Gaussian 09 GINC-KIMIK2156 CBGUSER 000005699 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1237.inp" -scrdir="/scratch/" chk=000005699.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 10 21 9 15 22 15 6 8 16 7 10 9 11 12 15 12 13 14 17 18 14 19 20 1.3633 0.9727 1.2244 1.3493 0.981 1.2175 1.4005 1.3692 1.0113 1.4074 1.3982 1.4882 1.3971 1.3398 1.4653 1.4897 1.3962 1.3945 1.0861 1.0834 1.3953 1.087 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 6 6 8 5 5 7 6 6 9 5 5 12 2 2 7 1 1 6 7 7 14 8 8 9 10 10 14 11 11 13 3 3 4 1 3 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 21 22 8 16 16 7 10 10 9 11 11 12 15 15 7 12 12 6 13 13 14 17 17 9 18 18 14 19 19 13 20 20 4 8 8 109.0724 112.0845 121.0703 119.6541 119.2756 119.8143 121.1638 119.0219 118.9257 120.7885 120.2858 124.7832 118.075 117.1417 121.735 120.7755 117.4894 120.6892 119.0728 120.238 119.4618 121.3868 119.1514 117.917 124.5352 117.5478 120.2567 120.6769 119.0664 120.2331 119.8897 119.8772 125.9184 109.5843 124.4974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 22 8 8 16 16 6 6 16 16 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 15 15 5 5 12 12 2 2 7 7 1 1 6 6 7 7 17 17 10 10 19 19 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 15 15 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 13 4 8 7 10 7 10 12 15 12 15 9 11 9 11 1 13 1 13 2 12 2 12 14 17 14 17 9 18 9 18 3 4 3 4 8 18 8 18 14 19 14 19 13 20 13 20 11 20 11 20 -179.9881 -0.0309 0.012 179.9978 0.0623 -179.9804 179.9779 -0.0648 -0.0467 -179.9715 -179.9625 0.1127 -0.0283 179.9481 -179.9865 -0.0101 -0.0003 -179.9571 179.9573 0.0006 -179.9542 -0.0197 0.0693 -179.9962 0.0097 -179.9933 179.9857 -0.0172 -0.0041 -179.9745 179.9213 -0.0491 -0.0495 179.9366 -179.98 0.006 179.9714 -0.0562 0.0362 -179.9914 -179.9482 0.0291 0.0093 179.9866 0.0003 -179.9891 -179.9968 0.0138 -0.0098 179.9796 -179.9874 0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 132 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5011 LenP2D= 17510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.89D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00912 0.01225 0.01240 0.01582 0.01661 0.01818 0.01865 0.01923 0.01983 0.02043 0.02129 0.02138 0.02144 0.02145 0.02151 0.02157 0.02178 0.02362 0.02442 0.13139 0.16000 0.16000 0.16000 0.16054 0.16154 0.16414 0.21950 0.22533 0.23599 0.23713 0.23931 0.24948 0.25000 0.25000 0.25212 0.25301 0.30042 0.31087 0.33282 0.35110 0.35245 0.35262 0.35628 0.36125 0.39814 0.42192 0.43186 0.44825 0.45539 0.45852 0.46267 0.46779 0.49749 0.51409 0.52266 0.52857 0.53437 0.56599 0.88908 0.96378 RFO step: Lambda=-1.42132001D-05. 1 2 3 0.00155963 0.00000178 0.00000000 0.00000133 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.66208 1.86665 2.41785 2.65774 1.87731 2.36055 2.63089 2.61850 1.93659 2.69480 2.69469 2.82326 2.68365 2.62105 2.81764 2.76799 2.64843 2.65328 2.06803 2.06555 2.69007 2.07409 2.06864 1.95235 1.92170 2.10816 2.08285 2.09218 2.10755 2.08084 2.09479 2.09517 2.07817 2.10985 2.12374 2.04610 2.11335 2.13405 2.14337 2.00577 1.99733 2.18583 2.10003 2.10191 2.04987 2.13140 2.12599 2.08100 2.07620 2.08727 2.09635 2.09957 2.10420 2.09860 2.08039 2.14293 1.93414 2.20611 3.14147 -0.00010 -0.00015 -3.14148 0.00009 -3.14142 3.14146 -0.00005 -0.00010 3.14141 -3.14147 0.00004 0.00015 -3.14150 -3.14152 0.00001 -0.00005 3.14152 -3.14156 0.00001 -3.14093 -0.00036 0.00073 3.14129 -0.00002 -3.14156 3.14151 -0.00003 -0.00014 3.14154 3.14153 0.00002 -0.00027 -3.14158 3.14125 -0.00006 3.14092 -0.00076 0.00036 -3.14131 3.14155 -0.00003 -0.00002 3.14158 0.00002 -3.14156 3.14155 -0.00002 0.00000 3.14158 3.14159 -0.00002 -0.00004 -0.00030 -0.00034 0.00070 -0.00024 -0.00139 -0.00006 -0.00029 -0.00023 -0.00018 -0.00004 -0.00030 0.00017 -0.00019 -0.00150 0.00044 -0.00034 -0.00070 -0.00013 -0.00025 0.00044 -0.00023 -0.00007 -0.00007 -0.00052 -0.00012 0.00003 0.00009 0.00015 0.00001 -0.00016 -0.00016 0.00022 -0.00005 0.00034 -0.00013 -0.00021 0.00000 -0.00026 0.00026 0.00054 -0.00055 0.00001 -0.00011 0.00014 -0.00003 -0.00046 0.00020 0.00026 0.00004 0.00027 -0.00031 0.00001 0.00006 -0.00007 0.00027 -0.00065 0.00038 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 -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 0.00027 0.00002 0.00032 0.00062 0.00013 -0.00007 -0.00016 0.00008 -0.00005 -0.00018 0.00027 -0.00044 0.00015 0.00002 -0.00050 -0.00054 -0.00045 -0.00044 0.00002 0.00003 0.00015 -0.00011 -0.00004 -0.00008 -0.00028 -0.00003 -0.00008 0.00011 0.00010 0.00005 -0.00015 -0.00009 -0.00007 0.00017 -0.00026 0.00034 -0.00008 -0.00019 0.00004 0.00015 -0.00034 0.00011 0.00023 0.00008 -0.00034 0.00025 0.00014 -0.00073 0.00059 -0.00019 0.00019 -0.00001 0.00010 0.00004 -0.00014 -0.00075 0.00050 0.00025 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 0.00005 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00005 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00018 -0.00052 -0.00016 0.00160 -0.00040 -0.00138 -0.00017 -0.00053 -0.00047 -0.00028 0.00005 -0.00082 0.00050 -0.00004 -0.00393 0.00144 -0.00065 -0.00148 -0.00034 -0.00071 0.00116 -0.00060 -0.00016 -0.00004 -0.00312 -0.00060 0.00012 0.00048 0.00064 -0.00008 -0.00056 -0.00058 0.00085 -0.00027 0.00125 -0.00056 -0.00070 -0.00001 -0.00100 0.00101 0.00202 -0.00199 -0.00003 -0.00052 0.00064 -0.00012 -0.00173 0.00056 0.00117 0.00023 0.00173 -0.00197 0.00003 0.00042 -0.00044 0.00073 -0.00236 0.00163 0.00008 -0.00001 0.00052 -0.00058 -0.00045 -0.00067 0.00012 -0.00011 0.00045 0.00060 -0.00012 0.00003 -0.00063 -0.00035 -0.00041 -0.00012 0.00019 0.00028 -0.00003 0.00006 -0.00274 0.00161 -0.00303 0.00132 0.00010 -0.00008 0.00039 0.00021 0.00067 0.00031 0.00051 0.00014 0.00063 -0.00053 0.00078 -0.00037 0.00273 0.00309 -0.00164 -0.00128 0.00012 0.00008 0.00003 -0.00002 -0.00002 -0.00008 0.00017 0.00011 -0.00004 0.00002 0.00000 0.00006 0.00045 -0.00050 0.00016 0.00222 -0.00027 -0.00145 -0.00033 -0.00045 -0.00052 -0.00046 0.00032 -0.00127 0.00065 -0.00002 -0.00443 0.00089 -0.00110 -0.00192 -0.00032 -0.00068 0.00131 -0.00071 -0.00020 -0.00012 -0.00340 -0.00063 0.00004 0.00059 0.00074 -0.00003 -0.00071 -0.00067 0.00078 -0.00011 0.00100 -0.00022 -0.00078 -0.00020 -0.00096 0.00115 0.00168 -0.00188 0.00020 -0.00044 0.00030 0.00013 -0.00159 -0.00017 0.00176 0.00005 0.00193 -0.00197 0.00012 0.00046 -0.00058 -0.00003 -0.00185 0.00188 0.00008 -0.00001 0.00052 -0.00057 -0.00045 -0.00067 0.00013 -0.00009 0.00044 0.00059 -0.00013 0.00001 -0.00062 -0.00034 -0.00040 -0.00012 0.00018 0.00027 -0.00004 0.00005 -0.00269 0.00158 -0.00297 0.00129 0.00010 -0.00008 0.00038 0.00020 0.00066 0.00030 0.00051 0.00015 0.00063 -0.00051 0.00078 -0.00036 0.00268 0.00304 -0.00161 -0.00126 0.00013 0.00008 0.00003 -0.00002 -0.00002 -0.00008 0.00017 0.00011 -0.00004 0.00001 0.00000 0.00006 2.66253 1.86615 2.41801 2.65996 1.87704 2.35910 2.63056 2.61804 1.93607 2.69434 2.69501 2.82199 2.68430 2.62103 2.81321 2.76888 2.64733 2.65136 2.06771 2.06487 2.69138 2.07338 2.06844 1.95223 1.91830 2.10752 2.08289 2.09277 2.10829 2.08081 2.09408 2.09450 2.07894 2.10974 2.12473 2.04588 2.11257 2.13385 2.14241 2.00692 1.99901 2.18395 2.10023 2.10148 2.05017 2.13153 2.12440 2.08083 2.07795 2.08731 2.09827 2.09760 2.10432 2.09906 2.07980 2.14291 1.93229 2.20799 3.14156 -0.00011 0.00036 3.14113 -0.00035 3.14110 3.14159 -0.00014 0.00034 -3.14118 3.14158 0.00006 -0.00046 3.14135 3.14127 -0.00011 0.00013 -3.14139 3.14159 0.00006 3.13956 0.00121 -0.00225 -3.14060 0.00008 3.14154 -3.14130 0.00017 0.00052 -3.14135 -3.14115 0.00017 0.00036 3.14110 -3.14116 -0.00043 -3.13959 0.00228 -0.00125 3.14062 -3.14151 0.00005 0.00001 3.14156 0.00000 3.14155 -3.14146 0.00009 -0.00004 -3.14159 -3.14159 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001504 0.000285 0.006897 0.001560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227967e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 13 13 14 10 21 9 15 22 15 6 8 16 7 10 9 11 12 15 12 13 14 17 18 14 19 20 1.4087 0.9878 1.2795 1.4064 0.9934 1.2492 1.3922 1.3856 1.0248 1.426 1.426 1.494 1.4201 1.387 1.491 1.4648 1.4015 1.4041 1.0944 1.093 1.4235 1.0976 1.0947 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0015|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001 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 10 15 6 6 8 5 5 7 6 6 9 5 5 12 2 2 7 1 1 6 7 7 14 8 8 9 10 10 14 11 11 13 3 3 4 1 3 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 21 22 8 16 16 7 10 10 9 11 11 12 15 15 7 12 12 6 13 13 14 17 17 9 18 18 14 19 19 13 20 20 4 8 8 111.8617 110.1054 120.7884 119.3386 119.8729 120.7538 119.2234 120.0228 120.0443 119.0703 120.8854 121.6811 117.233 121.0858 122.2719 122.8061 114.922 114.4384 125.2387 120.3229 120.4308 117.4489 122.1202 121.8103 119.2324 118.9573 119.5917 120.1117 120.2966 120.5615 120.2411 119.1974 122.781 110.818 126.401 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004 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 21 21 22 22 8 8 16 16 6 6 16 16 5 5 10 10 5 5 7 7 6 6 11 11 6 6 9 9 5 5 15 15 5 5 12 12 2 2 7 7 1 1 6 6 7 7 17 17 10 10 19 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 10 10 15 15 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 13 4 8 7 10 7 10 12 15 12 15 9 11 9 11 1 13 1 13 2 12 2 12 14 17 14 17 9 18 9 18 3 4 3 4 8 18 8 18 14 19 14 19 13 20 13 20 11 20 11 179.9932 -0.0056 -0.0087 180.0065 0.0053 180.0099 179.9925 -0.0029 -0.006 -180.0104 180.0069 0.0025 0.0088 180.0053 180.0041 0.0006 -0.0029 -180.004 180.0017 0.0006 180.0379 -0.0209 0.0416 -180.0173 -0.0013 180.0016 -180.0049 -0.002 -0.0079 -180.0032 -180.0033 0.0014 -0.0152 180.0007 -180.0196 -0.0037 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13219 0.85955 0.94181 0.88177 1.15905 1.01496 1.31989 0.36509 0.23633 0.52363 1.13243 0.85925 0.97003 0.84461 1.33661 1.08227 0.98737 0.44628 0.20565 0.35544 1.13224 0.85948 0.94687 0.87096 1.15200 1.06743 1.27208 0.36974 0.25751 0.51397 1.13248 0.85919 0.97622 0.84026 1.15622 1.22202 1.02089 0.26008 0.36845 0.35912 1.15902 0.83120 0.82045 0.74024 0.97293 1.01995 1.16215 0.08765 0.19587 0.44406 1.17423 0.81382 0.75864 0.29919 0.83300 0.95359 0.84255 0.03584 -0.04157 0.20543 1.17428 0.81377 0.75400 0.44298 0.93939 0.90169 0.80055 -0.06145 -0.21812 0.23540 1.17426 0.81395 0.76790 0.28588 0.86287 0.94390 0.82963 -0.06537 -0.04025 0.21682 1.17447 0.81382 0.78445 0.30624 0.92712 0.87927 0.72632 0.01987 0.07582 0.17708 1.17429 0.81390 0.77067 0.26566 0.96812 0.77734 0.84473 -0.03620 0.00252 0.19715 1.17432 0.81402 0.75115 0.55504 0.91458 0.96686 0.75881 0.07545 0.18051 0.21748 1.17431 0.81396 0.74878 0.57834 0.93761 0.93550 0.77064 0.17112 0.07743 0.22466 1.17428 0.81409 0.74649 0.54084 0.90837 0.94023 0.80912 0.06041 0.15962 0.27275 1.17436 0.81410 0.75439 0.51672 0.95250 0.91558 0.76036 0.14119 -0.04780 0.23887 1.17447 0.81388 0.80674 0.15094 0.94694 0.81150 0.75127 0.15268 0.09764 0.16180 0.48371 0.14374 0.51273 0.20292 0.50683 0.19152 0.51749 0.26088 0.51926 0.24245 0.48805 0.14015 0.47280 0.12820 2.2041 -7.2066 0.0007 7.5362 -70.2913 -86.9264 -87.3490 2.7522 0.0084 0.0014 11.2309 -5.4042 -5.8267 2.7522 0.0084 0.0014 54.5294 -76.1065 -0.0017 4.6945 -66.0961 0.0200 -10.9642 2.6799 0.0166 0.0194 -2495.4586 -1317.1465 -86.8416 156.4727 0.1375 -52.7294 -0.0078 -0.0290 -0.0088 -430.3417 -479.3070 -229.2843 -0.0668 -0.0080 1.8616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079419 0.000000 4.418047 6.044041 0.000000 6.144648 5.252274 2.332548 0.000000 2.689320 4.167018 2.626258 3.636285 0.000000 2.383271 3.704542 4.014490 4.849027 1.392208 0.000000 3.707704 2.431126 4.959274 5.187863 2.449938 1.426028 0.000000 4.073713 3.664366 2.385737 2.448288 1.385649 2.415196 2.830898 0.000000 4.910819 1.279469 4.874197 4.417667 2.887562 2.529616 1.494006 2.492198 0.000000 1.408711 4.898967 4.808171 6.064431 2.431068 1.425971 2.470186 3.708819 3.837712 0.000000 4.233983 2.909370 6.319387 6.598390 3.733556 2.453219 1.420128 4.250200 2.535158 2.829527 0.000000 4.978238 2.411086 3.686461 2.954091 2.421263 2.826761 2.494363 1.387000 1.464758 4.252220 3.815048 0.000000 2.495377 5.144446 6.190064 7.292324 3.714004 2.452655 2.847156 4.867319 4.341128 1.401489 2.455672 5.127020 0.000000 3.770266 4.311991 6.833856 7.515950 4.216465 2.824388 2.451119 5.078574 3.822754 2.441509 1.404055 4.944149 1.423523 0.000000 4.899030 4.917362 1.406417 1.249151 2.456437 3.753783 4.320724 1.491030 3.864898 4.884155 5.738997 2.506493 6.160842 6.515060 0.000000 2.300132 5.191771 2.209868 3.864305 1.024799 2.094413 3.372301 2.093988 3.912331 2.614197 4.545399 3.341954 4.009599 4.793587 2.615180 0.000000 5.326654 2.564759 7.100932 7.073832 4.601432 3.430537 2.155724 4.876260 2.709393 3.923513 1.094355 4.151356 3.460695 2.191558 6.357064 5.489750 0.000000 6.028035 2.689809 4.075178 2.660092 3.400643 3.919258 3.496402 2.144585 2.211463 5.344252 4.725963 1.093042 6.204363 5.940093 2.709969 4.231116 4.889212 0.000000 2.772232 6.221472 6.927513 8.226640 4.599372 3.448729 3.944708 5.838785 5.438688 2.170766 3.448681 6.193989 1.097562 2.192590 7.054319 4.717723 4.371194 7.277783 0.000000 4.665190 4.984527 7.927107 8.579075 5.311048 3.919032 3.444363 6.151490 4.705191 3.427523 2.172066 5.929637 2.178321 1.094679 7.599121 5.869846 2.537315 6.882156 2.511236 0.000000 0.987790 6.876336 5.301441 7.113805 3.675337 3.241341 4.457788 5.060418 5.761028 1.999125 4.743794 5.932390 2.595196 4.002748 5.865764 3.254079 5.831003 6.993304 2.455128 4.731168 0.000000 5.288890 6.860480 0.993430 2.427072 3.618994 5.007867 5.926618 3.255985 5.741973 5.774079 7.299167 4.460168 7.163543 7.827101 1.981279 3.162112 8.057162 4.670268 7.870937 8.920184 6.124435 0.000000 0.9449787 0.4748988 0.3160620 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= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 28777 LenC2= 5008 LenP2D= 17424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.16D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -739.688368882849 -739.681128506131 0.007240376719 -739.539747286811 0.141381219320 -739.706047038322 -0.166299751511 -739.978905456025 -0.272858417703 -740.003762740031 -0.024857284006 -740.017999557292 -0.014236817261 -740.020310811723 -0.002311254431 -740.020473621979 -0.000162810256 -740.020541112953 -0.000067490975 -740.020545158320 -0.000004045367 -740.020571546903 -0.000026388582 -740.020569900504 0.000001646399 -740.020571844255 -0.000001943751 -740.020571839613 0.000000004642 -740.020571870015 -0.000000030402 -740.020571872733 -0.000000002719 -740.020571872941 -0.000000000208 -740.020571872967 -0.000000000026 -740.020571872968 0.000000000000 -740.020571873 20 7.377539371418e+02 -3.619522569073e+03 1.197842681564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885429. IVT= 102234 IEndB= 102234 NGot= 2818572288 MDV= 2726932840 LenX= 2726932840 LenY= 2726905503 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.67177298e-01 -2.83530460e+00 2.88612794e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.027468270 -0.023141691 -0.000030232 0.015516955 0.073755539 0.000043809 -0.001567074 -0.039476403 -0.000006573 -0.045385705 0.022146840 0.000020901 0.017923177 -0.000107944 -0.000088609 -0.017368300 -0.003887829 0.000043511 -0.015310222 0.007761687 0.000050659 -0.013539090 -0.020495963 0.000079265 -0.025354146 -0.050293770 -0.000163525 0.022629998 0.008542098 0.000034274 0.012331318 0.004478210 -0.000014809 0.041274021 0.034767239 0.000052456 0.002263987 0.000596574 0.000001909 0.007934891 0.009209702 -0.000002001 0.030272764 0.003554499 -0.000051766 -0.002120063 -0.009788822 0.000020246 -0.005216922 0.006083944 0.000003656 -0.005699488 -0.000318904 -0.000001358 0.004209389 -0.007020544 -0.000002945 0.005608661 0.001289515 -0.000004297 0.008457873 -0.012167028 0.000003501 -0.009393756 -0.005486949 0.000011925 0.073755539 0.017912804 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -740.040920152828 -740.041036097215 -0.000115944387 -740.040933120931 0.000102976284 -740.041079993477 -0.000146872546 -740.041092011290 -0.000012017814 -740.041085230712 0.000006780578 -740.041083706947 0.000001523766 -740.041085486949 -0.000001780002 -740.041085484775 0.000000002174 -740.041085516689 -0.000000031913 -740.041085528053 -0.000000011365 -740.041085528195 -0.000000000141 -740.041085528231 -0.000000000037 -740.041085528247 -0.000000000015 -740.041085528 14 7.366860451011e+02 -3.591583228766e+03 1.184519723690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93885429. IVT= 102234 IEndB= 102234 NGot= 2818572288 MDV= 2726932840 LenX= 2726932840 LenY= 2726905503 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.837358 -18.825014 -18.790228 -18.728457 -14.070986 -10.065544 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105.843464 7.366860451011D+02 PT686S 2017-04-14T01:22:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C H H H H H H H -0.434280 -0.219951 -0.442278 -0.194940 -0.433525 0.125283 0.217509 0.210415 0.115538 0.221829 -0.408217 -0.432334 -0.426200 -0.220267 0.132152 0.372555 0.284349 0.301650 0.221626 0.238290 0.371796 0.399000 0.00000 -10.06554 -9.99473 -9.98961 -9.97798 -9.97725 -9.93383 -9.93064 -9.92540 -9.92231 -9.91472 -1.04142 -1.00218 -0.96239 -0.92587 -0.91467 -0.79703 -0.74497 -0.71777 -0.69046 -0.64992 -0.60614 -0.57814 -0.57421 -0.53569 -0.51335 -0.50718 -0.46130 -0.44196 -0.43584 -0.43323 -0.42309 -0.41934 -0.40312 -0.39147 -0.36879 -0.36301 -0.36023 -0.34725 -0.33316 -0.32926 -0.32393 -0.30615 -0.30113 -0.26005 -0.25800 -0.22605 -0.19878 -0.18941 -0.11822 -0.07201 -0.04270 -0.00728 0.00097 0.01441 0.04215 0.06781 0.08937 0.12238 0.12345 0.12645 0.13269 0.14208 0.14708 0.14937 0.17394 0.19026 0.19646 0.20734 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13226 0.85951 0.94264 0.89900 1.15873 0.98312 1.32301 0.39792 0.23469 0.53484 1.13254 0.85916 0.97410 0.86908 1.32714 1.04174 0.99315 0.45980 0.22912 0.37089 1.13233 0.85943 0.94864 0.89145 1.13685 1.04482 1.27242 0.37154 0.27898 0.52443 1.13256 0.85912 0.98067 0.85266 1.12089 1.23181 1.01550 0.25294 0.39174 0.36653 1.15906 0.83117 0.82260 0.74951 0.97334 1.02132 1.14365 0.08899 0.20883 0.43652 1.17428 0.81383 0.75847 0.34588 0.83088 0.94561 0.83028 0.03785 -0.05372 0.20657 1.17433 0.81381 0.75260 0.46960 0.93312 0.89048 0.79186 -0.07054 -0.22729 0.23853 1.17435 0.81402 0.76529 0.33943 0.84392 0.92160 0.82305 -0.09071 -0.04739 0.22040 1.17451 0.81389 0.78234 0.30217 0.91956 0.86565 0.72526 0.02661 0.06251 0.19004 1.17438 0.81393 0.76808 0.31170 0.95313 0.75496 0.84146 -0.00997 0.00470 0.20793 1.17436 0.81404 0.75172 0.57024 0.90493 0.96369 0.75008 0.07693 0.17485 0.21933 1.17435 0.81398 0.75061 0.58451 0.94472 0.91474 0.76241 0.16247 0.06363 0.23109 1.17433 0.81414 0.74568 0.55093 0.90459 0.92861 0.79949 0.06092 0.11468 0.27034 1.17440 0.81414 0.75395 0.53290 0.94775 0.90016 0.75897 0.13320 -0.04177 0.24369 1.17461 0.81390 0.80464 0.23005 0.92319 0.78867 0.73574 0.13784 0.10024 0.17253 0.47461 0.13928 0.50833 0.20937 0.50439 0.20824 0.51192 0.26201 0.51459 0.25075 0.47872 0.14645 0.46784 0.13234 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 O O O O N C C C C C C C C C C H H H H H H H -0.465715 -0.256726 -0.460892 -0.204437 -0.434995 0.110080 0.233500 0.236038 0.137448 0.179722 -0.400168 -0.402506 -0.363707 -0.217388 0.118596 0.386103 0.282299 0.287368 0.226076 0.234658 0.374831 0.399816 0.00000 9.74749470e-01 -3.00640527e+00 1.37123514e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4776 -7.6415 0.0003 8.0331 -71.9843 -86.9327 -88.1229 1.4128 0.0016 0.0042 10.3623 -4.5861 -5.7762 1.4128 0.0016 0.0042 57.8419 -97.8336 -0.0402 6.4251 -62.3807 -0.0196 -11.2340 1.6417 -0.0099 -0.0060 -2551.3852 -1370.2834 -88.3000 130.2507 -0.0481 -93.4918 0.0370 -0.0920 0.0006 -447.2697 -487.4338 -242.5858 0.0324 -0.0061 -7.8907 0 -740.0410855 4.091E-9 5.077E-4 7.7041327,-3.4096572,-4.2944755,1.0503793,0.0011883,0.0031416 C01 [X(C10H7N1O4)] 0.9747495 -3.0064053 0.0001371 @ 0.000577612 -0.000311993 0.000000012 -0.000159765 -0.000318007 0.000049150 0.000422644 -0.001022872 0.000010414 0.001158319 -0.000762779 0.000011960 -0.000378991 -0.000311070 -0.000000741 -0.000187868 0.000388923 0.000000454 -0.000029323 -0.000167666 0.000039584 -0.000371373 -0.000804543 0.000009139 0.000886668 -0.000224892 -0.000128969 -0.000254577 0.000394848 -0.000002985 0.000579899 -0.000095892 0.000004465 -0.001234025 0.000318623 0.000044509 -0.000464951 -0.001164118 -0.000000031 -0.000270832 0.000952037 -0.000001096 -0.000459057 0.002394660 -0.000034332 0.000070912 0.000223715 0.000000948 0.000060720 -0.000150134 -0.000001921 0.000180608 -0.000173523 -0.000001728 0.000020275 0.000352272 -0.000000016 -0.000048580 -0.000092252 -0.000000488 -0.000217343 0.000219610 0.000000801 0.000119028 0.000355053 0.000000872 198.11129999999991 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000005699 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2027.inp" -scrdir="/scratch/" chk=000005699-Freq.chk nprocshared=12 mem=21GB #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 000005699 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.002366 0.000501 0.006630 0.002062 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.481901e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.3363838893 164 388 164 53 53 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 22 22 22 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 0 198.11129999999991 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.079419 0.000000 4.418047 6.044041 0.000000 6.144648 5.252273 2.332549 0.000000 2.689320 4.167017 2.626258 3.636285 0.000000 2.383271 3.704543 4.014490 4.849026 1.392207 0.000000 3.707704 2.431126 4.959274 5.187864 2.449938 1.426029 0.000000 4.073713 3.664365 2.385737 2.448288 1.385649 2.415195 2.830897 0.000000 4.910819 1.279469 4.874197 4.417667 2.887561 2.529616 1.494006 2.492197 0.000000 1.408711 4.898967 4.808170 6.064431 2.431068 1.425970 2.470186 3.708818 3.837712 0.000000 4.233983 2.909370 6.319387 6.598390 3.733555 2.453219 1.420127 4.250199 2.535158 2.829527 0.000000 4.978239 2.411085 3.686461 2.954091 2.421264 2.826762 2.494364 1.387000 1.464758 4.252220 3.815048 0.000000 2.495377 5.144446 6.190064 7.292324 3.714004 2.452655 2.847156 4.867319 4.341128 1.401489 2.455672 5.127020 0.000000 3.770266 4.311991 6.833856 7.515950 4.216464 2.824388 2.451118 5.078573 3.822753 2.441508 1.404054 4.944148 1.423523 0.000000 4.899031 4.917362 1.406418 1.249151 2.456437 3.753783 4.320725 1.491031 3.864898 4.884155 5.738997 2.506493 6.160842 6.515059 0.000000 2.300132 5.191771 2.209868 3.864305 1.024798 2.094412 3.372301 2.093988 3.912330 2.614197 4.545398 3.341954 4.009599 4.793586 2.615181 0.000000 5.326655 2.564759 7.100933 7.073831 4.601432 3.430537 2.155724 4.876260 2.709393 3.923513 1.094356 4.151356 3.460696 2.191558 6.357064 5.489750 0.000000 6.028035 2.689809 4.075179 2.660091 3.400643 3.919259 3.496403 2.144585 2.211464 5.344252 4.725963 1.093042 6.204363 5.940093 2.709968 4.231115 4.889212 0.000000 2.772233 6.221473 6.927513 8.226640 4.599372 3.448730 3.944708 5.838785 5.438688 2.170767 3.448681 6.193989 1.097562 2.192591 7.054320 4.717723 4.371194 7.277784 0.000000 4.665190 4.984526 7.927107 8.579075 5.311047 3.919033 3.444362 6.151489 4.705191 3.427523 2.172065 5.929637 2.178321 1.094680 7.599122 5.869846 2.537315 6.882156 2.511237 0.000000 0.987791 6.876336 5.301441 7.113806 3.675338 3.241341 4.457788 5.060419 5.761029 1.999126 4.743794 5.932391 2.595197 4.002748 5.865765 3.254079 5.831004 6.993305 2.455128 4.731168 0.000000 5.288890 6.860479 0.993429 2.427072 3.618994 5.007866 5.926618 3.255985 5.741972 5.774079 7.299166 4.460167 7.163543 7.827100 1.981279 3.162113 8.057161 4.670267 7.870937 8.920184 6.124435 0.000000 C10H7NO4 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 0 198.11129999999991 AuxInfo=1/0/N:14,11,13,12,7,8,10,9,6,15,5,1,2,3,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,15.1/rA:22OO1OO1NC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;s5;s6;s5;s2s7;s1s6;s7;s8s9;s10;s11s13;s3s4s8;s5;s11;s12;s13;s14;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.9449787 0.4748988 0.3160620 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= 5460 NPrTT= 28777 LenC2= 5008 LenP2D= 17424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.16D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 161 161 161 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -739.700165271643 -739.681090761082 0.019074510561 -739.561884940637 0.119205820445 -737.900065343778 1.661819596859 -737.900023300934 0.000042042844 -736.948158693507 0.951864607427 -737.825653564756 -0.877494871249 -725.072081927936 12.753571636819 -739.651431214415 -14.579349286478 -739.770990329093 -0.119559114678 -740.013845161305 -0.242854832212 -740.023932399770 -0.010087238465 -740.038549123036 -0.014616723265 -740.040630319934 -0.002081196899 -740.041052640985 -0.000422321050 -740.041094682798 -0.000042041813 -740.041103164792 -0.000008481994 -740.041104765274 -0.000001600482 -740.041105111524 -0.000000346250 -740.041105208872 -0.000000097349 -740.041105212039 -0.000000003167 -740.041105212584 -0.000000000544 -740.041105212613 -0.000000000029 -740.041105212645 -0.000000000032 -740.041105212620 0.000000000024 -740.041105213 25 7.366859464447e+02 -3.591583015636e+03 1.184519580090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885697. IVT= 102502 IEndB= 102502 NGot= 2818572288 MDV= 2726932572 LenX= 2726932572 LenY= 2726905235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789920. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.53D-15 1.45D-09 XBig12= 7.97D+02 2.12D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.53D-15 1.45D-09 XBig12= 2.98D+02 2.68D+00. 66 vectors produced by pass 2 Test12= 8.53D-15 1.45D-09 XBig12= 1.54D+00 1.37D-01. 66 vectors produced by pass 3 Test12= 8.53D-15 1.45D-09 XBig12= 1.68D-03 4.74D-03. 60 vectors produced by pass 4 Test12= 8.53D-15 1.45D-09 XBig12= 4.23D-07 6.24D-05. 17 vectors produced by pass 5 Test12= 8.53D-15 1.45D-09 XBig12= 3.94D-11 8.37D-07. 2 vectors produced by pass 6 Test12= 8.53D-15 1.45D-09 XBig12= 3.30D-15 6.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 343 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.415 2.653 164.024 0.006 0.002 50.103 363.694 -4.288 462.281 0.002 0.030 73.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT878.400S 2017-04-14T01:23:52.000+02:00 -18.83736 -18.82501 -18.79023 -18.72846 -14.07099 -10.06554 -9.99473 -9.98962 -9.97797 -9.97725 -9.93383 -9.93064 -9.92540 -9.92231 -9.91472 -1.04142 -1.00218 -0.96239 -0.92588 -0.91467 -0.79703 -0.74498 -0.71777 -0.69046 -0.64992 -0.60614 -0.57814 -0.57421 -0.53569 -0.51335 -0.50718 -0.46130 -0.44196 -0.43584 -0.43323 -0.42309 -0.41934 -0.40312 -0.39147 -0.36879 -0.36301 -0.36023 -0.34725 -0.33316 -0.32926 -0.32393 -0.30615 -0.30113 -0.26006 -0.25800 -0.22605 -0.19878 -0.18941 -0.11822 -0.07201 -0.04270 -0.00728 0.00097 0.01441 0.04214 0.06781 0.08936 0.12238 0.12345 0.12645 0.13268 0.14208 0.14707 0.14937 0.17393 0.19024 0.19644 0.20732 0.22858 0.23938 0.24349 0.25298 0.25802 0.26343 0.27866 0.28885 0.29015 0.30733 0.31677 0.32477 0.33494 0.34127 0.34679 0.35546 0.36272 0.37028 0.37663 0.39251 0.39465 0.40591 0.42214 0.42522 0.43966 0.44540 0.44716 0.45686 0.48019 0.50117 0.51654 0.54324 0.54971 0.57094 0.58474 0.59327 0.60179 0.61819 0.63832 0.64486 0.67145 0.68627 0.70730 0.71892 0.72913 0.74137 0.77714 0.78843 0.79425 0.80024 0.81781 0.84843 0.85253 0.86878 0.88392 0.92478 0.95344 0.96517 0.98118 0.99987 1.04402 1.04566 1.08081 1.12314 1.13927 1.16132 1.20369 1.22745 1.24562 1.34276 1.42282 1.46505 1.58832 1.69336 1.69988 1.71800 22.22425 22.41623 22.49362 22.54534 22.55662 22.59157 22.65702 22.67527 22.71658 22.76345 31.48532 41.43953 41.49019 41.51275 41.57617 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 O O O O N C C C C C C C C C C H H H H H H H -0.465720 -0.256682 -0.460886 -0.204429 -0.435017 0.109902 0.233725 0.236033 0.137334 0.179731 -0.400121 -0.402462 -0.363773 -0.217364 0.118543 0.386107 0.282294 0.287378 0.226094 0.234664 0.374829 0.399820 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 O O O O N C C C C C C C C C C -0.090891 -0.256682 -0.061065 -0.204429 -0.048910 0.109902 0.233725 0.236033 0.137334 0.179731 -0.117827 -0.115083 -0.137679 0.017300 0.118543 0.00000 -8.05527024e-01 -3.05605953e+00 -1.36308842e-04 1.91414750e+02 2.65259522e+00 1.64024208e+02 5.67963479e-03 2.33990947e-03 5.01028271e+01 -0.0008 -0.0007 0.0002 10.0890 13.2636 13.6964 66.7433 76.0426 126.2936 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 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