Gaussian 09 GINC-KIMIK2072 CBGUSER 000191397 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 225.05176099999989 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7420.inp" -scrdir="/scratch/" chk=000191397.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000191397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 4 5 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 2 3 4 6 10 21 22 15 8 23 15 20 10 11 15 12 14 17 13 16 14 18 19 1.6577 1.6543 1.6238 1.4563 1.3911 0.9886 1.0053 1.2132 1.4099 1.0191 1.4319 1.0293 1.405 1.4018 1.4922 1.3993 1.3973 1.093 1.3974 1.0932 1.4002 1.0921 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 8 7 7 15 10 10 11 2 2 9 9 9 14 10 10 13 12 12 14 11 11 13 5 5 8 1 1 1 1 1 1 2 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 4 6 6 10 21 22 23 15 20 20 11 15 15 9 12 12 14 17 17 13 16 16 14 18 18 13 19 19 8 9 9 96.6394 96.3175 121.7859 102.9087 115.9802 118.9729 118.5961 118.8976 117.1506 105.0669 113.2456 104.3269 120.285 118.348 121.5762 120.0216 115.5403 121.9663 122.3456 120.1577 119.4324 120.4098 118.0817 121.5464 120.3696 120.7013 119.3902 119.9077 120.3556 119.7697 119.8733 119.959 125.3073 114.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 6 2 4 6 2 3 6 1 1 23 23 7 7 20 20 11 11 15 15 10 10 15 15 10 10 11 11 2 2 9 9 9 9 17 17 10 10 16 16 12 12 18 18 1 1 1 1 1 1 1 1 1 2 2 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 4 4 4 10 10 8 8 15 15 15 15 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 10 10 10 21 21 21 22 22 22 9 12 15 20 5 9 5 9 2 12 2 12 14 17 14 17 5 8 5 8 13 16 13 16 13 19 13 19 14 18 14 18 11 19 11 19 74.968 178.8054 -51.2573 -148.3074 113.6256 -18.0187 -34.3545 63.9663 -166.1964 -126.8659 57.4572 -58.8093 168.6449 26.1064 -163.0964 150.3514 -38.8514 -174.8092 0.8497 2.5112 178.1701 -1.2257 178.7072 -178.5891 1.3438 -114.7036 75.072 62.5727 -107.6517 175.317 -4.119 -0.0653 -179.5014 0.8427 -179.5893 -179.0896 0.4784 -0.3498 179.9843 179.0932 -0.5728 -0.0349 -179.6024 179.6294 0.0619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5580 LenP2D= 18599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.71D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00396 0.01164 0.01466 0.01728 0.01774 0.02078 0.02092 0.02100 0.02107 0.02112 0.02116 0.02120 0.02906 0.03027 0.04597 0.05952 0.09170 0.12149 0.12962 0.14909 0.15884 0.15986 0.16001 0.16014 0.16120 0.16473 0.18304 0.19828 0.20178 0.21986 0.22339 0.22630 0.23472 0.24379 0.24905 0.25278 0.27773 0.29228 0.32470 0.34447 0.34480 0.34574 0.34839 0.36754 0.39365 0.40755 0.41868 0.42038 0.43960 0.44804 0.45248 0.45657 0.45840 0.46203 0.46791 0.47351 0.48861 0.49943 0.50014 0.69325 0.84965 1.05651 RFO step: Lambda=-2.31266713D-07. 1 2 3 0.00169155 0.00000174 0.00000000 0.00000197 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.26597 3.28256 3.21147 2.97803 2.70956 1.86967 1.87709 2.44046 2.71068 1.92250 2.58342 1.95051 2.68129 2.68577 2.83058 2.66389 2.66173 2.06827 2.66604 2.06856 2.67381 2.06881 2.06836 1.66746 1.70667 2.15423 1.85740 2.01795 2.00471 2.16922 2.04488 2.00851 1.74999 2.02556 1.97103 2.28137 2.04744 2.20698 2.02832 2.07737 2.06969 2.13184 2.11751 2.04675 2.11891 2.08176 2.08892 2.11244 2.09260 2.08722 2.10321 2.09420 2.09170 2.09729 2.05694 2.13849 2.08636 1.44920 -2.95858 -0.74592 -2.88612 1.65497 -0.59406 -0.41665 1.29647 -2.72999 -2.07688 1.16185 0.00356 3.04733 0.00440 3.09076 -3.01824 0.06811 -2.99973 0.04111 0.10839 -3.13396 -0.04306 3.09332 3.12855 -0.01826 -2.63162 0.56790 0.47682 -2.60685 3.03303 -0.09723 -0.00823 -3.13850 0.01255 -3.13028 -3.12361 0.01675 -0.02399 3.13665 3.10611 -0.01643 0.02191 -3.11844 -3.13891 0.00393 -0.00004 0.00000 -0.00005 0.00015 -0.00008 -0.00001 0.00004 -0.00011 0.00006 0.00003 -0.00002 0.00005 0.00009 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00006 0.00006 -0.00003 0.00002 -0.00005 0.00004 0.00000 0.00000 0.00008 -0.00008 0.00008 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 -0.00003 -0.00005 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00002 -0.00006 -0.00006 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00009 -0.00002 0.00002 0.00002 0.00034 0.00005 -0.00007 -0.00003 0.00001 0.00006 -0.00002 -0.00016 -0.00004 -0.00001 0.00001 0.00008 -0.00003 -0.00006 0.00000 0.00000 -0.00014 0.00009 -0.00011 0.00008 0.00022 -0.00013 0.00020 0.00025 -0.00008 0.00004 0.00009 0.00004 -0.00023 0.00000 -0.00013 0.00014 -0.00034 0.00029 0.00005 -0.00003 -0.00003 0.00005 -0.00009 0.00007 0.00002 0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00003 -0.00006 -0.00014 0.00021 -0.00161 -0.00155 -0.00172 -0.00048 -0.00054 -0.00060 0.00054 0.00043 0.00069 -0.00081 -0.00076 -0.00045 -0.00110 -0.00010 -0.00012 0.00067 0.00064 0.00028 0.00024 0.00041 0.00037 -0.00011 -0.00005 -0.00022 -0.00016 0.00010 0.00012 0.00023 0.00025 -0.00023 -0.00012 -0.00016 -0.00005 -0.00010 -0.00008 -0.00016 -0.00015 -0.00005 0.00001 -0.00017 -0.00011 0.00018 0.00016 0.00012 0.00010 -0.00016 -0.00004 -0.00002 0.00009 -0.00017 -0.00004 0.00005 -0.00012 0.00002 0.00012 -0.00010 0.00004 0.00008 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00018 -0.00016 0.00002 -0.00012 0.00004 0.00002 0.00020 0.00024 -0.00011 0.00004 -0.00020 0.00027 -0.00018 0.00007 0.00000 -0.00006 0.00012 -0.00005 -0.00006 -0.00004 0.00005 -0.00001 0.00002 0.00005 -0.00007 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 -0.00011 0.00014 -0.00005 -0.00048 -0.00060 -0.00070 -0.00178 -0.00165 -0.00161 0.00154 0.00165 0.00161 -0.00004 -0.00009 0.00106 0.00004 -0.00048 -0.00067 0.00073 0.00054 -0.00021 -0.00016 0.00007 0.00012 0.00012 0.00014 -0.00013 -0.00011 -0.00013 0.00008 0.00015 0.00036 0.00014 0.00002 0.00008 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 -0.00008 0.00017 0.00005 -0.00008 -0.00008 0.00004 0.00004 -0.00021 -0.00005 -0.00002 0.00018 -0.00019 -0.00002 0.00007 0.00023 0.00007 0.00005 -0.00013 0.00005 0.00014 -0.00006 -0.00015 -0.00006 0.00002 0.00000 0.00007 -0.00001 -0.00007 0.00000 0.00000 0.00003 -0.00007 -0.00009 -0.00004 0.00026 -0.00011 0.00040 0.00049 -0.00019 0.00007 -0.00011 0.00032 -0.00040 0.00006 -0.00013 0.00008 -0.00022 0.00024 -0.00002 -0.00006 0.00002 0.00004 -0.00007 0.00012 -0.00005 0.00008 -0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00017 0.00000 0.00016 -0.00210 -0.00215 -0.00242 -0.00226 -0.00219 -0.00221 0.00207 0.00208 0.00231 -0.00085 -0.00085 0.00061 -0.00106 -0.00058 -0.00079 0.00140 0.00118 0.00006 0.00007 0.00048 0.00049 0.00002 0.00010 -0.00035 -0.00027 -0.00003 0.00020 0.00038 0.00061 -0.00009 -0.00010 -0.00008 -0.00009 -0.00010 -0.00009 -0.00018 -0.00017 -0.00001 -0.00007 0.00000 -0.00006 0.00010 0.00009 0.00016 0.00015 3.26576 3.28251 3.21145 2.97821 2.70937 1.86966 1.87716 2.44068 2.71075 1.92254 2.58328 1.95056 2.68143 2.68571 2.83043 2.66383 2.66175 2.06827 2.66611 2.06855 2.67374 2.06881 2.06836 1.66750 1.70660 2.15414 1.85736 2.01820 2.00460 2.16962 2.04537 2.00832 1.75006 2.02545 1.97135 2.28098 2.04750 2.20685 2.02840 2.07715 2.06993 2.13182 2.11745 2.04677 2.11895 2.08169 2.08904 2.11240 2.09268 2.08718 2.10317 2.09421 2.09171 2.09726 2.05677 2.13849 2.08652 1.44710 -2.96072 -0.74834 -2.88838 1.65278 -0.59627 -0.41458 1.29855 -2.72768 -2.07773 1.16100 0.00417 3.04627 0.00382 3.08996 -3.01684 0.06930 -2.99967 0.04118 0.10886 -3.13347 -0.04304 3.09341 3.12820 -0.01853 -2.63166 0.56810 0.47719 -2.60624 3.03294 -0.09733 -0.00831 -3.13858 0.01245 -3.13037 -3.12379 0.01657 -0.02400 3.13658 3.10612 -0.01649 0.02201 -3.11835 -3.13875 0.00408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000037 0.006402 0.001691 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.262569e-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 1 1 1 1 2 3 4 5 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 2 3 4 6 10 21 22 15 8 23 15 20 10 11 15 12 14 17 13 16 14 18 19 1.7283 1.7371 1.6994 1.5759 1.4338 0.9894 0.9933 1.2914 1.4344 1.0173 1.3671 1.0322 1.4189 1.4212 1.4979 1.4097 1.4085 1.0945 1.4108 1.0946 1.4149 1.0948 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 4 1 1 1 8 7 7 15 10 10 11 2 2 9 9 9 14 10 10 13 12 12 14 11 11 13 5 5 8 1 1 1 1 1 1 2 3 4 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 4 6 4 6 6 10 21 22 23 15 20 20 11 15 15 9 12 12 14 17 17 13 16 16 14 18 18 13 19 19 8 9 9 95.5386 97.7852 123.4283 106.4213 115.6198 114.8614 124.287 117.1628 115.079 100.2671 116.0558 112.9314 130.7131 117.3094 126.4507 116.2143 119.0246 118.5846 122.1455 121.3245 117.27 121.4048 119.2763 119.6864 121.0341 119.8973 119.5887 120.5049 119.9888 119.8455 120.1657 117.8539 122.5266 119.5397 -DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 3 4 6 2 4 6 2 3 6 1 1 23 23 7 7 20 20 11 11 15 15 10 10 15 15 10 10 11 11 2 2 9 9 9 9 17 17 10 10 16 16 12 12 18 1 1 1 1 1 1 1 1 1 2 2 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 4 4 4 10 10 8 8 15 15 15 15 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 10 10 10 21 21 21 22 22 22 9 12 15 20 5 9 5 9 2 12 2 12 14 17 14 17 5 8 5 8 13 16 13 16 13 19 13 19 14 18 14 18 11 19 11 83.0328 -169.5141 -42.7379 -165.3623 94.8231 -34.0374 -23.8725 74.2825 -156.4168 -118.9962 66.5693 0.204 174.5991 0.2523 177.0872 -172.9324 3.9026 -171.8719 2.3555 6.2101 -179.5626 -2.4671 177.2341 179.2525 -1.0463 -150.7808 32.5383 27.3196 -149.3613 173.78 -5.5709 -0.4717 -179.8226 0.7193 -179.3517 -178.9694 0.9595 -1.3748 179.7167 177.9672 -0.9414 1.2554 -178.6733 -179.8462 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.05176099999989 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.657687 0.000000 1.654321 2.473630 0.000000 1.623799 2.444798 2.563927 0.000000 5.045947 3.627933 4.821994 5.349675 0.000000 1.456258 2.722455 2.639724 2.654859 6.262792 0.000000 4.638284 3.991090 3.740315 4.668003 2.658424 6.020136 0.000000 3.949297 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74217 1.22744 0.95202 1.02948 1.03528 0.09352 1.83267 1.83298 1.83025 0.16511 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1.728276 0.000000 1.737055 2.565893 0.000000 1.699437 2.582777 2.752182 0.000000 5.535649 4.200424 4.970054 6.253621 0.000000 1.575907 2.910542 2.805025 2.761068 6.751335 0.000000 4.878046 4.227973 3.737294 5.293622 2.604683 6.277552 0.000000 3.726030 2.924865 2.818048 4.429504 2.277383 5.062061 1.434430 0.000000 3.857497 2.458306 3.837526 4.969180 2.447791 4.744190 3.767887 2.476236 0.000000 2.799074 1.433838 3.347479 3.976597 3.724278 3.526028 4.499038 3.085130 1.418877 0.000000 5.092438 3.735726 5.102395 6.299920 2.880493 5.729480 4.803648 3.672658 1.421248 2.425603 0.000000 3.415220 2.444832 4.309747 4.658035 4.894654 3.546204 5.887399 4.465427 2.475645 1.409669 2.822285 0.000000 4.763096 3.733617 5.448027 6.059160 5.114509 4.784429 6.577413 5.207046 2.854696 2.433650 2.445040 1.410809 0.000000 5.464206 4.234062 5.784723 6.761713 4.276253 5.751781 6.120258 4.887260 2.466856 2.805585 1.408528 2.445885 1.414918 0.000000 4.271036 3.007839 3.763930 5.115525 1.291433 5.464365 2.376810 1.367086 1.497881 2.604282 2.478781 3.887020 4.348993 3.796361 0.000000 3.215713 2.657879 4.461773 4.340085 5.847433 3.000755 6.578828 5.158751 3.458164 2.171131 3.916606 1.094634 2.186537 3.445068 4.772043 0.000000 5.969014 4.602844 5.753638 7.120802 2.519162 6.703190 4.758169 3.886534 2.154825 3.407328 1.094481 3.916261 3.446535 2.188252 2.610956 5.010272 0.000000 5.472458 4.611768 6.298650 6.752291 6.183533 5.223691 7.662549 6.281995 3.949430 3.425328 3.439944 2.171211 1.094767 2.184742 5.443461 2.515795 4.358987 0.000000 6.538096 5.327692 6.815245 7.852713 4.921714 6.743079 6.957471 5.808501 3.453671 3.900065 2.171730 3.438670 2.180918 1.094528 4.650427 4.353629 2.523643 2.520643 0.000000 2.909939 2.557964 1.796932 3.701969 3.267740 4.227321 2.068018 1.032164 2.828053 2.999426 4.120562 4.312695 5.232538 5.156330 2.185194 4.839178 4.526400 6.252826 6.141527 0.000000 2.359115 3.494676 0.989389 3.286011 5.762720 2.993112 4.327728 3.585632 4.678562 4.200682 5.858291 5.028964 6.119057 6.483425 4.593606 5.103608 6.483113 6.902563 7.474705 2.563806 0.000000 2.303433 2.543244 3.097349 0.993315 5.788728 3.599591 4.854416 4.110966 4.797278 3.971715 6.161831 4.824093 6.186086 6.752942 4.766686 4.652019 6.902887 6.957275 7.841673 3.561932 3.781869 0.000000 5.571899 4.657910 4.574999 6.028361 1.932169 6.954979 1.017341 1.900731 3.724178 4.700234 4.543865 6.055982 6.572876 5.929483 2.227854 6.856329 4.299509 7.666529 6.668757 2.805793 5.222097 5.520493 0.000000 0.6421716 0.4690494 0.2958484 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 31214 LenC2= 5524 LenP2D= 18318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1117.28738961436 -1117.03588149999 0.251508114369 -1117.54863116631 -0.512749666321 -1117.75510805843 -0.206476892119 -1117.80430171571 -0.049193657279 -1117.80727473948 -0.002973023775 -1117.80826404006 -0.000989300577 -1117.80840695950 -0.000142919442 -1117.80843194956 -0.000024990061 -1117.80843275422 -0.000000804655 -1117.80836461803 0.000068136188 -1117.80836476656 -0.000000148530 -1117.80836487406 -0.000000107498 -1117.80836506073 -0.000000186675 -1117.80836508270 -0.000000021964 -1117.80836508456 -0.000000001860 -1117.80836508472 -0.000000000161 -1117.80836508473 -0.000000000011 -1117.80836508473 -0.000000000005 -1117.80836508 19 1.114641457415e+03 -5.007688776899e+03 1.587822948306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.51922808e-01 6.78521980e-01 1.08535264e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 15 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.071389257 -0.069185321 -0.018899758 -0.009002324 -0.000982770 -0.022459327 -0.023159087 -0.003548625 0.041012643 0.005975829 -0.044045729 -0.022537119 -0.045972388 -0.020889566 -0.054912803 0.109440357 0.086997325 0.024853238 -0.033339621 -0.034950504 -0.004689446 0.018200912 0.023362841 -0.011603083 0.001034209 0.002391479 0.000574738 -0.016294299 0.010311666 -0.004080155 -0.010144880 -0.000233807 -0.000362102 0.008621738 -0.000215050 -0.001338148 0.004468255 0.011145777 0.001337164 -0.005888371 0.010207339 0.000432835 0.035849285 0.013160628 0.063595918 0.000631440 -0.001755271 -0.000519995 -0.001180269 -0.000562960 0.000022978 0.001060186 0.001705003 -0.000107912 -0.001721138 0.002857450 0.000076333 0.003780382 0.010230910 0.002328202 -0.001038319 -0.001711955 -0.001540201 0.012304248 0.006626540 0.004455726 0.017763115 -0.000915399 0.004360274 0.109440357 0.027373266 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1117.85450318819 -1117.85452001906 -0.000016830876 -1117.85451650192 0.000003517147 -1117.85452046715 -0.000003965234 -1117.85452053942 -0.000000072269 -1117.85452056937 -0.000000029951 -1117.85452057047 -0.000000001097 -1117.85452057054 -0.000000000072 -1117.85452057056 -0.000000000019 -1117.85452057 9 1.113358838001e+03 -4.938193921086e+03 1.553871980509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 402653184 MDV= 286633748 LenX= 286633748 LenY= 286603031 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.570704 -18.846489 -18.844209 -18.836371 -18.808875 -18.796640 -18.745991 -14.075510 -10.014731 -10.004324 -9.951138 -9.936072 -9.935577 -9.931115 -9.929931 -6.538779 -4.755270 -4.755055 -4.754636 -1.038816 -1.015629 -0.986331 -0.982799 -0.932388 -0.931064 -0.809422 -0.788628 -0.714528 -0.707764 -0.644217 -0.603804 -0.578335 -0.572183 -0.552720 -0.529333 -0.497920 -0.483664 -0.449812 -0.446542 -0.432887 -0.411929 -0.407684 -0.399890 -0.386564 -0.374791 -0.366659 -0.357599 -0.347072 -0.343817 -0.339092 -0.333057 -0.325785 -0.311679 -0.298353 -0.292988 -0.286322 -0.252657 -0.245880 -0.227223 -0.195922 -0.108299 -0.085564 -0.062445 -0.033873 -0.017574 -0.008985 0.014642 0.020348 0.047020 0.050932 0.077340 0.090851 0.102182 0.120176 0.127239 0.134487 0.145780 0.152942 0.183271 0.199847 0.215349 0.233459 0.245780 0.255615 0.262710 0.274703 0.286222 0.304188 0.316360 0.335361 0.342090 0.352412 0.354737 0.360221 0.367535 0.373665 0.383815 0.401266 0.406966 0.411160 0.415143 0.426260 0.436358 0.447288 0.475624 0.483100 0.492896 0.504685 0.540431 0.557123 0.576684 0.581250 0.593122 0.602033 0.625193 0.632505 0.633269 0.660979 0.667634 0.673277 0.683823 0.701678 0.711817 0.723658 0.752387 0.758096 0.780889 0.791923 0.800940 0.831930 0.854020 0.877193 0.896014 0.917505 0.929963 0.937576 0.970835 0.977951 1.000731 1.034858 1.045732 1.078011 1.102786 1.119263 1.161436 1.199059 1.276709 1.288187 1.410576 1.444540 1.517596 1.586049 1.615635 1.666647 1.716419 4.545226 4.592957 4.655520 6.081468 22.237644 22.488185 22.552456 22.561935 22.640278 22.653231 22.750344 31.441596 41.348920 41.420146 41.446572 41.452386 41.503354 41.546792 166.417945 106.133860 29.118036 29.116548 29.117237 29.118549 29.118323 29.118400 22.045117 15.955963 15.956771 15.953519 15.954410 15.955827 15.954466 15.955716 15.610893 14.676224 14.679181 14.676234 2.496767 2.348758 2.713291 2.758860 2.698742 2.871195 1.711527 2.193134 1.743818 1.806880 2.222126 1.757414 1.786883 1.626767 1.980646 1.604259 1.715969 1.832824 1.406289 1.933950 1.904141 1.906954 1.309650 1.757826 1.911808 2.139352 2.086604 2.012913 2.008962 1.953255 1.766566 1.954602 2.250846 2.089348 1.943404 2.294968 2.352835 1.432601 1.498052 2.333525 2.345830 3.302404 1.743118 1.639097 2.702000 2.421386 2.168781 2.851722 2.166775 2.176582 2.006727 1.960007 1.973669 1.903107 1.189189 1.333316 2.111107 1.790369 1.719815 2.146845 1.165813 1.446654 1.358960 1.437273 1.566624 1.573786 1.529781 1.485601 1.597911 2.095469 2.123329 1.898091 1.724113 1.812914 1.746191 2.113903 2.085579 2.067397 1.997892 2.392125 2.353127 1.820971 2.308199 2.249758 2.510846 1.795676 2.424493 2.406557 2.586891 2.604211 2.125297 2.214564 2.358654 3.286225 2.438949 2.287691 2.340959 2.554345 2.284235 2.471710 2.495578 2.343597 2.732285 2.562127 2.344566 2.754882 2.809382 2.804886 3.061803 2.653824 2.613738 3.027700 2.880030 2.981895 2.757457 2.860156 2.931972 2.829452 2.991224 2.741321 2.898013 3.061920 2.953593 2.934206 2.771865 3.065862 2.903624 2.706709 3.976826 4.447053 2.969974 4.848212 5.051702 4.814946 5.173126 5.269999 11.457896 11.484329 11.505405 25.372063 57.410922 57.408275 57.404686 57.400449 57.396234 57.395220 57.382452 80.071708 105.855906 105.850129 105.848579 105.849673 105.844569 105.844076 431.312130 1.113358838001D+03 PT3057S 2017-10-20T07:43:16.000+02:00 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 P O O O O O O N C C C C C C C H H H H H H H H 1.432103 -0.567017 -0.725583 -0.667804 -0.211562 -0.559418 -0.401824 -0.317312 0.148562 0.231334 -0.339687 -0.331700 -0.201449 -0.237074 0.105520 0.283691 0.260663 0.241188 0.241477 0.383780 0.419045 0.433504 0.379563 0.00000 -18.79664 -18.74599 -14.07551 -10.01473 -10.00432 -9.95114 -9.93607 -9.93558 -9.93112 -9.92993 -6.53878 -4.75527 -4.75505 -4.75464 -1.03882 -1.01563 -0.98633 -0.98280 -0.93239 -0.93106 -0.80942 -0.78863 -0.71453 -0.70776 -0.64422 -0.60380 -0.57833 -0.57218 -0.55272 -0.52933 -0.49792 -0.48366 -0.44981 -0.44654 -0.43289 -0.41193 -0.40768 -0.39989 -0.38656 -0.37479 -0.36666 -0.35760 -0.34707 -0.34382 -0.33909 -0.33306 -0.32579 -0.31168 -0.29835 -0.29299 -0.28632 -0.25266 -0.24588 -0.22722 -0.19592 -0.10830 -0.08556 -0.06244 -0.03387 -0.01757 -0.00899 0.01464 0.02035 0.04702 0.05093 0.07734 0.09085 0.10218 0.12018 0.12724 0.13449 0.14578 0.15294 0.18327 0.19985 0.21535 0.23346 0.24578 0.25562 0.26271 0.27470 0.28622 0.30419 0.31636 0.33536 0.34209 0.35241 0.35474 0.36022 0.36754 0.37366 0.38381 0.40127 0.40697 0.41116 0.41514 0.42626 0.43636 0.44729 0.47562 0.48310 0.49290 0.50468 0.54043 0.55712 0.57668 0.58125 0.59312 0.60203 0.62519 0.63251 0.63327 0.66098 0.66763 0.67328 0.68382 0.70168 0.71182 0.72366 0.75239 0.75810 0.78089 0.79192 0.80094 0.83193 0.85402 0.87719 0.89601 0.91751 0.92996 0.93758 0.97083 0.97795 1.00073 1.03486 1.04573 1.07801 1.10279 1.11926 1.16144 1.19906 1.27671 1.28819 1.41058 1.44454 1.51760 1.58605 1.61564 1.66665 1.71642 4.54523 4.59296 4.65552 6.08147 22.23764 22.48819 22.55246 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74227 1.22730 0.95384 1.02797 1.05579 0.19082 1.82909 1.83012 1.82873 0.16550 0.16520 0.16588 0.54976 0.56215 0.54070 0.23561 0.25109 0.26840 1.13236 0.85940 0.93415 0.94782 1.13292 1.13242 1.15891 0.41037 0.40101 0.48400 1.13231 0.85959 0.92967 0.94419 1.13881 1.27070 1.04142 0.53914 0.55289 0.33440 1.13237 0.85947 0.94122 0.95261 1.16680 1.12894 1.14368 0.47252 0.43330 0.41276 1.13253 0.85921 0.96741 0.88369 1.01584 1.24786 1.10766 0.24925 0.47739 0.40877 1.13278 0.85895 0.97651 1.00164 1.06523 1.07535 1.15855 0.39852 0.41348 0.46831 1.13255 0.85919 0.96759 0.92902 1.01901 1.03607 1.31480 0.25319 0.36587 0.49501 1.15929 0.83097 0.84339 0.73076 0.99790 0.90933 1.13257 0.26463 0.13905 0.36975 1.17433 0.81390 0.75390 0.45898 0.89856 0.91018 0.80707 -0.14719 -0.05116 0.22778 1.17446 0.81388 0.76877 0.35360 0.88259 0.78897 0.84927 -0.10561 0.00520 0.20047 1.17441 0.81400 0.75739 0.56493 0.96207 0.90387 0.73668 0.18246 0.01194 0.22005 1.17436 0.81408 0.75461 0.53279 0.95001 0.90209 0.77295 0.17359 0.01454 0.23646 1.17443 0.81415 0.75930 0.52605 0.91968 0.93423 0.74464 -0.00703 0.10376 0.23405 1.17440 0.81416 0.75567 0.53320 0.91787 0.93676 0.75435 0.00123 0.10697 0.23821 1.17443 0.81403 0.78334 0.24513 0.85432 0.86762 0.79655 0.07480 0.06434 0.13662 0.50878 0.22551 0.50863 0.20872 0.51400 0.24502 0.51421 0.24521 0.46403 0.08871 0.45816 0.11569 0.46170 0.11911 0.45745 0.16729 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 P O O O O O O N C C C C C C C H H H H H H H H 1.409789 -0.593378 -0.743130 -0.643673 -0.349608 -0.549322 -0.372296 -0.377644 0.153661 0.268382 -0.327820 -0.325483 -0.203256 -0.232819 0.188818 0.265716 0.282649 0.240975 0.240578 0.447256 0.426152 0.419195 0.375258 0.00000 4.95763923e-01 4.03887922e-01 3.56712984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2601 1.0266 0.9067 1.8611 -113.1194 -82.2557 -89.5293 -7.6048 -3.5528 -3.6648 -18.1513 12.7124 5.4388 -7.6048 -3.5528 -3.6648 -88.2341 37.5070 -9.1958 -8.9461 7.6301 -18.8880 5.3220 -30.0808 -28.8747 -11.9582 -2610.4700 -1716.8131 -324.4182 155.9145 -238.4810 68.5846 207.9990 -103.3624 168.7298 -644.6573 -455.2511 -366.9150 45.0239 -31.7529 -10.9500 0 -1117.8545206 8.548E-9 5.219E-5 -13.4950198,9.4513885,4.0436314,-5.6539631,-2.6414449,-2.7246894 C01 [X(C7H8N1O6P1)] 0.4957639 0.4038879 0.356713 @ -0.000151711 -0.000108766 -0.000159735 0.000062575 0.000104928 0.000028906 0.000062021 0.000039827 0.000051321 0.000001443 0.000003832 0.000096198 0.000103891 0.000000616 0.000052036 0.000112044 0.000100219 0.000039811 -0.000037174 -0.000025962 0.000010500 -0.000003060 -0.000010714 -0.000070289 -0.000035252 0.000036719 0.000000948 0.000057285 -0.000125994 -0.000003302 -0.000013121 -0.000026688 0.000013592 -0.000009960 -0.000010415 -0.000000564 -0.000027672 0.000008946 0.000006879 0.000018849 0.000008683 0.000008542 -0.000101368 -0.000012540 -0.000039883 -0.000004348 0.000015083 0.000006278 -0.000000796 0.000001617 0.000006450 -0.000005501 0.000002595 0.000011308 -0.000005389 -0.000001781 0.000006567 0.000040865 0.000024067 0.000041854 -0.000021455 -0.000041472 -0.000018121 -0.000019148 0.000025703 -0.000059319 -0.000023017 -0.000008502 -0.000029977 225.05176099999989 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000191397 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H8NO6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.05176099999989 0 1 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8327.inp" -scrdir="/scratch/" chk=000191397-Freq.chk nprocshared=4 mem=3GB #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 000191397 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 31 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000270 0.000068 0.048979 0.012583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.906757e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1153.1085941604 174 404 174 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 225.05176099999989 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.728275 0.000000 1.737056 2.565893 0.000000 1.699438 2.582777 2.752182 0.000000 5.535649 4.200425 4.970054 6.253621 0.000000 1.575907 2.910541 2.805025 2.761068 6.751335 0.000000 4.878046 4.227973 3.737293 5.293622 2.604683 6.277552 0.000000 3.726030 2.924865 2.818048 4.429504 2.277383 5.062060 1.434430 0.000000 3.857497 2.458306 3.837526 4.969180 2.447790 4.744190 3.767887 2.476235 0.000000 2.799074 1.433839 3.347480 3.976598 3.724277 3.526028 4.499038 3.085129 1.418877 0.000000 5.092437 3.735726 5.102395 6.299919 2.880493 5.729479 4.803647 3.672658 1.421248 2.425602 0.000000 3.415220 2.444832 4.309747 4.658034 4.894654 3.546204 5.887399 4.465427 2.475646 1.409668 2.822285 0.000000 4.763095 3.733617 5.448027 6.059160 5.114509 4.784428 6.577413 5.207046 2.854697 2.433650 2.445041 1.410809 0.000000 5.464207 4.234062 5.784724 6.761714 4.276253 5.751782 6.120258 4.887260 2.466856 2.805585 1.408529 2.445886 1.414919 0.000000 4.271035 3.007839 3.763930 5.115525 1.291434 5.464365 2.376809 1.367085 1.497880 2.604281 2.478781 3.887019 4.348993 3.796361 0.000000 3.215713 2.657879 4.461774 4.340085 5.847433 3.000755 6.578828 5.158751 3.458164 2.171131 3.916605 1.094634 2.186537 3.445069 4.772043 0.000000 5.969014 4.602844 5.753638 7.120803 2.519162 6.703190 4.758169 3.886534 2.154825 3.407328 1.094481 3.916261 3.446535 2.188251 2.610956 5.010271 0.000000 5.472458 4.611767 6.298650 6.752290 6.183533 5.223691 7.662549 6.281994 3.949430 3.425327 3.439943 2.171211 1.094766 2.184742 5.443461 2.515795 4.358987 0.000000 6.538095 5.327693 6.815245 7.852713 4.921714 6.743079 6.957471 5.808501 3.453672 3.900064 2.171731 3.438670 2.180918 1.094528 4.650427 4.353628 2.523643 2.520642 0.000000 2.909939 2.557964 1.796932 3.701969 3.267740 4.227321 2.068018 1.032164 2.828053 2.999425 4.120561 4.312695 5.232538 5.156330 2.185193 4.839178 4.526400 6.252826 6.141527 0.000000 2.359116 3.494677 0.989389 3.286011 5.762720 2.993112 4.327729 3.585632 4.678563 4.200682 5.858290 5.028964 6.119057 6.483425 4.593606 5.103608 6.483113 6.902563 7.474706 2.563806 0.000000 2.303433 2.543243 3.097349 0.993316 5.788727 3.599590 4.854416 4.110966 4.797277 3.971716 6.161830 4.824093 6.186086 6.752942 4.766685 4.652019 6.902886 6.957275 7.841673 3.561931 3.781870 0.000000 5.571899 4.657910 4.574999 6.028362 1.932169 6.954980 1.017341 1.900732 3.724177 4.700234 4.543865 6.055982 6.572876 5.929483 2.227854 6.856329 4.299510 7.666529 6.668757 2.805793 5.222097 5.520492 0.000000 C7H8NO6P 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 0 225.05176099999989 AuxInfo=1/0/N:14,13,11,12,9,10,15,8,5,7,3,4,6,2,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1,13.1,15.4/rA:23P4OOOO1O1ONC3C3C3C3C3C3C3HHHHHHHH/rB:s1;s1;s1;;s1;;s7;;s2s9;s9;s10;s12;s11s13;s5s8s9;s12;s11;s13;s14;s8;s3;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6421716 0.4690494 0.2958484 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= 6105 NPrTT= 31214 LenC2= 5524 LenP2D= 18318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 7.08D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1117.30407811159 -1116.17800850382 1.126069607777 -1117.11101148922 -0.933002985405 -1117.46460434203 -0.353592852809 -1117.80430623750 -0.339701895466 -1117.81908061011 -0.014774372611 -1117.85258995372 -0.033509343618 -1117.85399799920 -0.001408045480 -1117.85448271897 -0.000484719769 -1117.85453700255 -0.000054283581 -1117.85454072088 -0.000003718322 -1117.85450902545 0.000031695432 -1117.85450885779 0.000000167659 -1117.85450932654 -0.000000468753 -1117.85450933206 -0.000000005524 -1117.85450940951 -0.000000077443 -1117.85450941148 -0.000000001978 -1117.85450941154 -0.000000000056 -1117.85450941155 -0.000000000011 -1117.85450941154 0.000000000007 -1117.85450941 20 1.113358969356e+03 -4.938194120852e+03 1.553872047923e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 402653184 MDV= 286633464 LenX= 286633464 LenY= 286602747 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594575. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.50D-15 1.39D-09 XBig12= 3.75D+02 8.31D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.50D-15 1.39D-09 XBig12= 1.56D+02 2.80D+00. 69 vectors produced by pass 2 Test12= 9.50D-15 1.39D-09 XBig12= 5.97D-01 1.16D-01. 69 vectors produced by pass 3 Test12= 9.50D-15 1.39D-09 XBig12= 4.83D-04 2.87D-03. 61 vectors produced by pass 4 Test12= 9.50D-15 1.39D-09 XBig12= 1.18D-07 2.84D-05. 15 vectors produced by pass 5 Test12= 9.50D-15 1.39D-09 XBig12= 2.16D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 9.50D-15 1.39D-09 XBig12= 3.64D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 355 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.810 7.094 163.336 1.550 3.575 70.523 309.676 6.072 330.810 -2.726 14.599 125.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1039.200S 2017-10-20T07:47:42.000+02:00 -76.57071 -18.84650 -18.84420 -18.83637 -18.80887 -18.79664 -18.74599 -14.07551 -10.01474 -10.00431 -9.95113 -9.93607 -9.93557 -9.93111 -9.92993 -6.53878 -4.75527 -4.75506 -4.75464 -1.03881 -1.01563 -0.98633 -0.98280 -0.93239 -0.93106 -0.80942 -0.78863 -0.71453 -0.70776 -0.64422 -0.60380 -0.57833 -0.57218 -0.55272 -0.52933 -0.49792 -0.48366 -0.44981 -0.44654 -0.43289 -0.41192 -0.40768 -0.39989 -0.38656 -0.37479 -0.36666 -0.35760 -0.34707 -0.34381 -0.33909 -0.33306 -0.32579 -0.31168 -0.29835 -0.29299 -0.28632 -0.25266 -0.24588 -0.22722 -0.19592 -0.10830 -0.08556 -0.06245 -0.03387 -0.01759 -0.00898 0.01464 0.02033 0.04702 0.05092 0.07734 0.09085 0.10218 0.12018 0.12724 0.13450 0.14577 0.15293 0.18327 0.19981 0.21537 0.23347 0.24577 0.25560 0.26269 0.27472 0.28618 0.30421 0.31634 0.33534 0.34211 0.35240 0.35472 0.36021 0.36751 0.37367 0.38381 0.40129 0.40695 0.41113 0.41515 0.42625 0.43636 0.44727 0.47562 0.48310 0.49291 0.50471 0.54045 0.55712 0.57669 0.58126 0.59312 0.60203 0.62520 0.63249 0.63327 0.66099 0.66762 0.67329 0.68382 0.70167 0.71179 0.72365 0.75236 0.75807 0.78087 0.79192 0.80094 0.83195 0.85402 0.87719 0.89601 0.91750 0.92996 0.93757 0.97082 0.97795 1.00071 1.03486 1.04575 1.07798 1.10279 1.11927 1.16142 1.19906 1.27671 1.28816 1.41055 1.44454 1.51758 1.58602 1.61564 1.66663 1.71638 4.54520 4.59293 4.65554 6.08145 22.23765 22.48819 22.55246 22.56194 22.64028 22.65324 22.75035 31.44160 41.34891 41.42015 41.44657 41.45239 41.50336 41.54679 166.41794 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 P O O O O O O N C C C C C C C H H H H H H H H 1.409433 -0.593392 -0.743047 -0.643617 -0.349560 -0.549263 -0.372294 -0.377578 0.153768 0.268826 -0.327858 -0.325749 -0.203312 -0.232832 0.188665 0.265729 0.282645 0.240977 0.240576 0.447239 0.426166 0.419204 0.375277 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 P O O O O O O N C C C C C C C 1.409433 -0.593392 -0.316881 -0.224413 -0.349560 -0.549263 0.002983 0.069660 0.153768 0.268826 -0.045213 -0.060020 0.037664 0.007745 0.188665 0.00000 3.23994336e-01 -5.29973212e-01 -3.88003012e-01 1.54810422e+02 7.09391166e+00 1.63335741e+02 1.55001322e+00 3.57452863e+00 7.05226026e+01 -9.6475 -0.2476 -0.0020 -0.0016 0.0002 6.0582 31.9324 71.7417 77.1616 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 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 31.8921 71.7361 77.1611 96.5641 113.3934 144.7922 171.8531 198.6160 206.3397 253.8341 277.8639 288.0020 302.1075 322.7038 344.8402 365.6208 376.8821 387.0336 439.7330 475.2538 534.2101 551.9729 564.0275 623.1173 649.2198 669.4347 696.2541 742.7772 759.8698 776.9081 810.9068 830.7345 881.9299 883.2638 965.1003 978.5509 981.4474 997.4241 1019.0271 1040.4824 1076.0081 1126.4499 1144.5386 1172.3669 1177.7449 1263.5427 1318.7946 1357.3545 1376.8966 1428.2573 1470.2886 1503.2140 1570.3881 1586.9317 1607.9912 3143.7211 3155.8572 3166.7758 3175.5830 3178.1908 3354.6120 3564.6000 3614.1047 7.4975 6.6280 8.4645 5.9626 7.2569 8.0221 2.6502 6.2907 6.6462 4.0058 1.9161 3.1891 3.7621 7.3244 5.9668 3.3644 5.4485 2.9912 4.2519 5.2546 4.9810 1.5622 2.9409 8.3211 8.0128 3.2332 7.0405 4.0213 8.0207 1.2872 1.2856 7.0881 1.5041 5.0298 1.3976 1.6668 4.1548 1.3443 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