Gaussian 09 GINC-KIMIK2124 CBGUSER 000079233 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 184.10459999999995 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2751.inp" -scrdir="/scratch/" chk=000079233.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 000079233 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 16 16 16 16 12 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 15.9949146 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 5 11 6 13 14 26 14 7 8 9 10 9 15 10 16 17 18 12 19 20 21 22 23 14 24 25 1.3612 1.4268 1.3609 1.4269 1.3568 0.9809 1.2219 1.3948 1.3948 1.3949 1.3949 1.3949 1.086 1.3949 1.0865 1.0861 1.0865 1.5138 1.0973 1.0956 1.0936 1.095 1.0951 1.5035 1.095 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 6 14 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 19 11 11 11 21 21 22 2 2 2 14 14 24 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 13 26 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 12 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 4 13 13 117.0613 117.0759 111.9097 120.0002 120.0004 119.9994 119.9923 120.0041 120.0036 120.0029 122.2822 117.6826 120.006 120.3277 119.6663 119.994 122.2482 117.7275 119.9941 120.3234 119.6825 109.0126 111.8508 109.1781 107.4342 109.7618 109.5732 110.9879 110.6128 110.6276 108.7987 108.8267 106.8705 109.7901 108.99 111.5619 108.6666 106.3556 111.4072 123.9838 110.2016 125.8146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 13 13 6 6 6 26 26 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 20 2 2 24 24 25 25 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 5 5 11 11 11 6 6 13 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 7 8 12 19 20 9 10 14 24 25 4 13 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 23 3 4 3 4 3 4 -30.0011 149.9807 -150.6071 -31.9476 89.4935 30.0133 -149.9963 150.6715 -90.4106 33.0273 -0.022 -179.9706 179.9919 -2.1252 0.0102 177.893 -179.9804 -0.0016 0.0014 179.9802 -179.9967 2.0514 0.0129 -177.939 -179.9918 0.0208 -0.0013 -179.9888 -0.0173 178.0259 -177.9961 0.0471 -0.0058 179.9817 -179.9847 0.0028 -179.4017 -58.5352 59.6864 59.2102 -179.9232 -61.7016 -59.8638 61.0027 179.2243 178.6029 -1.3445 59.4862 -120.4612 -60.557 119.4956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5163 LenP2D= 17364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.95D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00337 0.00446 0.00682 0.01757 0.01935 0.02155 0.02157 0.02157 0.02157 0.02160 0.02164 0.02173 0.02213 0.02226 0.02302 0.04885 0.05544 0.05644 0.05775 0.05798 0.06618 0.07828 0.10954 0.11171 0.13498 0.14090 0.14481 0.15999 0.16001 0.16010 0.16068 0.16085 0.16123 0.16620 0.19722 0.22018 0.22116 0.22380 0.23048 0.24384 0.25009 0.25089 0.25311 0.29029 0.29686 0.31160 0.32125 0.33990 0.34055 0.34183 0.34240 0.34275 0.34375 0.34490 0.35218 0.35231 0.35394 0.35585 0.38181 0.41843 0.42519 0.43223 0.45471 0.46626 0.46807 0.47738 0.51005 0.52343 0.53706 0.55990 0.95273 RFO step: Lambda=-4.43749089D-08. 1 2 3 0.00180671 0.00000460 0.00000000 0.00000262 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65659 2.78646 2.67214 2.73621 2.65934 1.88037 2.34489 2.67130 2.68434 2.66837 2.67984 2.67927 2.06689 2.64950 2.06739 2.06803 2.06715 2.88452 2.09796 2.09800 2.08862 2.08496 2.08493 2.87556 2.09817 2.09827 2.05289 2.03506 1.90950 2.18098 2.01263 2.08957 2.18265 2.00461 2.09592 2.09488 2.11540 2.07291 2.09951 2.07100 2.11267 2.09178 2.12187 2.06954 2.09470 2.07182 2.11666 1.86480 1.91057 1.91067 1.94203 1.94130 1.89418 1.92266 1.93042 1.93119 1.89404 1.89430 1.89025 1.88788 1.95347 1.95369 1.89343 1.89276 1.88099 2.15143 1.88422 2.24754 -0.00246 3.13991 -3.13990 -1.03504 1.03925 -0.00414 3.13748 -3.13501 -1.05005 1.06391 0.00013 3.14141 -3.14035 0.00070 0.00043 3.14148 3.14019 -0.00068 -0.00067 -3.14154 3.14113 -0.00039 -0.00049 3.14117 -3.14137 0.00001 0.00026 -3.14156 0.00015 -3.14151 -3.14092 0.00061 0.00032 -3.14104 3.14118 -0.00019 -3.13828 -1.04442 1.05023 1.06026 -3.12907 -1.03441 -1.05392 1.03993 3.13459 3.14147 -0.00045 1.01904 -2.12288 -1.01942 2.12185 0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00001 0.00006 0.00002 -0.00002 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00015 -0.00016 -0.00019 0.00005 -0.00006 0.00004 0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00010 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00005 0.00005 0.00002 -0.00002 -0.00002 0.00008 0.00008 -0.00006 -0.00004 0.00008 -0.00002 -0.00003 0.00008 -0.00005 0.00010 0.00000 -0.00010 0.00004 -0.00015 0.00011 0.00001 0.00007 -0.00008 0.00005 -0.00010 0.00005 0.00006 0.00002 -0.00008 0.00004 0.00003 0.00003 0.00001 0.00008 -0.00018 -0.00006 -0.00012 0.00006 0.00002 0.00001 0.00009 -0.00003 -0.00012 0.00016 -0.00013 0.00014 -0.00003 0.00002 0.00001 -0.00002 0.00243 0.00227 -0.00198 -0.00193 -0.00212 0.00119 0.00101 -0.00095 -0.00120 -0.00120 0.00024 0.00099 -0.00018 -0.00016 -0.00002 0.00001 0.00025 0.00015 0.00010 0.00000 -0.00010 -0.00006 0.00008 0.00012 0.00017 0.00015 0.00000 -0.00002 -0.00007 -0.00012 -0.00010 -0.00014 -0.00009 -0.00007 0.00001 0.00003 0.00036 0.00027 0.00034 0.00030 0.00021 0.00028 0.00046 0.00037 0.00044 0.00246 0.00326 0.00269 0.00349 0.00272 0.00352 0.00011 0.00001 0.00004 -0.00003 -0.00010 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00015 -0.00007 0.00007 0.00000 -0.00004 0.00004 -0.00012 0.00005 0.00007 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00004 -0.00005 0.00009 -0.00003 -0.00003 0.00006 0.00002 0.00009 0.00005 -0.00011 -0.00008 0.00003 0.00005 0.00007 -0.00011 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00004 0.00004 -0.00003 0.00000 0.00005 -0.00005 0.00037 0.00017 -0.00010 -0.00017 -0.00005 0.00059 0.00050 -0.00057 -0.00059 -0.00065 0.00014 0.00010 -0.00015 -0.00010 0.00005 0.00010 0.00014 0.00018 -0.00004 -0.00001 -0.00004 -0.00005 0.00004 0.00003 0.00004 0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00010 -0.00009 0.00004 0.00004 0.00000 0.00001 -0.00062 -0.00052 -0.00056 -0.00068 -0.00058 -0.00062 -0.00059 -0.00049 -0.00053 0.00079 0.00075 0.00079 0.00075 0.00083 0.00078 -0.00004 -0.00015 -0.00015 0.00002 -0.00015 0.00003 0.00006 0.00008 -0.00004 0.00006 0.00000 -0.00012 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00005 0.00008 -0.00006 0.00010 0.00000 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00004 0.00002 -0.00015 0.00013 -0.00002 0.00006 -0.00004 0.00001 -0.00015 0.00013 0.00003 -0.00001 -0.00002 0.00006 0.00012 0.00008 -0.00010 0.00000 -0.00015 -0.00001 -0.00005 -0.00005 0.00004 0.00000 0.00008 0.00003 -0.00013 0.00015 -0.00016 0.00017 -0.00006 0.00001 0.00006 -0.00007 0.00279 0.00244 -0.00209 -0.00211 -0.00217 0.00178 0.00152 -0.00152 -0.00179 -0.00185 0.00039 0.00109 -0.00034 -0.00026 0.00003 0.00011 0.00039 0.00033 0.00006 -0.00001 -0.00015 -0.00011 0.00012 0.00016 0.00021 0.00018 -0.00003 -0.00006 -0.00012 -0.00015 -0.00019 -0.00023 -0.00005 -0.00002 0.00001 0.00004 -0.00026 -0.00025 -0.00022 -0.00038 -0.00037 -0.00034 -0.00013 -0.00012 -0.00009 0.00325 0.00401 0.00348 0.00424 0.00354 0.00430 2.65655 2.78632 2.67199 2.73623 2.65919 1.88039 2.34496 2.67138 2.68430 2.66843 2.67983 2.67915 2.06690 2.64952 2.06739 2.06806 2.06716 2.88452 2.09801 2.09804 2.08864 2.08495 2.08491 2.87561 2.09825 2.09821 2.05299 2.03506 1.90955 2.18095 2.01267 2.08956 2.18264 2.00467 2.09588 2.09490 2.11525 2.07304 2.09950 2.07106 2.11263 2.09180 2.12172 2.06967 2.09473 2.07181 2.11664 1.86485 1.91069 1.91075 1.94193 1.94130 1.89403 1.92265 1.93037 1.93114 1.89408 1.89430 1.89033 1.88791 1.95334 1.95383 1.89326 1.89293 1.88094 2.15144 1.88428 2.24747 0.00033 -3.14083 3.14119 -1.03715 1.03708 -0.00237 3.13900 -3.13654 -1.05184 1.06206 0.00051 -3.14068 -3.14069 0.00044 0.00046 3.14159 3.14058 -0.00036 -0.00061 -3.14155 3.14098 -0.00051 -0.00037 3.14132 -3.14116 0.00019 0.00022 3.14156 0.00003 3.14152 -3.14112 0.00038 0.00027 -3.14107 3.14119 -0.00015 -3.13854 -1.04467 1.05002 1.05988 -3.12945 -1.03476 -1.05405 1.03981 3.13450 -3.13847 0.00355 1.02252 -2.11864 -1.01588 2.12615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.009452 0.001807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.414476e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 5 11 6 13 14 26 14 7 8 9 10 9 15 10 16 17 18 12 19 20 21 22 23 14 24 25 1.4058 1.4745 1.414 1.4479 1.4073 0.995 1.2409 1.4136 1.4205 1.412 1.4181 1.4178 1.0938 1.4021 1.094 1.0944 1.0939 1.5264 1.1102 1.1102 1.1053 1.1033 1.1033 1.5217 1.1103 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 6 14 1 1 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 1 1 1 12 12 19 11 11 11 21 21 22 2 2 2 14 14 24 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 11 13 26 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 12 19 20 19 20 20 21 22 23 22 23 23 14 24 25 24 25 25 4 13 13 117.6218 116.6004 109.4061 124.961 115.3153 119.7237 125.0568 114.856 120.0872 120.0278 121.2033 118.7689 120.2932 118.6596 121.0472 119.8504 121.5739 118.5757 120.0177 118.7066 121.2757 106.845 109.4677 109.4732 111.27 111.2281 108.5285 110.1603 110.6048 110.6492 108.5202 108.5352 108.3031 108.1678 111.9254 111.938 108.4853 108.4471 107.773 123.2677 107.9578 128.7746 -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 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 11 11 5 5 5 13 13 6 6 6 26 26 1 1 8 8 1 1 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 1 1 1 19 19 19 20 20 20 2 2 24 24 25 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 5 5 11 11 11 6 6 13 13 13 14 14 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 7 8 12 19 20 9 10 14 24 25 4 13 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 21 22 23 21 22 23 21 22 23 3 4 3 4 3 -0.141 -180.0962 180.0969 -59.3034 59.5444 -0.2373 179.7645 -179.6229 -60.1637 60.9575 0.0073 -180.0102 -179.929 0.0403 0.0244 179.9938 179.9197 -0.0392 -0.0381 -179.997 179.9736 -0.0225 -0.0282 179.9756 -179.987 0.0005 0.0147 180.0021 0.0085 180.0048 -179.9616 0.0347 0.0186 -179.9685 179.9764 -0.0107 -179.81 -59.841 60.174 60.7484 -179.2826 -59.2676 -60.3854 59.5835 179.5985 -180.0072 -0.026 58.3867 -121.6321 -58.4084 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511865 0.000000 8.491744 3.587511 0.000000 8.042257 2.724564 2.277595 0.000000 1.361227 4.150638 7.199353 6.699900 0.000000 4.150961 1.360905 4.674181 3.988803 2.789733 0.000000 2.386892 3.658365 6.340998 6.227455 1.394847 2.415983 0.000000 2.386811 3.658438 6.961444 6.042138 1.394752 2.415963 2.415856 0.000000 3.658769 2.386557 5.021638 4.928712 2.416052 1.394892 1.394929 2.789736 0.000000 3.658711 2.386691 5.785353 4.692320 2.415996 1.394881 2.789747 1.394916 2.416058 0.000000 1.426770 6.290505 8.871356 8.754526 2.378184 4.965286 2.783367 3.614235 4.152952 4.750015 0.000000 2.394720 7.614701 10.186504 9.995302 3.604007 6.279666 4.249571 4.597892 5.593093 5.862083 1.513842 0.000000 6.290948 1.426945 2.347391 2.429719 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52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13219 0.85950 0.93576 0.88676 1.04831 1.11766 1.31679 0.21793 0.26958 0.46269 1.13218 0.85949 0.93625 0.88701 1.02580 1.12754 1.32862 0.19375 0.28186 0.46250 1.13227 0.85947 0.94995 0.86634 1.06393 1.17304 1.24540 0.25917 0.37675 0.47748 1.13252 0.85916 0.97990 0.83879 1.24214 1.11017 1.03608 0.39058 0.24876 0.35167 1.17435 0.81403 0.77552 0.25838 0.77618 0.95343 0.85021 -0.01685 -0.06881 0.14189 1.17434 0.81403 0.77453 0.25884 0.77204 0.95458 0.85635 -0.02909 -0.05194 0.13794 1.17428 0.81405 0.74594 0.53282 0.92820 0.91808 0.81165 0.05258 0.15910 0.24769 1.17432 0.81410 0.75073 0.52595 0.92522 0.91598 0.80339 0.05414 0.14914 0.23155 1.17428 0.81405 0.74595 0.53197 0.93124 0.91279 0.81471 0.04961 0.14272 0.25492 1.17432 0.81410 0.75066 0.53001 0.92514 0.92060 0.79835 0.04167 0.16651 0.22169 1.17433 0.81423 0.74783 0.58481 0.90923 0.75581 0.95478 0.07683 0.07651 0.16048 1.17419 0.81430 0.72722 0.67522 0.88601 0.93027 0.91874 0.14656 0.20909 0.20910 1.17426 0.81415 0.74825 0.61498 0.87090 0.80201 0.97752 0.08966 0.08312 0.17854 1.17456 0.81393 0.81048 0.18461 0.88588 0.82411 0.76211 0.14072 0.07903 0.16945 0.52022 0.23049 0.51518 0.22860 0.52104 0.23386 0.51454 0.22366 0.51922 0.27276 0.52226 0.26873 0.51245 0.27907 0.51255 0.25547 0.51222 0.25854 0.51367 0.23795 0.51005 0.24638 0.47529 0.13211 0.4835 4.2967 -0.4775 4.3501 -70.7628 -80.2259 -81.9959 -5.3557 -0.9182 1.5314 6.8987 -2.5644 -4.3344 -5.3557 -0.9182 1.5314 -79.4853 -23.8930 2.1958 12.0401 79.4858 -17.4971 -15.8524 1.5874 -0.7389 10.9400 -4375.8397 -544.4946 -223.4589 -215.5237 107.2969 -1.0168 9.7556 26.5891 -4.5503 -973.4827 -863.2826 -128.1894 -58.1453 7.3704 -18.5173 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636830 0.000000 8.859350 3.627959 0.000000 8.409789 2.780400 2.331504 0.000000 1.405805 4.238196 7.471997 7.015527 0.000000 4.230325 1.414037 4.798013 4.194422 2.828025 0.000000 2.500395 3.779334 6.547474 6.499030 1.413592 2.448876 0.000000 2.387858 3.687879 7.230910 6.346277 1.420494 2.442566 2.450969 0.000000 3.773540 2.507411 5.140554 5.137072 2.452410 1.412043 1.417810 2.827405 0.000000 3.688365 2.386694 6.002703 4.960458 2.448021 1.418109 2.828663 1.402057 2.452061 0.000000 1.474534 6.550868 9.445098 9.321181 2.464280 5.146066 2.903239 3.739517 4.320461 4.910584 0.000000 2.410119 7.943988 10.948495 10.724120 3.731367 6.530139 4.401109 4.787797 5.811541 6.096909 1.526420 0.000000 6.515631 1.447938 2.369884 2.494043 5.119247 2.435071 4.293736 4.875706 2.876791 3.705552 7.193464 8.671729 0.000000 7.925881 2.405413 1.407262 1.240864 6.520537 3.725034 5.790781 6.089850 4.379472 4.785138 8.680479 10.141635 1.521680 0.000000 2.794200 4.667894 7.038608 7.289791 2.190104 3.431364 1.093753 3.451357 2.167752 3.922261 2.601127 4.117326 4.938219 6.459711 0.000000 2.565211 4.564274 8.170897 7.082685 2.169177 3.442026 3.433254 1.094017 3.921252 2.178258 4.036656 4.774816 5.845727 6.963102 4.346661 0.000000 4.659736 2.806300 4.573325 5.055963 3.433539 2.193101 2.166127 3.921549 1.094356 3.454159 4.957996 6.482445 2.588452 4.092135 2.467662 5.015249 0.000000 4.567596 2.558453 6.113536 4.673725 3.448060 2.167448 3.922339 2.180552 3.433327 1.093887 5.881991 6.967775 4.002091 4.778544 5.015797 2.534189 4.348614 0.000000 2.120833 6.513223 9.208023 9.237800 2.747279 5.151827 2.843611 4.070182 4.196829 5.098589 1.110193 2.189059 7.029304 8.527634 2.354069 4.503349 4.702912 6.108509 0.000000 2.120920 6.514921 9.205428 9.236227 2.749093 5.153667 2.845207 4.072346 4.198487 5.100684 1.110215 2.188548 7.029350 8.526089 2.354684 4.505347 4.704337 6.110588 1.802347 0.000000 3.383361 8.721315 11.531447 11.489057 4.599907 7.317327 5.032872 5.769224 6.447517 7.025043 2.171274 1.105250 9.324033 10.823564 4.529153 5.840050 6.983916 7.946000 2.536584 2.533630 0.000000 2.660579 8.185588 11.297013 10.948241 3.999566 6.785066 4.822015 4.883664 6.190235 6.225208 2.175456 1.103314 8.996010 10.431865 4.663170 4.725514 6.926219 7.018994 3.105492 2.534240 1.792641 0.000000 2.663995 8.187382 11.301298 10.952741 4.001523 6.786771 4.822981 4.886079 6.191263 6.227457 2.176005 1.103296 8.998440 10.435814 4.663547 4.728540 6.926752 7.021555 2.533524 3.105543 1.792795 1.788610 0.000000 6.513166 2.128353 2.597713 3.184345 5.161135 2.755375 4.202434 5.102342 2.849115 4.074767 7.059281 8.553297 1.110304 2.149338 4.711046 6.111220 2.362314 4.504819 6.962988 6.726956 9.138022 8.827952 9.009813 0.000000 6.523882 2.128549 2.597319 3.183633 5.170852 2.761288 4.211985 5.110578 2.857186 4.081048 7.069913 8.564114 1.110358 2.148880 4.720866 6.119415 2.368827 4.509273 6.737355 6.973326 9.149329 9.018328 8.840645 1.793963 0.000000 9.765834 4.367771 0.995047 2.420581 8.369025 5.632886 7.497840 8.036683 6.084045 6.753291 10.399955 11.895515 3.250279 1.975103 8.019792 8.931461 5.557995 6.741920 10.174055 10.170858 12.499765 12.224842 12.229814 3.516955 3.516386 0.000000 2.7048946 0.2163091 0.2010688 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5105 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.980394521402 -687.964276672618 0.016117848784 -688.149448880003 -0.185172207385 -688.145079079233 0.004369800769 -688.249212453961 -0.104133374728 -688.264543006446 -0.015330552485 -688.264811188241 -0.000268181795 -688.264959959000 -0.000148770759 -688.264967087020 -0.000007128020 -688.264931390863 0.000035696157 -688.264931286413 0.000000104450 -688.264931627991 -0.000000341578 -688.264931648501 -0.000000020510 -688.264931664695 -0.000000016193 -688.264931665768 -0.000000001073 -688.264931665862 -0.000000000094 -688.264931665873 -0.000000000011 -688.264931666 17 6.860840061465e+02 -3.299800601097e+03 1.080671819379e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90238089e-01 1.69046973e+00 -1.87850137e-01 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.022690312 -0.026592236 -0.009135084 -0.032090415 -0.023871549 -0.005536505 -0.004551044 0.032281234 0.002729208 -0.015406278 -0.031762067 -0.011667840 -0.009512765 0.008218882 0.004773947 0.013411644 0.011359154 0.001477970 -0.008936166 0.010577836 0.005785002 0.001229764 -0.012656242 -0.001984066 0.008061137 0.010445713 0.004353880 -0.001691881 -0.013275239 -0.002094781 0.015976193 0.017538978 -0.003924681 0.005488156 -0.008436607 0.000066371 -0.001247918 0.004360859 0.002722902 0.015276757 -0.007956829 0.009192458 0.005039256 0.003188725 0.000699206 0.004566918 -0.002724554 -0.001757658 -0.004957865 0.003141918 0.001712014 -0.004688925 -0.003037269 -0.001276364 -0.009122047 0.003503313 -0.000420621 -0.000105520 0.007111296 0.007170370 0.002795164 0.006581399 -0.000642150 0.004981184 -0.002313067 0.003487529 -0.001593712 -0.001388726 -0.005820909 -0.001220676 0.010607637 0.004579713 0.005406726 0.008027671 -0.000159132 -0.009797999 -0.002930229 -0.004330782 0.032281234 0.010473340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.284920073939 -688.285022904869 -0.000102830930 -688.285023270243 -0.000000365373 -688.285022668726 0.000000601517 -688.285090535659 -0.000067866933 -688.285090549510 -0.000000013851 -688.285090671636 -0.000000122126 -688.285090686403 -0.000000014767 -688.285090691701 -0.000000005298 -688.285090692074 -0.000000000373 -688.285090692091 -0.000000000017 -688.285090692092 -0.000000000001 -688.285090692 12 6.850789755762e+02 -3.258360531074e+03 1.060614428595e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884781. IVT= 101586 IEndB= 101586 NGot= 4160749568 MDV= 4069110768 LenX= 4069110768 LenY= 4069083431 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822237 -18.798497 -18.786697 -18.781240 -10.052242 -9.981722 -9.963894 -9.960803 -9.956657 -9.913722 -9.911215 -9.906786 -9.906005 -9.894121 -1.029721 -0.978640 -0.962583 -0.950643 -0.778620 -0.717144 -0.700107 -0.681649 -0.650362 -0.583103 -0.579797 -0.542947 -0.526854 -0.496271 -0.475184 -0.455062 -0.454915 -0.429474 -0.427019 -0.417233 -0.404184 -0.381873 -0.381848 -0.370310 -0.357781 -0.351952 -0.349424 -0.339810 -0.327624 -0.325787 -0.298063 -0.293626 -0.288728 -0.278557 -0.247782 -0.245688 -0.229511 -0.178500 -0.062004 -0.041043 -0.017920 0.019982 0.052979 0.056916 0.079624 0.090570 0.090799 0.105439 0.108221 0.130460 0.141916 0.146022 0.156822 0.161340 0.163168 0.171588 0.172952 0.181382 0.182968 0.187381 0.208579 0.219133 0.230834 0.248403 0.253194 0.265769 0.268569 0.278866 0.286067 0.289418 0.294403 0.306663 0.315444 0.318582 0.338715 0.344565 0.357617 0.359752 0.373230 0.386369 0.393695 0.402464 0.408961 0.426486 0.429379 0.436677 0.436950 0.456758 0.470644 0.488093 0.493157 0.501389 0.532485 0.572046 0.598475 0.619893 0.623131 0.631495 0.644619 0.650819 0.671902 0.726580 0.749835 0.754626 0.789364 0.813245 0.825795 0.857469 0.861321 0.869607 0.896125 0.906576 0.914752 0.934701 0.944232 0.985719 1.019797 1.025584 1.040029 1.052094 1.071857 1.078045 1.080205 1.109314 1.149983 1.169780 1.190751 1.238716 1.277596 1.303395 1.337690 1.480302 1.562625 1.647708 1.754198 1.843062 22.270616 22.380220 22.498125 22.525269 22.561582 22.570555 22.621430 22.626201 22.710334 22.775386 41.435217 41.502373 41.546208 41.581717 29.116392 29.115921 29.116163 29.117022 15.957016 15.957033 15.956976 15.956980 15.959643 15.954816 15.954618 15.954545 15.954926 15.956370 2.506680 2.538363 2.522676 2.865739 1.577657 1.673509 1.589769 1.614786 1.837017 1.510819 1.829140 1.657196 1.641122 1.277938 1.599022 1.775758 1.176063 1.029672 1.930766 2.026171 1.335527 1.244856 1.639578 1.457648 1.833235 1.170799 1.955668 1.387999 1.214692 1.595312 1.440898 2.185963 2.398059 2.048793 1.874893 2.452878 1.215970 1.878437 2.260313 1.422641 1.772779 1.821197 1.914597 1.857391 1.369462 1.463336 1.222898 1.839684 1.375818 2.550034 1.268478 1.330909 1.659362 1.205021 1.503127 1.756054 1.683484 1.809980 1.118892 1.378047 1.077581 1.447117 1.622644 2.199259 1.102644 1.129640 1.390818 1.795354 1.178990 1.266165 1.866442 1.469271 1.732252 1.202228 1.836277 1.362175 1.943135 2.011110 1.713528 1.419863 2.100625 1.601601 2.262714 1.561759 2.455143 2.019400 1.672763 2.304334 2.323131 3.361229 2.294562 1.454043 2.150164 2.465589 2.956166 2.702023 2.677246 1.945892 2.208590 2.666701 2.077287 2.400326 2.673204 2.656131 2.862071 2.779177 2.574219 2.752865 2.994172 2.982306 2.760346 2.907241 2.843993 3.018050 2.872513 2.772421 2.867569 2.679678 3.055550 2.527494 2.522743 2.609142 2.594619 2.978293 2.934450 2.893626 2.716120 2.672886 2.658110 2.724264 2.762103 3.023080 4.816595 5.131403 5.366747 5.438026 57.408263 57.408059 57.405096 57.402293 57.387594 57.407851 57.392319 57.383010 57.397504 57.382981 105.854893 105.844053 105.843782 105.839779 6.850789755762D+02 PT1532S 2017-06-12T10:27:13.000+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 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.247173 -0.235001 -0.403800 -0.189763 0.341668 0.338367 -0.384380 -0.344528 -0.372227 -0.343054 -0.254850 -0.690707 -0.353403 0.155144 0.249291 0.256221 0.245091 0.261805 0.208019 0.209018 0.208487 0.231979 0.229239 0.248379 0.243574 0.392605 0.00000 -9.98172 -9.96389 -9.96080 -9.95666 -9.91372 -9.91122 -9.90679 -9.90601 -9.89412 -1.02972 -0.97864 -0.96258 -0.95064 -0.77862 -0.71714 -0.70011 -0.68165 -0.65036 -0.58310 -0.57980 -0.54295 -0.52685 -0.49627 -0.47518 -0.45506 -0.45491 -0.42947 -0.42702 -0.41723 -0.40418 -0.38187 -0.38185 -0.37031 -0.35778 -0.35195 -0.34942 -0.33981 -0.32762 -0.32579 -0.29806 -0.29363 -0.28873 -0.27856 -0.24778 -0.24569 -0.22951 -0.17850 -0.06200 -0.04104 -0.01792 0.01998 0.05298 0.05692 0.07962 0.09057 0.09080 0.10544 0.10822 0.13046 0.14192 0.14602 0.15682 0.16134 0.16317 0.17159 0.17295 0.18138 0.18297 0.18738 0.20858 0.21913 0.23083 0.24840 0.25319 0.26577 0.26857 0.27887 0.28607 0.28942 0.29440 0.30666 0.31544 0.31858 0.33871 0.34457 0.35762 0.35975 0.37323 0.38637 0.39369 0.40246 0.40896 0.42649 0.42938 0.43668 0.43695 0.45676 0.47064 0.48809 0.49316 0.50139 0.53249 0.57205 0.59847 0.61989 0.62313 0.63150 0.64462 0.65082 0.67190 0.72658 0.74984 0.75463 0.78936 0.81325 0.82579 0.85747 0.86132 0.86961 0.89612 0.90658 0.91475 0.93470 0.94423 0.98572 1.01980 1.02558 1.04003 1.05209 1.07186 1.07804 1.08021 1.10931 1.14998 1.16978 1.19075 1.23872 1.27760 1.30340 1.33769 1.48030 1.56262 1.64771 1.75420 1.84306 22.27062 22.38022 22.49812 22.52527 22.56158 22.57055 22.62143 22.62620 22.71033 22.77539 41.43522 41.50237 41.54621 41.58172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82224 -18.79850 -18.78670 -18.78124 -10.05224 -9.98172 -9.96389 -9.96080 -9.95666 -9.91372 -9.91122 -9.90679 -9.90601 -9.89412 -1.02972 -0.97864 -0.96258 -0.95064 -0.77862 -0.71714 -0.70011 -0.68165 -0.65036 -0.58310 -0.57980 -0.54295 -0.52685 -0.49627 -0.47518 -0.45506 -0.45491 -0.42947 -0.42702 -0.41723 -0.40418 -0.38187 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114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13234 0.85934 0.94485 0.90929 1.00209 1.11789 1.30743 0.21836 0.30769 0.46890 1.13233 0.85934 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0.71619 0.13628 0.07223 0.17273 0.51630 0.24003 0.51151 0.23544 0.51669 0.24281 0.51090 0.23034 0.51471 0.27986 0.51471 0.27992 0.50775 0.28605 0.50838 0.25917 0.50843 0.25920 0.50576 0.24979 0.50576 0.24974 0.47154 0.13940 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.268190 -0.249765 -0.426389 -0.190131 0.332784 0.333193 -0.360921 -0.341615 -0.337524 -0.345734 -0.240860 -0.685635 -0.335774 0.160731 0.243672 0.253053 0.240501 0.258764 0.205430 0.205370 0.206200 0.232448 0.232376 0.244455 0.244504 0.389056 0.00000 4.15950192e-01 1.60080804e+00 2.83660147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0572 4.0688 0.7210 4.2653 -67.2926 -80.2048 -84.0067 -4.5669 -1.9314 0.6188 9.8754 -3.0368 -6.8386 -4.5669 -1.9314 0.6188 -52.4702 -23.6740 23.7309 22.7477 77.2322 23.2139 -10.6856 -4.7249 3.3049 2.2677 -4718.9154 -520.9061 -140.4256 -234.2569 58.5196 -41.7373 -29.1040 146.6506 -41.3955 -1113.2970 -973.7244 -118.6490 -23.5796 52.9507 -19.2121 0 -688.2850907 4.995E-9 2.818E-5 7.3421237,-2.257766,-5.0843577,-3.3954097,-1.4359136,0.4600733 C01 [X(C10H12O4)] 0.4159502 1.600808 0.2836601 @ 0.000039923 0.000039875 -0.000046613 0.000015557 -0.000010905 0.000031485 0.000044625 -0.000067325 -0.000010931 -0.000015803 -0.000060897 0.000011105 -0.000033421 -0.000036700 0.000026564 -0.000015800 -0.000009101 -0.000025066 -0.000076016 0.000026251 -0.000001621 0.000023913 0.000007498 0.000006781 0.000071694 0.000019653 0.000002016 -0.000002765 0.000003634 -0.000003198 -0.000017169 -0.000061625 0.000002676 0.000013162 -0.000010214 0.000005812 0.000008673 -0.000020769 -0.000022750 -0.000030723 0.000135845 -0.000011082 0.000017895 -0.000009843 -0.000002262 0.000000001 0.000001293 -0.000001530 -0.000021347 -0.000007976 0.000005652 -0.000004339 0.000001858 -0.000001993 0.000007034 0.000020716 0.000000920 -0.000006402 0.000009638 0.000004291 0.000000777 0.000008281 -0.000007430 -0.000002739 0.000009525 0.000000894 -0.000010052 0.000004878 -0.000002340 0.000002207 -0.000000094 0.000013675 0.000001075 0.000009877 0.000016214 -0.000009962 -0.000003373 0.000008733 184.10459999999995 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000079233 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32418.inp" -scrdir="/scratch/" chk=000079233-Freq.chk nprocshared=8 mem=31GB #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 000079233 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 16 16 16 16 12 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 15.9949146 12.0000000 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000150 0.000043 0.021223 0.005560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123671e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 824.3820686902 164 384 164 52 52 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.636830 0.000000 8.859350 3.627958 0.000000 8.409789 2.780400 2.331504 0.000000 1.405805 4.238196 7.471996 7.015526 0.000000 4.230325 1.414038 4.798013 4.194422 2.828024 0.000000 2.500394 3.779335 6.547474 6.499031 1.413591 2.448877 0.000000 2.387858 3.687878 7.230909 6.346278 1.420494 2.442566 2.450969 0.000000 3.773540 2.507411 5.140554 5.137073 2.452409 1.412044 1.417810 2.827405 0.000000 3.688365 2.386694 6.002702 4.960459 2.448021 1.418108 2.828663 1.402056 2.452061 0.000000 1.474534 6.550868 9.445097 9.321181 2.464280 5.146066 2.903238 3.739517 4.320460 4.910584 0.000000 2.410119 7.943988 10.948495 10.724120 3.731367 6.530139 4.401109 4.787797 5.811541 6.096909 1.526421 0.000000 6.515631 1.447937 2.369884 2.494043 5.119246 2.435071 4.293736 4.875705 2.876791 3.705551 7.193464 8.671729 0.000000 7.925881 2.405413 1.407262 1.240864 6.520537 3.725034 5.790782 6.089849 4.379472 4.785138 8.680479 10.141635 1.521680 0.000000 2.794199 4.667894 7.038607 7.289791 2.190104 3.431364 1.093753 3.451357 2.167751 3.922260 2.601127 4.117327 4.938219 6.459711 0.000000 2.565211 4.564274 8.170897 7.082685 2.169178 3.442025 3.433254 1.094017 3.921253 2.178258 4.036656 4.774816 5.845726 6.963101 4.346661 0.000000 4.659735 2.806300 4.573325 5.055963 3.433539 2.193101 2.166128 3.921549 1.094356 3.454159 4.957996 6.482445 2.588452 4.092135 2.467661 5.015249 0.000000 4.567597 2.558453 6.113536 4.673726 3.448060 2.167448 3.922339 2.180552 3.433328 1.093888 5.881992 6.967776 4.002091 4.778544 5.015797 2.534189 4.348614 0.000000 2.120833 6.513223 9.208022 9.237800 2.747279 5.151827 2.843610 4.070182 4.196828 5.098589 1.110192 2.189059 7.029304 8.527634 2.354069 4.503349 4.702912 6.108509 0.000000 2.120920 6.514921 9.205428 9.236227 2.749093 5.153667 2.845207 4.072346 4.198487 5.100684 1.110214 2.188548 7.029350 8.526090 2.354684 4.505347 4.704337 6.110588 1.802347 0.000000 3.383362 8.721315 11.531446 11.489057 4.599908 7.317327 5.032872 5.769224 6.447517 7.025043 2.171275 1.105251 9.324033 10.823564 4.529153 5.840050 6.983916 7.946001 2.536584 2.533629 0.000000 2.660580 8.185589 11.297013 10.948241 3.999566 6.785066 4.822015 4.883665 6.190235 6.225208 2.175456 1.103313 8.996010 10.431866 4.663171 4.725514 6.926219 7.018995 3.105491 2.534240 1.792641 0.000000 2.663995 8.187382 11.301298 10.952741 4.001524 6.786771 4.822981 4.886079 6.191263 6.227457 2.176005 1.103296 8.998440 10.435814 4.663548 4.728540 6.926752 7.021556 2.533523 3.105543 1.792795 1.788609 0.000000 6.513167 2.128353 2.597713 3.184345 5.161134 2.755376 4.202435 5.102341 2.849116 4.074767 7.059281 8.553298 1.110304 2.149337 4.711046 6.111220 2.362314 4.504819 6.962988 6.726957 9.138023 8.827953 9.009814 0.000000 6.523881 2.128548 2.597319 3.183632 5.170850 2.761288 4.211985 5.110577 2.857186 4.081047 7.069912 8.564114 1.110357 2.148880 4.720865 6.119415 2.368827 4.509272 6.737355 6.973325 9.149329 9.018328 8.840645 1.793963 0.000000 9.765833 4.367771 0.995047 2.420580 8.369024 5.632886 7.497840 8.036682 6.084045 6.753291 10.399954 11.895515 3.250279 1.975103 8.019791 8.931461 5.557995 6.741919 10.174055 10.170858 12.499765 12.224842 12.229814 3.516954 3.516386 0.000000 C10H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:12,11,7,8,9,10,13,5,6,14,3,4,1,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:26OOOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1;s2;s5;s5;s6s7;s6s8;s1;s11;s2;s3s4s13;s7;s8;s9;s10;s11;s11;s12;s12;s12;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7048952 0.2163091 0.2010688 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= 5886 NPrTT= 30220 LenC2= 5105 LenP2D= 17054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.24D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -688.012810058577 -687.974489757681 0.038320300896 -688.169645959463 -0.195156201782 -688.070481500553 0.099164458910 -688.259085193636 -0.188603693084 -688.284532192634 -0.025446998998 -688.284942628957 -0.000410436323 -688.285138099928 -0.000195470971 -688.285148216469 -0.000010116541 -688.285074540550 0.000073675919 -688.285073646915 0.000000893635 -688.285074904958 -0.000001258044 -688.285074887830 0.000000017129 -688.285074914668 -0.000000026838 -688.285074916947 -0.000000002279 -688.285074917143 -0.000000000196 -688.285074917167 -0.000000000024 -688.285074917 17 6.850790168278e+02 -3.258360715146e+03 1.060614554711e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790993. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.91D+02 1.20D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.34D+02 3.10D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 5.37D-01 8.65D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 3.07D-04 2.01D-03. 54 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 5.05D-08 2.75D-05. 11 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 6.01D-12 2.24D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.20D-15 5.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.383 -1.917 119.945 -0.059 -0.069 63.687 289.947 -5.789 260.315 -0.198 -0.231 96.871 (Enter /mnt/data/applications/G09/g09/l716.exe) PT691.700S 2017-06-12T10:29:03.000+02:00 -18.82223 -18.79850 -18.78670 -18.78124 -10.05224 -9.98172 -9.96390 -9.96080 -9.95666 -9.91372 -9.91121 -9.90678 -9.90600 -9.89412 -1.02972 -0.97864 -0.96258 -0.95064 -0.77862 -0.71714 -0.70011 -0.68165 -0.65036 -0.58310 -0.57980 -0.54295 -0.52685 -0.49627 -0.47518 -0.45506 -0.45491 -0.42948 -0.42702 -0.41723 -0.40418 -0.38187 -0.38184 -0.37031 -0.35778 -0.35195 -0.34942 -0.33981 -0.32762 -0.32579 -0.29806 -0.29363 -0.28873 -0.27856 -0.24778 -0.24569 -0.22951 -0.17850 -0.06200 -0.04104 -0.01792 0.01998 0.05298 0.05692 0.07963 0.09057 0.09080 0.10544 0.10822 0.13047 0.14192 0.14602 0.15682 0.16134 0.16317 0.17159 0.17295 0.18139 0.18297 0.18739 0.20858 0.21913 0.23084 0.24841 0.25321 0.26579 0.26857 0.27889 0.28607 0.28942 0.29442 0.30669 0.31545 0.31860 0.33872 0.34459 0.35761 0.35976 0.37322 0.38639 0.39369 0.40244 0.40894 0.42650 0.42937 0.43667 0.43696 0.45677 0.47064 0.48810 0.49316 0.50138 0.53249 0.57203 0.59848 0.61986 0.62314 0.63148 0.64459 0.65079 0.67193 0.72653 0.74985 0.75465 0.78938 0.81324 0.82579 0.85746 0.86132 0.86961 0.89612 0.90657 0.91474 0.93470 0.94424 0.98571 1.01981 1.02558 1.03992 1.05210 1.07186 1.07804 1.08021 1.10934 1.15001 1.16976 1.19077 1.23872 1.27759 1.30341 1.33770 1.48028 1.56262 1.64771 1.75420 1.84306 22.27062 22.38022 22.49811 22.52527 22.56159 22.57056 22.62143 22.62618 22.71034 22.77539 41.43522 41.50237 41.54621 41.58171 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.268185 -0.249783 -0.426390 -0.190137 0.332912 0.333072 -0.360811 -0.341660 -0.337527 -0.345658 -0.240964 -0.685546 -0.335724 0.160737 0.243590 0.253050 0.240493 0.258736 0.205451 0.205373 0.206180 0.232429 0.232357 0.244452 0.244494 0.389059 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.268185 -0.249783 -0.037331 -0.190137 0.332912 0.333072 -0.117221 -0.088610 -0.097034 -0.086922 0.169860 -0.014579 0.153222 0.160737 0.00000 4.27695783e-01 -1.62271198e+00 1.36976019e-04 1.90382628e+02 -1.91727218e+00 1.19945138e+02 -5.94498711e-02 -6.91389538e-02 6.36872752e+01 -2.7057 -2.2858 -0.0006 0.0003 0.0008 7.4752 26.7995 33.9620 64.6069 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7236 33.9302 64.6057 73.1368 108.1910 133.3075 144.3396 165.1710 206.3055 235.6005 287.2070 342.0550 357.6870 417.0797 418.3831 488.7845 513.7411 515.7879 530.2922 598.5202 628.4756 630.5781 715.0486 736.8315 786.8433 811.0880 827.9732 832.9235 879.8301 902.7289 903.5700 958.8216 995.1404 1009.8164 1011.0662 1038.4348 1060.0220 1111.5732 1118.1349 1136.4282 1176.9478 1201.5179 1204.5254 1236.1545 1256.8229 1260.8616 1299.9365 1362.3916 1372.6629 1390.6285 1399.8853 1426.1290 1454.0914 1459.6523 1476.7317 1486.3670 1499.0038 1589.0522 1625.7177 1706.8943 2948.4076 2952.5550 2997.3223 3004.8027 3004.9634 3094.4229 3106.1601 3146.8466 3157.2929 3167.9962 3178.3057 3528.4628 8.1403 4.5111 4.9661 5.4144 1.6866 2.4812 4.3610 6.2344 6.2512 1.2267 6.5006 3.7099 7.0251 3.0429 4.9713 5.0531 1.7719 2.2559 5.3047 5.4539 1.5264 6.9963 3.5015 5.1284 1.3262 5.8802 1.1322 1.4961 4.0971 1.3880 3.2733 1.3373 2.9563 1.8733 3.8896 2.8448 2.9353 1.5034 1.7021 1.4401 1.2582 2.8548 1.0768 5.8530 1.7088 1.1413 1.2969 1.7122 1.7963 2.1900 1.3858 3.6456 1.1295 1.0399 1.0913 1.2482 1.7334 7.7298 6.3960 9.2770 1.0552 1.0553 1.0361 1.1034 1.1071 1.0989 1.1013 1.0870 1.0880 1.0954 1.0976 1.0643 0.0034 0.0031 0.0122 0.0171 0.0116 0.0260 0.0535 0.1002 0.1568 0.0401 0.3159 0.2557 0.5295 0.3119 0.5127 0.7113 0.2755 0.3536 0.8789 1.1511 0.3552 1.6391 1.0548 1.6405 0.4838 2.2792 0.4573 0.6115 1.8686 0.6664 1.5746 0.7243 1.7249 1.1255 2.3427 1.8074 1.9433 1.0945 1.2538 1.0958 1.0269 2.4282 0.9205 5.2695 1.5904 1.0691 1.2912 1.8725 1.9941 2.4952 1.6000 4.3685 1.4071 1.3054 1.4021 1.6247 2.2949 11.4999 9.9598 15.9246 5.4046 5.4203 5.4845 5.8699 5.8902 6.1995 6.2602 6.3422 6.3903 6.4773 6.5326 7.8068 0.0046 0.0978 0.1329 0.6305 0.3518 7.6545 2.6472 6.5736 0.5154 1.4846 1.2120 1.2463 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