Gaussian 09 GINC-KIMIK2124 CBGUSER 000081750 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24526.inp" -scrdir="/scratch/" chk=000081750.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000081750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 5 11 8 12 9 21 5 6 9 7 10 13 8 14 10 15 16 17 18 19 20 22 23 24 1.3626 1.4261 1.3609 1.4267 1.4218 0.9725 1.3948 1.3948 1.493 1.3948 1.3949 1.087 1.395 1.0871 1.3948 1.0938 1.0951 1.0847 1.0946 1.0945 1.0934 1.0949 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 9 5 5 6 1 1 4 4 4 10 5 5 8 2 2 7 3 3 3 4 4 15 6 6 8 1 1 1 18 18 19 2 2 2 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 21 6 9 9 4 7 7 10 13 13 8 14 14 7 10 10 4 15 16 15 16 16 8 17 17 18 19 20 19 20 20 22 23 24 23 24 24 117.0183 117.0747 107.0766 119.9997 120.7437 119.2567 120.7365 119.26 120.0034 120.0039 121.0316 118.962 119.9969 120.0855 119.9176 120.0175 119.9823 120.0002 109.331 107.1087 109.0174 112.6685 109.8912 108.7314 119.9959 116.1619 123.842 110.9144 110.3683 108.2413 110.0049 108.6208 108.6243 107.1702 111.5599 111.5629 106.9571 106.9576 112.2766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 12 12 8 8 8 21 21 21 6 6 9 9 5 5 9 9 5 5 5 6 6 6 1 1 4 4 4 4 13 13 5 5 14 14 2 2 7 7 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 5 5 11 11 11 8 8 12 12 12 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 10 4 7 18 19 20 7 10 22 23 24 4 15 16 1 7 1 7 10 13 10 13 3 15 16 3 15 16 8 14 8 14 8 17 8 17 2 10 2 10 6 17 6 17 -90.0107 90.0749 58.4626 -63.7144 177.5316 -179.9375 -0.001 -179.9821 63.2544 -63.2163 -178.3071 59.3277 -58.1555 -179.9322 -0.0184 0.0926 -179.9936 0.0104 -179.404 179.986 0.5716 -135.0205 -16.0487 105.365 45.0041 163.9758 -74.6104 179.9322 -0.0325 0.0172 -179.9476 -0.0012 -179.8688 179.4253 -0.4423 179.9285 -0.008 -0.1067 179.9568 -179.9365 -0.0796 0.0 179.8569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4372 LenP2D= 15185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.05D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00248 0.00688 0.01328 0.01604 0.01686 0.02158 0.02160 0.02166 0.02170 0.02195 0.02205 0.02272 0.02338 0.02601 0.06941 0.07428 0.10105 0.10211 0.10687 0.10797 0.11365 0.14102 0.15209 0.15679 0.15993 0.15999 0.16005 0.16079 0.16153 0.16233 0.16359 0.16840 0.21222 0.22569 0.23335 0.24368 0.24742 0.25627 0.26197 0.29958 0.31166 0.33693 0.33983 0.34200 0.34234 0.34255 0.34315 0.34388 0.34618 0.34832 0.35285 0.35682 0.35804 0.38544 0.40449 0.42142 0.43389 0.44070 0.45702 0.46532 0.47456 0.50623 0.52015 0.53174 0.55525 RFO step: Lambda=-4.34615060D-08. 1 2 0.00090845 0.00000087 0.00000069 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.66314 2.76607 2.66023 2.76502 2.77753 1.86805 2.69365 2.65545 2.86193 2.66131 2.67722 2.06580 2.67908 2.06478 2.66970 2.10034 2.10007 2.06609 2.09271 2.09255 2.07890 2.07901 2.09322 2.09330 2.05125 2.04483 1.90401 2.06091 2.08238 2.13990 2.00186 2.16279 2.11853 2.12670 2.05347 2.10302 2.07905 2.14106 2.06308 1.99795 2.17865 2.10659 1.89029 1.93880 1.93889 1.91256 1.91312 1.87017 2.07459 2.08730 2.12129 1.94139 1.94170 1.83760 1.91010 1.91585 1.91608 1.83630 1.94345 1.94386 1.91489 1.91479 1.90935 -3.13816 0.00303 1.06855 -1.06584 -3.14046 -3.14001 0.00091 3.14132 1.06799 -1.06843 3.13859 1.03736 -1.04263 3.13983 -0.00136 -0.00174 3.14025 0.00074 -3.14044 -3.14088 0.00113 3.13959 -1.02609 1.02165 -0.00198 2.11553 -2.11992 -3.14048 0.00028 0.00068 3.14144 0.00055 -3.14077 -3.14147 0.00039 -3.14158 0.00066 0.00081 -3.14014 3.14105 -0.00082 -0.00126 3.14005 0.00002 0.00005 0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00000 0.00008 0.00011 0.00030 -0.00001 0.00000 0.00000 -0.00008 -0.00005 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00007 -0.00007 0.00000 -0.00003 -0.00008 0.00002 0.00001 -0.00004 -0.00004 0.00003 -0.00005 -0.00017 0.00004 -0.00005 0.00001 -0.00012 0.00007 0.00005 -0.00011 0.00006 0.00005 -0.00007 0.00014 -0.00007 0.00000 -0.00002 0.00003 -0.00009 -0.00012 -0.00008 0.00019 0.00001 0.00009 0.00005 -0.00012 0.00007 -0.00008 0.00015 -0.00001 0.00009 0.00004 -0.00019 -0.00002 -0.00003 -0.00006 -0.00002 -0.00002 0.00014 0.00013 0.00028 -0.00158 -0.00174 -0.00158 0.00017 0.00018 -0.00021 -0.00015 -0.00028 0.00072 0.00061 0.00063 0.00004 -0.00011 0.00018 0.00003 -0.00002 0.00002 -0.00016 -0.00012 -0.00051 -0.00059 -0.00037 -0.00037 -0.00045 -0.00022 0.00002 0.00013 0.00017 0.00029 0.00008 0.00012 0.00004 0.00008 -0.00010 -0.00011 -0.00021 -0.00022 -0.00002 -0.00007 -0.00001 -0.00005 0.00001 0.00009 -0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00001 0.00004 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00001 0.00008 0.00000 -0.00006 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00007 -0.00003 0.00001 0.00002 -0.00003 0.00006 -0.00003 0.00006 0.00000 -0.00005 0.00005 0.00002 -0.00007 0.00000 0.00003 -0.00003 0.00013 -0.00011 0.00009 -0.00001 -0.00005 -0.00005 -0.00003 0.00000 0.00003 0.00007 -0.00017 -0.00001 0.00006 0.00007 -0.00001 -0.00006 -0.00004 0.00001 0.00002 0.00003 0.00005 0.00099 0.00093 -0.00089 -0.00089 -0.00078 0.00002 0.00015 -0.00015 -0.00012 -0.00016 0.00027 0.00027 0.00035 -0.00003 0.00002 0.00002 0.00008 0.00003 0.00001 -0.00003 -0.00005 -0.00014 -0.00020 -0.00029 -0.00008 -0.00014 -0.00023 0.00006 0.00026 0.00000 0.00020 -0.00010 -0.00003 -0.00008 -0.00001 0.00006 -0.00007 -0.00013 -0.00026 -0.00003 -0.00010 0.00011 0.00005 0.00008 0.00009 0.00005 0.00014 0.00025 0.00001 -0.00004 0.00002 -0.00004 -0.00004 0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00006 0.00000 0.00000 -0.00009 -0.00003 0.00002 0.00001 -0.00005 -0.00005 0.00003 -0.00006 -0.00010 0.00001 -0.00004 0.00003 -0.00015 0.00013 0.00003 -0.00005 0.00005 0.00000 -0.00001 0.00016 -0.00014 -0.00001 0.00001 0.00000 0.00005 -0.00023 0.00001 0.00018 -0.00004 0.00004 0.00003 -0.00012 0.00009 -0.00001 -0.00002 -0.00002 0.00014 0.00011 -0.00020 -0.00008 -0.00007 -0.00005 0.00000 0.00000 0.00020 0.00112 0.00122 -0.00247 -0.00262 -0.00236 0.00019 0.00034 -0.00036 -0.00027 -0.00043 0.00100 0.00088 0.00098 0.00000 -0.00009 0.00020 0.00011 0.00001 0.00003 -0.00019 -0.00017 -0.00065 -0.00079 -0.00066 -0.00045 -0.00059 -0.00046 0.00007 0.00039 0.00017 0.00049 -0.00002 0.00009 -0.00004 0.00007 -0.00004 -0.00018 -0.00034 -0.00048 -0.00005 -0.00017 0.00010 -0.00001 2.66322 2.76616 2.66028 2.76517 2.77777 1.86807 2.69361 2.65547 2.86189 2.66127 2.67725 2.06576 2.67908 2.06477 2.66965 2.10028 2.10008 2.06609 2.09263 2.09252 2.07892 2.07902 2.09317 2.09326 2.05127 2.04477 1.90390 2.06092 2.08233 2.13993 2.00171 2.16292 2.11856 2.12666 2.05352 2.10301 2.07903 2.14121 2.06294 1.99794 2.17865 2.10659 1.89033 1.93858 1.93889 1.91274 1.91308 1.87021 2.07461 2.08718 2.12139 1.94138 1.94168 1.83758 1.91024 1.91596 1.91588 1.83622 1.94337 1.94381 1.91488 1.91480 1.90954 -3.13704 0.00424 1.06608 -1.06847 3.14036 -3.13982 0.00124 3.14096 1.06772 -1.06886 3.13959 1.03825 -1.04165 3.13984 -0.00145 -0.00154 3.14036 0.00075 -3.14041 -3.14107 0.00096 3.13894 -1.02688 1.02099 -0.00242 2.11494 -2.12037 -3.14041 0.00067 0.00085 -3.14125 0.00054 -3.14068 -3.14151 0.00046 3.14157 0.00048 0.00047 -3.14062 3.14099 -0.00099 -0.00116 3.14005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.004578 0.000909 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.703375e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 4 4 4 5 6 6 7 7 8 9 9 10 11 11 11 12 12 12 5 11 8 12 9 21 5 6 9 7 10 13 8 14 10 15 16 17 18 19 20 22 23 24 1.4093 1.4637 1.4077 1.4632 1.4698 0.9885 1.4254 1.4052 1.5145 1.4083 1.4167 1.0932 1.4177 1.0926 1.4127 1.1114 1.1113 1.0933 1.1074 1.1073 1.1001 1.1002 1.1077 1.1077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 9 5 5 6 1 1 4 4 4 10 5 5 8 2 2 7 3 3 3 4 4 15 6 6 8 1 1 1 18 18 19 2 2 2 22 22 23 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 21 6 9 9 4 7 7 10 13 13 8 14 14 7 10 10 4 15 16 15 16 16 8 17 17 18 19 20 19 20 20 22 23 24 23 24 24 117.5278 117.1602 109.0916 118.0817 119.3113 122.607 114.6982 123.919 121.3828 121.8512 117.6549 120.4939 119.1205 122.6735 118.2059 114.4742 124.8273 120.6985 108.3055 111.0853 111.0901 109.5817 109.6135 107.1528 118.8652 119.5936 121.5412 111.2334 111.2511 105.2867 109.4405 109.7701 109.7835 105.2121 111.3514 111.375 109.7151 109.7094 109.3975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 11 11 5 5 5 12 12 8 8 8 21 21 21 6 6 9 9 5 5 9 9 5 5 5 6 6 6 1 1 4 4 4 4 13 13 5 5 14 14 2 2 7 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 5 5 11 11 11 8 8 12 12 12 9 9 9 5 5 5 5 6 6 6 6 9 9 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 10 10 10 4 7 18 19 20 7 10 22 23 24 4 15 16 1 7 1 7 10 13 10 13 3 15 16 3 15 16 8 14 8 14 8 17 8 17 2 10 2 10 6 17 6 -179.8032 0.1735 61.2232 -61.0682 180.0648 -179.9093 0.0519 179.9847 61.1912 -61.2163 179.828 59.4366 -59.7385 179.8993 -0.0781 -0.0996 179.923 0.0422 -179.9338 -179.959 0.065 179.8855 -58.7905 58.5365 -0.1133 121.2107 -121.4623 -179.9362 0.0161 0.0391 -180.0087 0.0317 -179.9528 -179.993 0.0225 180.0007 0.0377 0.0463 -179.9167 179.9686 -0.0472 -0.0724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.09449999999998 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.766002 0.000000 4.023717 6.251751 0.000000 2.396836 4.150632 2.378244 0.000000 1.362601 3.658556 3.560491 1.394791 0.000000 3.665597 3.658241 2.823109 1.394811 2.415862 0.000000 2.379112 2.386925 4.691687 2.415928 1.394835 2.789679 0.000000 3.654149 1.360921 4.932148 2.789711 2.415987 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0.01554 0.01736 0.00029 0.00043 0.00030 -0.00195 0.00469 -0.00203 -0.00028 0.00635 0.00551 -0.00077 0.00002 -0.00004 -0.00025 0.00000 0.00410 0.00000 0.00012 0.00048 -0.00022 0.00043 -0.00067 -0.00291 -0.00081 0.00031 -0.00107 0.00338 -0.00257 0.00181 0.00651 0.00980 -0.00332 -0.02485 0.03878 0.00501 0.01271 -0.01272 -0.10236 0.01772 0.02861 0.00734 -0.00546 -0.00157 0.03363 0.05376 0.01137 -0.08850 -0.04766 -0.01678 0.12718 0.06645 -0.01982 -0.01552 -0.03790 0.11443 0.06970 -0.09989 0.10509 -0.09262 0.06042 0.75392 -1.08428 -0.17741 0.02266 -0.20442 -0.24491 0.00235 -0.15689 -0.44390 0.15993 1.70657 0.24473 -0.10854 0.47730 -0.38004 0.19657 0.50382 -0.06876 -0.07561 -0.05825 -0.07585 -0.03505 -0.04689 -0.04412 -0.12933 0.03516 0.21642 0.20628 -0.21457 -0.12987 -0.33556 -0.01570 0.11691 -0.16895 0.01264 0.19302 -0.00352 0.01194 0.21996 0.19098 0.22099 -0.01540 0.29065 -0.13264 -0.01319 0.09183 0.13454 -0.05542 -0.06887 0.27516 -0.13519 -0.09853 0.84962 -0.42524 0.37832 0.78448 -1.14531 0.14133 0.07521 -0.31385 0.06611 0.35904 0.05423 -0.05389 -0.73889 -0.81925 -0.41384 -1.71081 -0.43399 -0.67072 0.37687 0.00485 -0.21796 0.13018 -0.08940 0.22525 -0.01770 -0.34442 -0.20373 -0.05127 0.12083 0.41824 -0.00364 -0.12311 -0.13573 -0.00420 0.01437 0.01240 -0.00945 -0.03420 0.01556 -0.00153 0.03292 0.03923 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13214 0.85962 0.92942 0.88644 1.19745 1.16672 1.12869 0.33529 0.29409 0.34442 1.13220 0.85948 0.93880 0.87917 0.98834 1.18363 1.30372 0.14231 0.34895 0.46249 1.13231 0.85951 0.94370 0.90594 1.08199 1.09468 1.28551 0.32453 0.33194 0.48402 1.17427 0.81392 0.75414 0.36001 0.90735 0.91645 0.81764 -0.11540 -0.17129 0.20757 1.17435 0.81386 0.76810 0.31057 0.86884 0.88058 0.82555 0.00162 0.00415 0.18968 1.17435 0.81396 0.75158 0.55440 0.92360 0.94162 0.76421 0.02517 0.16158 0.22509 1.17425 0.81404 0.74513 0.53474 0.91258 0.93282 0.82307 0.11196 0.21279 0.25566 1.17438 0.81399 0.77911 0.25369 0.79556 0.94763 0.82784 -0.06487 -0.09354 0.17397 1.17427 0.81419 0.74136 0.65551 0.93923 0.79027 0.91555 0.18763 0.10563 0.17166 1.17425 0.81408 0.74514 0.52386 0.94096 0.91017 0.81830 0.08566 0.10849 0.27976 1.17431 0.81432 0.74876 0.66947 0.94896 0.89897 0.81113 0.19248 0.15411 0.11942 1.17428 0.81430 0.74876 0.67794 0.84620 0.85638 0.96496 0.15844 0.14202 0.18010 0.51716 0.22668 0.51184 0.22008 0.52126 0.24289 0.52320 0.28426 0.52025 0.23030 0.52006 0.26751 0.51852 0.25886 0.51735 0.24715 0.50066 0.15610 0.51673 0.23450 0.51686 0.26181 0.51646 0.25840 0.4964 -0.3463 2.9696 3.0306 -50.8513 -68.0464 -74.5238 4.9637 3.8505 0.0675 13.6225 -3.5725 -10.0500 4.9637 3.8505 0.0675 7.9957 14.0556 -6.2213 11.4347 -33.7235 10.2251 -2.2276 0.6902 9.8575 2.8500 -1635.1238 -858.6361 -148.8535 -52.6053 -16.6592 -6.3015 -7.3548 -5.5959 -3.8540 -424.2460 -376.2698 -183.4882 7.3817 15.1295 -5.3667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09449999999998 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862800 0.000000 4.205327 6.426711 0.000000 2.386752 4.244634 2.419138 0.000000 1.409275 3.677471 3.756434 1.425418 0.000000 3.675685 3.762419 2.741527 1.405204 2.427377 0.000000 2.486841 2.375966 4.887663 2.471009 1.408306 2.820519 0.000000 3.757579 1.407731 5.036832 2.840605 2.436488 2.436259 1.417708 0.000000 2.755976 5.757230 1.469805 1.514470 2.537535 2.561604 3.843961 4.354672 0.000000 4.230733 2.499826 4.156329 2.466339 2.824336 1.416722 2.459825 1.412743 3.867924 0.000000 1.463743 5.068369 5.669032 3.730106 2.456702 4.882725 2.874565 4.291559 4.217761 5.131399 0.000000 6.172988 1.463188 7.042170 5.145210 4.884823 4.301270 3.716290 2.450126 6.638708 2.885974 6.501207 0.000000 4.529303 4.673219 2.311877 2.143738 3.410212 1.093176 3.913526 3.433612 2.745974 2.184932 5.834381 4.976194 0.000000 2.795745 2.537383 5.889112 3.474949 2.199677 3.912648 1.092634 2.160561 4.736054 3.434118 2.589314 3.997680 5.005774 0.000000 2.698076 6.196155 2.138003 2.158061 2.823779 3.282409 4.159454 4.832169 1.111450 4.495196 4.067725 7.158707 3.518648 4.934491 0.000000 2.693467 6.197645 2.137956 2.158365 2.822475 3.284085 4.159398 4.833454 1.111311 4.496914 4.061515 7.160413 3.520582 4.933744 1.788542 0.000000 5.323130 2.797601 4.756131 3.446502 3.917502 2.175393 3.458582 2.192531 4.735996 1.093327 6.206366 2.590920 2.511400 4.343305 5.395606 5.397478 0.000000 2.131443 4.820658 6.152568 4.098599 2.777828 5.109033 2.860269 4.213057 4.749713 5.179323 1.107417 6.255085 6.101654 2.382504 4.822536 4.468268 6.211137 0.000000 2.131595 4.816232 6.156840 4.100110 2.776957 5.110605 2.856101 4.210359 4.752456 5.179323 1.107330 6.252273 6.104387 2.374781 4.476938 4.818588 6.211647 1.807990 0.000000 2.049848 6.168310 6.058575 4.436188 3.335405 5.708291 3.948112 5.359504 4.590241 6.113272 1.100108 7.598961 6.579126 3.682857 4.291901 4.285322 7.200636 1.805759 1.805837 0.000000 4.734274 7.389711 0.988531 3.282345 4.521679 3.728585 5.745226 5.992214 2.021875 5.144160 6.179998 8.029744 3.260895 6.702621 2.402513 2.404339 5.733635 6.719211 6.723048 6.415500 0.000000 6.910926 2.048427 8.109002 6.126571 5.709048 5.368212 4.424123 3.329958 7.634866 3.959726 7.045393 1.100165 6.072735 4.463374 8.115289 8.116982 3.684602 6.716231 6.712333 8.143123 9.094536 0.000000 6.440290 2.132623 6.903514 5.194965 5.114161 4.225319 4.086019 2.771866 6.634783 2.869769 6.890052 1.107686 4.769804 4.496929 7.303388 7.080295 2.381753 6.564350 6.807020 7.971159 7.884276 1.805416 0.000000 6.442387 2.132945 6.903669 5.195440 5.115529 4.225274 4.087444 2.772421 6.634896 2.869741 6.893894 1.107727 4.769461 4.499036 7.078470 7.305026 2.381423 6.813357 6.567257 7.974610 7.883628 1.805388 1.808054 0.000000 1.2208029 0.6353113 0.4212751 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= 141 141 141 141 141 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4358 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.833922946634 -574.890413399592 -0.056490452958 -575.020897285812 -0.130483886220 -575.030298643137 -0.009401357325 -575.034410156918 -0.004111513781 -575.035291046022 -0.000880889104 -575.035301154328 -0.000010108307 -575.035304858918 -0.000003704590 -575.035310103780 -0.000005244862 -575.035310169311 -0.000000065530 -575.035310218654 -0.000000049343 -575.035310271876 -0.000000053222 -575.035310274797 -0.000000002921 -575.035310274850 -0.000000000054 -575.035310274863 -0.000000000013 -575.035310274867 -0.000000000003 -575.035310275 16 5.732679408774e+02 -2.755678043153e+03 9.019759111356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.95299666e-01 -1.36232030e-01 1.16831523e+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 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022941123 0.014772133 -0.029562503 -0.016804171 0.031226570 -0.007903787 -0.010243493 -0.030234607 -0.014700874 0.019122575 -0.011351072 0.002519341 -0.024928518 -0.010055391 0.005916973 -0.004150900 -0.000592454 0.001688478 -0.006940971 0.015579955 -0.003215316 0.006524815 -0.013003069 0.002147858 0.005420083 0.015350608 0.004263888 0.007313705 -0.021428970 0.005890509 0.005087447 0.008708000 0.008850701 -0.020022986 -0.000319879 -0.000060491 0.004759665 -0.004026349 -0.001104510 -0.001406309 0.004641801 -0.001743502 0.000275663 0.015648529 0.000332868 0.003292076 0.002277365 0.013690485 -0.006798127 -0.000233293 0.000017661 0.002684935 -0.004411511 0.009200996 -0.005876283 0.004853895 0.006609643 0.003579140 0.002390217 -0.004091809 0.014234955 -0.010035903 -0.001392757 -0.002684143 0.005926793 -0.001527800 0.002295015 -0.006950311 0.005812975 0.002324703 -0.008733057 -0.001639030 0.031226570 0.011000691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -575.061107381332 -575.061123641031 -0.000016259699 -575.061123332954 0.000000308077 -575.061123929788 -0.000000596834 -575.061123936397 -0.000000006609 -575.061123951564 -0.000000015167 -575.061123951610 -0.000000000046 -575.061123951626 -0.000000000016 -575.061123951632 -0.000000000006 -575.061123952 9 5.723183985879e+02 -2.725771040145e+03 8.877385070641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -18.789993 -18.784302 -18.755948 -9.957791 -9.956196 -9.948771 -9.944763 -9.941290 -9.898742 -9.894660 -9.892395 -9.891323 -0.964462 -0.959045 -0.922201 -0.768027 -0.696934 -0.674913 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1.352990 1.364775 1.471984 1.659815 1.762194 1.824635 22.288764 22.515151 22.519144 22.536569 22.592745 22.609402 22.698484 22.724654 22.802814 41.485783 41.549327 41.580303 29.116614 29.116615 29.119228 15.956019 15.956868 15.958326 15.958389 15.959316 15.953888 15.953205 15.954764 15.954569 2.530112 2.541412 2.548996 1.600905 1.671140 1.663320 1.635915 1.657381 1.712627 1.543612 1.641852 1.542198 1.474302 1.590781 1.419595 1.610052 1.137905 1.157240 1.056303 1.427166 1.335799 1.356899 1.134890 1.564040 1.592244 1.627861 2.163191 2.062439 2.129496 1.575581 2.201019 1.620405 1.674722 1.496823 1.715055 1.755583 1.618562 1.880559 1.132934 1.181937 1.559476 1.817636 1.911966 1.308164 1.333318 1.441172 1.497916 1.191736 1.170532 1.606418 1.584592 1.808546 1.836561 1.651362 1.210208 1.178223 1.127977 1.648814 1.116080 1.528023 2.043188 1.871147 1.290280 2.140719 1.566659 1.703808 1.276562 1.418542 2.083645 2.159350 1.442985 1.893287 2.019323 2.603845 1.522994 2.187899 1.495208 1.901507 1.937733 2.215785 1.529239 2.216742 2.464408 2.908473 2.490696 2.392939 2.142857 2.737671 2.716430 2.413037 2.489774 2.713209 2.775606 2.629842 3.029941 2.979233 3.128104 2.976466 2.768310 2.964768 2.853155 2.571094 2.502026 2.493640 2.738187 2.707473 2.687353 2.555237 2.849554 2.910533 2.979809 2.788960 2.850307 2.791343 2.882266 3.207118 2.995572 4.603273 5.321878 5.452284 57.409253 57.390578 57.390920 57.407454 57.401702 57.401456 57.395853 57.397780 57.384084 105.851533 105.842609 105.840708 5.723183985879D+02 PT2134.800S 2017-06-12T14:33:27.000+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 24 O O O C C C C C C C C C H H H H H H H H H H H H -0.274267 -0.239083 -0.444133 0.335332 0.162692 -0.335555 -0.517046 0.392216 -0.495303 -0.400672 -0.531926 -0.563380 0.256167 0.268075 0.235856 0.192538 0.249454 0.212433 0.222611 0.235501 0.343246 0.248776 0.221332 0.225137 0.00000 -9.94877 -9.94476 -9.94129 -9.89874 -9.89466 -9.89239 -9.89132 -0.96446 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22.51515 22.51914 22.53657 22.59275 22.60940 22.69848 22.72465 22.80281 41.48578 41.54933 41.58030 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 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 -18.78999 -18.78430 -18.75595 -9.95779 -9.95620 -9.94877 -9.94476 -9.94129 -9.89874 -9.89466 -9.89239 -9.89132 -0.96446 -0.95904 -0.92220 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13232 0.85939 0.94275 0.90351 1.13815 0.98479 1.30886 0.36514 0.16760 0.48249 1.13233 0.85937 0.94469 0.90233 0.95576 1.15924 1.31418 0.15475 0.37006 0.48289 1.13235 0.85951 0.94343 0.91742 1.07889 1.00018 1.35789 0.34325 0.30124 0.54696 1.17430 0.81400 0.75101 0.39228 0.90105 0.89778 0.81724 -0.10311 -0.13833 0.22903 1.17445 0.81388 0.77148 0.35316 0.83712 0.87424 0.82060 0.02134 -0.08169 0.20437 1.17438 0.81401 0.75027 0.57198 0.90571 0.95684 0.74944 -0.00892 0.19808 0.23419 1.17423 0.81409 0.74007 0.54334 0.89417 0.93262 0.83723 0.09728 0.17575 0.29397 1.17448 0.81396 0.77525 0.32861 0.77988 0.93361 0.81178 -0.06170 -0.09226 0.19690 1.17437 0.81420 0.74127 0.65119 0.92616 0.70944 0.96037 0.16940 0.05312 0.21392 1.17428 0.81415 0.74176 0.53039 0.92737 0.89829 0.82144 0.09560 0.07563 0.29562 1.17435 0.81431 0.74831 0.68662 0.97441 0.69712 0.96287 0.22402 0.06302 0.18902 1.17435 0.81432 0.74816 0.68500 0.79278 0.87853 0.96328 0.12757 0.16226 0.18999 0.51091 0.20551 0.51104 0.22824 0.51189 0.27314 0.51193 0.27285 0.51563 0.24582 0.51150 0.26503 0.51156 0.26509 0.51338 0.24604 0.49008 0.15839 0.51345 0.24604 0.51178 0.26775 0.51176 0.26776 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.284991 -0.275591 -0.481130 0.264753 0.211049 -0.345983 -0.502753 0.339489 -0.413431 -0.374529 -0.534057 -0.536248 0.283587 0.260723 0.214967 0.215227 0.238550 0.223465 0.223348 0.240572 0.351535 0.240508 0.220470 0.220471 0.00000 1.38150535e-01 3.95361432e-01 4.31385984e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3511 1.0049 0.1096 1.0701 -52.3837 -64.3706 -74.2735 3.7617 0.4509 1.3254 11.2922 -0.6946 -10.5976 3.7617 0.4509 1.3254 -14.2970 45.7542 -38.5638 17.0465 -34.1462 -13.5037 -3.8490 9.5932 -8.9650 3.1124 -1611.4544 -1036.0558 -121.5581 -59.9277 -9.9991 60.9621 -34.6977 2.5970 -53.3910 -425.1947 -365.2967 -213.7737 -13.0207 5.6960 18.3521 0 -575.061124 5.299E-9 2.241E-5 8.3955093,-0.5164418,-7.8790676,2.7967466,0.3352156,0.9854286 C01 [X(C9H12O3)] 0.1381505 0.3953614 0.0431386 @ 0.000029482 -0.000049706 -0.000043391 0.000022187 0.000031809 -0.000003884 0.000010711 -0.000014176 -0.000006707 0.000006528 0.000022680 -0.000006507 -0.000036923 -0.000004612 0.000030100 0.000017989 -0.000033839 0.000007856 0.000032623 -0.000012448 0.000008891 -0.000000145 -0.000014087 0.000013256 -0.000024099 0.000013526 -0.000020110 -0.000024901 0.000041794 -0.000005396 -0.000042693 0.000061176 0.000052233 -0.000030119 -0.000066042 -0.000002297 -0.000007273 0.000010913 0.000001149 -0.000019470 -0.000006917 -0.000016856 0.000003672 -0.000014187 0.000011262 0.000006627 0.000014257 0.000012291 0.000009580 -0.000011424 0.000006549 0.000007350 -0.000015820 -0.000031387 0.000035321 0.000001207 -0.000012799 0.000004375 0.000003669 -0.000016774 -0.000003433 -0.000001502 0.000009066 -0.000001136 0.000005601 0.000004222 0.000003335 0.000020531 0.000003119 0.000000411 0.000017597 0.000006113 156.09449999999998 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000081750 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09449999999998 0 1 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27631.inp" -scrdir="/scratch/" chk=000081750-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000081750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000177 0.000053 0.009003 0.003113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.578171e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 690.6530197681 144 336 144 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.862799 0.000000 4.205327 6.426712 0.000000 2.386751 4.244634 2.419138 0.000000 1.409275 3.677471 3.756434 1.425417 0.000000 3.675684 3.762418 2.741527 1.405205 2.427377 0.000000 2.486841 2.375966 4.887662 2.471009 1.408306 2.820518 0.000000 3.757579 1.407731 5.036832 2.840605 2.436488 2.436258 1.417708 0.000000 2.755977 5.757231 1.469804 1.514469 2.537536 2.561604 3.843961 4.354672 0.000000 4.230732 2.499827 4.156329 2.466339 2.824336 1.416721 2.459825 1.412743 3.867923 0.000000 1.463744 5.068370 5.669032 3.730106 2.456702 4.882726 2.874566 4.291559 4.217761 5.131399 0.000000 6.172988 1.463189 7.042171 5.145211 4.884823 4.301270 3.716290 2.450127 6.638708 2.885975 6.501207 0.000000 4.529303 4.673219 2.311878 2.143738 3.410212 1.093176 3.913525 3.433612 2.745973 2.184931 5.834381 4.976194 0.000000 2.795745 2.537383 5.889112 3.474949 2.199678 3.912648 1.092635 2.160561 4.736055 3.434119 2.589314 3.997681 5.005774 0.000000 2.698076 6.196155 2.138002 2.158061 2.823779 3.282409 4.159453 4.832168 1.111450 4.495195 4.067725 7.158707 3.518648 4.934491 0.000000 2.693467 6.197646 2.137956 2.158365 2.822475 3.284086 4.159398 4.833454 1.111311 4.496914 4.061515 7.160413 3.520583 4.933744 1.788543 0.000000 5.323130 2.797601 4.756132 3.446503 3.917502 2.175393 3.458582 2.192531 4.735996 1.093327 6.206366 2.590919 2.511400 4.343305 5.395606 5.397479 0.000000 2.131443 4.820658 6.152568 4.098598 2.777829 5.109033 2.860270 4.213057 4.749714 5.179323 1.107417 6.255085 6.101655 2.382504 4.822536 4.468268 6.211137 0.000000 2.131595 4.816231 6.156840 4.100110 2.776957 5.110604 2.856101 4.210359 4.752456 5.179323 1.107330 6.252274 6.104387 2.374781 4.476938 4.818588 6.211647 1.807990 0.000000 2.049848 6.168310 6.058574 4.436187 3.335405 5.708290 3.948112 5.359504 4.590241 6.113271 1.100107 7.598962 6.579126 3.682857 4.291901 4.285321 7.200635 1.805759 1.805837 0.000000 4.734274 7.389711 0.988531 3.282345 4.521679 3.728585 5.745225 5.992214 2.021875 5.144159 6.179998 8.029744 3.260895 6.702621 2.402513 2.404339 5.733635 6.719211 6.723049 6.415500 0.000000 6.910926 2.048428 8.109003 6.126572 5.709048 5.368212 4.424123 3.329958 7.634867 3.959727 7.045394 1.100165 6.072736 4.463374 8.115289 8.116983 3.684602 6.716231 6.712333 8.143123 9.094536 0.000000 6.440289 2.132623 6.903514 5.194965 5.114160 4.225318 4.086018 2.771866 6.634783 2.869770 6.890052 1.107685 4.769804 4.496929 7.303387 7.080295 2.381752 6.564350 6.807020 7.971159 7.884276 1.805416 0.000000 6.442387 2.132946 6.903669 5.195441 5.115529 4.225273 4.087444 2.772422 6.634896 2.869741 6.893894 1.107728 4.769461 4.499037 7.078470 7.305026 2.381423 6.813357 6.567257 7.974610 7.883628 1.805388 1.808054 0.000000 C9H12O3 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 0 156.09449999999998 AuxInfo=1/0/N:12,11,6,10,7,9,4,8,5,3,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3/rA:24OOOC3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s1s4;s4;s5;s2s7;s3s4;s6s8;s1;s2;s6;s7;s9;s9;s10;s11;s11;s11;s3;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2208030 0.6353112 0.4212751 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= 4656 NPrTT= 23724 LenC2= 4358 LenP2D= 15030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.03D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 140 140 140 140 140 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -574.876320531916 -574.921732847399 -0.045412315483 -575.042451420499 -0.120718573099 -575.054194202786 -0.011742782288 -575.060151454265 -0.005957251478 -575.061146535441 -0.000995081176 -575.061158314601 -0.000011779161 -575.061162909734 -0.000004595133 -575.061172187018 -0.000009277284 -575.061172258590 -0.000000071572 -575.061172356515 -0.000000097926 -575.061172389010 -0.000000032495 -575.061172392019 -0.000000003009 -575.061172392062 -0.000000000043 -575.061172392089 -0.000000000027 -575.061172392088 0.000000000001 -575.061172392 16 5.723180792081e+02 -2.725770395903e+03 8.877381245346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.94D-15 1.33D-09 XBig12= 2.64D+02 9.21D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.94D-15 1.33D-09 XBig12= 1.05D+02 2.04D+00. 72 vectors produced by pass 2 Test12= 5.94D-15 1.33D-09 XBig12= 3.96D-01 6.58D-02. 72 vectors produced by pass 3 Test12= 5.94D-15 1.33D-09 XBig12= 1.83D-04 1.98D-03. 47 vectors produced by pass 4 Test12= 5.94D-15 1.33D-09 XBig12= 1.75D-08 2.11D-05. 6 vectors produced by pass 5 Test12= 5.94D-15 1.33D-09 XBig12= 2.19D-12 3.85D-07. 2 vectors produced by pass 6 Test12= 5.94D-15 1.33D-09 XBig12= 1.08D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 148.674 5.488 121.321 -0.023 -0.020 58.357 258.646 8.012 223.411 -0.039 -0.120 88.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT821.600S 2017-06-13T05:59:36.000+02:00 -18.78999 -18.78430 -18.75596 -9.95781 -9.95620 -9.94877 -9.94477 -9.94130 -9.89876 -9.89468 -9.89241 -9.89133 -0.96446 -0.95905 -0.92221 -0.76804 -0.69694 -0.67492 -0.64207 -0.63147 -0.59009 -0.53865 -0.51590 -0.47910 -0.45930 -0.43535 -0.41563 -0.41365 -0.41259 -0.40485 -0.39169 -0.38810 -0.37241 -0.35969 -0.33028 -0.32990 -0.31842 -0.29059 -0.28901 -0.27431 -0.26857 -0.24862 -0.21531 -0.19646 -0.17549 -0.02067 -0.01071 0.03733 0.04642 0.05111 0.09113 0.09933 0.10830 0.11490 0.13042 0.14284 0.14947 0.16344 0.16902 0.16938 0.17379 0.17741 0.18556 0.19859 0.21190 0.21572 0.23370 0.23423 0.23823 0.25596 0.27887 0.28544 0.29934 0.30110 0.31546 0.31733 0.32129 0.33518 0.35591 0.36617 0.37069 0.39474 0.40376 0.40712 0.41379 0.42569 0.43752 0.44072 0.45724 0.45919 0.48358 0.52151 0.52862 0.56535 0.61333 0.62109 0.64623 0.66348 0.67246 0.71647 0.73865 0.74704 0.78743 0.79605 0.81442 0.81808 0.85403 0.87065 0.88088 0.91746 0.94445 0.96327 1.01019 1.02295 1.04750 1.04978 1.05146 1.06554 1.08866 1.09368 1.11913 1.12189 1.15803 1.17091 1.24120 1.29039 1.35296 1.36475 1.47198 1.65980 1.76221 1.82466 22.28875 22.51514 22.51913 22.53656 22.59274 22.60939 22.69847 22.72464 22.80280 41.48577 41.54933 41.58031 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 O O O C C C C C C C C C H H H H H H H H H H H H -0.284981 -0.275581 -0.481084 0.264763 0.211023 -0.345900 -0.502987 0.339568 -0.413607 -0.374542 -0.534055 -0.536324 0.283610 0.260828 0.215002 0.215253 0.238577 0.223464 0.223348 0.240567 0.351551 0.240520 0.220494 0.220492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O C C C C C C C C C -0.284981 -0.275581 -0.129533 0.264763 0.211023 -0.062289 -0.242159 0.339568 0.016648 -0.135965 0.153324 0.145182 0.00000 9.23201925e-02 4.10613786e-01 5.18486812e-05 1.48674020e+02 5.48792072e+00 1.21321041e+02 -2.29618119e-02 -2.02661695e-02 5.83574252e+01 -0.0007 0.0002 0.0005 3.3596 8.6169 12.1495 63.4345 84.1422 101.9146 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 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 63.4225 84.1196 101.9099 142.7465 164.2344 172.4898 199.1229 227.7040 240.4050 268.9793 280.3576 331.5458 335.0388 399.2992 457.8566 486.9712 540.7527 593.6533 616.1567 690.5353 709.7019 757.5095 796.5363 843.7600 878.5369 947.6345 984.4939 993.1280 1016.3925 1017.6069 1107.4079 1111.9945 1113.3607 1139.2086 1155.2498 1157.0497 1175.2326 1195.7289 1202.4325 1261.5861 1281.0479 1382.0185 1409.3244 1415.2235 1433.8403 1447.4967 1464.7465 1464.8661 1465.4873 1473.2858 1476.2948 1506.1319 1592.8819 1627.7442 2935.9650 2957.6510 2961.2032 2976.8480 3043.9554 3048.9926 3120.8891 3122.5683 3156.4730 3177.3539 3179.8526 3589.8400 4.0981 2.9440 3.1515 2.7907 4.5244 3.4334 1.5583 1.1075 1.1224 1.9819 3.3721 3.4467 6.4576 4.4538 3.0360 5.3870 6.0072 4.1549 4.2371 5.7210 2.5586 4.0658 1.3334 1.7736 6.1142 1.3211 8.6764 8.6130 1.6999 3.3809 2.3133 1.2605 1.2608 1.5413 1.2494 1.3882 1.7175 1.0611 1.6252 3.5026 1.4898 2.6927 1.9742 2.7372 1.1812 1.4427 1.0503 1.0500 1.1102 1.0870 1.0586 2.6741 8.1413 6.9357 1.0551 1.0329 1.0326 1.1051 1.1038 1.1039 1.0994 1.0998 1.0882 1.0926 1.0938 1.0665 0.0097 0.0123 0.0193 0.0335 0.0719 0.0602 0.0364 0.0338 0.0382 0.0845 0.1562 0.2232 0.4271 0.4184 0.3750 0.7527 1.0350 0.8627 0.9478 1.6073 0.7593 1.3746 0.4985 0.7439 2.7804 0.6990 4.9547 5.0051 1.0347 2.0628 1.6714 0.9183 0.9208 1.1785 0.9825 1.0950 1.3976 0.8938 1.3844 3.2846 1.4405 3.0302 2.3103 3.2300 1.4307 1.7810 1.3277 1.3275 1.4048 1.3902 1.3593 3.5740 12.1705 10.8270 5.3586 5.3234 5.3349 5.7697 6.0256 6.0463 6.3092 6.3181 6.3881 6.4989 6.5164 8.0979 0.0102 16.4665 5.2556 17.5446 7.2112 3.2349 0.1281 89.8968 70.1881 5.0630 0.0025 0.0059 1.4134 8.9438 2.5954 17.1335 16.8329 1.3820 6.6575 2.7855 3.1010 7.3151 29.0601 56.4982 14.8495 3.4035 113.6455 1.1106 0.2020 91.4822 82.3755 0.1361 0.1702 23.5311 59.1905 49.7052 102.8507 0.1512 36.7850 63.9274 2.4639 49.8458 12.6608 8.1692 14.5411 14.9896 4.8816 20.3698 34.6018 61.8906 19.3505 104.5453 61.9298 119.1133 50.8148 70.0910 59.5125 45.1646 49.7687 48.9598 27.5392 24.2920 7.5760 5.9560 2.1084 4.6857 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.31 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.18 0.00 0.00 0.00 -0.03 -0.27 -0.27 0.03 0.27 -0.27 0.00 0.00 -0.14 0.03 -0.14 0.22 -0.03 0.14 0.22 0.00 0.00 0.22 0.00 0.00 0.24 0.00 0.00 0.29 0.12 0.01 0.17 -0.12 -0.01 0.17 0.00 0.00 -0.07 0.00 0.00 0.16 0.00 0.00 0.10 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.13 -0.10 -0.17 -0.29 0.10 0.17 -0.30 0.00 0.00 0.11 0.08 -0.02 0.05 -0.08 0.02 0.05 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 -0.35 -0.20 -0.18 -0.37 0.20 0.18 -0.37 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