Gaussian 09 GINC-KIMIK2022 CBGUSER 000101408 EM64L-G09RevD.01 27-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 151.03946099999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24272.inp" -scrdir="/scratch/" chk=000101408.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 000101408 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 31 16 16 14 14 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 1 1 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 (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 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 10 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.6332 1.5122 1.6735 1.68 1.4168 1.4634 1.4619 1.4665 1.4658 1.0954 1.0944 1.0939 1.0956 1.0934 1.0944 1.0942 1.0951 1.0954 1.0953 1.095 1.0945 1.093 1.0931 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 1 1 8 4 4 4 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 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 9 9 9 10 10 10 10 10 10 3 4 5 4 5 5 10 6 7 7 8 9 9 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 110.5036 106.0436 104.545 115.1208 113.3849 106.455 119.949 118.8367 118.431 109.7394 116.9876 116.9751 108.7963 111.0924 110.6877 111.7652 106.5564 108.6241 107.9176 111.0033 112.1001 110.3436 108.4786 106.5467 108.1654 110.6402 111.1406 111.318 108.0357 106.5905 108.9519 111.38 111.2247 110.2929 109.0061 106.7056 108.0715 108.4003 110.8382 110.0787 108.5879 108.5327 110.3361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 23 24 25 11 12 13 11 12 13 14 15 16 14 15 16 17 18 19 17 18 19 20 21 22 20 21 22 -65.3968 59.9937 172.2725 50.948 -86.4876 173.4528 36.0172 -59.9934 162.571 -171.9891 56.3349 67.5837 -64.0922 -60.0053 168.3187 154.1312 35.0489 -87.2979 165.0328 46.8602 -73.4624 -54.163 -172.3356 67.3418 -163.3979 75.1135 -45.512 55.6179 -65.8707 173.5037 52.5089 -67.5159 170.837 -172.1718 67.8035 -53.8436 -170.3738 67.8077 -52.0869 54.3006 -67.5179 172.5875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 150 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= 4465 NPrTT= 21575 LenC2= 4338 LenP2D= 14597. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.62D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00177 0.00371 0.00776 0.00859 0.00993 0.01297 0.01602 0.01979 0.02315 0.07189 0.07219 0.07282 0.07325 0.07501 0.07516 0.07578 0.07615 0.08915 0.10240 0.10756 0.11718 0.12182 0.14911 0.15452 0.15766 0.15966 0.15999 0.16000 0.16000 0.16001 0.16016 0.16030 0.16045 0.16070 0.16169 0.16233 0.16583 0.17174 0.21518 0.21806 0.22644 0.24053 0.24293 0.24724 0.34120 0.34157 0.34191 0.34203 0.34227 0.34270 0.34296 0.34321 0.34329 0.34395 0.34420 0.34439 0.34476 0.34575 0.34899 0.35742 0.36199 0.36360 0.36622 0.36940 0.38725 0.41168 0.44076 0.68275 RFO step: Lambda=-5.83530591D-08. 1 2 3 0.00238341 0.00000415 0.00000000 0.00000282 0.00000043 0.00000043 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 A38 A39 A40 A41 A42 A43 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 3.32380 3.02915 3.27881 3.28390 2.79076 2.77947 2.78144 2.78945 2.78923 2.09377 2.08340 2.09772 2.09372 2.09817 2.08408 2.08402 2.09862 2.09166 2.09214 2.09925 2.07792 2.08130 2.08845 2.09050 1.95842 1.92378 1.68760 1.93330 2.14508 1.79464 2.03511 2.11794 2.09136 2.04086 2.06434 2.11869 2.00374 1.91882 1.91675 1.94877 1.89275 1.88992 1.89570 1.92044 1.94916 1.90361 1.89030 1.89913 1.90048 1.92228 1.95626 1.90590 1.89555 1.89122 1.89130 1.89882 1.95693 1.91436 1.88992 1.89345 1.90918 1.84090 1.93510 1.92930 1.92816 1.91484 1.91450 -0.49560 1.66792 -2.75920 0.89060 -1.96935 3.06857 0.20863 -0.89305 2.53019 -2.94428 0.67871 1.21042 -1.44978 -0.97970 2.64329 2.78646 0.69894 -1.42813 2.38662 0.30537 -1.79854 -1.02884 -3.11009 1.06919 -2.30600 1.87733 -0.22403 1.10508 -0.99476 -3.09613 0.47051 -1.64196 2.54531 -3.12159 1.04913 -1.04679 -2.56791 1.62538 -0.49933 1.03956 -1.05033 3.10814 -0.00011 0.00006 0.00000 0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00027 0.00023 0.00014 0.00031 -0.00018 -0.00018 -0.00006 -0.00004 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00015 0.00008 0.00015 0.00006 0.00010 -0.00022 0.00047 -0.00003 -0.00004 0.00014 -0.00026 -0.00032 0.00003 -0.00001 0.00007 0.00015 -0.00011 -0.00004 -0.00007 -0.00006 0.00014 0.00005 -0.00003 0.00008 -0.00018 -0.00006 0.00021 -0.00013 -0.00001 -0.00002 0.00000 -0.00015 0.00023 -0.00003 -0.00002 0.00001 -0.00004 -0.00003 0.00005 0.00008 0.00007 -0.00004 -0.00013 0.00373 0.00375 0.00359 -0.00021 -0.00051 -0.00031 -0.00061 -0.00031 -0.00061 -0.00077 0.00050 -0.00075 0.00052 -0.00069 0.00058 -0.00165 -0.00174 -0.00167 0.00103 0.00114 0.00108 0.00129 0.00139 0.00134 -0.00001 -0.00002 0.00009 -0.00026 -0.00027 -0.00017 0.00255 0.00246 0.00241 0.00128 0.00118 0.00114 -0.00261 -0.00263 -0.00271 -0.00131 -0.00133 -0.00141 -0.00020 -0.00005 -0.00012 0.00002 0.00003 0.00004 -0.00003 0.00008 0.00009 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 -0.00004 0.00002 -0.00005 -0.00002 0.00008 0.00007 -0.00001 -0.00006 -0.00018 -0.00005 -0.00010 0.00005 0.00002 0.00000 -0.00004 -0.00003 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00002 0.00006 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 0.00004 -0.00004 -0.00005 0.00004 0.00001 0.00001 0.00006 0.00016 0.00013 0.00004 0.00006 0.00016 0.00018 0.00008 0.00010 -0.00071 0.00010 -0.00071 0.00009 -0.00067 0.00013 0.00001 -0.00003 0.00002 -0.00012 -0.00011 -0.00012 -0.00012 -0.00011 -0.00013 -0.00022 -0.00020 -0.00019 -0.00022 -0.00020 -0.00020 0.00045 0.00045 0.00046 -0.00028 -0.00028 -0.00028 -0.00089 -0.00086 -0.00086 -0.00009 -0.00006 -0.00006 -0.00046 0.00017 0.00002 0.00033 -0.00015 -0.00013 -0.00009 0.00004 0.00010 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00010 0.00013 0.00011 0.00007 0.00004 -0.00025 0.00056 0.00004 -0.00005 0.00008 -0.00044 -0.00036 -0.00007 0.00004 0.00008 0.00015 -0.00016 -0.00007 -0.00007 -0.00006 0.00008 0.00006 -0.00001 0.00009 -0.00016 0.00000 0.00018 -0.00013 -0.00002 -0.00004 0.00001 -0.00018 0.00022 -0.00001 -0.00003 0.00004 -0.00005 0.00001 0.00001 0.00003 0.00010 -0.00003 -0.00012 0.00379 0.00391 0.00371 -0.00017 -0.00045 -0.00015 -0.00043 -0.00023 -0.00051 -0.00148 0.00060 -0.00146 0.00061 -0.00136 0.00071 -0.00164 -0.00178 -0.00165 0.00091 0.00103 0.00096 0.00116 0.00128 0.00121 -0.00022 -0.00022 -0.00010 -0.00048 -0.00047 -0.00036 0.00300 0.00291 0.00287 0.00099 0.00090 0.00086 -0.00351 -0.00349 -0.00357 -0.00141 -0.00140 -0.00147 3.32334 3.02932 3.27883 3.28423 2.79062 2.77934 2.78135 2.78949 2.78933 2.09380 2.08342 2.09773 2.09372 2.09819 2.08408 2.08404 2.09864 2.09163 2.09211 2.09927 2.07793 2.08132 2.08843 2.09049 1.95833 1.92391 1.68771 1.93337 2.14512 1.79439 2.03566 2.11797 2.09131 2.04094 2.06389 2.11832 2.00367 1.91887 1.91683 1.94893 1.89259 1.88985 1.89564 1.92038 1.94924 1.90367 1.89029 1.89923 1.90032 1.92228 1.95644 1.90577 1.89553 1.89118 1.89131 1.89864 1.95715 1.91434 1.88989 1.89349 1.90913 1.84091 1.93511 1.92934 1.92827 1.91482 1.91438 -0.49181 1.67182 -2.75549 0.89043 -1.96979 3.06842 0.20820 -0.89328 2.52969 -2.94576 0.67930 1.20895 -1.44917 -0.98106 2.64400 2.78482 0.69716 -1.42978 2.38753 0.30641 -1.79758 -1.02768 -3.10881 1.07039 -2.30622 1.87712 -0.22413 1.10460 -0.99524 -3.09649 0.47351 -1.63905 2.54818 -3.12060 1.05003 -1.04592 -2.57142 1.62189 -0.50290 1.03815 -1.05173 3.10667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000017 0.009021 0.002383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048993e-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 1 1 2 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 10 6 7 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 1.7589 1.603 1.7351 1.7378 1.4768 1.4708 1.4719 1.4761 1.476 1.108 1.1025 1.1101 1.1079 1.1103 1.1028 1.1028 1.1105 1.1069 1.1071 1.1109 1.0996 1.1014 1.1052 1.1062 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 6 1 1 8 4 4 4 11 11 12 4 4 4 14 14 15 5 5 5 17 17 18 5 5 5 20 20 21 2 2 2 23 23 24 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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 7 7 7 1 1 1 6 6 6 1 1 1 9 9 9 1 1 1 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 6 7 6 7 6 7 8 9 8 9 8 9 23 24 25 11 12 13 11 12 13 14 15 16 14 15 16 17 18 19 17 18 19 20 21 22 20 21 -28.3957 95.5647 -158.0906 51.0274 -112.8352 175.8163 11.9537 -51.168 144.9694 -168.695 38.8871 69.3518 -83.0661 -56.1327 151.4493 159.6526 40.0462 -81.8256 136.7432 17.4966 -103.0486 -58.9484 -178.1949 61.2598 -132.1241 107.5633 -12.8358 63.3167 -56.9958 -177.395 26.958 -94.0774 145.8355 -178.854 60.1106 -59.9764 -147.1305 93.1275 -28.6098 59.5625 -60.1796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 151.03946099999996 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.633155 0.000000 1.512189 2.585339 0.000000 1.673524 2.641699 2.689998 0.000000 1.680028 2.620652 2.669439 2.686262 0.000000 2.702746 3.095888 4.016722 1.463444 3.213411 0.000000 2.695779 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0.03568 0.02184 -0.01291 0.08536 0.04856 0.04840 -0.07965 -0.05440 -0.02667 -0.02558 -0.00491 0.00466 -0.00090 -0.01806 0.03092 0.01943 -0.05183 -0.16625 0.05894 -0.05213 0.02763 0.01055 0.16118 -0.20828 -0.23480 -0.81463 -0.23654 0.09877 -0.01423 -0.03363 0.03752 0.74111 -0.30945 1.07116 -0.65280 -0.52693 -0.01480 -0.26303 0.10248 -0.37545 -0.30615 0.99174 0.20992 0.07750 -0.67104 -0.70613 -0.26178 0.04259 0.03519 -0.33815 -0.13740 0.09368 -0.23789 0.07684 -0.04031 -0.07305 -0.35264 -0.14766 0.05633 -0.24216 -0.26206 -0.16321 -0.37263 -0.07250 -0.07863 0.00129 0.01953 0.22375 -0.02992 0.09330 -0.72457 0.48391 0.31982 -0.22448 -0.25237 -0.88422 0.38367 -1.11027 -0.25551 0.25778 -0.63923 0.28716 0.35420 0.58635 -0.07301 0.43628 -0.62937 0.40494 -1.08186 -0.72998 -0.32222 0.96454 0.40602 -1.15246 -0.56483 -0.18979 0.03530 0.13923 -0.05038 -0.23780 -0.02381 -0.05098 -0.10986 0.06018 0.01512 -0.20465 0.00029 0.03381 -0.01897 0.00749 -0.00024 -0.00173 0.02594 -0.00059 0.00334 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74215 1.22745 0.95236 1.02818 1.02410 0.12137 1.83246 1.83007 1.83363 0.16492 0.16567 0.16436 0.59774 0.56704 0.60573 0.30670 0.28611 0.15595 1.13214 0.85964 0.91491 0.93470 1.07448 1.17164 1.25611 0.30214 0.38179 0.47551 1.13252 0.85918 0.95027 0.99373 1.19272 1.16836 1.03199 0.47182 0.45685 0.34938 1.15917 0.83114 0.80290 0.79890 1.00902 1.12836 0.96154 0.24985 0.36993 0.15893 1.15918 0.83114 0.80587 0.79286 0.93621 0.94019 1.21677 0.17639 0.14573 0.46559 1.17423 0.81432 0.73366 0.68160 0.96271 0.94063 0.79554 0.21695 0.19656 0.08520 1.17423 0.81435 0.73279 0.68421 0.81745 0.95516 0.92743 0.10091 0.20587 0.19503 1.17424 0.81433 0.73329 0.67990 0.92452 0.83130 0.93979 0.18667 0.12108 0.19580 1.17423 0.81433 0.73336 0.68175 0.86216 0.87400 0.96164 0.13972 0.14907 0.20461 1.17428 0.81441 0.74826 0.65781 0.73775 0.94589 0.98327 0.06577 0.19835 0.17995 0.51488 0.25781 0.51323 0.22172 0.51847 0.26444 0.51495 0.25858 0.52101 0.26240 0.51126 0.21132 0.51461 0.23240 0.51544 0.24579 0.51502 0.25801 0.51516 0.26171 0.51544 0.24838 0.51381 0.22551 0.51640 0.23898 0.51661 0.24159 0.52118 0.26794 1.5261 -1.4807 2.7163 3.4496 -57.1957 -66.9025 -78.3392 1.8501 -0.2445 1.8449 10.2834 0.5767 -10.8601 1.8501 -0.2445 1.8449 -7.7202 3.5732 16.2216 7.6565 1.8779 1.8989 4.2094 -8.9160 5.6202 -0.2095 -1105.0016 -643.6736 -408.1043 5.1086 -14.0947 11.5163 3.4140 -4.3433 11.2222 -273.5308 -247.3420 -178.2867 5.8084 2.0228 -1.9706 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.03946099999996 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758877 0.000000 1.602956 2.791873 0.000000 1.735073 2.866026 2.748183 0.000000 1.737765 2.612640 2.935252 2.714573 0.000000 2.798065 3.369798 4.122666 1.470832 3.179433 0.000000 2.777995 3.930249 3.057277 1.471874 4.022908 2.508166 0.000000 2.762102 4.021891 3.634435 3.172665 1.476116 3.570323 4.272427 0.000000 2.805436 2.926650 3.794192 4.068966 1.475997 4.385965 5.397949 2.487098 0.000000 2.756988 1.476809 3.107351 3.732521 3.978682 4.388986 4.376413 5.343298 4.215567 0.000000 3.619188 4.430882 4.813187 2.121914 3.781306 1.107975 2.779196 3.749374 5.062443 5.463884 0.000000 2.808518 3.113254 4.344751 2.116259 2.659057 1.102490 3.438785 3.180469 3.640647 4.363587 1.793358 0.000000 3.420000 3.559474 4.668609 2.144920 4.057247 1.110067 2.823561 4.633399 5.127398 4.313270 1.797663 1.796965 0.000000 3.580366 4.882662 3.863333 2.123969 4.510741 2.813458 1.107950 4.407581 5.964402 5.453791 2.629204 3.787690 3.245528 0.000000 3.435494 4.168177 3.740678 2.146292 4.806876 2.793496 1.110305 5.231835 6.095000 4.354914 3.142632 3.800617 2.654441 1.798084 0.000000 2.748918 4.022970 2.417619 2.107923 4.159413 3.432011 1.102847 4.430205 5.462054 4.273970 3.779257 4.221424 3.797119 1.797740 1.800524 0.000000 2.786895 4.286693 3.562921 2.634820 2.125101 3.100452 3.505499 1.102814 3.430298 5.513550 3.065800 3.035443 4.197125 3.448972 4.517143 3.743639 0.000000 3.317632 4.637311 3.760565 3.987617 2.155210 4.599713 4.909913 1.110542 2.791895 5.845819 4.764389 4.267317 5.654369 5.025115 5.935117 4.845847 1.797517 0.000000 3.629824 4.625735 4.684605 3.853667 2.116295 3.850116 5.041159 1.106861 2.744956 6.044142 3.890693 3.250973 4.899439 5.080708 5.936333 5.357798 1.791724 1.798041 0.000000 3.661485 3.695517 4.809788 4.629976 2.111204 4.627311 6.038701 2.735539 1.107115 5.057229 5.185309 3.708162 5.376388 6.497080 6.721195 6.250413 3.729101 3.141108 2.526463 0.000000 3.356112 3.664614 3.924255 4.773936 2.155834 5.295979 5.971388 2.793116 1.110877 4.767895 5.914580 4.641712 6.090307 6.510598 6.752796 5.857708 3.798822 2.639386 3.151897 1.797625 0.000000 2.854277 2.316890 3.837335 4.234262 2.116846 4.533970 5.546511 3.423428 1.099589 3.464849 5.383769 3.801491 5.069502 6.271062 6.080766 5.600768 4.234178 3.795426 3.729031 1.790758 1.803921 0.000000 3.643524 2.064466 4.065009 4.687187 4.566928 5.157008 5.434256 6.011217 4.474106 1.101379 6.258600 4.964490 5.014495 6.499758 5.371052 5.372768 6.320627 6.500185 6.606677 5.222130 5.014770 3.530419 0.000000 2.849439 2.136677 2.598034 4.023657 4.187939 4.971963 4.460874 5.451891 4.443112 1.105160 5.979915 5.034597 5.028174 5.534767 4.550409 4.082244 5.608089 5.767402 6.289574 5.423073 4.761056 3.800820 1.812728 0.000000 3.181099 2.133356 3.548805 3.648003 4.583538 4.201514 4.046850 5.854330 5.047884 1.106245 5.250702 4.388251 3.883728 5.136654 3.758272 4.060394 5.840770 6.461280 6.543198 5.820903 5.693546 4.368721 1.805197 1.808073 0.000000 1.1716640 1.0693860 0.7833454 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= 137 137 137 137 137 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 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= 4465 NPrTT= 21575 LenC2= 4324 LenP2D= 14396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -799.579052298636 -799.472457950304 0.106594348331 -799.804477481090 -0.332019530786 -799.939967798106 -0.135490317016 -799.982829647536 -0.042861849430 -799.985089705334 -0.002260057798 -799.985509602995 -0.000419897661 -799.985584333057 -0.000074730062 -799.985588016000 -0.000003682944 -799.985543736742 0.000044279258 -799.985543644281 0.000000092461 -799.985544071076 -0.000000426795 -799.985544180301 -0.000000109226 -799.985544187588 -0.000000007286 -799.985544187811 -0.000000000224 -799.985544187837 -0.000000000026 -799.985544187859 -0.000000000022 -799.985544188 17 7.978446907414e+02 -3.401549718389e+03 1.044539304367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.00417486e-01 -5.82544002e-01 1.06867433e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 15 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014173879 -0.024522970 0.013975930 -0.017030513 0.033853549 0.046357731 0.004109445 0.019400628 -0.087766143 0.026038756 -0.032975865 0.011510810 -0.030467333 -0.010342319 0.027230645 -0.012626534 -0.005424828 0.009479504 -0.001922892 -0.003240218 -0.019142248 0.009428277 -0.013668316 -0.001470327 0.004399630 0.015855478 0.007684493 0.015169842 0.012653056 -0.002291437 0.003570429 -0.004920493 -0.003348664 -0.005708369 0.001890449 0.002875938 0.007998972 0.006113550 0.006869126 0.000100754 -0.005859317 0.003224818 0.009873179 0.005304375 0.003375610 -0.002033126 0.003005092 -0.005657539 0.005146508 -0.004288738 -0.001137982 -0.005162433 -0.000367051 -0.010022473 -0.003992920 0.003060924 0.004992368 -0.002483158 -0.005685677 0.002687159 -0.005638242 0.003066595 -0.008966775 0.003005555 0.005091105 0.001804482 -0.001204994 0.005290586 0.001832264 0.004814682 0.001009585 -0.008977584 0.008788362 -0.004299180 0.004880293 0.087766143 0.015987674 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.024216517640 -800.024239686431 -0.000023168791 -800.024237371235 0.000002315196 -800.024240063333 -0.000002692098 -800.024240094248 -0.000000030914 -800.024240120214 -0.000000025967 -800.024240120555 -0.000000000341 -800.024240120588 -0.000000000032 -800.024240120586 0.000000000001 -800.024240121 9 7.967004140541e+02 -3.348539396122e+03 1.019021144651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -76.480513 -18.772559 -18.719397 -14.012081 -14.011850 -9.937536 -9.923750 -9.923169 -9.918426 -9.917217 -6.450387 -4.667300 -4.666333 -4.665691 -0.934286 -0.869160 -0.831290 -0.824100 -0.651668 -0.648803 -0.642349 -0.600838 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-0.00019 0.00541 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 0.74221 1.22738 0.95338 1.02797 1.02383 0.21414 1.83027 1.82879 1.83099 0.16582 0.16609 0.16462 0.56304 0.54321 0.58039 0.29484 0.29538 0.15960 1.13244 0.85939 0.93803 0.94896 1.17188 1.05687 1.16736 0.43146 0.32760 0.48386 1.13270 0.85908 0.96136 1.00831 1.18673 1.17070 0.95923 0.49854 0.48638 0.36859 1.15921 0.83126 0.79961 0.77697 1.05739 1.04865 0.96220 0.32304 0.34143 0.18499 1.15924 0.83121 0.80423 0.78465 0.93408 0.94473 1.17841 0.21644 0.17369 0.46801 1.17428 0.81442 0.73481 0.67847 0.96080 0.92454 0.79015 0.21852 0.18148 0.08915 1.17428 0.81443 0.73290 0.68754 0.83609 0.93235 0.90737 0.11966 0.19552 0.17849 1.17429 0.81440 0.73411 0.68087 0.92627 0.81271 0.93391 0.18261 0.11023 0.19653 1.17428 0.81441 0.73407 0.68735 0.86685 0.87656 0.93075 0.13817 0.15705 0.19388 1.17437 0.81441 0.74795 0.67198 0.83520 0.81991 0.96981 0.12793 0.13061 0.19512 0.51113 0.27238 0.50865 0.23469 0.51114 0.26569 0.51157 0.26995 0.51171 0.27588 0.50470 0.21941 0.50955 0.24481 0.51057 0.26005 0.51112 0.26592 0.51128 0.26996 0.51119 0.27060 0.50729 0.22034 0.51293 0.25723 0.50736 0.23709 0.51382 0.26922 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 P O O N N C C C C C H H H H H H H H H H H H H H H 1.388030 -0.517862 -0.631633 -0.484746 -0.494698 -0.566620 -0.578622 -0.565916 -0.573385 -0.487298 0.216488 0.256658 0.223169 0.218486 0.212406 0.275892 0.245639 0.229383 0.222953 0.218755 0.218207 0.272366 0.229836 0.255546 0.216967 0.00000 -1.18399566e-02 -5.64165060e-01 1.01783508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0301 -1.4340 2.5871 2.9581 -61.0811 -63.0835 -78.7103 0.8669 1.3529 1.8775 6.5439 4.5415 -11.0854 0.8669 1.3529 1.8775 -22.6619 9.0620 23.1156 1.9231 0.3883 3.3865 -10.6056 -11.0014 4.6282 1.6827 -1001.6968 -837.0913 -453.2542 17.5105 23.1083 34.6328 6.1613 29.5518 5.2837 -304.9065 -233.6277 -222.5127 3.6988 9.1343 -0.1115 0 -800.0242401 5.333E-9 2.761E-5 4.8652224,3.3764722,-8.2416946,0.6444969,1.0058293,1.3958958 C01 [X(C5H15N2O2P1)] -0.01184 -0.5641651 1.0178351 @ 0.000001577 0.000079761 0.000109326 0.000014137 -0.000068766 -0.000110077 0.000025180 0.000014788 -0.000051922 0.000014698 -0.000012711 0.000025543 -0.000006173 -0.000047633 0.000056466 0.000010256 0.000024103 -0.000073550 -0.000040419 -0.000001704 -0.000001802 0.000000400 0.000022983 -0.000001703 -0.000008393 0.000006357 0.000008753 -0.000028056 0.000012154 -0.000006233 0.000001733 -0.000007627 0.000015914 0.000004452 -0.000006836 0.000013623 0.000007994 -0.000000286 0.000003558 -0.000001088 -0.000000187 0.000008268 0.000008695 0.000009014 -0.000017752 0.000001032 0.000003530 -0.000005238 -0.000001393 -0.000012934 0.000007407 -0.000000960 -0.000006545 0.000009229 0.000005016 -0.000004991 0.000011259 0.000004228 -0.000003367 0.000005031 -0.000001753 0.000002427 0.000009217 -0.000003707 0.000002343 0.000006756 -0.000001448 -0.000001570 -0.000003866 -0.000005233 -0.000007248 -0.000004693 -0.000000775 0.000004945 -0.000013513 151.03946099999996 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000101408 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C5H15N2O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.03946099999996 0 1 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25069.inp" -scrdir="/scratch/" chk=000101408-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 000101408 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 31 16 16 14 14 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 1 0 0 2 2 0 0 0 0 0 1 1 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 (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| 0.000225 0.000069 0.129747 0.034344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.645298e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.7936079745 138 312 138 45 45 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 0 151.03946099999996 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.758877 0.000000 1.602957 2.791872 0.000000 1.735072 2.866026 2.748183 0.000000 1.737765 2.612641 2.935252 2.714573 0.000000 2.798064 3.369798 4.122666 1.470832 3.179433 0.000000 2.777996 3.930250 3.057277 1.471874 4.022908 2.508167 0.000000 2.762102 4.021890 3.634435 3.172665 1.476115 3.570322 4.272427 0.000000 2.805436 2.926650 3.794192 4.068966 1.475997 4.385965 5.397950 2.487098 0.000000 2.756989 1.476809 3.107350 3.732521 3.978682 4.388986 4.376413 5.343298 4.215567 0.000000 3.619188 4.430882 4.813186 2.121914 3.781306 1.107975 2.779197 3.749374 5.062443 5.463884 0.000000 2.808518 3.113254 4.344750 2.116259 2.659057 1.102489 3.438784 3.180469 3.640648 4.363587 1.793357 0.000000 3.419999 3.559474 4.668609 2.144920 4.057247 1.110067 2.823561 4.633399 5.127398 4.313270 1.797663 1.796964 0.000000 3.580366 4.882662 3.863333 2.123969 4.510741 2.813459 1.107950 4.407580 5.964402 5.453791 2.629204 3.787689 3.245528 0.000000 3.435494 4.168177 3.740678 2.146292 4.806876 2.793497 1.110305 5.231835 6.095001 4.354914 3.142633 3.800616 2.654442 1.798085 0.000000 2.748918 4.022970 2.417619 2.107923 4.159413 3.432011 1.102847 4.430205 5.462053 4.273970 3.779257 4.221423 3.797119 1.797740 1.800524 0.000000 2.786895 4.286692 3.562921 2.634820 2.125101 3.100452 3.505499 1.102814 3.430298 5.513550 3.065799 3.035442 4.197125 3.448971 4.517143 3.743639 0.000000 3.317632 4.637311 3.760564 3.987616 2.155209 4.599713 4.909913 1.110542 2.791895 5.845818 4.764388 4.267317 5.654369 5.025115 5.935117 4.845846 1.797517 0.000000 3.629823 4.625735 4.684605 3.853667 2.116295 3.850115 5.041159 1.106861 2.744956 6.044141 3.890692 3.250973 4.899438 5.080707 5.936333 5.357798 1.791724 1.798041 0.000000 3.661484 3.695517 4.809787 4.629976 2.111204 4.627311 6.038701 2.735539 1.107114 5.057228 5.185308 3.708162 5.376388 6.497079 6.721195 6.250412 3.729101 3.141108 2.526463 0.000000 3.356111 3.664613 3.924255 4.773936 2.155834 5.295979 5.971388 2.793115 1.110877 4.767895 5.914580 4.641712 6.090307 6.510598 6.752796 5.857707 3.798822 2.639386 3.151897 1.797624 0.000000 2.854276 2.316890 3.837335 4.234262 2.116846 4.533970 5.546511 3.423428 1.099589 3.464848 5.383769 3.801492 5.069502 6.271062 6.080766 5.600767 4.234178 3.795426 3.729031 1.790758 1.803921 0.000000 3.643524 2.064466 4.065009 4.687187 4.566927 5.157008 5.434256 6.011216 4.474106 1.101379 6.258600 4.964490 5.014495 6.499758 5.371052 5.372768 6.320627 6.500184 6.606677 5.222129 5.014770 3.530418 0.000000 2.849439 2.136677 2.598034 4.023657 4.187939 4.971963 4.460874 5.451890 4.443112 1.105160 5.979915 5.034597 5.028174 5.534767 4.550408 4.082243 5.608088 5.767402 6.289573 5.423073 4.761056 3.800820 1.812728 0.000000 3.181100 2.133356 3.548805 3.648004 4.583538 4.201514 4.046851 5.854330 5.047885 1.106246 5.250702 4.388251 3.883728 5.136654 3.758272 4.060394 5.840770 6.461279 6.543198 5.820903 5.693546 4.368720 1.805197 1.808073 0.000000 C5H15N2O2P 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 0 151.03946099999996 AuxInfo=1/0/N:6,7,8,9,10,4,5,3,2,1/E:(1,2,3,4)(6,7)/CRV:8.1,10.4/rA:25P4OO1NNCCCCCHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s4;s4;s5;s5;s2;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1716640 1.0693861 0.7833453 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= 4465 NPrTT= 21575 LenC2= 4324 LenP2D= 14396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 136 136 136 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -799.620782989333 -799.369849933220 0.250933056113 -799.729228992978 -0.359379059758 -799.955359966184 -0.226130973206 -800.010250131999 -0.054890165815 -800.022406120914 -0.012155988915 -800.024044860282 -0.001638739368 -800.024296432736 -0.000251572455 -800.024302083785 -0.000005651049 -800.024304297115 -0.000002213329 -800.024273937480 0.000030359635 -800.024273779485 0.000000157994 -800.024274158945 -0.000000379460 -800.024274781721 -0.000000622776 -800.024274813853 -0.000000032132 -800.024274815217 -0.000000001364 -800.024274815297 -0.000000000080 -800.024274815332 -0.000000000035 -800.024274815329 0.000000000003 -800.024274815 19 7.967001826312e+02 -3.348538835607e+03 1.019020770186e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 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= 5.37D-15 1.28D-09 XBig12= 1.05D+02 3.02D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.37D-15 1.28D-09 XBig12= 2.76D+01 1.20D+00. 75 vectors produced by pass 2 Test12= 5.37D-15 1.28D-09 XBig12= 5.15D-02 3.29D-02. 75 vectors produced by pass 3 Test12= 5.37D-15 1.28D-09 XBig12= 7.90D-06 2.68D-04. 36 vectors produced by pass 4 Test12= 5.37D-15 1.28D-09 XBig12= 3.12D-10 1.82D-06. 3 vectors produced by pass 5 Test12= 5.37D-15 1.28D-09 XBig12= 2.52D-14 2.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 339 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.758 0.351 101.910 -1.198 1.041 85.711 154.578 1.716 157.220 -11.013 7.534 162.745 (Enter /mnt/data/applications/G09/g09/l716.exe) PT841S 2017-07-28T00:08:13.000+02:00 -76.48053 -18.77258 -18.71940 -14.01212 -14.01184 -9.93753 -9.92375 -9.92318 -9.91843 -9.91721 -6.45040 -4.66732 -4.66635 -4.66571 -0.93429 -0.86917 -0.83129 -0.82411 -0.65167 -0.64880 -0.64235 -0.60084 -0.57136 -0.49706 -0.45388 -0.44731 -0.41853 -0.40777 -0.40500 -0.39525 -0.38891 -0.37778 -0.36979 -0.35142 -0.34932 -0.33750 -0.33411 -0.33133 -0.32572 -0.28582 -0.24436 -0.22676 -0.21986 -0.19290 -0.18748 -0.01513 0.03229 0.05961 0.06690 0.08096 0.09392 0.10030 0.10515 0.11594 0.11847 0.12414 0.13748 0.14836 0.15730 0.16633 0.17642 0.17775 0.18883 0.19248 0.19591 0.19859 0.20221 0.20496 0.21377 0.22409 0.24094 0.24421 0.25493 0.28325 0.28592 0.29183 0.32275 0.33110 0.33213 0.35117 0.35920 0.37312 0.38538 0.40288 0.49854 0.53216 0.55808 0.56312 0.57142 0.58913 0.63379 0.65618 0.69973 0.73876 0.75997 0.79200 0.81254 0.82539 0.87152 0.88994 0.89237 0.90838 0.91732 0.96411 0.98643 0.99940 1.02838 1.03854 1.04351 1.07966 1.09434 1.09588 1.10665 1.12608 1.13919 1.14933 1.15490 1.16769 1.21416 1.25752 1.31972 1.38462 1.57575 1.67163 4.71694 4.72349 4.78186 6.26721 22.49861 22.51954 22.52299 22.57925 22.58527 31.46281 31.49527 41.49169 41.53722 166.63186 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 P O O N N C C C C C H H H H H H H H H H H H H H H 1.388001 -0.517856 -0.631586 -0.484862 -0.494871 -0.566573 -0.578381 -0.565831 -0.573255 -0.487296 0.216475 0.256657 0.223174 0.218431 0.212411 0.275828 0.245605 0.229359 0.222943 0.218727 0.218204 0.272360 0.229851 0.255521 0.216964 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 P O O N N C C C C C 1.388001 -0.517856 -0.631586 -0.484862 -0.494871 0.129733 0.128289 0.132076 0.136037 0.215040 0.00000 -1.73153619e-02 -5.56237822e-01 -1.02226244e+00 1.04758028e+02 3.50671533e-01 1.01910226e+02 -1.19815798e+00 1.04083463e+00 8.57111061e+01 -15.3444 0.0012 0.0018 0.0020 9.2646 14.7927 46.1114 67.9327 81.7310 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 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