Gaussian 09 GINC-KIMIK2023 CBGUSER 000072852 EM64L-G09RevD.01 7-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 144.0838 0 1 AuxInfo=1/0/N:9,10,7,8,11,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:21O1O1O1CC3C3CCCCC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s6;s4;s4;s3s7s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21429.inp" -scrdir="/scratch/" chk=000072852.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000072852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 11 5 6 9 10 7 8 11 12 13 11 14 15 16 17 18 19 20 21 1.2327 1.2325 1.2313 1.5323 1.5325 1.5375 1.5329 1.5089 1.509 1.5038 1.094 1.0955 1.5036 1.0954 1.0939 1.0964 1.0961 1.0961 1.096 1.0959 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 1 1 4 2 2 4 5 5 5 11 11 12 6 6 6 11 11 14 4 4 4 16 16 17 4 4 4 19 19 20 3 3 7 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 6 9 10 9 10 10 4 7 7 4 8 8 11 12 13 12 13 13 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 112.0028 109.1625 108.5328 109.1715 108.5257 109.4114 122.1501 119.9574 117.6408 122.1625 119.9644 117.6241 113.8843 108.8721 108.1443 108.7895 108.1007 108.9548 113.8785 108.1394 108.8715 108.1063 108.7993 108.9506 110.9385 111.6143 111.6235 107.5369 107.5428 107.3718 111.219 111.7251 111.2128 107.1896 108.0988 107.1855 121.1961 121.1992 117.2738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 1 4 4 4 2 2 2 4 4 4 5 5 12 12 13 13 6 6 14 14 15 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 1 7 1 7 1 7 2 8 2 8 2 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 13 11 12 13 11 14 15 11 14 15 3 8 3 8 3 8 3 7 3 7 3 7 145.0757 -40.6952 24.0521 -161.7188 -95.1296 79.0995 -145.0188 40.72 -24.0004 161.7384 95.1823 -79.0789 61.3632 -178.7272 -58.5599 -61.3705 58.539 178.7063 179.998 -60.0924 60.0748 179.3079 -60.9582 58.7662 -58.7493 60.9845 -179.291 60.2826 -179.9835 -60.2591 -143.9703 94.4531 -23.793 41.6686 -79.908 161.8459 143.8841 23.7068 -94.5311 -41.7232 -161.9005 79.8616 144.7256 -41.8041 -93.652 79.8183 24.5238 -162.0059 -144.6976 41.8324 -24.5017 162.0282 93.6776 -79.7925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 126 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3619 LenP2D= 13193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.56D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00270 0.00331 0.00486 0.00743 0.01974 0.02018 0.02946 0.04345 0.04498 0.04776 0.05231 0.05343 0.05547 0.05556 0.05765 0.06878 0.06910 0.08222 0.10014 0.10070 0.10353 0.11741 0.12694 0.14824 0.15705 0.16000 0.16013 0.16040 0.16153 0.16319 0.18252 0.21902 0.24814 0.24998 0.25192 0.25691 0.28429 0.28600 0.29154 0.30205 0.31105 0.31482 0.32354 0.33832 0.34076 0.34109 0.34113 0.34121 0.34136 0.34171 0.34191 0.34384 0.35851 0.84526 0.90079 0.90436 RFO step: Lambda=-1.12295326D-06. 1 2 3 0.00137600 0.00000216 0.00000000 0.00001432 0.00001418 0.00001418 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.37004 2.37005 2.36924 2.93171 2.93161 2.91149 2.97307 2.90368 2.90352 2.89100 2.09895 2.08045 2.89091 2.08045 2.09897 2.08350 2.08332 2.08332 2.08618 2.08753 2.08618 1.92091 1.93775 1.87589 1.93774 1.87604 1.91343 2.12634 2.10618 2.05065 2.12649 2.10627 2.05037 1.96978 1.88230 1.91583 1.87822 1.92795 1.88706 1.96929 1.91582 1.88263 1.92808 1.87822 1.88712 1.93953 1.92181 1.92175 1.88281 1.88285 1.91425 1.90646 1.97872 1.90650 1.89033 1.88952 1.89034 2.13560 2.13554 2.01193 2.37591 -0.77066 0.22331 -2.92326 -1.86924 1.26737 -2.38084 0.77188 -0.22823 2.92449 1.86441 -1.26606 1.07162 -3.12643 -1.01353 -1.07129 1.01385 3.12675 -3.14152 -1.05638 1.05652 3.13983 -1.03366 1.07608 -1.07615 1.03355 -3.13989 1.03188 3.14158 -1.03187 -2.34012 1.87076 -0.18133 0.80639 -1.26591 2.96518 2.34388 0.18527 -1.86707 -0.80871 -2.96731 1.26353 2.31988 -0.80537 -1.88863 1.26930 0.16780 -2.95746 -2.31882 0.80643 -0.16701 2.95825 1.88956 -1.26836 0.00006 0.00001 0.00004 -0.00020 -0.00020 0.00006 0.00002 -0.00008 -0.00008 -0.00022 0.00010 -0.00006 -0.00021 -0.00006 0.00007 -0.00006 -0.00008 -0.00008 0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00005 0.00004 -0.00010 0.00006 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00002 0.00004 0.00000 -0.00010 0.00003 0.00003 -0.00001 -0.00006 -0.00006 -0.00004 0.00005 0.00004 0.00007 0.00005 -0.00006 0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00003 0.00000 0.00011 0.00005 0.00003 -0.00004 -0.00002 -0.00008 0.00000 -0.00010 0.00006 -0.00004 0.00009 -0.00001 0.00003 0.00002 0.00004 -0.00005 -0.00006 -0.00004 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00007 -0.00006 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00007 0.00000 0.00010 0.00003 0.00010 -0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 0.00003 0.00001 0.00006 0.00004 0.00020 0.00019 0.00021 -0.00038 -0.00030 -0.00022 0.00065 -0.00027 -0.00013 -0.00021 0.00031 0.00005 -0.00013 0.00005 0.00029 -0.00002 -0.00002 -0.00002 0.00004 -0.00007 0.00003 0.00040 0.00032 -0.00054 0.00035 -0.00067 0.00006 -0.00004 -0.00015 0.00015 -0.00019 -0.00023 0.00042 0.00094 -0.00026 0.00015 -0.00025 0.00016 -0.00088 0.00137 0.00017 -0.00054 0.00004 -0.00026 -0.00094 -0.00026 -0.00032 -0.00029 0.00020 0.00018 0.00053 -0.00002 -0.00014 -0.00007 0.00012 0.00001 0.00011 -0.00042 -0.00036 0.00075 0.00375 0.00028 0.00277 -0.00069 0.00286 -0.00061 0.00067 -0.00137 0.00162 -0.00041 0.00148 -0.00056 0.00044 0.00031 0.00057 -0.00057 -0.00070 -0.00044 0.00000 -0.00012 0.00014 0.00017 0.00021 0.00021 0.00001 0.00006 0.00005 0.00007 0.00011 0.00011 -0.00498 -0.00506 -0.00395 -0.00155 -0.00163 -0.00052 0.00162 0.00042 0.00176 0.00363 0.00244 0.00378 0.00303 0.00401 0.00311 0.00409 0.00199 0.00298 -0.00398 -0.00497 -0.00271 -0.00369 -0.00396 -0.00495 -0.00004 -0.00004 -0.00001 -0.00023 -0.00022 0.00057 -0.00045 -0.00004 -0.00003 -0.00053 0.00007 -0.00017 -0.00053 -0.00017 0.00007 -0.00012 -0.00021 -0.00021 0.00001 0.00001 0.00001 0.00080 0.00028 -0.00081 0.00028 -0.00082 0.00019 -0.00002 -0.00010 0.00012 -0.00003 -0.00010 0.00013 -0.00034 -0.00049 -0.00006 0.00043 0.00026 0.00021 -0.00031 -0.00007 -0.00051 0.00026 0.00043 0.00021 -0.00021 -0.00002 -0.00002 0.00004 0.00004 0.00018 0.00024 -0.00022 0.00023 -0.00007 -0.00011 -0.00007 0.00016 0.00017 -0.00033 0.00230 0.00232 0.00118 0.00120 0.00128 0.00130 -0.00201 -0.00240 -0.00089 -0.00128 -0.00101 -0.00140 0.00067 0.00058 0.00077 -0.00075 -0.00085 -0.00065 -0.00003 -0.00013 0.00007 0.00002 -0.00005 -0.00012 0.00010 0.00003 -0.00004 0.00005 -0.00001 -0.00008 -0.00016 -0.00017 -0.00011 -0.00019 -0.00019 -0.00013 -0.00005 -0.00011 -0.00003 0.00034 0.00027 0.00035 -0.00221 -0.00237 -0.00273 -0.00290 -0.00207 -0.00224 0.00214 0.00230 0.00202 0.00219 0.00267 0.00284 0.00016 0.00014 0.00020 -0.00062 -0.00053 0.00035 0.00020 -0.00031 -0.00016 -0.00073 0.00038 -0.00011 -0.00064 -0.00011 0.00036 -0.00013 -0.00023 -0.00023 0.00005 -0.00005 0.00004 0.00121 0.00061 -0.00135 0.00064 -0.00150 0.00025 -0.00006 -0.00025 0.00030 -0.00022 -0.00033 0.00057 0.00066 -0.00075 0.00008 0.00017 0.00041 -0.00066 0.00113 0.00009 -0.00106 0.00029 0.00016 -0.00073 -0.00047 -0.00035 -0.00031 0.00025 0.00021 0.00071 0.00022 -0.00036 0.00017 0.00005 -0.00011 0.00003 -0.00029 -0.00022 0.00050 0.00605 0.00260 0.00396 0.00050 0.00415 0.00069 -0.00135 -0.00377 0.00073 -0.00170 0.00046 -0.00196 0.00111 0.00089 0.00135 -0.00133 -0.00155 -0.00109 -0.00003 -0.00025 0.00021 0.00019 0.00017 0.00009 0.00011 0.00009 0.00001 0.00012 0.00010 0.00003 -0.00513 -0.00523 -0.00406 -0.00172 -0.00182 -0.00065 0.00156 0.00031 0.00173 0.00395 0.00270 0.00413 0.00082 0.00163 0.00039 0.00120 -0.00008 0.00073 -0.00184 -0.00265 -0.00068 -0.00149 -0.00130 -0.00211 2.37019 2.37019 2.36944 2.93108 2.93108 2.91183 2.97327 2.90337 2.90336 2.89027 2.09933 2.08034 2.89027 2.08034 2.09933 2.08337 2.08309 2.08309 2.08622 2.08748 2.08622 1.92213 1.93836 1.87454 1.93838 1.87454 1.91367 2.12627 2.10593 2.05095 2.12627 2.10594 2.05094 1.97044 1.88154 1.91592 1.87838 1.92837 1.88640 1.97042 1.91591 1.88157 1.92837 1.87839 1.88639 1.93906 1.92146 1.92144 1.88306 1.88306 1.91495 1.90668 1.97836 1.90667 1.89037 1.88941 1.89037 2.13532 2.13531 2.01243 2.38196 -0.76806 0.22727 -2.92276 -1.86509 1.26807 -2.38219 0.76811 -0.22750 2.92279 1.86487 -1.26802 1.07273 -3.12553 -1.01218 -1.07262 1.01230 3.12565 -3.14155 -1.05663 1.05673 3.14002 -1.03349 1.07618 -1.07604 1.03364 -3.13988 1.03200 -3.14151 -1.03184 -2.34525 1.86553 -0.18539 0.80467 -1.26774 2.96454 2.34543 0.18558 -1.86534 -0.80475 -2.96461 1.26766 2.32070 -0.80375 -1.88824 1.27050 0.16771 -2.95673 -2.32066 0.80378 -0.16770 2.95675 1.88826 -1.27048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000216 0.000060 0.008614 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.123161e-06 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 1 2 3 4 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 5 6 11 5 6 9 10 7 8 11 12 13 11 14 15 16 17 18 19 20 21 1.2542 1.2542 1.2537 1.5514 1.5513 1.5407 1.5733 1.5366 1.5365 1.5299 1.1107 1.1009 1.5298 1.1009 1.1107 1.1025 1.1024 1.1024 1.104 1.1047 1.104 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 5 5 6 6 9 1 1 4 2 2 4 5 5 5 11 11 12 6 6 6 11 11 14 4 4 4 16 16 17 4 4 4 19 19 20 3 3 7 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 6 9 10 9 10 10 4 7 7 4 8 8 11 12 13 12 13 13 11 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 7 8 8 110.0603 111.025 107.4805 111.0243 107.4892 109.6312 121.8301 120.6755 117.4938 121.839 120.6804 117.4775 112.86 107.8477 109.7691 107.6139 110.4634 108.1204 112.8321 109.7681 107.8668 110.4709 107.6142 108.124 111.1269 110.1116 110.108 107.8772 107.8794 109.6783 109.2322 113.3723 109.2347 108.3078 108.2617 108.3083 122.3611 122.3572 115.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 6 6 9 9 10 10 5 5 9 9 10 10 5 5 5 6 6 6 10 10 10 5 5 5 6 6 6 9 9 9 1 1 1 4 4 4 2 2 2 4 4 4 5 5 12 12 13 13 6 6 14 14 15 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 1 7 1 7 1 7 2 8 2 8 2 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 11 12 13 11 12 13 11 14 15 11 14 15 3 8 3 8 3 8 3 7 3 7 3 136.1295 -44.1557 12.7947 -167.4906 -107.0995 72.6152 -136.4118 44.2257 -13.0765 167.5611 106.8226 -72.5398 61.3992 -179.1311 -58.0707 -61.3806 58.0891 179.1494 -179.9958 -60.5261 60.5343 179.8989 -59.2243 61.655 -61.6587 59.2182 -179.9026 59.1222 -180.0009 -59.1216 -134.0792 107.1868 -10.3893 46.2025 -72.5315 169.8924 134.2943 10.6154 -106.9755 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1.782505 1.802583 0.000000 4.336239 3.273806 5.733082 2.199580 3.483539 2.754369 4.205710 3.613326 2.768485 1.103956 4.499510 3.978153 5.238303 4.438115 3.282269 3.787257 2.550539 3.119408 0.000000 3.829478 3.827275 4.586135 2.252650 2.796509 2.796602 2.929396 2.928147 3.531792 1.104674 3.383244 2.382924 3.942972 3.941245 2.380318 4.405232 3.809259 3.809260 1.790300 0.000000 3.276983 4.334703 5.733409 2.199615 2.754238 3.483617 3.614450 4.204816 2.768520 1.103959 4.499692 3.284195 4.439787 5.237248 3.975849 3.787332 3.119363 2.550592 1.789200 1.790308 0.000000 1.4709520 1.0381365 0.7662964 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3741 NPrTT= 19176 LenC2= 3614 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.79D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.514475433521 -535.603318734067 -0.088843300546 -535.723400266162 -0.120081532094 -535.101480415001 0.621919851161 -535.781676741260 -0.680196326259 -535.827422784088 -0.045746042827 -535.830876378295 -0.003453594207 -535.830936317127 -0.000059938832 -535.830944079943 -0.000007762816 -535.830756192800 0.000187887143 -535.830756826965 -0.000000634165 -535.830756721152 0.000000105812 -535.830756865454 -0.000000144302 -535.830756874990 -0.000000009536 -535.830756875266 -0.000000000276 -535.830756875517 -0.000000000251 -535.830756875518 -0.000000000001 -535.830756876 17 5.339784798831e+02 -2.511147510559e+03 8.118473608763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88736647e-01 -3.76426049e-04 -1.40019588e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015195147 0.025783714 0.016480976 0.015289225 -0.026000896 0.016576693 -0.035519381 0.000005462 0.016193749 0.012602704 -0.000047481 0.022444151 -0.005355251 -0.014211394 -0.019951589 -0.005459364 0.014500029 -0.020016095 -0.002486723 0.002807854 0.014716884 -0.002383907 -0.002864319 0.014705244 0.007495180 -0.000025606 0.002340153 -0.003587003 0.000050697 -0.014774985 0.012446120 0.000074489 -0.022736231 -0.000688616 0.001761609 -0.009400689 -0.002954069 0.006195985 -0.002589741 -0.002994040 -0.006238612 -0.002551699 -0.000687923 -0.001750048 -0.009460866 -0.000773326 0.000005028 0.004534726 -0.000734843 -0.005255450 -0.001647088 -0.000750492 0.005247538 -0.001647998 0.003184762 -0.004464735 0.001429874 -0.005005161 0.000000814 -0.006082441 0.003166961 0.004425322 0.001436972 0.035519381 0.011080599 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -535.839781413404 -535.839845649137 -0.000064235732 -535.839843608341 0.000002040796 -535.839846497301 -0.000002888961 -535.839846758200 -0.000000260898 -535.839846776384 -0.000000018184 -535.839846777372 -0.000000000988 -535.839846777545 -0.000000000173 -535.839846777556 -0.000000000011 -535.839846778 9 5.333350912029e+02 -2.495870981614e+03 8.046044588177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451702. IVT= 70852 IEndB= 70852 NGot= 939524096 MDV= 903196375 LenX= 903196375 LenY= 903179034 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= 8515 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 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 -18.787513 -18.787456 -18.787162 -10.025296 -10.021734 -10.021682 -9.958448 -9.940917 -9.940906 -9.930932 -9.896830 -0.988393 -0.982851 -0.982407 -0.787598 -0.737685 -0.701401 -0.646480 -0.607691 -0.543901 -0.531788 -0.481529 -0.466159 -0.450108 -0.437983 -0.424603 -0.408156 -0.402123 -0.389056 -0.382559 -0.369954 -0.366871 -0.350985 -0.346393 -0.338922 -0.336182 -0.330611 -0.319360 -0.240008 -0.239254 -0.215255 -0.113058 -0.085445 -0.081158 0.041609 0.065659 0.084473 0.086675 0.093909 0.105112 0.113035 0.120346 0.138202 0.143103 0.159575 0.163864 0.171346 0.176993 0.186486 0.189164 0.205908 0.213334 0.219249 0.232769 0.257547 0.284132 0.285942 0.294435 0.298969 0.316064 0.323780 0.338282 0.346241 0.358866 0.378166 0.391689 0.417371 0.425087 0.430646 0.437329 0.450422 0.470339 0.481446 0.499185 0.527772 0.545973 0.556393 0.566506 0.588424 0.614987 0.656596 0.701839 0.702569 0.746742 0.804097 0.816932 0.832234 0.846853 0.870200 0.893376 0.933536 0.937146 0.974096 0.978356 1.001625 1.016293 1.068531 1.097226 1.097811 1.109154 1.131441 1.145257 1.237506 1.284218 1.300622 1.331178 1.627625 1.641707 1.649196 22.316400 22.476171 22.502693 22.562015 22.586094 22.614142 22.615267 22.665452 41.500704 41.507525 41.509745 29.116672 29.116672 29.116867 15.957078 15.955789 15.956560 15.957263 15.952805 15.953727 15.956619 15.956260 2.586494 2.674260 2.675555 1.529903 1.491567 1.556446 1.369397 1.526165 1.699589 1.678978 1.218525 1.312354 1.139398 1.290168 1.223845 2.248625 1.736105 1.864723 1.209394 1.779035 1.334983 1.745338 1.778899 1.513139 1.420528 1.391244 1.618716 2.333124 2.310076 2.414661 2.020962 2.206001 2.204678 1.250958 1.327570 1.022363 1.159435 1.186043 1.653345 1.418323 1.226205 1.172030 1.367070 1.388518 1.222533 1.837073 1.235594 1.185821 1.145832 1.303291 1.260370 1.677972 1.477826 1.281149 1.838849 1.935544 1.703570 1.458987 2.363456 1.716827 1.614611 2.561144 1.911241 1.992317 1.748173 1.763092 2.296472 2.477013 2.414185 2.850123 2.576278 2.650268 1.849377 2.767184 1.698661 2.438215 2.375168 1.978841 2.279485 2.436546 2.311142 2.240971 2.631920 2.576211 2.590834 2.597054 2.616169 3.009862 2.880158 3.144196 3.051431 2.675784 2.775462 2.985255 2.866952 2.692265 2.627637 2.673694 2.660718 2.766509 2.613934 2.792787 2.754984 2.722401 3.075920 5.115640 5.148660 5.108630 57.419121 57.400503 57.409515 57.401026 57.374915 57.396171 57.397861 57.390915 105.845383 105.843982 105.844189 5.333350912029D+02 PT844.600S Wed Jun 7 12:07:16 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.158976 -0.158755 -0.168599 0.107218 0.168643 0.168462 -0.649889 -0.649997 -0.727200 -0.741364 0.206357 0.282203 0.297401 0.297426 0.282207 0.230952 0.241286 0.241321 0.256445 0.218422 0.256437 0.00000 -10.02168 -9.95845 -9.94092 -9.94091 -9.93093 -9.89683 -0.98839 -0.98285 -0.98241 -0.78760 -0.73769 -0.70140 -0.64648 -0.60769 -0.54390 -0.53179 -0.48153 -0.46616 -0.45011 -0.43798 -0.42460 -0.40816 -0.40212 -0.38906 -0.38256 -0.36995 -0.36687 -0.35098 -0.34639 -0.33892 -0.33618 -0.33061 -0.31936 -0.24001 -0.23925 -0.21525 -0.11306 -0.08545 -0.08116 0.04161 0.06566 0.08447 0.08668 0.09391 0.10511 0.11304 0.12035 0.13820 0.14310 0.15957 0.16386 0.17135 0.17699 0.18649 0.18916 0.20591 0.21333 0.21925 0.23277 0.25755 0.28413 0.28594 0.29444 0.29897 0.31606 0.32378 0.33828 0.34624 0.35887 0.37817 0.39169 0.41737 0.42509 0.43065 0.43733 0.45042 0.47034 0.48145 0.49918 0.52777 0.54597 0.55639 0.56651 0.58842 0.61499 0.65660 0.70184 0.70257 0.74674 0.80410 0.81693 0.83223 0.84685 0.87020 0.89338 0.93354 0.93715 0.97410 0.97836 1.00162 1.01629 1.06853 1.09723 1.09781 1.10915 1.13144 1.14526 1.23751 1.28422 1.30062 1.33118 1.62763 1.64171 1.64920 22.31640 22.47617 22.50269 22.56202 22.58609 22.61414 22.61527 22.66545 41.50070 41.50753 41.50974 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 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 -18.78751 -18.78746 -18.78716 -10.02530 -10.02173 -10.02168 -9.95845 -9.94092 -9.94091 -9.93093 -9.89683 -0.98839 -0.98285 -0.98241 -0.78760 -0.73769 -0.70140 -0.64648 -0.60769 -0.54390 -0.53179 -0.48153 -0.46616 -0.45011 -0.43798 -0.42460 -0.40816 -0.40212 -0.38906 -0.38256 -0.36995 -0.36687 -0.35098 -0.34639 -0.33892 -0.33618 -0.33061 -0.31936 -0.24001 -0.23925 -0.21525 -0.11306 -0.08545 -0.08116 0.04161 0.06566 0.08447 0.08668 0.09391 0.10511 0.11304 0.12035 0.13820 0.14310 0.15957 0.16386 0.17135 0.17699 0.18649 0.18916 0.20591 0.21333 0.21925 0.23277 0.25755 0.28413 0.28594 0.29444 0.29897 0.31606 0.32378 0.33828 0.34624 0.35887 0.37817 0.39169 0.41737 0.42509 0.43065 0.43733 0.45042 0.47034 0.48145 0.49918 0.52777 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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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13257 0.85910 0.98200 0.86508 1.26950 1.11382 0.97530 0.38908 0.27146 0.30762 1.13257 0.85910 0.98200 0.86515 1.26963 1.11364 0.97531 0.38919 0.27110 0.30798 1.13258 0.85909 0.98307 0.86163 1.04866 1.34932 0.95866 0.22418 0.43224 0.32052 1.17436 0.81390 0.72584 0.54664 0.87650 0.85291 0.86011 0.00882 0.04640 -0.00430 1.17469 0.81381 0.79105 0.37894 0.87866 0.85066 0.70457 0.03892 0.06631 0.12994 1.17469 0.81381 0.79107 0.37882 0.87883 0.85089 0.70420 0.03849 0.06598 0.13026 1.17422 0.81408 0.72714 0.69110 0.87897 0.91031 0.92108 0.12281 0.16680 0.22804 1.17422 0.81408 0.72713 0.69116 0.87915 0.91035 0.92092 0.12295 0.16690 0.22794 1.17422 0.81431 0.72444 0.71264 0.86211 0.94189 0.91174 0.16048 0.20582 0.19501 1.17427 0.81428 0.72424 0.72374 0.92503 0.94357 0.82843 0.22394 0.25056 0.10970 1.17467 0.81394 0.79283 0.34836 0.83723 0.91444 0.68790 0.03651 0.03868 0.13932 0.49864 0.24272 0.50263 0.19903 0.50263 0.19898 0.49863 0.24267 0.50838 0.25280 0.50780 0.26129 0.50780 0.26134 0.50795 0.24190 0.51319 0.27116 0.50794 0.24195 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C C C H H H H H H H H H H -0.165511 -0.165669 -0.169945 0.098805 0.172449 0.172953 -0.634548 -0.634791 -0.702676 -0.717758 0.216104 0.258637 0.298345 0.298382 0.258705 0.238829 0.230918 0.230859 0.250158 0.215648 0.250106 0.00000 4.77074840e-01 5.35729393e-04 -1.71843149e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2126 0.0014 -4.3678 4.5330 -73.4756 -74.8199 -62.7209 0.0026 0.7109 -0.0106 -3.1368 -4.4811 7.6179 0.0026 0.7109 -0.0106 39.5434 0.0481 -2.8696 -22.4380 -0.0138 -12.5819 -4.7903 -0.0204 -17.8643 -0.0104 -1216.6418 -751.0592 -293.8781 0.1493 20.8981 0.1130 -0.1303 1.7664 -0.1286 -280.9137 -227.2517 -171.3480 -0.0511 -16.9589 0.0186 0 -535.8398468 8.321E-9 1.55E-4 -2.3321163,-3.3315883,5.6637046,0.0019094,0.5285497,-0.0078969 C01 [X(C8H10O3)] 0.4770748 0.0005357 -1.7184315 @ 0.000038812 0.000109711 -0.000087110 -0.000025019 0.000035874 0.000099483 -0.000010132 0.000027501 0.000085983 -0.000214573 0.000123297 0.000446269 -0.000049337 -0.000292156 0.000017877 0.000152951 -0.000016121 -0.000626464 -0.000121999 -0.000158749 0.000235113 -0.000232231 0.000244417 0.000423189 0.000303647 0.000001298 0.000055767 -0.000117271 -0.000049916 -0.000055221 0.000259448 -0.000028603 -0.000261508 0.000030523 0.000035601 -0.000092460 0.000050546 -0.000016653 -0.000058685 0.000036370 0.000025257 -0.000064912 0.000091228 -0.000051354 -0.000056480 -0.000037131 0.000008419 -0.000070018 -0.000097505 0.000038469 -0.000008376 -0.000089755 -0.000039873 0.000005301 0.000010648 0.000007621 -0.000027732 0.000013299 0.000005746 0.000051956 0.000007481 -0.000009785 -0.000011972 144.0838 AuxInfo=1/0/N:9,10,7,8,11,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:21O1O1O1CC3C3CCCCC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s6;s4;s4;s3s7s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000072852 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.0838 0 1 AuxInfo=1/0/N:9,10,7,8,11,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:21O1O1O1CC3C3CCCCC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s6;s4;s4;s3s7s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7253.inp" -scrdir="/scratch/" chk=000072852-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 000072852 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000621 0.000154 0.027092 0.006730 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.159249e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 622.0916127631 130 304 130 41 41 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 21 21 21 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 0 144.0838 AuxInfo=1/0/N:9,10,7,8,11,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:21O1O1O1CC3C3CCCCC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s6;s4;s4;s3s7s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.509334 0.000000 4.461101 4.461900 0.000000 2.456033 2.456098 4.241679 0.000000 1.254169 3.611606 3.605046 1.551393 0.000000 3.610065 1.254175 3.604223 1.551341 2.542547 0.000000 2.429048 4.190255 2.442460 2.639852 1.536559 2.988551 0.000000 4.189311 2.429037 2.442373 2.639508 2.988708 1.536476 2.584425 0.000000 2.804189 2.804902 5.507942 1.540693 2.548658 2.548604 3.958431 3.958304 0.000000 3.396933 3.394947 5.017239 1.573282 2.519597 2.519694 3.218471 3.217470 2.545126 0.000000 3.597679 3.598404 1.253747 3.049854 2.554971 2.554449 1.529852 1.529806 4.411314 3.764342 0.000000 3.047905 4.688980 3.062597 2.977039 2.154265 3.435513 1.110716 2.917298 4.394685 2.973931 2.145347 0.000000 2.556305 5.101138 2.591891 3.558912 2.171952 3.962207 1.100925 3.518131 4.695588 4.209518 2.174890 1.790628 0.000000 5.100329 2.556615 2.591854 3.558794 3.962928 2.171869 3.518265 1.100928 4.695857 4.208252 2.174946 3.920462 4.320371 0.000000 4.687803 3.046823 3.062859 2.975836 3.434419 2.154453 2.916853 1.110730 4.393725 2.971755 2.145321 2.815181 3.920221 1.790684 0.000000 2.861644 2.863908 5.450639 2.194049 2.819984 2.819786 4.195265 4.195483 1.102540 3.519349 4.515868 4.862557 4.778925 4.779839 4.862055 0.000000 3.892806 2.650755 6.161662 2.181100 3.506993 2.777766 4.795709 4.282303 1.102446 2.784295 5.049595 5.130094 5.635815 4.896464 4.607889 1.782482 0.000000 2.651155 3.893338 6.161840 2.181054 2.777611 3.506910 4.282474 4.795431 1.102445 2.784309 5.049643 4.608661 4.896464 5.635953 5.128716 1.782505 1.802583 0.000000 4.336239 3.273806 5.733082 2.199581 3.483539 2.754370 4.205710 3.613327 2.768486 1.103956 4.499511 3.978153 5.238303 4.438115 3.282269 3.787258 2.550540 3.119409 0.000000 3.829478 3.827274 4.586134 2.252650 2.796509 2.796602 2.929396 2.928148 3.531792 1.104674 3.383244 2.382925 3.942972 3.941244 2.380318 4.405232 3.809259 3.809260 1.790300 0.000000 3.276984 4.334703 5.733409 2.199615 2.754238 3.483618 3.614450 4.204817 2.768520 1.103960 4.499692 3.284196 4.439787 5.237249 3.975849 3.787332 3.119363 2.550592 1.789200 1.790309 0.000000 C8H10O3 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 0 144.0838 AuxInfo=1/0/N:9,10,7,8,11,5,6,4,3,1,2/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,9.1,10.1,11.1/rA:21O1O1O1CC3C3CCCCC3HHHHHHHHHH/rB:;;;s1s4;s2s4;s5;s6;s4;s4;s3s7s8;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4709521 1.0381366 0.7662965 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= 3741 NPrTT= 19176 LenC2= 3614 LenP2D= 13151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.79D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -535.518831263224 -535.600745664818 -0.081914401594 -535.730766805238 -0.130021140420 -535.024854724983 0.705912080255 -535.783727990166 -0.758873265183 -535.833194649431 -0.049466659266 -535.839646934229 -0.006452284797 -535.839912133639 -0.000265199410 -535.839927920049 -0.000015786410 -535.839847519260 0.000080400789 -535.839847662582 -0.000000143322 -535.839847714159 -0.000000051577 -535.839848004956 -0.000000290797 -535.839848014805 -0.000000009849 -535.839848014923 -0.000000000118 -535.839848015111 -0.000000000188 -535.839848015104 0.000000000008 -535.839848015115 -0.000000000011 -535.839848015 18 5.333350842152e+02 -2.495871034125e+03 8.046044891313e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451918. IVT= 71068 IEndB= 71068 NGot= 939524096 MDV= 903196159 LenX= 903196159 LenY= 903178818 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= 8515 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387132. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.53D-15 1.52D-09 XBig12= 1.71D+02 5.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.53D-15 1.52D-09 XBig12= 8.33D+01 2.35D+00. 63 vectors produced by pass 2 Test12= 5.53D-15 1.52D-09 XBig12= 1.66D-01 5.81D-02. 63 vectors produced by pass 3 Test12= 5.53D-15 1.52D-09 XBig12= 1.37D-04 1.49D-03. 41 vectors produced by pass 4 Test12= 5.53D-15 1.52D-09 XBig12= 1.09D-08 1.56D-05. 3 vectors produced by pass 5 Test12= 5.53D-15 1.52D-09 XBig12= 1.88D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 5.53D-15 1.52D-09 XBig12= 4.65D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.344 -0.007 94.068 1.082 0.001 73.895 191.966 -0.005 187.402 3.048 -0.003 134.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT709.200S Wed Jun 7 12:10:28 2017 -18.78751 -18.78746 -18.78716 -10.02530 -10.02173 -10.02168 -9.95845 -9.94092 -9.94091 -9.93093 -9.89683 -0.98839 -0.98285 -0.98241 -0.78760 -0.73769 -0.70140 -0.64648 -0.60769 -0.54390 -0.53179 -0.48153 -0.46616 -0.45011 -0.43798 -0.42460 -0.40816 -0.40212 -0.38906 -0.38256 -0.36995 -0.36687 -0.35098 -0.34639 -0.33892 -0.33618 -0.33061 -0.31936 -0.24001 -0.23925 -0.21525 -0.11306 -0.08545 -0.08116 0.04161 0.06566 0.08447 0.08668 0.09391 0.10511 0.11304 0.12035 0.13820 0.14310 0.15958 0.16386 0.17135 0.17699 0.18649 0.18916 0.20591 0.21333 0.21925 0.23277 0.25755 0.28413 0.28594 0.29443 0.29897 0.31606 0.32378 0.33828 0.34624 0.35887 0.37817 0.39169 0.41737 0.42509 0.43065 0.43733 0.45042 0.47034 0.48145 0.49918 0.52777 0.54597 0.55639 0.56650 0.58842 0.61499 0.65660 0.70184 0.70257 0.74674 0.80410 0.81693 0.83223 0.84685 0.87020 0.89337 0.93354 0.93715 0.97410 0.97836 1.00162 1.01629 1.06853 1.09723 1.09781 1.10915 1.13144 1.14526 1.23751 1.28422 1.30062 1.33118 1.62763 1.64171 1.64920 22.31640 22.47617 22.50269 22.56201 22.58609 22.61414 22.61527 22.66545 41.50070 41.50753 41.50975 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 O O O C C C C C C C C H H H H H H H H H H -0.165512 -0.165670 -0.169942 0.098793 0.172452 0.172959 -0.634539 -0.634785 -0.702688 -0.717747 0.216094 0.258636 0.298343 0.298381 0.258705 0.238831 0.230921 0.230861 0.250157 0.215647 0.250104 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O C C C C C C C C -0.165512 -0.165670 -0.169942 0.098793 0.172452 0.172959 -0.077560 -0.077699 -0.002076 -0.001839 0.216094 0.00000 -4.69453308e-01 -2.45990305e-04 1.72052625e+00 1.06344446e+02 -6.82168977e-03 9.40677462e+01 1.08150222e+00 1.46281040e-03 7.38946362e+01 -18.6898 -0.0008 -0.0006 0.0004 4.4519 6.4873 45.5100 75.4101 93.4047 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 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