Gaussian 09 GINC-KIMIK2074 CBGUSER 000290115 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13497.inp" -scrdir="/scratch/" chk=000290115.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 22 12 23 11 12 6 7 10 8 11 13 9 12 14 9 15 16 17 18 19 20 21 1.3755 0.9943 1.3751 0.9957 1.2069 1.208 1.4881 1.5035 1.4841 1.5447 1.5311 1.1224 1.5435 1.5259 1.1233 1.5377 1.1077 1.1025 1.1048 1.1075 1.1082 1.1035 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 7 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 15 7 7 7 8 8 17 5 5 5 19 19 20 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 7 10 10 8 11 13 11 13 13 9 12 14 12 14 14 9 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 7 7 113.1083 112.3365 107.7974 115.6327 113.3234 104.7795 114.5244 107.7689 108.8403 112.1895 108.7727 106.791 104.516 113.1868 115.2345 110.2559 106.8869 105.2017 109.6372 112.6714 110.646 112.3761 106.3607 106.0262 110.2085 111.9619 111.2001 111.0788 106.4432 108.1766 115.0173 109.1984 108.3295 107.0425 108.7869 119.8866 109.0001 131.1132 119.5298 112.5645 127.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 22 22 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 11 11 11 13 13 13 5 5 8 8 13 13 5 5 5 12 12 12 14 14 14 5 5 9 9 14 14 6 6 6 15 15 15 16 16 16 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 3 6 4 7 8 11 13 8 11 13 9 12 14 9 12 14 19 20 21 19 20 21 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 17 18 7 17 18 7 17 18 -0.6233 179.2909 -3.0681 178.8953 -29.9314 89.2429 -149.582 -157.9008 -38.7264 82.4487 18.3352 140.891 -103.1753 147.6204 -89.8238 26.1099 -175.1173 63.6516 -58.9517 59.7088 -61.5223 175.8743 29.787 -89.2187 152.5408 -93.1426 147.8517 29.6112 146.4329 27.4272 -90.8133 151.4297 -28.669 -91.7017 88.1995 30.8084 -149.2903 0.745 -119.6966 122.0306 -114.827 124.7313 6.4585 124.0936 3.6519 -114.6209 -112.372 69.7923 4.4946 -173.3411 127.3868 -50.4489 -18.5858 101.2098 -140.4381 99.7433 -140.4611 -22.109 -141.5292 -21.7336 96.6185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 15070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.41D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00355 0.00388 0.00579 0.00604 0.01016 0.02016 0.02024 0.02648 0.02954 0.03619 0.04115 0.04472 0.04818 0.04911 0.05286 0.05522 0.05775 0.06450 0.06653 0.06706 0.06895 0.06962 0.07241 0.07374 0.10031 0.12314 0.13896 0.15734 0.15971 0.16002 0.16010 0.16409 0.17683 0.18599 0.19839 0.23020 0.24690 0.25060 0.25750 0.26253 0.27336 0.27795 0.29225 0.29372 0.31025 0.31329 0.31930 0.32532 0.32782 0.32928 0.33157 0.33236 0.33363 0.33476 0.33922 0.34572 0.47880 0.48583 0.49367 0.49978 0.88248 1.01192 RFO step: Lambda=-2.25937633D-06. 1 2 3 0.00115447 0.00000167 0.00000000 0.00000131 0.00000078 0.00000078 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 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.65099 1.88310 2.64831 1.88170 2.36624 2.36649 2.77456 2.82327 2.77671 2.93950 2.91199 2.08626 2.93183 2.89472 2.09539 2.93067 2.08436 2.08320 2.08462 2.07978 2.08548 2.10444 2.08835 1.91226 1.90129 1.93050 2.09126 2.05499 1.79031 1.97944 1.94759 1.91391 1.95197 1.88096 1.83364 1.85172 1.94650 2.02406 1.94333 1.86376 1.79251 1.88986 1.97164 1.92606 1.97791 1.90238 1.81988 1.89579 1.96530 1.92603 1.95563 1.89966 1.90669 1.97178 1.91220 1.89235 1.88148 1.89716 2.13134 1.94284 2.20898 2.12575 1.97682 2.17933 -0.02420 3.10914 -0.04378 3.04582 -0.51074 1.55187 -2.60306 -2.99037 -0.92776 1.20050 0.14504 2.29774 -1.96248 2.63995 -1.49054 0.53243 -2.94000 1.23534 -0.88253 0.90925 -1.19859 2.96672 0.66555 -1.37199 2.80248 -1.44280 2.80285 0.69413 2.75482 0.71728 -1.39145 2.61519 -0.53511 -1.67839 1.45450 0.45021 -2.70008 0.28496 -1.76881 2.40904 -1.75306 2.47636 0.37103 2.39456 0.34079 -1.76454 -1.58833 1.49941 0.43957 -2.75587 2.61663 -0.57881 -0.58332 1.44952 -2.71379 1.42820 -2.82215 -0.70228 -2.71601 -0.68317 1.43670 0.00033 -0.00004 0.00029 -0.00003 -0.00006 -0.00007 -0.00018 -0.00026 -0.00006 -0.00008 -0.00008 0.00008 0.00005 0.00022 0.00009 0.00005 -0.00009 0.00007 0.00002 -0.00013 -0.00004 -0.00004 0.00003 -0.00016 -0.00016 0.00007 -0.00004 -0.00002 0.00008 0.00003 0.00002 -0.00014 -0.00003 0.00004 -0.00006 0.00013 -0.00004 0.00006 0.00000 -0.00009 -0.00015 0.00001 0.00004 0.00012 0.00002 -0.00004 0.00003 0.00008 -0.00004 -0.00001 -0.00004 -0.00001 0.00003 0.00006 -0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00012 0.00005 0.00006 -0.00009 0.00011 0.00005 -0.00002 -0.00002 -0.00012 -0.00003 -0.00003 -0.00013 -0.00005 -0.00008 0.00002 -0.00002 -0.00007 0.00003 -0.00002 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00006 -0.00003 0.00000 -0.00007 -0.00005 0.00007 0.00000 0.00002 -0.00009 0.00012 -0.00006 0.00016 -0.00016 0.00006 0.00011 0.00007 0.00005 -0.00004 -0.00008 -0.00010 0.00003 -0.00001 -0.00002 0.00002 -0.00007 0.00006 -0.00002 0.00004 -0.00005 -0.00005 0.00006 0.00000 -0.00006 0.00004 -0.00001 -0.00001 0.00009 0.00004 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00005 0.00005 0.00006 0.00006 0.00002 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00001 -0.00006 0.00005 -0.00004 0.00000 0.00006 0.00002 -0.00003 0.00004 -0.00007 0.00003 0.00001 -0.00005 -0.00007 0.00006 -0.00002 0.00005 0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00023 0.00020 0.00016 -0.00031 0.00036 0.00041 0.00037 0.00017 0.00022 0.00019 -0.00048 -0.00056 -0.00051 -0.00028 -0.00036 -0.00031 0.00007 0.00009 0.00007 -0.00015 -0.00013 -0.00015 -0.00008 0.00000 -0.00001 -0.00012 -0.00004 -0.00005 -0.00011 -0.00002 -0.00004 -0.00014 0.00030 -0.00011 0.00033 -0.00011 0.00033 0.00041 0.00049 0.00047 0.00051 0.00060 0.00057 0.00046 0.00055 0.00052 0.00083 0.00034 0.00076 0.00027 0.00078 0.00029 -0.00022 -0.00034 -0.00028 -0.00027 -0.00039 -0.00034 -0.00029 -0.00041 -0.00036 0.00083 0.00001 0.00067 0.00003 0.00008 0.00007 -0.00095 -0.00101 -0.00013 -0.00005 -0.00029 0.00019 -0.00005 0.00098 0.00018 0.00035 -0.00037 0.00029 0.00009 -0.00032 -0.00018 -0.00013 0.00008 -0.00100 -0.00097 0.00040 0.00044 0.00105 0.00049 -0.00017 0.00110 -0.00118 -0.00032 0.00003 -0.00033 0.00148 -0.00073 0.00009 0.00046 -0.00094 -0.00088 0.00080 -0.00083 0.00179 -0.00077 -0.00001 0.00030 0.00155 -0.00083 0.00014 -0.00094 -0.00012 0.00022 0.00013 -0.00046 0.00042 -0.00001 -0.00030 -0.00031 0.00031 0.00003 -0.00079 0.00020 0.00052 -0.00172 0.00225 0.00144 0.00010 0.00029 -0.00091 -0.00016 -0.00272 -0.00392 -0.00317 -0.00077 -0.00009 -0.00072 0.00192 0.00261 0.00197 0.00225 0.00147 0.00209 -0.00072 -0.00149 -0.00087 -0.00018 -0.00212 -0.00213 0.00031 -0.00163 -0.00164 0.00125 -0.00068 -0.00069 -0.00087 0.00332 -0.00111 0.00308 -0.00219 0.00200 0.00081 -0.00022 -0.00060 -0.00084 -0.00187 -0.00225 -0.00002 -0.00106 -0.00144 0.00001 -0.00142 0.00065 -0.00078 0.00057 -0.00086 -0.00026 0.00178 0.00108 0.00096 0.00300 0.00230 0.00174 0.00378 0.00308 0.00081 0.00001 0.00066 0.00003 0.00007 0.00006 -0.00093 -0.00100 -0.00014 -0.00002 -0.00026 0.00019 -0.00008 0.00095 0.00018 0.00033 -0.00036 0.00029 0.00009 -0.00031 -0.00017 -0.00013 0.00008 -0.00095 -0.00092 0.00046 0.00049 0.00106 0.00049 -0.00015 0.00108 -0.00115 -0.00032 0.00000 -0.00034 0.00141 -0.00068 0.00005 0.00047 -0.00088 -0.00086 0.00077 -0.00080 0.00172 -0.00074 0.00000 0.00025 0.00148 -0.00077 0.00012 -0.00090 -0.00009 0.00022 0.00013 -0.00042 0.00040 -0.00003 -0.00030 -0.00033 0.00032 0.00003 -0.00078 0.00016 0.00052 -0.00195 0.00245 0.00160 -0.00021 0.00065 -0.00049 0.00022 -0.00255 -0.00369 -0.00298 -0.00125 -0.00065 -0.00123 0.00164 0.00224 0.00166 0.00232 0.00157 0.00217 -0.00086 -0.00162 -0.00101 -0.00026 -0.00211 -0.00214 0.00019 -0.00166 -0.00169 0.00115 -0.00071 -0.00073 -0.00102 0.00362 -0.00123 0.00341 -0.00230 0.00234 0.00122 0.00027 -0.00014 -0.00033 -0.00128 -0.00168 0.00044 -0.00051 -0.00092 0.00084 -0.00108 0.00141 -0.00051 0.00136 -0.00056 -0.00048 0.00144 0.00079 0.00069 0.00261 0.00196 0.00145 0.00337 0.00272 2.65180 1.88311 2.64897 1.88173 2.36631 2.36655 2.77363 2.82227 2.77657 2.93948 2.91173 2.08644 2.93176 2.89568 2.09557 2.93100 2.08400 2.08348 2.08471 2.07948 2.08530 2.10431 2.08843 1.91131 1.90037 1.93096 2.09176 2.05605 1.79080 1.97929 1.94866 1.91276 1.95165 1.88096 1.83330 1.85313 1.94582 2.02411 1.94380 1.86287 1.79164 1.89063 1.97084 1.92777 1.97717 1.90238 1.82014 1.89727 1.96453 1.92614 1.95473 1.89956 1.90692 1.97191 1.91178 1.89275 1.88145 1.89686 2.13101 1.94316 2.20901 2.12497 1.97699 2.17985 -0.02615 3.11158 -0.04218 3.04562 -0.51009 1.55137 -2.60284 -2.99292 -0.93145 1.19752 0.14379 2.29709 -1.96371 2.64159 -1.48829 0.53410 -2.93768 1.23691 -0.88036 0.90839 -1.20021 2.96571 0.66529 -1.37410 2.80034 -1.44261 2.80119 0.69244 2.75596 0.71657 -1.39218 2.61417 -0.53149 -1.67962 1.45791 0.44791 -2.69775 0.28618 -1.76854 2.40891 -1.75338 2.47508 0.36935 2.39500 0.34028 -1.76546 -1.58749 1.49833 0.44098 -2.75638 2.61799 -0.57938 -0.58379 1.45096 -2.71300 1.42889 -2.81955 -0.70032 -2.71456 -0.67980 1.43942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000083 0.003956 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.820565e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 22 12 23 11 12 6 7 10 8 11 13 9 12 14 9 15 16 17 18 19 20 21 1.4028 0.9965 1.4014 0.9958 1.2522 1.2523 1.4682 1.494 1.4694 1.5555 1.541 1.104 1.5515 1.5318 1.1088 1.5508 1.103 1.1024 1.1031 1.1006 1.1036 1.1136 1.1051 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 11 12 6 6 7 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 15 7 7 7 8 8 17 5 5 5 19 19 20 1 1 3 2 2 4 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 22 23 7 10 10 8 11 13 11 13 13 9 12 14 12 14 14 9 15 16 15 16 16 8 17 18 17 18 18 19 20 21 20 21 21 3 6 6 4 7 7 109.5644 108.9358 110.6098 119.8206 117.7423 102.5773 113.4134 111.5885 109.6587 111.8397 107.7711 105.0597 106.0955 111.5264 115.97 111.3449 106.7853 102.7031 108.2807 112.9667 110.3548 113.3258 108.9984 104.2717 108.6208 112.6036 110.3532 112.0491 108.8422 109.2454 112.9749 109.5611 108.4235 107.8009 108.6991 122.1166 111.3165 126.565 121.7965 113.2635 124.8662 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 22 23 23 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 5 5 5 11 11 11 13 13 13 5 5 8 8 13 13 5 5 5 12 12 12 14 14 14 5 5 9 9 14 14 6 6 6 15 15 15 16 16 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 12 12 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 3 6 4 7 8 11 13 8 11 13 9 12 14 9 12 14 19 20 21 19 20 21 9 15 16 9 15 16 9 15 16 1 3 1 3 1 3 8 17 18 8 17 18 8 17 18 2 4 2 4 2 4 7 17 18 7 17 18 7 17 -1.3867 178.1404 -2.5087 174.5128 -29.2635 88.9154 -149.1443 -171.3355 -53.1566 68.7837 8.3101 131.6507 -112.4417 151.258 -85.4015 30.5062 -168.4495 70.78 -50.565 52.0962 -68.6743 169.9807 38.1333 -78.609 160.57 -82.6662 160.5915 39.7705 157.8394 41.0971 -79.7239 149.8391 -30.6596 -96.1649 83.3365 25.7952 -154.7034 16.3269 -101.3454 138.028 -100.4427 141.8849 21.2584 137.1981 19.5258 -101.1007 -91.0044 85.9101 25.1855 -157.9 149.922 -33.1635 -33.4217 83.0512 -155.4889 81.8296 -161.6976 -40.2376 -155.6157 -39.1428 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.494749 0.000000 2.236755 5.773501 0.000000 6.634463 2.233252 5.519552 0.000000 3.655063 3.323352 3.026045 3.010207 0.000000 2.368074 4.186459 2.496199 4.413383 1.488063 0.000000 4.519736 2.414457 3.415172 2.459831 1.503466 2.417102 0.000000 3.175065 3.678901 3.294351 4.650435 2.402727 1.544678 2.461199 0.000000 4.288516 2.716553 3.565519 3.749932 2.446120 2.448746 1.543487 1.537735 0.000000 4.006457 4.399309 3.033278 3.296336 1.484131 2.515503 2.495981 3.754447 3.725387 0.000000 1.375535 5.415195 1.206881 5.408295 2.539701 1.531115 3.257229 2.501573 3.240786 2.910558 0.000000 5.873874 1.375080 4.883686 1.207967 2.395606 3.594012 1.525925 3.558041 2.592103 3.185206 4.670675 0.000000 2.433724 4.742585 3.291174 4.960319 2.119810 1.122419 3.327980 2.226084 3.387880 2.944648 2.170310 4.242014 0.000000 4.812996 3.176358 3.203495 2.736262 2.202781 3.082775 1.123339 3.255208 2.201094 2.610399 3.451616 2.141540 4.088356 0.000000 3.847631 3.568620 4.322099 4.845008 2.896847 2.182425 3.055961 1.107672 2.189227 4.332491 3.400418 3.757676 2.392332 4.032643 0.000000 2.930137 4.630203 3.316881 5.675098 3.349901 2.216852 3.360030 1.102518 2.207031 4.558527 2.577439 4.565318 2.806092 3.952814 1.769317 0.000000 4.414369 3.546018 3.381098 4.428333 3.192541 3.060438 2.186559 2.194069 1.104800 4.240240 3.361009 3.353340 4.103451 2.315063 3.033289 2.388456 0.000000 5.250091 2.188851 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0.94121 0.94586 0.99440 1.00845 1.01470 1.03130 1.09091 1.09602 1.14034 1.15475 1.16714 1.19961 1.21729 1.26851 1.33711 1.45801 1.53978 1.58888 1.60235 1.70949 1.75495 22.36071 22.42834 22.53661 22.58094 22.61444 22.63801 22.68100 31.53267 41.45078 41.45656 41.54578 41.55351 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 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85943 0.95005 0.87388 0.99090 1.25925 1.21770 0.19241 0.50934 0.42698 1.13231 0.85945 0.95082 0.86900 1.05915 1.18797 1.22133 0.28214 0.39836 0.46403 1.13245 0.85922 0.97375 0.82769 1.30603 1.02753 1.08056 0.44509 0.35512 0.19986 1.13245 0.85922 0.97320 0.83088 1.21382 1.12553 1.07419 0.35468 0.27335 0.37820 1.15948 0.83077 0.83722 0.77013 0.96750 0.90727 1.11150 0.21542 0.06102 0.28352 1.17438 0.81402 0.73593 0.58893 0.81508 0.86590 0.91470 0.02213 0.06423 0.16914 1.17436 0.81405 0.73476 0.59850 0.83272 0.87268 0.89536 0.03956 0.02935 0.14377 1.17428 0.81420 0.72713 0.63517 0.89776 0.85694 0.91195 0.17878 0.10971 0.18956 1.17424 0.81423 0.72247 0.64490 0.90778 0.87010 0.90292 0.15818 0.13413 0.14769 1.17425 0.81433 0.73181 0.71824 0.96068 0.79465 0.93734 0.23294 0.09494 0.20936 1.17464 0.81384 0.81487 0.23497 0.86260 0.72560 0.86481 0.09473 0.17302 0.09768 1.17464 0.81383 0.81739 0.19823 0.90838 0.80821 0.73196 0.10816 0.08897 0.16453 0.50527 0.21684 0.50722 0.23499 0.51228 0.23582 0.51384 0.24435 0.51445 0.25765 0.50667 0.21661 0.50793 0.22846 0.51073 0.24646 0.51406 0.26155 0.47194 0.15620 0.47058 0.15138 -1.1870 2.0104 0.8337 2.4791 -61.7850 -70.4897 -73.7519 5.9324 1.0051 -1.2750 6.8905 -1.8142 -5.0764 5.9324 1.0051 -1.2750 -18.9047 3.8009 5.2470 -12.2444 26.5383 11.8402 16.0274 4.5915 1.5735 3.6634 -1309.4988 -587.4566 -249.0239 101.6820 116.9072 3.5671 -36.3056 7.4923 -34.9266 -431.4278 -372.8933 -140.3850 -21.9534 9.8770 0.2997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308389 0.000000 2.324570 5.617476 0.000000 6.798305 2.319840 5.559667 0.000000 3.675300 3.167105 2.955398 3.160953 0.000000 2.431907 3.918571 2.498286 4.511064 1.468235 0.000000 4.581717 2.450759 3.326881 2.471426 1.494010 2.435580 0.000000 3.300223 3.341418 3.273020 4.608669 2.360084 1.555516 2.449169 0.000000 4.253209 2.827824 3.283866 3.771577 2.417352 2.426045 1.551460 1.550842 0.000000 4.121679 4.239670 3.243360 3.440778 1.469374 2.541742 2.536708 3.767808 3.743585 0.000000 1.402841 5.233596 1.252161 5.528302 2.515617 1.540960 3.267084 2.531198 3.109039 3.060397 0.000000 5.909748 1.401424 4.831736 1.252293 2.418160 3.560177 1.531822 3.418994 2.614364 3.213156 4.672012 0.000000 2.457858 4.404385 3.303529 5.102476 2.137132 1.103999 3.351953 2.217238 3.396170 2.918649 2.152171 4.216561 0.000000 4.938105 3.307069 3.197699 2.636429 2.162704 3.143262 1.108832 3.326655 2.211076 2.669311 3.541166 2.134716 4.126769 0.000000 4.070789 2.888610 4.299948 4.558908 2.737033 2.170850 2.873419 1.102997 2.193559 4.158340 3.453339 3.363700 2.423978 3.916777 0.000000 3.086268 4.309700 3.421860 5.667653 3.337933 2.230037 3.416721 1.102380 2.230298 4.655475 2.672487 4.465188 2.729798 4.154562 1.795414 0.000000 4.120932 3.852541 2.792596 4.468826 3.003381 2.859260 2.171839 2.193640 1.103133 4.118240 2.968597 3.447123 3.917787 2.334077 3.089327 2.468223 0.000000 5.240163 2.508758 4.349412 3.870814 3.297793 3.387908 2.220553 2.213111 1.100574 4.639858 4.175621 2.705215 4.242051 2.856255 2.451720 2.748010 1.792310 0.000000 5.215674 4.067871 4.187102 2.753018 2.108544 3.446622 2.744997 4.456076 4.196126 1.103586 4.109594 2.920394 3.814068 2.767899 4.698715 5.442249 4.661266 4.927327 0.000000 4.003644 5.021129 2.695413 4.061006 2.162549 2.958527 2.927624 4.198791 4.017235 1.113621 2.906750 3.875895 3.492379 2.676743 4.814485 4.941018 4.093894 4.995337 1.798571 0.000000 4.014898 4.869279 3.723176 4.262485 2.113685 2.761199 3.459764 4.173110 4.504151 1.105106 3.281835 4.034898 2.709856 3.740998 4.445439 4.988396 4.930246 5.411220 1.784611 1.802918 0.000000 0.996492 7.130781 2.405433 7.490343 4.431441 3.303280 5.230941 4.102760 4.877584 4.728963 1.974131 6.642866 3.434340 5.419708 4.961409 3.779100 4.540514 5.873636 5.823761 4.394386 4.662942 0.000000 7.208053 0.995755 6.536273 2.387940 3.938856 4.791802 3.306543 4.294433 3.815711 4.829509 6.149122 1.964994 5.171716 4.056844 3.733467 5.258092 4.819592 3.426830 4.469202 5.673850 5.399675 8.051299 0.000000 1.8518378 0.6029131 0.5319961 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 15067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.19D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.919956859128 -628.015288625771 -0.095331766644 -628.096129108116 -0.080840482345 -627.495726877102 0.600402231014 -628.158621214534 -0.662894337432 -628.212641146187 -0.054019931653 -628.218359156243 -0.005718010056 -628.218466501099 -0.000107344856 -628.218472600356 -0.000006099256 -628.218505149335 -0.000032548979 -628.218505293726 -0.000000144391 -628.218505321644 -0.000000027918 -628.218505413034 -0.000000091390 -628.218505429309 -0.000000016275 -628.218505429557 -0.000000000248 -628.218505429582 -0.000000000025 -628.218505429582 0.000000000000 -628.218505430 17 6.258986590064e+02 -2.986761780322e+03 9.752996891970e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67013323e-01 7.90955360e-01 3.28020121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020644648 0.006063591 0.024880080 0.007218619 0.027163892 0.013212271 0.009024580 -0.015122976 -0.070719889 0.025377588 -0.064967636 -0.011167945 -0.010978787 0.003871777 -0.015016079 0.003298023 -0.009922123 0.010993943 0.005175142 -0.002579554 -0.003003866 -0.000102742 0.007280911 0.012053285 0.004359735 0.009785866 -0.007330106 0.012271998 -0.008221166 0.008847281 0.000253673 0.010473014 0.051942993 -0.019662815 0.043667127 -0.002334259 -0.001894071 0.005174923 -0.011595828 -0.001159840 -0.000940616 0.007552221 -0.000292874 -0.002961948 -0.001741200 -0.001341336 -0.001023830 0.000113378 -0.001326931 -0.002785464 0.000062177 -0.003655130 -0.004505587 -0.001025542 -0.002581009 0.001531779 0.000749020 -0.001985110 0.003218981 -0.003235916 -0.001613844 -0.000767703 0.001662311 0.002925976 -0.000308248 -0.003347664 -0.002666196 -0.004125011 -0.001550668 0.070719889 0.016646775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.233982205786 -628.234137040047 -0.000154834260 -628.234129334553 0.000007705494 -628.234138878796 -0.000009544243 -628.234146898452 -0.000008019656 -628.234146516011 0.000000382441 -628.234147054155 -0.000000538144 -628.234147073398 -0.000000019243 -628.234147099738 -0.000000026340 -628.234147100079 -0.000000000341 -628.234147100093 -0.000000000014 -628.234147100101 -0.000000000008 -628.234147100 12 6.254282117806e+02 -2.980614802700e+03 9.725079294748e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 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 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 -18.818465 -18.812028 -18.775009 -18.766872 -14.005824 -10.039449 -10.034555 -9.955287 -9.949648 -9.913544 -9.912279 -9.905831 -1.022991 -1.016862 -0.943748 -0.936043 -0.864961 -0.726090 -0.708067 -0.630529 -0.604481 -0.576418 -0.542586 -0.517346 -0.472056 -0.456243 -0.431959 -0.424025 -0.417584 -0.409228 -0.401476 -0.381031 -0.370458 -0.366208 -0.350761 -0.346658 -0.335274 -0.331324 -0.317248 -0.312208 -0.305547 -0.283590 -0.276228 -0.242474 -0.233770 -0.174154 -0.063805 -0.052273 0.029163 0.034767 0.083419 0.087828 0.096567 0.103291 0.118623 0.124919 0.132423 0.138294 0.148673 0.151916 0.166191 0.171436 0.180731 0.195864 0.202726 0.207884 0.215347 0.227987 0.242606 0.257695 0.262984 0.279971 0.288141 0.307130 0.316841 0.341371 0.344156 0.363524 0.380435 0.393999 0.399636 0.412542 0.416516 0.430603 0.444654 0.450703 0.456436 0.470484 0.490103 0.497247 0.532876 0.534147 0.574705 0.606973 0.619079 0.643312 0.664555 0.694572 0.732779 0.753232 0.761562 0.786437 0.793492 0.811264 0.824243 0.854201 0.871702 0.895427 0.934705 0.940406 0.957650 0.977322 1.011000 1.020005 1.034307 1.081912 1.112291 1.121673 1.148199 1.163297 1.210415 1.222424 1.275740 1.326399 1.409896 1.535008 1.602992 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2.674224 2.411442 2.331455 2.545795 2.578776 2.518977 2.765568 2.433593 2.770758 2.790480 2.685530 2.951987 2.864500 2.762020 2.913265 2.976136 2.778011 2.760765 2.827037 2.868793 2.862842 2.927232 2.770621 2.848402 2.639772 2.743385 2.802989 2.824452 2.731185 2.924995 3.059394 2.927798 4.022619 4.790113 4.751724 5.188162 5.224385 57.410780 57.403347 57.396965 57.399223 57.405224 57.392476 57.371413 80.072277 105.854406 105.853861 105.841694 105.840287 6.254282117806D+02 PT1120.500S 2018-04-12T16:43:49.000+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 O O O O N C C C C C C C H H H H H H H H H H H -0.412243 -0.424558 -0.207294 -0.215525 -0.143838 -0.164431 -0.135114 -0.495472 -0.476638 -0.668533 0.143243 0.185684 0.277887 0.257787 0.251901 0.241813 0.227891 0.276720 0.263613 0.242815 0.224387 0.371861 0.378043 0.00000 -10.03945 -10.03455 -9.95529 -9.94965 -9.91354 -9.91228 -9.90583 -1.02299 -1.01686 -0.94375 -0.93604 -0.86496 -0.72609 -0.70807 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5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85935 0.95517 0.88816 0.98958 1.26023 1.19160 0.20605 0.51381 0.41578 1.13237 0.85938 0.95471 0.88407 1.09542 1.19327 1.15596 0.31369 0.43137 0.39323 1.13254 0.85914 0.97703 0.85062 1.30461 1.01884 1.05154 0.45646 0.37518 0.20889 1.13254 0.85914 0.97722 0.85122 1.18129 1.06395 1.12855 0.34484 0.30325 0.40078 1.15928 0.83106 0.81903 0.72934 0.99137 0.91281 1.13622 0.23014 0.05074 0.28554 1.17437 0.81407 0.73662 0.58706 0.81706 0.86756 0.91469 0.01039 0.06875 0.17384 1.17436 0.81408 0.73607 0.59479 0.82471 0.87280 0.90147 0.01969 0.04300 0.14638 1.17430 0.81417 0.72753 0.64701 0.90154 0.85483 0.90036 0.20177 0.11675 0.14773 1.17427 0.81423 0.72392 0.65194 0.90931 0.86951 0.89178 0.19059 0.13925 0.12063 1.17425 0.81438 0.73265 0.70954 0.95994 0.78690 0.94375 0.22548 0.08418 0.21387 1.17476 0.81384 0.81648 0.26232 0.84748 0.69962 0.85608 0.09304 0.18624 0.08356 1.17475 0.81384 0.81760 0.23856 0.89401 0.77058 0.73898 0.10965 0.11304 0.14192 0.51330 0.20801 0.51282 0.22068 0.51149 0.22382 0.51327 0.24930 0.51326 0.23939 0.51167 0.23841 0.51030 0.23505 0.50869 0.26131 0.51243 0.26536 0.47271 0.15358 0.47314 0.14884 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 O O O O N C C C C C C C H H H H H H H H H H H -0.412106 -0.413474 -0.234840 -0.242791 -0.145515 -0.164396 -0.127353 -0.486003 -0.485431 -0.644927 0.166571 0.187071 0.278696 0.266497 0.264698 0.237432 0.247357 0.249918 0.254653 0.229995 0.222205 0.373716 0.378025 0.00000 -5.41058780e-01 6.08860425e-01 6.11763522e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3752 1.5476 1.5549 2.5892 -64.7755 -69.3300 -74.0879 5.0823 3.5024 -2.1016 4.6223 0.0678 -4.6901 5.0823 3.5024 -2.1016 -33.9303 -4.9379 11.3536 -9.1176 23.8930 20.8386 17.7755 1.2876 2.4722 -0.8401 -1384.2818 -563.6440 -289.7211 95.9590 156.1354 13.7604 -37.4664 10.7873 -34.3011 -415.2338 -371.4411 -144.3251 -25.1377 8.0904 10.3799 0 -628.2341471 9.853E-9 2.01E-4 3.4365939,0.0503808,-3.4869746,3.7785789,2.6039759,-1.5624518 C01 [X(C7H11N1O4)] -0.5410588 0.6088604 0.6117635 @ -0.000326223 -0.000098637 0.000298101 0.000091866 0.000203402 0.000313597 0.000013717 -0.000209720 0.000085373 -0.000017147 0.000025185 0.000135509 -0.000142288 0.000286676 -0.000367729 0.000318437 -0.000499515 -0.000097290 -0.000205740 -0.000107472 0.000597153 0.000171128 0.000056842 0.000241305 -0.000167146 -0.000148995 -0.000310828 0.000081798 0.000074052 -0.000023404 0.000300201 0.000656091 -0.000325181 0.000231041 -0.000171924 -0.000525464 -0.000078662 0.000029766 0.000073379 0.000040118 -0.000059362 -0.000078958 -0.000159425 0.000004748 0.000003154 -0.000068438 0.000022012 -0.000024552 -0.000005372 0.000147404 0.000007576 -0.000078223 -0.000108529 0.000052364 -0.000041981 0.000001357 0.000000666 0.000012707 -0.000030898 0.000044447 -0.000026537 0.000002656 0.000015321 0.000080148 -0.000025061 -0.000040026 -0.000023978 -0.000050080 -0.000074511 162.07919999999996 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000290115 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14072.inp" -scrdir="/scratch/" chk=000290115-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000666 0.000198 0.030418 0.006580 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.367044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 754.4444908439 142 332 142 46 46 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 23 23 23 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 0 162.07919999999996 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308389 0.000000 2.324570 5.617477 0.000000 6.798304 2.319840 5.559668 0.000000 3.675300 3.167105 2.955399 3.160952 0.000000 2.431907 3.918571 2.498287 4.511064 1.468235 0.000000 4.581717 2.450759 3.326881 2.471426 1.494009 2.435580 0.000000 3.300223 3.341419 3.273020 4.608669 2.360084 1.555516 2.449169 0.000000 4.253209 2.827824 3.283867 3.771577 2.417352 2.426045 1.551460 1.550843 0.000000 4.121679 4.239670 3.243360 3.440778 1.469374 2.541742 2.536707 3.767807 3.743585 0.000000 1.402841 5.233596 1.252161 5.528302 2.515617 1.540959 3.267084 2.531197 3.109039 3.060397 0.000000 5.909748 1.401425 4.831737 1.252293 2.418160 3.560177 1.531822 3.418994 2.614364 3.213156 4.672012 0.000000 2.457857 4.404385 3.303529 5.102476 2.137132 1.103998 3.351953 2.217237 3.396170 2.918649 2.152171 4.216561 0.000000 4.938105 3.307069 3.197699 2.636428 2.162704 3.143263 1.108832 3.326655 2.211076 2.669310 3.541166 2.134716 4.126769 0.000000 4.070789 2.888609 4.299949 4.558908 2.737033 2.170851 2.873420 1.102997 2.193560 4.158340 3.453340 3.363701 2.423979 3.916778 0.000000 3.086268 4.309699 3.421860 5.667652 3.337932 2.230037 3.416721 1.102379 2.230298 4.655474 2.672487 4.465187 2.729797 4.154562 1.795414 0.000000 4.120932 3.852541 2.792596 4.468825 3.003381 2.859261 2.171839 2.193640 1.103133 4.118239 2.968597 3.447122 3.917787 2.334077 3.089327 2.468223 0.000000 5.240163 2.508758 4.349412 3.870814 3.297793 3.387908 2.220553 2.213111 1.100574 4.639858 4.175620 2.705215 4.242051 2.856255 2.451720 2.748010 1.792309 0.000000 5.215674 4.067871 4.187103 2.753018 2.108545 3.446622 2.744997 4.456076 4.196126 1.103587 4.109594 2.920394 3.814068 2.767899 4.698716 5.442249 4.661266 4.927327 0.000000 4.003644 5.021130 2.695414 4.061006 2.162550 2.958527 2.927624 4.198791 4.017235 1.113621 2.906750 3.875896 3.492379 2.676743 4.814486 4.941018 4.093894 4.995338 1.798572 0.000000 4.014898 4.869280 3.723177 4.262485 2.113686 2.761198 3.459764 4.173110 4.504151 1.105107 3.281835 4.034898 2.709856 3.740998 4.445440 4.988396 4.930246 5.411221 1.784612 1.802918 0.000000 0.996492 7.130780 2.405433 7.490342 4.431441 3.303279 5.230941 4.102759 4.877584 4.728963 1.974131 6.642865 3.434339 5.419708 4.961409 3.779100 4.540513 5.873636 5.823761 4.394385 4.662942 0.000000 7.208053 0.995754 6.536274 2.387940 3.938855 4.791802 3.306543 4.294433 3.815711 4.829509 6.149122 1.964994 5.171716 4.056843 3.733466 5.258091 4.819592 3.426830 4.469202 5.673851 5.399676 8.051298 0.000000 C7H11NO4 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 0 162.07919999999996 AuxInfo=1/0/N:10,8,9,6,7,11,12,5,1,3,2,4/E:(2,3)(4,5)(6,7)(9,11)(10,12)/CRV:6.3,7.3,10.1,12.1/rA:23OOO1O1NCCCCCC3C3HHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s5;s1s3s6;s2s4s7;s6;s7;s8;s8;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8518377 0.6029130 0.5319961 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= 4465 NPrTT= 22863 LenC2= 4250 LenP2D= 15067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.19D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.930944792486 -628.019046441382 -0.088101648896 -628.068445494102 -0.049399052720 -627.561739423239 0.506706070863 -628.195724522565 -0.633985099326 -628.219953902197 -0.024229379632 -628.233943276580 -0.013989374383 -628.234127043861 -0.000183767281 -628.234135276791 -0.000008232930 -628.234136693623 -0.000001416832 -628.234190400664 -0.000053707041 -628.234190372370 0.000000028294 -628.234190546953 -0.000000174582 -628.234190615663 -0.000000068711 -628.234190632587 -0.000000016924 -628.234190632984 -0.000000000397 -628.234190633002 -0.000000000018 -628.234190633019 -0.000000000017 -628.234190633020 -0.000000000001 -628.234190633 19 6.254279460830e+02 -2.980614366192e+03 9.725077386322e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015659. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.13D-15 1.39D-09 XBig12= 1.23D+02 4.39D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 4.80D+01 2.28D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 8.99D-02 6.30D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 5.81D-05 6.79D-04. 44 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 5.90D-09 6.22D-06. 5 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 6.30D-13 7.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 325 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.538 1.826 87.109 1.331 4.632 76.286 168.138 12.757 153.247 9.638 23.075 147.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT818.800S 2018-04-12T16:47:21.000+02:00 -18.81846 -18.81203 -18.77501 -18.76688 -14.00585 -10.03944 -10.03456 -9.95529 -9.94965 -9.91355 -9.91229 -9.90583 -1.02299 -1.01687 -0.94374 -0.93605 -0.86497 -0.72609 -0.70807 -0.63053 -0.60448 -0.57642 -0.54259 -0.51735 -0.47206 -0.45625 -0.43196 -0.42403 -0.41759 -0.40923 -0.40147 -0.38103 -0.37046 -0.36621 -0.35076 -0.34666 -0.33527 -0.33133 -0.31725 -0.31221 -0.30555 -0.28359 -0.27623 -0.24247 -0.23377 -0.17417 -0.06380 -0.05227 0.02917 0.03476 0.08342 0.08782 0.09657 0.10329 0.11863 0.12492 0.13243 0.13829 0.14868 0.15191 0.16619 0.17143 0.18072 0.19587 0.20272 0.20788 0.21536 0.22797 0.24261 0.25770 0.26299 0.27997 0.28814 0.30712 0.31685 0.34136 0.34415 0.36353 0.38043 0.39400 0.39960 0.41253 0.41650 0.43060 0.44466 0.45068 0.45643 0.47047 0.49011 0.49723 0.53287 0.53414 0.57470 0.60696 0.61907 0.64332 0.66456 0.69459 0.73278 0.75323 0.76157 0.78644 0.79351 0.81128 0.82426 0.85420 0.87169 0.89542 0.93470 0.94039 0.95764 0.97731 1.01100 1.02002 1.03430 1.08192 1.11228 1.12167 1.14819 1.16328 1.21041 1.22242 1.27573 1.32639 1.40990 1.53502 1.60301 1.61847 1.70334 1.75119 22.35073 22.41353 22.53896 22.57143 22.60577 22.63268 22.66396 31.52765 41.44565 41.45355 41.53720 41.54661 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 O O O O N C C C C C C C H H H H H H H H H H H -0.412110 -0.413449 -0.234880 -0.242817 -0.145500 -0.164507 -0.127257 -0.486072 -0.485458 -0.645065 0.166667 0.187105 0.278686 0.266460 0.264734 0.237443 0.247365 0.249933 0.254674 0.230051 0.222250 0.373719 0.378027 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.038391 -0.035422 -0.234880 -0.242817 -0.145500 0.114179 0.139204 0.016106 0.011840 0.061910 0.166667 0.187105 0.00000 -5.60593738e-01 -7.26777429e-01 -4.41730781e-01 1.12538159e+02 1.82565012e+00 8.71092724e+01 1.33112794e+00 4.63157180e+00 7.62861852e+01 -9.0625 -0.0011 -0.0009 -0.0005 11.2053 15.3747 43.6331 48.1892 52.9987 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 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 43.5950 48.1436 52.8810 108.1536 145.2610 155.8452 206.4150 234.7224 279.4402 302.1855 317.0585 392.9850 432.7473 530.8250 542.1358 579.0338 609.5648 618.6038 659.8067 701.8035 712.8886 771.9810 802.5720 869.1938 889.4403 925.4689 965.6944 1018.8353 1028.9757 1057.5375 1073.3708 1095.2606 1119.5408 1149.6627 1170.8245 1206.4574 1216.1559 1241.0946 1266.0618 1294.8357 1306.7100 1317.1293 1320.5681 1324.2338 1345.0873 1437.9695 1458.9912 1467.2138 1472.1152 1494.0769 1646.0448 1649.6831 2918.9957 2978.7424 3028.3936 3032.9499 3036.1461 3042.6923 3084.0192 3097.3008 3112.0700 3497.2652 3507.7885 9.6573 6.1261 6.5611 5.1175 3.0375 5.8244 1.1214 2.7767 2.4812 4.2852 3.8816 4.7893 4.5840 2.7502 3.1131 1.7350 1.3722 3.2026 2.3183 3.5465 4.5156 3.7494 4.4095 2.3924 3.2232 2.6980 2.2169 1.9511 2.6421 1.8231 2.3297 1.6327 1.4284 1.6558 1.2160 1.8234 2.5706 1.5643 1.7835 1.3608 2.6192 1.3050 1.8080 1.4156 1.5555 1.1572 1.0849 1.0970 1.0477 1.0528 8.1228 8.5427 1.0481 1.0846 1.0655 1.0841 1.0646 1.0793 1.1005 1.1034 1.1050 1.0641 1.0639 0.0108 0.0084 0.0108 0.0353 0.0378 0.0833 0.0282 0.0901 0.1142 0.2306 0.2299 0.4358 0.5058 0.4566 0.5391 0.3427 0.3004 0.7221 0.5946 1.0292 1.3521 1.3165 1.6734 1.0649 1.5023 1.3615 1.2181 1.1933 1.6482 1.2013 1.5814 1.1540 1.0548 1.2895 0.9821 1.5637 2.2401 1.4196 1.6843 1.3443 2.6349 1.3339 1.8577 1.4626 1.6581 1.4098 1.3607 1.3914 1.3378 1.3847 12.9670 13.6977 5.2614 5.6699 5.7576 5.8756 5.7822 5.8874 6.1670 6.2365 6.3052 7.6678 7.7130 0.5332 0.1900 1.7334 1.0411 3.9121 3.0000 0.6865 4.7019 3.3108 3.3176 0.8788 4.2135 9.3570 56.5618 29.7900 98.6044 51.1345 39.4193 65.3622 71.5211 8.8406 9.3838 16.8206 28.7102 21.7272 1.6932 45.1549 90.3475 343.8583 4.6880 9.4271 78.8633 16.3482 4.4434 2.5653 8.8710 40.3923 15.6071 1.5664 4.5323 24.0458 6.4457 18.2970 5.0900 19.0540 8.9362 8.9542 13.0433 20.9694 15.4134 78.5320 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