Gaussian 09 GINC-KIMIK2063 CBGUSER 000265820 EM64L-G09RevD.01 4-Mar-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 216.1545999999999 0 1 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17152.inp" -scrdir="/scratch/" chk=000265820.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 000265820 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 6 8 10 8 9 8 16 9 7 9 11 12 13 18 14 19 15 20 16 21 17 22 17 23 24 25 1.181 1.4036 1.478 1.3995 1.3442 1.405 1.389 1.32 1.4483 1.4623 1.4087 1.4035 1.4035 1.3661 1.0948 1.3972 1.0898 1.3972 1.0898 1.4483 1.0894 1.3989 1.0897 1.3989 1.0897 1.1009 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 8 8 1 2 2 7 6 6 11 2 2 3 3 3 5 2 2 13 7 7 14 7 7 15 10 10 16 11 11 17 12 12 17 4 4 13 14 14 15 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 10 10 9 16 9 7 9 9 11 12 12 3 4 4 5 6 6 13 18 18 14 19 19 15 20 20 16 21 21 17 22 22 17 23 23 13 24 24 15 25 25 107.0663 131.9913 120.9424 106.7645 118.0592 120.2719 123.4781 105.1818 131.3401 119.812 119.8094 120.3757 109.1064 119.3138 131.5798 126.0964 111.881 122.0226 117.3461 118.0084 124.6455 119.5851 120.077 120.3328 119.5849 120.0776 120.3323 120.1406 121.1168 118.7426 120.1691 119.8283 120.0012 120.169 119.8283 120.0012 124.198 116.9056 118.8964 120.1146 119.9419 119.9422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 8 8 10 10 6 6 10 10 6 6 8 8 9 9 8 8 16 16 8 8 1 1 2 2 9 9 2 2 7 7 6 6 12 12 6 6 11 11 2 2 18 18 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 22 12 12 23 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 8 8 16 16 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 9 7 9 3 4 3 4 13 18 13 18 2 4 5 6 2 3 13 24 3 6 11 12 11 12 3 5 3 5 14 19 14 19 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 4 24 4 24 15 25 15 25 14 25 14 25 -179.9979 -0.004 0.0143 -179.9917 0.0058 -179.9939 179.9951 -0.0045 179.99 -0.0127 0.0037 -179.999 -0.0049 179.9946 -179.9839 0.0024 0.0057 -179.9938 -0.0066 -179.9932 -0.0778 179.9372 -90.3275 90.2831 89.6803 -89.7091 0.0012 179.9881 179.9944 -0.0186 -179.8071 -0.6337 -0.4212 178.7522 179.8068 0.6329 0.4209 -178.753 -0.0042 179.9972 179.9987 0.0002 0.1072 179.675 -179.0641 0.5037 -0.1065 -179.6748 179.0652 -0.5031 0.006 179.9924 -179.9954 -0.009 0.2052 179.7772 -179.3619 0.2101 -0.2055 -179.7775 179.3621 -0.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6397 LenP2D= 21835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.06D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01052 0.01262 0.01307 0.01481 0.01552 0.01604 0.01709 0.01776 0.01778 0.01876 0.01898 0.01992 0.02058 0.02081 0.02094 0.02104 0.02106 0.02111 0.02115 0.02131 0.02199 0.02328 0.15589 0.15836 0.15996 0.15997 0.15999 0.16000 0.16002 0.16009 0.18692 0.22000 0.22002 0.22221 0.23335 0.23568 0.24439 0.24981 0.24997 0.25197 0.25758 0.27134 0.30581 0.32149 0.33586 0.34277 0.34841 0.34849 0.34853 0.34857 0.34880 0.34941 0.36818 0.37970 0.41533 0.41675 0.41918 0.42272 0.43588 0.44201 0.45244 0.45440 0.45835 0.45865 0.48100 0.50503 0.57592 0.59178 0.72385 RFO step: Lambda=-3.01909786D-06. 1 2 3 0.00174021 0.00000209 0.00000000 0.00000185 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.42476 2.62848 2.78718 2.62206 2.54231 2.63585 2.58218 2.54130 2.72597 2.80071 2.69211 2.68301 2.68302 2.61943 2.06532 2.66841 2.07044 2.66841 2.07045 2.72606 2.06309 2.67238 2.06963 2.67238 2.06963 2.06931 2.07002 1.87460 2.30381 2.10478 1.83426 2.05193 2.01362 2.15307 1.81411 2.31601 2.09983 2.09980 2.08347 1.92313 2.10587 2.25418 2.22823 1.97868 2.07628 2.05449 2.05104 2.17765 2.09843 2.08700 2.09756 2.09843 2.08702 2.09754 2.08568 2.09483 2.10268 2.09728 2.08952 2.09634 2.09728 2.08953 2.09634 2.16362 2.02737 2.09219 2.09147 2.09584 2.09584 3.14146 -0.00026 0.00003 3.14150 0.00011 -3.14150 3.14156 -0.00005 3.14141 -0.00009 0.00000 -3.14150 0.00010 -3.14148 3.14151 -0.00028 0.00001 3.14158 0.00008 3.14149 0.00004 -3.14134 -1.56507 1.56158 1.57668 -1.57986 0.00034 -3.14143 -3.14139 0.00003 3.12769 -0.03476 0.00091 3.12164 -3.12771 0.03480 -0.00092 -3.12160 0.00008 -3.14151 3.14158 -0.00001 -0.00233 3.12996 -3.12294 0.00935 0.00235 -3.12992 3.12291 -0.00937 -0.00013 -3.14153 3.14146 0.00006 0.00374 3.13606 -3.12850 0.00381 -0.00376 -3.13607 3.12848 -0.00383 -0.00032 -0.00026 0.00024 0.00004 -0.00045 0.00025 0.00006 -0.00030 -0.00057 0.00007 0.00020 0.00002 0.00002 -0.00012 -0.00001 0.00004 0.00000 0.00004 0.00001 0.00019 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00003 0.00005 0.00071 0.00010 0.00004 -0.00014 -0.00001 0.00000 0.00001 0.00009 -0.00011 0.00002 0.00008 -0.00014 0.00006 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00006 0.00002 -0.00008 0.00001 0.00000 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 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00050 -0.00006 0.00019 0.00011 0.00006 0.00000 0.00004 -0.00002 -0.00126 -0.00020 0.00024 -0.00008 -0.00008 -0.00012 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00008 0.00002 -0.00009 -0.00003 -0.00009 -0.00003 0.00002 -0.00004 0.00006 0.00004 -0.00011 0.00018 0.00005 -0.00009 -0.00006 0.00004 0.00002 -0.00004 -0.00004 0.00010 -0.00014 -0.00001 0.00016 0.00041 -0.00014 -0.00028 0.00000 0.00022 -0.00022 -0.00007 0.00005 0.00002 -0.00007 0.00005 0.00002 0.00014 -0.00009 -0.00005 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00007 -0.00006 0.00014 0.00003 -0.00001 -0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 -0.00012 -0.00004 -0.00070 0.00051 -0.00067 0.00054 0.00008 0.00001 0.00005 -0.00001 0.00082 0.00085 -0.00038 -0.00034 -0.00082 -0.00085 0.00038 0.00035 0.00001 0.00002 0.00000 0.00000 0.00017 0.00016 0.00014 0.00012 -0.00017 -0.00016 -0.00014 -0.00012 -0.00003 0.00001 -0.00003 0.00001 0.00004 0.00015 0.00005 0.00016 -0.00004 -0.00015 -0.00005 -0.00016 -0.00047 -0.00059 0.00071 0.00014 -0.00091 0.00065 0.00017 -0.00058 -0.00163 0.00016 0.00053 0.00000 0.00002 -0.00028 -0.00002 0.00007 0.00000 0.00007 0.00001 0.00052 0.00003 0.00004 0.00003 0.00004 0.00003 0.00002 0.00004 -0.00021 0.00000 0.00022 0.00017 0.00015 0.00324 0.00036 0.00034 -0.00070 -0.00005 -0.00002 0.00008 0.00022 -0.00041 0.00019 0.00026 -0.00051 0.00026 -0.00014 -0.00003 0.00016 -0.00004 0.00005 0.00000 -0.00003 0.00005 -0.00001 -0.00002 0.00050 -0.00048 -0.00002 0.00009 -0.00007 -0.00003 0.00009 -0.00007 0.00020 0.00023 -0.00043 0.00005 -0.00002 -0.00002 0.00036 0.00068 0.00008 0.00040 -0.00028 -0.00021 -0.00003 0.00003 0.00034 0.00015 0.00003 -0.00016 -0.00028 -0.00035 0.00003 0.00076 0.00004 0.00012 -0.00018 0.00022 0.00005 -0.00071 -0.00082 -0.00034 -0.00124 -0.00077 -0.00092 -0.00026 -0.00055 0.00011 0.00088 0.00142 0.00041 0.00095 -0.00089 -0.00140 -0.00042 -0.00092 -0.00016 -0.00018 0.00005 0.00003 0.00006 -0.00016 -0.00048 -0.00071 -0.00004 0.00018 0.00047 0.00070 0.00024 -0.00017 0.00027 -0.00015 -0.00052 -0.00033 -0.00030 -0.00011 0.00051 0.00032 0.00029 0.00010 0.00003 -0.00064 0.00090 0.00026 -0.00085 0.00065 0.00022 -0.00060 -0.00289 -0.00003 0.00076 -0.00008 -0.00006 -0.00040 -0.00003 0.00001 -0.00006 0.00001 -0.00005 0.00044 0.00005 -0.00004 0.00000 -0.00005 0.00000 0.00004 0.00000 -0.00015 0.00004 0.00011 0.00035 0.00020 0.00315 0.00030 0.00038 -0.00068 -0.00009 -0.00006 0.00017 0.00008 -0.00042 0.00034 0.00067 -0.00065 -0.00002 -0.00013 0.00020 -0.00006 -0.00011 0.00010 0.00002 -0.00010 0.00010 0.00001 0.00012 0.00041 -0.00053 -0.00001 0.00010 -0.00009 -0.00002 0.00011 -0.00009 0.00013 0.00017 -0.00030 0.00007 -0.00003 -0.00004 0.00032 0.00062 0.00008 0.00038 -0.00025 -0.00018 -0.00004 0.00003 0.00029 0.00012 0.00003 -0.00014 -0.00026 -0.00034 0.00004 0.00070 0.00003 0.00012 -0.00015 0.00021 -0.00007 -0.00076 -0.00152 0.00017 -0.00192 -0.00023 -0.00084 -0.00025 -0.00050 0.00009 0.00170 0.00227 0.00003 0.00060 -0.00170 -0.00225 -0.00004 -0.00058 -0.00014 -0.00016 0.00005 0.00003 0.00023 0.00000 -0.00035 -0.00058 -0.00021 0.00003 0.00033 0.00057 0.00022 -0.00016 0.00023 -0.00014 -0.00048 -0.00018 -0.00025 0.00005 0.00047 0.00017 0.00023 -0.00007 2.42479 2.62784 2.78808 2.62232 2.54145 2.63650 2.58240 2.54070 2.72309 2.80067 2.69287 2.68293 2.68296 2.61902 2.06529 2.66842 2.07039 2.66843 2.07040 2.72649 2.06314 2.67233 2.06963 2.67233 2.06964 2.06935 2.07002 1.87445 2.30385 2.10489 1.83460 2.05213 2.01676 2.15337 1.81449 2.31533 2.09973 2.09974 2.08364 1.92321 2.10545 2.25453 2.22889 1.97803 2.07626 2.05436 2.05124 2.17759 2.09833 2.08710 2.09758 2.09833 2.08713 2.09755 2.08580 2.09524 2.10215 2.09727 2.08963 2.09625 2.09726 2.08964 2.09625 2.16375 2.02754 2.09190 2.09154 2.09581 2.09580 -3.14141 0.00036 0.00011 -3.14130 -0.00014 3.14151 3.14152 -0.00002 -3.14148 0.00003 0.00003 3.14154 -0.00016 3.14137 3.14155 0.00041 0.00004 -3.14149 -0.00007 -3.14149 -0.00003 3.14109 -1.56659 1.56175 1.57476 -1.58009 -0.00049 3.14151 3.14130 0.00012 3.12939 -0.03249 0.00093 3.12224 -3.12941 0.03255 -0.00095 -3.12218 -0.00006 3.14152 -3.14156 0.00002 -0.00209 3.12995 -3.12328 0.00876 0.00214 -3.12990 3.12324 -0.00880 0.00008 3.14150 -3.14150 -0.00008 0.00326 3.13588 -3.12875 0.00387 -0.00328 -3.13590 3.12871 -0.00390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000713 0.000112 0.009526 0.001741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.089293e-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 R24 R25 R26 R27 1 2 2 2 3 3 4 4 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 6 8 10 8 9 8 16 9 7 9 11 12 13 18 14 19 15 20 16 21 17 22 17 23 24 25 1.2831 1.3909 1.4749 1.3875 1.3453 1.3948 1.3664 1.3448 1.4425 1.4821 1.4246 1.4198 1.4198 1.3861 1.0929 1.4121 1.0956 1.4121 1.0956 1.4426 1.0917 1.4142 1.0952 1.4142 1.0952 1.095 1.0954 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0006|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 6 6 8 8 8 1 2 2 7 6 6 11 2 2 3 3 3 5 2 2 13 7 7 14 7 7 15 10 10 16 11 11 17 12 12 17 4 4 13 14 14 15 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 10 10 9 16 9 7 9 9 11 12 12 3 4 4 5 6 6 13 18 18 14 19 19 15 20 20 16 21 21 17 22 22 17 23 23 13 24 24 15 25 25 107.4066 131.9985 120.5949 105.0952 117.5667 115.3719 123.3617 103.9409 132.6974 120.3112 120.3094 119.3739 110.1873 120.6576 129.1551 127.6681 113.37 118.9619 117.7137 117.5162 124.7701 120.2314 119.5766 120.1812 120.2312 119.5775 120.1804 119.5005 120.0249 120.4745 120.1655 119.7209 120.1115 120.1655 119.721 120.1113 123.9665 116.1598 119.8737 119.8322 120.083 120.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0007|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 10 10 6 6 10 10 6 6 8 8 9 9 8 8 16 16 8 8 1 1 2 2 9 9 2 2 7 7 6 6 12 12 6 6 11 11 2 2 18 18 7 7 19 19 7 7 20 20 10 10 21 21 11 11 22 22 12 12 23 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 8 8 16 16 9 9 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 9 7 9 3 4 3 4 13 18 13 18 2 4 5 6 2 3 13 24 3 6 11 12 11 12 3 5 3 5 14 19 14 19 15 20 15 20 16 21 16 21 17 22 17 22 17 23 17 23 4 24 4 24 15 25 15 25 14 25 14 -180.0078 -0.0148 0.0016 -180.0053 0.0061 180.0053 179.9979 -0.0029 -180.0103 -0.0052 0.0002 180.0053 0.0058 180.0067 179.9952 -0.0162 0.0003 -180.0006 0.0048 -180.006 0.0025 180.0144 -89.6721 89.4717 90.3371 -90.5191 0.0198 180.0095 180.0118 0.0015 179.2036 -1.9914 0.0519 178.8568 -179.2043 1.9938 -0.0526 -178.8544 0.0045 180.0048 -180.0009 -0.0006 -0.1334 179.3333 -178.9311 0.5356 0.1348 -179.3314 178.9293 -0.5368 -0.0075 180.0037 -180.0078 0.0034 0.2145 179.6831 -179.25 0.2185 -0.2152 -179.6838 179.2488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.511966 0.000000 2.873731 2.300418 0.000000 5.364795 2.474624 2.492894 0.000000 1.180983 3.625309 2.543489 4.950374 0.000000 3.562396 1.403600 2.330983 3.622415 2.499150 0.000000 4.324034 2.524479 3.763995 4.957812 3.145271 1.462345 0.000000 4.152965 1.477957 1.344234 1.388985 3.611104 2.317772 3.731142 0.000000 2.284061 2.233841 1.404972 3.580580 1.448345 1.408672 2.616131 2.206900 0.000000 5.902170 1.399473 3.613848 2.877588 4.971656 2.560649 3.151650 2.503974 3.618821 0.000000 4.950765 3.388225 4.617070 5.749846 3.819507 2.479676 1.403452 4.582709 3.484042 3.816833 0.000000 4.950786 3.387871 4.617044 5.749554 3.820129 2.479652 1.403463 4.582489 3.484196 3.816355 2.435449 0.000000 6.746204 2.362496 4.108595 2.447229 5.954946 3.726960 4.499026 2.787488 4.523850 1.366147 5.129174 5.128700 0.000000 6.012798 4.650578 5.965663 7.067797 4.897432 3.758131 2.420352 5.925143 4.764954 4.872972 1.397201 2.802976 6.191602 0.000000 6.012811 4.650321 5.965639 7.067560 4.897910 3.758113 2.420357 5.924973 4.765062 4.872601 2.802976 1.397198 6.191213 2.424403 0.000000 6.473117 2.736272 3.623798 1.319955 5.903006 4.108800 5.221324 2.323007 4.466298 2.439477 5.936807 5.936438 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6.880243 1.089654 3.411453 7.849511 2.160723 4.947623 2.489568 4.982217 7.326222 0.000000 6.699628 5.463547 6.737522 7.798662 5.644450 4.634629 3.408599 6.698429 5.572804 5.622420 3.892603 2.157328 6.879620 3.411453 1.089655 7.849018 2.160726 4.946946 4.982222 2.489557 7.325490 4.310614 0.000000 7.415840 3.836894 4.542660 2.066233 6.923695 5.207978 6.312933 3.313753 5.503180 3.422148 6.997745 6.997315 2.202388 8.191048 8.190683 1.100871 8.725391 4.370190 6.800633 6.799848 2.504192 8.859026 8.858428 0.000000 7.435392 6.233572 7.621772 8.707218 6.343909 5.345095 3.882760 7.576331 6.361186 6.303767 3.409877 3.409879 7.614224 2.160046 2.160052 8.699394 1.089601 5.472803 4.311900 4.311896 7.987361 2.487613 2.487623 9.722972 0.000000 0.6987322 0.3776774 0.2685111 -10.01864 -9.99636 -9.98296 -9.97558 -9.96801 -9.95144 -9.94393 -9.92834 -9.92832 -9.92558 -9.92514 -9.92500 -1.10818 -0.98501 -0.89136 -0.86598 -0.81176 -0.75727 -0.74672 -0.70423 -0.70290 -0.67296 -0.61625 -0.61217 -0.57276 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80621 -14.10965 -14.09515 -14.03604 -14.01456 -10.01864 -9.99636 -9.98296 -9.97558 -9.96801 -9.95144 -9.94393 -9.92834 -9.92832 -9.92558 -9.92514 -9.92500 -1.10818 -0.98501 -0.89136 -0.86598 -0.81176 -0.75727 -0.74672 -0.70423 -0.70290 -0.67296 -0.61625 -0.61217 -0.57276 -0.56801 -0.54227 -0.51289 -0.49728 -0.48354 -0.46541 -0.45535 -0.43902 -0.43124 -0.42647 -0.42113 -0.41828 -0.40412 -0.39909 -0.39515 -0.35545 -0.35091 -0.34978 -0.33596 -0.33230 -0.32600 -0.26012 -0.25883 -0.25166 -0.24559 -0.23197 -0.23095 -0.15461 -0.13343 -0.09599 -0.06664 -0.06452 -0.05642 0.01756 0.04427 0.06894 0.06980 0.07353 0.08606 0.09189 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3.440964 1.095203 7.874608 2.180213 4.940807 5.017833 2.505862 7.315886 4.347915 0.000000 7.355821 3.836946 4.510588 2.075100 6.881041 5.193914 6.317720 3.296306 5.458722 3.432215 7.013746 7.011637 2.203115 8.215642 8.213851 1.095032 8.755694 4.384078 6.821002 6.817192 2.541688 8.884838 8.881907 0.000000 7.628205 6.279777 7.722779 8.747815 6.417533 5.414927 3.932928 7.630986 6.473535 6.326575 3.441952 3.441953 7.647372 2.180075 2.180074 8.735197 1.095405 5.476977 4.347984 4.347978 7.982317 2.512685 2.512680 9.757284 0.000000 0.6924925 0.3730197 0.2656321 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6380 LenP2D= 21790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -754.983367725602 -754.946734980234 0.036632745368 -754.306237963255 0.640497016979 -755.071242710741 -0.765004747487 -755.125908703866 -0.054665993125 -754.224848796538 0.901059907329 -755.164388677998 -0.939539881460 -755.209016034421 -0.044627356423 -755.211313159351 -0.002297124930 -755.211685289759 -0.000372130409 -755.211779763695 -0.000094473936 -755.211785218832 -0.000005455137 -755.211741003994 0.000044214838 -755.211737424221 0.000003579773 -755.211741541911 -0.000004117690 -755.211741569446 -0.000000027536 -755.211741612552 -0.000000043106 -755.211741617975 -0.000000005422 -755.211741618195 -0.000000000221 -755.211741618221 -0.000000000026 -755.211741618213 0.000000000008 -755.211741618 21 7.523507641179e+02 -3.919231314034e+03 1.331396541955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28192021e+00 -3.37068660e+00 -1.45981805e-03 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.070167237 0.121934153 0.000181225 -0.004940496 0.002494237 -0.000010326 0.008419592 0.000978400 0.000002023 -0.009141154 0.031172401 0.000005316 -0.083465104 -0.121946050 -0.000187283 0.008673617 -0.006125064 -0.000011377 0.006342556 0.002215720 0.000006561 -0.001720536 -0.006395664 0.000001669 0.028380754 -0.004431681 0.000009837 -0.014660789 0.012839751 0.000014881 0.001589406 -0.000410236 -0.006735547 0.001591925 -0.000423442 0.006726096 0.016491702 -0.007884407 -0.000012247 -0.005177025 -0.001600215 -0.009951340 -0.005177277 -0.001615194 0.009949969 0.000712060 -0.019063557 0.000013258 -0.010679184 -0.003318867 0.000000359 0.000318535 0.001914305 0.000001278 0.002166891 0.000798646 -0.002917886 0.002169772 0.000795390 0.002921386 -0.001804619 -0.001965799 -0.000002185 -0.001942843 -0.000416195 -0.003331970 -0.001942015 -0.000420777 0.003331525 -0.002486020 0.001953596 -0.000005565 -0.003886984 -0.001079451 0.000000342 0.121946050 0.024620871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -755.228585018428 -755.228618145607 -0.000033127179 -755.228589188363 0.000028957244 -755.228629618458 -0.000040430095 -755.228634004668 -0.000004386210 -755.228634081910 -0.000000077242 -755.228634115656 -0.000000033746 -755.228634117936 -0.000000002280 -755.228634118078 -0.000000000142 -755.228634118085 -0.000000000007 -755.228634118100 -0.000000000015 -755.228634118 11 7.517931101354e+02 -3.906723669742e+03 1.325478426124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797525 -14.115375 -14.092619 -14.038596 -14.018671 -10.020853 -9.999505 -9.988327 -9.978596 -9.975735 -9.956791 -9.951653 -9.934230 -9.934210 -9.931521 -9.930910 -9.930831 -1.029271 -0.992930 -0.892444 -0.874656 -0.806348 -0.758785 -0.747795 -0.705096 -0.700436 -0.679224 -0.621921 -0.614133 -0.571793 -0.568799 -0.547146 -0.513071 -0.498588 -0.484250 -0.465444 -0.459197 -0.440052 -0.426913 -0.425409 -0.416670 -0.405693 -0.398288 -0.394999 -0.389291 -0.351291 -0.349708 -0.335954 -0.334886 -0.327207 -0.326915 -0.261087 -0.260887 -0.251632 -0.249417 -0.236484 -0.232979 -0.169512 -0.146365 -0.102475 -0.070881 -0.069916 -0.061311 0.010105 0.040044 0.062920 0.067938 0.070484 0.086755 0.089669 0.099365 0.111703 0.123808 0.125527 0.129674 0.133696 0.142623 0.156443 0.164898 0.177367 0.190896 0.192286 0.199542 0.209804 0.214303 0.235565 0.242564 0.248548 0.267129 0.268835 0.274902 0.274964 0.286651 0.299634 0.302374 0.311233 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2.556933 1.839400 1.907630 2.036454 1.526959 1.809482 1.881414 1.841252 1.612109 1.888234 1.751905 1.730731 1.449823 1.659501 1.752453 1.404643 1.587561 1.460701 1.452825 1.206725 1.456079 1.518544 1.363989 2.140474 1.334854 1.187375 1.446998 1.621423 1.443884 0.993458 1.472896 1.402384 2.079011 1.360909 1.605926 1.473840 1.146843 1.813231 1.837801 1.551033 2.530491 2.168450 1.918801 1.658772 1.482619 1.468232 2.046703 2.113281 1.784700 1.356484 1.500149 1.694624 1.360901 1.426474 1.195346 1.161861 1.585693 2.125247 1.345137 2.007652 1.738035 1.416136 1.612151 0.847909 1.938624 1.834992 1.209626 1.601997 1.292109 2.013143 1.213878 1.822105 1.292374 1.771215 1.293341 1.616077 1.705372 2.126843 1.294715 2.090529 1.994447 1.671809 1.690180 1.421989 1.859472 1.996613 1.877706 2.069252 1.826259 2.042560 1.746512 1.913344 2.200166 1.485394 2.625840 2.120700 1.799004 2.770238 2.493622 1.525086 1.969002 2.780757 2.042523 2.916149 2.542061 2.179274 2.053474 1.995463 2.759900 2.200306 2.458379 2.630581 2.135382 1.957202 1.993834 1.987776 2.199135 2.273573 2.097205 2.390309 2.390946 2.500751 2.286889 2.359677 2.529020 2.602584 2.720037 2.555951 2.809607 2.968508 2.789631 2.770304 2.843486 2.701299 2.933092 3.082071 2.867286 2.860442 2.726743 2.765890 2.529414 2.921531 2.836350 2.698267 3.386914 2.669977 3.814079 3.704359 3.684234 3.629063 3.772108 4.860399 57.408320 57.404685 57.403687 57.408673 57.398681 57.406306 57.402730 57.401054 57.392599 57.395664 57.388806 57.381424 80.073877 80.066904 80.069938 80.066856 105.847632 7.517931101354D+02 PT1007.500S Sun Mar 4 18:13:50 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C C C C C H H H H H H H H -0.132350 -0.276068 0.050364 0.083713 0.057490 0.246509 0.323140 -0.049437 -0.249201 -0.114049 -0.382423 -0.382431 -0.181254 -0.218061 -0.218057 -0.323941 -0.234666 0.277373 0.255227 0.255230 0.242982 0.239109 0.239108 0.251732 0.239960 0.00000 -10.02085 -9.99950 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0.57778 0.58345 0.59397 0.61184 0.61414 0.63426 0.64158 0.65299 0.65987 0.66174 0.66790 0.71100 0.71108 0.72796 0.74009 0.76569 0.78581 0.80459 0.86783 0.87679 0.88616 0.89999 0.90176 0.92622 0.94257 0.97345 0.98411 1.01562 1.04561 1.07023 1.09168 1.10363 1.13855 1.15372 1.19007 1.22099 1.28304 1.29696 1.38201 1.38986 1.42231 1.47957 1.49714 1.60992 22.25886 22.34089 22.42326 22.46521 22.49747 22.52757 22.57366 22.63032 22.64264 22.64835 22.65951 22.75071 31.41784 31.43569 31.48204 31.54532 41.46393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13278 0.85884 0.99810 0.93280 1.33499 1.05175 0.88092 0.39475 0.26785 0.32884 1.15928 0.83088 0.84320 0.70455 1.00435 1.00815 1.06224 0.12632 0.10366 0.41463 1.15984 0.83019 0.89474 0.77293 0.99301 1.03129 0.87743 0.00163 0.09221 0.27324 1.15977 0.83029 0.89663 0.73019 1.08253 1.00636 0.83403 0.18086 -0.06820 0.26818 1.16033 0.82958 0.95049 0.80829 1.14895 0.85989 0.71494 0.25404 0.00000 0.22779 1.17432 0.81392 0.75884 0.37960 0.88293 0.86716 0.82907 -0.19902 0.00999 0.24060 1.17431 0.81392 0.75073 0.43811 0.87518 0.81275 0.92783 -0.11953 0.21735 -0.20093 1.17441 0.81418 0.78582 0.28045 0.82008 0.86741 0.86083 0.17374 0.07375 0.20540 1.17440 0.81384 0.77054 0.45142 0.84250 0.88771 0.83349 0.11599 0.10405 0.23335 1.17439 0.81419 0.76898 0.45987 0.99035 0.81872 0.77996 0.07281 0.04069 0.20257 1.17441 0.81399 0.75458 0.55784 0.90815 0.76715 0.92870 0.08139 0.22118 0.16338 1.17441 0.81399 0.75456 0.55781 0.90819 0.76715 0.92869 0.08146 0.22119 0.16330 1.17435 0.81424 0.75456 0.50888 0.90007 0.95190 0.77791 -0.08377 0.12894 0.24813 1.17442 0.81415 0.75689 0.52087 0.90286 0.76429 0.93670 0.03408 0.21907 0.09169 1.17442 0.81415 0.75689 0.52087 0.90283 0.76432 0.93671 0.03391 0.21925 0.09171 1.17443 0.81420 0.77142 0.50087 0.96300 0.87084 0.74303 0.17018 0.09801 0.21493 1.17443 0.81416 0.75744 0.53674 0.92677 0.76109 0.91014 0.15245 0.22877 -0.03127 0.50801 0.21334 0.51389 0.23553 0.51390 0.23553 0.50942 0.24650 0.51487 0.24863 0.51487 0.24863 0.51367 0.22897 0.51491 0.24755 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C C C C C H H H H H H H H -0.181626 -0.257266 0.073486 0.079366 0.045710 0.242599 0.310276 -0.056067 -0.227281 -0.122524 -0.370767 -0.370756 -0.175194 -0.215037 -0.215061 -0.320909 -0.230725 0.278644 0.250576 0.250579 0.244081 0.236505 0.236499 0.257354 0.237536 0.00000 -1.31471706e+00 -3.61364343e+00 -4.56681101e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3417 -9.1850 -0.0012 9.7740 -94.6980 -108.5092 -90.2381 -9.8192 0.0068 -0.0160 3.1171 -10.6941 7.5770 -9.8192 0.0068 -0.0160 -74.3185 -85.9120 0.0301 19.5966 -64.7211 -0.0253 -18.0310 9.2365 0.0139 0.0551 -3234.3128 -1818.7494 -315.8650 -59.5094 0.1394 -113.6944 0.1349 0.0258 0.0272 -814.7865 -588.1072 -335.9684 -0.0685 -0.0886 25.4785 0 -755.2286341 4.6E-9 2.352E-4 2.3174928,-7.9508068,5.633314,-7.3003358,0.0050821,-0.0119295 C01 [X(C12H8N4O1)] -1.3147171 -3.6136434 -0.0004567 @ -0.000417508 -0.000135601 0.000003170 -0.000316423 0.000011000 -0.000005754 0.000354687 -0.000543988 0.000022074 0.000022756 -0.000385277 0.000002617 0.000953094 -0.000188521 -0.000004635 0.000305545 -0.000434604 0.000029699 -0.000075556 0.000012872 0.000001497 0.000019831 0.000730525 0.000005519 -0.000821465 0.000674104 -0.000046210 0.000082938 -0.000108605 -0.000011054 0.000026898 0.000062955 -0.000008806 0.000027069 0.000044658 0.000008824 -0.000312376 -0.000070181 0.000007481 -0.000007716 -0.000017362 -0.000026133 -0.000008449 -0.000017609 0.000028166 0.000157451 0.000468823 -0.000017245 -0.000009764 0.000001022 -0.000000343 -0.000001469 0.000015996 0.000001312 0.000011989 -0.000036811 -0.000005761 0.000011520 -0.000036150 0.000007142 0.000067541 -0.000005326 0.000002816 -0.000017426 -0.000001300 -0.000006932 -0.000018165 -0.000001043 0.000006996 -0.000015967 -0.000041785 0.000005542 -0.000019036 0.000002209 0.000000017 216.1545999999999 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000265820 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H8N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.1545999999999 0 1 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26358.inp" -scrdir="/scratch/" chk=000265820-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 000265820 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000956 0.000235 0.009838 0.002505 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.930987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.2235121534 186 440 186 58 58 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.515368 0.000000 2.845234 2.314037 0.000000 5.290932 2.469374 2.449192 0.000000 1.283129 3.586897 2.546673 4.898788 0.000000 3.603045 1.390933 2.356156 3.599993 2.469932 0.000000 4.409724 2.529528 3.809594 4.956880 3.132916 1.482069 0.000000 4.126754 1.474913 1.345330 1.366433 3.585643 2.310299 3.742289 0.000000 2.305108 2.217874 1.394833 3.521674 1.442524 1.424601 2.662622 2.175511 0.000000 5.896996 1.387535 3.610426 2.877936 4.921442 2.538243 3.141179 2.486727 3.593842 0.000000 5.069084 3.408549 4.683097 5.765194 3.837168 2.517205 1.419789 4.611069 3.553722 3.816440 0.000000 5.071727 3.407067 4.683695 5.764053 3.839581 2.517187 1.419794 4.610441 3.554845 3.813629 2.451356 0.000000 6.741009 2.373927 4.110936 2.461140 5.927164 3.726900 4.511148 2.783168 4.509889 1.386140 5.148115 5.145347 0.000000 6.170161 4.683681 6.049316 7.095552 4.944695 3.812391 2.455313 5.966485 4.857005 4.883448 1.412062 2.827224 6.216671 0.000000 6.172322 4.682608 6.049777 7.094630 4.946557 3.812379 2.455315 5.966003 4.857823 4.881262 2.827222 1.412063 6.214391 2.447327 0.000000 6.439123 2.741919 3.612816 1.344797 5.872979 4.101903 5.229684 2.318708 4.436841 2.443709 5.955912 5.953867 1.442566 7.176567 7.174879 0.000000 6.657353 5.207214 6.630912 7.676588 5.418618 4.319524 2.837536 6.542043 5.395420 5.338024 2.449620 2.449622 6.687442 1.414162 1.414163 7.715764 0.000000 6.401776 2.126249 4.440182 3.969413 5.293443 2.823886 2.870638 3.463922 4.125034 1.092918 3.377661 3.374144 2.200851 4.204104 4.201292 3.469000 4.561160 0.000000 5.004017 3.456962 4.527701 5.563313 3.890567 2.728461 2.179866 4.473694 3.552235 3.918808 1.095632 3.443227 5.120658 2.179426 3.922727 5.801747 3.443111 3.658451 0.000000 5.008751 3.454400 4.528811 5.561245 3.894776 2.728450 2.179885 4.472572 3.554235 3.913992 3.443237 1.095636 5.115762 3.922733 2.179421 5.798059 3.443111 3.652732 4.346752 0.000000 7.811084 3.371806 5.202647 3.431829 6.955521 4.663136 5.245432 3.873698 5.556792 2.151216 5.772164 5.768951 1.091742 6.690842 6.688085 2.206886 7.105244 2.556138 5.775016 5.769363 0.000000 6.859824 5.499040 6.821184 7.828174 5.695342 4.689416 3.445444 6.740963 5.664535 5.637747 2.174124 3.922386 6.907162 1.095202 3.440965 7.877330 2.180213 4.945041 2.505871 5.017838 7.320350 0.000000 6.863269 5.497423 6.821912 7.826697 5.698209 4.689402 3.445450 6.740211 5.665781 5.634396 3.922385 2.174128 6.903528 3.440965 1.095204 7.874608 2.180214 4.940808 5.017833 2.505862 7.315887 4.347915 0.000000 7.355821 3.836946 4.510589 2.075099 6.881041 5.193913 6.317720 3.296306 5.458721 3.432215 7.013746 7.011637 2.203114 8.215642 8.213851 1.095032 8.755694 4.384077 6.821002 6.817191 2.541688 8.884838 8.881907 0.000000 7.628204 6.279777 7.722779 8.747815 6.417533 5.414927 3.932928 7.630986 6.473535 6.326574 3.441952 3.441952 7.647372 2.180075 2.180074 8.735197 1.095404 5.476977 4.347984 4.347979 7.982317 2.512685 2.512680 9.757283 0.000000 C12H8N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1545999999999 AuxInfo=1/0/N:17,14,15,13,11,12,16,10,7,6,9,8,4,3,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,17.1/rA:25O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1;s2;s6;s2s3s4;s3s5s6;s2;s7;s7;s10;s11;s12;s4s13;s14s15;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6924925 0.3730196 0.2656321 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= 7021 NPrTT= 36966 LenC2= 6380 LenP2D= 21790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.14D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -754.991476614454 -754.916209339456 0.075267274998 -754.328773805424 0.587435534031 -755.034598425050 -0.705824619626 -755.097579919326 -0.062981494276 -754.343587857054 0.753992062272 -755.175007922451 -0.831420065396 -755.224507177493 -0.049499255042 -755.226824311105 -0.002317133612 -755.228437559153 -0.001613248048 -755.228638259882 -0.000200700729 -755.228648689842 -0.000010429960 -755.228650278840 -0.000001588998 -755.228634324401 0.000015954439 -755.228634294382 0.000000030019 -755.228634479620 -0.000000185238 -755.228634541603 -0.000000061983 -755.228634624517 -0.000000082914 -755.228634626920 -0.000000002403 -755.228634627018 -0.000000000098 -755.228634627023 -0.000000000005 -755.228634627054 -0.000000000032 -755.228634627 22 7.517931058787e+02 -3.906723711643e+03 1.325478458984e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509265. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.52D-15 1.28D-09 XBig12= 8.56D+02 1.97D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.52D-15 1.28D-09 XBig12= 3.63D+02 3.85D+00. 75 vectors produced by pass 2 Test12= 9.52D-15 1.28D-09 XBig12= 2.70D+00 2.02D-01. 75 vectors produced by pass 3 Test12= 9.52D-15 1.28D-09 XBig12= 3.58D-03 7.04D-03. 68 vectors produced by pass 4 Test12= 9.52D-15 1.28D-09 XBig12= 9.61D-07 9.81D-05. 19 vectors produced by pass 5 Test12= 9.52D-15 1.28D-09 XBig12= 1.31D-10 1.44D-06. 3 vectors produced by pass 6 Test12= 9.52D-15 1.28D-09 XBig12= 3.12D-14 2.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.288 10.606 189.213 0.009 0.034 102.275 401.160 22.509 498.235 0.029 0.088 204.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1431.400S Sun Mar 4 18:19:52 2018 -18.79753 -14.11537 -14.09262 -14.03860 -14.01867 -10.02085 -9.99950 -9.98833 -9.97860 -9.97573 -9.95679 -9.95165 -9.93423 -9.93421 -9.93152 -9.93091 -9.93083 -1.02927 -0.99293 -0.89244 -0.87466 -0.80635 -0.75879 -0.74780 -0.70510 -0.70044 -0.67922 -0.62192 -0.61413 -0.57179 -0.56880 -0.54715 -0.51307 -0.49859 -0.48425 -0.46544 -0.45920 -0.44005 -0.42691 -0.42541 -0.41667 -0.40569 -0.39829 -0.39500 -0.38929 -0.35129 -0.34971 -0.33595 -0.33489 -0.32721 -0.32691 -0.26109 -0.26089 -0.25163 -0.24942 -0.23648 -0.23298 -0.16951 -0.14637 -0.10248 -0.07088 -0.06992 -0.06131 0.01011 0.04004 0.06292 0.06794 0.07048 0.08676 0.08967 0.09937 0.11170 0.12381 0.12553 0.12967 0.13370 0.14262 0.15644 0.16490 0.17737 0.19090 0.19229 0.19954 0.20981 0.21431 0.23557 0.24257 0.24855 0.26713 0.26884 0.27490 0.27497 0.28665 0.29963 0.30237 0.31124 0.31166 0.32178 0.33088 0.33697 0.34134 0.34514 0.35416 0.35871 0.37649 0.37759 0.38692 0.38839 0.39522 0.39676 0.40315 0.41634 0.42033 0.43534 0.44230 0.45533 0.45718 0.47455 0.49833 0.50464 0.51736 0.52272 0.54839 0.55469 0.55782 0.57778 0.58345 0.59397 0.61184 0.61414 0.63426 0.64158 0.65299 0.65987 0.66174 0.66790 0.71100 0.71108 0.72796 0.74009 0.76569 0.78581 0.80459 0.86784 0.87679 0.88616 0.89999 0.90176 0.92622 0.94257 0.97345 0.98411 1.01562 1.04562 1.07023 1.09168 1.10363 1.13855 1.15373 1.19007 1.22099 1.28304 1.29696 1.38201 1.38987 1.42231 1.47957 1.49714 1.60993 22.25886 22.34089 22.42326 22.46521 22.49747 22.52757 22.57367 22.63032 22.64264 22.64835 22.65951 22.75071 31.41785 31.43569 31.48204 31.54532 41.46393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N N N C C C C C C C C C C C C H H H H H H H H -0.181626 -0.257282 0.073486 0.079359 0.045709 0.242600 0.310282 -0.056052 -0.227272 -0.122509 -0.370773 -0.370762 -0.175204 -0.215037 -0.215060 -0.320909 -0.230726 0.278641 0.250577 0.250580 0.244082 0.236505 0.236499 0.257354 0.237537 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N N N C C C C C C C C C C C C -0.181626 -0.257282 0.073486 0.079359 0.045709 0.242600 0.310282 -0.056052 -0.227272 0.156132 -0.120195 -0.120182 0.068878 0.021469 0.021439 -0.063555 0.006811 0.00000 1.28289739e+00 -3.62505856e+00 1.17110390e-03 2.10288429e+02 1.06064265e+01 1.89212605e+02 9.04171610e-03 3.35509909e-02 1.02274991e+02 -47.4130 -8.0493 -0.0004 0.0002 0.0006 6.4569 6.7309 58.8383 68.3663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -47.3955 58.8172 68.3475 87.0685 152.1085 173.1293 203.4983 228.4989 283.1927 306.4155 393.2713 395.6232 404.9660 459.6683 467.6789 541.5445 581.1611 603.3997 610.5877 613.0657 675.1377 700.2372 705.6418 738.8124 762.0300 785.2444 789.7122 821.6598 855.6631 889.2689 918.8011 933.3289 956.1356 970.4043 979.7393 988.2591 1002.7975 1012.6853 1030.9198 1080.2455 1089.5521 1109.3137 1176.0240 1189.6731 1192.1782 1214.7951 1279.8276 1312.1784 1337.4838 1366.1238 1370.2439 1374.0737 1420.2495 1429.7719 1452.0341 1472.7206 1493.6312 1521.9071 1582.8194 1601.4824 1614.2755 3131.6362 3136.6775 3147.1943 3148.5691 3157.4776 3170.6608 3171.3792 3198.7907 3.9791 5.9798 5.3539 8.0179 9.2906 8.0144 5.4686 4.5250 7.5369 8.4445 8.8073 2.8309 4.9876 4.5639 4.2761 7.1104 4.2585 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