Gaussian 09 GINC-KIMIK2030 CBGUSER 000294849 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8484.inp" -scrdir="/scratch/" chk=000294849.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 24 10 4 5 11 12 6 9 7 13 14 8 15 16 17 18 19 20 21 22 10 23 1.3852 0.9926 1.2143 1.5065 1.5385 1.11 1.1095 1.5023 1.3485 1.5254 1.109 1.1082 1.5278 1.1183 1.1093 1.0961 1.0964 1.0968 1.0982 1.0952 1.0972 1.4569 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 11 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21 4 4 10 1 1 2 1 3 3 3 3 3 3 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 9 9 9 10 10 10 24 5 11 12 11 12 12 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 2 9 9 112.1298 110.6184 110.7642 110.7295 109.7165 109.8197 105.0518 116.1092 119.9288 123.9617 111.5236 109.6407 109.8283 109.9082 109.8715 105.9142 110.8798 110.8297 110.2979 109.046 110.2704 105.3738 111.8485 111.7871 111.0483 107.3941 107.2839 107.2275 111.2057 112.2575 110.6854 107.8295 107.0193 107.6176 124.8211 121.2144 113.9644 118.0846 109.8207 132.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 9 9 9 3 3 6 6 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 23 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 2 9 6 9 6 9 6 9 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 10 23 10 23 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 2 -0.2516 -179.6769 -94.2375 85.558 143.8824 -36.3222 27.75 -152.4546 179.5881 -58.4469 57.5402 -57.918 64.047 -179.9659 57.0681 179.0331 -64.9798 -80.347 158.4002 42.0948 99.8668 -21.3861 -137.6915 -178.7366 1.1734 1.0419 -179.0481 -60.2978 60.1743 179.8818 177.8918 -61.6361 58.0714 61.7252 -177.8028 -58.0953 -60.7029 60.2046 -179.5244 61.5945 -177.498 -57.2269 176.8393 -62.2532 58.0178 -174.591 6.0924 5.4932 -173.8234 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3916 NPrTT= 19558 LenC2= 3725 LenP2D= 12963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.70D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00259 0.00387 0.00429 0.00527 0.00846 0.01356 0.01887 0.02094 0.02803 0.03571 0.04142 0.04428 0.04782 0.05045 0.05505 0.05521 0.05541 0.05553 0.05699 0.06056 0.08224 0.09048 0.09229 0.12127 0.12612 0.12834 0.15187 0.15909 0.15945 0.16001 0.16001 0.16009 0.16053 0.16620 0.21689 0.21848 0.22164 0.23203 0.24470 0.25098 0.25758 0.28734 0.29683 0.30127 0.31341 0.31740 0.32409 0.32583 0.32619 0.32724 0.32819 0.32872 0.33690 0.33919 0.34011 0.34082 0.34102 0.34164 0.34254 0.37736 0.40866 0.48537 0.49351 0.60593 0.88289 RFO step: Lambda=-5.66201500D-08. 1 2 3 0.00123824 0.00000102 0.00000000 0.00000083 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.67209 1.88082 2.38249 2.87232 2.94492 2.09101 2.09709 2.87156 2.59586 2.91633 2.09192 2.09324 2.94130 2.08333 2.09229 2.09062 2.09048 2.08838 2.08464 2.08965 2.08755 2.77812 2.07033 1.88914 1.96367 1.93222 1.90863 1.89540 1.88761 1.87363 2.02915 2.08406 2.16994 1.95521 1.89876 1.91299 1.92084 1.91407 1.85946 1.93966 1.93374 1.90468 1.88675 1.90213 1.89611 1.93930 1.93924 1.93965 1.87963 1.88213 1.88127 1.92275 1.94805 1.92197 1.89591 1.88686 1.88681 2.19186 2.09047 2.00083 2.10230 1.92288 2.25800 0.00055 3.13781 -1.37633 1.77380 2.78247 -0.35058 0.72156 -2.41150 3.08957 -1.06609 0.96075 -1.04844 1.07908 3.10592 0.97959 3.10711 -1.14923 -1.59465 2.59050 0.50348 1.53794 -0.56010 -2.64712 -3.11819 0.01647 0.03267 -3.11585 -1.06083 1.03165 3.12643 3.10752 -1.08318 1.01159 1.06737 -3.12333 -1.02855 -1.13214 0.97562 3.07138 0.99352 3.10128 -1.08615 3.05141 -1.12402 0.97174 3.08088 -0.06555 -0.05410 3.08266 0.00002 0.00001 0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00009 -0.00001 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00006 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 0.00002 0.00001 0.00001 0.00001 0.00008 0.00005 0.00010 0.00010 0.00004 -0.00004 0.00000 0.00012 0.00000 0.00008 -0.00001 0.00000 0.00006 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00020 0.00000 -0.00007 -0.00001 -0.00003 -0.00002 0.00014 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 -0.00011 -0.00009 0.00006 -0.00009 0.00024 -0.00005 -0.00003 0.00000 -0.00001 0.00005 0.00005 0.00007 -0.00007 -0.00009 -0.00002 0.00008 0.00002 -0.00008 0.00008 0.00001 -0.00004 0.00003 0.00001 0.00022 0.00007 0.00033 0.00021 0.00041 0.00030 0.00028 0.00017 -0.00010 -0.00013 -0.00011 -0.00020 -0.00024 -0.00022 -0.00006 -0.00010 -0.00007 -0.00084 -0.00084 -0.00101 -0.00072 -0.00073 -0.00090 0.00003 0.00011 -0.00009 -0.00001 0.00006 -0.00001 0.00003 0.00008 0.00001 0.00005 0.00009 0.00003 0.00007 0.00012 0.00010 0.00003 0.00002 0.00000 -0.00007 0.00029 0.00027 0.00020 0.00114 0.00096 0.00106 0.00088 0.00003 -0.00001 -0.00001 -0.00008 0.00000 0.00003 -0.00004 -0.00007 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00004 -0.00009 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00017 -0.00002 0.00007 -0.00016 0.00006 0.00002 0.00008 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00008 0.00000 -0.00001 0.00004 0.00001 0.00004 0.00000 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00002 -0.00006 0.00005 0.00007 0.00000 -0.00007 -0.00015 0.00005 0.00010 -0.00009 0.00003 -0.00044 0.00025 -0.00047 0.00022 -0.00051 0.00018 -0.00023 -0.00022 -0.00018 -0.00021 -0.00020 -0.00015 -0.00016 -0.00016 -0.00011 -0.00017 -0.00017 -0.00019 -0.00090 -0.00089 -0.00091 -0.00061 -0.00027 0.00013 0.00047 -0.00004 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00010 -0.00005 -0.00008 -0.00005 -0.00007 -0.00001 -0.00002 -0.00004 0.00002 -0.00008 -0.00010 -0.00003 0.00109 0.00122 0.00076 0.00089 0.00010 0.00004 0.00009 0.00002 0.00003 -0.00001 -0.00004 0.00005 0.00002 0.00005 0.00000 -0.00001 0.00005 0.00000 -0.00008 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00017 -0.00002 -0.00013 -0.00017 -0.00001 0.00001 0.00005 -0.00001 0.00014 0.00003 -0.00006 0.00002 -0.00007 0.00000 0.00002 0.00001 0.00000 0.00005 0.00000 -0.00007 -0.00005 0.00003 -0.00013 0.00022 -0.00003 -0.00003 -0.00006 0.00002 0.00005 0.00005 0.00005 -0.00011 -0.00004 0.00000 0.00003 0.00007 -0.00001 0.00007 -0.00006 -0.00019 0.00009 0.00011 0.00014 0.00010 -0.00011 0.00046 -0.00006 0.00052 -0.00022 0.00035 -0.00032 -0.00036 -0.00029 -0.00041 -0.00044 -0.00037 -0.00022 -0.00026 -0.00019 -0.00101 -0.00101 -0.00120 -0.00162 -0.00162 -0.00181 -0.00058 -0.00016 0.00004 0.00046 0.00002 0.00000 0.00001 0.00006 0.00004 0.00005 -0.00001 -0.00002 -0.00002 0.00007 0.00003 0.00002 0.00000 -0.00004 -0.00004 0.00021 0.00018 0.00017 0.00222 0.00218 0.00182 0.00177 2.67219 1.88086 2.38258 2.87234 2.94495 2.09099 2.09705 2.87161 2.59588 2.91637 2.09192 2.09322 2.94135 2.08333 2.09221 2.09060 2.09045 2.08834 2.08460 2.08964 2.08753 2.77795 2.07031 1.88901 1.96350 1.93221 1.90864 1.89545 1.88760 1.87377 2.02918 2.08400 2.16997 1.95514 1.89876 1.91301 1.92085 1.91407 1.85950 1.93967 1.93367 1.90462 1.88679 1.90200 1.89634 1.93928 1.93921 1.93960 1.87966 1.88218 1.88132 1.92280 1.94794 1.92193 1.89591 1.88689 1.88688 2.19185 2.09055 2.00077 2.10211 1.92296 2.25811 0.00068 3.13790 -1.37644 1.77426 2.78241 -0.35007 0.72133 -2.41115 3.08925 -1.06645 0.96047 -1.04885 1.07864 3.10555 0.97936 3.10686 -1.14942 -1.59566 2.58949 0.50228 1.53632 -0.56172 -2.64893 -3.11878 0.01631 0.03271 -3.11539 -1.06082 1.03166 3.12644 3.10757 -1.08314 1.01164 1.06736 -3.12335 -1.02856 -1.13207 0.97565 3.07140 0.99352 3.10124 -1.08619 3.05162 -1.12384 0.97191 3.08310 -0.06337 -0.05228 3.08443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000016 0.004194 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113928e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 24 10 4 5 11 12 6 9 7 13 14 8 15 16 17 18 19 20 21 22 10 23 1.414 0.9953 1.2608 1.52 1.5584 1.1065 1.1097 1.5196 1.3737 1.5433 1.107 1.1077 1.5565 1.1025 1.1072 1.1063 1.1062 1.1051 1.1031 1.1058 1.1047 1.4701 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 4 4 4 5 5 11 3 3 6 3 3 3 7 7 13 4 4 4 8 8 15 5 5 5 17 17 18 6 6 6 20 20 21 4 4 10 1 1 2 1 3 3 3 3 3 3 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 9 9 9 10 10 10 24 5 11 12 11 12 12 6 9 9 7 13 14 13 14 14 8 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 10 23 23 2 9 9 108.24 112.51 110.7079 109.3566 108.5984 108.152 107.3513 116.2617 119.4078 124.3286 112.0254 108.791 109.6062 110.0559 109.668 106.5389 111.1345 110.7954 109.13 108.103 108.9839 108.6393 111.114 111.1101 111.1338 107.6951 107.8384 107.7886 110.1655 111.6151 110.121 108.6277 108.1091 108.1061 125.5843 119.7753 114.6394 120.4528 110.1726 129.374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 24 24 5 5 11 11 12 12 4 4 4 11 11 11 12 12 12 3 3 3 9 9 9 3 3 6 6 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 4 4 23 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 2 9 6 9 6 9 6 9 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 10 23 10 23 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 1 2 1 0.0314 179.783 -78.858 101.6311 159.4239 -20.087 41.3422 -138.1687 177.0195 -61.0824 55.047 -60.0712 61.8268 177.9563 56.1263 178.0243 -65.8462 -91.3666 148.4246 28.8474 88.1175 -32.0914 -151.6685 -178.6593 0.9438 1.8718 -178.5251 -60.7812 59.1093 179.1313 178.0476 -62.0619 57.9601 61.1559 -178.9535 -58.9316 -64.8666 55.899 175.9771 56.9247 177.6903 -62.2316 174.8328 -64.4015 55.6766 176.5214 -3.7555 -3.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230925 0.000000 4.777121 4.542848 0.000000 3.614909 3.049680 1.506486 0.000000 5.406051 5.231391 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0.00011 0.01121 -0.00385 -0.00577 0.00707 -0.01936 -0.02675 0.05222 -0.05346 0.03432 -0.07596 -0.01404 0.02723 0.04075 0.00839 0.02696 0.02205 -0.00171 0.04071 0.04009 0.01759 0.07022 -0.05587 -0.01095 -0.00703 0.02707 0.00326 0.00010 0.00554 0.02418 -0.01454 0.18414 1.37858 0.00115 -0.03855 -0.04936 0.06999 0.05034 0.09179 0.12996 -0.20629 0.44263 0.06148 -0.28878 0.11741 -0.22043 -0.49432 -0.20778 -0.20671 0.44829 0.07287 -0.17395 -0.02130 -0.16676 -0.50594 -0.16762 -0.08490 0.17952 -0.14453 0.01807 0.18560 -0.00214 -0.23248 -0.00732 -0.48051 -0.12017 -0.30935 0.05467 0.07518 -0.08152 0.59791 -0.03133 0.01475 0.03190 0.00747 -0.10120 0.26052 -0.09651 0.14364 0.03260 0.04170 -0.14960 -0.45660 -1.19432 -0.58928 -0.02101 -0.97498 -0.94162 0.45124 -0.89970 -0.03839 0.30812 -0.24452 0.07756 -0.14526 -0.08140 -0.12449 -0.16548 0.05231 -0.13415 0.00143 0.06697 0.35199 -0.25494 0.46322 -0.43631 0.00100 -0.19589 0.33098 0.00041 0.05435 0.03103 0.02112 -0.01118 0.00542 -0.00001 -0.04977 -0.00663 0.00327 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 C 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85944 0.94906 0.88214 1.05299 1.16444 1.24716 0.27006 0.39127 0.49208 1.13243 0.85926 0.97091 0.83207 1.21181 1.15578 1.05021 0.36365 0.34385 0.31949 1.17425 0.81415 0.72369 0.69090 0.87086 0.91898 0.89472 0.08126 0.20861 0.15886 1.17452 0.81384 0.76807 0.37827 0.90263 0.89200 0.74044 -0.12005 -0.15499 0.03201 1.17430 0.81427 0.72759 0.59939 0.86238 0.90809 0.88606 0.06307 0.18821 0.14274 1.17421 0.81420 0.71880 0.70432 0.94666 0.85584 0.89291 0.20777 0.09547 0.15442 1.17422 0.81435 0.72663 0.67420 0.87735 0.92449 0.91910 0.13917 0.22923 0.21818 1.17423 0.81436 0.72837 0.66940 0.92694 0.88984 0.90021 0.22591 0.18132 0.18326 1.17428 0.81404 0.74457 0.55387 0.87821 0.92964 0.85245 0.10639 0.16679 0.27420 1.17458 0.81389 0.80864 0.19875 0.91622 0.78027 0.78203 0.13901 0.09105 0.13867 0.51124 0.27172 0.51210 0.28302 0.51338 0.26542 0.51393 0.27694 0.50085 0.22361 0.51186 0.28277 0.51472 0.26889 0.51437 0.26943 0.51421 0.25994 0.51245 0.25133 0.51618 0.27211 0.51363 0.25662 0.51031 0.22970 0.47408 0.15268 -2.0303 -0.0665 0.6197 2.1238 -58.6585 -60.5056 -63.5860 3.5011 1.9017 -0.9965 2.2582 0.4111 -2.6693 3.5011 1.9017 -0.9965 49.4973 -3.1037 11.0315 13.7385 23.7906 9.6127 2.9529 0.6862 -0.7411 -5.4037 -1699.2155 -732.1726 -186.0780 92.2735 56.4580 -15.9706 -5.2009 28.5027 -1.8348 -380.8423 -347.0065 -151.4607 -19.5817 -4.6404 -10.0899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322930 0.000000 4.838381 4.581127 0.000000 3.683914 3.073327 1.519968 0.000000 5.648727 5.398901 1.558382 2.559794 0.000000 4.469928 2.993601 2.581342 1.519565 3.309024 0.000000 6.985913 6.888175 2.571771 3.927313 1.543254 4.658458 0.000000 5.060354 3.438331 3.411849 2.537168 4.482078 1.556468 5.617486 0.000000 2.365246 2.470295 2.499545 1.373672 3.462582 2.559368 4.807133 3.382275 0.000000 1.414009 1.260758 3.898908 2.529520 4.764444 3.086904 6.192553 3.719401 1.470118 0.000000 4.746985 4.985049 1.106514 2.173500 2.180102 3.499175 2.801728 4.162929 2.619705 4.083159 0.000000 5.654480 5.128244 1.109734 2.158693 2.176605 2.713892 2.764336 3.126250 3.310694 4.612542 1.785580 0.000000 5.208904 5.265159 2.182975 2.807352 1.106996 3.742951 2.186047 5.074316 3.312545 4.519297 2.510684 3.087055 0.000000 6.011194 5.357804 2.194086 2.773398 1.107694 2.991514 2.181586 4.252372 3.854429 4.964777 3.096432 2.545501 1.774979 0.000000 4.164168 2.347221 3.462431 2.171177 3.989647 1.102451 5.446475 2.168954 2.753307 2.776909 4.317518 3.768606 4.187439 3.573906 0.000000 5.430551 4.001133 2.642375 2.153525 2.940607 1.107191 4.157420 2.183954 3.395603 4.079929 3.718758 2.597472 3.551909 2.323953 1.794859 0.000000 7.590781 7.270596 2.842214 4.237073 2.198996 4.740864 1.106308 5.460426 5.296303 6.678906 3.184760 2.579262 3.111341 2.543966 5.646617 4.131271 0.000000 6.969813 7.204352 2.828843 4.258733 2.198889 5.251298 1.106232 6.124422 4.913223 6.353952 2.606257 3.110725 2.555234 3.108439 6.058874 4.933837 1.786516 0.000000 7.667953 7.566699 3.536776 4.749593 2.198352 5.374745 1.105125 6.459634 5.590216 6.905497 3.809702 3.787853 2.528864 2.529388 6.046253 4.758650 1.787252 1.786625 0.000000 4.473051 2.883509 3.928413 2.829829 5.148692 2.196208 6.347947 1.103142 3.228511 3.239969 4.477447 3.803850 5.594607 5.055263 2.486217 3.099006 6.285496 6.727588 7.231721 0.000000 5.629061 4.328863 3.183812 2.782184 4.380551 2.216620 5.270141 1.105796 3.744896 4.376770 3.834013 2.591876 5.131587 4.287640 3.102744 2.573678 4.955157 5.701210 6.197845 1.794154 0.000000 5.901928 3.997379 4.321623 3.491421 5.197373 2.196789 6.295838 1.104683 4.366525 4.533224 5.165891 3.941851 5.830956 4.765300 2.520955 2.494392 6.045542 6.920977 7.053112 1.787403 1.789518 0.000000 2.437926 3.363611 2.690145 2.140555 3.591568 3.544525 4.734985 4.314605 1.095573 2.168981 2.360649 3.603209 3.284024 4.246421 3.824536 4.266171 5.336124 4.600696 5.522232 4.140639 4.491387 5.351388 0.000000 0.995287 2.368754 5.721803 4.459078 6.513489 5.015954 7.898802 5.508418 3.223457 1.967488 5.701364 6.493610 6.070858 6.780005 4.537996 6.006471 8.487734 7.931022 8.555449 4.817452 6.186581 6.235494 3.422689 0.000000 1.8841710 0.6670608 0.5311117 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 3916 NPrTT= 19558 LenC2= 3709 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.70D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.787656551496 -462.817040512924 -0.029383961428 -462.999054945278 -0.182014432354 -462.196042088005 0.803012857273 -462.995265540776 -0.799223452771 -463.088067710276 -0.092802169500 -463.089471601164 -0.001403890889 -463.089602855557 -0.000131254393 -463.089640930688 -0.000038075131 -463.089644015819 -0.000003085131 -463.089625490785 0.000018525034 -463.089625573372 -0.000000082588 -463.089625546885 0.000000026488 -463.089625609603 -0.000000062719 -463.089625612625 -0.000000003021 -463.089625612718 -0.000000000093 -463.089625612724 -0.000000000006 -463.089625612723 0.000000000001 -463.089625613 18 4.612507887840e+02 -2.142224318330e+03 6.870009616528e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98767984e-01 -2.61493719e-02 2.43810076e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003037857 0.028685645 0.016610719 0.029634231 -0.052262550 -0.041403169 -0.000347571 -0.001501999 0.010601961 -0.011105098 -0.012531236 -0.001968640 -0.000714107 0.002999693 -0.005213559 0.010294673 0.001947810 -0.021986369 -0.006020543 0.002200312 -0.002097275 0.003666968 -0.008301195 0.003692216 0.005238853 0.015149598 0.005598537 -0.016346135 0.033897473 0.023979102 -0.000169933 0.002446335 -0.002564360 0.000040904 0.000276974 -0.003222385 0.000469015 -0.001348232 0.001145642 0.000330448 -0.000625713 0.000189193 -0.006645965 -0.000909239 0.007544195 -0.003203668 -0.000162695 0.003631229 -0.001795264 -0.006355620 0.000926589 0.000795693 0.003173385 0.005625282 -0.003564394 0.002730618 -0.003892937 0.003083156 0.002069899 0.002119078 -0.005555798 -0.001232012 0.004319430 0.000525201 -0.004308068 -0.002833485 -0.000598901 -0.001733165 0.001530608 -0.001049622 -0.004306017 -0.002331600 0.052262550 0.011950773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -463.098304148888 -463.098334887908 -0.000030739019 -463.098334876290 0.000000011618 -463.098335027595 -0.000000151305 -463.098335087228 -0.000000059634 -463.098335100765 -0.000000013537 -463.098335101343 -0.000000000577 -463.098335101393 -0.000000000050 -463.098335101391 0.000000000002 -463.098335101 9 4.607414128017e+02 -2.128190865452e+03 6.802973610151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 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 -18.798424 -18.754150 -10.027749 -9.936023 -9.909802 -9.907024 -9.904294 -9.898214 -9.890016 -9.886494 -1.001584 -0.920642 -0.761097 -0.705751 -0.677845 -0.638179 -0.583729 -0.555183 -0.534446 -0.472895 -0.447583 -0.426031 -0.405754 -0.397854 -0.388855 -0.377339 -0.373771 -0.361738 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5.190913 57.410115 57.405446 57.406459 57.401981 57.391991 57.370686 57.389390 57.397601 105.854553 105.841725 4.607414128017D+02 PT835.700S 2018-04-17T03:39:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.440953 -0.239465 -0.536293 0.573258 -0.366123 -0.564608 -0.696907 -0.693855 -0.494438 0.156886 0.217041 0.204873 0.221195 0.209132 0.275537 0.205378 0.216387 0.216196 0.225848 0.236221 0.211711 0.229753 0.259989 0.373237 0.00000 -9.90702 -9.90429 -9.89821 -9.89002 -9.88649 -1.00158 -0.92064 -0.76110 -0.70575 -0.67784 -0.63818 -0.58373 -0.55518 -0.53445 -0.47290 -0.44758 -0.42603 -0.40575 -0.39785 -0.38885 -0.37734 -0.37377 -0.36174 -0.34341 -0.33300 -0.32667 -0.31780 -0.30649 -0.30203 -0.29113 -0.28899 -0.26395 -0.23048 -0.22124 -0.08231 0.03046 0.05027 0.08038 0.08302 0.09666 0.11108 0.12584 0.12858 0.13713 0.14360 0.15629 0.16469 0.16858 0.17448 0.17671 0.18687 0.19162 0.19637 0.19928 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-0.04598 -0.01051 0.00158 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 C 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 H 1S 2S 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 C 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 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13239 0.85935 0.95424 0.89738 1.04264 1.14935 1.24545 0.26459 0.39417 0.49743 1.13253 0.85918 0.97440 0.85714 1.22054 1.11994 1.03608 0.38885 0.33426 0.34490 1.17428 0.81416 0.72411 0.69523 0.86331 0.92211 0.88612 0.08171 0.22117 0.15851 1.17458 0.81387 0.76883 0.39658 0.90324 0.86230 0.74179 -0.10638 -0.13572 0.01547 1.17432 0.81429 0.72698 0.60541 0.85039 0.91744 0.87623 0.05939 0.19861 0.13615 1.17424 0.81420 0.72125 0.70211 0.94026 0.84813 0.89310 0.17285 0.09831 0.16133 1.17426 0.81438 0.72545 0.68327 0.86922 0.91868 0.91346 0.13987 0.22521 0.21698 1.17427 0.81437 0.72705 0.68617 0.92343 0.87694 0.89530 0.22739 0.17728 0.18740 1.17433 0.81407 0.74595 0.56644 0.87233 0.91399 0.85050 0.09062 0.17534 0.27322 1.17468 0.81391 0.80723 0.24690 0.90045 0.77234 0.75824 0.14064 0.07655 0.15124 0.51331 0.26886 0.51036 0.28729 0.51354 0.26698 0.51460 0.28088 0.50727 0.23218 0.51441 0.28797 0.51062 0.27793 0.51059 0.27613 0.51060 0.26643 0.50945 0.24277 0.51151 0.28153 0.51090 0.26616 0.51065 0.23557 0.47499 0.15211 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.436979 -0.267823 -0.540716 0.565445 -0.359205 -0.525787 -0.680784 -0.689612 -0.476767 0.157813 0.217830 0.202352 0.219479 0.204522 0.260558 0.197620 0.211450 0.213278 0.222974 0.247775 0.206955 0.222940 0.253781 0.372900 0.00000 -8.82732929e-01 1.43533358e-02 1.79823199e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2437 0.0365 0.4571 2.2901 -58.7684 -61.5982 -63.1803 3.6814 1.4083 -0.7678 2.4139 -0.4159 -1.9980 3.6814 1.4083 -0.7678 45.8074 -3.7941 4.8051 8.7356 25.0326 6.2840 3.2350 1.3783 -1.5403 -5.4265 -1799.4659 -708.9604 -184.1466 100.8682 32.2462 -19.3199 -20.1794 0.6779 -19.7563 -408.8027 -362.9055 -144.6843 -26.5936 -13.0559 -8.1208 0 -463.0983351 5.501E-9 3.113E-5 1.7947019,-0.3092067,-1.4854952,2.7370627,1.0470694,-0.5708283 C01 [X(C8H14O2)] -0.8827329 0.0143533 0.1798232 @ 0.000023723 0.000012750 0.000012206 0.000063060 -0.000016439 -0.000036609 0.000005013 -0.000026915 0.000067082 -0.000018692 -0.000013433 -0.000036267 0.000010339 0.000001719 -0.000051809 -0.000039207 0.000005246 -0.000025585 -0.000029137 -0.000001494 0.000012751 0.000015698 -0.000024315 0.000019230 0.000082196 0.000020779 -0.000024225 -0.000178393 0.000015628 0.000068735 0.000004404 0.000004208 -0.000008358 0.000000140 0.000017218 -0.000007851 0.000000799 -0.000001064 -0.000000253 -0.000000300 -0.000001370 0.000007420 0.000010608 0.000001912 0.000008725 0.000015500 -0.000006941 0.000032162 0.000007336 0.000012345 -0.000005957 0.000003527 -0.000008410 -0.000017366 0.000013225 -0.000008067 0.000004884 -0.000014481 -0.000004630 0.000002033 0.000006976 0.000012126 -0.000001011 0.000001787 0.000013553 0.000011418 0.000006909 0.000004071 -0.000020034 0.000008972 -0.000008481 -0.000011322 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000294849 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9032.inp" -scrdir="/scratch/" chk=000294849-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 000294849 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000068 0.133418 0.035110 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.032880e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.0537648826 128 296 128 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322930 0.000000 4.838381 4.581128 0.000000 3.683914 3.073328 1.519968 0.000000 5.648727 5.398902 1.558383 2.559794 0.000000 4.469928 2.993601 2.581342 1.519565 3.309024 0.000000 6.985913 6.888175 2.571771 3.927313 1.543253 4.658458 0.000000 5.060354 3.438332 3.411849 2.537167 4.482078 1.556467 5.617485 0.000000 2.365246 2.470295 2.499545 1.373672 3.462582 2.559368 4.807133 3.382274 0.000000 1.414009 1.260758 3.898907 2.529520 4.764444 3.086903 6.192552 3.719401 1.470118 0.000000 4.746985 4.985050 1.106514 2.173500 2.180103 3.499175 2.801727 4.162928 2.619705 4.083159 0.000000 5.654479 5.128244 1.109734 2.158692 2.176605 2.713892 2.764336 3.126250 3.310694 4.612541 1.785580 0.000000 5.208904 5.265160 2.182975 2.807352 1.106996 3.742951 2.186046 5.074316 3.312546 4.519297 2.510684 3.087055 0.000000 6.011193 5.357804 2.194086 2.773398 1.107694 2.991514 2.181586 4.252371 3.854429 4.964777 3.096432 2.545501 1.774979 0.000000 4.164168 2.347221 3.462431 2.171177 3.989647 1.102451 5.446475 2.168954 2.753307 2.776908 4.317518 3.768606 4.187438 3.573906 0.000000 5.430551 4.001133 2.642374 2.153525 2.940608 1.107192 4.157420 2.183953 3.395603 4.079929 3.718757 2.597472 3.551909 2.323953 1.794859 0.000000 7.590781 7.270597 2.842214 4.237074 2.198996 4.740865 1.106308 5.460427 5.296303 6.678906 3.184759 2.579262 3.111342 2.543966 5.646618 4.131271 0.000000 6.969813 7.204353 2.828844 4.258733 2.198890 5.251299 1.106233 6.124422 4.913224 6.353952 2.606257 3.110726 2.555234 3.108440 6.058875 4.933838 1.786516 0.000000 7.667952 7.566699 3.536776 4.749593 2.198352 5.374745 1.105125 6.459633 5.590216 6.905496 3.809701 3.787853 2.528863 2.529388 6.046252 4.758649 1.787253 1.786625 0.000000 4.473051 2.883509 3.928413 2.829828 5.148692 2.196207 6.347947 1.103142 3.228510 3.239968 4.477447 3.803850 5.594607 5.055263 2.486217 3.099006 6.285496 6.727588 7.231721 0.000000 5.629061 4.328864 3.183812 2.782183 4.380551 2.216620 5.270140 1.105796 3.744895 4.376770 3.834012 2.591875 5.131587 4.287640 3.102744 2.573677 4.955157 5.701211 6.197845 1.794154 0.000000 5.901927 3.997380 4.321623 3.491420 5.197372 2.196788 6.295837 1.104683 4.366524 4.533223 5.165890 3.941850 5.830956 4.765299 2.520955 2.494391 6.045542 6.920977 7.053112 1.787403 1.789518 0.000000 2.437925 3.363611 2.690145 2.140555 3.591568 3.544525 4.734984 4.314605 1.095573 2.168981 2.360649 3.603209 3.284024 4.246421 3.824536 4.266171 5.336124 4.600696 5.522231 4.140639 4.491387 5.351388 0.000000 0.995288 2.368753 5.721803 4.459078 6.513489 5.015953 7.898802 5.508417 3.223457 1.967489 5.701365 6.493610 6.070858 6.780005 4.537996 6.006471 8.487735 7.931022 8.555449 4.817452 6.186581 6.235494 3.422690 0.000000 C8H14O2 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 0 128.08440000000002 AuxInfo=1/0/N:7,8,5,6,3,9,4,10,1,2/CRV:6.3,7.3,8.3,10.1/rA:24OO1CC3CCCCC3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s4;s1s2s9;s3;s3;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8841713 0.6670608 0.5311117 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= 3916 NPrTT= 19558 LenC2= 3709 LenP2D= 12901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.70D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -462.803882150265 -462.794782930169 0.009099220096 -462.968362927940 -0.173579997771 -462.352808707135 0.615554220805 -463.044287614022 -0.691478906887 -463.096132311044 -0.051844697021 -463.098111694272 -0.001979383228 -463.098271222963 -0.000159528691 -463.098297234547 -0.000026011584 -463.098341125190 -0.000043890643 -463.098340716053 0.000000409137 -463.098341269504 -0.000000553451 -463.098341292146 -0.000000022642 -463.098341302704 -0.000000010558 -463.098341304194 -0.000000001490 -463.098341304233 -0.000000000039 -463.098341304226 0.000000000008 -463.098341304 17 4.607413454091e+02 -2.128190639726e+03 6.802971881299e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35165222. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.63D-15 1.33D-09 XBig12= 1.97D+02 1.11D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.63D-15 1.33D-09 XBig12= 6.70D+01 2.03D+00. 72 vectors produced by pass 2 Test12= 4.63D-15 1.33D-09 XBig12= 1.80D-01 5.29D-02. 72 vectors produced by pass 3 Test12= 4.63D-15 1.33D-09 XBig12= 5.89D-05 8.10D-04. 32 vectors produced by pass 4 Test12= 4.63D-15 1.33D-09 XBig12= 3.38D-09 5.53D-06. 4 vectors produced by pass 5 Test12= 4.63D-15 1.33D-09 XBig12= 6.45D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 324 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.584 -9.081 97.456 2.277 5.168 68.727 202.385 -25.783 174.016 7.818 21.171 114.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.700S 2018-04-17T03:42:33.000+02:00 -18.79843 -18.75416 -10.02776 -9.93603 -9.90982 -9.90703 -9.90429 -9.89821 -9.89002 -9.88649 -1.00159 -0.92065 -0.76110 -0.70575 -0.67784 -0.63818 -0.58373 -0.55518 -0.53445 -0.47290 -0.44759 -0.42603 -0.40576 -0.39785 -0.38886 -0.37734 -0.37377 -0.36174 -0.34341 -0.33300 -0.32667 -0.31781 -0.30649 -0.30203 -0.29113 -0.28899 -0.26396 -0.23048 -0.22125 -0.08231 0.03047 0.05027 0.08038 0.08302 0.09666 0.11108 0.12584 0.12859 0.13713 0.14360 0.15628 0.16469 0.16857 0.17448 0.17671 0.18687 0.19162 0.19638 0.19928 0.21944 0.23656 0.24191 0.24515 0.26086 0.26546 0.27169 0.27254 0.30569 0.31292 0.32139 0.33488 0.33987 0.35088 0.38721 0.39330 0.40503 0.40977 0.41849 0.43821 0.44785 0.45900 0.50145 0.50613 0.53974 0.55823 0.57333 0.59323 0.61663 0.66808 0.70237 0.71416 0.76313 0.78387 0.78554 0.86175 0.88970 0.90750 0.92141 0.94469 0.97526 0.98766 1.00716 1.02384 1.05642 1.08365 1.09837 1.10782 1.11838 1.13001 1.14583 1.16627 1.19046 1.21703 1.29526 1.36358 1.45329 1.58673 1.73014 22.34639 22.49059 22.55105 22.58883 22.63041 22.64588 22.67479 22.72780 41.46576 41.55198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C H H H H H H H H H H H H H H -0.436974 -0.267788 -0.540693 0.565402 -0.359133 -0.525780 -0.680777 -0.689655 -0.476723 0.157784 0.217827 0.202339 0.219473 0.204491 0.260558 0.197609 0.211445 0.213272 0.222969 0.247784 0.206960 0.222940 0.253769 0.372902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.064072 -0.267788 -0.120527 0.565402 0.064831 -0.067613 -0.033092 -0.011971 -0.222954 0.157784 0.00000 -8.81886476e-01 -6.88526037e-02 -1.71232695e-01 1.27583956e+02 -9.08054108e+00 9.74561453e+01 2.27725409e+00 5.16782975e+00 6.87273882e+01 -9.9355 -0.0003 0.0004 0.0006 7.1149 12.1219 47.0393 55.2481 67.8914 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4193 55.0933 67.8526 71.9499 113.4591 192.7050 219.6577 223.0301 228.7120 261.3995 285.2610 349.3447 388.5832 496.4480 587.1698 619.7669 672.7105 710.7020 745.8888 778.4154 810.5822 864.4406 869.3404 902.2188 938.2347 979.8136 1031.2922 1045.5261 1052.7110 1064.6195 1090.2304 1116.9301 1188.8718 1222.2469 1245.3028 1271.0541 1283.6211 1295.8375 1302.5699 1331.9312 1372.3989 1389.3574 1392.1795 1462.0208 1469.4748 1474.5745 1475.1080 1476.8513 1484.2345 1487.7014 1629.8054 1644.7968 2968.6623 2974.5271 2983.5733 2986.9224 2994.4353 3024.7456 3047.3397 3067.2931 3074.4659 3076.3255 3084.4822 3098.9363 3144.3706 3521.7342 2.8166 3.3582 7.5040 1.7903 2.9243 1.8808 1.4163 3.1160 1.2230 3.1681 3.1135 2.6291 3.4317 3.0938 1.2715 3.3905 3.8279 3.6074 1.1128 1.9219 1.5050 1.4361 1.8465 1.4957 3.7115 2.4258 1.9493 2.5105 1.9421 1.7154 2.0541 1.4932 1.8330 1.3589 1.4336 1.2975 1.1343 1.7858 1.3143 1.4304 1.4217 1.2121 1.4095 1.0925 1.0854 1.0485 1.0612 1.0481 1.0762 1.0882 7.1314 6.9174 1.0593 1.0366 1.0355 1.0599 1.0629 1.0983 1.1024 1.0979 1.1019 1.0992 1.0992 1.1016 1.0908 1.0640 0.0036 0.0060 0.0204 0.0055 0.0222 0.0412 0.0403 0.0913 0.0377 0.1275 0.1493 0.1890 0.3053 0.4492 0.2583 0.7673 1.0206 1.0735 0.3648 0.6861 0.5826 0.6323 0.8222 0.7173 1.9249 1.3721 1.2215 1.6169 1.2681 1.1455 1.4385 1.0976 1.5264 1.1961 1.3098 1.2350 1.1011 1.7668 1.3138 1.4951 1.5776 1.3785 1.6096 1.3759 1.3809 1.3433 1.3605 1.3469 1.3968 1.4190 11.1608 11.0259 5.5006 5.4035 5.4311 5.5714 5.6155 5.9205 6.0314 6.0857 6.1364 6.1291 6.1613 6.2331 6.3545 7.7749 0.1369 0.0952 1.6586 0.0965 0.4285 0.5449 0.2018 0.9124 0.0463 0.7798 0.3264 7.0860 3.8268 23.7235 112.6635 35.3586 16.8816 19.3527 4.5569 4.2226 24.5009 15.4377 6.3498 6.3549 40.6167 39.9681 2.4679 185.6462 182.7084 2.8578 18.6302 14.2891 11.0456 0.7566 3.0135 5.6895 0.7549 22.4015 5.7681 5.5668 19.7465 7.1801 32.9739 8.8031 11.5945 1.5453 4.8604 11.9998 12.2108 28.2865 226.2097 185.9425 10.1345 45.0781 31.9059 37.0301 34.3228 2.7955 12.8490 6.0263 84.1515 43.4565 27.5950 31.3339 6.3709 39.4722 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.04 0.11 -0.09 -0.09 0.04 0.07 -0.04 -0.06 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.03 -0.06 -0.01 -0.02 -0.04 -0.02 0.04 0.28 -0.11 0.01 -0.02 0.00 -0.01 -0.03 0.05 -0.01 -0.03 -0.11 0.05 -0.03 -0.08 -0.06 -0.04 0.05 0.09 -0.05 0.07 -0.02 -0.22 -0.06 0.15 -0.12 0.11 -0.24 -0.04 -0.05 -0.03 -0.03 -0.08 0.09 -0.04 0.03 0.06 0.36 -0.23 0.25 0.47 -0.09 -0.16 0.27 -0.09 -0.03 0.01 -0.01 -0.01 0.04 0.15 -0.08 0.14 0.08 -0.08 0.02 0.03 0.02 0.03 -0.14 0.02 0.02 -0.11 0.04 -0.08 0.08 0.01 -0.03 -0.10 0.03 -0.09 0.24 -0.04 -0.14 -0.08 0.01 0.06 -0.07 0.03 0.07 0.01 0.00 0.05 -0.25 0.12 0.10 -0.19 -0.14 -0.23 0.06 0.11 -0.02 0.14 -0.05 0.01 -0.05 -0.01 -0.02 -0.15 0.08 0.07 0.27 -0.14 -0.16 0.19 0.01 -0.18 0.40 -0.05 -0.15 -0.02 -0.04 -0.19 -0.12 0.04 -0.18 -0.07 0.00 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