Gaussian 09 GINC-KIMIK2030 CBGUSER 000277475 EM64L-G09RevD.01 20-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 218.14729999999992 0 1 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9264.inp" -scrdir="/scratch/" chk=000277475.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 14 14 15 15 16 17 5 5 8 16 9 17 10 8 9 13 8 10 12 11 11 18 14 19 15 20 16 21 17 22 23 24 1.2206 1.2193 1.3792 1.3392 1.3812 1.3381 1.4903 1.456 1.4152 1.4224 1.4253 1.4505 1.4212 1.4469 1.3663 1.1034 1.3802 1.0994 1.3795 1.0958 1.4199 1.0893 1.4248 1.0892 1.0981 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 1 1 2 8 8 9 8 8 10 3 3 6 4 4 6 5 5 7 9 9 10 7 7 14 6 6 15 12 12 16 13 13 17 3 3 14 4 4 15 3 4 5 5 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 16 17 2 10 10 9 13 13 10 12 12 6 7 7 6 11 11 7 11 11 10 18 18 14 19 19 15 20 20 16 21 21 17 22 22 14 23 23 15 24 24 118.7894 118.0359 123.9808 116.6532 119.3661 118.8347 123.1866 117.9788 118.0104 117.12 124.8696 117.0436 122.2733 120.6831 122.5103 117.3595 120.1303 121.6649 116.4211 121.9141 120.4276 117.6152 121.9572 120.2329 119.9275 119.8396 119.3471 119.0685 121.5844 119.055 121.0556 119.8894 119.1557 121.2666 119.5778 122.5294 116.6263 120.8443 122.9723 116.5824 120.4454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 17 17 9 9 1 1 2 2 9 9 13 13 8 8 13 13 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 4 4 6 6 5 5 7 7 7 7 19 19 6 6 20 20 12 12 21 21 13 13 22 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 16 16 9 9 17 17 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 7 14 23 6 11 15 24 7 11 7 11 3 7 3 7 4 11 4 11 15 20 15 20 3 6 3 6 5 11 5 11 14 19 14 19 10 18 10 18 9 18 9 18 16 21 16 21 17 22 17 22 3 23 3 23 4 24 4 24 -179.9996 0.0003 -0.0009 -179.9995 -0.0006 179.9994 -0.0011 179.9993 -179.9969 0.0037 -0.0195 179.981 179.9976 -0.0023 -0.0017 179.9985 -179.9972 0.0028 0.0021 -179.9979 179.9973 -0.003 -0.002 179.9977 -179.9986 0.0012 0.001 -179.9992 179.9998 -0.0007 0.0002 179.9997 -0.0017 179.9967 179.9979 -0.0038 179.9976 -0.0024 -0.0024 179.9976 -179.9992 0.0008 0.0013 -179.9987 0.0011 -179.9986 -179.9972 0.0031 0.0004 -179.9995 -179.9992 0.0008 0.0002 179.9987 179.9999 -0.0015 0.0012 -179.9992 -179.9989 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35889 LenC2= 6201 LenP2D= 21407. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.84D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00497 0.01468 0.01554 0.01583 0.01671 0.01691 0.01731 0.01763 0.01940 0.01954 0.01972 0.01980 0.01997 0.02050 0.02073 0.02129 0.02142 0.02150 0.02242 0.02245 0.08783 0.14888 0.15879 0.16000 0.16000 0.16008 0.16013 0.16029 0.19209 0.22067 0.22100 0.22960 0.23410 0.23681 0.24488 0.24940 0.24999 0.25054 0.25393 0.29655 0.33257 0.33808 0.33843 0.33888 0.34140 0.34774 0.34897 0.35454 0.36170 0.37527 0.38668 0.39021 0.40987 0.41143 0.41887 0.43179 0.46539 0.46711 0.48967 0.49222 0.53194 0.54684 0.55969 0.67673 0.76375 0.95165 RFO step: Lambda=-7.83336986D-06. 1 2 3 0.00114982 0.00000192 0.00000000 0.00000143 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 2.43905 2.44425 2.60722 2.55008 2.62178 2.55201 2.83281 2.75445 2.71184 2.69375 2.73886 2.75518 2.70804 2.71048 2.62086 2.06481 2.64623 2.05775 2.64568 2.06532 2.68603 2.06725 2.70182 2.06778 2.07097 2.07159 2.06837 2.04232 2.14237 2.05916 2.08166 2.08585 2.13780 2.05953 2.04019 2.03697 2.20603 2.03185 2.14326 2.10808 2.15012 2.04845 2.08462 2.14434 2.00358 2.13527 2.11237 2.06982 2.10099 2.08868 2.08461 2.10990 2.07353 2.06716 2.14250 2.08518 2.10294 2.09506 2.08210 2.11421 2.08687 2.14392 2.02930 2.10997 2.15877 2.02478 2.09964 3.14150 -0.00010 -0.00008 3.14156 -0.00002 -3.14155 0.00001 -3.14157 3.13868 -0.00308 -0.00273 3.13869 -3.14144 0.00016 0.00013 -3.14146 3.14157 -0.00008 0.00000 3.14154 -3.14155 0.00003 0.00001 -3.14159 3.14147 -0.00013 0.00019 -3.14142 3.14144 0.00003 -0.00050 3.14128 -0.00010 -3.14152 -3.14135 0.00041 3.14151 -0.00008 -0.00002 3.14157 -3.14137 0.00022 0.00005 -3.14154 -0.00006 -3.14158 3.14136 -0.00016 -0.00002 3.14158 3.14159 0.00000 0.00016 -3.14148 -3.14151 0.00004 0.00000 3.14158 3.14159 -0.00001 -0.00070 -0.00059 0.00004 -0.00003 -0.00008 -0.00024 -0.00079 0.00007 -0.00008 0.00004 -0.00013 0.00049 0.00014 -0.00004 0.00057 -0.00018 0.00001 -0.00003 0.00000 -0.00003 0.00020 0.00003 0.00027 0.00004 -0.00002 -0.00003 0.00004 0.00009 -0.00032 0.00060 -0.00028 0.00000 0.00004 -0.00003 0.00034 -0.00009 -0.00025 -0.00005 0.00008 -0.00003 0.00004 -0.00014 0.00010 -0.00028 0.00088 -0.00060 0.00020 -0.00017 -0.00002 0.00008 0.00002 -0.00011 0.00002 0.00004 -0.00005 -0.00006 0.00007 -0.00001 -0.00005 0.00002 0.00004 -0.00005 0.00000 0.00005 -0.00006 -0.00001 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00058 -0.00035 -0.00011 -0.00004 -0.00004 -0.00015 -0.00270 -0.00010 -0.00031 -0.00011 -0.00046 -0.00023 -0.00033 0.00028 -0.00006 0.00017 -0.00030 0.00021 -0.00042 0.00009 -0.00018 -0.00012 -0.00024 -0.00013 0.00007 0.00009 0.00012 0.00037 -0.00005 -0.00010 0.00015 0.00000 0.00000 -0.00001 0.00028 -0.00001 -0.00027 0.00013 -0.00005 -0.00008 -0.00030 0.00022 0.00008 -0.00049 0.00058 -0.00009 -0.00018 0.00036 -0.00017 0.00015 -0.00010 -0.00005 0.00018 0.00016 -0.00034 -0.00002 0.00016 -0.00015 0.00002 0.00000 -0.00002 -0.00019 0.00005 0.00015 -0.00026 0.00007 0.00020 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00013 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00005 -0.00002 0.00003 0.00000 0.00003 0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00070 -0.00064 0.00007 -0.00012 -0.00023 -0.00042 -0.00160 0.00012 -0.00031 0.00011 -0.00009 0.00202 0.00060 -0.00037 0.00121 -0.00058 0.00010 -0.00031 0.00013 -0.00012 0.00049 0.00012 0.00080 0.00015 -0.00010 -0.00012 0.00010 0.00009 -0.00200 0.00221 -0.00021 -0.00021 0.00032 -0.00011 0.00122 -0.00084 -0.00038 -0.00052 0.00060 -0.00007 0.00028 -0.00056 0.00028 0.00020 0.00233 -0.00253 0.00131 -0.00127 -0.00005 0.00055 0.00036 -0.00090 0.00004 0.00020 -0.00024 -0.00016 0.00026 -0.00011 -0.00018 0.00002 0.00016 -0.00024 -0.00004 0.00028 -0.00012 -0.00019 0.00031 -0.00007 -0.00001 0.00004 0.00002 -0.00001 -0.00005 0.00001 -0.00003 0.00042 0.00048 -0.00183 -0.00178 0.00004 -0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00006 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00006 0.00002 -0.00004 -0.00002 -0.00008 0.00000 -0.00003 0.00005 0.00002 -0.00001 0.00005 -0.00006 0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00003 0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002 -0.00128 -0.00098 -0.00004 -0.00016 -0.00026 -0.00056 -0.00430 0.00002 -0.00062 0.00000 -0.00055 0.00179 0.00027 -0.00009 0.00115 -0.00042 -0.00020 -0.00010 -0.00029 -0.00003 0.00031 0.00000 0.00056 0.00002 -0.00003 -0.00003 0.00022 0.00046 -0.00205 0.00211 -0.00006 -0.00020 0.00032 -0.00012 0.00149 -0.00085 -0.00064 -0.00039 0.00055 -0.00015 -0.00002 -0.00034 0.00035 -0.00029 0.00291 -0.00262 0.00113 -0.00091 -0.00022 0.00070 0.00026 -0.00096 0.00022 0.00036 -0.00058 -0.00018 0.00043 -0.00025 -0.00016 0.00002 0.00014 -0.00043 0.00000 0.00043 -0.00039 -0.00013 0.00051 -0.00006 -0.00002 0.00003 0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00034 0.00035 -0.00179 -0.00178 0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00004 0.00001 0.00005 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00000 0.00000 0.00007 0.00007 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002 2.43778 2.44327 2.60718 2.54993 2.62151 2.55145 2.82851 2.75447 2.71122 2.69375 2.73830 2.75696 2.70831 2.71039 2.62201 2.06439 2.64603 2.05765 2.64539 2.06530 2.68634 2.06725 2.70238 2.06780 2.07095 2.07155 2.06858 2.04278 2.14032 2.06126 2.08160 2.08564 2.13813 2.05941 2.04168 2.03612 2.20538 2.03146 2.14380 2.10792 2.15010 2.04811 2.08497 2.14406 2.00648 2.13264 2.11350 2.06891 2.10077 2.08938 2.08486 2.10895 2.07376 2.06752 2.14191 2.08500 2.10337 2.09481 2.08194 2.11423 2.08702 2.14349 2.02930 2.11040 2.15838 2.02466 2.10015 3.14144 -0.00012 -0.00004 3.14157 -0.00003 3.14159 0.00002 -3.14159 3.13902 -0.00273 -0.00453 3.13691 -3.14140 0.00015 0.00015 -3.14148 3.14157 -0.00005 0.00002 3.14158 -3.14156 0.00003 -0.00001 3.14159 3.14141 -0.00015 0.00018 -3.14137 3.14146 0.00004 -0.00054 3.14122 -0.00009 -3.14152 -3.14128 0.00048 3.14151 -0.00006 -0.00006 3.14155 -3.14137 0.00020 0.00007 -3.14155 -0.00005 3.14158 3.14138 -0.00018 0.00000 -3.14159 -3.14159 0.00001 0.00013 -3.14149 -3.14150 0.00007 -0.00001 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000877 0.000186 0.008679 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.468937e-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 1 2 3 3 4 4 5 6 6 6 7 7 7 9 10 11 12 12 13 13 14 14 15 15 16 17 5 5 8 16 9 17 10 8 9 13 8 10 12 11 11 18 14 19 15 20 16 21 17 22 23 24 1.2907 1.2934 1.3797 1.3494 1.3874 1.3505 1.4991 1.4576 1.435 1.4255 1.4493 1.458 1.433 1.4343 1.3869 1.0927 1.4003 1.0889 1.4 1.0929 1.4214 1.0939 1.4297 1.0942 1.0959 1.0962 -DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-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 = 0.0003|-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 8 9 1 1 2 8 8 9 8 8 10 3 3 6 4 4 6 5 5 7 9 9 10 7 7 14 6 6 15 12 12 16 13 13 17 3 3 14 4 4 15 3 4 5 5 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 16 17 2 10 10 9 13 13 10 12 12 6 7 7 6 11 11 7 11 11 10 18 18 14 19 19 15 20 20 16 21 21 17 22 22 14 23 23 15 24 24 118.5089 117.0164 122.7486 117.981 119.2704 119.5103 122.487 118.0027 116.8941 116.7098 126.3961 116.4165 122.7995 120.784 123.1927 117.3675 119.4398 122.8619 114.7964 122.3417 121.0301 118.5918 120.3781 119.6723 119.4393 120.8885 118.8046 118.4394 122.7559 119.4718 120.4898 120.0384 119.2955 121.1354 119.5691 122.8377 116.2701 120.8922 123.6882 116.0116 120.3002 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0009|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-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 = 0.0|-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 16 16 8 8 17 17 9 9 1 1 2 2 9 9 13 13 8 8 13 13 8 8 9 9 10 10 12 12 8 8 12 12 8 8 10 10 4 4 6 6 5 5 7 7 7 7 19 19 6 6 20 20 12 12 21 21 13 13 22 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 16 16 9 9 17 17 10 10 10 10 8 8 8 8 9 9 9 9 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 7 14 23 6 11 15 24 7 11 7 11 3 7 3 7 4 11 4 11 15 20 15 20 3 6 3 6 5 11 5 11 14 19 14 19 10 18 10 18 9 18 9 18 16 21 16 21 17 22 17 22 3 23 3 23 4 24 4 179.9948 -0.0058 -0.0044 179.9981 -0.001 180.0023 0.0008 -179.9985 179.8332 -0.1765 -0.1566 179.8336 -179.9912 0.0093 0.0072 -179.9923 179.9987 -0.0047 0.0002 179.9969 -179.9976 0.0016 0.0008 180.0 179.9928 -0.0077 0.0106 -179.9899 179.9912 0.0017 -0.0285 179.982 -0.0055 -179.9961 -179.9858 0.0236 179.9955 -0.0047 -0.0013 179.9985 -179.9874 0.0128 0.0028 -179.997 -0.0037 180.0007 179.9867 -0.0089 -0.001 -180.0008 -180.0002 0.0 0.0092 -179.9934 -179.9952 0.0022 0.0002 -180.0005 180.0 -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 0 218.14729999999992 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.154148 0.000000 6.045014 5.220612 0.000000 4.873813 5.943927 4.869203 0.000000 1.220608 1.219333 5.021015 4.841800 0.000000 4.972547 5.081370 2.418275 2.451889 4.338506 0.000000 3.639175 2.854843 2.456203 4.245466 2.567941 2.503884 0.000000 4.776620 4.272856 1.379172 3.759391 3.848031 1.455996 1.425322 0.000000 4.095834 4.778624 3.706798 1.381198 3.781236 1.415242 2.865905 2.471924 0.000000 2.311469 2.343072 3.750788 3.670974 1.490296 2.849627 1.450466 2.465200 2.441853 0.000000 2.649125 3.535019 4.222279 2.416208 2.428953 2.480356 2.462911 2.843840 1.446892 1.366297 0.000000 4.261269 2.718965 2.811356 5.665921 3.047047 3.777138 1.421225 2.428638 4.285570 2.545746 3.784358 0.000000 6.346274 6.493767 2.861884 2.826352 5.758110 1.422391 3.822392 2.531859 2.432057 4.270651 3.765282 4.960494 0.000000 5.637925 4.038834 2.419623 6.441595 4.426136 4.222370 2.428993 2.766946 5.082465 3.788348 4.890864 1.380153 5.118252 0.000000 6.857776 7.378307 4.240067 2.428155 6.487030 2.418607 4.921490 3.774245 2.762854 5.054216 4.209548 6.175604 1.379527 6.454555 0.000000 6.379439 5.112397 1.339206 6.066739 5.229722 3.649447 2.785362 2.339782 4.810324 4.232326 5.032951 2.413362 4.200955 1.419888 5.579273 0.000000 6.183857 7.100793 5.050584 1.338116 6.058624 2.770796 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6.144423 1.095912 7.090581 7.197538 4.350893 4.105316 2.531669 6.661975 0.000000 6.898982 8.092915 6.131614 2.079421 6.915958 3.882557 6.151153 5.337652 3.315467 5.736398 4.488819 7.553275 3.437366 8.116391 2.197141 7.456501 1.096237 4.604216 8.297657 4.372285 9.209642 2.522800 8.151655 0.000000 0.6702493 0.4434518 0.2668789 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 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= 6786 NPrTT= 35889 LenC2= 6191 LenP2D= 21323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.811629233361 -774.913489873890 -0.101860640529 -775.040148067892 -0.126658194002 -774.210155828309 0.829992239582 -775.000917128174 -0.790761299864 -775.103873915734 -0.102956787561 -775.105607778690 -0.001733862955 -775.106299299938 -0.000691521248 -775.106339683802 -0.000040383864 -775.106357884092 -0.000018200290 -775.106306559091 0.000051325001 -775.106304082532 0.000002476560 -775.106306955630 -0.000002873099 -775.106306865800 0.000000089830 -775.106307001789 -0.000000135989 -775.106307003324 -0.000000001536 -775.106307003555 -0.000000000230 -775.106307003589 -0.000000000035 -775.106307003576 0.000000000013 -775.106307004 19 7.723950380921e+02 -4.010542804250e+03 1.361477198224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.11785965e-01 1.64634641e+00 3.38456106e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.016341938 -0.093151995 0.000015125 0.088607013 0.037904874 -0.000009920 -0.010068921 -0.000471030 0.000001369 0.003998481 -0.012264100 -0.000000471 -0.060982284 0.035779713 -0.000024360 0.005079116 0.009900994 -0.000000606 0.005737951 -0.007791210 -0.000001470 -0.009423997 0.008036997 0.000000805 0.003629779 -0.013286374 -0.000001852 0.002892910 0.013072157 0.000017968 -0.021126269 -0.010556879 0.000002015 0.018266104 -0.010475193 0.000003422 0.010779064 0.015418907 0.000001044 -0.001102064 0.014917451 0.000000102 -0.013142459 -0.005614646 0.000000206 0.003866710 0.006730924 0.000000456 -0.007488787 -0.000044883 0.000000462 0.001554569 0.007253056 -0.000000666 -0.007773285 0.004220077 -0.000002566 0.002140595 -0.001856755 -0.000001589 0.002726300 0.001378794 0.000000983 -0.003034264 0.001614740 0.000000452 -0.000287749 -0.001211489 -0.000000983 0.001493424 0.000495870 0.000000074 0.093151995 0.019114076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.121610087974 -775.121624968178 -0.000014880205 -775.121613097515 0.000011870663 -775.121622117219 -0.000009019704 -775.121647275945 -0.000025158725 -775.121600563800 0.000046712144 -775.121600690176 -0.000000126376 -775.121600657192 0.000000032984 -775.121600708573 -0.000000051381 -775.121600869170 -0.000000160598 -775.121600871405 -0.000000002235 -775.121600871597 -0.000000000192 -775.121600871670 -0.000000000073 -775.121600871673 -0.000000000003 -775.121600872 14 7.716101820972e+02 -3.986208361011e+03 1.349864867556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136804. IVT= 122374 IEndB= 122374 NGot= 939524096 MDV= 794553013 LenX= 794553013 LenY= 794518716 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 -18.808298 -18.806651 -14.220455 -14.025413 -14.025118 -9.993743 -9.979984 -9.975200 -9.966504 -9.963168 -9.962615 -9.954707 -9.949609 -9.943299 -9.942562 -9.942234 -9.939645 -1.117566 -0.960963 -0.900761 -0.889846 -0.815803 -0.771901 -0.751548 -0.733364 -0.713324 -0.661725 -0.622305 -0.612089 -0.580924 -0.567826 -0.519707 -0.506497 -0.499340 -0.479753 -0.476277 -0.465854 -0.447976 -0.444116 -0.437388 -0.411649 -0.408848 -0.404100 -0.379975 -0.375282 -0.373400 -0.357442 -0.347747 -0.328291 -0.303674 -0.288306 -0.275721 -0.266837 -0.251698 -0.244827 -0.244432 -0.230839 -0.229019 -0.151717 -0.107611 -0.100994 -0.068412 -0.045243 -0.001983 0.043001 0.048684 0.089114 0.097339 0.107865 0.114270 0.117854 0.117966 0.125723 0.140705 0.147859 0.158275 0.166171 0.170798 0.187198 0.194655 0.206109 0.219269 0.220846 0.227299 0.229493 0.243833 0.255179 0.257173 0.268143 0.272528 0.281971 0.298680 0.300655 0.308039 0.311633 0.318003 0.320808 0.327587 0.337310 0.342740 0.347704 0.350454 0.360013 0.366375 0.378566 0.380302 0.392282 0.402954 0.406930 0.408199 0.415022 0.417688 0.460717 0.467066 0.472491 0.497755 0.515868 0.521458 0.524329 0.536581 0.555126 0.558255 0.568854 0.572967 0.581708 0.610793 0.633792 0.638292 0.642584 0.643633 0.659209 0.665155 0.677169 0.713190 0.729455 0.732486 0.750156 0.775863 0.796495 0.836592 0.841680 0.868801 0.886772 0.916084 0.928037 0.941052 0.961583 0.982656 0.993521 1.010826 1.055197 1.081611 1.106736 1.126825 1.140928 1.159353 1.204369 1.246707 1.282447 1.334215 1.380711 1.382490 1.420804 1.456686 1.479190 1.560630 1.762939 22.226473 22.428135 22.453430 22.519914 22.547528 22.582271 22.597515 22.651990 22.675236 22.713552 22.718654 22.758836 31.333388 31.515829 31.526274 41.445613 41.555510 29.116518 29.116516 22.047164 22.045463 22.045880 15.954061 15.953064 15.952804 15.953708 15.955052 15.955312 15.952002 15.951998 15.953864 15.954991 15.953846 15.954496 2.496904 2.819216 1.776773 1.852852 1.708709 1.680807 1.701936 1.844284 1.743974 1.912183 1.594439 1.625135 1.878881 1.664650 1.909260 1.213009 1.797652 1.586378 1.695363 1.586272 2.104732 1.571064 1.612223 1.452803 1.043144 1.463235 1.405469 1.127061 1.387889 1.522300 1.587768 1.222118 1.195420 1.314644 2.365618 2.363363 1.320386 1.419147 2.582107 1.928049 1.911139 2.266789 1.552865 1.893673 1.615392 1.658141 1.806875 3.151271 1.862130 1.319513 1.384127 1.638779 1.302476 2.102822 1.742285 1.382332 1.688040 1.924840 1.954221 1.515789 1.753800 1.872732 1.270254 1.198420 2.010674 1.375529 1.275426 1.421494 1.643124 1.290741 2.100441 1.812394 1.331158 1.835056 2.155459 1.347091 1.654668 1.394870 2.180332 1.923683 1.660578 1.672176 1.426057 2.164933 1.445533 1.990386 1.848831 1.554713 2.415421 2.509191 2.346687 1.485833 2.600877 1.527860 1.936024 1.890599 1.562705 2.566007 2.428225 2.593506 1.920639 2.541119 2.358656 2.761432 2.638324 1.748921 2.277320 2.649163 3.577145 2.169315 2.644301 2.074746 2.578084 1.991852 2.378910 2.577462 2.214108 2.294421 2.145829 2.208574 2.444466 2.310947 2.634893 2.564243 2.555161 2.588766 2.623857 2.778964 2.707681 2.870063 2.788076 2.696141 2.834918 2.838437 2.933074 2.945899 2.594878 2.918093 2.761407 3.121660 2.697954 3.039817 2.897095 3.110244 3.727519 3.257897 3.912671 3.678135 4.803912 5.349613 57.413640 57.406748 57.408924 57.404440 57.399050 57.409521 57.412308 57.399213 57.397793 57.397934 57.388517 57.379432 80.066426 80.068723 80.069811 105.851339 105.837705 7.716101820972D+02 PT1296.600S 2018-03-20T14:50:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C H H H H H H H -0.168098 -0.194077 -0.017994 0.005059 0.040043 0.387278 0.295250 -0.184979 -0.075321 0.247820 -0.559254 -0.278245 -0.305548 -0.188738 -0.169254 -0.375342 -0.369152 0.314379 0.313654 0.302186 0.240856 0.240940 0.248594 0.249943 0.00000 -9.99374 -9.97998 -9.97520 -9.96650 -9.96317 -9.96262 -9.95471 -9.94961 -9.94330 -9.94256 -9.94223 -9.93964 -1.11757 -0.96096 -0.90076 -0.88985 -0.81580 -0.77190 -0.75155 -0.73336 -0.71332 -0.66173 -0.62231 -0.61209 -0.58092 -0.56783 -0.51971 -0.50650 -0.49934 -0.47975 -0.47628 -0.46585 -0.44798 -0.44412 -0.43739 -0.41165 -0.40885 -0.40410 -0.37998 -0.37528 -0.37340 -0.35744 -0.34775 -0.32829 -0.30367 -0.28831 -0.27572 -0.26684 -0.25170 -0.24483 -0.24443 -0.23084 -0.22902 -0.15172 -0.10761 -0.10099 -0.06841 -0.04524 -0.00198 0.04300 0.04868 0.08911 0.09734 0.10787 0.11427 0.11785 0.11797 0.12572 0.14070 0.14786 0.15827 0.16617 0.17080 0.18720 0.19465 0.20611 0.21927 0.22085 0.22730 0.22949 0.24383 0.25518 0.25717 0.26814 0.27253 0.28197 0.29868 0.30065 0.30804 0.31163 0.31800 0.32081 0.32759 0.33731 0.34274 0.34770 0.35045 0.36001 0.36637 0.37857 0.38030 0.39228 0.40295 0.40693 0.40820 0.41502 0.41769 0.46072 0.46707 0.47249 0.49776 0.51587 0.52146 0.52433 0.53658 0.55513 0.55826 0.56885 0.57297 0.58171 0.61079 0.63379 0.63829 0.64258 0.64363 0.65921 0.66515 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 N 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 1.13276 0.85881 0.99227 0.92887 1.35476 0.88878 1.04290 0.43275 0.19171 0.36785 1.13275 0.85884 0.98923 0.93262 0.94569 1.30473 1.04131 0.22289 0.40889 0.37927 1.15975 0.83029 0.88717 0.75123 1.12034 0.97604 0.83017 0.19019 -0.00385 0.28416 1.15981 0.83022 0.89328 0.76484 0.92376 1.16545 0.81659 -0.10378 0.27260 0.27953 1.15969 0.83045 0.89469 0.65425 0.97387 0.96468 0.96172 0.13510 0.08964 0.31077 1.17434 0.81375 0.75821 0.43871 0.92601 0.92182 0.76350 -0.12398 -0.26423 0.21266 1.17432 0.81383 0.75158 0.45204 0.93089 0.89403 0.78788 -0.13906 -0.19924 0.21771 1.17435 0.81371 0.75743 0.47645 0.92613 0.87057 0.78220 0.10645 0.06435 0.22450 1.17434 0.81379 0.75919 0.43754 0.89194 0.91500 0.78437 -0.00482 0.07198 0.22336 1.17438 0.81382 0.75824 0.43863 0.84074 0.87921 0.84801 -0.06771 -0.18478 0.23154 1.17439 0.81385 0.75875 0.61301 0.91523 0.98570 0.70761 0.21321 0.17957 0.18836 1.17441 0.81398 0.75967 0.55252 0.95387 0.93686 0.71337 0.14649 0.02381 0.21301 1.17441 0.81399 0.76037 0.54478 0.91408 0.97598 0.71380 -0.00539 0.20559 0.20378 1.17439 0.81409 0.75603 0.52701 0.93701 0.92969 0.74690 0.08248 -0.03019 0.23946 1.17441 0.81410 0.75813 0.52282 0.94825 0.91786 0.74040 0.08900 -0.03739 0.24083 1.17443 0.81412 0.77160 0.50481 0.88187 0.96034 0.73762 0.14232 0.16473 0.21476 1.17445 0.81413 0.77299 0.50692 0.92103 0.91898 0.73485 0.14187 0.15759 0.21526 0.50040 0.18016 0.50627 0.17802 0.50813 0.18691 0.51230 0.24930 0.51244 0.24899 0.51575 0.23380 0.51512 0.23336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C H H H H H H H -0.191472 -0.216218 -0.025492 -0.002309 0.025138 0.379210 0.316017 -0.196147 -0.066687 0.267931 -0.549691 -0.287995 -0.301391 -0.176868 -0.168427 -0.366605 -0.358059 0.319442 0.315715 0.304952 0.238399 0.238575 0.250450 0.251529 0.00000 -9.68000749e-01 1.85269640e+00 3.62454235e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4604 4.7091 0.0009 5.3131 -88.4986 -102.5390 -98.3365 10.2552 0.0127 0.0093 7.9595 -6.0810 -1.8784 10.2552 0.0127 0.0093 -88.3754 66.6022 0.0154 1.0485 56.4064 0.0709 5.8882 -7.7272 -0.0373 0.0031 -2659.1497 -1985.7457 -100.8789 127.9592 0.3833 140.2961 0.1877 0.1432 -0.0051 -846.7385 -537.6876 -357.1669 -0.0553 0.0003 -11.0405 0 -775.1216009 7.273E-9 3.284E-4 5.917666,-4.521091,-1.396575,7.6244747,0.0094651,0.0069061 C01 [X(C12H7N3O2)] -0.9680007 1.8526964 0.0003625 @ 0.000497985 0.000616258 -0.000014369 -0.000539364 -0.000238182 -0.000015571 0.000004585 0.000020395 -0.000001013 -0.000086614 0.000179464 -0.000000556 -0.000514717 0.000194532 0.000043770 -0.000046487 -0.000097650 0.000000041 -0.000632038 0.000389929 -0.000000328 0.000331558 0.000072430 -0.000000958 -0.000064353 0.000009288 -0.000001208 0.001626877 -0.001422396 -0.000012960 -0.000744457 0.000196477 0.000000234 0.000015181 -0.000047371 0.000001228 0.000033170 -0.000014464 0.000001187 0.000285679 -0.000141721 -0.000002333 0.000006142 0.000294529 -0.000000602 -0.000187828 0.000151606 0.000002425 0.000119483 -0.000424638 0.000001820 -0.000061936 0.000188656 -0.000000932 0.000001853 0.000070897 -0.000000138 -0.000044118 -0.000025126 0.000000107 0.000004844 0.000043674 0.000000878 -0.000026869 0.000025128 -0.000000243 -0.000021037 -0.000023059 0.000000133 0.000042463 -0.000018657 -0.000000613 218.14729999999992 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000277475 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11141.inp" -scrdir="/scratch/" chk=000277475-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 000277475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001575 0.000336 0.018019 0.003033 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.167048e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1089.6117085449 184 436 184 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268270 0.000000 6.154082 5.326819 0.000000 4.871919 6.020438 4.894107 0.000000 1.290690 1.293443 5.073509 4.836539 0.000000 5.028526 5.162937 2.411942 2.482764 4.350561 0.000000 3.738465 2.924178 2.484049 4.291767 2.597066 2.527365 0.000000 4.869544 4.364412 1.379681 3.792821 3.883140 1.457592 1.449340 0.000000 4.121310 4.857804 3.727134 1.387384 3.781211 1.435045 2.906245 2.498919 0.000000 2.393454 2.411681 3.769565 3.691408 1.499060 2.855248 1.457976 2.477493 2.455941 0.000000 2.688931 3.613916 4.236036 2.410738 2.431986 2.477901 2.492521 2.858074 1.434321 1.386899 0.000000 4.407709 2.810010 2.843373 5.723486 3.123488 3.804632 1.433033 2.453821 4.336940 2.580454 3.835453 0.000000 6.400163 6.578062 2.837231 2.865515 5.772883 1.425472 3.844694 2.527549 2.451980 4.279689 3.765731 4.981294 0.000000 5.800603 4.155445 2.433424 6.490956 4.520443 4.235488 2.449754 2.778782 5.126683 3.829053 4.938929 1.400325 5.115359 0.000000 6.893119 7.468245 4.235969 2.451502 6.499592 2.432123 4.958493 3.787437 2.774104 5.071576 4.208373 6.215366 1.400033 6.473182 0.000000 6.516148 5.223818 1.349446 6.103632 5.303005 3.653353 2.809059 2.345587 4.842583 4.260732 5.062496 2.437169 4.186395 1.421388 5.585386 0.000000 6.195622 7.183020 5.053621 1.350467 6.060593 2.786453 5.093515 4.242116 2.334686 4.789324 3.634765 6.482089 2.441957 7.020897 1.429740 6.370730 0.000000 2.299061 3.892426 5.328354 2.609292 2.601985 3.459709 3.481880 3.950702 2.179726 2.156401 1.092653 4.732045 4.629474 5.926564 4.821727 6.136655 3.954296 0.000000 4.085620 2.087067 3.932277 6.361508 2.819375 4.701106 2.184775 3.448729 5.001652 2.842286 4.218692 1.088914 5.961744 2.170771 7.132783 3.433034 7.257100 4.942770 0.000000 7.182536 7.065901 2.483442 3.958160 6.415608 2.170325 4.183614 2.742012 3.439075 4.921228 4.643006 5.081482 1.092921 4.911192 2.193252 3.757260 3.454404 5.585390 6.135668 0.000000 6.499053 4.601425 3.409380 7.575586 5.208850 5.328009 3.447824 3.872019 6.205249 4.740996 5.935640 2.170741 6.169271 1.093940 7.540393 2.184894 8.113956 6.880602 2.514402 5.888708 0.000000 7.983800 8.539354 4.920394 3.420381 7.589386 3.437114 5.955707 4.697289 3.867132 6.151765 5.301095 7.149667 2.177531 7.271595 1.094223 6.249794 2.187581 5.885929 8.108389 2.557212 8.308181 0.000000 7.608633 6.245515 2.081139 6.974775 6.387237 4.493030 3.904674 3.321691 5.781237 5.354708 6.115056 3.436377 4.759126 2.195657 6.144423 1.095913 7.090582 7.197539 4.350893 4.105316 2.531669 6.661976 0.000000 6.898983 8.092915 6.131615 2.079421 6.915958 3.882557 6.151154 5.337652 3.315468 5.736398 4.488820 7.553276 3.437366 8.116391 2.197141 7.456501 1.096237 4.604217 8.297657 4.372284 9.209642 2.522800 8.151656 0.000000 C12H7N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:15,14,13,12,17,16,11,6,7,9,10,8,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;;;s3s6s7;s4s6;s5s7;s9s10;s7;s6;s12;s13;s3s14;s4s15;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6702493 0.4434518 0.2668789 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= 6786 NPrTT= 35889 LenC2= 6191 LenP2D= 21323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.94D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 179 179 179 179 179 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.807264000711 -774.907105327264 -0.099841326552 -775.020309924764 -0.113204597500 -771.685752230008 3.334557694756 -774.596665713019 -2.910913483011 -775.082801720342 -0.486136007323 -775.090759356735 -0.007957636393 -775.121008468277 -0.030249111542 -775.121460896364 -0.000452428087 -775.121570786513 -0.000109890148 -775.121588420840 -0.000017634327 -775.121589787247 -0.000001366407 -775.121599295838 -0.000009508591 -775.121598928309 0.000000367529 -775.121599254492 -0.000000326183 -775.121599405633 -0.000000151141 -775.121599577494 -0.000000171861 -775.121599579847 -0.000000002353 -775.121599579898 -0.000000000052 -775.121599579936 -0.000000000037 -775.121599579937 -0.000000000002 -775.121599580 21 7.716102246461e+02 -3.986208389558e+03 1.349864856787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 402653184 MDV= 257681801 LenX= 257681801 LenY= 257647504 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021770. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.74D-15 1.33D-09 XBig12= 9.95D+02 2.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 4.13D+02 5.16D+00. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 2.02D+00 1.44D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 2.36D-03 5.41D-03. 69 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 6.54D-07 7.73D-05. 20 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 6.16D-11 8.54D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 1.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 379 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.826 16.249 199.607 -0.029 -0.026 58.116 591.204 56.992 490.120 -0.176 -0.214 88.877 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1284.300S 2018-03-20T14:55:41.000+01:00 -18.80830 -18.80665 -14.22045 -14.02542 -14.02511 -9.99374 -9.97998 -9.97520 -9.96650 -9.96317 -9.96261 -9.95471 -9.94961 -9.94329 -9.94256 -9.94224 -9.93965 -1.11757 -0.96096 -0.90076 -0.88985 -0.81580 -0.77190 -0.75155 -0.73336 -0.71333 -0.66172 -0.62230 -0.61209 -0.58092 -0.56783 -0.51971 -0.50650 -0.49934 -0.47975 -0.47628 -0.46585 -0.44798 -0.44412 -0.43739 -0.41165 -0.40885 -0.40410 -0.37998 -0.37528 -0.37340 -0.35744 -0.34775 -0.32829 -0.30367 -0.28831 -0.27572 -0.26684 -0.25170 -0.24483 -0.24443 -0.23084 -0.22902 -0.15172 -0.10761 -0.10100 -0.06841 -0.04524 -0.00198 0.04301 0.04868 0.08911 0.09734 0.10786 0.11427 0.11785 0.11797 0.12573 0.14071 0.14787 0.15828 0.16618 0.17080 0.18720 0.19466 0.20611 0.21927 0.22085 0.22730 0.22948 0.24385 0.25517 0.25718 0.26816 0.27253 0.28196 0.29868 0.30064 0.30805 0.31163 0.31798 0.32081 0.32760 0.33730 0.34275 0.34770 0.35046 0.36002 0.36640 0.37857 0.38031 0.39228 0.40295 0.40694 0.40821 0.41504 0.41767 0.46074 0.46707 0.47250 0.49775 0.51586 0.52146 0.52432 0.53660 0.55513 0.55825 0.56883 0.57297 0.58170 0.61080 0.63376 0.63828 0.64259 0.64363 0.65921 0.66515 0.67718 0.71317 0.72945 0.73248 0.75019 0.77585 0.79649 0.83659 0.84169 0.86882 0.88678 0.91608 0.92806 0.94105 0.96158 0.98266 0.99351 1.01085 1.05517 1.08162 1.10672 1.12682 1.14092 1.15936 1.20438 1.24671 1.28245 1.33422 1.38072 1.38249 1.42081 1.45666 1.47917 1.56063 1.76295 22.22647 22.42814 22.45343 22.51992 22.54753 22.58227 22.59751 22.65199 22.67524 22.71355 22.71865 22.75884 31.33339 31.51583 31.52627 41.44561 41.55551 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N N N C C C C C C C C C C C C H H H H H H H -0.191461 -0.216210 -0.025568 -0.002345 0.025081 0.379182 0.315881 -0.196083 -0.066554 0.268177 -0.549838 -0.288092 -0.301407 -0.176911 -0.168412 -0.366579 -0.358034 0.319482 0.315792 0.304952 0.238403 0.238561 0.250455 0.251528 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 O N N N C C C C C C C C C C C C -0.191461 -0.216210 -0.025568 -0.002345 0.025081 0.379182 0.315881 -0.196083 -0.066554 0.268177 -0.230356 0.027700 0.003545 0.061492 0.070149 -0.116124 -0.106506 0.00000 -1.12220176e+00 1.76360132e+00 3.62384501e-04 2.50826089e+02 1.62490893e+01 1.99607191e+02 -2.91609944e-02 -2.63128382e-02 5.81160795e+01 -19.9412 -4.0713 -0.0008 -0.0006 0.0002 5.7852 6.5203 71.5869 101.3429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.1652 71.5670 101.3428 127.5000 205.5624 244.2905 247.3477 276.5651 321.4031 387.4485 407.8769 413.4870 431.8323 471.3576 507.8680 546.5880 593.0997 596.8374 607.4291 623.6786 696.8595 703.6908 718.0332 766.3642 790.7751 799.2257 826.0518 849.3708 886.2080 937.1762 957.3004 960.1516 967.5864 993.7578 1011.0328 1015.9379 1036.3031 1055.7339 1076.8612 1134.4948 1167.5763 1182.5975 1204.8933 1243.5272 1248.2657 1302.1725 1342.4369 1346.5341 1348.9945 1385.6857 1401.0137 1410.1272 1438.1551 1475.7206 1502.1007 1542.0304 1576.2177 1586.3388 1602.3958 3133.5329 3133.7228 3160.8528 3167.9064 3182.0887 3188.8317 3215.5089 14.5783 5.8403 5.0182 5.0483 8.4603 4.2193 5.9029 5.7170 10.5823 11.0534 7.7149 4.5164 4.3230 7.1349 3.1670 4.4281 8.7751 3.8256 7.7874 6.4489 7.1648 7.6123 8.0349 4.1105 7.4037 1.5738 1.4993 2.8438 5.3769 6.5374 1.4140 1.4205 1.4682 7.0898 1.3504 1.3621 2.3636 2.3844 2.5714 1.3157 1.3980 5.7068 1.7454 3.1465 2.0066 4.4831 4.3751 3.7647 2.6544 2.9448 2.9942 2.2479 3.3453 4.3737 4.3122 6.9353 6.3931 7.0402 8.2243 1.0900 1.0897 1.0919 1.0951 1.0982 1.0918 1.0945 0.0032 0.0176 0.0304 0.0484 0.2106 0.1484 0.2128 0.2576 0.6441 0.9776 0.7562 0.4549 0.4750 0.9340 0.4813 0.7795 1.8187 0.8029 1.6929 1.4780 2.0499 2.2209 2.4407 1.4224 2.7278 0.5923 0.6028 1.2088 2.4880 3.3829 0.7635 0.7715 0.8099 4.1252 0.8133 0.8283 1.4955 1.5658 1.7569 0.9977 1.1229 4.7024 1.4929 2.8667 1.8422 4.4788 4.6454 4.0218 2.8460 3.3315 3.4628 2.6336 4.0766 5.6118 5.7325 9.7163 9.3582 10.4383 12.4420 6.3059 6.3052 6.4277 6.4753 6.5517 6.5412 6.6674 0.1239 0.6075 3.1915 1.4327 0.0748 5.6737 7.9150 5.0711 1.0014 1.0937 1.6638 0.1302 0.0651 2.0852 4.3590 1.1729 4.9037 3.5164 9.1202 4.7362 3.8671 4.0164 8.9778 10.9533 26.1282 59.7392 31.8837 11.1855 1.2322 16.9629 2.5842 4.5074 16.8908 1.7156 2.6653 1.8326 1.3007 2.3361 11.9441 9.1159 3.1609 339.5960 31.2861 7.9134 17.2862 3.9671 7.3796 67.4198 33.1716 30.2193 15.7758 20.4767 13.1862 28.6613 28.7365 1.2420 6.7449 2.4482 10.4024 14.2661 17.9573 15.2497 18.2961 11.9760 11.1195 11.4953 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.61 0.00 0.00 -0.70 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.21 0.00 0.00 -0.07 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 0.21 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.25 0.00 0.00 0.09 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.14 0.00 0.00 -0.07 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.25 0.00 0.00 -0.19 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 -0.35 0.00 0.00 0.43 0.00 0.00 -0.32 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