Gaussian 09 GINC-KIMIK2078 CBGUSER 000266907 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 257.06376099999994 0 1 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26084.inp" -scrdir="/scratch/" chk=000266907.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 000266907 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 31 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 6 7 8 15 16 17 15 18 16 19 17 20 12 15 21 13 16 22 14 17 23 24 25 26 27 28 29 1.4661 1.7636 1.7608 1.7616 1.2335 1.2331 1.2333 1.3977 1.0549 1.3968 1.0552 1.3965 1.056 1.4247 1.4204 1.0289 1.4242 1.4231 1.0301 1.4242 1.4232 1.0301 1.0318 1.0317 1.0318 1.0307 1.0308 1.0318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 24 10 10 26 11 11 28 3 3 6 4 4 7 5 5 8 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 8 7 8 8 15 18 18 16 19 19 17 20 20 15 21 21 16 22 22 17 23 23 24 25 25 26 27 27 28 29 29 6 9 9 7 10 10 8 11 11 114.9523 114.4113 114.337 103.6114 103.7923 104.3855 121.0552 117.3261 120.6893 120.5843 118.4271 120.9886 121.5917 117.7768 120.629 118.644 110.4249 120.0745 118.3919 110.2081 119.429 118.3964 110.2221 119.4689 111.384 107.5845 105.5641 111.5626 107.7563 105.7057 107.7478 111.5598 105.6943 122.4269 120.4898 117.0398 122.3609 120.583 116.9255 122.591 120.4557 116.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 18 18 1 1 19 19 1 1 20 20 15 15 21 21 12 12 21 21 16 16 22 22 13 13 22 22 17 17 23 23 14 14 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 17 20 3 9 3 9 4 10 4 10 5 11 5 11 24 25 24 25 3 6 3 6 26 27 26 27 4 7 4 7 28 29 28 29 5 8 5 8 88.5051 -80.5346 -145.9269 45.0334 -37.1034 153.8569 89.0045 -91.1153 -36.9089 142.9713 -145.2901 34.5902 93.11 -87.4697 -140.8901 38.5302 -32.6422 146.7781 12.6656 -164.945 -178.6622 3.7272 7.6429 -176.4923 -172.2343 3.6306 7.241 -176.863 -172.163 3.733 25.4315 -89.8062 -118.9311 125.8311 13.7621 -168.5784 154.6406 -27.6998 -28.4964 87.1089 114.0758 -130.3188 -13.922 170.1352 -153.0139 31.0433 87.1374 -28.4475 -130.1958 114.2192 -13.596 170.4151 -152.7799 31.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7391 LenP2D= 23234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 3.03D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00332 0.00879 0.00977 0.01005 0.01211 0.01220 0.01376 0.01390 0.01398 0.01409 0.01449 0.01477 0.01569 0.01595 0.01701 0.02606 0.02821 0.04615 0.04815 0.04942 0.04954 0.05468 0.05672 0.08700 0.09263 0.10957 0.14605 0.15440 0.15781 0.15939 0.15960 0.15983 0.16003 0.16014 0.16070 0.16093 0.16470 0.16734 0.17074 0.20148 0.21728 0.22013 0.22034 0.23420 0.23789 0.24483 0.24931 0.25008 0.25336 0.28376 0.28551 0.28999 0.36909 0.37543 0.38391 0.39497 0.39934 0.40234 0.41749 0.41875 0.41993 0.42109 0.42503 0.42507 0.42522 0.42581 0.42655 0.42704 0.42771 0.42880 0.43106 0.43938 0.45171 0.49564 0.54804 0.61346 0.66049 0.88159 0.89725 0.90283 RFO step: Lambda=-5.20644160D-07. 1 2 3 0.00252752 0.00000483 0.00000000 0.00000222 0.00000066 0.00000066 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.99541 3.33432 3.33356 3.33379 2.41992 2.41965 2.41992 2.63474 1.96576 2.63514 1.96670 2.63504 1.96640 2.67173 2.62552 1.92854 2.67148 2.62564 1.92853 2.67171 2.62568 1.92853 1.94331 1.94438 1.94432 1.94333 1.94331 1.94438 2.02430 2.02542 2.02519 1.78403 1.78392 1.78312 2.15179 1.95333 2.17806 2.14977 1.95423 2.17917 2.15340 1.95324 2.17650 2.13222 2.02256 2.12213 2.13249 2.02297 2.12250 2.13247 2.02279 2.12190 1.94145 1.93925 1.94114 1.93949 1.94140 1.94108 1.94151 1.93930 1.94111 2.14905 2.12899 2.00508 2.14889 2.12930 2.00490 2.15004 2.12883 2.00423 1.54758 -1.58904 -2.51460 0.63196 -0.67305 2.47352 1.54478 -1.60170 -0.67551 2.46120 -2.51768 0.61903 1.55815 -1.59282 -2.50498 0.62723 -0.66272 2.46949 0.21314 -2.94111 -2.93407 0.19487 0.20637 -2.94930 -2.92970 0.19781 0.20705 -2.94850 -2.92397 0.20368 1.18792 -0.98486 -2.07209 2.03832 0.02737 -3.10173 -2.98912 0.16497 -0.99957 1.17327 2.03406 -2.07628 0.02883 -3.09887 -2.99871 0.15678 1.18332 -0.98950 -2.07433 2.03603 0.02815 -3.09968 -2.99086 0.16450 -0.00033 -0.00002 0.00009 0.00015 0.00001 0.00017 0.00006 0.00003 0.00006 -0.00001 0.00002 0.00008 -0.00007 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00002 -0.00006 -0.00004 0.00008 -0.00004 -0.00001 0.00005 0.00005 -0.00004 -0.00001 0.00014 -0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00003 0.00005 -0.00008 0.00004 0.00004 -0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00006 -0.00002 0.00001 0.00000 0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00003 -0.00043 -0.00016 0.00022 0.00023 0.00002 0.00011 0.00005 -0.00004 0.00021 -0.00010 -0.00001 -0.00005 -0.00017 -0.00007 -0.00003 0.00001 -0.00015 0.00000 0.00002 -0.00012 -0.00002 0.00002 0.00007 0.00007 0.00000 0.00007 0.00008 0.00001 0.00027 -0.00014 -0.00025 -0.00030 0.00023 0.00021 -0.00026 -0.00022 0.00048 0.00028 -0.00019 -0.00009 -0.00026 0.00005 0.00024 0.00034 -0.00006 -0.00012 0.00015 0.00014 -0.00029 0.00019 0.00006 -0.00025 -0.00003 0.00022 -0.00024 -0.00014 0.00024 0.00000 0.00025 -0.00005 -0.00001 -0.00007 0.00015 -0.00008 0.00011 -0.00008 -0.00003 -0.00007 0.00004 0.00005 -0.00067 -0.00139 -0.00091 -0.00162 -0.00070 -0.00142 0.00120 0.00156 0.00117 0.00153 0.00095 0.00131 -0.00170 0.00070 -0.00133 0.00107 -0.00153 0.00087 -0.00037 -0.00044 0.00044 0.00037 0.00081 0.00115 0.00040 0.00073 0.00127 0.00304 -0.00144 0.00033 -0.00294 -0.00276 -0.00145 -0.00127 0.00048 0.00055 -0.00109 -0.00102 0.00191 0.00198 0.00184 0.00190 0.00018 -0.00015 0.00023 -0.00010 0.00172 0.00159 0.00175 0.00162 0.00072 -0.00103 0.00066 -0.00108 -0.00020 -0.00014 0.00025 0.00015 -0.00002 0.00016 0.00004 0.00011 0.00020 0.00000 -0.00009 0.00010 -0.00013 -0.00003 0.00002 0.00004 0.00004 -0.00001 0.00003 -0.00005 -0.00003 0.00004 -0.00004 -0.00006 -0.00002 -0.00005 -0.00007 -0.00005 0.00044 0.00003 -0.00011 -0.00044 0.00007 -0.00008 -0.00016 0.00000 0.00017 0.00049 -0.00025 -0.00024 -0.00016 0.00010 0.00007 0.00000 0.00032 -0.00037 0.00007 0.00022 -0.00021 0.00006 0.00022 -0.00017 0.00011 -0.00019 0.00028 0.00021 -0.00013 0.00019 -0.00014 0.00009 0.00025 -0.00003 0.00012 -0.00009 0.00005 -0.00012 0.00007 -0.00008 0.00003 0.00004 -0.00047 -0.00157 -0.00049 -0.00159 -0.00068 -0.00178 0.00160 0.00107 0.00135 0.00083 0.00142 0.00089 -0.00178 -0.00037 -0.00123 0.00019 -0.00169 -0.00028 0.00063 0.00046 0.00187 0.00170 -0.00007 -0.00011 0.00053 0.00048 0.00104 0.00038 -0.00056 -0.00122 0.00069 0.00039 0.00020 -0.00010 0.00011 0.00028 0.00058 0.00075 -0.00118 -0.00088 -0.00036 -0.00006 0.00075 0.00080 -0.00014 -0.00009 -0.00081 -0.00111 0.00020 -0.00009 0.00045 0.00110 -0.00065 0.00001 -0.00062 -0.00031 0.00047 0.00038 0.00000 0.00027 0.00009 0.00007 0.00041 -0.00010 -0.00010 0.00005 -0.00030 -0.00010 -0.00001 0.00005 -0.00011 -0.00001 0.00005 -0.00017 -0.00005 0.00005 0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00071 -0.00011 -0.00036 -0.00074 0.00031 0.00013 -0.00042 -0.00022 0.00064 0.00076 -0.00044 -0.00032 -0.00042 0.00014 0.00031 0.00034 0.00026 -0.00049 0.00022 0.00036 -0.00050 0.00025 0.00028 -0.00042 0.00008 0.00003 0.00003 0.00007 0.00011 0.00018 0.00012 0.00004 0.00024 -0.00010 0.00027 -0.00017 0.00016 -0.00019 0.00004 -0.00015 0.00007 0.00009 -0.00114 -0.00296 -0.00140 -0.00321 -0.00138 -0.00320 0.00279 0.00263 0.00252 0.00236 0.00236 0.00221 -0.00349 0.00033 -0.00256 0.00126 -0.00322 0.00060 0.00027 0.00002 0.00231 0.00207 0.00074 0.00103 0.00092 0.00121 0.00231 0.00342 -0.00200 -0.00089 -0.00224 -0.00237 -0.00125 -0.00137 0.00059 0.00083 -0.00051 -0.00027 0.00073 0.00110 0.00147 0.00185 0.00093 0.00065 0.00009 -0.00019 0.00091 0.00048 0.00196 0.00153 0.00117 0.00008 0.00001 -0.00108 2.99479 3.33402 3.33403 3.33417 2.41991 2.41991 2.42002 2.63481 1.96617 2.63504 1.96659 2.63509 1.96610 2.67163 2.62550 1.92859 2.67137 2.62563 1.92858 2.67154 2.62562 1.92858 1.94334 1.94439 1.94429 1.94334 1.94332 1.94434 2.02501 2.02531 2.02483 1.78329 1.78422 1.78325 2.15137 1.95311 2.17870 2.15053 1.95379 2.17885 2.15298 1.95339 2.17681 2.13255 2.02282 2.12164 2.13271 2.02333 2.12200 2.13272 2.02307 2.12148 1.94153 1.93928 1.94117 1.93956 1.94151 1.94126 1.94163 1.93934 1.94135 2.14895 2.12926 2.00490 2.14905 2.12911 2.00494 2.14989 2.12890 2.00432 1.54643 -1.59200 -2.51600 0.62875 -0.67443 2.47032 1.54757 -1.59906 -0.67299 2.46356 -2.51532 0.62123 1.55466 -1.59249 -2.50754 0.62849 -0.66594 2.47009 0.21341 -2.94108 -2.93175 0.19694 0.20711 -2.94827 -2.92878 0.19903 0.20936 -2.94508 -2.92596 0.20279 1.18567 -0.98722 -2.07334 2.03695 0.02796 -3.10089 -2.98963 0.16470 -0.99884 1.17437 2.03554 -2.07444 0.02976 -3.09822 -2.99862 0.15658 1.18423 -0.98901 -2.07238 2.03756 0.02932 -3.09960 -2.99085 0.16342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000050 0.007660 0.002527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.360901e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 3 4 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 2 6 7 8 15 16 17 15 18 16 19 17 20 12 15 21 13 16 22 14 17 23 24 25 26 27 28 29 1.5851 1.7644 1.764 1.7642 1.2806 1.2804 1.2806 1.3942 1.0402 1.3945 1.0407 1.3944 1.0406 1.4138 1.3894 1.0205 1.4137 1.3894 1.0205 1.4138 1.3894 1.0205 1.0284 1.0289 1.0289 1.0284 1.0284 1.0289 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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|-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 2 2 2 6 6 7 1 1 15 1 1 16 1 1 17 12 12 15 13 13 16 14 14 17 9 9 24 10 10 26 11 11 28 3 3 6 4 4 7 5 5 8 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 7 8 7 8 8 15 18 18 16 19 19 17 20 20 15 21 21 16 22 22 17 23 23 24 25 25 26 27 27 28 29 29 6 9 9 7 10 10 8 11 11 115.9839 116.048 116.0349 102.2173 102.2109 102.1651 123.2885 111.9173 124.7935 123.1727 111.9693 124.8573 123.3806 111.9126 124.7045 122.1669 115.8844 121.5892 122.1829 115.9079 121.6106 122.1817 115.8971 121.576 111.2368 111.1109 111.2189 111.1244 111.2342 111.2155 111.2403 111.1138 111.2172 123.1315 121.982 114.8824 123.1223 122.0001 114.8725 123.1883 121.973 114.8337 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 7 7 8 8 2 2 6 6 8 8 2 2 6 6 7 7 1 1 18 18 1 1 19 19 1 1 20 20 15 15 21 21 12 12 21 21 16 16 22 22 13 13 22 22 17 17 23 23 14 14 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 16 16 16 16 17 17 17 17 12 12 12 12 15 15 15 15 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 15 18 15 18 15 18 16 19 16 19 16 19 17 20 17 20 17 20 3 9 3 9 4 10 4 10 5 11 5 11 24 25 24 25 3 6 3 6 26 27 26 27 4 7 4 7 28 29 28 29 5 8 5 88.6697 -91.0455 -144.0761 36.2088 -38.5628 141.722 88.5095 -91.7704 -38.7036 141.0165 -144.2524 35.4677 89.2753 -91.262 -143.5251 35.9377 -37.9713 141.4915 12.2121 -168.5131 -168.1096 11.1651 11.824 -168.9824 -167.8597 11.3339 11.8629 -168.9364 -167.5309 11.6699 68.0627 -56.4281 -118.722 116.7872 1.5682 -177.7159 -171.2641 9.4519 -57.2711 67.2234 116.5433 -118.9622 1.6516 -177.552 -171.8136 8.9827 67.7994 -56.694 -118.8505 116.656 1.6128 -177.5987 -171.3636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.06376099999994 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.466132 0.000000 3.018521 3.758746 0.000000 2.995296 3.702674 4.946945 0.000000 3.023237 3.787327 4.934907 4.941708 0.000000 1.763639 2.727932 2.307346 2.663851 4.440663 0.000000 1.760835 2.717345 4.458904 2.305533 2.669007 2.769950 0.000000 1.761575 2.716868 2.672530 4.463875 2.307976 2.773968 2.782977 0.000000 4.036822 4.719606 2.305799 4.516194 6.528418 2.403301 5.138623 4.501775 0.000000 4.046530 4.793625 6.486394 2.308984 4.483163 4.452285 2.403471 5.114217 6.540627 0.000000 4.054814 4.825527 4.464691 6.496961 2.307805 5.083322 4.473330 2.402021 6.534043 6.500297 0.000000 5.203817 5.881713 2.749481 5.895357 7.437198 3.696604 6.377727 5.306160 1.424682 7.839201 7.037095 0.000000 5.184518 5.809440 7.482410 2.748670 5.906371 5.302321 3.696492 6.409822 7.148985 1.424240 7.902607 8.469295 0.000000 5.199605 5.866562 5.888743 7.487354 2.745880 6.377661 5.317235 3.695790 7.935973 7.104314 1.424217 8.445911 8.522446 0.000000 2.758098 3.570315 1.233476 3.981249 5.161434 1.397673 4.020139 3.087035 1.420351 5.773227 5.191688 2.446866 6.612965 6.588980 0.000000 2.748556 3.555767 5.167277 1.233090 3.974971 3.069258 1.396826 4.024246 5.242390 1.423109 5.782616 6.572022 2.445655 6.616499 4.426141 0.000000 2.762416 3.600783 3.966323 5.168691 1.233299 3.999975 3.081535 1.396529 5.813383 5.207376 1.423220 6.571077 6.605930 2.445789 4.418843 4.426778 0.000000 2.435450 3.232940 3.246919 1.948844 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-3.3239 14.4201 -29.3918 34.2073 25.3931 40.8050 17.5360 1.1467 9.5079 35.0491 -14.2362 -3239.3177 -3249.9532 -587.0876 -77.6434 149.3581 -45.7767 184.3633 49.3985 108.0825 -1071.4998 -588.0930 -622.8443 -54.0734 10.6833 53.2644 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.06376099999994 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.585105 0.000000 3.100489 3.930420 0.000000 3.096792 3.922211 5.054314 0.000000 3.103074 3.940257 5.052271 5.049710 0.000000 1.764448 2.841923 2.352752 2.735485 4.501930 0.000000 1.764044 2.842563 4.503524 2.352718 2.732228 2.746360 0.000000 1.764166 2.842466 2.736227 4.503809 2.353530 2.746331 2.745131 0.000000 4.011716 4.818710 2.335564 4.432026 6.543700 2.346137 5.033741 4.473387 0.000000 4.011323 4.821790 6.544031 2.335705 4.423357 4.470681 2.346244 5.031557 6.469916 0.000000 4.012542 4.826574 4.426920 6.543998 2.335542 5.030177 4.469392 2.345707 6.468202 6.466449 0.000000 5.230150 5.977031 2.822658 5.824737 7.571854 3.674639 6.344615 5.390137 1.413818 7.829309 7.121524 0.000000 5.229338 5.979571 7.571523 2.823274 5.814752 5.386653 3.674722 6.342202 7.122434 1.413686 7.824991 8.467388 0.000000 5.231857 5.988399 5.817757 7.571078 2.822876 6.340055 5.385681 3.674439 7.825421 7.118327 1.413806 8.463887 8.461890 0.000000 2.785254 3.702248 1.280564 4.018261 5.241858 1.394244 4.001571 3.100825 1.389364 5.785600 5.155371 2.453724 6.669034 6.531140 0.000000 2.783575 3.700313 5.243410 1.280421 4.012730 3.099542 1.394458 4.000851 5.158958 1.389431 5.784418 6.536518 2.453855 6.667600 4.442009 0.000000 2.786319 3.708973 4.015907 5.241364 1.280569 3.999450 3.097049 1.394405 5.785664 5.153705 1.389449 6.669987 6.530412 2.453963 4.440421 4.438986 0.000000 2.359152 3.334416 3.300981 1.893978 4.997526 1.040237 2.756757 3.591232 2.612086 3.948091 5.839155 4.021011 4.657651 7.079233 2.163608 2.608593 4.711192 0.000000 2.359793 3.341240 4.995876 3.301552 1.886488 3.588536 1.040730 2.751506 5.839255 2.613625 3.942333 7.080170 4.022126 4.652713 4.710014 2.164837 2.601611 3.730300 0.000000 2.359078 3.336689 1.892975 4.999711 3.300756 2.754857 3.589266 1.040575 3.949151 5.839422 2.610744 4.659698 7.080390 4.019254 2.608087 4.712063 2.163187 3.730602 3.726039 0.000000 4.285889 5.018356 3.251707 4.025246 6.969360 2.547416 5.098313 5.064862 1.020541 6.224166 7.182782 2.073684 6.703542 8.522445 2.111233 4.956707 6.359959 2.404381 6.004119 4.698965 0.000000 4.287370 5.028280 6.967819 3.252318 4.013902 5.061988 2.547182 5.093803 7.182795 1.020535 6.216600 8.523860 2.073817 6.694890 6.358541 2.111502 4.948423 4.698050 2.404910 6.001028 7.035408 0.000000 4.286034 5.024537 4.020414 6.970296 3.251689 5.094782 5.061098 2.546356 6.222764 7.181550 1.020533 6.703050 8.522636 2.073806 4.953431 6.359225 2.111171 6.003594 4.692324 2.402980 7.035017 7.029508 0.000000 5.537865 6.471828 2.932385 6.182369 7.529772 4.048306 6.541706 5.422098 2.027234 8.017664 6.904410 1.028357 8.676865 8.179098 2.800054 6.787033 6.589068 4.438316 7.180039 4.636845 2.754765 8.667197 6.459599 0.000000 5.391714 5.926250 2.772977 6.397506 7.770276 4.025099 6.720073 5.476932 2.026193 8.393891 7.144102 1.028923 9.121472 8.509505 2.725263 7.052321 6.782598 4.527639 7.425794 4.663686 2.744327 9.038781 6.620326 1.697680 0.000000 5.397832 5.932869 7.780915 2.783268 6.391244 5.486351 4.029244 6.724407 7.159653 2.026210 8.394223 8.527286 1.028889 9.119195 6.794451 2.730723 7.051183 4.675359 4.531067 7.434361 6.636578 2.743325 9.042481 8.849760 9.147429 0.000000 5.528607 6.464114 7.520243 2.923171 6.170924 5.406065 4.044499 6.534598 6.892261 2.027093 8.012341 8.170853 1.028364 8.672225 6.576540 2.794727 6.778596 4.620964 4.437642 7.174822 6.445200 2.756018 8.665295 8.307866 8.911636 1.697625 0.000000 5.535916 6.479065 6.170215 7.526612 2.929698 6.532403 5.414093 4.046780 8.009243 6.898141 2.027263 8.669206 8.174482 1.028354 6.776683 6.583694 2.798656 7.175112 4.626664 4.434284 8.662438 6.447026 2.755527 8.310627 8.828067 8.918362 8.312169 0.000000 5.397587 5.942865 6.395764 7.771281 2.776158 6.720416 5.476124 4.026667 8.394381 7.143360 2.026218 9.121921 8.509402 1.028924 7.051845 6.782687 2.727193 7.429234 4.660526 4.528403 9.041118 6.615786 2.743802 8.923550 9.134328 9.132126 8.833146 1.697663 0.000000 0.3443109 0.3439162 0.1976307 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7380 LenP2D= 23152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1254.60604693705 -1253.95817433090 0.647872606154 -1254.93490926226 -0.976734931362 -1255.12351436070 -0.188605098437 -1255.19886990486 -0.075355544165 -1255.20961617698 -0.010746272116 -1255.21254925133 -0.002933074350 -1255.21283348323 -0.000284231899 -1255.21284930553 -0.000015822307 -1255.21285386063 -0.000004555094 -1255.21277980879 0.000074051839 -1255.21277848352 0.000001325265 -1255.21278042231 -0.000001938786 -1255.21278046643 -0.000000044116 -1255.21278049589 -0.000000029468 -1255.21278049723 -0.000000001335 -1255.21278049750 -0.000000000274 -1255.21278049754 -0.000000000036 -1255.21278050 18 1.251002571319e+03 -5.888551608172e+03 1.914926280692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.83018844e-02 -1.66080318e-01 -1.33716074e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 15 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007239891 -0.014286030 -0.120985454 0.008300694 0.016315253 0.135100264 -0.035056737 -0.046697438 0.008710866 0.058414350 -0.004236330 0.005398133 -0.023996165 0.053708724 -0.001720336 0.023285752 0.001660238 -0.008964770 -0.015295914 0.016596917 -0.013021468 -0.009091994 -0.022668545 -0.007850337 -0.008271222 0.014435531 -0.013595415 -0.010590102 -0.002374814 0.019721335 0.009823444 -0.004358951 0.019812065 0.000784911 -0.012338374 0.011121374 0.011531484 -0.001567855 -0.011973779 -0.005883311 0.008486476 -0.013091752 0.039533637 0.032245870 -0.003732335 -0.047819035 0.010955398 -0.013626660 0.012159527 -0.049025327 -0.006441635 -0.018994423 -0.007228488 0.004431473 0.015442910 -0.011121567 0.006535982 0.002980423 0.020405383 0.001787844 -0.003591562 0.002065524 0.006491192 0.001326356 -0.007545810 -0.002431913 0.005517822 0.004245464 -0.004012456 -0.003498978 0.003867942 -0.006184436 0.005384353 -0.000184317 -0.000069155 -0.002192139 0.000331791 0.007588245 -0.002475668 0.003496076 -0.003885311 -0.002266924 -0.004507975 -0.002789324 0.001778402 -0.000674768 0.007677767 0.135100264 0.025753962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1255.25140891465 -1255.25143729426 -0.000028379610 -1255.25143464646 0.000002647799 -1255.25143779019 -0.000003143722 -1255.25143782086 -0.000000030674 -1255.25143784906 -0.000000028204 -1255.25143785260 -0.000000003540 -1255.25143785271 -0.000000000108 -1255.25143785276 -0.000000000053 -1255.25143785 9 1.250296799578e+03 -5.864489529423e+03 1.903494014886e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 402653184 MDV= 192312985 LenX= 192312985 LenY= 192271740 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74219 1.22742 0.95305 1.02828 1.02498 0.21154 1.82866 1.82871 1.83262 0.16641 0.16639 0.16420 0.54256 0.54325 0.59978 0.29790 0.29646 0.13507 1.13273 0.85902 0.97007 1.00281 1.18522 1.18254 0.94246 0.45541 0.45409 0.32636 1.13247 0.85930 0.96318 0.86500 1.14597 1.14289 1.10670 0.35828 0.35214 0.43242 1.13247 0.85930 0.96320 0.86492 1.01995 1.24938 1.12629 0.24070 0.45919 0.44287 1.13247 0.85930 0.96314 0.86508 1.25883 1.03179 1.10509 0.45808 0.24863 0.43580 1.15915 0.83118 0.80458 0.83308 1.01665 0.96845 1.13789 0.36874 0.21423 0.47910 1.15915 0.83118 0.80454 0.83357 1.00130 1.00473 1.11686 0.28888 0.32064 0.45307 1.15915 0.83118 0.80449 0.83335 0.95618 1.00424 1.16258 0.22150 0.34805 0.49284 1.15911 0.83130 0.82250 0.69003 0.97196 0.91466 1.21506 0.16906 0.14447 0.46453 1.15911 0.83130 0.82243 0.69003 0.96894 0.95780 1.17505 0.16978 0.18655 0.42182 1.15911 0.83130 0.82249 0.69016 0.90587 0.98320 1.21258 0.14836 0.16651 0.46324 1.15938 0.83110 0.84844 0.76075 1.23399 0.82261 0.98293 0.54377 0.11622 0.20174 1.15938 0.83110 0.84841 0.76068 1.02535 1.05201 0.96225 0.27700 0.38926 0.19545 1.15938 0.83110 0.84844 0.76075 0.84667 1.22537 0.96748 0.18519 0.49106 0.18546 1.17453 0.81454 0.79998 0.08895 0.85386 0.84887 0.77798 0.01949 0.08564 0.13803 1.17453 0.81454 0.79998 0.08885 0.85773 0.83936 0.78355 0.06175 0.04955 0.13179 1.17453 0.81454 0.79998 0.08910 0.84252 0.86349 0.77452 0.07543 0.02368 0.14415 0.45430 0.13673 0.45387 0.13704 0.45410 0.13693 0.49066 0.17766 0.49065 0.17763 0.49064 0.17755 0.49772 0.19731 0.49595 0.19238 0.49603 0.19241 0.49768 0.19732 0.49770 0.19727 0.49597 0.19241 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O N N N N N N N N N C C C H H H H H H H H H H H H 1.410515 -0.510724 -0.358344 -0.358264 -0.358214 -0.813049 -0.813918 -0.813563 -0.382696 -0.382811 -0.382829 -0.500933 -0.500908 -0.500899 0.398129 0.398363 0.398052 0.408963 0.409093 0.408976 0.331677 0.331717 0.331808 0.304977 0.311676 0.311556 0.305001 0.305029 0.311621 0.00000 -9.04464271e-02 -2.07868226e-01 -1.81273154e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2299 -0.5283 -4.6075 4.6434 -98.7386 -98.9057 -113.8937 -0.0296 -0.5505 -1.5117 5.1074 4.9403 -10.0477 -0.0296 -0.5505 -1.5117 -12.6920 -2.4469 13.2756 35.3648 23.9636 15.6468 5.3262 1.3865 17.3848 -4.2431 -3129.1644 -3076.7192 -625.6652 1.5362 119.3632 -9.2640 228.7485 47.4011 129.9678 -1071.2193 -576.3801 -599.7971 -22.3580 -34.3654 20.7193 0 -1255.2514379 9.02E-9 8.5E-5 3.7972256,3.6729808,-7.4702065,-0.022027,-0.4093006,-1.1239405 C01 [X(C3H12N9O4P1)] -0.0904464 -0.2078682 -1.8127315 @ 0.000106981 0.000013128 0.000496105 -0.000042175 -0.000040348 -0.000321109 -0.000039700 0.000013418 -0.000020873 0.000173328 -0.000021664 -0.000014673 -0.000068852 0.000045325 0.000023008 -0.000013532 -0.000015552 -0.000003136 0.000109877 0.000091938 -0.000069676 0.000040186 -0.000098203 -0.000085028 0.000052556 -0.000101502 0.000009000 0.000082939 0.000062388 0.000000509 -0.000117367 0.000061225 0.000044191 -0.000032299 -0.000043904 -0.000027536 0.000053251 -0.000001497 -0.000018892 -0.000008766 0.000062096 -0.000008632 0.000007264 -0.000021948 0.000025987 -0.000249406 0.000020768 0.000008692 0.000010114 -0.000138674 -0.000090942 -0.000001216 0.000070351 -0.000039367 -0.000023650 -0.000007878 0.000006513 -0.000048367 0.000052502 0.000017329 -0.000029934 0.000071894 0.000009049 -0.000037042 -0.000053864 0.000032095 0.000066787 -0.000007310 0.000015224 0.000001722 0.000011896 -0.000001687 0.000020064 0.000033096 -0.000006842 -0.000022983 0.000000570 0.000007396 -0.000021735 0.000000677 0.000003053 0.000017457 -0.000023379 0.000006591 0.000014497 -0.000035548 0.000003653 257.06376099999994 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000266907 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C3H12N9O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.06376099999994 0 1 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13619.inp" -scrdir="/scratch/" chk=000266907-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 000266907 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 31 16 16 16 16 14 14 14 14 14 14 14 14 14 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 2 2 2 2 2 2 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000566 0.000098 0.024768 0.009594 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.063592e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1455.4472369784 202 468 202 70 70 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 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.06376099999994 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.585105 0.000000 3.100490 3.930421 0.000000 3.096792 3.922211 5.054315 0.000000 3.103075 3.940258 5.052272 5.049711 0.000000 1.764449 2.841923 2.352752 2.735486 4.501930 0.000000 1.764044 2.842563 4.503524 2.352718 2.732229 2.746360 0.000000 1.764165 2.842465 2.736227 4.503808 2.353530 2.746331 2.745130 0.000000 4.011716 4.818710 2.335564 4.432026 6.543701 2.346136 5.033741 4.473387 0.000000 4.011323 4.821790 6.544031 2.335705 4.423357 4.470681 2.346244 5.031556 6.469916 0.000000 4.012543 4.826575 4.426920 6.543999 2.335543 5.030177 4.469393 2.345708 6.468201 6.466450 0.000000 5.230149 5.977031 2.822658 5.824737 7.571853 3.674638 6.344614 5.390137 1.413817 7.829308 7.121524 0.000000 5.229338 5.979570 7.571523 2.823274 5.814753 5.386653 3.674723 6.342202 7.122434 1.413685 7.824991 8.467388 0.000000 5.231858 5.988400 5.817757 7.571079 2.822876 6.340055 5.385681 3.674440 7.825422 7.118327 1.413807 8.463887 8.461890 0.000000 2.785255 3.702248 1.280564 4.018261 5.241859 1.394244 4.001571 3.100825 1.389364 5.785600 5.155371 2.453723 6.669034 6.531141 0.000000 2.783575 3.700313 5.243411 1.280421 4.012731 3.099542 1.394458 4.000850 5.158959 1.389431 5.784419 6.536518 2.453855 6.667601 4.442010 0.000000 2.786319 3.708973 4.015907 5.241364 1.280569 3.999450 3.097049 1.394405 5.785664 5.153705 1.389449 6.669986 6.530412 2.453963 4.440422 4.438987 0.000000 2.359152 3.334415 3.300982 1.893978 4.997526 1.040237 2.756756 3.591231 2.612087 3.948091 5.839155 4.021011 4.657651 7.079233 2.163609 2.608593 4.711192 0.000000 2.359794 3.341240 4.995876 3.301553 1.886488 3.588536 1.040731 2.751506 5.839255 2.613625 3.942334 7.080170 4.022126 4.652714 4.710014 2.164837 2.601611 3.730300 0.000000 2.359078 3.336689 1.892975 4.999711 3.300756 2.754856 3.589266 1.040575 3.949151 5.839422 2.610745 4.659697 7.080390 4.019255 2.608087 4.712063 2.163187 3.730601 3.726039 0.000000 4.285889 5.018356 3.251707 4.025246 6.969360 2.547415 5.098313 5.064862 1.020542 6.224166 7.182782 2.073684 6.703542 8.522446 2.111233 4.956707 6.359959 2.404381 6.004119 4.698965 0.000000 4.287370 5.028280 6.967820 3.252319 4.013903 5.061988 2.547182 5.093803 7.182795 1.020536 6.216600 8.523860 2.073818 6.694890 6.358542 2.111502 4.948423 4.698050 2.404910 6.001028 7.035408 0.000000 4.286034 5.024537 4.020415 6.970296 3.251688 5.094782 5.061097 2.546357 6.222764 7.181550 1.020532 6.703050 8.522636 2.073806 4.953432 6.359226 2.111171 6.003594 4.692323 2.402980 7.035017 7.029507 0.000000 5.537864 6.471828 2.932384 6.182368 7.529772 4.048306 6.541705 5.422098 2.027234 8.017663 6.904410 1.028356 8.676865 8.179098 2.800053 6.787033 6.589068 4.438316 7.180039 4.636845 2.754765 8.667196 6.459599 0.000000 5.391714 5.926250 2.772976 6.397505 7.770276 4.025099 6.720072 5.476932 2.026193 8.393890 7.144102 1.028923 9.121472 8.509506 2.725262 7.052321 6.782598 4.527638 7.425794 4.663686 2.744327 9.038781 6.620327 1.697680 0.000000 5.397832 5.932869 7.780915 2.783269 6.391245 5.486351 4.029245 6.724407 7.159654 2.026211 8.394224 8.527286 1.028890 9.119196 6.794452 2.730723 7.051183 4.675359 4.531068 7.434361 6.636577 2.743326 9.042481 8.849760 9.147429 0.000000 5.528607 6.464114 7.520243 2.923171 6.170924 5.406065 4.044499 6.534598 6.892262 2.027093 8.012341 8.170852 1.028364 8.672225 6.576540 2.794727 6.778596 4.620965 4.437642 7.174822 6.445200 2.756018 8.665295 8.307866 8.911636 1.697625 0.000000 5.535916 6.479065 6.170215 7.526612 2.929697 6.532402 5.414092 4.046780 8.009242 6.898140 2.027263 8.669205 8.174482 1.028353 6.776682 6.583694 2.798655 7.175111 4.626663 4.434284 8.662438 6.447025 2.755526 8.310626 8.828067 8.918362 8.312169 0.000000 5.397588 5.942866 6.395765 7.771281 2.776158 6.720417 5.476125 4.026668 8.394381 7.143360 2.026218 9.121921 8.509402 1.028924 7.051846 6.782688 2.727193 7.429234 4.660526 4.528404 9.041118 6.615786 2.743802 8.923550 9.134328 9.132126 8.833146 1.697662 0.000000 C3H12N9O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 257.06376099999994 AuxInfo=1/0/N:15,16,17,12,13,14,9,10,11,6,7,8,3,4,5,2,1/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)(13,14,15)/CRV:1.3,2.3,3.3,13.1,14.1,15.1,16.1,17.4/rA:29P4O1O1O1O1NNNNNNNNNC3C3C3HHHHHHHHHHHH/rB:s1;;;;s1;s1;s1;;;;s9;s10;s11;s3s6s9;s4s7s10;s5s8s11;s6;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3443108 0.3439162 0.1976307 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= 8515 NPrTT= 43170 LenC2= 7380 LenP2D= 23152. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.83D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1254.62618783206 -1253.68260121310 0.943586618962 -1254.70010679915 -1.017505586052 -1255.16766805436 -0.467561255212 -1255.18692607037 -0.019258016012 -1255.24770588608 -0.060779815708 -1255.25043070101 -0.002724814934 -1255.25115246263 -0.000721761618 -1255.25125455912 -0.000102096490 -1255.25129964042 -0.000045081300 -1255.25143742813 -0.000137787711 -1255.25143650872 0.000000919411 -1255.25143789391 -0.000001385192 -1255.25143789636 -0.000000002443 -1255.25143795172 -0.000000055359 -1255.25143795275 -0.000000001034 -1255.25143795286 -0.000000000110 -1255.25143795288 -0.000000000019 -1255.25143795 18 1.250296768390e+03 -5.864489533143e+03 1.903494089822e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 402653184 MDV= 192312653 LenX= 192312653 LenY= 192271408 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.03D-14 1.11D-09 XBig12= 2.02D+02 4.13D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.03D-14 1.11D-09 XBig12= 1.04D+02 1.89D+00. 87 vectors produced by pass 2 Test12= 1.03D-14 1.11D-09 XBig12= 3.42D-01 8.58D-02. 87 vectors produced by pass 3 Test12= 1.03D-14 1.11D-09 XBig12= 3.89D-04 1.65D-03. 72 vectors produced by pass 4 Test12= 1.03D-14 1.11D-09 XBig12= 5.56D-08 2.52D-05. 14 vectors produced by pass 5 Test12= 1.03D-14 1.11D-09 XBig12= 5.18D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.11D-09 XBig12= 8.14D-16 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.377 -0.013 160.330 -0.046 -0.054 97.359 259.216 -0.041 259.212 -0.277 -0.210 179.898 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458.600S Sat Mar 3 08:38:54 2018 -76.52024 -18.75697 -18.75673 -18.75662 -18.74413 -14.06635 -14.06625 -14.06617 -14.03775 -14.03764 -14.03746 -14.03272 -14.03261 -14.03258 -10.05323 -10.05303 -10.05294 -6.48905 -4.70554 -4.70553 -4.70438 -0.99098 -0.98509 -0.98495 -0.91688 -0.91042 -0.91032 -0.90550 -0.85183 -0.84311 -0.84292 -0.75226 -0.73858 -0.73849 -0.62788 -0.58703 -0.58689 -0.55490 -0.54181 -0.54172 -0.51786 -0.49318 -0.49308 -0.48035 -0.47753 -0.47745 -0.47636 -0.44420 -0.44403 -0.40537 -0.38889 -0.38863 -0.38312 -0.38304 -0.37411 -0.35770 -0.26628 -0.26496 -0.26486 -0.25711 -0.24695 -0.24680 -0.24361 -0.23840 -0.23825 -0.23276 -0.23249 -0.22729 -0.22548 -0.22530 -0.03866 -0.02619 -0.02604 -0.02114 0.00807 0.00849 0.04569 0.04608 0.04615 0.05233 0.06456 0.06464 0.09348 0.12289 0.12306 0.13001 0.13025 0.13278 0.13320 0.14061 0.14088 0.14469 0.18221 0.18241 0.18982 0.25643 0.25679 0.25718 0.27431 0.28625 0.28654 0.30101 0.32815 0.32823 0.34587 0.36289 0.36313 0.37936 0.38509 0.38527 0.42164 0.42335 0.42360 0.42752 0.43606 0.43636 0.45310 0.46115 0.46122 0.47238 0.47252 0.47548 0.49233 0.49278 0.50436 0.52881 0.52956 0.53591 0.56319 0.57111 0.57149 0.58691 0.60296 0.60311 0.61345 0.65022 0.65040 0.68427 0.68478 0.71052 0.71763 0.73964 0.77995 0.78068 0.78411 0.79041 0.81169 0.81204 0.84878 0.84989 0.87870 0.88105 0.88214 0.90155 0.90181 0.91547 0.92222 0.92579 0.92592 0.95560 0.95871 0.95932 1.03845 1.03895 1.05557 1.11713 1.11738 1.14327 1.18649 1.18769 1.24020 1.35864 1.35884 1.37684 1.38098 1.38109 1.39408 1.53033 1.63009 1.63045 1.71637 4.68804 4.70710 4.70754 6.24518 22.32331 22.32360 22.32819 31.37039 31.37055 31.38350 31.44382 31.44395 31.44629 31.46621 31.46643 31.50649 41.48182 41.51455 41.51480 41.54500 166.61091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 P O O O O N N N N N N N N N C C C H H H H H H H H H H H H 1.410158 -0.510618 -0.358317 -0.358179 -0.358279 -0.813018 -0.813890 -0.813407 -0.382702 -0.382851 -0.382836 -0.500956 -0.500886 -0.500921 0.398154 0.398237 0.398200 0.408985 0.409095 0.408940 0.331677 0.331724 0.331805 0.304981 0.311682 0.311551 0.305008 0.305037 0.311624 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 16 17 P O O O O N N N N N N N N N C C C 1.410158 -0.510618 -0.358317 -0.358179 -0.358279 -0.404034 -0.404795 -0.404467 -0.051025 -0.051128 -0.051031 0.115707 0.115674 0.115741 0.398154 0.398237 0.398200 0.00000 -2.27534175e-04 7.97526965e-03 -1.82701396e+00 1.60377468e+02 -1.30657109e-02 1.60330472e+02 -4.56396616e-02 -5.44386688e-02 9.73594554e+01 -5.8661 -0.0015 -0.0008 -0.0003 0.7201 3.2881 38.0327 41.2443 42.6182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0162 41.2256 42.6115 69.8139 70.3529 93.4193 105.1926 107.7828 159.3314 161.2699 161.5763 185.3791 197.5060 204.0660 211.4377 216.1181 218.4983 254.7242 293.8793 294.0327 330.2125 330.4239 348.5508 421.2834 445.8517 446.3478 530.8471 534.4036 535.3738 681.5671 706.3946 707.0165 716.8531 724.5353 724.9971 741.2185 742.8587 745.1181 772.1341 792.4533 799.8107 802.9083 826.1168 826.4111 988.1216 988.3716 992.2533 1077.2652 1175.9745 1178.6124 1179.2470 1261.2612 1267.9018 1268.5108 1286.5510 1287.2291 1287.6417 1358.8265 1413.3795 1414.8804 1465.2469 1465.4544 1476.2103 1589.2256 1589.4021 1618.9048 1681.8620 1682.0944 1682.7159 3250.3486 3262.6191 3266.2101 3408.5694 3408.6386 3408.7389 3528.2009 3528.3231 3528.3658 3555.1900 3555.3832 3555.7119 6.1821 5.7889 5.8168 6.0008 5.9884 3.5171 5.2748 5.3716 4.9767 4.4587 4.5361 3.7442 1.2097 1.3178 1.4252 4.1394 4.0764 7.8641 6.7419 6.7068 6.2726 6.2617 5.6801 5.7897 8.1639 8.2102 1.1641 1.1455 1.1450 4.7507 4.1080 4.0771 4.8142 5.3013 5.6975 1.7997 1.7898 2.3334 2.4995 1.4349 1.4616 1.4893 3.8271 4.0975 5.4350 5.4344 6.6247 13.3144 2.1440 2.8457 2.8759 1.9542 2.0736 2.0671 1.1675 1.1668 1.1659 1.9794 1.4590 1.4537 2.2363 2.2371 2.3475 6.0015 6.0023 3.7718 1.0632 1.0643 1.0659 1.0781 1.0825 1.0825 1.0426 1.0425 1.0426 1.1002 1.1002 1.1002 1.0794 1.0794 1.0794 0.0053 0.0058 0.0062 0.0172 0.0175 0.0181 0.0344 0.0368 0.0744 0.0683 0.0698 0.0758 0.0278 0.0323 0.0375 0.1139 0.1147 0.3006 0.3431 0.3416 0.4030 0.4028 0.4066 0.6054 0.9562 0.9637 0.1933 0.1927 0.1934 1.3003 1.2077 1.2008 1.4576 1.6397 1.7644 0.5826 0.5819 0.7633 0.8780 0.5309 0.5509 0.5657 1.5389 1.6488 3.1266 3.1278 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