Gaussian 09 GINC-KIMIK2064 CBGUSER 000283829 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 170.10119999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6866.inp" -scrdir="/scratch/" chk=000283829.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283829 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 5 7 6 8 4 22 13 6 9 10 8 14 15 16 17 11 18 12 19 12 13 20 21 1.3867 1.4559 1.3847 1.456 1.3513 1.0172 1.3039 1.4153 1.3932 1.3961 1.5257 1.1053 1.1045 1.1053 1.1045 1.4088 1.088 1.3976 1.0891 1.4056 1.475 1.0934 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 1 1 6 2 2 5 1 1 1 8 8 14 2 2 2 7 7 16 5 5 11 6 6 12 9 9 12 10 10 11 4 4 11 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 22 13 6 9 9 5 10 10 8 14 15 14 15 15 7 16 17 16 17 17 11 18 18 12 19 19 12 13 13 11 20 20 11 21 21 113.3082 113.4021 113.9231 120.0136 122.1209 117.0603 120.7999 122.2221 117.3602 120.3979 110.2103 107.5606 102.1517 112.2604 113.4394 110.6037 110.2442 107.518 102.1474 112.2698 113.452 110.591 118.6959 119.4423 121.8617 118.8452 119.8678 121.2868 120.2801 117.9492 121.7702 120.9705 119.3356 119.6933 120.1569 124.5617 115.2814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 5 8 8 6 6 6 22 3 3 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 14 14 14 15 15 15 5 5 18 18 6 6 19 19 9 9 13 13 9 9 12 12 1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 5 7 7 7 6 6 8 8 8 4 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 6 9 8 14 15 5 10 7 16 17 13 11 21 2 10 2 10 11 18 11 18 12 19 12 19 2 16 17 2 16 17 2 16 17 12 13 12 13 11 20 11 20 10 20 10 20 4 21 4 21 -17.7094 163.8632 46.0483 -76.6287 166.9028 -17.3386 164.2787 45.695 -76.9869 166.5778 0.0244 -179.9521 0.0049 2.1933 -179.472 -179.4371 -1.1024 178.9908 -1.1236 0.5414 -179.5731 179.1024 -1.042 0.6886 -179.4558 -61.3939 58.455 -175.2519 58.4796 178.3284 -55.3784 -175.2281 -55.3793 70.9139 0.4014 -179.8233 -179.4812 0.2941 0.2561 179.9681 -179.5974 0.1147 -0.8113 179.4776 179.4222 -0.2889 -179.4692 0.5699 0.3025 -179.6583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4656 NPrTT= 24171 LenC2= 4276 LenP2D= 14980. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.61D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00926 0.01096 0.01497 0.01722 0.01763 0.01872 0.01939 0.01977 0.02002 0.02035 0.02067 0.02085 0.02121 0.02131 0.02965 0.04795 0.05494 0.05684 0.06533 0.10314 0.11422 0.11847 0.12690 0.13495 0.15560 0.16000 0.16002 0.16073 0.19958 0.20421 0.21416 0.22627 0.23658 0.24501 0.24946 0.25018 0.25130 0.29290 0.33087 0.33101 0.33187 0.33216 0.33239 0.34322 0.34420 0.34942 0.35156 0.36479 0.37128 0.39478 0.41449 0.43016 0.43631 0.44965 0.45788 0.46206 0.46593 0.47525 0.49708 0.67510 RFO step: Lambda=-3.07309861D-06. 1 2 3 0.00123024 0.00000142 0.00000000 0.00000098 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.67509 2.79643 2.66806 2.79806 2.71419 1.90784 2.49713 2.68794 2.65723 2.67057 2.89395 2.09239 2.08170 2.09186 2.08164 2.68162 2.07072 2.65166 2.06808 2.69666 2.77395 2.06640 2.09976 1.96863 1.97332 1.93648 2.02305 2.13273 2.05726 2.09319 2.13559 2.05776 2.08984 1.92125 1.90626 1.84251 1.92666 1.94746 1.91769 1.92153 1.90318 1.84202 1.92757 1.94890 1.91846 2.10352 2.06313 2.11649 2.10125 2.06326 2.11861 2.07984 2.07333 2.13000 2.09838 2.10885 2.07592 2.11778 2.12642 2.03898 -0.27156 2.87106 0.81180 -1.30619 2.91590 -0.25405 2.88683 0.79444 -1.32288 2.90012 0.00011 -3.14123 0.00021 -0.02690 3.11543 3.11365 -0.02722 -3.12913 0.00311 0.01347 -3.13748 -3.12233 0.00779 0.01856 -3.13450 -1.09839 1.00430 -3.13851 1.00738 3.11006 -1.03274 -3.13806 -1.03537 1.10501 0.00881 -3.13853 -3.12313 0.01272 0.00385 3.13636 -3.12591 0.00660 -0.01754 3.13296 3.12999 -0.00269 -3.13537 0.00637 0.00031 -3.14114 -0.00025 -0.00006 -0.00032 -0.00006 0.00044 -0.00005 -0.00015 0.00011 0.00012 0.00009 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00004 0.00000 0.00013 0.00000 -0.00011 0.00045 0.00001 -0.00012 0.00011 0.00013 -0.00007 0.00097 -0.00006 0.00003 0.00003 -0.00005 0.00005 0.00000 -0.00008 -0.00001 0.00001 0.00008 0.00004 -0.00005 -0.00008 -0.00002 0.00001 0.00008 0.00005 -0.00005 -0.00008 0.00003 0.00006 -0.00008 0.00007 0.00001 0.00008 -0.00008 0.00000 0.00005 -0.00008 0.00003 0.00000 0.00018 -0.00018 -0.00003 -0.00004 0.00005 0.00001 0.00006 -0.00001 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00001 0.00003 0.00005 0.00003 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00006 -0.00002 0.00007 -0.00003 0.00008 -0.00005 0.00019 0.00005 -0.00006 -0.00005 0.00006 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00002 0.00006 -0.00016 0.00000 0.00006 -0.00017 -0.00019 0.00001 0.00056 0.00008 -0.00005 -0.00003 0.00007 -0.00006 0.00000 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00005 0.00004 -0.00005 0.00000 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00020 -0.00027 0.00008 0.00011 0.00010 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00008 0.00012 0.00008 0.00001 0.00008 -0.00001 -0.00011 -0.00009 -0.00010 -0.00008 0.00006 0.00002 0.00005 0.00000 0.00006 0.00003 0.00003 0.00001 -0.00023 -0.00028 -0.00024 -0.00028 -0.00033 -0.00029 -0.00025 -0.00029 -0.00026 0.00002 -0.00004 0.00007 0.00001 0.00004 -0.00003 0.00007 0.00000 -0.00007 0.00000 -0.00001 0.00006 -0.00001 0.00008 -0.00007 0.00002 -0.00074 -0.00017 -0.00089 -0.00013 0.00095 -0.00003 -0.00075 -0.00004 0.00030 0.00024 -0.00010 0.00013 -0.00010 0.00011 -0.00009 -0.00004 -0.00009 0.00024 -0.00009 -0.00038 0.00152 0.00003 -0.00054 0.00085 0.00115 -0.00076 0.00151 -0.00048 0.00019 0.00029 -0.00035 0.00023 0.00012 -0.00033 0.00019 -0.00065 0.00066 0.00040 -0.00033 -0.00027 0.00013 -0.00067 0.00068 0.00042 -0.00036 -0.00053 0.00019 0.00034 -0.00048 0.00039 0.00008 0.00035 -0.00037 0.00003 0.00027 -0.00053 0.00026 -0.00068 0.00189 -0.00120 -0.00116 -0.00113 0.00054 -0.00019 0.00046 0.00022 0.00020 -0.00082 -0.00157 -0.00086 -0.00003 0.00065 -0.00012 0.00067 0.00070 0.00063 0.00066 -0.00047 -0.00024 -0.00043 -0.00021 -0.00043 -0.00025 -0.00045 -0.00027 0.00118 0.00160 0.00192 0.00162 0.00205 0.00237 0.00195 0.00237 0.00269 0.00000 0.00001 -0.00024 -0.00023 0.00001 0.00016 -0.00018 -0.00003 0.00021 0.00007 0.00021 0.00006 -0.00056 0.00018 -0.00054 0.00020 -0.00068 -0.00020 -0.00082 -0.00016 0.00103 -0.00007 -0.00055 0.00001 0.00024 0.00019 -0.00004 0.00011 -0.00009 0.00009 -0.00008 -0.00004 -0.00006 0.00020 -0.00006 -0.00032 0.00135 0.00003 -0.00048 0.00069 0.00096 -0.00075 0.00207 -0.00040 0.00014 0.00026 -0.00028 0.00017 0.00011 -0.00029 0.00014 -0.00065 0.00064 0.00038 -0.00029 -0.00023 0.00008 -0.00067 0.00066 0.00040 -0.00031 -0.00049 0.00016 0.00033 -0.00044 0.00036 0.00008 0.00032 -0.00034 0.00002 0.00024 -0.00049 0.00025 -0.00049 0.00161 -0.00113 -0.00105 -0.00103 0.00054 -0.00016 0.00046 0.00024 0.00019 -0.00073 -0.00145 -0.00077 -0.00002 0.00074 -0.00013 0.00056 0.00061 0.00053 0.00058 -0.00041 -0.00023 -0.00039 -0.00020 -0.00038 -0.00022 -0.00042 -0.00026 0.00095 0.00132 0.00168 0.00135 0.00172 0.00208 0.00170 0.00207 0.00243 0.00002 -0.00003 -0.00017 -0.00022 0.00005 0.00014 -0.00011 -0.00003 0.00015 0.00007 0.00020 0.00012 -0.00056 0.00027 -0.00061 0.00022 2.67441 2.79623 2.66724 2.79790 2.71521 1.90776 2.49657 2.68794 2.65747 2.67076 2.89391 2.09250 2.08160 2.09195 2.08156 2.68159 2.07066 2.65186 2.06802 2.69634 2.77530 2.06643 2.09928 1.96932 1.97429 1.93573 2.02512 2.13233 2.05740 2.09345 2.13531 2.05793 2.08995 1.92095 1.90640 1.84186 1.92730 1.94785 1.91740 1.92130 1.90326 1.84135 1.92823 1.94930 1.91815 2.10303 2.06329 2.11682 2.10081 2.06363 2.11869 2.08016 2.07299 2.13002 2.09862 2.10836 2.07617 2.11729 2.12803 2.03786 -0.27262 2.87003 0.81234 -1.30635 2.91636 -0.25381 2.88702 0.79371 -1.32433 2.89934 0.00009 -3.14049 0.00007 -0.02633 3.11603 3.11418 -0.02663 -3.12954 0.00288 0.01309 -3.13768 -3.12271 0.00758 0.01814 -3.13476 -1.09744 1.00562 -3.13683 1.00872 3.11178 -1.03067 -3.13636 -1.03330 1.10744 0.00883 -3.13856 -3.12330 0.01250 0.00390 3.13650 -3.12602 0.00658 -0.01740 3.13303 3.13019 -0.00257 -3.13593 0.00664 -0.00030 -3.14092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000973 0.000129 0.006229 0.001230 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.857621e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 5 7 6 8 4 22 13 6 9 10 8 14 15 16 17 11 18 12 19 12 13 20 21 1.4156 1.4798 1.4119 1.4807 1.4363 1.0096 1.3214 1.4224 1.4061 1.4132 1.5314 1.1072 1.1016 1.107 1.1016 1.4191 1.0958 1.4032 1.0944 1.427 1.4679 1.0935 1.1111 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-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 A36 A37 5 6 4 3 1 1 6 2 2 5 1 1 1 8 8 14 2 2 2 7 7 16 5 5 11 6 6 12 9 9 12 10 10 11 4 4 11 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 22 13 6 9 9 5 10 10 8 14 15 14 15 15 7 16 17 16 17 17 11 18 18 12 19 19 12 13 13 11 20 20 11 21 21 112.7942 113.0632 110.9524 115.912 122.1965 117.8725 119.9309 122.3604 117.9008 119.7388 110.0793 109.2209 105.5679 110.3896 111.5814 109.8754 110.0955 109.0441 105.5399 110.4416 111.6637 109.9195 120.5229 118.2087 121.2662 120.3927 118.2163 121.3876 119.1662 118.7931 122.0399 120.2283 120.8281 118.9416 121.3399 121.8348 116.8252 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 7 7 5 5 5 8 8 6 6 6 22 3 3 1 1 9 9 1 1 6 6 2 2 5 5 1 1 1 14 14 14 15 15 15 5 5 18 18 6 6 19 19 9 9 13 13 9 9 12 1 1 1 1 1 2 2 2 2 2 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 5 7 7 7 6 6 8 8 8 4 13 13 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 6 9 8 14 15 5 10 7 16 17 13 11 21 2 10 2 10 11 18 11 18 12 19 12 19 2 16 17 2 16 17 2 16 17 12 13 12 13 11 20 11 20 10 20 10 20 4 21 4 -15.5594 164.4996 46.5128 -74.839 167.0689 -14.5558 165.4031 45.5179 -75.7953 166.1645 0.0063 -179.9793 0.0119 -1.541 178.5008 178.3988 -1.5593 -179.2857 0.178 0.7719 -179.7645 -178.8964 0.4466 1.0636 -179.5934 -62.9329 57.5421 -179.8231 57.7185 178.1934 -59.1718 -179.7973 -59.3224 63.3124 0.5049 -179.8243 -178.9421 0.7286 0.2205 179.7002 -179.1013 0.3783 -1.0052 179.5053 179.3352 -0.1543 -179.6432 0.3651 0.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13231 0.85935 0.94579 0.89982 0.98010 1.15589 1.30676 0.15391 0.36805 0.45486 1.13232 0.85934 0.94657 0.89906 0.98261 1.16177 1.29756 0.16029 0.35713 0.44747 1.13250 0.85917 0.96917 0.90817 1.02247 1.04946 1.32944 0.31464 0.26794 0.51965 1.16001 0.82997 0.91987 0.75039 0.79554 1.15672 0.87506 -0.01688 0.25079 0.26129 1.17431 0.81397 0.76924 0.24337 0.87528 0.85369 0.85735 -0.07960 0.01343 0.21597 1.17432 0.81399 0.77020 0.25119 0.80010 0.92878 0.85442 -0.05787 0.03688 0.21626 1.17437 0.81417 0.74871 0.61006 0.74685 0.91301 0.94747 0.08116 0.12246 0.16573 1.17437 0.81416 0.74880 0.60998 0.84453 0.82090 0.94229 0.12853 0.07817 0.16123 1.17428 0.81399 0.74406 0.59135 0.91242 0.94405 0.79435 0.16196 0.17684 0.25655 1.17432 0.81405 0.74869 0.55886 0.92020 0.94204 0.78062 0.01674 0.16165 0.24550 1.17433 0.81400 0.75683 0.39363 0.89554 0.92745 0.79854 -0.14414 -0.33503 0.21144 1.17433 0.81405 0.74935 0.55984 0.93997 0.92607 0.76606 0.12851 0.09221 0.22637 1.17435 0.81403 0.76671 0.50069 0.89865 0.90878 0.81062 0.06807 0.20861 0.25313 0.51199 0.25511 0.51146 0.25985 0.51185 0.25486 0.51141 0.25922 0.51410 0.23227 0.51307 0.23001 0.51170 0.21178 0.51357 0.27750 0.48020 0.20599 -3.6002 -3.0890 -0.1382 4.7458 -67.5347 -72.1986 -76.9873 -10.1967 -0.0136 -1.1700 4.7055 0.0416 -4.7471 -10.1967 -0.0136 -1.1700 -106.2272 5.2624 -7.9566 27.0899 -74.5888 -6.9881 -5.1535 -0.7723 -1.1586 1.7396 -3159.5239 -531.9881 -100.4458 -244.3832 -35.8666 -20.7645 7.4805 -31.8565 4.6068 -568.9340 -552.4118 -119.4237 -10.2858 -10.3323 0.5751 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932536 0.000000 7.229175 7.902365 0.000000 6.105617 6.511490 1.436285 0.000000 1.415597 2.483221 6.114542 4.883010 0.000000 2.484521 1.411874 6.508900 5.134022 1.422394 0.000000 1.479806 2.468963 8.486526 7.274511 2.411823 2.773268 0.000000 2.468020 1.480668 8.753968 7.433999 2.776922 2.413227 1.531414 0.000000 2.417090 3.755720 4.818886 3.699401 1.406144 2.448746 3.698277 4.172872 0.000000 3.763058 2.420305 5.747124 4.314851 2.452467 1.413205 4.175223 3.707881 2.825222 0.000000 3.727730 4.247645 3.719963 2.432834 2.453122 2.836634 4.849506 5.041217 1.419054 2.453875 0.000000 4.243838 3.713664 4.347503 2.913372 2.828890 2.443892 5.028649 4.842831 2.454348 1.403197 1.427011 0.000000 4.900499 5.715336 2.338340 1.321422 3.782255 4.304168 6.151922 6.462056 2.484968 3.809998 1.467911 2.532522 0.000000 2.120060 2.711875 8.615688 7.402961 2.794253 3.023334 1.107248 2.180084 3.988838 4.303225 5.042250 5.156632 6.326992 0.000000 2.068408 3.436763 9.293258 8.145054 3.305929 3.816544 1.101586 2.190831 4.477111 5.228030 5.736973 6.037252 6.961495 1.807994 0.000000 2.710359 2.118342 8.804017 7.519304 3.033183 2.801985 2.180532 1.106964 4.310549 4.007297 5.179445 5.046439 6.543137 3.100412 2.537384 0.000000 3.436417 2.068754 9.761339 8.416332 3.817884 3.303751 2.191837 1.101556 5.222757 4.481817 6.045605 5.725254 7.485652 2.537010 2.578026 1.808227 0.000000 2.601641 4.631979 4.899049 4.035634 2.152814 3.430677 4.036746 4.787673 1.095776 3.920679 2.197394 3.458832 2.717439 4.353748 4.609311 4.864968 5.839233 0.000000 4.638220 2.606772 6.436335 5.005290 3.433196 2.158070 4.790226 4.047056 3.919241 1.094379 3.455606 2.183166 4.711113 4.858241 5.844144 4.372349 4.615045 5.014460 0.000000 5.336966 4.595164 3.988088 2.597857 3.922271 3.439694 6.094457 5.823537 3.439929 2.176538 2.177686 1.093491 2.749972 6.178797 7.116165 6.010996 6.650029 4.359848 2.533563 0.000000 4.936806 6.286007 2.558922 2.128324 4.068993 4.891442 6.307447 6.825651 2.664778 4.658268 2.204882 3.504071 1.111145 6.514697 6.989509 6.868744 7.880054 2.424715 5.638683 3.845979 0.000000 7.055389 8.102663 1.009583 2.029588 6.086039 6.691511 8.393668 8.808994 4.711365 6.122820 3.855314 4.763254 2.387435 8.548968 9.115652 8.836018 9.847914 4.564362 6.927567 4.611541 2.140095 0.000000 2.4974467 0.3718509 0.3269275 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= 145 145 145 145 145 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 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= 4656 NPrTT= 24171 LenC2= 4267 LenP2D= 14901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.747668086084 -627.785167404501 -0.037499318417 -627.870306107857 -0.085138703355 -627.645816265938 0.224489841919 -627.878725655524 -0.232909389586 -627.902967341632 -0.024241686107 -627.903135066913 -0.000167725281 -627.903170324711 -0.000035257797 -627.903171680550 -0.000001355839 -627.903175342088 -0.000003661538 -627.903175137933 0.000000204155 -627.903175477686 -0.000000339753 -627.903175507627 -0.000000029941 -627.903175525023 -0.000000017395 -627.903175526559 -0.000000001536 -627.903175526565 -0.000000000007 -627.903175526591 -0.000000000026 -627.903175527 17 6.256310919367e+02 -2.973208163211e+03 9.670779213651e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41644463e+00 -1.21529830e+00 -5.43578084e-02 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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000199970 -0.012651913 -0.003816189 -0.004859075 0.011508417 0.003347891 0.045254094 -0.019954875 0.000282551 -0.030395488 0.025200561 0.000078168 0.005110316 0.001499611 -0.002489550 0.003881843 -0.001014893 0.002762652 -0.008344455 -0.010383290 -0.000130751 -0.012321696 0.005949267 -0.000339382 0.003155759 0.005089532 -0.000469850 0.008199067 0.000928859 0.000893206 0.016013192 -0.011973431 0.000149266 0.004122783 0.017119812 0.000395153 -0.017701360 -0.000196461 -0.000255678 -0.004722267 0.003151797 0.000763756 -0.005915430 0.005789873 0.002711684 -0.002904959 -0.004682842 -0.000815739 -0.002904083 -0.007667328 -0.002890323 0.000069697 -0.004494959 -0.000043600 -0.002111971 0.002476056 -0.000025890 0.001822879 -0.001959832 -0.000146676 0.006103792 -0.005938379 -0.000002020 -0.001352666 0.002204417 0.000041321 0.045254094 0.009716548 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.912592073399 -627.912613308107 -0.000021234708 -627.912611249627 0.000002058480 -627.912613859201 -0.000002609574 -627.912613874955 -0.000000015753 -627.912613931043 -0.000000056088 -627.912613932834 -0.000000001792 -627.912613932944 -0.000000000109 -627.912613932990 -0.000000000047 -627.912613932986 0.000000000004 -627.912613933 10 6.250470544728e+02 -2.953749857007e+03 9.576772212272e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -18.809174 -18.807794 -18.805966 -14.057872 -9.975787 -9.975668 -9.974448 -9.974001 -9.946883 -9.928750 -9.918134 -9.914421 -9.909416 -0.999751 -0.994132 -0.965909 -0.807118 -0.780484 -0.720434 -0.696345 -0.664734 -0.621585 -0.580017 -0.564480 -0.524736 -0.498410 -0.489945 -0.472364 -0.449871 -0.433721 -0.414992 -0.398376 -0.396016 -0.393130 -0.371293 -0.359989 -0.350893 -0.340310 -0.331113 -0.316131 -0.299846 -0.294632 -0.273294 -0.242059 -0.239295 -0.213626 -0.187414 -0.078569 -0.042087 0.000222 0.009946 0.019117 0.046306 0.066369 0.076430 0.089976 0.102685 0.109650 0.118449 0.142689 0.144106 0.155853 0.160491 0.170836 0.184755 0.187542 0.226145 0.229823 0.236326 0.241554 0.249607 0.252133 0.271403 0.287733 0.289638 0.297086 0.307597 0.316344 0.328473 0.337143 0.342080 0.360424 0.371029 0.379647 0.388814 0.397163 0.414607 0.415227 0.428975 0.431473 0.446277 0.453794 0.463719 0.486750 0.508544 0.514609 0.558652 0.566622 0.584980 0.608989 0.623494 0.642327 0.657062 0.658706 0.686741 0.741949 0.769177 0.804898 0.823158 0.826530 0.833781 0.854679 0.876248 0.897310 0.926189 0.951639 0.960208 0.970238 1.008048 1.042891 1.052354 1.067682 1.079969 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1.835663 1.803000 2.075585 2.175516 2.137865 1.679331 2.135121 2.043084 2.089498 1.659185 2.139964 1.713058 1.856774 2.441290 2.055214 2.571365 3.081321 2.179293 2.223011 3.118243 2.535838 2.213878 2.350901 2.501440 2.462827 2.847624 2.788868 2.649721 2.853332 2.698608 2.977538 2.675878 2.945327 2.861373 2.676109 2.914591 2.707815 2.917840 2.965803 2.535755 3.007941 2.783149 2.879602 2.806015 2.660620 2.578841 3.039138 3.469985 3.267521 4.555531 5.445621 5.444418 57.408579 57.409636 57.413722 57.388837 57.397761 57.403716 57.390021 57.399190 57.382362 80.065272 105.852229 105.842800 105.840369 6.250470544728D+02 PT552.100S 2018-03-26T22:48:19.000+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 N C C C C C C C C C H H H H H H H H H -0.256839 -0.244112 -0.372627 0.017244 0.262973 0.211733 -0.323975 -0.322952 -0.569854 -0.362671 0.507416 -0.376760 -0.403642 0.232898 0.228689 0.233288 0.229369 0.253639 0.256923 0.276519 0.208929 0.313810 0.00000 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-0.392090 -0.002525 0.263391 0.212595 -0.317201 -0.315366 -0.551981 -0.349122 0.502032 -0.373704 -0.381176 0.233160 0.230006 0.233954 0.230536 0.247929 0.252705 0.275904 0.202846 0.319717 0.00000 -1.75128489e+00 -1.19181244e+00 -7.16075097e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4513 -3.0293 -0.1820 5.3874 -71.8372 -72.0948 -77.3518 -9.5366 -0.2825 -0.8051 1.9241 1.6664 -3.5905 -9.5366 -0.2825 -0.8051 -152.7307 4.2985 -8.3803 29.3211 -75.1721 -8.7355 -6.7966 -1.1511 -1.0578 1.9545 -3422.1151 -539.3686 -102.6019 -214.6502 -43.0348 -24.3038 6.9503 -32.9587 2.9885 -579.4121 -572.2787 -121.6124 -8.7050 -11.4303 1.7388 0 -627.9126139 5.704E-9 1.914E-4 1.4305015,1.238956,-2.6694574,-7.0902232,-0.2100407,-0.5986076 C01 [X(C9H9N1O3)] -1.7512849 -1.1918124 -0.0716075 @ 0.000094486 0.000354145 -0.000029292 0.000300355 -0.000314684 -0.000010954 0.000596515 0.000121421 0.000006083 -0.000473052 -0.000503999 -0.000026278 -0.000175947 -0.000274659 -0.000015829 -0.000355451 0.000210935 0.000020362 -0.000011842 0.000023870 0.000032613 -0.000009926 -0.000045273 -0.000017864 0.000156444 -0.000168327 0.000020344 -0.000083054 0.000208542 -0.000008217 -0.000525322 0.000321601 -0.000035960 0.000168473 -0.000267548 0.000010681 0.000533727 0.000128308 0.000060086 -0.000033754 -0.000055752 0.000032051 0.000063173 -0.000032595 0.000018095 -0.000052974 0.000038964 -0.000033995 0.000042109 0.000048872 -0.000014927 -0.000011113 -0.000006552 0.000002142 0.000024191 0.000002125 -0.000005156 -0.000032557 0.000050002 -0.000001347 -0.000179917 0.000103289 -0.000006004 -0.000034562 0.000057314 0.000003366 170.10119999999995 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000283829 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7271.inp" -scrdir="/scratch/" chk=000283829-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 000283829 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 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000595 0.000192 0.014217 0.003589 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.153873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 743.1129642365 148 348 148 47 47 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 0 170.10119999999995 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932535 0.000000 7.229175 7.902365 0.000000 6.105617 6.511489 1.436286 0.000000 1.415596 2.483220 6.114542 4.883010 0.000000 2.484520 1.411873 6.508901 5.134022 1.422394 0.000000 1.479807 2.468963 8.486527 7.274511 2.411823 2.773268 0.000000 2.468020 1.480667 8.753969 7.433999 2.776922 2.413227 1.531414 0.000000 2.417090 3.755719 4.818886 3.699401 1.406144 2.448746 3.698277 4.172872 0.000000 3.763058 2.420304 5.747125 4.314851 2.452467 1.413205 4.175223 3.707881 2.825223 0.000000 3.727730 4.247645 3.719963 2.432833 2.453122 2.836635 4.849507 5.041218 1.419055 2.453876 0.000000 4.243838 3.713665 4.347503 2.913371 2.828890 2.443893 5.028650 4.842831 2.454349 1.403198 1.427012 0.000000 4.900499 5.715335 2.338340 1.321422 3.782255 4.304167 6.151922 6.462056 2.484968 3.809998 1.467910 2.532521 0.000000 2.120060 2.711875 8.615688 7.402961 2.794253 3.023334 1.107247 2.180084 3.988838 4.303225 5.042251 5.156633 6.326992 0.000000 2.068407 3.436762 9.293258 8.145053 3.305928 3.816543 1.101585 2.190831 4.477110 5.228030 5.736973 6.037252 6.961494 1.807994 0.000000 2.710360 2.118342 8.804018 7.519303 3.033183 2.801985 2.180533 1.106965 4.310549 4.007297 5.179446 5.046440 6.543137 3.100412 2.537384 0.000000 3.436417 2.068754 9.761338 8.416331 3.817883 3.303751 2.191837 1.101556 5.222756 4.481817 6.045605 5.725254 7.485651 2.537010 2.578026 1.808226 0.000000 2.601642 4.631979 4.899049 4.035633 2.152814 3.430677 4.036747 4.787674 1.095776 3.920680 2.197394 3.458833 2.717438 4.353749 4.609311 4.864969 5.839233 0.000000 4.638221 2.606773 6.436336 5.005290 3.433196 2.158071 4.790227 4.047056 3.919242 1.094379 3.455607 2.183166 4.711113 4.858241 5.844144 4.372349 4.615045 5.014461 0.000000 5.336966 4.595164 3.988087 2.597857 3.922271 3.439695 6.094457 5.823537 3.439930 2.176538 2.177686 1.093491 2.749971 6.178797 7.116165 6.010997 6.650029 4.359848 2.533563 0.000000 4.936806 6.286007 2.558922 2.128324 4.068994 4.891442 6.307447 6.825651 2.664778 4.658269 2.204881 3.504071 1.111145 6.514698 6.989509 6.868744 7.880054 2.424715 5.638683 3.845978 0.000000 7.055389 8.102663 1.009583 2.029588 6.086040 6.691511 8.393669 8.808994 4.711366 6.122821 3.855313 4.763254 2.387435 8.548969 9.115652 8.836018 9.847914 4.564362 6.927567 4.611540 2.140095 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:12,10,8,7,9,13,11,6,5,4,3,2,1/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:22OOON2C3C3CCC3C3C3C3C3HHHHHHHHH/rB:;;s3;s1;s2s5;s1;s2s7;s5;s6;s9;s10s11;s4s11;s7;s7;s8;s8;s9;s10;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.4974468 0.3718509 0.3269275 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= 4656 NPrTT= 24171 LenC2= 4267 LenP2D= 14901. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.88D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 144 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.766508969193 -627.795124986632 -0.028616017439 -627.883385155503 -0.088260168870 -627.894688543608 -0.011303388105 -627.908713232484 -0.014024688876 -627.912378465890 -0.003665233406 -627.912599242487 -0.000220776596 -627.912607373665 -0.000008131178 -627.912608962301 -0.000001588636 -627.912611270761 -0.000002308460 -627.912611254056 0.000000016705 -627.912611391246 -0.000000137190 -627.912611440577 -0.000000049331 -627.912611445369 -0.000000004791 -627.912611445850 -0.000000000481 -627.912611445879 -0.000000000029 -627.912611445888 -0.000000000010 -627.912611446 17 6.250470924353e+02 -2.953749939488e+03 9.576772713703e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 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= 6.88D-15 1.45D-09 XBig12= 6.92D+02 2.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 2.77D+02 2.79D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 1.07D+00 1.04D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 1.06D-03 3.75D-03. 50 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 1.38D-07 3.86D-05. 9 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 8.52D-12 2.85D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.40D-15 3.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.772 2.852 109.571 0.068 -1.845 54.328 438.961 -2.849 234.490 0.256 -8.729 82.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT719S 2018-03-26T22:51:26.000+02:00 -18.80917 -18.80779 -18.80596 -14.05787 -9.97579 -9.97567 -9.97444 -9.97400 -9.94688 -9.92875 -9.91813 -9.91442 -9.90941 -0.99975 -0.99413 -0.96591 -0.80712 -0.78048 -0.72043 -0.69634 -0.66473 -0.62158 -0.58002 -0.56448 -0.52474 -0.49841 -0.48994 -0.47236 -0.44987 -0.43372 -0.41499 -0.39838 -0.39601 -0.39313 -0.37129 -0.35999 -0.35089 -0.34031 -0.33111 -0.31613 -0.29984 -0.29463 -0.27329 -0.24206 -0.23929 -0.21363 -0.18741 -0.07857 -0.04208 0.00022 0.00995 0.01912 0.04630 0.06637 0.07643 0.08998 0.10269 0.10965 0.11845 0.14269 0.14411 0.15585 0.16049 0.17084 0.18476 0.18754 0.22615 0.22983 0.23633 0.24156 0.24961 0.25215 0.27141 0.28774 0.28964 0.29709 0.30760 0.31635 0.32847 0.33714 0.34208 0.36043 0.37106 0.37964 0.38883 0.39716 0.41461 0.41522 0.42899 0.43149 0.44628 0.45380 0.46371 0.48676 0.50856 0.51461 0.55866 0.56663 0.58498 0.60899 0.62347 0.64232 0.65706 0.65871 0.68674 0.74194 0.76918 0.80490 0.82316 0.82652 0.83378 0.85468 0.87625 0.89732 0.92619 0.95165 0.96021 0.97024 1.00805 1.04290 1.05235 1.06768 1.07997 1.11443 1.12607 1.16684 1.19760 1.21109 1.23293 1.32104 1.41408 1.44365 1.60171 1.75486 1.75765 22.26580 22.46205 22.50403 22.55334 22.57747 22.59400 22.64555 22.71324 22.77251 31.46148 41.43386 41.54087 41.54487 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 N C C C C C C C C C H H H H H H H H H -0.267134 -0.254499 -0.392091 -0.002524 0.263397 0.212582 -0.317211 -0.315334 -0.551966 -0.349113 0.502032 -0.373684 -0.381172 0.233161 0.230009 0.233946 0.230528 0.247923 0.252699 0.275892 0.202844 0.319716 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.267134 -0.254499 -0.072375 -0.002524 0.263397 0.212582 0.145958 0.149139 -0.304044 -0.096414 0.502032 -0.097792 -0.178327 0.00000 1.74758642e+00 -1.19780917e+00 6.05281179e-02 2.18772264e+02 2.85248927e+00 1.09571485e+02 6.84922118e-02 -1.84521866e+00 5.43276472e+01 0.0008 0.0008 0.0010 1.9438 6.3631 11.6520 58.9403 116.4760 117.9586 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 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 58.9321 116.4655 117.9512 131.3673 174.4055 271.3553 293.1789 317.6052 332.6968 388.7900 448.3687 449.1107 454.0519 459.8913 497.0922 578.8470 611.3190 651.8401 721.4469 724.3877 780.0621 835.5083 861.6123 869.1655 880.8103 906.9741 927.4615 940.9853 970.0360 1018.2693 1031.6652 1086.3860 1099.5153 1155.3024 1194.7730 1206.3675 1243.5652 1259.1212 1281.0467 1288.2007 1350.8114 1354.3954 1377.0806 1394.9254 1420.9060 1455.6938 1459.2470 1492.2257 1543.1928 1582.9906 1621.5406 2962.4868 2999.5509 3008.4845 3100.9751 3103.8819 3145.3409 3156.8452 3178.3390 3276.6961 5.3364 4.5771 4.9270 2.9271 3.6922 5.0853 4.8653 3.0532 5.2122 4.4760 1.5728 3.7112 2.3950 6.8956 4.0440 5.7385 4.4096 2.9236 5.7987 3.7351 5.3352 1.3872 3.4929 1.4857 3.2621 7.4483 1.5503 2.8484 1.3309 3.1221 3.3153 1.9656 2.8858 1.4340 1.4408 1.3248 1.3209 1.5564 1.2886 2.3399 1.3710 1.3368 2.7565 2.0036 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