Gaussian 09 GINC-KIMIK2073 CBGUSER 000289159 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.15249999999997 0 1 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9689.inp" -scrdir="/scratch/" chk=000289159.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 000289159 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 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 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 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 (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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 7 24 25 11 15 4 5 9 6 11 7 10 8 12 8 16 13 17 14 18 19 15 20 14 21 22 23 1.4064 1.009 1.0085 1.3399 1.3782 1.4514 1.4167 1.4223 1.4182 1.4256 1.4648 1.4192 1.4314 1.4232 1.3767 1.0866 1.3803 1.0912 1.3813 1.0904 1.0991 1.3839 1.0866 1.4132 1.09 1.0883 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 24 11 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 5 5 14 2 2 4 6 6 15 9 9 14 10 10 13 2 2 12 1 1 1 2 3 3 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 24 25 25 15 5 9 9 6 11 11 7 10 10 8 12 12 5 8 8 7 16 16 13 17 17 14 18 18 4 19 19 15 20 20 14 21 21 13 22 22 12 23 23 117.351 118.1446 113.3887 118.0183 119.9626 121.2075 118.8299 119.6404 122.7544 117.605 118.735 119.1995 122.0647 120.0353 118.4923 121.4712 119.2437 119.8183 120.854 120.7668 117.9264 121.3014 120.9409 119.0706 119.9883 120.9831 119.6638 119.351 123.7049 116.2142 120.0809 119.363 119.6296 121.0072 120.1719 120.4978 119.3302 119.8726 120.6667 119.4604 122.8164 115.0551 122.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 25 25 15 15 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 3 3 17 17 5 5 18 18 6 6 20 20 9 9 21 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 7 7 7 7 11 11 15 15 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 5 8 5 8 4 19 12 23 6 11 6 11 7 10 7 10 13 17 13 17 8 12 8 12 2 19 2 19 1 8 1 8 14 18 14 18 7 16 7 16 15 20 15 20 6 16 6 16 14 21 14 21 13 22 13 22 2 23 2 23 10 22 10 22 165.2645 -18.0396 23.6756 -159.6286 -0.0726 179.9281 0.0905 -179.9095 0.0383 -179.8016 179.9748 0.1349 -0.3068 179.3955 179.7552 -0.5425 -179.6583 0.21 0.2788 -179.8528 0.58 -179.8084 -179.5718 0.0397 179.8517 -0.149 0.0087 -179.992 176.6141 -0.0466 -3.0793 -179.74 0.4679 -179.0057 -179.8401 0.6863 -0.9442 179.8848 179.4561 0.285 -0.0233 179.8574 179.5824 -0.5368 -175.9687 3.1741 0.6729 179.8157 0.0761 179.9536 -179.791 0.0865 -0.1132 -179.9266 179.362 -0.4514 -0.0432 179.9568 -179.9222 0.0777 -0.1617 179.6539 179.9593 -0.225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5726 LenP2D= 19950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.56D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00321 0.00884 0.01539 0.01607 0.01677 0.01712 0.01734 0.01774 0.01775 0.01944 0.01960 0.01975 0.01999 0.02012 0.02028 0.02068 0.02100 0.02118 0.02154 0.02190 0.02220 0.02245 0.15737 0.15995 0.15999 0.16000 0.16000 0.16002 0.16015 0.16056 0.16135 0.16243 0.22011 0.22449 0.22674 0.23315 0.23497 0.24521 0.24901 0.25054 0.25315 0.28297 0.33852 0.34186 0.34753 0.34781 0.34833 0.35027 0.35212 0.35421 0.37153 0.38563 0.38859 0.39422 0.39798 0.40861 0.41307 0.42388 0.43683 0.45675 0.46316 0.46778 0.47128 0.47350 0.47586 0.48603 0.50339 0.51142 0.55574 RFO step: Lambda=-2.06700891D-07. 1 2 3 0.00125147 0.00000152 0.00000000 0.00000390 0.00000372 0.00000372 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 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 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 2.62951 1.91998 1.91534 2.56170 2.60889 2.76586 2.72765 2.70128 2.72548 2.69960 2.77290 2.70046 2.70552 2.70554 2.63878 2.07332 2.64619 2.06676 2.64659 2.07079 2.07029 2.64122 2.07027 2.68625 2.06965 2.06953 2.07036 2.09169 2.13480 2.05669 2.03935 2.09341 2.12761 2.06216 2.07281 2.16309 2.04728 2.08469 2.07797 2.12052 2.10074 2.05444 2.12800 2.09373 2.09903 2.09043 2.12428 2.06933 2.08957 2.12520 2.08605 2.07193 2.12042 2.10722 2.05554 2.18023 1.99933 2.10362 2.09066 2.09299 2.09954 2.09347 2.09505 2.09467 2.08715 2.09803 2.09801 2.15441 2.01384 2.11493 -3.13721 0.00439 0.00041 -3.14117 0.00012 3.14143 -0.00022 -3.14153 0.00054 -3.14063 -3.14129 0.00073 -0.00140 3.14029 3.14043 -0.00107 -3.14081 0.00074 0.00054 -3.14109 0.00055 -3.14133 -3.14144 -0.00013 3.14123 -0.00006 0.00005 -3.14124 -3.14041 0.00118 0.00108 -3.14052 0.00083 -3.14017 -3.14066 0.00153 -0.00079 3.14034 3.14111 -0.00095 0.00004 -3.14157 3.14134 -0.00027 3.14150 0.00038 -0.00009 -3.14121 0.00026 -3.14144 -3.14130 0.00019 -0.00002 -3.14143 3.14099 -0.00042 0.00014 3.14143 -3.14143 -0.00014 -0.00053 3.14088 3.14117 -0.00061 -0.00012 -0.00002 -0.00002 0.00010 -0.00001 -0.00004 0.00004 -0.00008 0.00008 -0.00009 -0.00006 -0.00006 -0.00010 -0.00005 0.00005 0.00001 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00007 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00021 -0.00006 -0.00008 0.00011 0.00008 -0.00015 0.00021 -0.00012 0.00023 -0.00010 -0.00016 -0.00007 -0.00013 0.00004 0.00020 0.00004 0.00011 0.00003 0.00010 0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00015 0.00008 0.00016 -0.00011 -0.00005 0.00005 0.00000 -0.00003 0.00005 -0.00003 0.00011 -0.00005 -0.00005 0.00003 -0.00008 0.00004 0.00003 0.00005 -0.00009 0.00001 0.00012 -0.00013 0.00005 0.00002 -0.00007 0.00003 0.00000 -0.00003 0.00012 -0.00005 -0.00007 0.00006 -0.00001 -0.00005 -0.00005 -0.00004 0.00008 0.00002 -0.00009 0.00007 0.00003 0.00002 -0.00005 -0.00408 -0.00469 -0.00015 -0.00075 0.00003 -0.00004 -0.00023 -0.00012 -0.00041 -0.00052 -0.00013 -0.00024 0.00118 0.00106 0.00091 0.00080 -0.00054 -0.00047 -0.00027 -0.00020 -0.00056 -0.00036 -0.00046 -0.00026 0.00033 0.00040 0.00022 0.00029 -0.00159 -0.00099 -0.00148 -0.00087 -0.00073 -0.00134 -0.00084 -0.00146 0.00077 0.00147 0.00056 0.00126 0.00008 0.00009 0.00028 0.00029 0.00062 -0.00009 0.00002 -0.00069 -0.00036 -0.00022 -0.00043 -0.00029 0.00010 -0.00008 0.00070 0.00051 0.00018 0.00006 0.00017 0.00006 0.00044 0.00063 0.00031 0.00049 -0.00010 0.00001 0.00003 0.00011 -0.00009 0.00003 -0.00005 -0.00010 0.00004 -0.00013 -0.00004 -0.00009 -0.00018 -0.00015 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00003 -0.00015 0.00000 -0.00002 -0.00002 0.00007 -0.00014 0.00007 -0.00016 -0.00001 0.00011 -0.00010 -0.00002 -0.00008 0.00010 0.00000 0.00003 -0.00003 0.00000 -0.00011 0.00010 0.00003 -0.00003 0.00000 0.00004 0.00008 -0.00011 0.00008 0.00004 -0.00011 0.00006 -0.00005 0.00000 0.00001 -0.00011 0.00010 0.00002 0.00005 -0.00007 0.00001 -0.00014 0.00014 -0.00007 -0.00008 0.00015 0.00013 -0.00002 -0.00011 -0.00069 0.00036 -0.00109 -0.00004 -0.00031 0.00016 0.00052 -0.00007 0.00011 -0.00028 0.00018 -0.00020 0.00031 0.00042 0.00024 0.00036 -0.00032 -0.00024 -0.00025 -0.00017 -0.00030 -0.00009 0.00005 0.00027 0.00030 -0.00020 -0.00008 -0.00058 0.00050 -0.00054 0.00039 -0.00066 -0.00025 -0.00040 -0.00013 -0.00028 0.00008 -0.00009 -0.00015 -0.00031 -0.00008 -0.00006 0.00014 0.00016 -0.00070 -0.00053 0.00035 0.00052 0.00002 0.00009 -0.00005 0.00002 0.00002 -0.00006 0.00017 0.00008 -0.00033 0.00029 -0.00035 0.00027 0.00009 0.00018 0.00003 0.00011 -0.00030 -0.00005 -0.00005 0.00022 -0.00001 -0.00012 0.00017 -0.00022 0.00027 -0.00023 -0.00020 -0.00016 -0.00031 -0.00011 0.00017 0.00003 0.00013 0.00003 0.00010 0.00004 0.00000 0.00001 0.00003 -0.00020 -0.00001 0.00000 0.00000 -0.00011 -0.00008 0.00020 -0.00026 -0.00006 0.00016 -0.00009 -0.00005 -0.00003 0.00008 0.00011 -0.00002 -0.00008 0.00004 -0.00018 0.00015 0.00006 0.00003 -0.00008 0.00005 0.00019 -0.00024 0.00013 0.00006 -0.00018 0.00009 -0.00006 -0.00003 0.00013 -0.00016 0.00003 0.00008 0.00004 -0.00012 -0.00004 -0.00018 0.00022 -0.00005 -0.00017 0.00022 0.00016 0.00000 -0.00016 -0.00477 -0.00433 -0.00124 -0.00080 -0.00028 0.00012 0.00029 -0.00019 -0.00030 -0.00079 0.00004 -0.00045 0.00149 0.00149 0.00115 0.00115 -0.00086 -0.00071 -0.00052 -0.00037 -0.00087 -0.00045 -0.00041 0.00001 0.00062 0.00020 0.00014 -0.00028 -0.00109 -0.00153 -0.00109 -0.00153 -0.00098 -0.00174 -0.00098 -0.00174 0.00085 0.00138 0.00041 0.00094 0.00000 0.00002 0.00043 0.00045 -0.00007 -0.00062 0.00037 -0.00017 -0.00033 -0.00013 -0.00048 -0.00028 0.00012 -0.00014 0.00086 0.00060 -0.00015 0.00035 -0.00018 0.00033 0.00054 0.00081 0.00034 0.00060 2.62921 1.91993 1.91530 2.56192 2.60888 2.76573 2.72782 2.70105 2.72576 2.69937 2.77270 2.70030 2.70520 2.70543 2.63895 2.07335 2.64632 2.06679 2.64669 2.07082 2.07029 2.64122 2.07030 2.68606 2.06964 2.06953 2.07036 2.09157 2.13472 2.05689 2.03908 2.09335 2.12777 2.06207 2.07276 2.16307 2.04736 2.08480 2.07795 2.12044 2.10078 2.05426 2.12815 2.09378 2.09905 2.09035 2.12433 2.06953 2.08933 2.12533 2.08611 2.07175 2.12051 2.10716 2.05551 2.18036 1.99917 2.10366 2.09074 2.09304 2.09941 2.09343 2.09487 2.09489 2.08709 2.09786 2.09823 2.15457 2.01384 2.11478 3.14121 0.00006 -0.00083 3.14121 -0.00016 3.14155 0.00006 3.14147 0.00024 -3.14142 -3.14124 0.00028 0.00009 -3.14140 3.14158 0.00009 3.14151 0.00003 0.00002 -3.14146 -0.00032 3.14140 3.14134 -0.00012 -3.14133 0.00014 0.00019 -3.14152 -3.14150 -0.00035 -0.00001 3.14114 -0.00015 3.14128 3.14154 -0.00021 0.00006 -3.14146 3.14152 0.00000 0.00004 -3.14155 -3.14142 0.00018 3.14143 -0.00024 0.00028 -3.14138 -0.00007 -3.14157 3.14141 -0.00009 0.00010 -3.14157 -3.14133 0.00018 -0.00001 -3.14140 3.14158 0.00019 0.00001 -3.14150 3.14151 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000028 0.006822 0.001252 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.787240e-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 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 8 9 9 10 10 11 12 12 13 13 14 15 7 24 25 11 15 4 5 9 6 11 7 10 8 12 8 16 13 17 14 18 19 15 20 14 21 22 23 1.3915 1.016 1.0136 1.3556 1.3806 1.4636 1.4434 1.4295 1.4423 1.4286 1.4674 1.429 1.4317 1.4317 1.3964 1.0972 1.4003 1.0937 1.4005 1.0958 1.0956 1.3977 1.0955 1.4215 1.0952 1.0951 1.0956 -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|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 7 7 24 11 4 4 5 3 3 6 3 3 7 4 4 8 1 1 5 6 6 7 3 3 13 5 5 14 2 2 4 6 6 15 9 9 14 10 10 13 2 2 12 1 1 1 2 3 3 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 24 25 25 15 5 9 9 6 11 11 7 10 10 8 12 12 5 8 8 7 16 16 13 17 17 14 18 18 4 19 19 15 20 20 14 21 21 13 22 22 12 23 23 119.8447 122.3153 117.8396 116.8459 119.9437 121.9033 118.153 118.7631 123.9361 117.3007 119.4441 119.0591 121.4968 120.3637 117.711 121.9253 119.9618 120.2653 119.773 121.7123 118.5641 119.7235 121.7652 119.5218 118.7131 121.4912 120.7349 117.774 124.918 114.5532 120.5288 119.7858 119.9196 120.2945 119.9467 120.0374 120.0159 119.5848 120.2082 120.207 123.4386 115.3847 121.1767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 25 25 15 15 11 11 5 5 9 9 4 4 9 9 4 4 5 5 3 3 11 11 3 3 6 6 3 3 10 10 3 3 7 7 4 4 12 12 4 4 8 8 1 1 5 5 3 3 17 17 5 5 18 18 6 6 20 20 9 9 21 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 7 7 7 7 11 11 15 15 4 4 4 4 5 5 5 5 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 8 8 8 8 12 12 12 12 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 5 8 5 8 4 19 12 23 6 11 6 11 7 10 7 10 13 17 13 17 8 12 8 12 2 19 2 19 1 8 1 8 14 18 14 18 7 16 7 16 15 20 15 20 6 16 6 16 14 21 14 21 13 22 13 22 2 23 2 23 10 22 10 180.2512 0.2515 0.0237 180.024 0.007 179.9908 -0.0129 180.0038 0.0311 -179.9447 -179.9826 0.0415 -0.0801 -180.0744 179.9332 -0.0611 180.0446 0.0426 0.0311 -179.971 0.0314 180.0149 180.0089 -0.0077 -180.0208 -0.0037 0.0031 -179.9798 -179.9322 0.0675 0.062 180.0617 0.0474 180.0817 180.0532 0.0875 -0.0451 -180.0717 179.9722 -0.0544 0.0025 -179.9986 -180.0144 -0.0155 179.9948 0.0216 -0.0049 -179.9781 0.0148 -179.9913 180.0169 0.0108 -0.0013 -179.9906 -180.0346 -0.0239 0.0083 -180.0093 180.0094 -0.0082 -0.0302 -180.0409 179.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.15249999999997 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.470880 0.000000 3.757406 3.765876 0.000000 4.250922 2.438782 1.451356 0.000000 2.477207 4.922107 1.416657 2.483364 0.000000 3.725816 2.829864 2.480669 1.418223 2.860276 0.000000 1.406415 5.099281 2.479496 2.845876 1.464818 2.441311 0.000000 2.408056 4.261172 2.852554 2.468257 2.471700 1.431357 1.376667 0.000000 4.920597 4.299364 1.422331 2.503728 2.444014 3.787981 3.779029 4.274697 0.000000 2.906154 6.186039 2.445978 3.776511 1.419220 4.279397 2.523322 3.773255 2.794924 0.000000 5.674508 1.339927 2.525385 1.425582 3.804280 2.432557 4.269848 3.751739 2.959672 4.971029 0.000000 4.897253 2.425295 3.772925 2.441807 4.283204 1.423161 3.745713 2.490209 4.945491 5.702185 2.757735 0.000000 5.131526 5.679672 2.438693 3.768220 2.815749 4.919356 4.280332 5.110159 1.380337 2.418573 4.339938 6.183642 0.000000 4.287170 6.502768 2.821900 4.273227 2.437288 5.121460 3.786716 4.908970 2.421418 1.381266 5.188466 6.507032 1.413195 0.000000 6.123932 1.378214 4.229934 2.778596 5.091409 2.423243 4.864536 3.742574 5.110049 6.473199 2.330209 1.383918 6.458636 7.051784 0.000000 2.657258 4.870062 3.938801 3.436521 3.468062 2.164772 2.151787 1.086580 5.361057 4.670467 4.596351 2.695213 6.176426 5.888501 4.071269 0.000000 5.883596 3.874883 2.172979 2.719772 3.429808 4.129716 4.649733 4.909387 1.091160 3.886081 2.604128 5.056692 2.145133 3.412263 4.919939 5.975154 0.000000 2.566904 7.092655 3.434003 4.655541 2.175967 4.917516 2.752262 4.121369 3.885207 1.090375 5.935394 6.325196 3.405352 2.138520 7.239526 4.843090 4.976347 0.000000 6.334471 2.074755 2.774850 2.193423 4.181516 3.436694 4.945277 4.654052 2.638752 5.124704 1.099130 3.856277 3.957989 5.043766 3.311684 5.576024 1.916885 6.169686 0.000000 5.018154 3.406713 4.651894 3.428356 4.924044 2.176036 4.092384 2.721713 5.912185 6.326806 3.844098 1.086596 7.089175 7.270255 2.155280 2.471793 6.101960 6.810295 4.942340 0.000000 6.194757 6.305510 3.429737 4.651209 3.905691 5.892832 5.370325 6.176385 2.149558 3.399668 4.988341 7.091971 1.090005 2.166640 7.226189 7.249182 2.478915 4.295362 4.395768 8.042624 0.000000 4.937947 7.572655 3.910173 5.361502 3.427467 6.185632 4.671629 5.880398 3.400729 2.150789 6.250101 7.580928 2.166683 1.088348 8.140025 6.812906 4.301942 2.470881 6.039405 8.319348 2.482404 0.000000 7.063595 2.092476 5.323631 3.872566 6.172622 3.435029 5.862267 4.658178 6.163630 7.561751 3.292530 2.174392 7.523952 8.145349 1.095518 4.811997 5.895704 8.308772 4.162788 2.526295 8.257866 9.233446 0.000000 1.009044 6.839678 4.543638 4.806703 3.367181 4.016521 2.073690 2.592281 5.790682 3.891528 6.200654 4.981994 6.088042 5.271687 6.301470 2.418227 6.705513 3.505741 6.966034 4.887400 7.158731 5.910387 7.148660 0.000000 1.008508 7.152171 4.060715 4.819962 2.662840 4.509356 2.081631 3.285823 5.022336 2.584662 6.237201 5.759788 4.969341 3.915989 6.929042 3.621341 6.058942 1.931028 6.775636 5.949856 5.975728 4.387870 7.906369 1.686177 0.000000 1.0730500 0.5315076 0.3555218 -9.92388 -9.92315 -9.92187 -9.91613 -9.91315 -9.91293 -9.91153 -9.90993 -9.90264 -9.90005 -0.86157 -0.85554 -0.80060 -0.76073 -0.71280 -0.70565 -0.67093 -0.66820 -0.58728 -0.58150 -0.56936 -0.54296 -0.50439 -0.49855 -0.46960 -0.45487 -0.43748 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1.52145 22.24938 22.46574 22.50365 22.56666 22.58155 22.61953 22.64597 22.67898 22.70160 22.72821 22.77185 22.78420 22.81931 31.48612 31.54629 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 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 -14.01849 -13.98313 -9.96063 -9.92699 -9.92544 -9.92388 -9.92315 -9.92187 -9.91613 -9.91315 -9.91293 -9.91153 -9.90993 -9.90264 -9.90005 -0.86157 -0.85554 -0.80060 -0.76073 -0.71280 -0.70565 -0.67093 -0.66820 -0.58728 -0.58150 -0.56936 -0.54296 -0.50439 -0.49855 -0.46960 -0.45487 -0.43748 -0.43638 -0.40722 -0.39905 -0.38858 -0.38573 -0.37751 -0.36890 -0.34999 -0.34097 -0.33405 -0.31911 -0.31170 -0.29871 -0.27540 -0.25847 -0.23653 -0.21125 -0.18796 -0.18204 -0.07070 -0.06829 -0.03576 -0.00750 0.03306 0.04527 0.08490 0.08845 0.09675 0.10741 0.11839 0.12980 0.13871 0.15143 0.15465 0.15674 0.16474 0.18785 0.20393 0.20420 0.21628 0.22457 0.23218 0.24010 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0.53343 0.94623 0.92106 0.75810 0.15067 -0.02252 0.23776 1.17441 0.81416 0.76462 0.50356 0.95954 0.87342 0.75747 0.17247 0.13453 0.22763 0.51864 0.24919 0.51941 0.24968 0.52266 0.26982 0.52016 0.24675 0.51883 0.24158 0.51833 0.24614 0.51908 0.24583 0.51725 0.24267 0.50282 0.19583 0.50481 0.19906 3.8642 -3.5307 0.8274 5.2992 -81.9595 -71.7991 -93.5687 6.5475 1.9050 -3.0240 0.4830 10.6433 -11.1263 6.5475 1.9050 -3.0240 46.9709 -34.9953 3.6066 33.6567 -40.2478 3.6742 -5.7258 4.6503 11.7029 -6.1857 -2429.7460 -1083.4806 -103.4727 122.9528 13.1486 22.4884 -43.5831 7.0675 -10.5985 -646.9665 -504.1704 -271.3117 -15.6010 23.5062 -1.1017 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527391 0.000000 3.783028 3.813105 0.000000 4.286773 2.468891 1.463628 0.000000 2.475638 4.985720 1.443410 2.516875 0.000000 3.738892 2.871065 2.500770 1.442263 2.878139 0.000000 1.391478 5.171113 2.513738 2.895310 1.467357 2.470106 0.000000 2.417581 4.302746 2.870647 2.493476 2.477487 1.431697 1.396384 0.000000 4.940065 4.371997 1.429455 2.529217 2.464510 3.824355 3.808310 4.299406 0.000000 2.908914 6.259785 2.475733 3.816162 1.429021 4.307105 2.527109 3.789485 2.811982 0.000000 5.712341 1.355593 2.552954 1.428569 3.850200 2.451725 4.321332 3.772661 3.016733 5.027848 0.000000 4.921011 2.446631 3.796622 2.459742 4.309597 1.431712 3.783852 2.503489 4.988504 5.738436 2.763255 0.000000 5.158272 5.772296 2.472189 3.816328 2.848854 4.972746 4.316192 5.149914 1.400306 2.438833 4.416973 6.244745 0.000000 4.309418 6.594976 2.862481 4.326076 2.468691 5.171144 3.814279 4.946163 2.443125 1.400514 5.264135 6.564852 1.421503 0.000000 6.162225 1.380566 4.261033 2.797415 5.133090 2.447728 4.917807 3.769393 5.164100 6.524698 2.331071 1.397671 6.532200 7.123409 0.000000 2.653392 4.925838 3.967714 3.476564 3.475737 2.180740 2.161680 1.097154 5.396558 4.683904 4.631591 2.725036 6.222185 5.925913 4.114930 0.000000 5.914804 3.968136 2.186368 2.757263 3.459341 4.187340 4.694737 4.951984 1.093684 3.905510 2.682370 5.123002 2.151403 3.427122 4.997068 6.032509 0.000000 2.591824 7.180469 3.477459 4.712567 2.200797 4.963287 2.772978 4.160022 3.907359 1.095813 6.004396 6.380168 3.419482 2.143022 7.308069 4.874672 5.000679 0.000000 6.386232 2.066908 2.815213 2.197968 4.245492 3.457794 5.007652 4.681235 2.719518 5.204445 1.095550 3.857591 4.060644 5.144070 3.300138 5.614922 2.021232 6.257957 0.000000 5.052813 3.428034 4.689067 3.460202 4.960673 2.194242 4.139825 2.748117 5.965721 6.373215 3.858192 1.095541 7.160592 7.338535 2.167606 2.511299 6.177730 6.876736 4.951840 0.000000 6.229264 6.393549 3.460671 4.694716 3.944063 5.946629 5.411396 6.218831 2.166957 3.431123 5.061560 7.152435 1.095209 2.185805 7.297204 7.298698 2.473986 4.318796 4.495189 8.113817 0.000000 4.954252 7.674779 3.957627 5.421222 3.459247 6.238287 4.694468 5.917114 3.435367 2.168917 6.336454 7.642541 2.187808 1.095147 8.218541 6.846288 4.328791 2.462272 6.154810 8.389622 2.520368 0.000000 7.091288 2.098358 5.355718 3.892131 6.210475 3.451567 5.906639 4.674757 6.223802 7.610455 3.301578 2.176974 7.602845 8.218195 1.095589 4.841963 5.983608 8.372578 4.159201 2.517489 8.336638 9.313341 0.000000 1.016009 6.915216 4.600974 4.869741 3.398506 4.048247 2.091793 2.621085 5.845165 3.924914 6.261865 5.018461 6.149595 5.325421 6.354893 2.415879 6.773560 3.553493 7.041386 4.926804 7.227646 5.954612 7.186311 0.000000 1.013556 7.265672 4.129064 4.906878 2.698189 4.577793 2.114563 3.347936 5.073132 2.592821 6.329896 5.839005 5.010478 3.938474 7.023972 3.665705 6.121645 1.928741 6.882269 6.037712 6.023543 4.389444 7.991893 1.738212 0.000000 1.0607839 0.5198768 0.3488902 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5715 LenP2D= 19884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.899130308089 -609.965576603412 -0.066446295323 -610.060780484015 -0.095203880603 -609.893296270220 0.167484213795 -610.067653408675 -0.174357138455 -610.085870427789 -0.018217019114 -610.085922942585 -0.000052514796 -610.085933350430 -0.000010407844 -610.086054965362 -0.000121614932 -610.086054432246 0.000000533116 -610.086055420866 -0.000000988620 -610.086055484458 -0.000000063593 -610.086055516805 -0.000000032347 -610.086055517730 -0.000000000925 -610.086055517822 -0.000000000091 -610.086055517845 -0.000000000023 -610.086055517841 0.000000000004 -610.086055518 17 6.075121794599e+02 -3.192720558439e+03 1.087675701408e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52027888e+00 -1.38907278e+00 3.25540150e-01 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 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 -0.002257247 0.009185708 0.006417919 -0.012657715 0.007248502 0.000076682 -0.007421158 0.008693893 0.000643829 0.001543440 0.013309338 -0.000042495 -0.000806981 -0.012849320 -0.000646823 -0.000442630 -0.012530186 0.000754025 0.017217106 -0.007794080 -0.004289485 -0.011221849 0.006783884 -0.000051286 -0.011076678 0.001299878 0.000057947 -0.001345115 -0.013577821 0.000233782 0.006723689 0.000040082 -0.000006627 0.001528542 -0.004205524 -0.000081257 0.010639925 0.007976556 0.000136631 0.009444463 0.007186959 0.000080971 -0.006541891 0.007866925 0.000089910 -0.001078281 -0.006860095 -0.000280480 0.001335546 0.001898540 0.000052032 0.003775364 -0.001240285 -0.000802444 -0.003735531 -0.001783939 -0.000020043 -0.003160102 -0.005078325 0.000015052 0.000982187 0.003550275 0.000003331 0.004715206 -0.000258765 -0.000060802 0.000146858 -0.000829803 -0.000018545 -0.006308186 -0.008922296 -0.001876828 0.010001038 0.000889897 -0.000384996 0.017217106 0.006008053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.091195862366 -610.091283556285 -0.000087693920 -610.091283641194 -0.000000084909 -610.091415403811 -0.000131762617 -610.091415239656 0.000000164154 -610.091415737553 -0.000000497897 -610.091415845706 -0.000000108153 -610.091415860663 -0.000000014957 -610.091415860890 -0.000000000227 -610.091415860994 -0.000000000104 -610.091415860995 -0.000000000001 -610.091415861002 -0.000000000006 -610.091415861 12 6.070019482771e+02 -3.177714609127e+03 1.080521751157e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 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 -14.022957 -13.983772 -9.965272 -9.929182 -9.928429 -9.926635 -9.924097 -9.922673 -9.919601 -9.916069 -9.915995 -9.914524 -9.912581 -9.903260 -9.901555 -0.858877 -0.849908 -0.793086 -0.754368 -0.707584 -0.701550 -0.666794 -0.663915 -0.584858 -0.580557 -0.565952 -0.539376 -0.505257 -0.500827 -0.468830 -0.454157 -0.436472 -0.435474 -0.404685 -0.395430 -0.387898 -0.381723 -0.372983 -0.365548 -0.349626 -0.337520 -0.332263 -0.317307 -0.312286 -0.296480 -0.273096 -0.255550 -0.234603 -0.208760 -0.189949 -0.178537 -0.072561 -0.069118 -0.035683 -0.008278 0.033460 0.037471 0.080503 0.081037 0.097660 0.107150 0.117761 0.126640 0.138061 0.147654 0.151148 0.154096 0.163393 0.186616 0.197921 0.202036 0.216851 0.223485 0.227582 0.237335 0.244881 0.254729 0.262969 0.275827 0.280531 0.288027 0.291724 0.308179 0.312748 0.317425 0.324755 0.326450 0.332951 0.345415 0.353359 0.356612 0.368471 0.369002 0.372672 0.380268 0.390529 0.394018 0.398777 0.413313 0.421556 0.422825 0.425534 0.431997 0.446100 0.452317 0.466222 0.473818 0.503751 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15902 0.83141 0.81024 0.75917 0.97810 0.96065 1.21946 0.21672 0.20244 0.55969 1.15980 0.83030 0.89126 0.74822 1.00757 1.07520 0.82923 0.02357 0.14056 0.29369 1.17435 0.81373 0.75094 0.49550 0.91478 0.91807 0.76850 -0.11062 -0.18668 0.21366 1.17429 0.81377 0.74624 0.47808 0.90820 0.91638 0.79829 -0.05132 -0.14099 0.23364 1.17430 0.81383 0.74819 0.47720 0.91756 0.89955 0.80013 -0.15820 -0.14863 0.22294 1.17437 0.81384 0.75799 0.42056 0.93011 0.92083 0.75171 -0.14618 -0.40246 0.20149 1.17441 0.81387 0.76403 0.34608 0.92652 0.86040 0.77364 -0.04347 -0.15763 0.18799 1.17423 0.81407 0.73509 0.58288 0.90285 0.91797 0.83865 0.31094 0.23514 0.28286 1.17436 0.81398 0.75095 0.56269 0.93249 0.93047 0.75597 0.10036 0.12545 0.24202 1.17436 0.81402 0.74962 0.53950 0.91720 0.93257 0.76984 0.05290 0.15362 0.26327 1.17438 0.81401 0.75999 0.53969 0.87894 0.95899 0.75137 0.18652 0.19074 0.22725 1.17434 0.81400 0.74942 0.54763 0.91316 0.94082 0.77486 0.01758 0.18865 0.26279 1.17441 0.81412 0.75463 0.53175 0.92191 0.93398 0.75120 0.01227 0.11741 0.24423 1.17440 0.81412 0.75319 0.54442 0.94027 0.91302 0.75486 0.14705 -0.01288 0.24167 1.17443 0.81417 0.76527 0.50496 0.95742 0.87034 0.75386 0.17196 0.13080 0.23122 0.51452 0.26335 0.51793 0.24964 0.52093 0.28232 0.52093 0.24132 0.51504 0.25100 0.51575 0.25196 0.51606 0.25305 0.51731 0.24490 0.49450 0.18820 0.49682 0.18855 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 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 -0.696895 0.000604 0.247777 0.123411 0.253136 0.577729 0.354168 -0.794655 -0.388751 -0.366898 -0.481870 -0.383252 -0.255902 -0.270121 -0.374413 0.222136 0.232436 0.196750 0.237745 0.233962 0.232287 0.230888 0.237794 0.317300 0.314633 0.00000 1.68201320e+00 -1.54282327e+00 -1.98001995e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2753 -3.9215 -0.0050 5.8014 -81.7609 -70.1875 -94.1194 5.4993 -0.0131 0.0290 0.2617 11.8351 -12.0968 5.4993 -0.0131 0.0290 53.8336 -42.7274 -0.0092 38.8411 -44.8549 -0.0472 -5.3676 4.1223 -0.0617 0.0256 -2483.4957 -1063.9594 -103.8078 120.2052 -0.2061 9.5430 0.4173 -0.0956 0.0320 -650.9385 -517.3947 -274.8038 0.0776 -0.1275 -1.4675 0 -610.0914159 3.401E-9 6.155E-5 0.1945781,8.7991137,-8.9936918,4.0885641,-0.0097421,0.0215697 C01 [X(C13H10N2)] 1.6820132 -1.5428233 -0.00198 @ -0.000042757 0.000047211 -0.000064324 -0.000140364 0.000028675 0.000013816 -0.000041621 0.000125937 0.000003123 -0.000014589 0.000138152 -0.000005110 0.000038934 -0.000075758 0.000019821 0.000003755 -0.000200396 0.000013573 0.000159371 -0.000069080 -0.000022299 -0.000132182 0.000123467 0.000007967 -0.000060097 -0.000112881 -0.000007267 -0.000083673 -0.000024910 -0.000004327 0.000184139 -0.000089211 -0.000008643 0.000053679 0.000025795 0.000008608 0.000107429 -0.000057989 0.000008396 -0.000024589 0.000108359 -0.000008410 0.000039526 0.000027878 -0.000021539 0.000016007 -0.000016595 -0.000013314 0.000011147 0.000013993 -0.000001590 0.000002415 -0.000015388 0.000017883 -0.000007647 0.000006539 0.000003970 -0.000016146 0.000003256 0.000001008 -0.000020328 0.000005223 -0.000006182 0.000001444 -0.000030118 0.000005014 0.000002714 -0.000005553 0.000007421 -0.000013834 0.000026186 0.000041365 -0.000022732 0.000017207 0.000011040 184.15249999999997 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289159 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10231.inp" -scrdir="/scratch/" chk=000289159-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 000289159 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 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 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 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 (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| 0.000188 0.000065 0.006185 0.001516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.038014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 880.0994887836 170 400 170 51 51 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 25 25 25 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 0 184.15249999999997 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.527390 0.000000 3.783027 3.813105 0.000000 4.286772 2.468891 1.463628 0.000000 2.475638 4.985720 1.443410 2.516875 0.000000 3.738891 2.871065 2.500770 1.442263 2.878139 0.000000 1.391477 5.171113 2.513738 2.895311 1.467358 2.470106 0.000000 2.417580 4.302747 2.870646 2.493477 2.477486 1.431698 1.396383 0.000000 4.940065 4.371997 1.429456 2.529217 2.464510 3.824356 3.808311 4.299406 0.000000 2.908914 6.259785 2.475733 3.816162 1.429022 4.307106 2.527109 3.789485 2.811982 0.000000 5.712341 1.355592 2.552954 1.428569 3.850200 2.451725 4.321332 3.772661 3.016734 5.027848 0.000000 4.921011 2.446632 3.796622 2.459742 4.309596 1.431712 3.783852 2.503489 4.988505 5.738436 2.763256 0.000000 5.158271 5.772296 2.472189 3.816328 2.848854 4.972746 4.316192 5.149914 1.400306 2.438833 4.416973 6.244746 0.000000 4.309418 6.594976 2.862481 4.326077 2.468692 5.171145 3.814279 4.946163 2.443125 1.400515 5.264135 6.564852 1.421502 0.000000 6.162224 1.380566 4.261033 2.797415 5.133089 2.447728 4.917807 3.769393 5.164100 6.524698 2.331071 1.397671 6.532200 7.123409 0.000000 2.653392 4.925839 3.967714 3.476565 3.475737 2.180740 2.161680 1.097154 5.396558 4.683904 4.631592 2.725036 6.222186 5.925914 4.114930 0.000000 5.914803 3.968136 2.186368 2.757263 3.459340 4.187340 4.694737 4.951984 1.093684 3.905510 2.682370 5.123002 2.151403 3.427122 4.997068 6.032510 0.000000 2.591824 7.180469 3.477459 4.712567 2.200797 4.963287 2.772978 4.160022 3.907359 1.095813 6.004397 6.380168 3.419482 2.143022 7.308068 4.874673 5.000679 0.000000 6.386232 2.066908 2.815213 2.197967 4.245492 3.457794 5.007653 4.681235 2.719518 5.204445 1.095550 3.857592 4.060644 5.144070 3.300138 5.614923 2.021232 6.257957 0.000000 5.052813 3.428034 4.689066 3.460202 4.960673 2.194242 4.139825 2.748118 5.965721 6.373215 3.858192 1.095541 7.160593 7.338535 2.167605 2.511299 6.177730 6.876736 4.951840 0.000000 6.229264 6.393550 3.460672 4.694716 3.944063 5.946630 5.411397 6.218831 2.166957 3.431124 5.061561 7.152436 1.095210 2.185805 7.297204 7.298699 2.473986 4.318797 4.495190 8.113818 0.000000 4.954252 7.674779 3.957628 5.421223 3.459248 6.238288 4.694468 5.917114 3.435367 2.168918 6.336454 7.642542 2.187808 1.095147 8.218542 6.846289 4.328791 2.462272 6.154810 8.389623 2.520368 0.000000 7.091287 2.098358 5.355717 3.892131 6.210474 3.451566 5.906638 4.674756 6.223802 7.610455 3.301577 2.176973 7.602845 8.218195 1.095589 4.841963 5.983608 8.372578 4.159200 2.517489 8.336638 9.313341 0.000000 1.016009 6.915216 4.600973 4.869742 3.398506 4.048247 2.091793 2.621085 5.845165 3.924914 6.261866 5.018462 6.149595 5.325421 6.354893 2.415879 6.773560 3.553492 7.041386 4.926804 7.227646 5.954612 7.186311 0.000000 1.013556 7.265672 4.129063 4.906878 2.698189 4.577793 2.114563 3.347936 5.073132 2.592821 6.329896 5.839005 5.010477 3.938474 7.023972 3.665705 6.121644 1.928740 6.882268 6.037713 6.023543 4.389444 7.991892 1.738212 0.000000 C13H10N2 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 0 184.15249999999997 AuxInfo=1/0/N:13,14,9,10,12,15,8,11,6,3,5,4,7,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:25NN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s6s7;s3;s5;s2s4;s6;s9;s10s13;s2s12;s8;s9;s10;s11;s12;s13;s14;s15;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0607839 0.5198768 0.3488902 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= 6105 NPrTT= 31720 LenC2= 5715 LenP2D= 19884. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.51D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.912997355522 -609.977933672927 -0.064936317404 -610.064006860780 -0.086073187854 -610.071269172923 -0.007262312142 -610.090129693098 -0.018860520176 -610.091216155019 -0.001086461921 -610.091266405242 -0.000050250223 -610.091282350531 -0.000015945289 -610.091400822521 -0.000118471990 -610.091400838199 -0.000000015678 -610.091401101392 -0.000000263193 -610.091401227403 -0.000000126010 -610.091401246344 -0.000000018942 -610.091401246915 -0.000000000571 -610.091401246982 -0.000000000067 -610.091401247001 -0.000000000019 -610.091401246995 0.000000000006 -610.091401247 17 6.070019801566e+02 -3.177714517654e+03 1.080521647467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147912. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 9.06D+02 2.14D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 1.59D+02 1.93D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 1.53D+00 1.05D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 1.45D-03 2.99D-03. 62 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 2.01D-07 4.67D-05. 14 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 8.29D-12 3.96D-07. 2 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 3.26D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 378 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.527 -0.721 179.010 -0.011 0.012 59.611 561.681 25.958 403.491 -0.040 0.032 89.420 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184S 2018-04-13T19:40:28.000+02:00 -14.02296 -13.98377 -9.96527 -9.92919 -9.92843 -9.92664 -9.92410 -9.92267 -9.91960 -9.91607 -9.91599 -9.91452 -9.91258 -9.90326 -9.90156 -0.85888 -0.84990 -0.79309 -0.75437 -0.70759 -0.70155 -0.66679 -0.66392 -0.58486 -0.58056 -0.56595 -0.53938 -0.50526 -0.50083 -0.46883 -0.45416 -0.43647 -0.43547 -0.40469 -0.39543 -0.38790 -0.38173 -0.37299 -0.36555 -0.34963 -0.33752 -0.33226 -0.31731 -0.31229 -0.29648 -0.27310 -0.25555 -0.23460 -0.20876 -0.18995 -0.17854 -0.07256 -0.06912 -0.03569 -0.00828 0.03346 0.03747 0.08050 0.08103 0.09766 0.10715 0.11776 0.12664 0.13806 0.14764 0.15115 0.15409 0.16339 0.18662 0.19792 0.20203 0.21684 0.22347 0.22757 0.23733 0.24487 0.25469 0.26297 0.27583 0.28050 0.28803 0.29170 0.30818 0.31275 0.31742 0.32474 0.32644 0.33295 0.34541 0.35336 0.35661 0.36847 0.36900 0.37265 0.38027 0.39053 0.39402 0.39878 0.41332 0.42156 0.42281 0.42553 0.43200 0.44610 0.45232 0.46622 0.47383 0.50375 0.50636 0.51349 0.53276 0.54171 0.54527 0.56491 0.59339 0.60664 0.61003 0.61108 0.63601 0.64756 0.65783 0.67404 0.67767 0.69355 0.77411 0.79782 0.80935 0.82674 0.84501 0.86748 0.90202 0.92175 0.92990 0.95163 0.96842 0.98043 0.99685 1.00688 1.00878 1.04375 1.08612 1.12144 1.14332 1.17242 1.17650 1.19318 1.25288 1.25757 1.29027 1.33832 1.36172 1.38519 1.43243 1.45724 1.51841 22.24994 22.46596 22.50441 22.56510 22.57957 22.61647 22.64610 22.67277 22.69436 22.71784 22.76167 22.77155 22.80047 31.48182 31.54333 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 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 -0.696892 0.000649 0.247626 0.123378 0.253131 0.577822 0.354138 -0.794602 -0.388642 -0.366930 -0.481918 -0.383219 -0.255896 -0.270113 -0.374456 0.222134 0.232423 0.196756 0.237750 0.233960 0.232285 0.230887 0.237795 0.317300 0.314632 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 N N C C C C C C C C C C C C C -0.064959 0.000649 0.247626 0.123378 0.253131 0.577822 0.354138 -0.572468 -0.156218 -0.170175 -0.244169 -0.149259 -0.023611 -0.039226 -0.136660 0.00000 1.72522408e+00 1.49436020e+00 1.98155369e-03 2.48526837e+02 -7.21063356e-01 1.79009757e+02 -1.13041701e-02 1.23915477e-02 5.96106422e+01 -11.7755 -9.5854 -0.0006 -0.0003 0.0005 7.8098 76.0062 91.0557 138.2964 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 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 76.0025 91.0557 138.2961 231.3812 240.6757 295.7742 304.7302 316.3239 404.0516 411.4554 412.8838 420.3674 452.9018 497.8094 522.3068 547.6759 589.0741 628.8378 642.2277 644.9414 715.8560 740.3202 774.7676 778.6544 797.6613 825.6259 869.5430 874.8492 893.6794 927.1123 948.3686 964.9973 972.5932 988.6146 1036.9684 1046.6667 1051.1908 1110.2714 1145.8040 1175.9367 1186.4307 1212.7420 1252.3700 1288.4355 1303.1390 1349.4041 1354.3615 1389.5752 1421.1725 1421.9911 1439.5953 1459.4422 1488.7964 1517.6240 1563.2615 1584.8342 1614.5535 1628.6945 1649.4189 3118.7549 3121.7267 3124.4613 3126.3188 3137.6885 3151.3762 3155.6272 3170.3414 3575.8016 3714.4618 3.6096 4.1538 3.8218 3.6707 5.1941 3.2349 1.3407 3.5159 6.4547 2.5275 1.6934 7.1331 1.8396 6.5582 2.7692 3.6920 4.0060 6.9018 2.9329 6.6685 5.7184 2.1384 2.1139 5.5092 1.5845 1.4017 1.6464 4.1311 1.7396 2.1584 1.4086 1.4607 7.5271 1.3503 1.7181 2.9908 2.2975 2.1649 2.5202 1.6013 1.1256 1.4586 1.5897 1.7881 2.5921 4.0131 1.9270 3.8156 3.0856 3.0861 2.3547 3.1396 3.0941 4.1782 6.4449 5.6098 5.4541 4.5687 1.3364 1.0904 1.0863 1.0893 1.0872 1.0887 1.0986 1.0939 1.0990 1.0457 1.1026 0.0123 0.0203 0.0431 0.1158 0.1773 0.1667 0.0734 0.2073 0.6209 0.2521 0.1701 0.7427 0.2223 0.9576 0.4451 0.6525 0.8190 1.6080 0.7127 1.6342 1.7265 0.6905 0.7476 1.9680 0.5940 0.5629 0.7335 1.8629 0.8186 1.0930 0.7465 0.8014 4.1951 0.7776 1.0885 1.9304 1.4958 1.5723 1.9494 1.3047 0.9335 1.2639 1.4691 1.7489 2.5935 4.3054 2.0826 4.3409 3.6718 3.6767 2.8752 3.9400 4.0407 5.6697 9.2797 8.3016 8.3768 7.1404 2.1422 6.2489 6.2374 6.2652 6.2609 6.3152 6.4284 6.4180 6.5080 7.8779 8.9629 0.3001 1.1852 9.1592 0.0700 0.1631 0.6426 53.8591 2.0683 0.5096 58.5991 104.0908 0.1670 44.7818 1.0058 2.2995 1.1693 28.1022 1.5054 5.5715 15.4330 1.1241 44.0485 56.7352 2.6666 0.0725 6.7411 35.0184 1.6107 37.0183 7.7187 2.2288 1.4938 11.3367 0.1771 5.7629 5.8231 1.2505 6.3988 1.7737 0.3460 1.7373 23.6877 6.4101 12.9980 31.4213 26.5375 23.6200 6.8429 9.1871 16.8577 2.5112 45.8117 9.0340 45.3226 8.0297 29.7223 92.5348 53.1799 339.9790 12.5611 14.3644 21.3374 10.4571 8.3061 44.2866 30.9905 24.8531 78.3480 23.8265 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 0.00 0.00 0.20 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 -0.17 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 0.10 0.00 0.00 -0.27 0.00 0.00 0.39 0.00 0.00 -0.36 0.00 0.00 -0.07 0.00 0.00 -0.30 0.00 0.00 -0.23 0.00 0.00 0.22 0.00 0.00 0.46 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.25 0.00 0.00 0.23 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 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