5.698212 6.669068 6.324330 8.002631 7.722049 8.471218 2.506057 2.483512 4.342645 3.848476 1.789921 0.000000 2.366586 3.378861 2.979327 1.019428 3.596920 3.365431 2.170079 4.017009 3.691860 3.797890 4.635215 4.796214 5.486848 5.558694 4.242062 3.478764 2.354942 2.769469 4.432909 4.982510 0.000000 2.352430 3.067834 3.084608 3.616090 1.021110 3.408652 4.028237 2.152883 4.440556 5.139576 5.409030 6.538139 6.750348 7.240717 4.261485 3.594243 5.026842 4.375141 2.671799 2.369457 4.489726 0.000000 2.927310 2.740945 2.407377 3.738661 4.520729 5.919752 5.021981 5.614780 2.180094 1.095631 3.450978 2.192106 3.931270 3.457513 6.883376 6.230615 5.672119 5.071257 5.698157 6.542247 3.578457 4.812228 0.000000 4.266150 2.592536 5.331465 4.590126 4.887558 5.423731 4.652530 4.951407 2.168713 3.445105 1.094693 3.920653 2.192630 3.454392 5.809893 6.369513 5.453367 3.800229 4.187065 5.890055 5.003003 5.295892 4.340187 0.000000 5.287063 4.651295 4.887628 5.691353 6.893279 7.968112 6.798889 7.806781 3.429217 2.169633 3.922184 1.096025 3.438939 2.179673 8.810548 8.386035 7.261599 6.608004 7.696255 8.810671 5.282518 7.226377 2.515586 5.016601 0.000000 6.146445 4.575628 6.833379 6.309203 7.151838 7.629762 6.558431 7.359548 3.433024 3.932001 2.171816 3.439639 1.095989 2.182133 8.023666 8.513290 7.123788 5.718972 6.668645 8.351138 6.363438 7.564612 5.027147 2.523094 4.348429 0.000000 6.533638 5.334695 6.667013 6.742059 7.939090 8.675838 7.436082 8.511457 3.919936 3.450744 3.445954 2.182222 2.182706 1.095294 9.291794 9.346426 7.886905 6.879507 8.087502 9.554778 6.472256 8.330869 4.363083 4.362735 2.514547 2.517017 0.000000 1.2542934 0.3647591 0.3317269 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6555 NPrTT= 32717 LenC2= 6045 LenP2D= 19828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -950.588574514862 -950.483734188691 0.104840326170 -950.844817368918 -0.361083180227 -950.973258313238 -0.128440944320 -951.037019655147 -0.063761341909 -951.039800309505 -0.002780654358 -951.040345679937 -0.000545370432 -951.040465022067 -0.000119342130 -951.040467401574 -0.000002379507 -951.040570754345 -0.000103352771 -951.040570208021 0.000000546324 -951.040571352696 -0.000001144675 -951.040571468262 -0.000000115566 -951.040571501544 -0.000000033282 -951.040571502834 -0.000000001289 -951.040571502956 -0.000000000123 -951.040571502974 -0.000000000018 -951.040571502986 -0.000000000012 -951.040571503 18 9.484729349017e+02 -4.365518655496e+03 1.400496696961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03312745e+00 1.81557914e+00 -2.45251417e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017369156 -0.009228694 0.010874881 -0.004197200 0.031835926 -0.050852689 -0.016711524 -0.077958893 0.029182495 0.010274475 0.022877328 0.035246165 0.024300824 -0.000961135 -0.030501157 0.007227656 0.008695995 -0.001517503 0.002276526 0.013775155 -0.007067421 0.008798009 0.012768917 0.004333746 -0.019895101 0.001932557 0.005162399 -0.006561045 -0.018543146 0.002209245 0.004934082 0.014013127 -0.005108970 -0.004891764 -0.004157645 0.002217305 -0.003538231 0.008055641 -0.001412732 -0.013959110 0.002958327 0.004918269 0.003347024 0.006012761 -0.002600565 0.003541130 -0.004277191 0.003199336 -0.001612523 0.002355878 0.005064909 -0.004735126 0.004063613 -0.003947485 -0.004104018 0.009729198 -0.006915059 0.005458733 -0.001812577 -0.001759336 -0.009039424 -0.010281272 0.007337060 0.000179632 -0.013529169 0.000950533 0.006996862 -0.004094799 0.000378720 0.005578220 0.003192869 -0.002703868 -0.002949410 -0.005150413 0.002112345 -0.001805936 0.006177910 -0.000765344 -0.006281914 0.001549731 0.001964721 0.077958893 0.014833352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -951.079859058069 -951.079908990062 -0.000049931992 -951.079907955628 0.000001034433 -951.079909337389 -0.000001381761 -951.079909400764 -0.000000063375 -951.079909428544 -0.000000027780 -951.079909429160 -0.000000000616 -951.079909429312 -0.000000000152 -951.079909429300 0.000000000012 -951.079909429321 -0.000000000021 -951.079909429 10 9.469717376119e+02 -4.285470560152e+03 1.361626499961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.497426 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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 1 P 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 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 H 1S|2S|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 0.74220 1.22739 0.95332 1.02811 1.01975 0.23185 1.82892 1.83185 1.82952 0.16574 0.16441 0.16615 0.55105 0.58982 0.54999 0.30056 0.15376 0.29622 1.13241 0.85934 0.93804 0.94705 0.99641 1.24202 1.16979 0.26039 0.49836 0.47145 1.13272 0.85904 0.96554 1.00821 1.18785 0.94785 1.18021 0.48431 0.35410 0.48536 1.15913 0.83134 0.79908 0.80083 1.14489 1.00487 0.96401 0.46587 0.27548 0.28258 1.15916 0.83130 0.80253 0.81277 1.04806 0.99877 1.05983 0.36538 0.26677 0.38136 1.17428 0.81427 0.72686 0.60731 0.87709 0.92567 0.86247 0.12163 0.14322 0.05846 1.17435 0.81429 0.73302 0.62394 0.87175 0.80161 0.94497 0.09481 0.10716 0.18632 1.17436 0.81429 0.73332 0.62489 0.90696 0.79869 0.91048 0.16276 0.10570 0.11901 1.17449 0.81406 0.77528 0.31447 0.75418 0.92569 0.83756 -0.01856 -0.06484 0.13769 1.17435 0.81412 0.75059 0.54493 0.90648 0.90798 0.81372 0.04172 0.17818 0.21391 1.17437 0.81413 0.75174 0.53582 0.90903 0.88383 0.82781 0.09291 0.15563 0.23406 1.17443 0.81415 0.75630 0.52721 0.90062 0.89442 0.80400 0.02962 0.08832 0.21887 1.17443 0.81418 0.75721 0.51236 0.89897 0.89947 0.80160 0.02261 0.13929 0.17584 1.17440 0.81421 0.75334 0.52560 0.92022 0.87866 0.80986 0.16109 0.03275 0.18438 0.51098 0.29018 0.51023 0.25914 0.51435 0.25680 0.51282 0.26364 0.51260 0.26386 0.51452 0.25664 0.48661 0.16186 0.48828 0.16526 0.50605 0.19632 0.51251 0.24267 0.51574 0.25808 0.51613 0.25862 0.51592 0.25749 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 P O O N N C C C C C C C C C H H H H H H H H H H H H H 1.369408 -0.515241 -0.605196 -0.728084 -0.725933 -0.311261 -0.352235 -0.350449 0.349983 -0.345983 -0.379325 -0.207934 -0.195959 -0.254511 0.198846 0.230623 0.228851 0.223538 0.223545 0.228843 0.351532 0.346462 0.297630 0.244821 0.226182 0.225258 0.226591 0.00000 9.56309242e-01 1.74085107e+00 1.77845494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4307 4.4248 0.4520 5.0687 -75.8865 -95.9618 -85.2364 5.7809 -5.7375 1.5879 9.8083 -10.2669 0.4585 5.7809 -5.7375 1.5879 -34.7477 46.8255 12.2755 -25.5464 23.2878 -4.0569 7.5779 1.3005 -9.8277 19.9893 -3200.5882 -855.7978 -415.7379 21.1718 -124.6332 39.4800 30.1172 -23.7891 37.9137 -671.0909 -631.0366 -192.2955 2.9622 -12.9001 0.9840 0 -951.0799094 3.731E-9 2.843E-5 7.2922664,-7.6331657,0.3408993,4.2979741,-4.2656928,1.1805516 C01 [X(C9H13N2O2P1)] 0.9563092 1.7408511 0.1778455 @ -0.000049882 -0.000041010 0.000039576 0.000109567 0.000012818 0.000027963 0.000039342 0.000075791 -0.000055673 -0.000023986 -0.000048672 -0.000040537 -0.000042518 -0.000029684 0.000016049 0.000006761 0.000003805 0.000000445 -0.000011615 0.000017710 0.000011028 0.000013041 0.000027603 -0.000001070 -0.000103359 -0.000032937 0.000032465 0.000057828 -0.000012666 -0.000041882 -0.000003886 0.000013740 -0.000003774 -0.000029403 0.000015483 -0.000012874 0.000016113 0.000018443 -0.000014873 -0.000002728 -0.000028893 -0.000013298 -0.000001525 0.000011109 0.000018719 -0.000002260 0.000004522 0.000013939 -0.000002541 -0.000002769 0.000009357 -0.000002924 0.000003755 0.000002863 0.000003672 0.000005033 0.000010078 0.000000635 0.000006747 0.000009065 -0.000007607 0.000023478 0.000011338 0.000035968 -0.000025668 0.000033214 -0.000000891 0.000003346 0.000002061 0.000007511 -0.000002886 -0.000008396 0.000000956 -0.000008545 -0.000013275 -0.000001921 -0.000004757 -0.000014243 -0.000004349 -0.000004896 -0.000018266 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000140077 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.0822609999999 0 1 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31968.inp" -scrdir="/scratch/" chk=000140077-Freq.chk nprocshared=8 mem=21GB #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 000140077 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 31 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1 0 0 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 (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| 0.000252 0.000082 0.092779 0.026947 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.376621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1025.7924208085 174 400 174 56 56 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 27 27 27 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.797509 0.000000 1.591477 2.834181 0.000000 1.718259 2.807689 2.803112 0.000000 1.715759 2.673190 2.845685 2.667831 0.000000 3.180824 4.017459 4.547815 2.488501 2.501806 0.000000 2.798273 3.458607 4.158150 1.479866 3.011941 1.545882 0.000000 2.798229 3.366117 4.186301 3.002919 1.484337 1.545582 2.566972 0.000000 2.822643 1.416845 3.435310 3.474935 4.042228 5.120079 4.219198 4.693015 0.000000 3.264207 2.488798 3.229289 3.903752 4.786368 5.981236 4.972406 5.676842 1.417182 0.000000 4.024486 2.405163 4.830080 4.402579 4.995567 5.721423 4.779101 5.325666 1.414905 2.462985 0.000000 4.646309 3.758267 4.545517 5.065209 6.176018 7.197254 6.048316 6.982986 2.437951 1.413469 2.826185 0.000000 5.208047 3.706427 5.786959 5.463340 6.340199 6.990311 5.899740 6.705951 2.441547 2.836034 1.411981 2.443985 0.000000 5.467513 4.239587 5.677677 5.747473 6.847600 7.646331 6.459248 7.433755 2.824642 2.459551 2.453701 1.414202 1.415376 0.000000 4.219782 4.815995 5.637986 3.435792 3.442825 1.106754 2.174277 2.168201 5.867073 6.838260 6.260991 7.986604 7.508338 8.290533 0.000000 3.455077 4.676646 4.539793 2.745146 2.766435 1.104796 2.175477 2.177297 5.788744 6.466933 6.556258 7.719598 7.799655 8.319492 1.794381 0.000000 3.698578 4.445666 4.872045 2.098628 4.007551 2.183675 1.104544 3.518309 5.029736 5.638076 5.529780 6.589431 6.507213 6.985236 2.514559 2.492154 0.000000 3.173441 3.214647 4.648738 2.149131 3.425394 2.188351 1.111164 2.843750 3.822964 4.783342 4.075450 5.743988 5.182756 5.923615 2.490827 3.095063 1.786596 0.000000 3.188526 3.128213 4.689816 3.434168 2.153398 2.186003 2.848782 1.111550 4.376305 5.556110 4.742480 6.773787 6.132228 7.027543 2.476567 3.094520 3.849159 2.674845 0.000000 3.692698 4.325307 4.904036 3.989384 2.098089 2.178707 3.515259 1.104901 5.698212 6.669068 6.324329 8.002631 7.722049 8.471217 2.506057 2.483513 4.342645 3.848476 1.789920 0.000000 2.366586 3.378861 2.979328 1.019429 3.596919 3.365430 2.170079 4.017009 3.691860 3.797890 4.635215 4.796213 5.486848 5.558694 4.242062 3.478764 2.354942 2.769469 4.432909 4.982510 0.000000 2.352430 3.067834 3.084608 3.616089 1.021110 3.408652 4.028237 2.152883 4.440556 5.139576 5.409029 6.538139 6.750348 7.240716 4.261485 3.594243 5.026842 4.375140 2.671798 2.369456 4.489726 0.000000 2.927309 2.740944 2.407377 3.738661 4.520729 5.919752 5.021981 5.614780 2.180094 1.095631 3.450978 2.192106 3.931271 3.457512 6.883377 6.230616 5.672120 5.071257 5.698157 6.542247 3.578458 4.812227 0.000000 4.266150 2.592536 5.331466 4.590126 4.887558 5.423731 4.652531 4.951407 2.168713 3.445105 1.094693 3.920652 2.192630 3.454392 5.809894 6.369514 5.453368 3.800230 4.187065 5.890055 5.003003 5.295892 4.340187 0.000000 5.287063 4.651294 4.887629 5.691353 6.893279 7.968111 6.798890 7.806781 3.429217 2.169632 3.922185 1.096025 3.438940 2.179673 8.810549 8.386035 7.261600 6.608004 7.696255 8.810671 5.282519 7.226377 2.515586 5.016601 0.000000 6.146444 4.575627 6.833379 6.309203 7.151837 7.629761 6.558430 7.359547 3.433024 3.932000 2.171816 3.439639 1.095988 2.182133 8.023666 8.513290 7.123787 5.718972 6.668645 8.351137 6.363437 7.564611 5.027147 2.523093 4.348429 0.000000 6.533638 5.334695 6.667013 6.742059 7.939090 8.675838 7.436082 8.511457 3.919935 3.450744 3.445954 2.182222 2.182707 1.095294 9.291795 9.346427 7.886906 6.879508 8.087502 9.554778 6.472257 8.330869 4.363083 4.362735 2.514547 2.517018 0.000000 C9H13N2O2P 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 0 199.0822609999999 AuxInfo=1/0/N:14,12,13,6,10,11,7,8,9,4,5,3,2,1/E:(2,3)(5,6)(7,8)(10,11)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,12.1,14.4/rA:27P4OO1NNCCCC3C3C3C3C3C3HHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4s6;s5s6;s2;s9;s9;s10;s11;s12s13;s6;s6;s7;s7;s8;s8;s4;s5;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2542932 0.3647591 0.3317269 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= 6555 NPrTT= 32717 LenC2= 6045 LenP2D= 19828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.72D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -950.637021365441 -950.394292900462 0.242728464978 -950.734096226914 -0.339803326452 -950.296001609245 0.438094617670 -951.068304699731 -0.772303090486 -951.077089110484 -0.008784410753 -951.079587448827 -0.002498338343 -951.079847881259 -0.000260432433 -951.079898034224 -0.000050152965 -951.079905361489 -0.000007327264 -951.079907696877 -0.000002335389 -951.079879830473 0.000027866405 -951.079880271801 -0.000000441328 -951.079880092023 0.000000179778 -951.079880370008 -0.000000277985 -951.079880393904 -0.000000023896 -951.079880394314 -0.000000000411 -951.079880394485 -0.000000000170 -951.079880394454 0.000000000031 -951.079880394470 -0.000000000016 -951.079880394 20 9.469718106105e+02 -4.285470656367e+03 1.361626544554e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699681. IVT= 112156 IEndB= 112156 NGot= 2818572288 MDV= 2702552208 LenX= 2702552208 LenY= 2702521491 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= 15225 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571840 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.87D-15 1.19D-09 XBig12= 2.55D+02 7.08D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.87D-15 1.19D-09 XBig12= 5.99D+01 1.19D+00. 81 vectors produced by pass 2 Test12= 7.87D-15 1.19D-09 XBig12= 2.90D-01 6.62D-02. 81 vectors produced by pass 3 Test12= 7.87D-15 1.19D-09 XBig12= 8.96D-05 8.12D-04. 58 vectors produced by pass 4 Test12= 7.87D-15 1.19D-09 XBig12= 2.04D-08 2.04D-05. 6 vectors produced by pass 5 Test12= 7.87D-15 1.19D-09 XBig12= 2.55D-12 1.60D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.19D-09 XBig12= 7.10D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 390 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.269 0.532 131.102 13.302 8.796 94.637 275.591 -1.116 272.426 35.339 33.110 163.887 (Enter /mnt/data/applications/G09/g09/l716.exe) PT964.600S 2017-07-15T02:59:15.000+02:00 -76.49743 -18.78194 -18.73477 -14.01541 -14.01498 -9.96049 -9.95138 -9.95057 -9.91515 -9.90473 -9.90309 -9.90106 -9.89879 -9.89646 -6.46716 -4.68352 -4.68314 -4.68301 -0.94940 -0.88790 -0.84551 -0.81713 -0.76593 -0.71563 -0.67187 -0.66320 -0.62505 -0.59500 -0.54889 -0.54031 -0.52509 -0.48573 -0.46071 -0.44970 -0.43680 -0.43655 -0.42075 -0.40620 -0.39394 -0.38636 -0.37065 -0.36567 -0.35475 -0.34200 -0.32751 -0.31990 -0.31882 -0.30686 -0.29556 -0.27918 -0.23887 -0.23808 -0.22213 -0.21822 -0.21377 -0.19611 -0.03707 -0.03119 -0.01688 0.03257 0.03508 0.03904 0.07980 0.09411 0.09929 0.10610 0.11005 0.11105 0.11901 0.13580 0.13884 0.14501 0.15069 0.15524 0.16255 0.16798 0.17413 0.18840 0.18902 0.19901 0.21799 0.22510 0.23257 0.25811 0.26730 0.27149 0.27882 0.28450 0.30134 0.31959 0.32683 0.33280 0.33737 0.34491 0.35549 0.36043 0.36671 0.38056 0.38370 0.39235 0.40164 0.40936 0.41477 0.42335 0.43533 0.44539 0.44887 0.45790 0.46557 0.48766 0.49898 0.51606 0.53534 0.56988 0.59758 0.60806 0.61888 0.62782 0.64894 0.65820 0.69319 0.70757 0.71310 0.73469 0.75651 0.80537 0.81093 0.82280 0.85046 0.87713 0.88800 0.91340 0.92023 0.93928 0.95272 0.96363 0.97118 0.99796 1.00766 1.02159 1.06545 1.09172 1.09460 1.11336 1.12918 1.14294 1.16045 1.18868 1.27285 1.29837 1.34933 1.36576 1.39639 1.48160 1.56896 1.74800 4.65325 4.68812 4.79318 6.26950 22.27704 22.47564 22.53155 22.56108 22.56384 22.63385 22.63711 22.67253 22.77318 31.44658 31.47516 41.50992 41.56540 166.62977 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 P O O N N C C C C C C C C C H H H H H H H H H H H H H 1.370013 -0.515421 -0.605196 -0.728460 -0.726141 -0.311077 -0.352222 -0.350346 0.350262 -0.346128 -0.379422 -0.207938 -0.195973 -0.254555 0.198806 0.230567 0.228847 0.223501 0.223479 0.228835 0.351539 0.346485 0.297653 0.244833 0.226188 0.225251 0.226621 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 P O O N N C C C C C C C C C 1.370013 -0.515421 -0.605196 -0.376922 -0.379655 0.118297 0.100125 0.101968 0.350262 -0.048475 -0.134589 0.018249 0.029278 -0.027935 0.00000 -9.46594029e-01 -1.70519171e+00 4.15448803e-01 1.75268738e+02 5.31976572e-01 1.31102080e+02 1.33021931e+01 8.79621896e+00 9.46372643e+01 -13.2785 -7.6866 -0.0019 -0.0016 0.0020 6.0165 26.4481 34.1964 61.0119 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 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 26.3181 33.9206 60.9785 109.5706 131.4411 194.9202 208.4893 238.7580 263.3914 301.2761 317.1613 329.3496 385.2360 399.3181 410.9899 437.6575 467.8522 496.2860 539.7667 567.8850 605.0391 634.1606 695.6211 711.0099 763.2297 811.7990 817.2699 838.9769 840.6534 885.3114 913.6744 947.9571 970.3887 984.4318 988.7019 992.4689 1021.2764 1045.7204 1076.6187 1099.6329 1117.8964 1124.2586 1163.5326 1172.3728 1193.4455 1199.4709 1210.9300 1272.3912 1310.6700 1332.6929 1339.3605 1344.5170 1378.8102 1387.6466 1417.1264 1440.5104 1444.2205 1470.8116 1472.0310 1481.9957 1589.7822 1603.7093 2947.3105 2952.3401 3002.6202 3046.5352 3053.6225 3076.0569 3125.7724 3134.4263 3148.2488 3158.0513 3169.1691 3570.4062 3593.4507 4.7339 3.8818 3.7108 4.1855 3.7436 1.8505 4.3771 6.8767 3.9843 1.9274 2.2430 3.6293 1.8665 5.6121 2.9740 5.7092 2.6436 3.3240 5.6435 2.2749 6.1308 6.6774 2.2497 5.3460 1.5623 5.2987 5.1612 2.4960 1.2531 1.4334 1.4137 2.5794 1.3542 5.7437 1.3793 2.1484 2.1110 8.8254 1.5585 2.0683 2.7664 3.5228 1.2468 1.3094 1.9343 1.1591 1.1873 1.1694 1.3383 1.1470 1.2834 1.3652 7.7931 1.4086 1.3375 2.3172 1.0996 1.0815 2.1876 1.0817 6.4508 6.2029 1.0678 1.0680 1.0613 1.0951 1.0949 1.1035 1.0846 1.0890 1.0936 1.0963 1.1007 1.0764 1.0773 0.0019 0.0026 0.0081 0.0296 0.0381 0.0414 0.1121 0.2310 0.1629 0.1031 0.1329 0.2319 0.1632 0.5272 0.2960 0.6443 0.3409 0.4824 0.9688 0.4322 1.3223 1.5822 0.6414 1.5923 0.5362 2.0574 2.0311 1.0351 0.5218 0.6619 0.6953 1.3657 0.7513 3.2795 0.7944 1.2468 1.2972 5.6861 1.0644 1.4735 2.0369 2.6234 0.9945 1.0604 1.6232 0.9826 1.0258 1.1155 1.3546 1.2002 1.3565 1.4540 8.7291 1.5981 1.5826 2.8330 1.3513 1.3785 2.7929 1.3997 9.6059 9.3994 5.4651 5.4845 5.6375 5.9885 6.0151 6.1522 6.2439 6.3035 6.3861 6.4419 6.5134 8.0844 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