Gaussian 09 GINC-KIMIK2079 CBGUSER 000201252 EM64L-G09RevD.01 4-Nov-2017 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 238.1799999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20768.inp" -scrdir="/scratch/" chk=000201252.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 000201252 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 19 3 8 19 19 31 32 6 7 8 20 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.4293 1.4112 1.3599 1.3307 1.3556 1.3834 1.0174 1.0143 1.5204 1.5204 1.4876 1.1325 1.4032 1.4013 1.4033 1.4013 1.3975 1.0881 1.3975 1.0881 1.3977 1.0924 1.3977 1.0924 1.3984 1.0887 1.3984 1.0887 1.3983 1.0894 1.3982 1.0894 1.0882 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 3 2 19 19 31 6 6 6 7 7 8 5 5 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 8 19 31 32 32 7 8 20 8 20 20 9 11 11 10 12 12 2 5 5 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 4 4 102.9182 109.7733 107.6608 115.232 115.8382 113.8633 110.1937 111.8284 108.3527 112.0348 108.2485 105.9677 118.6781 121.5248 119.7892 118.6037 121.6005 119.7874 109.4925 114.399 136.1081 119.9938 120.418 119.5876 119.9987 120.4286 119.5726 119.9445 120.372 119.6832 119.9392 120.4164 119.6434 120.192 119.8177 119.9903 120.1893 119.8155 119.9952 120.2812 119.6763 120.0424 120.2892 119.6691 120.0416 119.7987 120.0991 120.1022 119.7957 120.102 120.1023 110.1501 116.5978 132.9882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 19 19 8 8 8 3 3 2 2 31 31 32 32 7 7 8 8 20 20 6 6 8 8 20 20 6 6 7 7 20 20 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 19 19 3 8 8 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 2 5 3 4 19 1 5 1 4 1 3 1 3 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 30 -0.4507 179.7435 0.7008 -174.1698 0.4018 0.048 179.793 -0.7029 173.0228 -162.358 24.2308 -25.8809 160.7079 102.0114 -76.9628 -132.6829 48.3429 -16.2531 164.7726 -101.734 77.2065 133.0779 -47.9816 16.5945 -164.4649 116.2445 -63.4915 -119.473 60.791 -1.6216 178.6424 -179.1405 0.6001 -0.1479 179.5926 179.221 -1.0049 0.2579 -179.968 179.0911 -0.7557 0.1308 -179.716 -179.1771 1.1906 -0.2489 -179.8812 -0.0345 179.9219 -179.7772 0.1792 0.0366 -179.9856 179.8848 -0.1374 -0.1864 179.839 -179.9621 0.0633 0.2006 -179.7496 179.8357 -0.1145 0.1068 -179.9481 -179.8495 0.0955 -0.0858 179.8934 179.9364 -0.0844 0.0038 -179.9412 179.9783 0.0333 -0.033 179.9878 179.9171 -0.0621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8923 LenP2D= 29347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.01D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00378 0.00576 0.00664 0.01092 0.01434 0.01440 0.01549 0.01986 0.02065 0.02076 0.02084 0.02089 0.02096 0.02107 0.02111 0.02111 0.02112 0.02114 0.02116 0.02116 0.02117 0.02118 0.02132 0.02291 0.04310 0.05010 0.05747 0.06516 0.06529 0.15011 0.15911 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16012 0.16019 0.16056 0.17967 0.19325 0.21234 0.21982 0.22001 0.22005 0.22046 0.23447 0.23760 0.24134 0.25182 0.25671 0.28017 0.29224 0.30443 0.30964 0.32340 0.32789 0.34540 0.34579 0.34887 0.34902 0.34962 0.34984 0.35019 0.35035 0.35039 0.35401 0.38077 0.40843 0.41612 0.41718 0.41734 0.42131 0.44760 0.45030 0.45324 0.45482 0.45632 0.45826 0.45873 0.45921 0.46027 0.46063 0.49351 0.53523 0.55079 0.58557 RFO step: Lambda=-1.35616923D-08. 1 2 0.00139507 0.00000090 0.00000057 0.00000021 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 R29 R30 R31 R32 R33 R34 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2.72005 2.66573 2.73727 2.50241 2.53248 2.58161 1.91912 1.91800 2.92047 2.92146 2.83894 2.08908 2.67740 2.67767 2.67711 2.67756 2.67015 2.07385 2.67040 2.07377 2.66931 2.06994 2.66906 2.07011 2.67132 2.07096 2.67104 2.07094 2.67261 2.07093 2.67297 2.07090 2.07075 2.07073 1.77929 1.88957 1.83527 2.07029 2.10846 2.10443 1.93653 1.96777 1.87269 1.96360 1.87271 1.84313 2.07550 2.12771 2.07923 2.07732 2.12528 2.07983 1.94127 2.04445 2.29744 2.10600 2.08972 2.08746 2.10562 2.08977 2.08779 2.09774 2.08790 2.09738 2.09754 2.08775 2.09773 2.09458 2.09180 2.09680 2.09446 2.09190 2.09682 2.10286 2.08659 2.09373 2.10260 2.08695 2.09363 2.08595 2.09799 2.09925 2.08629 2.09785 2.09903 1.97938 2.05393 2.24987 0.00001 3.13579 0.00005 3.14112 0.00008 -0.00006 -3.13473 -0.00008 -3.14108 -3.13968 0.00130 0.00203 -3.14018 1.62448 -1.47553 -2.43814 0.74503 -0.41616 2.76701 -1.65113 1.44839 2.40921 -0.77445 0.38950 -2.79416 2.05780 -1.09104 -2.01924 1.11511 0.01820 -3.13064 -3.09653 0.04264 0.00465 -3.13936 3.09652 -0.06490 -0.00340 3.11836 3.09518 -0.04453 -0.00546 3.13803 -3.09511 0.06597 0.00435 -3.11775 -0.00165 -3.13971 -3.14083 0.00429 0.00171 3.13982 3.14141 -0.00366 -0.00082 3.13860 -3.12248 0.01694 0.00048 -3.13903 3.12247 -0.01704 -0.00260 -3.14025 3.13544 -0.00221 0.00316 3.14044 -3.13494 0.00233 0.00384 3.14149 -3.13557 0.00207 -0.00426 -3.14153 3.13524 -0.00203 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00013 -0.00024 0.00003 -0.00008 -0.00004 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 0.00007 0.00008 -0.00008 0.00001 0.00007 0.00000 0.00008 -0.00002 -0.00006 -0.00005 0.00005 -0.00008 0.00009 -0.00002 0.00005 -0.00006 0.00001 -0.00007 0.00023 -0.00016 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00005 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0.00001 0.00001 -0.00002 0.00007 0.00007 0.00002 -0.00003 0.00013 -0.00013 -0.00012 -0.00009 -0.00003 -0.00082 -0.00088 -0.00045 -0.00051 -0.00148 -0.00147 -0.00148 -0.00148 -0.00139 -0.00138 -0.00135 -0.00129 -0.00144 -0.00137 -0.00141 -0.00135 0.00006 0.00006 0.00010 0.00009 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00003 0.00004 -0.00002 0.00005 0.00000 -0.00003 -0.00007 -0.00010 0.00000 0.00005 0.00006 0.00012 0.00000 0.00000 0.00005 0.00005 0.00002 0.00001 0.00005 0.00004 0.00002 0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00007 -0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 2.72009 2.66584 2.73703 2.50245 2.53241 2.58158 1.91911 1.91798 2.92051 2.92147 2.83891 2.08909 2.67742 2.67767 2.67708 2.67759 2.67013 2.07386 2.67043 2.07378 2.66933 2.06993 2.66903 2.07010 2.67134 2.07096 2.67102 2.07095 2.67259 2.07094 2.67300 2.07090 2.07075 2.07074 1.77922 1.88964 1.83529 2.07021 2.10848 2.10449 1.93654 1.96787 1.87267 1.96353 1.87265 1.84317 2.07539 2.12785 2.07921 2.07741 2.12518 2.07985 1.94123 2.04465 2.29729 2.10602 2.08972 2.08744 2.10562 2.08976 2.08781 2.09774 2.08785 2.09742 2.09753 2.08770 2.09779 2.09458 2.09180 2.09681 2.09445 2.09190 2.09683 2.10288 2.08657 2.09374 2.10260 2.08696 2.09362 2.08593 2.09799 2.09926 2.08631 2.09785 2.09902 1.97939 2.05394 2.24985 0.00008 3.13586 0.00007 3.14109 0.00021 -0.00018 -3.13485 -0.00017 -3.14111 -3.14049 0.00043 0.00158 -3.14069 1.62300 -1.47700 -2.43963 0.74356 -0.41756 2.76563 -1.65248 1.44711 2.40777 -0.77583 0.38809 -2.79551 2.05786 -1.09099 -2.01914 1.11520 0.01821 -3.13063 -3.09652 0.04262 0.00466 -3.13939 3.09649 -0.06486 -0.00343 3.11841 3.09517 -0.04456 -0.00552 3.13793 -3.09511 0.06603 0.00442 -3.11763 -0.00165 -3.13971 -3.14079 0.00434 0.00173 3.13983 3.14146 -0.00362 -0.00080 3.13863 -3.12253 0.01690 0.00046 -3.13905 3.12239 -0.01711 -0.00261 -3.14025 3.13544 -0.00221 0.00319 3.14045 -3.13490 0.00236 0.00384 3.14148 -3.13558 0.00206 -0.00429 -3.14155 3.13521 -0.00205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000007 0.005691 0.001395 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.300517e-08 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 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 8 19 3 8 19 19 31 32 6 7 8 20 9 11 10 12 13 21 14 22 15 23 16 24 17 25 18 26 17 27 18 28 29 30 1.4394 1.4106 1.4485 1.3242 1.3401 1.3661 1.0156 1.015 1.5454 1.546 1.5023 1.1055 1.4168 1.417 1.4167 1.4169 1.413 1.0974 1.4131 1.0974 1.4125 1.0954 1.4124 1.0955 1.4136 1.0959 1.4135 1.0959 1.4143 1.0959 1.4145 1.0959 1.0958 1.0958 -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 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 8 3 2 19 19 31 6 6 6 7 7 8 5 5 9 5 5 10 1 1 2 6 6 13 7 7 14 6 6 15 7 7 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16 1 1 3 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 8 19 31 32 32 7 8 20 8 20 20 9 11 11 10 12 12 2 5 5 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 17 27 27 18 28 28 15 29 29 16 30 30 3 4 4 101.9456 108.2643 105.153 118.6191 120.8059 120.575 110.955 112.745 107.2972 112.5058 107.2984 105.6037 118.9176 121.909 119.1313 119.0219 121.7696 119.1654 111.2268 117.1383 131.6338 120.665 119.7322 119.6027 120.6434 119.7349 119.6216 120.1916 119.6277 120.1708 120.1804 119.6193 120.1908 120.0103 119.8514 120.1379 120.0037 119.857 120.1389 120.4852 119.5527 119.9621 120.4702 119.5734 119.9563 119.5159 120.2057 120.278 119.5358 120.1979 120.2658 113.4103 117.6815 128.9082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 19 19 8 8 8 3 3 2 2 31 31 32 32 7 7 8 8 20 20 6 6 8 8 20 20 6 6 7 7 20 20 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 6 6 21 21 7 7 22 22 6 6 23 23 7 7 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 1 1 1 1 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 19 19 3 8 8 19 19 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 2 5 3 4 19 1 5 1 4 1 3 1 3 9 11 9 11 9 11 10 12 10 12 10 12 1 2 1 2 1 2 13 21 13 21 15 23 15 23 14 22 14 22 16 24 16 24 17 25 17 25 18 26 18 26 17 27 17 27 18 28 18 28 15 29 15 29 16 30 16 30 13 29 13 29 14 30 14 0.0005 179.6675 0.0027 179.9729 0.0047 -0.0032 -179.6067 -0.0045 -179.9706 -179.8902 0.0747 0.1162 -179.919 93.0758 -84.5417 -139.6953 42.6872 -23.8444 158.5381 -94.6027 82.9868 138.0375 -44.3729 22.3167 -160.0937 117.9032 -62.5121 -115.6938 63.8909 1.0428 -179.3725 -177.4184 2.4433 0.2663 -179.8721 177.4175 -3.7184 -0.1951 178.669 177.3405 -2.5512 -0.3127 179.7956 -177.3368 3.78 0.2494 -178.6338 -0.0948 -179.8921 -179.9566 0.2461 0.0979 179.8985 179.9898 -0.2097 -0.0469 179.8286 -178.9048 0.9707 0.0275 -179.8531 178.9043 -0.9763 -0.1491 -179.9231 179.6477 -0.1263 0.1812 179.9338 -179.6188 0.1338 0.22 179.9938 -179.655 0.1189 -0.2441 -179.9965 179.636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254542 0.000000 2.268714 1.359873 0.000000 2.377659 3.557827 2.511755 0.000000 2.452022 2.614794 3.679245 4.799959 0.000000 3.506863 3.279103 4.424758 5.761079 1.520363 0.000000 3.535494 3.266619 4.427413 5.732458 1.520386 2.493780 0.000000 1.429257 1.330741 2.201028 3.524528 1.487623 2.491280 2.494331 0.000000 4.338712 4.584786 5.615251 6.587905 2.515550 1.403190 3.416633 3.643208 0.000000 4.376611 4.572265 5.620676 6.551658 2.514670 3.413374 1.403269 3.647495 3.886951 0.000000 4.214917 3.223957 4.424010 6.219750 2.550137 1.401331 3.226565 3.002648 2.426203 4.363673 0.000000 4.245968 3.206331 4.426402 6.181600 2.551036 3.229805 1.401258 3.005700 4.369901 2.426185 3.391462 0.000000 5.543613 5.553785 6.585543 7.679669 3.806497 2.425383 4.611897 4.803846 1.397486 5.090434 2.798007 5.363965 0.000000 5.590341 5.537724 6.592922 7.629779 3.805925 4.609232 2.425486 4.809145 5.091245 1.397458 5.357601 2.798097 6.165172 0.000000 5.446312 4.498601 5.606077 7.365703 3.828822 2.423311 4.473566 4.338514 2.796117 5.462716 1.397650 4.604744 2.419567 6.387274 0.000000 5.487691 4.478863 5.611169 7.313788 3.829395 4.475672 2.423227 4.342857 5.468483 2.795956 4.603301 1.397700 6.393329 2.419492 5.674111 0.000000 6.014932 5.521239 6.584119 8.027258 4.322195 2.802228 5.046952 5.087284 2.423675 5.771754 2.424774 5.464652 1.398431 6.744447 1.398285 6.485564 0.000000 6.063199 5.502277 6.591441 7.970664 4.322226 5.046512 2.802281 5.092668 5.775145 2.423610 5.460211 2.424883 6.747532 1.398423 6.481918 1.398248 7.064325 0.000000 1.411162 2.192147 1.355619 1.383398 3.608337 4.531483 4.547572 2.221700 5.502923 5.525967 4.902118 4.920665 6.589186 6.619411 6.096403 6.123155 6.847690 6.879554 0.000000 2.399270 3.413594 4.218846 4.735166 1.132492 2.162940 2.161586 2.102968 2.575711 2.573166 3.445335 3.444258 3.966934 3.964210 4.577421 4.575632 4.787556 4.785177 3.773176 0.000000 4.350033 5.063564 5.992523 6.598331 2.712723 2.167715 3.563650 3.926039 1.088105 3.692751 3.415531 4.749235 2.153730 4.938693 3.884186 5.769736 3.406300 5.852192 5.651869 2.309524 0.000000 4.381789 5.054302 5.997160 6.569524 2.711428 3.559190 2.167873 3.929379 3.690714 1.088076 4.742744 3.415555 4.935977 2.153520 5.763359 3.883999 5.847426 3.406119 5.671075 2.306855 3.201725 0.000000 4.124784 2.586981 3.817180 5.923214 2.771323 2.169133 3.236259 2.796571 3.419571 4.547350 1.092422 3.008530 3.890403 5.421885 2.158470 4.219467 3.411739 5.290941 4.557261 3.830120 4.324037 5.107915 0.000000 4.144200 2.569478 3.815299 5.891750 2.773622 3.244062 2.169510 2.797630 4.557185 3.419833 3.015172 1.092386 5.432821 3.890449 4.227605 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13244 0.85920 0.96183 0.89100 1.07661 1.14718 1.18913 0.27405 0.35973 0.37381 1.15991 0.83007 0.90230 0.78380 0.88916 0.89126 1.09941 0.11763 0.19280 0.23354 1.15994 0.83012 0.90343 0.78659 0.90669 0.92579 1.03766 0.14995 0.22690 0.20874 1.15915 0.83125 0.83245 0.73997 1.02157 1.12747 0.98503 0.27883 0.42108 0.16113 1.17418 0.81391 0.71380 0.77190 0.87295 0.88404 0.92674 0.06830 0.06260 0.21424 1.17438 0.81389 0.75668 0.36638 0.78187 0.88444 0.92865 0.20197 -0.16698 -0.26188 1.17438 0.81389 0.75658 0.36585 0.87649 0.78994 0.92888 -0.12875 0.16428 -0.26226 1.17451 0.81378 0.78930 0.33791 0.85199 0.85963 0.78934 0.02103 0.13514 0.06144 1.17436 0.81403 0.75273 0.53194 0.77522 0.92637 0.93042 0.24487 0.07983 0.20703 1.17436 0.81403 0.75281 0.53185 0.91201 0.78893 0.93092 0.09306 0.23084 0.20734 1.17434 0.81398 0.75265 0.55039 0.76382 0.94127 0.92916 0.21855 0.07907 0.13996 1.17434 0.81398 0.75278 0.55033 0.92778 0.77761 0.92889 0.09726 0.20143 0.13648 1.17438 0.81412 0.75559 0.51152 0.76115 0.93119 0.93001 0.23855 0.06441 0.04926 1.17438 0.81412 0.75564 0.51126 0.91649 0.77578 0.93007 0.08963 0.21638 0.04596 1.17438 0.81409 0.75539 0.51743 0.75791 0.92466 0.93920 0.24306 -0.01017 0.13049 1.17438 0.81408 0.75536 0.51797 0.90828 0.77367 0.93983 0.00679 0.22463 0.13246 1.17439 0.81414 0.75529 0.52556 0.76333 0.94321 0.91537 0.23816 0.13879 -0.01992 1.17439 0.81414 0.75536 0.52548 0.92605 0.77989 0.91589 0.14439 0.23163 -0.01954 1.17447 0.81413 0.79793 0.21242 0.82566 0.83278 0.84130 0.10603 0.11818 0.13550 0.50085 0.26652 0.52073 0.25082 0.52076 0.25140 0.51397 0.22259 0.51393 0.22191 0.51973 0.25236 0.51973 0.25247 0.51904 0.24982 0.51904 0.24991 0.51947 0.24809 0.51948 0.24818 0.49113 0.17608 0.49337 0.17935 -1.4917 -0.2529 3.6766 3.9757 -90.1133 -106.1317 -103.9072 -5.1230 -10.0426 5.7240 9.9374 -6.0809 -3.8565 -5.1230 -10.0426 5.7240 -69.4404 -40.5052 15.3826 -27.8832 92.7824 41.4250 18.1110 -10.3754 8.3252 -31.3135 -2418.4338 -2853.4128 -733.0067 -158.0013 -141.2100 56.1747 16.3181 -27.8169 28.3841 -889.7916 -615.4920 -600.0818 87.2715 -35.9504 58.1998 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 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281583 0.000000 2.299576 1.448502 0.000000 2.376287 3.563337 2.441721 0.000000 2.510271 2.579501 3.734882 4.843257 0.000000 3.602569 3.253720 4.500110 5.808472 1.545445 0.000000 3.582306 3.258669 4.492900 5.784224 1.545970 2.547028 0.000000 1.439388 1.324220 2.248111 3.513475 1.502302 2.537836 2.534748 0.000000 4.529467 4.614591 5.772133 6.764565 2.552128 1.416818 3.400298 3.739266 0.000000 4.491831 4.613541 5.752482 6.716044 2.553821 3.415552 1.416663 3.728838 3.771883 0.000000 4.256183 3.166831 4.436653 6.164128 2.590587 1.416959 3.362724 3.030415 2.443311 4.451078 0.000000 4.245201 3.181024 4.438944 6.149455 2.589255 3.346889 1.416903 3.034310 4.417537 2.443557 3.630631 0.000000 5.753714 5.604276 6.764739 7.869489 3.861855 2.458849 4.622992 4.920621 1.412982 4.981414 2.827350 5.451874 0.000000 5.712730 5.605324 6.743105 7.811618 3.863106 4.634098 2.458566 4.910969 4.972550 1.413114 5.486787 2.827511 6.037766 0.000000 5.537687 4.484307 5.664900 7.356778 3.883334 2.452780 4.592436 4.402243 2.817092 5.511188 1.412538 4.833724 2.443024 6.466111 0.000000 5.517315 4.496552 5.660736 7.327101 3.882422 4.580514 2.452478 4.402834 5.475893 2.817392 4.842191 1.412405 6.429440 2.443311 5.897281 0.000000 6.184499 5.555208 6.723388 8.135858 4.386909 2.842611 5.117062 5.192668 2.448021 5.739565 2.454060 5.629311 1.413602 6.712069 1.414282 6.616273 0.000000 6.150888 5.561565 6.708270 8.086591 4.386827 5.116300 2.841990 5.187365 5.714443 2.447925 5.653288 2.453931 6.690620 1.413452 6.636955 1.414477 7.107011 0.000000 1.410642 2.215613 1.340128 1.366131 3.636226 4.588360 4.570155 2.214112 5.668189 5.631576 4.886344 4.877511 6.778174 6.736269 6.136110 6.116483 6.983831 6.949329 0.000000 2.465807 3.376403 4.273546 4.822249 1.105493 2.150925 2.151398 2.091045 2.609078 2.606370 3.435798 3.438628 4.012228 4.011052 4.589329 4.591840 4.825223 4.825879 3.820717 0.000000 4.571329 5.108208 6.175861 6.844792 2.738166 2.180366 3.489696 4.026252 1.097435 3.501749 3.438933 4.727653 2.175518 4.732973 3.914519 5.697328 3.439733 5.705639 5.858387 2.360761 0.000000 4.528433 5.102229 6.151194 6.789763 2.740636 3.516542 2.180220 4.012048 3.523645 1.097391 4.767972 3.439044 4.765791 2.175805 5.744734 3.914775 5.750326 3.439727 5.816439 2.354406 2.952186 0.000000 4.066436 2.452412 3.715744 5.734733 2.799504 2.177654 3.431021 2.762208 3.436172 4.718737 1.095362 3.340967 3.922581 5.664966 2.179520 4.578121 3.446054 5.609970 4.419398 3.798788 4.344428 5.207130 0.000000 4.072189 2.476047 3.733876 5.742699 2.796787 3.403357 2.177587 2.774113 4.678380 3.436314 3.318334 1.095453 5.617955 3.922831 4.545294 2.179689 5.566286 3.446224 4.429846 3.802596 5.167576 4.344322 2.723279 0.000000 6.568846 6.630266 7.753719 8.684368 4.728369 3.448702 5.435393 5.856116 2.176937 5.569391 3.923232 6.357458 1.095903 6.571671 3.438692 7.249926 2.180573 7.349210 7.663515 4.691740 2.500591 5.192286 5.018435 6.619201 0.000000 6.521789 6.628802 7.726920 8.615548 4.730175 5.452477 3.448507 5.844079 5.569096 2.177110 6.399125 3.923387 6.583298 1.095896 7.297400 3.438935 7.383698 2.180444 7.614199 4.689682 5.165269 2.501105 6.670212 5.018677 6.966559 0.000000 6.232054 4.886708 5.985426 7.846370 4.761548 3.442321 5.391123 5.071355 3.912966 6.397787 2.173304 5.396966 3.437388 7.262367 1.095891 6.396460 2.179287 7.263924 6.633855 5.555672 5.010396 6.729752 2.503624 4.943523 4.346715 8.136090 0.000000 6.217780 4.903008 5.987632 7.824257 4.760353 5.373445 3.442195 5.075310 6.355718 3.913248 5.396993 2.173393 7.214783 3.437519 6.384845 1.095873 7.230100 2.179385 6.621081 5.559195 6.678172 5.010633 4.970824 2.504203 8.076988 4.346744 6.721682 0.000000 7.231966 6.556127 7.689444 9.110963 5.482595 3.938404 6.172057 6.259941 3.442218 6.742860 3.446973 6.625734 2.181209 7.646136 2.182595 7.541658 1.095794 8.013059 7.985461 5.898586 4.345462 6.735749 4.351261 6.540046 2.515138 8.270522 2.514096 8.099813 0.000000 7.196193 6.562725 7.672884 9.056165 5.482503 6.171190 3.937774 6.254428 6.716218 3.442106 6.650859 3.446779 7.622614 2.180984 7.563956 2.182634 8.012816 1.095785 7.947852 5.899352 6.688337 4.345490 6.586010 4.351421 8.232176 2.514868 8.137060 2.513981 8.865389 0.000000 3.297264 4.043206 2.698515 1.015557 5.682567 6.589810 6.567841 4.268673 7.614606 7.568669 6.786068 6.773938 8.663445 8.607843 7.942218 7.915152 8.813974 8.766961 2.055904 5.762506 7.768719 7.716104 6.241670 6.252337 9.513626 9.446599 8.321027 8.301776 9.756884 9.703958 0.000000 2.569123 4.266362 3.332500 1.014961 5.067028 6.075176 6.045710 3.926711 6.865743 6.808145 6.618789 6.598664 8.008751 7.939428 7.795154 7.757498 8.428767 8.368876 2.077660 4.819552 6.795412 6.730519 6.330983 6.334869 8.730479 8.648081 8.381785 8.351733 9.408127 9.341334 1.763552 0.000000 0.3978200 0.3221058 0.2145097 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8894 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.471073927500 -817.529957603829 -0.058883676328 -817.667367598804 -0.137409994975 -816.927222803763 0.740144795041 -817.659130124177 -0.731907320413 -817.747750013163 -0.088619888987 -817.748123667951 -0.000373654788 -817.748240490519 -0.000116822568 -817.748249001850 -0.000008511331 -817.748237503806 0.000011498044 -817.748237851330 -0.000000347524 -817.748237731809 0.000000119521 -817.748237898647 -0.000000166838 -817.748237906857 -0.000000008210 -817.748237907365 -0.000000000508 -817.748237907426 -0.000000000061 -817.748237907445 -0.000000000019 -817.748237907 17 8.144610624690e+02 -4.542410687082e+03 1.591073768161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.86862941e-01 -9.94876694e-02 1.44648288e+00 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004771665 0.005075755 0.004828173 0.040707916 -0.031087148 -0.001517695 -0.047257013 0.035748304 0.007073853 -0.004061685 -0.011752512 -0.011477727 -0.001243395 0.001130512 0.010768110 -0.001708964 0.002766751 0.006677074 -0.003355167 0.001072186 0.006577865 -0.009271166 0.006853065 0.004772061 0.000470082 0.000555651 0.002953986 -0.000363678 -0.000511515 0.002960858 -0.000252627 0.004974039 -0.008801419 -0.004987993 -0.001130781 -0.008916393 0.001452996 -0.007682236 0.007430754 0.007862740 0.000746697 0.007321135 -0.001109013 -0.001662060 -0.009354042 0.001172984 0.001400656 -0.009317149 -0.000680447 -0.010462273 -0.001724839 0.009794092 0.003454396 -0.001896539 0.011484561 -0.003131400 -0.001986471 0.000996897 -0.001125785 -0.016556694 0.000536660 0.002765222 0.005309543 -0.002407071 -0.001235639 0.005362480 -0.001960217 0.001565560 -0.000415282 -0.002066649 0.001383051 -0.000276016 0.000308347 -0.003536017 0.003549527 0.003530145 0.000697661 0.003503359 -0.000642019 -0.001335468 -0.004084485 0.001050887 0.000932524 -0.004112463 -0.000445713 -0.005104353 -0.000954482 0.004783040 0.001793504 -0.001035766 -0.000081527 0.005906929 -0.004628924 0.002514662 0.000934726 0.007967612 0.047257013 0.009449260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.761289093482 -817.761461396783 -0.000172303301 -817.761461518792 -0.000000122009 -817.761462508188 -0.000000989396 -817.761554269705 -0.000091761517 -817.761554376227 -0.000000106523 -817.761554522932 -0.000000146704 -817.761554722834 -0.000000199902 -817.761554750558 -0.000000027725 -817.761554751285 -0.000000000727 -817.761554751379 -0.000000000093 -817.761554751369 0.000000000009 -817.761554751 12 8.137544726041e+02 -4.514304252454e+03 1.577540261468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847142 -14.045688 -14.030184 -14.019054 -10.034262 -9.994525 -9.940857 -9.919979 -9.919794 -9.905809 -9.905542 -9.905432 -9.905188 -9.903861 -9.903616 -9.903024 -9.902742 -9.898446 -9.898027 -1.059516 -0.896376 -0.876421 -0.793335 -0.771039 -0.758406 -0.716651 -0.672817 -0.671599 -0.670361 -0.639524 -0.594728 -0.566257 -0.547195 -0.539031 -0.538255 -0.520794 -0.492028 -0.489571 -0.466266 -0.452316 -0.435096 -0.433860 -0.412884 -0.405616 -0.393834 -0.392508 -0.381257 -0.373353 -0.371623 -0.368634 -0.353335 -0.325467 -0.319996 -0.313341 -0.307360 -0.298526 -0.298349 -0.294444 -0.292467 -0.259302 -0.228367 -0.225847 -0.225155 -0.221708 -0.213812 -0.203103 -0.046771 -0.045429 -0.041446 -0.029227 -0.019606 -0.000349 0.021224 0.056363 0.070453 0.090782 0.098615 0.103347 0.105116 0.111802 0.117930 0.132925 0.135360 0.136118 0.139367 0.149850 0.151526 0.164574 0.169068 0.189325 0.191384 0.203268 0.207220 0.214696 0.223457 0.224598 0.233077 0.247600 0.255852 0.264893 0.271722 0.279778 0.281281 0.283769 0.289496 0.296650 0.302500 0.306887 0.316430 0.323298 0.332737 0.340406 0.341513 0.350553 0.356292 0.356941 0.369335 0.370197 0.374591 0.377486 0.390384 0.390897 0.397103 0.401710 0.407895 0.417999 0.420110 0.423944 0.434761 0.435599 0.444044 0.449990 0.453176 0.459994 0.482127 0.491711 0.502614 0.505596 0.508647 0.522498 0.530204 0.556920 0.559601 0.562948 0.575500 0.578752 0.597813 0.615406 0.619530 0.625780 0.633493 0.648269 0.670740 0.677513 0.682433 0.710168 0.719460 0.727950 0.745508 0.750557 0.762022 0.770772 0.785412 0.801082 0.841502 0.869169 0.904062 0.906691 0.913185 0.919094 0.923542 0.941648 0.952831 0.975375 1.010796 1.016575 1.034446 1.039776 1.063717 1.084551 1.097267 1.107496 1.138722 1.146407 1.184557 1.209414 1.245416 1.287939 1.306367 1.363593 1.377812 1.395544 1.424272 1.451045 1.505431 1.516627 1.701217 22.271103 22.375121 22.405709 22.500317 22.554231 22.560108 22.561051 22.573673 22.642756 22.662112 22.688397 22.690344 22.703259 22.772583 22.797826 31.427271 31.474125 31.515030 41.477047 29.115270 22.046649 22.046839 22.047995 15.955802 15.953296 15.955605 15.955229 15.955570 15.954997 15.955015 15.955785 15.955743 15.956134 15.956134 15.955806 15.955804 15.954252 15.954248 2.292331 2.345872 1.992851 1.528498 1.494370 1.889208 1.727634 1.598781 1.631991 1.625664 1.692321 1.845784 1.636856 1.488456 1.481797 1.504997 1.472589 1.837365 1.520823 0.994250 1.272413 1.432161 1.452295 1.358169 1.384112 1.402509 2.061669 1.339013 1.264314 1.233861 1.198403 1.430682 1.111499 1.212457 1.307082 1.316148 1.521349 1.403803 1.489582 1.827076 1.948853 1.505595 1.405454 1.625482 1.162280 1.322705 1.699659 1.998124 1.445890 1.325221 1.430686 1.686394 2.181350 1.827489 2.144757 1.630355 1.673612 1.379029 1.244119 1.481804 1.704452 1.732610 1.219677 1.453921 1.129416 1.139217 1.631882 1.575856 1.235848 1.682846 1.610467 1.299089 1.539868 1.198353 1.506474 1.111619 1.398235 1.023137 1.407650 1.171736 1.505093 1.303544 1.216522 1.489862 1.538632 1.375885 1.299784 1.558793 1.509358 1.843172 1.794089 1.625261 1.584380 1.828247 1.701775 2.167489 1.891329 1.661170 1.633429 1.755984 1.874185 1.507895 1.522075 1.972323 1.969655 1.646992 2.035453 1.885918 2.175445 2.248306 2.032934 2.318931 1.985162 2.130421 1.863478 1.773025 2.684497 2.569856 1.893788 2.281680 2.350125 1.993359 1.902183 2.268710 1.570453 1.869917 1.724276 2.350830 2.059082 3.025543 3.245782 2.358813 2.017885 2.202498 1.696946 2.294317 2.532702 2.032306 2.826235 2.380783 2.292467 2.519933 2.447996 2.598985 2.521699 2.545830 2.627590 2.810613 3.120897 2.793236 2.929600 2.931203 2.969974 2.799427 2.919958 2.951534 2.712933 2.936573 3.048386 2.866315 3.032994 2.892420 2.802331 2.755004 2.688953 2.591404 2.557693 3.335665 3.052958 2.828511 2.986422 2.742024 3.420727 3.323386 3.909637 2.968675 2.960326 5.345515 57.411616 57.405187 57.399583 57.407771 57.405771 57.407680 57.407250 57.405384 57.393850 57.394939 57.398266 57.391748 57.394887 57.382787 57.384906 80.074539 80.087419 80.049428 105.845263 8.137544726041D+02 PT5071.700S Sat Nov 4 05:43:11 2017 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 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.264990 -0.099902 -0.135806 -0.557927 -0.502665 0.520597 0.520725 0.165912 -0.436802 -0.436151 -0.363199 -0.360880 -0.230170 -0.229710 -0.246438 -0.247468 -0.248313 -0.247677 0.141588 0.232627 0.228453 0.227839 0.263440 0.264160 0.227915 0.227801 0.231141 0.231050 0.232444 0.232341 0.332787 0.327279 0.00000 -9.99452 -9.94086 -9.91998 -9.91979 -9.90581 -9.90554 -9.90543 -9.90519 -9.90386 -9.90362 -9.90302 -9.90274 -9.89845 -9.89803 -1.05952 -0.89638 -0.87642 -0.79334 -0.77104 -0.75841 -0.71665 -0.67282 -0.67160 -0.67036 -0.63952 -0.59473 -0.56626 -0.54719 -0.53903 -0.53825 -0.52079 -0.49203 -0.48957 -0.46627 -0.45232 -0.43510 -0.43386 -0.41288 -0.40562 -0.39383 -0.39251 -0.38126 -0.37335 -0.37162 -0.36863 -0.35334 -0.32547 -0.32000 -0.31334 -0.30736 -0.29853 -0.29835 -0.29444 -0.29247 -0.25930 -0.22837 -0.22585 -0.22515 -0.22171 -0.21381 -0.20310 -0.04677 -0.04543 -0.04145 -0.02923 -0.01961 -0.00035 0.02122 0.05636 0.07045 0.09078 0.09861 0.10335 0.10512 0.11180 0.11793 0.13293 0.13536 0.13612 0.13937 0.14985 0.15153 0.16457 0.16907 0.18932 0.19138 0.20327 0.20722 0.21470 0.22346 0.22460 0.23308 0.24760 0.25585 0.26489 0.27172 0.27978 0.28128 0.28377 0.28950 0.29665 0.30250 0.30689 0.31643 0.32330 0.33274 0.34041 0.34151 0.35055 0.35629 0.35694 0.36933 0.37020 0.37459 0.37749 0.39038 0.39090 0.39710 0.40171 0.40790 0.41800 0.42011 0.42394 0.43476 0.43560 0.44404 0.44999 0.45318 0.45999 0.48213 0.49171 0.50261 0.50560 0.50865 0.52250 0.53020 0.55692 0.55960 0.56295 0.57550 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1.17442 0.81417 0.75524 0.53708 0.92355 0.77627 0.90253 0.13753 0.23037 -0.00785 1.17445 0.81414 0.79809 0.17808 0.82504 0.83937 0.84751 0.08944 0.12490 0.13193 0.51076 0.25144 0.51682 0.26396 0.51683 0.26370 0.51085 0.21200 0.51097 0.21444 0.51626 0.25977 0.51625 0.25962 0.51593 0.25773 0.51592 0.25771 0.51598 0.25606 0.51597 0.25604 0.48454 0.16528 0.48603 0.16962 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 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.261155 -0.140905 -0.154510 -0.606153 -0.474953 0.485546 0.487291 0.192278 -0.413105 -0.415165 -0.374072 -0.371695 -0.228685 -0.228307 -0.233346 -0.232914 -0.243373 -0.243309 0.177040 0.237797 0.219214 0.219467 0.277149 0.274584 0.223978 0.224129 0.226333 0.226370 0.227959 0.227987 0.350177 0.344352 0.00000 -4.62338165e-01 3.93459823e-01 1.46723174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1751 1.0001 3.7293 4.0360 -93.5764 -98.7348 -104.8049 -9.5988 -8.3145 6.1051 5.4623 0.3039 -5.7662 -9.5988 -8.3145 6.1051 -38.5251 -4.5411 15.8733 -51.6757 102.8577 35.8744 19.2690 -5.9480 12.6521 -38.7577 -2652.2377 -2792.2535 -725.0829 -148.9704 -138.7981 -69.2597 69.1920 -61.3762 47.8055 -829.4916 -633.3059 -601.1912 90.3200 -65.0203 57.2338 0 -817.7615548 8.25E-9 9.323E-6 4.0610696,0.2259659,-4.2870355,-7.1364637,-6.1815987,4.5390224 C01 [X(C15H13N3O1)] -0.4623382 0.3934598 1.4672317 @ -0.000001568 0.000002899 0.000015151 -0.000028363 0.000035023 -0.000003629 0.000012667 -0.000023126 0.000014431 -0.000004256 -0.000009946 0.000004695 0.000000787 0.000005840 -0.000021837 -0.000005340 -0.000002505 -0.000009720 0.000004809 -0.000005815 0.000021985 0.000009563 -0.000006817 0.000033757 0.000003350 -0.000001907 0.000000741 -0.000008433 0.000002612 -0.000007229 -0.000008026 -0.000006002 -0.000001957 0.000008863 0.000001575 -0.000022268 0.000001411 0.000003258 0.000005500 0.000010593 0.000003140 -0.000007591 -0.000000039 -0.000005140 0.000006663 -0.000011707 -0.000003758 -0.000002248 -0.000001823 -0.000000707 -0.000004096 0.000001868 -0.000001670 0.000004232 0.000001063 0.000010375 -0.000028172 0.000005324 -0.000000870 0.000002101 0.000002573 0.000001473 0.000002469 -0.000000274 0.000000503 0.000000878 -0.000000200 0.000002758 0.000003473 -0.000004963 -0.000000004 0.000004436 0.000000271 0.000000501 0.000002570 0.000001337 -0.000000018 -0.000002352 -0.000002460 -0.000000677 0.000000504 0.000000094 -0.000001416 -0.000003989 -0.000001524 -0.000001343 0.000002332 0.000001256 -0.000001076 -0.000005032 0.000010806 0.000002091 -0.000002458 0.000002344 0.000000749 -0.000003342 238.1799999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000201252 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H13N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.1799999999999 0 1 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21616.inp" -scrdir="/scratch/" chk=000201252-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 000201252 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000130 0.000034 0.067824 0.019430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.336453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.2479730253 216 508 216 66 66 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 32 32 32 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 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281583 0.000000 2.299576 1.448503 0.000000 2.376287 3.563337 2.441721 0.000000 2.510270 2.579500 3.734882 4.843257 0.000000 3.602569 3.253720 4.500110 5.808472 1.545445 0.000000 3.582305 3.258669 4.492899 5.784224 1.545970 2.547028 0.000000 1.439387 1.324220 2.248112 3.513475 1.502302 2.537836 2.534748 0.000000 4.529467 4.614590 5.772133 6.764565 2.552128 1.416817 3.400298 3.739266 0.000000 4.491831 4.613541 5.752483 6.716044 2.553822 3.415552 1.416664 3.728838 3.771883 0.000000 4.256183 3.166831 4.436653 6.164127 2.590587 1.416959 3.362724 3.030415 2.443310 4.451078 0.000000 4.245201 3.181024 4.438944 6.149455 2.589256 3.346889 1.416903 3.034309 4.417537 2.443557 3.630631 0.000000 5.753715 5.604275 6.764739 7.869489 3.861856 2.458849 4.622992 4.920622 1.412983 4.981415 2.827349 5.451874 0.000000 5.712729 5.605324 6.743105 7.811618 3.863106 4.634097 2.458566 4.910969 4.972550 1.413114 5.486786 2.827511 6.037766 0.000000 5.537687 4.484306 5.664900 7.356778 3.883334 2.452781 4.592437 4.402243 2.817092 5.511188 1.412538 4.833724 2.443024 6.466111 0.000000 5.517315 4.496552 5.660737 7.327101 3.882422 4.580513 2.452478 4.402833 5.475892 2.817391 4.842190 1.412405 6.429440 2.443310 5.897280 0.000000 6.184500 5.555208 6.723388 8.135858 4.386909 2.842612 5.117063 5.192669 2.448021 5.739566 2.454060 5.629311 1.413602 6.712069 1.414282 6.616273 0.000000 6.150888 5.561564 6.708270 8.086590 4.386827 5.116300 2.841990 5.187365 5.714443 2.447924 5.653288 2.453931 6.690620 1.413452 6.636955 1.414477 7.107011 0.000000 1.410642 2.215613 1.340128 1.366131 3.636226 4.588359 4.570155 2.214112 5.668189 5.631576 4.886343 4.877511 6.778174 6.736269 6.136110 6.116483 6.983831 6.949329 0.000000 2.465807 3.376403 4.273546 4.822249 1.105493 2.150924 2.151399 2.091045 2.609078 2.606371 3.435797 3.438628 4.012228 4.011053 4.589329 4.591841 4.825224 4.825879 3.820717 0.000000 4.571329 5.108208 6.175861 6.844792 2.738166 2.180366 3.489696 4.026252 1.097436 3.501750 3.438933 4.727653 2.175519 4.732973 3.914520 5.697328 3.439734 5.705639 5.858387 2.360760 0.000000 4.528432 5.102229 6.151193 6.789762 2.740636 3.516541 2.180221 4.012047 3.523645 1.097392 4.767971 3.439044 4.765792 2.175805 5.744734 3.914775 5.750327 3.439727 5.816438 2.354406 2.952186 0.000000 4.066436 2.452412 3.715744 5.734733 2.799504 2.177655 3.431021 2.762209 3.436172 4.718738 1.095363 3.340967 3.922581 5.664966 2.179520 4.578121 3.446054 5.609970 4.419399 3.798788 4.344429 5.207130 0.000000 4.072189 2.476047 3.733877 5.742699 2.796786 3.403356 2.177586 2.774113 4.678380 3.436314 3.318333 1.095453 5.617955 3.922831 4.545294 2.179689 5.566286 3.446224 4.429847 3.802596 5.167575 4.344322 2.723279 0.000000 6.568846 6.630265 7.753719 8.684367 4.728369 3.448702 5.435393 5.856116 2.176937 5.569391 3.923231 6.357458 1.095903 6.571671 3.438692 7.249926 2.180573 7.349211 7.663514 4.691740 2.500591 5.192286 5.018436 6.619201 0.000000 6.521788 6.628802 7.726920 8.615548 4.730175 5.452477 3.448507 5.844079 5.569096 2.177110 6.399124 3.923387 6.583298 1.095897 7.297401 3.438935 7.383698 2.180444 7.614199 4.689683 5.165269 2.501105 6.670213 5.018677 6.966559 0.000000 6.232055 4.886708 5.985426 7.846370 4.761549 3.442322 5.391123 5.071356 3.912966 6.397788 2.173304 5.396966 3.437388 7.262368 1.095891 6.396461 2.179286 7.263924 6.633856 5.555672 5.010397 6.729753 2.503625 4.943523 4.346715 8.136091 0.000000 6.217780 4.903009 5.987632 7.824258 4.760354 5.373446 3.442195 5.075310 6.355718 3.913248 5.396994 2.173393 7.214784 3.437520 6.384846 1.095873 7.230101 2.179385 6.621082 5.559195 6.678173 5.010634 4.970825 2.504203 8.076988 4.346744 6.721683 0.000000 7.231966 6.556127 7.689445 9.110963 5.482596 3.938405 6.172058 6.259941 3.442218 6.742861 3.446973 6.625735 2.181209 7.646136 2.182596 7.541657 1.095794 8.013059 7.985461 5.898586 4.345462 6.735750 4.351261 6.540045 2.515139 8.270522 2.514096 8.099813 0.000000 7.196192 6.562725 7.672884 9.056165 5.482503 6.171190 3.937774 6.254427 6.716218 3.442106 6.650858 3.446779 7.622615 2.180983 7.563956 2.182634 8.012817 1.095785 7.947852 5.899353 6.688337 4.345490 6.586011 4.351420 8.232176 2.514868 8.137060 2.513981 8.865389 0.000000 3.297264 4.043206 2.698515 1.015556 5.682567 6.589809 6.567840 4.268673 7.614606 7.568669 6.786068 6.773938 8.663445 8.607842 7.942218 7.915152 8.813973 8.766961 2.055903 5.762505 7.768719 7.716104 6.241669 6.252337 9.513626 9.446599 8.321027 8.301776 9.756884 9.703958 0.000000 2.569122 4.266362 3.332500 1.014961 5.067028 6.075175 6.045709 3.926710 6.865743 6.808145 6.618789 6.598663 8.008751 7.939427 7.795153 7.757497 8.428767 8.368876 2.077659 4.819552 6.795411 6.730518 6.330983 6.334868 8.730479 8.648081 8.381785 8.351733 9.408127 9.341334 1.763552 0.000000 C15H13N3O 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 0 0 0 0 0 0 238.1799999999999 AuxInfo=1/0/N:17,18,13,15,14,16,9,11,10,12,6,7,5,8,19,4,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,17.2,18.2/rA:32ON2N2NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;;;s5;s5;s1s2s5;s6;s7;s6;s7;s9;s10;s11;s12;s13s15;s14s16;s1s3s4;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3978200 0.3221058 0.2145097 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= 9870 NPrTT= 51159 LenC2= 8894 LenP2D= 29207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.84D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -817.501146203276 -817.549531243907 -0.048385040631 -817.666067968502 -0.116536724595 -817.156280328617 0.509787639885 -817.711485245410 -0.555204916792 -817.760796120278 -0.049310874869 -817.761588087890 -0.000791967612 -817.761679870269 -0.000091782379 -817.761689630705 -0.000009760435 -817.761562180290 0.000127450415 -817.761562119591 0.000000060699 -817.761562488685 -0.000000369094 -817.761562559543 -0.000000070858 -817.761562563954 -0.000000004411 -817.761562564723 -0.000000000769 -817.761562564812 -0.000000000089 -817.761562564861 -0.000000000049 -817.761562565 17 8.137544506572e+02 -4.514304413528e+03 1.577540427280e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753357. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.00D-14 1.01D-09 XBig12= 3.58D+02 8.61D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.00D-14 1.01D-09 XBig12= 1.59D+02 3.00D+00. 96 vectors produced by pass 2 Test12= 1.00D-14 1.01D-09 XBig12= 1.02D+00 1.17D-01. 96 vectors produced by pass 3 Test12= 1.00D-14 1.01D-09 XBig12= 5.08D-04 1.83D-03. 80 vectors produced by pass 4 Test12= 1.00D-14 1.01D-09 XBig12= 1.06D-07 5.75D-05. 13 vectors produced by pass 5 Test12= 1.00D-14 1.01D-09 XBig12= 1.32D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 1.00D-14 1.01D-09 XBig12= 1.86D-15 3.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 480 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.238 0.088 177.065 9.700 -1.074 164.239 308.698 -0.217 288.001 37.761 -3.960 391.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2385.600S Sat Nov 4 05:53:22 2017 -18.84714 -14.04569 -14.03018 -14.01904 -10.03425 -9.99452 -9.94086 -9.91998 -9.91980 -9.90580 -9.90555 -9.90543 -9.90519 -9.90386 -9.90362 -9.90302 -9.90274 -9.89845 -9.89803 -1.05951 -0.89637 -0.87642 -0.79334 -0.77104 -0.75840 -0.71665 -0.67282 -0.67160 -0.67036 -0.63952 -0.59473 -0.56625 -0.54719 -0.53903 -0.53825 -0.52079 -0.49202 -0.48957 -0.46627 -0.45232 -0.43509 -0.43386 -0.41288 -0.40561 -0.39383 -0.39251 -0.38126 -0.37335 -0.37162 -0.36863 -0.35334 -0.32546 -0.31999 -0.31334 -0.30736 -0.29852 -0.29835 -0.29444 -0.29246 -0.25930 -0.22837 -0.22585 -0.22515 -0.22171 -0.21381 -0.20310 -0.04676 -0.04543 -0.04144 -0.02922 -0.01960 -0.00034 0.02123 0.05637 0.07045 0.09079 0.09861 0.10335 0.10512 0.11180 0.11793 0.13293 0.13537 0.13612 0.13937 0.14985 0.15153 0.16457 0.16907 0.18933 0.19139 0.20327 0.20725 0.21470 0.22348 0.22463 0.23308 0.24761 0.25589 0.26491 0.27172 0.27980 0.28127 0.28377 0.28951 0.29666 0.30250 0.30691 0.31644 0.32332 0.33271 0.34040 0.34151 0.35057 0.35630 0.35695 0.36934 0.37019 0.37458 0.37750 0.39040 0.39090 0.39706 0.40172 0.40790 0.41799 0.42011 0.42393 0.43475 0.43558 0.44404 0.44998 0.45318 0.46000 0.48213 0.49172 0.50262 0.50559 0.50865 0.52249 0.53024 0.55694 0.55961 0.56297 0.57550 0.57874 0.59780 0.61542 0.61953 0.62578 0.63352 0.64823 0.67074 0.67755 0.68242 0.71015 0.71945 0.72795 0.74554 0.75054 0.76201 0.77077 0.78542 0.80111 0.84150 0.86916 0.90409 0.90670 0.91319 0.91910 0.92354 0.94165 0.95282 0.97535 1.01081 1.01657 1.03446 1.03974 1.06371 1.08452 1.09724 1.10750 1.13873 1.14642 1.18457 1.20942 1.24543 1.28795 1.30638 1.36360 1.37782 1.39556 1.42428 1.45105 1.50543 1.51662 1.70121 22.27110 22.37512 22.40571 22.50032 22.55423 22.56011 22.56105 22.57367 22.64275 22.66211 22.68840 22.69034 22.70326 22.77258 22.79783 31.42727 31.47413 31.51504 41.47705 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 27 28 29 30 31 32 O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.261184 -0.140954 -0.154567 -0.606173 -0.475134 0.485329 0.487450 0.192437 -0.413146 -0.415333 -0.373772 -0.371677 -0.228678 -0.228268 -0.233346 -0.232929 -0.243333 -0.243361 0.177151 0.237829 0.219176 0.219463 0.277100 0.274610 0.223974 0.224115 0.226336 0.226387 0.227948 0.228020 0.350175 0.344354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C C C C C C C C -0.261184 -0.140954 -0.154567 0.088356 -0.237304 0.485329 0.487450 0.192437 -0.193969 -0.195870 -0.096673 -0.097067 -0.004704 -0.004153 -0.007010 -0.006542 -0.015385 -0.015342 0.177151 0.00000 5.89866126e-01 2.33814297e-02 -1.47415269e+00 1.89238414e+02 8.81816471e-02 1.77064816e+02 9.70000225e+00 -1.07426330e+00 1.64238754e+02 -7.1453 -0.0006 -0.0005 -0.0003 1.0574 2.8822 7.8124 23.8267 44.7221 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.7392 23.5977 44.7081 55.3623 81.5569 101.0535 168.7123 216.5184 222.8860 250.4532 264.5049 280.4304 294.3135 361.3796 396.3858 400.5538 405.5704 433.2996 471.4258 507.2284 574.5090 614.5792 615.0209 628.5247 660.2860 693.4405 700.3829 701.4597 709.4625 753.5286 756.4366 793.0063 837.3000 838.1085 849.2893 856.4487 868.5823 889.4327 919.1066 935.2946 941.1080 976.1783 980.6803 989.4622 990.6357 996.7092 1000.7917 1027.6726 1028.3209 1039.5804 1079.5217 1090.8288 1097.0937 1172.1057 1172.3338 1179.9658 1185.0686 1192.8166 1197.5792 1224.0799 1293.0788 1331.8576 1334.4663 1366.8826 1381.5733 1390.8154 1440.2702 1443.7003 1478.7794 1483.3705 1513.2552 1577.7887 1593.0481 1594.9880 1607.4047 1612.4245 1643.4935 3027.7368 3112.4978 3115.0775 3125.8994 3126.9084 3137.4708 3138.9436 3147.9492 3149.9608 3163.1871 3163.9246 3580.6181 3727.9374 4.5402 4.6019 4.2413 4.6984 8.4969 4.9949 5.0710 5.2682 5.1536 4.4171 3.3561 6.3184 1.7758 2.3220 3.6905 2.8041 2.8708 1.2555 3.4879 3.6724 6.0421 6.3959 6.4903 4.8112 10.6224 7.8808 1.9343 7.2169 1.6913 1.8190 2.4658 4.9753 3.3702 3.6660 1.2950 1.2793 10.0094 10.4606 1.4092 1.5637 3.7941 1.3954 1.3858 5.7912 5.6432 1.3296 1.3272 2.4706 2.2451 3.0400 1.6365 1.6486 3.2304 1.0787 1.1459 2.2529 2.3082 1.1168 1.1224 1.5131 1.9359 1.6123 1.2437 2.5852 7.3593 4.1454 2.1386 2.1686 2.1813 2.2055 9.3230 1.4484 6.0219 6.1234 5.9724 5.9738 3.3766 1.0833 1.0874 1.0870 1.0863 1.0867 1.0916 1.0919 1.0959 1.0956 1.1015 1.1015 1.0448 1.1058 0.0001 0.0015 0.0050 0.0085 0.0333 0.0301 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