Gaussian 09 GINC-KIMIK2074 CBGUSER 000285359 EM64L-G09RevD.01 29-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 200.1518999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22688.inp" -scrdir="/scratch/" chk=000285359.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 000285359 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 8 16 6 14 7 15 5 6 10 7 11 8 9 9 17 12 18 13 19 14 20 15 21 22 23 24 25 26 1.3637 1.4505 1.3772 1.3369 1.3856 1.337 1.4464 1.4233 1.424 1.4249 1.4197 1.4652 1.4321 1.3734 1.0939 1.3778 1.0919 1.3793 1.0914 1.4226 1.088 1.4237 1.0862 1.0968 1.0979 1.0942 1.0972 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 6 7 5 5 6 4 4 7 2 2 4 3 3 5 1 1 6 7 7 8 4 4 12 5 5 13 10 10 14 11 11 15 2 2 12 3 3 13 1 1 1 24 24 25 1 2 3 4 4 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 16 16 16 16 14 15 6 10 10 7 11 11 4 8 8 5 9 9 6 9 9 8 17 17 12 18 18 13 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 121.5306 119.1165 118.4923 120.4404 122.0787 117.4809 118.9164 123.3205 117.7631 121.7498 119.5859 118.6643 121.8247 117.7703 120.405 127.1729 112.1581 120.6691 120.9049 118.4985 120.5966 120.3009 119.1624 120.5367 120.1 119.4456 120.4544 118.5816 121.5774 119.8411 118.7016 121.56 119.7384 122.7703 116.6749 120.5548 123.1183 116.5806 120.3011 110.3525 100.9278 110.3508 111.7171 111.3526 111.6974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 16 16 8 8 8 14 14 6 6 15 15 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 3 3 5 5 1 1 6 6 4 4 18 18 5 5 19 19 10 10 20 20 11 11 21 21 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 16 16 16 6 6 14 14 7 7 15 15 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 9 24 25 26 4 8 12 22 5 9 13 23 7 11 7 11 2 8 2 8 12 18 12 18 3 9 3 9 13 19 13 19 1 9 1 9 8 17 8 17 7 17 7 17 14 20 14 20 15 21 15 21 2 22 2 22 3 23 3 23 -0.0137 179.9925 -61.7412 179.9924 61.7493 0.0088 -179.9906 0.002 -179.9948 0.0073 -179.9919 0.0029 -179.9975 0.0156 -179.9816 -179.9838 0.019 179.9876 -0.0131 -0.0131 179.9863 -179.9938 0.006 0.0068 -179.9934 179.9912 -0.0096 -0.0114 179.9877 -179.9973 0.0037 0.0055 -179.9936 0.0107 -179.9959 -179.9887 0.0047 -179.9994 -0.0011 0.0014 179.9998 179.9954 -0.0029 0.0012 -179.9972 0.0031 -179.9939 -179.9967 0.0063 0.004 -179.9932 -179.997 0.0058 -0.0079 179.9887 179.9891 -0.0142 -0.0086 179.9918 179.9886 -0.011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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 26 26 26 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= 35346 LenC2= 6273 LenP2D= 21595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.98D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01034 0.01514 0.01598 0.01675 0.01701 0.01737 0.01758 0.01829 0.01947 0.01954 0.01964 0.01981 0.02002 0.02062 0.02067 0.02100 0.02117 0.02139 0.02148 0.02245 0.02262 0.09683 0.10746 0.14122 0.15713 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16038 0.17271 0.22054 0.22084 0.22984 0.23417 0.23737 0.24336 0.24817 0.24979 0.25033 0.25506 0.33431 0.33620 0.33927 0.34035 0.34200 0.34275 0.34387 0.34545 0.34638 0.34973 0.35094 0.35301 0.37185 0.37843 0.38955 0.39459 0.40418 0.41286 0.41725 0.41984 0.46205 0.46695 0.48428 0.49302 0.49343 0.52570 0.53257 0.56344 0.70502 RFO step: Lambda=-6.02321964D-07. 1 2 0.00060576 0.00000079 0.00000040 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.62395 2.78702 2.61422 2.54770 2.62863 2.54915 2.74873 2.74067 2.70022 2.72823 2.69597 2.76834 2.70244 2.63440 2.06431 2.64287 2.06772 2.64667 2.06886 2.68912 2.06735 2.69696 2.06753 2.07195 2.07294 2.08065 2.08261 2.08068 2.18490 2.07483 2.05292 2.10714 2.13983 2.03621 2.06587 2.17010 2.04722 2.13153 2.07688 2.07477 2.14212 2.04373 2.09734 2.20903 1.98730 2.08685 2.13439 2.06335 2.08544 2.10628 2.09283 2.08407 2.09205 2.10747 2.08366 2.06778 2.11826 2.09715 2.07237 2.11674 2.09408 2.14974 2.02906 2.10439 2.15970 2.02497 2.09852 1.94292 1.80243 1.94324 1.93845 1.89780 1.93841 -0.00601 3.13502 -1.05942 -3.14057 1.06135 -0.00050 3.14137 0.00026 -3.14119 -0.00069 3.14112 -0.00046 3.14155 -0.00056 3.14110 3.14050 -0.00103 3.14146 -0.00041 0.00037 -3.14149 -3.14108 0.00049 0.00000 3.14157 -3.14026 0.00111 0.00127 -3.14054 3.14080 -0.00068 -0.00073 3.14098 -0.00002 -3.14102 -3.14134 0.00084 3.14068 -0.00030 -0.00070 3.14150 -3.14137 -0.00040 -0.00029 3.14068 -0.00023 3.14140 3.14139 -0.00017 -0.00031 3.14158 3.14117 -0.00012 0.00011 3.14154 -3.14152 -0.00008 0.00096 -3.14106 -3.14093 0.00023 0.00009 -0.00003 -0.00017 0.00018 -0.00019 0.00017 0.00011 0.00012 -0.00009 0.00008 -0.00007 0.00005 0.00006 0.00008 0.00000 0.00013 0.00000 0.00008 0.00001 -0.00007 0.00001 -0.00006 0.00002 -0.00002 -0.00002 0.00007 -0.00003 -0.00002 -0.00010 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00004 0.00005 0.00001 -0.00006 -0.00006 0.00006 0.00000 0.00006 -0.00001 -0.00006 0.00000 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00004 0.00005 -0.00003 -0.00006 0.00009 0.00001 -0.00009 0.00008 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00004 0.00005 -0.00003 0.00005 0.00001 0.00006 0.00002 -0.00002 -0.00006 -0.00003 -0.00006 -0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00011 -0.00003 -0.00013 -0.00003 0.00000 0.00000 -0.00005 -0.00004 -0.00004 -0.00008 0.00002 0.00004 0.00001 0.00002 -0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00005 -0.00005 -0.00002 0.00008 -0.00006 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00006 0.00006 0.00000 -0.00006 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00005 0.00000 0.00005 0.00001 0.00022 -0.00001 -0.00005 -0.00012 -0.00005 -0.00020 -0.00021 -0.00011 -0.00019 -0.00025 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00006 -0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00022 -0.00005 -0.00039 0.00047 -0.00041 0.00044 0.00023 0.00042 -0.00033 0.00026 -0.00029 0.00015 0.00010 0.00013 0.00000 0.00036 0.00002 0.00026 0.00005 -0.00032 0.00004 -0.00026 0.00004 -0.00006 -0.00007 0.00021 -0.00010 -0.00005 -0.00034 0.00000 -0.00022 0.00009 -0.00005 -0.00004 0.00009 -0.00008 -0.00001 0.00005 0.00016 -0.00021 0.00019 0.00009 -0.00028 -0.00006 0.00004 0.00002 0.00030 0.00007 -0.00036 0.00000 0.00032 -0.00032 -0.00007 0.00029 -0.00023 0.00006 -0.00040 0.00034 0.00002 -0.00038 0.00036 -0.00007 -0.00053 0.00060 0.00009 -0.00066 0.00057 -0.00030 -0.00034 0.00046 -0.00008 -0.00003 0.00028 -0.00204 -0.00124 0.00086 0.00130 0.00094 0.00040 -0.00020 -0.00018 -0.00010 0.00002 0.00013 0.00005 -0.00014 -0.00010 -0.00002 0.00009 0.00016 -0.00021 0.00038 -0.00039 0.00021 -0.00001 -0.00008 0.00017 0.00010 -0.00003 -0.00013 -0.00010 -0.00021 0.00003 -0.00006 0.00010 0.00002 0.00098 0.00013 0.00040 -0.00044 -0.00003 -0.00007 0.00007 0.00003 -0.00052 -0.00048 0.00022 0.00026 0.00003 -0.00006 0.00010 0.00001 -0.00004 -0.00003 0.00005 0.00006 -0.00004 -0.00012 0.00005 -0.00003 -0.00004 0.00015 -0.00005 0.00014 0.00018 0.00001 -0.00042 0.00053 -0.00040 0.00050 0.00025 0.00040 -0.00040 0.00023 -0.00035 0.00011 0.00011 0.00009 -0.00002 0.00035 0.00000 0.00025 0.00002 -0.00043 0.00001 -0.00039 0.00001 -0.00006 -0.00006 0.00016 -0.00013 -0.00009 -0.00042 0.00002 -0.00018 0.00010 -0.00003 -0.00006 0.00012 -0.00007 -0.00004 0.00004 0.00021 -0.00025 0.00017 0.00017 -0.00034 -0.00005 -0.00001 0.00006 0.00032 0.00007 -0.00039 0.00003 0.00035 -0.00038 -0.00001 0.00030 -0.00029 0.00008 -0.00043 0.00036 0.00003 -0.00040 0.00037 -0.00011 -0.00054 0.00066 0.00003 -0.00065 0.00062 -0.00028 -0.00012 0.00046 -0.00013 -0.00014 0.00022 -0.00224 -0.00144 0.00075 0.00111 0.00069 0.00038 -0.00016 -0.00018 -0.00011 0.00003 0.00015 0.00004 -0.00014 -0.00007 0.00000 0.00012 0.00020 -0.00018 0.00036 -0.00036 0.00018 -0.00004 -0.00009 0.00015 0.00009 -0.00001 -0.00014 -0.00008 -0.00021 0.00000 -0.00007 0.00008 0.00001 0.00092 0.00008 0.00040 -0.00044 -0.00006 -0.00007 0.00005 0.00005 -0.00050 -0.00049 0.00024 0.00025 0.00004 -0.00005 0.00009 0.00001 -0.00002 -0.00002 0.00005 0.00005 -0.00003 -0.00010 0.00005 -0.00002 -0.00004 0.00015 -0.00004 0.00014 2.62413 2.78703 2.61380 2.54823 2.62823 2.54965 2.74898 2.74108 2.69983 2.72845 2.69562 2.76845 2.70255 2.63448 2.06429 2.64322 2.06772 2.64692 2.06888 2.68869 2.06736 2.69657 2.06754 2.07189 2.07288 2.08081 2.08248 2.08059 2.18448 2.07485 2.05274 2.10723 2.13980 2.03615 2.06599 2.17002 2.04717 2.13158 2.07709 2.07452 2.14229 2.04389 2.09700 2.20898 1.98729 2.08691 2.13471 2.06342 2.08506 2.10632 2.09318 2.08369 2.09204 2.10777 2.08337 2.06785 2.11782 2.09751 2.07240 2.11634 2.09445 2.14962 2.02851 2.10505 2.15973 2.02432 2.09914 1.94263 1.80231 1.94370 1.93833 1.89766 1.93864 -0.00825 3.13357 -1.05867 -3.13946 1.06204 -0.00012 3.14121 0.00008 -3.14130 -0.00066 3.14127 -0.00042 3.14141 -0.00063 3.14111 3.14061 -0.00084 3.14128 -0.00005 0.00001 -3.14132 -3.14111 0.00041 0.00014 -3.14152 -3.14027 0.00098 0.00119 -3.14075 3.14080 -0.00075 -0.00065 3.14098 0.00090 -3.14093 -3.14095 0.00040 3.14062 -0.00037 -0.00065 3.14155 3.14132 -0.00088 -0.00006 3.14092 -0.00019 3.14135 3.14148 -0.00017 -0.00033 3.14156 3.14122 -0.00007 0.00008 3.14144 -3.14147 -0.00010 0.00092 -3.14092 -3.14097 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000049 0.002912 0.000606 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.761313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 8 16 6 14 7 15 5 6 10 7 11 8 9 9 17 12 18 13 19 14 20 15 21 22 23 24 25 26 1.3885 1.4748 1.3834 1.3482 1.391 1.349 1.4546 1.4503 1.4289 1.4437 1.4266 1.4649 1.4301 1.3941 1.0924 1.3985 1.0942 1.4006 1.0948 1.423 1.094 1.4272 1.0941 1.0964 1.097 1.101 1.1021 1.101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 6 7 5 5 6 4 4 7 2 2 4 3 3 5 1 1 6 7 7 8 4 4 12 5 5 13 10 10 14 11 11 15 2 2 12 3 3 13 1 1 1 24 24 25 1 2 3 4 4 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 16 16 16 16 14 15 6 10 10 7 11 11 4 8 8 5 9 9 6 9 9 8 17 17 12 18 18 13 19 19 14 20 20 15 21 21 12 22 22 13 23 23 24 25 26 25 26 26 125.1855 118.8789 117.6235 120.73 122.6035 116.6665 118.3659 124.3373 117.2968 122.1279 118.9964 118.8757 122.7343 117.0969 120.1689 126.568 113.8641 119.5679 122.2915 118.2214 119.487 120.6811 119.9106 119.4083 119.8656 120.7493 119.3851 118.4748 121.3672 120.158 118.7383 121.28 119.9817 123.1708 116.2565 120.5727 123.7415 116.0223 120.2362 111.321 103.2717 111.3396 111.0651 108.7359 111.0629 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 16 16 8 8 8 14 14 6 6 15 15 7 7 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 7 7 2 2 4 4 3 3 5 5 1 1 6 6 4 4 18 18 5 5 19 19 10 10 20 20 11 11 21 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 16 16 16 6 6 14 14 7 7 15 15 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 9 9 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.971169 0.000000 4.678942 5.617455 0.000000 3.779750 2.446497 3.757774 0.000000 4.214449 3.761123 2.456157 1.446363 0.000000 2.533948 1.377182 4.241287 1.423309 2.490731 0.000000 3.618138 4.233301 1.385644 2.472936 1.424915 2.856535 0.000000 1.363694 2.456795 3.677990 2.484582 2.859164 1.465168 2.440877 0.000000 2.271308 3.709095 2.412512 2.849261 2.479313 2.466975 1.432134 1.373447 0.000000 4.963812 2.806647 4.965027 1.424049 2.511497 2.433995 3.792517 3.774085 4.272377 0.000000 5.627991 4.967452 2.818001 2.522555 1.419657 3.809354 2.435242 4.276893 3.756191 2.982570 0.000000 5.184624 2.422726 6.173361 2.430286 3.764277 2.776979 4.902698 4.242131 5.078243 1.377840 4.359735 0.000000 6.345100 6.173243 2.427821 3.770074 2.425275 4.915007 2.775965 5.066656 4.207875 4.360723 1.379304 5.737067 0.000000 4.307071 1.336859 6.409742 2.776965 4.222637 2.339986 5.041225 3.678594 4.806327 2.407806 5.165380 1.422557 6.492906 0.000000 5.899106 6.405820 1.336994 4.219503 2.775063 5.047498 2.339891 4.778886 3.633800 5.160865 2.411510 6.489196 1.423662 6.991118 0.000000 1.450464 2.739235 6.050316 4.423982 5.213802 3.008293 4.886767 2.456073 3.641780 5.324001 6.625775 5.160044 7.509222 3.980899 7.215109 0.000000 2.465599 4.601430 2.613121 3.942955 3.457491 3.466620 2.177745 2.147644 1.093893 5.366244 4.612024 6.147798 4.814425 5.782840 3.946623 3.915570 0.000000 5.918396 3.898546 5.117026 2.176134 2.737807 3.426203 4.151512 4.655617 4.922482 1.091904 2.644477 2.149304 3.976790 3.409308 5.024974 6.379549 5.998641 0.000000 6.304227 5.127609 3.909392 2.762792 2.174839 4.176386 3.428387 4.941098 4.646827 2.658603 1.091392 3.985855 2.149327 5.038294 3.411539 7.142178 5.580130 1.957724 0.000000 6.243022 3.391040 7.111113 3.429038 4.663940 3.864104 5.891558 5.329237 6.150372 2.156932 5.036534 1.088048 6.407953 2.178965 7.302493 6.119601 7.225789 2.502418 4.459259 0.000000 7.427402 7.111815 3.392302 4.673007 3.422447 5.904570 3.861195 6.139112 5.292661 5.042190 2.156524 6.411286 1.086200 7.308143 2.177333 8.573112 5.870800 4.456868 2.501033 6.955017 0.000000 4.925313 2.075281 7.476077 3.873510 5.318765 3.318657 6.099323 4.531709 5.754329 3.407013 6.246365 2.193886 7.582686 1.096839 8.085252 4.288369 6.674194 4.326769 6.063523 2.521557 8.380488 0.000000 6.753964 7.473609 2.075221 5.316616 3.872790 6.106621 3.321891 5.724794 4.487306 6.242927 3.409613 7.579886 2.193038 8.086411 1.097893 8.121512 4.594296 6.051208 4.326722 8.375444 2.516402 9.179713 0.000000 2.098844 2.501537 6.366623 4.381163 5.303376 3.005678 5.146574 2.783384 4.028136 5.126040 6.675959 4.830799 7.640445 3.609299 7.461404 1.094218 4.425687 6.189864 7.100443 5.732366 8.678121 3.824979 8.405263 0.000000 1.977643 3.833083 6.629626 5.443216 6.108546 4.046981 5.595525 3.261995 4.237060 6.403950 7.528190 6.255219 8.310312 5.052834 7.870349 1.097197 4.241403 7.449223 8.117077 7.205177 9.389346 5.278310 8.700394 1.813735 0.000000 2.098847 2.501410 6.366715 4.381053 5.303397 3.005603 5.146641 2.783427 4.028228 5.125775 6.676048 4.830452 7.640582 3.609027 7.461520 1.094251 4.425810 6.189577 7.100530 5.731926 8.678307 3.824751 8.405379 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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 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 -18.79261 -14.00944 -13.99404 -9.97315 -9.96059 -9.94869 -9.94535 -9.93814 -9.93748 -9.93331 -9.93262 -9.92670 -9.92634 -9.92472 -9.91396 -9.89844 -0.98421 -0.88568 -0.87001 -0.78272 -0.75279 -0.73414 -0.69779 -0.69305 -0.63466 -0.60755 -0.59568 -0.56686 -0.55292 -0.50937 -0.49418 -0.48027 -0.45615 -0.44596 -0.42595 -0.42002 -0.41662 -0.41017 -0.38571 -0.38434 -0.37468 -0.36564 -0.35996 -0.35604 -0.33393 -0.33230 -0.32161 -0.29515 -0.28465 -0.26800 -0.26412 -0.23094 -0.21120 -0.19958 -0.18772 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13226 0.85941 0.94303 0.88608 1.02322 1.13749 1.29651 0.16693 0.33386 0.46449 1.15969 0.83032 0.88263 0.74383 1.02838 1.08738 0.83082 0.06432 0.08398 0.29437 1.15974 0.83030 0.88782 0.74910 0.93547 1.16399 0.82854 -0.08010 0.25347 0.28234 1.17429 0.81374 0.75370 0.44164 0.92467 0.92378 0.78014 -0.20827 -0.17772 0.21415 1.17426 0.81378 0.75052 0.43405 0.91525 0.92611 0.79997 -0.17763 -0.15416 0.21721 1.17431 0.81379 0.75518 0.43245 0.87445 0.91889 0.80673 0.11250 0.11279 0.23284 1.17436 0.81378 0.76221 0.40948 0.88194 0.93195 0.77484 0.03900 0.06135 0.21834 1.17441 0.81383 0.77551 0.29758 0.90813 0.83977 0.80499 -0.10664 -0.01086 0.19658 1.17429 0.81397 0.74769 0.57711 0.91017 0.94795 0.78922 0.15654 0.20003 0.22850 1.17435 0.81398 0.75613 0.52210 0.94863 0.93490 0.74332 0.05720 0.11289 0.22545 1.17435 0.81399 0.75590 0.51506 0.93620 0.94544 0.74639 -0.00655 0.17577 0.23051 1.17436 0.81407 0.75435 0.52117 0.92727 0.94380 0.76037 -0.05389 0.11926 0.24020 1.17435 0.81409 0.75243 0.51692 0.93816 0.92600 0.77099 0.04319 0.02758 0.24838 1.17440 0.81414 0.76855 0.50353 0.96154 0.87829 0.75304 0.16653 0.15035 0.21675 1.17442 0.81413 0.77017 0.50484 0.93990 0.90194 0.74316 0.15229 0.16218 0.21761 1.17435 0.81418 0.75642 0.66858 0.67229 0.98643 0.98089 0.05276 0.18340 0.20820 0.50616 0.20492 0.51923 0.24858 0.52085 0.25249 0.51617 0.24802 0.51736 0.24957 0.51676 0.23849 0.51628 0.24234 0.51459 0.24946 0.51751 0.26375 0.51458 0.24946 -1.4892 4.1743 0.0928 4.4330 -81.9286 -85.5159 -95.7386 6.5529 -1.3421 0.0273 5.7991 2.2118 -8.0109 6.5529 -1.3421 0.0273 -14.4872 54.3864 -38.8118 -28.5088 29.3349 -12.6287 -11.5617 1.2880 -10.4087 -1.1567 -2608.9185 -1499.1874 -136.9147 -7.7655 75.9575 -52.2674 15.3249 113.3039 10.7891 -684.3877 -539.8902 -308.6540 1.9911 25.6709 -23.6749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964315 0.000000 4.731537 5.652330 0.000000 3.826820 2.480143 3.786441 0.000000 4.282621 3.800797 2.488192 1.454564 0.000000 2.549086 1.383387 4.270509 1.450301 2.524890 0.000000 3.679863 4.264556 1.391013 2.489070 1.443715 2.881666 0.000000 1.388534 2.454506 3.705143 2.510263 2.901194 1.464941 2.473579 0.000000 2.331885 3.720263 2.406701 2.853794 2.490895 2.470819 1.430071 1.394062 0.000000 4.996930 2.829248 5.012387 1.428897 2.529288 2.450557 3.819891 3.792976 4.281051 0.000000 5.702318 5.025698 2.851829 2.547959 1.426644 3.857633 2.451275 4.325208 3.768856 3.029312 0.000000 5.204843 2.437610 6.233075 2.457043 3.802482 2.794965 4.944838 4.259893 5.097649 1.398546 4.427012 0.000000 6.420272 6.238846 2.448505 3.808625 2.446803 4.969123 2.787002 5.115906 4.216764 4.427552 1.400557 5.823920 0.000000 4.311964 1.348185 6.455441 2.806198 4.259941 2.352204 5.077214 3.686967 4.822616 2.424587 5.225852 1.423020 6.567156 0.000000 5.961885 6.451900 1.348954 4.248472 2.797214 5.085417 2.344062 4.815000 3.634550 5.213690 2.433208 6.558582 1.427172 7.046870 0.000000 1.474830 2.821449 6.147993 4.553861 5.350539 3.111287 5.001813 2.542282 3.742297 5.439619 6.771673 5.258410 7.649676 4.065600 7.329762 0.000000 2.513837 4.603780 2.594938 3.946042 3.468097 3.463813 2.171606 2.153114 1.092387 5.373437 4.621890 6.163222 4.815913 5.792887 3.939693 3.986350 0.000000 5.968965 3.923289 5.195164 2.190491 2.772127 3.454049 4.201480 4.692165 4.950783 1.094189 2.713739 2.157776 4.073400 3.419413 5.109342 6.504416 6.027485 0.000000 6.402485 5.224482 3.946353 2.818893 2.197954 4.257639 3.458300 5.014631 4.678583 2.744129 1.094792 4.093395 2.159828 5.138878 3.427610 7.322393 5.606067 2.063026 0.000000 6.267530 3.413021 7.177775 3.457292 4.703349 3.888151 5.938116 5.352921 6.174975 2.178428 5.106164 1.093995 6.501466 2.187696 7.379025 6.219210 7.246827 2.505345 4.567331 0.000000 7.510670 7.188971 3.420262 4.719571 3.449046 5.968437 3.880139 6.196685 5.309396 5.120416 2.179411 6.511822 1.094089 7.395072 2.189621 8.723662 5.879743 4.564934 2.505892 7.063892 0.000000 4.916849 2.080296 7.518675 3.902299 5.355567 3.327655 6.133367 4.534444 5.768649 3.425304 6.307608 2.194155 7.657773 1.096428 8.139738 4.348552 6.681191 4.335939 6.166709 2.530307 8.469703 0.000000 6.810134 7.515469 2.078792 5.344359 3.893994 6.140583 3.323686 5.755340 4.484720 6.296812 3.431059 7.649935 2.194730 8.140176 1.096955 8.224015 4.583197 6.139398 4.339703 8.454311 2.526302 9.231923 0.000000 2.137340 2.601961 6.499314 4.539003 5.470300 3.134219 5.292841 2.890963 4.153721 5.265264 6.855089 4.944303 7.817565 3.705105 7.612297 1.101032 4.521420 6.336662 7.314374 5.843191 8.866296 3.885077 8.545128 0.000000 2.033703 3.921632 6.726771 5.574025 6.246861 4.151253 5.713429 3.356101 4.348515 6.522343 7.673421 6.359131 8.447669 5.146271 7.983055 1.102070 4.329139 7.577590 8.295265 7.311329 9.535838 5.352403 8.799657 1.816343 0.000000 2.137584 2.593833 6.505490 4.538172 5.472298 3.131819 5.297172 2.891937 4.158004 5.262605 6.857203 4.938856 7.821498 3.696963 7.618093 1.101050 4.527399 6.334815 7.315035 5.837283 8.870106 3.874748 8.551900 1.789797 1.816333 0.000000 0.8816182 0.4520800 0.2994115 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 35346 LenC2= 6259 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -685.028074408466 -685.087507656560 -0.059433248094 -685.158125380922 -0.070617724362 -685.162796232022 -0.004670851100 -685.192212688064 -0.029416456041 -685.194091616101 -0.001878928038 -685.194149036685 -0.000057420584 -685.194174296063 -0.000025259378 -685.194177251579 -0.000002955516 -685.194111980478 0.000065271101 -685.194112146487 -0.000000166009 -685.194112136760 0.000000009727 -685.194112243002 -0.000000106242 -685.194112254551 -0.000000011549 -685.194112254829 -0.000000000279 -685.194112254876 -0.000000000047 -685.194112254893 -0.000000000017 -685.194112255 17 6.824582569013e+02 -3.607532176183e+03 1.233760300395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85912254e-01 1.64229691e+00 3.65021654e-02 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.004156745 -0.006025341 0.000368336 -0.004686851 -0.005974388 0.000391705 -0.000933232 -0.012547365 0.000168482 0.010236155 0.006471995 -0.000839595 -0.003347528 0.007050155 0.000212198 -0.005178676 -0.010204104 0.000452190 0.002970618 -0.009402865 -0.000158334 -0.000076709 0.006798153 -0.000075373 0.023642570 0.005921868 -0.001883034 0.013064901 -0.001029150 -0.001005176 -0.012178469 0.006603225 0.000898427 -0.014266334 0.004564253 0.001081457 0.013972272 -0.002146984 -0.001092305 -0.003597308 0.005803223 0.000235000 0.005652901 0.002695006 -0.000414321 -0.004489034 -0.013652767 0.000371676 -0.001152983 0.001432548 0.000093278 -0.001039375 0.001987141 0.000049186 0.002101333 0.002389998 -0.000167166 -0.001539553 0.003917380 0.000091172 0.003997629 0.003775203 -0.000332467 0.000205641 -0.000095206 -0.000019781 -0.000604607 -0.000155457 0.000057778 -0.005375550 0.002031713 0.001280708 -0.007713650 -0.002268754 0.000632221 -0.005507415 0.002060521 -0.000396262 0.023642570 0.005814160 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -685.199722679599 -685.199735956555 -0.000013276956 -685.199733679418 0.000002277136 -685.199736552774 -0.000002873355 -685.199736617283 -0.000000064510 -685.199736627336 -0.000000010052 -685.199736628193 -0.000000000858 -685.199736628404 -0.000000000211 -685.199736628398 0.000000000006 -685.199736628389 0.000000000010 -685.199736628 10 6.818920479795e+02 -3.587201473217e+03 1.223971396018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85943 0.94140 0.89379 1.01366 1.13277 1.29346 0.18507 0.34380 0.46977 1.15973 0.83030 0.88410 0.75556 1.02046 1.08056 0.83086 0.06782 0.08835 0.29523 1.15979 0.83025 0.89063 0.76239 0.92892 1.15458 0.82798 -0.07256 0.25351 0.28411 1.17433 0.81377 0.75203 0.46721 0.91562 0.91638 0.77793 -0.21657 -0.17442 0.21631 1.17429 0.81381 0.74930 0.45521 0.90958 0.91833 0.79638 -0.18526 -0.16854 0.21857 1.17435 0.81381 0.75554 0.44779 0.86796 0.91386 0.79933 0.11088 0.11401 0.23558 1.17438 0.81380 0.76195 0.41860 0.88030 0.92470 0.77290 0.03060 0.07106 0.22076 1.17446 0.81386 0.77322 0.32821 0.89541 0.83098 0.79996 -0.10534 -0.00701 0.19786 1.17431 0.81399 0.74821 0.57998 0.90295 0.94953 0.78531 0.15436 0.19581 0.23361 1.17438 0.81400 0.75571 0.53729 0.94010 0.93243 0.73924 0.06341 0.11079 0.22964 1.17438 0.81401 0.75545 0.53225 0.92656 0.94271 0.74165 -0.00078 0.17653 0.23372 1.17438 0.81410 0.75439 0.52384 0.91918 0.93966 0.75850 -0.04896 0.11604 0.24401 1.17438 0.81412 0.75268 0.52094 0.92931 0.92103 0.76757 0.04636 0.02461 0.25210 1.17441 0.81415 0.76902 0.50229 0.96009 0.87421 0.75113 0.16428 0.14451 0.21992 1.17444 0.81414 0.77066 0.50549 0.93658 0.89925 0.74101 0.14972 0.15890 0.22068 1.17439 0.81424 0.75408 0.67217 0.66350 0.97962 0.97726 0.05647 0.18617 0.21037 0.50693 0.20614 0.51779 0.24907 0.51841 0.25215 0.51339 0.25409 0.51372 0.25743 0.51668 0.23905 0.51643 0.24185 0.51165 0.25245 0.51423 0.26616 0.51155 0.25189 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.265432 -0.012957 -0.019617 0.357404 0.318341 -0.233119 -0.069040 0.298400 -0.538053 -0.296994 -0.296480 -0.195133 -0.203114 -0.374017 -0.370871 -0.488258 0.286928 0.233140 0.229434 0.232527 0.228856 0.244265 0.241714 0.235897 0.219615 0.236564 0.00000 -5.99179246e-01 1.62530679e+00 4.19957498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5230 4.1311 0.1067 4.4042 -80.5589 -84.9306 -96.2654 7.2499 -1.5247 -0.0627 6.6927 2.3211 -9.0138 7.2499 -1.5247 -0.0627 -19.0323 52.3191 -38.6862 -31.4856 26.0648 -12.0050 -12.2149 0.6333 -9.9441 -0.7775 -2646.9485 -1516.7647 -138.2987 -0.6888 74.4009 -50.7886 14.6519 116.1369 11.2722 -686.3687 -554.9021 -315.2415 0.1799 24.4614 -27.0397 0 -685.1997366 5.264E-9 1.067E-4 4.9758952,1.7256565,-6.7015517,5.3901418,-1.1335756,-0.0466529 C01 [X(C13H10N2O1)] -0.5991792 1.6253068 0.0419957 @ -0.000102094 -0.000124234 -0.000041527 0.000209542 -0.000212237 0.000000650 -0.000267903 -0.000131866 0.000028074 -0.000039764 0.000169209 0.000019377 0.000114151 0.000068071 -0.000015725 -0.000326183 0.000006013 -0.000040581 0.000323984 -0.000091449 -0.000025078 0.000021050 -0.000010264 0.000087721 0.000035978 0.000048806 0.000009680 0.000201182 -0.000111499 -0.000026386 -0.000161389 -0.000023688 0.000023780 -0.000182639 -0.000085005 0.000006184 0.000103339 -0.000138915 -0.000002789 -0.000025380 0.000334115 -0.000012244 0.000116438 0.000275804 -0.000009491 0.000015008 0.000032326 -0.000122807 -0.000028882 -0.000007310 0.000011977 -0.000018577 0.000022387 -0.000002995 0.000024974 0.000015755 -0.000004441 0.000039618 0.000032319 -0.000013537 -0.000015022 0.000035249 0.000005816 0.000009823 -0.000068463 -0.000010297 -0.000045122 -0.000081307 0.000018771 -0.000004183 0.000028175 0.000069104 0.000018537 0.000026258 0.000028284 -0.000016485 -0.000008252 0.000018480 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000285359 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23118.inp" -scrdir="/scratch/" chk=000285359-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 000285359 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000116 0.010805 0.003283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.499008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.1382872444 180 424 180 55 55 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964315 0.000000 4.731537 5.652330 0.000000 3.826820 2.480143 3.786440 0.000000 4.282620 3.800797 2.488191 1.454564 0.000000 2.549086 1.383388 4.270509 1.450301 2.524890 0.000000 3.679864 4.264557 1.391012 2.489070 1.443715 2.881666 0.000000 1.388534 2.454507 3.705143 2.510263 2.901193 1.464942 2.473579 0.000000 2.331885 3.720264 2.406701 2.853794 2.490895 2.470819 1.430071 1.394062 0.000000 4.996930 2.829248 5.012387 1.428897 2.529289 2.450557 3.819892 3.792976 4.281051 0.000000 5.702318 5.025699 2.851828 2.547959 1.426644 3.857633 2.451276 4.325208 3.768856 3.029312 0.000000 5.204842 2.437609 6.233075 2.457043 3.802483 2.794964 4.944838 4.259893 5.097649 1.398546 4.427012 0.000000 6.420273 6.238846 2.448505 3.808626 2.446804 4.969123 2.787003 5.115906 4.216764 4.427552 1.400558 5.823920 0.000000 4.311963 1.348184 6.455441 2.806198 4.259941 2.352204 5.077215 3.686967 4.822616 2.424588 5.225852 1.423020 6.567157 0.000000 5.961885 6.451901 1.348954 4.248472 2.797214 5.085416 2.344062 4.815000 3.634550 5.213690 2.433208 6.558582 1.427172 7.046871 0.000000 1.474830 2.821449 6.147993 4.553861 5.350539 3.111287 5.001813 2.542282 3.742297 5.439620 6.771674 5.258410 7.649676 4.065600 7.329763 0.000000 2.513837 4.603781 2.594938 3.946042 3.468096 3.463813 2.171605 2.153114 1.092387 5.373437 4.621890 6.163221 4.815913 5.792886 3.939692 3.986350 0.000000 5.968965 3.923289 5.195164 2.190492 2.772128 3.454049 4.201481 4.692165 4.950783 1.094189 2.713739 2.157777 4.073401 3.419413 5.109342 6.504416 6.027485 0.000000 6.402485 5.224483 3.946352 2.818893 2.197955 4.257639 3.458300 5.014631 4.678583 2.744129 1.094791 4.093396 2.159828 5.138878 3.427610 7.322394 5.606067 2.063026 0.000000 6.267529 3.413020 7.177774 3.457292 4.703350 3.888151 5.938116 5.352921 6.174975 2.178428 5.106164 1.093995 6.501466 2.187697 7.379025 6.219210 7.246827 2.505344 4.567332 0.000000 7.510670 7.188972 3.420262 4.719571 3.449046 5.968436 3.880139 6.196685 5.309396 5.120415 2.179410 6.511821 1.094088 7.395072 2.189621 8.723662 5.879742 4.564934 2.505891 7.063892 0.000000 4.916849 2.080295 7.518674 3.902299 5.355567 3.327654 6.133367 4.534444 5.768649 3.425304 6.307608 2.194154 7.657773 1.096428 8.139738 4.348552 6.681191 4.335939 6.166709 2.530307 8.469703 0.000000 6.810134 7.515470 2.078792 5.344359 3.893994 6.140582 3.323686 5.755340 4.484720 6.296812 3.431059 7.649934 2.194730 8.140176 1.096955 8.224015 4.583197 6.139398 4.339703 8.454311 2.526303 9.231923 0.000000 2.137339 2.601962 6.499315 4.539003 5.470300 3.134220 5.292842 2.890964 4.153722 5.265265 6.855090 4.944303 7.817566 3.705106 7.612298 1.101032 4.521420 6.336663 7.314375 5.843192 8.866296 3.885077 8.545128 0.000000 2.033703 3.921633 6.726771 5.574025 6.246861 4.151253 5.713429 3.356101 4.348515 6.522343 7.673421 6.359131 8.447669 5.146271 7.983056 1.102070 4.329140 7.577590 8.295266 7.311330 9.535838 5.352403 8.799656 1.816342 0.000000 2.137584 2.593834 6.505490 4.538173 5.472298 3.131819 5.297173 2.891937 4.158004 5.262605 6.857203 4.938856 7.821498 3.696963 7.618094 1.101050 4.527399 6.334815 7.315036 5.837283 8.870106 3.874748 8.551900 1.789797 1.816333 0.000000 C13H10N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.1518999999999 AuxInfo=1/0/N:16,13,12,11,10,15,14,9,5,4,7,8,6,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:26ON2N2C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s4;s2s4;s3s5;s1s6;s7s8;s4;s5;s10;s11;s2s12;s3s13;s1;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8816183 0.4520800 0.2994115 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= 35346 LenC2= 6259 LenP2D= 21482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.06D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -685.042398466750 -685.098240187537 -0.055841720787 -685.158642491728 -0.060402304191 -685.161179904257 -0.002537412529 -685.197302647146 -0.036122742889 -685.199451883990 -0.002149236844 -685.199545417022 -0.000093533032 -685.199583812168 -0.000038395146 -685.199588128688 -0.000004316520 -685.199696778519 -0.000108649831 -685.199696849383 -0.000000070864 -685.199696956757 -0.000000107374 -685.199697082927 -0.000000126170 -685.199697098081 -0.000000015154 -685.199697098581 -0.000000000500 -685.199697098615 -0.000000000033 -685.199697098621 -0.000000000007 -685.199697099 17 6.818922969131e+02 -3.587201894809e+03 1.223971613553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.49D-15 1.23D-09 XBig12= 9.43D+02 1.73D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.49D-15 1.23D-09 XBig12= 2.49D+02 3.52D+00. 78 vectors produced by pass 2 Test12= 8.49D-15 1.23D-09 XBig12= 1.93D+00 1.27D-01. 78 vectors produced by pass 3 Test12= 8.49D-15 1.23D-09 XBig12= 9.91D-04 3.11D-03. 65 vectors produced by pass 4 Test12= 8.49D-15 1.23D-09 XBig12= 1.86D-07 3.59D-05. 15 vectors produced by pass 5 Test12= 8.49D-15 1.23D-09 XBig12= 1.53D-11 5.09D-07. 2 vectors produced by pass 6 Test12= 8.49D-15 1.23D-09 XBig12= 5.58D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.782 -10.343 182.687 0.017 0.010 64.315 576.940 -28.956 408.459 0.138 0.077 98.918 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1320.900S 2018-03-29T02:16:45.000+02:00 -18.79276 -14.01110 -13.99738 -9.97777 -9.96258 -9.94930 -9.94859 -9.94226 -9.93926 -9.93878 -9.93583 -9.93165 -9.92898 -9.92859 -9.91802 -9.90219 -0.96712 -0.87933 -0.86600 -0.77779 -0.74870 -0.73069 -0.69389 -0.68915 -0.63313 -0.60532 -0.59443 -0.56590 -0.55084 -0.50746 -0.49198 -0.47784 -0.45515 -0.44416 -0.42368 -0.41891 -0.40773 -0.40596 -0.38397 -0.38131 -0.37461 -0.36741 -0.35692 -0.35537 -0.33402 -0.33252 -0.31822 -0.29359 -0.27917 -0.26626 -0.26149 -0.22982 -0.21407 -0.20344 -0.18823 -0.09076 -0.08826 -0.04760 -0.02785 0.02337 0.04359 0.06342 0.07629 0.09595 0.10462 0.11843 0.12235 0.12965 0.13953 0.14694 0.15560 0.16768 0.17604 0.18336 0.18853 0.19084 0.19984 0.20835 0.21811 0.22591 0.23139 0.23420 0.24601 0.25153 0.26004 0.26447 0.27213 0.27668 0.30171 0.30255 0.30625 0.31236 0.32208 0.32900 0.33725 0.34288 0.35081 0.35421 0.35701 0.36224 0.36528 0.36615 0.37404 0.38269 0.39285 0.39837 0.40023 0.42295 0.43054 0.43544 0.44698 0.46267 0.46312 0.47059 0.47302 0.51944 0.53819 0.54653 0.56234 0.57584 0.58306 0.60492 0.61978 0.62027 0.63713 0.64519 0.65353 0.67836 0.68022 0.71616 0.74867 0.78139 0.79521 0.81541 0.82216 0.85070 0.86421 0.88821 0.90650 0.91667 0.92624 0.93994 0.96841 0.97559 1.00949 1.02924 1.06197 1.07718 1.08887 1.10870 1.11381 1.15680 1.16596 1.18177 1.20063 1.21019 1.26905 1.31883 1.35393 1.40625 1.44817 1.47511 1.53556 1.77217 22.24767 22.45418 22.46008 22.52175 22.54605 22.56441 22.59748 22.63247 22.66765 22.69792 22.71660 22.74294 22.78459 31.52941 31.56186 41.55469 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N N C C C C C C C C C C C C C H H H H H H H H H H -0.265457 -0.012906 -0.019659 0.357309 0.318280 -0.233364 -0.068876 0.298502 -0.537937 -0.297081 -0.296474 -0.195103 -0.203122 -0.373883 -0.370813 -0.488298 0.286903 0.233172 0.229410 0.232545 0.228844 0.244205 0.241713 0.235908 0.219624 0.236557 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 O N N C C C C C C C C C C C C C -0.265457 -0.012906 -0.019659 0.357309 0.318280 -0.233364 -0.068876 0.298502 -0.251035 -0.063908 -0.067064 0.037442 0.025723 -0.129678 -0.129100 0.203791 0.00000 -3.29182133e-01 1.70118457e+00 4.30734644e-03 2.59781571e+02 -1.03427173e+01 1.82686598e+02 1.67016732e-02 9.74886840e-03 6.43147281e+01 -31.7544 -12.3639 -9.1514 -0.0005 -0.0004 0.0002 4.0898 81.6064 96.4835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -31.6620 81.6044 96.4831 134.6793 216.8543 218.1746 238.1179 245.2291 299.1393 339.4400 401.0876 410.4186 420.8396 439.9624 481.8634 511.0766 574.1100 604.4540 617.5878 632.4437 634.0969 702.1201 771.8332 780.7275 787.9411 798.5965 844.3362 870.3628 898.7279 935.0680 939.9483 939.9616 967.3756 974.0170 984.7669 1040.2685 1051.0947 1072.4831 1108.1847 1113.7819 1141.8109 1160.9622 1180.1278 1218.1656 1246.0580 1276.2983 1325.0584 1342.7982 1353.3550 1373.2026 1392.6038 1417.7946 1425.3748 1450.3642 1450.5799 1452.8859 1469.8772 1508.4203 1546.8028 1577.6833 1583.8122 1608.3732 3004.8233 3120.7491 3121.3469 3121.9909 3125.0558 3136.7545 3147.9703 3168.3446 3171.8811 3185.9867 3.0444 4.9781 4.4631 4.2986 2.3952 1.3770 4.1448 5.0670 4.9904 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