Gaussian 09 GINC-KIMIK2031 CBGUSER 000146314 EM64L-G09RevD.01 21-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 190.09259999999995 0 1 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17419.inp" -scrdir="/scratch/" chk=000146314.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 000146314 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 10 23 10 11 14 9 11 18 8 19 20 14 24 25 9 10 15 16 17 12 13 21 14 22 1.3601 0.981 1.224 1.2268 1.2262 1.4452 1.3845 1.0161 1.4622 1.0196 1.0194 1.376 1.0152 1.0148 1.5337 1.5194 1.0965 1.0963 1.0962 1.4898 1.3388 1.0849 1.4868 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 11 8 8 19 14 14 24 6 6 6 9 9 10 5 5 5 8 8 16 1 1 2 3 3 5 11 11 13 12 12 14 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 11 18 18 19 20 20 24 25 25 9 10 15 10 15 15 8 16 17 16 17 17 2 8 8 5 12 12 13 21 21 14 22 22 7 13 13 111.8469 122.5804 117.4523 119.9661 109.6666 109.6001 106.0994 122.992 120.6827 116.3253 110.0324 106.3252 108.3239 112.9217 110.5641 108.4893 111.1369 106.57 109.1276 110.8971 110.7215 108.2524 122.7392 112.0384 125.2219 125.5648 122.5909 111.8441 119.7294 118.2589 122.0117 119.6509 122.1546 118.1945 124.2059 123.383 112.4111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 11 11 11 18 18 18 9 9 18 18 19 19 19 20 20 20 24 24 25 25 6 6 6 10 10 10 15 15 15 6 6 9 9 15 15 3 3 5 5 11 11 21 21 12 12 22 22 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 10 10 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 2 8 8 16 17 8 16 17 3 12 3 12 9 10 15 9 10 15 4 13 4 13 5 16 17 5 16 17 5 16 17 1 2 1 2 1 2 13 21 13 21 14 22 14 22 4 7 4 7 0.0273 179.7933 89.9947 -149.0733 -32.3897 -89.6027 31.3293 148.0128 0.0053 -179.8284 179.593 -0.2407 173.7388 -63.6616 52.7683 57.644 -179.7565 -63.3265 -179.9798 -0.0132 0.0163 179.9829 178.7763 60.4239 -59.7668 60.1548 -58.1976 -178.3883 -61.607 -179.9594 59.8499 148.0426 -32.1984 -91.2003 88.5588 31.7236 -148.5173 0.1931 -179.8409 -179.9674 -0.0015 179.928 -0.0123 -0.0366 -179.9769 0.0156 -179.9514 179.9582 -0.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 4986 LenP2D= 16711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.30D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00362 0.00598 0.00663 0.00886 0.00930 0.00975 0.01421 0.01885 0.01890 0.01905 0.02002 0.02010 0.02219 0.02871 0.04197 0.04417 0.04506 0.04767 0.05136 0.05603 0.05829 0.06801 0.09331 0.13097 0.13915 0.15573 0.15946 0.16000 0.16009 0.16043 0.16105 0.16596 0.18581 0.20081 0.21849 0.22021 0.22336 0.22398 0.23336 0.24957 0.25012 0.25080 0.25758 0.27266 0.31478 0.33133 0.33738 0.34120 0.34244 0.34551 0.35417 0.35536 0.37123 0.37614 0.40013 0.44393 0.44766 0.45105 0.45231 0.45491 0.48480 0.48619 0.50475 0.51986 0.57850 0.81230 0.92265 0.93015 RFO step: Lambda=-1.28622093D-07. 1 2 3 0.00131164 0.00000107 0.00000000 0.00000128 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.65740 1.88115 2.35878 2.40750 2.40029 2.76358 2.62351 1.93294 2.75362 1.93090 1.92556 2.62403 1.92474 1.92677 2.96133 2.88798 2.11426 2.08760 2.08403 2.82579 2.56712 2.07653 2.82941 2.07590 1.90566 2.13342 2.04571 2.09730 2.02092 2.02752 2.02233 2.13334 2.06802 2.08182 1.92555 1.88535 1.99325 1.96535 1.85320 1.84140 1.98506 1.94135 1.86668 1.90099 1.87688 1.88932 2.12296 1.96097 2.19920 2.14325 2.14954 1.99039 2.11681 2.09532 2.07106 2.11340 2.07081 2.09898 2.12908 2.15394 2.00017 0.02519 -3.10506 1.91305 -2.21601 -0.15631 -1.10395 1.05018 3.10988 0.04285 -3.10312 3.05626 -0.08971 -2.48803 -0.33297 1.70959 1.33383 -2.79429 -0.75173 -3.13934 0.00291 -0.00152 3.14072 -2.91050 1.19673 -0.84700 1.26480 -0.91115 -2.95488 -0.74200 -2.91796 1.32150 -2.90790 0.24563 -0.77714 2.37639 1.23679 -1.89287 0.00952 -3.13295 -3.12768 0.01304 -3.13998 0.00152 0.00248 -3.13920 0.00813 -3.13413 -3.13337 0.00756 -0.00016 -0.00003 0.00002 0.00013 0.00007 0.00004 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00004 0.00012 0.00010 0.00007 0.00018 -0.00002 -0.00002 -0.00007 -0.00003 -0.00006 0.00000 -0.00001 -0.00002 -0.00021 0.00010 0.00002 -0.00002 0.00000 -0.00011 0.00001 0.00000 -0.00007 0.00001 0.00001 -0.00012 0.00006 0.00000 -0.00001 0.00006 0.00023 -0.00014 -0.00006 0.00019 0.00009 -0.00015 0.00006 -0.00003 0.00016 -0.00013 0.00010 -0.00008 -0.00018 0.00014 0.00002 0.00000 0.00005 0.00008 -0.00012 -0.00008 -0.00001 0.00009 0.00007 -0.00002 -0.00006 0.00003 -0.00008 0.00005 -0.00003 -0.00003 0.00006 0.00009 -0.00016 -0.00080 -0.00061 -0.00076 -0.00035 -0.00016 -0.00031 0.00032 0.00007 -0.00014 -0.00040 0.00145 0.00138 0.00115 0.00097 0.00089 0.00066 0.00001 0.00007 -0.00002 0.00003 -0.00014 -0.00021 -0.00029 0.00000 -0.00007 -0.00015 0.00009 0.00002 -0.00006 -0.00039 -0.00065 -0.00039 -0.00065 -0.00030 -0.00056 0.00007 0.00010 0.00033 0.00036 0.00002 -0.00003 -0.00001 -0.00006 -0.00001 -0.00007 0.00004 -0.00001 -0.00023 -0.00007 -0.00002 0.00007 0.00003 0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00004 0.00001 -0.00007 0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00005 -0.00001 0.00012 0.00001 0.00007 -0.00005 0.00033 0.00046 0.00022 0.00010 -0.00006 -0.00004 0.00000 0.00002 -0.00017 -0.00001 -0.00009 0.00026 -0.00010 0.00004 -0.00005 0.00000 0.00024 -0.00012 0.00008 0.00011 -0.00018 0.00012 -0.00010 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00012 -0.00032 0.00234 0.00229 0.00213 0.00204 0.00199 0.00183 -0.00015 -0.00003 0.00017 0.00029 0.00121 0.00122 0.00145 -0.00026 -0.00026 -0.00003 0.00002 -0.00004 0.00002 -0.00004 -0.00031 -0.00029 -0.00027 -0.00033 -0.00031 -0.00029 -0.00058 -0.00056 -0.00054 -0.00014 -0.00060 -0.00014 -0.00060 -0.00010 -0.00056 0.00007 0.00007 -0.00005 -0.00005 -0.00004 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00006 0.00000 -0.00044 -0.00003 0.00010 0.00017 0.00010 0.00023 -0.00006 -0.00001 -0.00006 -0.00004 -0.00004 -0.00001 0.00000 -0.00002 -0.00026 0.00011 -0.00005 0.00003 -0.00001 -0.00013 0.00001 0.00001 -0.00011 0.00000 0.00013 -0.00010 0.00012 -0.00004 0.00032 0.00052 0.00045 -0.00004 -0.00011 0.00015 0.00009 -0.00013 -0.00011 -0.00004 0.00006 0.00013 0.00000 -0.00005 -0.00023 0.00013 0.00026 -0.00012 0.00012 0.00019 -0.00031 0.00004 -0.00011 0.00007 0.00005 0.00004 -0.00008 -0.00001 -0.00009 0.00010 -0.00004 -0.00004 0.00008 0.00021 -0.00047 0.00154 0.00168 0.00136 0.00169 0.00183 0.00152 0.00017 0.00004 0.00002 -0.00011 0.00267 0.00259 0.00260 0.00070 0.00063 0.00063 0.00003 0.00003 0.00000 -0.00001 -0.00046 -0.00050 -0.00057 -0.00033 -0.00037 -0.00044 -0.00050 -0.00054 -0.00061 -0.00053 -0.00125 -0.00053 -0.00125 -0.00040 -0.00112 0.00015 0.00017 0.00028 0.00030 -0.00002 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00002 -0.00002 2.65696 1.88112 2.35888 2.40767 2.40039 2.76381 2.62346 1.93293 2.75356 1.93086 1.92553 2.62401 1.92474 1.92674 2.96107 2.88809 2.11421 2.08763 2.08402 2.82566 2.56713 2.07654 2.82930 2.07590 1.90579 2.13332 2.04583 2.09726 2.02124 2.02804 2.02278 2.13330 2.06791 2.08197 1.92564 1.88522 1.99314 1.96531 1.85326 1.84153 1.98506 1.94131 1.86645 1.90112 1.87714 1.88920 2.12308 1.96116 2.19889 2.14329 2.14943 1.99046 2.11686 2.09535 2.07098 2.11339 2.07072 2.09908 2.12903 2.15390 2.00026 0.02540 -3.10553 1.91459 -2.21433 -0.15494 -1.10226 1.05201 3.11140 0.04302 -3.10308 3.05628 -0.08982 -2.48537 -0.33038 1.71219 1.33453 -2.79367 -0.75110 -3.13930 0.00294 -0.00152 3.14072 -2.91096 1.19623 -0.84757 1.26447 -0.91153 -2.95532 -0.74250 -2.91850 1.32089 -2.90843 0.24438 -0.77767 2.37514 1.23638 -1.89400 0.00967 -3.13278 -3.12740 0.01334 -3.14000 0.00149 0.00244 -3.13926 0.00810 -3.13416 -3.13339 0.00754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000026 0.005563 0.001312 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.312775e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 10 23 10 11 14 9 11 18 8 19 20 14 24 25 9 10 15 16 17 12 13 21 14 22 1.4062 0.9955 1.2482 1.274 1.2702 1.4624 1.3883 1.0229 1.4572 1.0218 1.019 1.3886 1.0185 1.0196 1.5671 1.5283 1.1188 1.1047 1.1028 1.4953 1.3585 1.0989 1.4973 1.0985 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 11 8 8 19 14 14 24 6 6 6 9 9 10 5 5 5 8 8 16 1 1 2 3 3 5 11 11 13 12 12 14 4 4 7 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 11 18 18 19 20 20 24 25 25 9 10 15 10 15 15 8 16 17 16 17 17 2 8 8 5 12 12 13 21 21 14 22 22 7 13 13 109.1861 122.236 117.2104 120.1665 115.7902 116.1684 115.8711 122.2314 118.4889 119.2793 110.326 108.0224 114.205 112.6061 106.1806 105.5047 113.7357 111.2312 106.953 108.9186 107.5372 108.2501 121.6365 112.3552 126.0047 122.7991 123.1597 114.0407 121.2843 120.0528 118.6629 121.0888 118.6486 120.2626 121.987 123.4115 114.6014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 11 11 11 18 18 18 9 9 18 18 19 19 19 20 20 20 24 24 25 25 6 6 6 10 10 10 15 15 15 6 6 9 9 15 15 3 3 5 5 11 11 21 21 12 12 22 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 10 10 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 2 8 8 16 17 8 16 17 3 12 3 12 9 10 15 9 10 15 4 13 4 13 5 16 17 5 16 17 5 16 17 1 2 1 2 1 2 13 21 13 21 14 22 14 22 4 7 4 1.4435 -177.9069 109.6098 -126.968 -8.9557 -63.2515 60.1707 178.183 2.4551 -177.7957 175.1108 -5.14 -142.5539 -19.0778 97.9523 76.4229 -160.1011 -43.0709 -179.8707 0.1666 -0.0871 179.9502 -166.7596 68.5674 -48.5295 72.4678 -52.2053 -169.3022 -42.5137 -167.1868 75.7163 -166.6103 14.0734 -44.5267 136.157 70.8627 -108.4537 0.5455 -179.5049 -179.2027 0.7469 -179.9074 0.0873 0.1423 -179.8629 0.4656 -179.5723 -179.529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.09259999999995 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269021 0.000000 4.453343 5.674818 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13230 0.85941 0.95344 0.86515 1.20239 1.03929 1.23241 0.41957 0.22537 0.46293 1.13250 0.85917 0.97862 0.83323 1.08120 1.26891 1.04134 0.28066 0.38122 0.33118 1.13243 0.85927 0.97020 0.83468 1.29676 1.06140 1.05381 0.44820 0.26011 0.32550 1.13244 0.85927 0.97137 0.83250 1.29893 1.05714 1.05368 0.45539 0.25403 0.32473 1.15914 0.83114 0.82473 0.70365 0.97707 1.03818 1.10812 0.12753 0.23932 0.35804 1.15941 0.83094 0.84487 0.81840 0.97025 0.95678 1.13367 0.22745 0.17480 0.42523 1.15913 0.83126 0.82815 0.72701 0.99442 1.04499 1.10553 0.22801 0.29663 0.41269 1.17429 0.81410 0.73701 0.56676 0.84277 0.84713 0.93714 -0.01774 0.09461 0.16565 1.17426 0.81420 0.73590 0.62658 0.80195 0.93688 0.92469 0.07574 0.19363 0.15820 1.17459 0.81390 0.81137 0.21593 0.79209 0.92009 0.75094 0.12360 0.12239 0.15092 1.17447 0.81415 0.79442 0.17182 0.89101 0.84708 0.78802 0.08937 0.07059 0.10796 1.17441 0.81396 0.76289 0.54405 0.91414 0.88212 0.81815 0.05473 0.15379 0.18857 1.17441 0.81402 0.76433 0.51995 0.91316 0.88246 0.82092 0.04063 0.14816 0.18886 1.17450 0.81415 0.79580 0.17808 0.88487 0.84726 0.78445 0.11124 0.07748 0.10317 0.51713 0.21286 0.51384 0.22742 0.51158 0.23157 0.49832 0.18817 0.50930 0.22198 0.50980 0.22341 0.51447 0.23300 0.51424 0.23366 0.47783 0.14104 0.49507 0.18649 0.49167 0.17530 -1.6654 1.0408 2.2940 3.0198 -78.2263 -82.0766 -78.9666 -4.2462 -1.5224 -2.3752 1.5302 -2.3201 0.7899 -4.2462 -1.5224 -2.3752 -213.4227 -24.7619 -4.3460 32.7867 83.0301 115.7545 6.0824 -0.1267 9.2093 -0.8059 -4152.4927 -611.4751 -249.4741 -36.2726 -66.8793 -50.2155 -42.3713 2.7619 4.8018 -911.1223 -773.6939 -151.8626 -1.8551 11.5815 -19.9636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.09259999999995 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318819 0.000000 5.019095 6.261883 0.000000 6.614574 8.815678 5.182852 0.000000 2.822038 4.421585 2.338085 5.142830 0.000000 3.665736 2.754052 4.699817 8.738156 3.782342 0.000000 8.135544 10.135059 5.157079 2.325961 6.087381 9.461877 0.000000 2.438823 2.477162 3.889065 7.376531 2.537579 1.457151 8.271956 0.000000 2.864681 3.663925 2.863738 6.595751 1.462426 2.483013 7.399893 1.567068 0.000000 1.406237 1.248210 5.081652 7.645227 3.188996 2.415947 8.910598 1.528253 2.575346 0.000000 4.073189 5.669942 1.273997 4.394817 1.388304 4.671217 4.915348 3.549306 2.496402 4.431367 0.000000 4.611451 6.561452 2.437861 2.899991 2.419691 5.994192 3.687185 4.729800 3.806053 5.319421 1.495345 0.000000 5.935432 7.839605 2.899174 2.439175 3.681246 7.075874 2.429189 5.892391 4.970927 6.598577 2.488211 1.358462 0.000000 6.815228 8.882861 4.395780 1.270180 4.904328 8.411361 1.388574 7.145654 6.288137 7.664853 3.874445 2.487518 1.497258 0.000000 2.741232 3.070882 3.631704 6.920147 2.629571 2.170688 7.717480 1.118818 2.164394 2.121661 3.324871 4.378783 5.430802 6.646750 0.000000 3.019022 3.660659 3.682809 7.144250 2.128184 2.797736 8.073686 2.190583 1.104710 2.754831 3.266401 4.464306 5.668148 6.925548 3.072580 0.000000 3.930763 4.491176 2.370735 6.903341 2.072547 2.618468 7.362116 2.171041 1.102823 3.492300 2.533318 4.010415 4.967462 6.397681 2.567486 1.788760 0.000000 2.218472 4.219735 3.246029 4.883298 1.022867 4.246500 6.200378 2.875581 2.133762 3.015054 2.097816 2.559090 3.915561 4.903270 2.977987 2.527007 2.988104 0.000000 3.855472 2.302903 5.687347 9.484535 4.586156 1.021786 10.329605 2.112559 3.337010 2.463664 5.574316 6.827638 7.953704 9.239585 2.778332 3.490842 3.610925 4.895172 0.000000 4.508759 3.713803 4.535077 8.964694 4.148073 1.018965 9.443034 2.114519 2.893357 3.333024 4.773386 6.163788 7.106500 8.502484 2.471557 3.369247 2.634544 4.782418 1.729438 0.000000 4.214349 6.372573 3.404716 2.569967 2.630403 6.277163 4.041538 4.902700 4.091936 5.171938 2.255951 1.098850 2.117758 2.677618 4.610302 4.618329 4.554467 2.319671 7.008382 6.605013 0.000000 6.525417 8.231167 2.569447 3.405947 4.041180 7.102466 2.647605 6.074864 5.127935 6.995514 2.680086 2.117329 1.098518 2.259719 5.591592 5.879459 4.884636 4.510329 8.038121 6.979947 3.088167 0.000000 0.995460 2.391380 5.990817 7.108024 3.758226 4.376623 8.802434 3.300772 3.812225 1.971936 4.995839 5.387953 6.704065 7.453070 3.608955 3.819674 4.889745 3.037226 4.372873 5.282387 4.844848 7.372168 0.000000 8.499915 10.372793 4.941889 3.247079 6.246347 9.431289 1.018531 8.345203 7.448102 9.140583 4.958046 3.959119 2.603531 2.115220 7.777372 8.161681 7.259453 6.517930 10.341566 9.306570 4.544085 2.377487 9.242076 0.000000 8.855194 10.921114 6.159613 2.554196 6.959951 10.389072 1.019600 9.159406 8.313515 9.710999 5.850468 4.540890 3.367099 2.078065 8.592583 8.961602 8.329917 6.980508 11.233225 10.402005 4.728996 3.666250 9.456548 1.758629 0.000000 1.5757877 0.2317221 0.2076273 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 4895 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.219515858102 -736.991438040313 0.228077817789 -737.469842216971 -0.478404176658 -737.489344661012 -0.019502444040 -737.590721588689 -0.101376927677 -737.602017194063 -0.011295605374 -737.603488720065 -0.001471526003 -737.603623057526 -0.000134337461 -737.603637107158 -0.000014049632 -737.603638621663 -0.000001514505 -737.603702343692 -0.000063722029 -737.603702398544 -0.000000054852 -737.603702468537 -0.000000069994 -737.603702522342 -0.000000053804 -737.603702539351 -0.000000017010 -737.603702539630 -0.000000000278 -737.603702539658 -0.000000000028 -737.603702539687 -0.000000000030 -737.603702540 18 7.352321099379e+02 -3.467108143239e+03 1.124992362892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.55210779e-01 4.09500173e-01 9.02513339e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.026354026 -0.001533648 0.017800137 0.028739414 -0.019621167 -0.018595416 0.010126458 0.051152178 0.031197500 -0.004856356 -0.049554659 -0.032196650 -0.004832218 0.005880246 -0.002292640 0.008434440 0.011842443 -0.001782507 -0.016008913 0.003758565 0.007523925 0.011288388 0.002509359 0.011541285 -0.001142018 -0.006541279 -0.006552596 -0.008509076 0.020660253 -0.002255966 -0.008607518 -0.050601169 -0.029387294 0.015604184 0.006607292 -0.000884169 -0.013366105 -0.005124113 0.000517549 0.005298379 0.040523034 0.025981146 -0.017243224 -0.003399815 0.003570825 0.009857150 0.001087525 -0.001932306 0.000172014 0.005158356 0.003797674 -0.003374084 -0.003148191 -0.000162834 0.010922220 -0.006809425 0.002749201 -0.000012770 0.011526330 -0.005281206 -0.005090449 -0.007944104 -0.003722947 0.005179755 0.007701525 0.003713192 0.003232079 -0.011980313 -0.001683057 0.003300103 0.002795428 0.000894745 -0.002757827 -0.004944649 -0.002557589 0.051152178 0.015839217 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -737.629666197188 -737.629701226294 -0.000035029106 -737.629700781334 0.000000444960 -737.629701542880 -0.000000761545 -737.629701638063 -0.000000095183 -737.629701663713 -0.000000025650 -737.629701664387 -0.000000000675 -737.629701664432 -0.000000000045 -737.629701664452 -0.000000000020 -737.629701664456 -0.000000000004 -737.629701664 10 7.343198096490e+02 -3.425358601241e+03 1.104697450208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837958 -18.793031 -18.736492 -18.734164 -14.031975 -14.030457 -13.986673 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13235 0.85941 0.95055 0.89010 1.17907 1.01732 1.25392 0.41962 0.24019 0.50185 1.13255 0.85914 0.97899 0.85004 1.06905 1.27207 1.03208 0.23191 0.42450 0.37574 1.13252 0.85921 0.97216 0.85655 1.30002 1.02727 1.04994 0.46979 0.22938 0.39063 1.13252 0.85920 0.97408 0.85366 1.30411 1.02799 1.04258 0.47239 0.22297 0.38326 1.15917 0.83113 0.82465 0.72503 0.96258 0.99886 1.14787 0.11052 0.16530 0.45100 1.15916 0.83136 0.81673 0.77335 0.92875 0.95716 1.23083 0.17653 0.20581 0.56814 1.15915 0.83127 0.82718 0.73423 0.98129 0.99239 1.16065 0.21678 0.20317 0.51900 1.17436 0.81414 0.73597 0.56210 0.86571 0.81529 0.91714 -0.00666 0.05175 0.16736 1.17432 0.81420 0.73477 0.62886 0.78891 0.93605 0.91103 0.05140 0.18868 0.16346 1.17471 0.81392 0.81442 0.23741 0.81997 0.88400 0.70828 0.08154 0.12004 0.17326 1.17454 0.81417 0.79310 0.21008 0.88154 0.86222 0.74889 0.07834 0.03137 0.15817 1.17444 0.81400 0.76237 0.54640 0.91055 0.93544 0.74756 0.04389 0.13302 0.21807 1.17444 0.81406 0.76342 0.52370 0.90813 0.93388 0.75361 0.03181 0.12198 0.22446 1.17458 0.81417 0.79504 0.21713 0.87304 0.86392 0.74012 0.10371 0.03287 0.15559 0.50642 0.24337 0.51126 0.24599 0.50514 0.23225 0.48799 0.17557 0.48969 0.19208 0.49928 0.21246 0.50719 0.23902 0.50732 0.24075 0.46874 0.13840 0.49246 0.18824 0.48775 0.17470 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 O O O O N N N C C C C C C C H H H H H H H H H H H -0.444368 -0.226069 -0.287457 -0.272776 -0.376093 -0.647829 -0.625111 -0.097148 -0.391697 0.172446 0.247580 -0.285750 -0.249503 0.229836 0.250215 0.242748 0.262613 0.336445 0.318225 0.288258 0.253790 0.251935 0.392862 0.319297 0.337551 0.00000 -2.19686707e-01 5.23483651e-02 4.27161262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5584 0.1331 1.0857 1.2281 -71.7178 -84.2568 -81.0503 -12.2376 -3.6285 4.9640 7.2905 -5.2486 -2.0420 -12.2376 -3.6285 4.9640 -219.4596 -36.1430 -9.6712 36.0259 95.3122 45.7128 5.5122 -2.5276 -0.7067 11.3899 -4461.5275 -676.8718 -174.1715 -106.4574 -151.1257 -64.5115 22.8460 19.2240 -5.0825 -998.7408 -894.4085 -144.7192 87.9363 0.4427 15.0194 0 -737.6297017 4.597E-9 4.811E-5 5.4203294,-3.9021731,-1.5181564,-9.0983475,-2.6976692,3.69063 C01 [X(C7H11N3O4)] -0.2196867 0.0523484 0.4271613 @ 0.000136254 0.000075320 0.000026771 0.000037457 0.000030886 -0.000027090 -0.000017232 0.000121779 0.000036133 0.000000804 -0.000066345 -0.000014224 -0.000012495 -0.000024932 -0.000011214 -0.000024838 -0.000006977 0.000015975 -0.000002550 -0.000003957 0.000003016 -0.000025157 -0.000075976 0.000022609 0.000077211 0.000047090 0.000034195 -0.000186277 -0.000141957 0.000001105 0.000013016 -0.000158442 -0.000046176 0.000037136 0.000035464 -0.000000539 -0.000045395 -0.000022510 0.000006524 0.000012400 0.000098247 0.000008464 0.000005041 0.000032483 -0.000039626 -0.000003839 0.000023909 -0.000013432 -0.000013092 -0.000016303 -0.000010106 -0.000025759 0.000003199 0.000020842 0.000021582 0.000008508 -0.000020202 0.000019879 0.000023022 0.000015995 -0.000011012 0.000000164 0.000001936 0.000012609 -0.000005675 0.000001705 -0.000018016 0.000027837 -0.000012225 -0.000000514 0.000001920 0.000003637 0.000012787 -0.000006752 -0.000004072 190.09259999999995 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146314 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.09259999999995 0 1 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3122.inp" -scrdir="/scratch/" chk=000146314-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 000146314 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000050 0.101853 0.034425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.661863e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 848.7116688492 162 380 162 53 53 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 25 25 25 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 0 190.09259999999995 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318819 0.000000 5.019095 6.261883 0.000000 6.614574 8.815678 5.182852 0.000000 2.822038 4.421585 2.338085 5.142830 0.000000 3.665735 2.754052 4.699817 8.738156 3.782342 0.000000 8.135543 10.135059 5.157079 2.325961 6.087380 9.461877 0.000000 2.438823 2.477163 3.889064 7.376531 2.537579 1.457151 8.271956 0.000000 2.864681 3.663925 2.863738 6.595751 1.462426 2.483012 7.399893 1.567067 0.000000 1.406236 1.248210 5.081652 7.645227 3.188996 2.415948 8.910597 1.528253 2.575347 0.000000 4.073189 5.669942 1.273996 4.394817 1.388304 4.671217 4.915348 3.549306 2.496402 4.431367 0.000000 4.611451 6.561451 2.437861 2.899991 2.419691 5.994192 3.687185 4.729800 3.806053 5.319421 1.495346 0.000000 5.935432 7.839604 2.899173 2.439175 3.681245 7.075873 2.429189 5.892391 4.970927 6.598576 2.488211 1.358462 0.000000 6.815227 8.882860 4.395780 1.270180 4.904328 8.411361 1.388574 7.145654 6.288136 7.664853 3.874445 2.487518 1.497258 0.000000 2.741231 3.070881 3.631704 6.920148 2.629572 2.170688 7.717480 1.118817 2.164394 2.121661 3.324871 4.378784 5.430802 6.646750 0.000000 3.019022 3.660659 3.682809 7.144251 2.128184 2.797735 8.073686 2.190583 1.104711 2.754831 3.266401 4.464306 5.668148 6.925548 3.072580 0.000000 3.930763 4.491177 2.370735 6.903341 2.072547 2.618469 7.362115 2.171041 1.102822 3.492301 2.533318 4.010415 4.967461 6.397681 2.567486 1.788761 0.000000 2.218472 4.219735 3.246029 4.883298 1.022867 4.246499 6.200378 2.875580 2.133763 3.015053 2.097817 2.559090 3.915561 4.903271 2.977987 2.527007 2.988104 0.000000 3.855471 2.302903 5.687347 9.484536 4.586157 1.021787 10.329605 2.112560 3.337010 2.463665 5.574316 6.827638 7.953704 9.239585 2.778332 3.490842 3.610926 4.895172 0.000000 4.508759 3.713803 4.535077 8.964695 4.148073 1.018965 9.443034 2.114519 2.893356 3.333024 4.773386 6.163788 7.106500 8.502484 2.471557 3.369246 2.634544 4.782418 1.729438 0.000000 4.214349 6.372573 3.404716 2.569967 2.630402 6.277163 4.041537 4.902700 4.091936 5.171938 2.255951 1.098850 2.117757 2.677617 4.610303 4.618330 4.554467 2.319671 7.008382 6.605013 0.000000 6.525417 8.231166 2.569447 3.405947 4.041180 7.102466 2.647606 6.074863 5.127935 6.995514 2.680086 2.117329 1.098519 2.259720 5.591592 5.879459 4.884635 4.510329 8.038121 6.979947 3.088166 0.000000 0.995460 2.391380 5.990816 7.108024 3.758226 4.376623 8.802433 3.300772 3.812226 1.971936 4.995839 5.387953 6.704065 7.453069 3.608955 3.819673 4.889746 3.037225 4.372873 5.282387 4.844848 7.372167 0.000000 8.499915 10.372793 4.941890 3.247078 6.246346 9.431289 1.018530 8.345203 7.448102 9.140583 4.958046 3.959119 2.603532 2.115220 7.777373 8.161682 7.259453 6.517931 10.341566 9.306571 4.544084 2.377488 9.242075 0.000000 8.855193 10.921114 6.159613 2.554195 6.959950 10.389072 1.019600 9.159405 8.313514 9.710999 5.850468 4.540890 3.367099 2.078065 8.592584 8.961602 8.329916 6.980508 11.233225 10.402004 4.728996 3.666250 9.456547 1.758629 0.000000 C7H11N3O4 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 0 190.09259999999995 AuxInfo=1/0/N:13,12,9,8,14,11,10,6,7,5,4,3,1,2/CRV:1.3,2.3,5.3,6.3,7.3,11.1,12.1,14.1/rA:25OO1O1O1NNNCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s5s8;s1s2s8;s3s5;s11;s12;s4s7s13;s8;s9;s9;s5;s6;s6;s12;s13;s1;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5757878 0.2317221 0.2076273 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= 5671 NPrTT= 29247 LenC2= 4895 LenP2D= 16364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.25D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 156 156 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -737.247238082229 -737.330001214704 -0.082763132475 -737.417441896444 -0.087440681740 -736.776278727820 0.641163168625 -737.585995432532 -0.809716704712 -737.626099999344 -0.040104566812 -737.629497329031 -0.003397329687 -737.629678858122 -0.000181529092 -737.629739124455 -0.000060266333 -737.629744322101 -0.000005197646 -737.629699724658 0.000044597443 -737.629699051260 0.000000673397 -737.629699943434 -0.000000892174 -737.629699925356 0.000000018078 -737.629699948968 -0.000000023612 -737.629699950223 -0.000000001255 -737.629699950299 -0.000000000076 -737.629699950322 -0.000000000023 -737.629699950320 0.000000000002 -737.629699950 19 7.343198188133e+02 -3.425358700300e+03 1.104697512688e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.41D-15 1.28D-09 XBig12= 3.66D+02 1.33D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.41D-15 1.28D-09 XBig12= 1.26D+02 3.79D+00. 75 vectors produced by pass 2 Test12= 7.41D-15 1.28D-09 XBig12= 2.88D-01 9.52D-02. 75 vectors produced by pass 3 Test12= 7.41D-15 1.28D-09 XBig12= 2.05D-04 1.91D-03. 57 vectors produced by pass 4 Test12= 7.41D-15 1.28D-09 XBig12= 3.85D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 7.41D-15 1.28D-09 XBig12= 2.63D-12 2.29D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.28D-09 XBig12= 5.36D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 365 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.446 3.119 110.134 9.953 7.395 61.200 305.838 26.446 223.585 26.207 27.390 96.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT904S 2017-07-21T02:14:37.000+02:00 -18.83796 -18.79303 -18.73649 -18.73417 -14.03197 -14.03045 -13.98667 -10.06052 -10.01312 -10.00652 -9.96991 -9.94304 -9.92860 -9.92787 -1.04245 -0.96337 -0.94824 -0.94626 -0.85301 -0.83385 -0.82145 -0.73326 -0.69502 -0.64235 -0.60254 -0.56354 -0.54379 -0.52273 -0.49561 -0.49209 -0.47679 -0.46135 -0.44213 -0.41956 -0.41576 -0.40727 -0.39758 -0.38318 -0.37566 -0.37303 -0.36758 -0.35393 -0.34484 -0.33650 -0.32982 -0.30253 -0.26040 -0.25115 -0.23427 -0.22526 -0.21296 -0.20673 -0.19153 -0.10419 -0.07461 -0.00169 0.01414 0.04853 0.04865 0.05743 0.07342 0.09465 0.10555 0.10699 0.11131 0.13531 0.14100 0.14598 0.15433 0.16370 0.17641 0.18543 0.19664 0.20675 0.21384 0.23280 0.24264 0.26134 0.26836 0.27032 0.28213 0.28986 0.30205 0.32154 0.32459 0.33856 0.34717 0.36291 0.37048 0.37243 0.37830 0.39101 0.40963 0.41414 0.42837 0.43161 0.45491 0.46462 0.47620 0.49481 0.50051 0.50480 0.51309 0.52115 0.55534 0.56530 0.57808 0.59637 0.61395 0.63350 0.65954 0.70730 0.71350 0.74685 0.75839 0.75986 0.76541 0.77543 0.79072 0.80175 0.80693 0.82586 0.83787 0.85801 0.87015 0.89992 0.91535 0.94220 0.95097 0.96520 0.98547 1.00986 1.04380 1.07934 1.09416 1.14003 1.16620 1.19136 1.23101 1.28464 1.29914 1.35680 1.39104 1.45671 1.56116 1.66476 1.67916 1.69788 22.28923 22.35810 22.46070 22.54628 22.55072 22.60958 22.70615 31.44186 31.46920 31.49508 41.42536 41.50365 41.54828 41.55767 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 O O O O N N N C C C C C C C H H H H H H H H H H H -0.444361 -0.226068 -0.287440 -0.272775 -0.376063 -0.647831 -0.625117 -0.097201 -0.391710 0.172475 0.247544 -0.285739 -0.249504 0.229847 0.250246 0.242752 0.262617 0.336434 0.318216 0.288255 0.253784 0.251939 0.392862 0.319293 0.337549 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 O O O O N N N C C C C C C C -0.051499 -0.226068 -0.287440 -0.272775 -0.039630 -0.041359 0.031724 0.153044 0.113658 0.172475 0.247544 -0.031955 0.002435 0.229847 0.00000 -2.23420618e-01 -6.14806232e-02 -4.23974627e-01 1.87446301e+02 3.11942335e+00 1.10134138e+02 9.95318567e+00 7.39471782e+00 6.12000283e+01 -14.1701 -4.5337 -0.0013 -0.0013 -0.0009 0.5465 21.1891 38.9148 46.1224 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 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 20.0275 38.8965 46.1054 53.5042 66.7040 109.5632 152.1349 161.0543 211.7843 226.9912 252.8171 277.4331 295.5051 313.9239 340.6627 417.2933 476.5485 496.9413 500.2551 544.3912 559.0073 575.0480 578.9687 617.7997 643.0896 662.8194 684.6667 701.1545 738.8037 781.2172 887.6661 910.1533 917.9832 990.5956 991.7971 1026.8003 1050.0272 1052.5346 1077.7147 1136.4997 1179.6507 1186.2503 1217.0386 1235.7807 1268.5567 1287.3152 1306.5740 1336.1560 1353.0552 1379.9937 1456.2473 1488.6845 1583.2717 1591.2721 1610.6044 1628.1750 1672.9894 1674.0517 2873.8680 3020.4348 3094.5992 3115.0190 3119.8675 3508.5822 3517.5659 3520.5865 3538.0925 3650.9415 3676.1776 5.1397 7.7938 6.2332 7.2269 6.8330 5.0581 5.4389 2.6519 5.3913 1.4014 3.2741 3.4369 5.8112 2.7650 3.5321 3.8087 3.2779 1.2280 1.3279 3.1748 1.5502 2.7279 2.5190 1.8489 1.7510 1.5692 3.2968 3.0430 8.8181 3.3281 3.3754 2.2598 2.4802 1.4818 1.6590 3.1132 2.9327 1.9884 3.8265 1.4489 1.6248 1.6132 1.4009 1.6935 1.6908 1.2194 1.5413 1.5073 3.4927 1.7270 1.1071 1.8751 2.4436 5.9023 1.3052 1.8849 5.7074 4.2449 1.0799 1.0616 1.1030 1.0944 1.0891 1.0457 1.0643 1.0449 1.0775 1.1003 1.1045 0.0012 0.0069 0.0078 0.0122 0.0179 0.0358 0.0742 0.0405 0.1425 0.0425 0.1233 0.1559 0.2990 0.1605 0.2415 0.3908 0.4386 0.1787 0.1958 0.5543 0.2854 0.5315 0.4975 0.4158 0.4267 0.4062 0.9105 0.8814 2.8359 1.1967 1.5670 1.1029 1.2314 0.8567 0.9615 1.9339 1.9051 1.2978 2.6185 1.1026 1.3322 1.3375 1.2225 1.5238 1.6031 1.1906 1.5502 1.5855 3.7674 1.9378 1.3832 2.4484 3.6090 8.8056 1.9948 2.9441 9.4119 7.0089 5.2549 5.7061 6.2234 6.2565 6.2460 7.5846 7.7586 7.6307 7.9473 8.6413 8.7946 0.7282 0.1872 4.1971 10.4464 7.8280 17.4296 3.5579 2.8524 3.5524 19.3294 4.8705 10.7962 1.0352 5.2123 8.9522 19.1184 33.4082 249.5457 97.3889 12.6483 142.0228 58.9865 50.1907 89.1904 26.6428 150.2252 75.3066 6.7546 27.1557 22.9507 0.2482 0.1607 1.1940 32.8275 47.1609 7.2695 250.7365 2.7556 6.8868 6.7587 4.1130 18.0148 78.3947 9.8777 17.4379 0.5508 65.8193 12.0052 317.4491 3.2161 30.5782 343.5726 138.8673 107.5578 188.4328 210.9498 8.9904 179.4685 41.6050 35.1936 4.4463 0.5853 3.2526 16.7211 39.5827 60.8573 67.5270 19.7086 29.3239 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.04 0.08 0.02 0.24 -0.08 -0.04 0.06 0.01 0.04 -0.16 0.00 -0.01 -0.22 0.09 0.03 0.03 -0.09 -0.02 0.26 0.08 0.02 -0.04 -0.02 -0.03 -0.15 0.06 0.01 0.07 -0.03 -0.02 -0.09 -0.02 0.00 -0.12 -0.06 -0.02 0.06 -0.04 0.00 0.04 0.17 0.06 -0.10 -0.09 -0.09 -0.10 -0.03 -0.02 -0.21 0.02 0.00 -0.28 0.11 0.04 0.16 0.14 0.04 -0.03 0.03 0.03 -0.29 -0.11 -0.04 0.23 0.00 0.00 0.04 -0.14 -0.04 0.43 -0.09 -0.01 0.26 0.15 0.03 -0.12 0.14 -0.14 0.03 0.05 0.16 -0.25 -0.21 -0.09 0.21 -0.02 0.14 -0.06 -0.03 -0.11 0.20 -0.06 -0.15 0.06 0.03 -0.03 0.07 -0.04 0.12 0.05 0.11 -0.05 -0.01 0.00 0.14 -0.15 -0.04 0.09 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