Gaussian 09 GINC-KIMIK2027 CBGUSER 000285749 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.16259999999988 0 1 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16929.inp" -scrdir="/scratch/" chk=000285749.chk nprocshared=4 mem=7GB #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 000285749 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 8 6 7 19 16 17 5 6 9 7 8 10 18 11 12 20 13 21 14 15 13 22 23 16 24 17 25 26 27 1.2127 1.4158 1.3937 1.0029 1.3584 1.3583 1.4456 1.4322 1.4074 1.3967 1.4592 1.4071 1.0807 1.5126 1.3842 1.0929 1.3851 1.0847 1.3979 1.3979 1.4198 1.0895 1.0897 1.4052 1.0882 1.4052 1.0882 1.0966 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 16 5 5 6 4 4 7 2 2 4 2 2 5 1 1 5 4 4 12 6 6 13 8 8 14 9 9 13 10 10 12 11 11 16 11 11 17 3 3 14 3 3 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 19 19 17 6 9 9 7 8 8 4 10 10 5 18 18 5 11 11 12 20 20 13 21 21 14 15 15 13 22 22 12 23 23 16 24 24 17 25 25 14 26 26 15 27 27 108.6781 125.2145 126.1074 118.0659 107.0503 133.5219 119.4278 107.3646 124.8036 127.8317 107.3782 130.5521 122.0697 109.5287 122.1513 128.3199 124.1766 120.5889 115.2345 118.3494 119.1708 122.4798 116.9521 121.2423 121.8056 120.0762 120.0805 119.8404 121.5396 119.9311 118.5292 121.6613 119.7979 118.5407 118.2477 121.0206 120.7271 118.2475 121.023 120.7249 122.798 116.0053 121.1967 122.7982 116.0069 121.1948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 19 19 6 6 19 19 17 17 16 16 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 2 2 4 4 1 1 5 5 4 4 20 20 6 6 21 21 8 8 15 15 8 8 14 14 9 9 22 22 11 11 24 24 11 11 25 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 16 16 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 4 10 4 10 5 18 5 18 14 26 15 27 7 8 7 8 2 10 2 10 12 20 12 20 2 18 2 18 1 11 1 11 13 21 13 21 14 15 14 15 13 22 13 22 12 23 12 23 16 24 16 24 17 25 17 25 10 23 10 23 3 26 3 26 3 27 3 27 0.0014 -179.9986 -179.9908 0.0093 0.0011 -179.9983 179.9932 -0.0062 -0.5132 179.4026 0.5203 -179.3983 0.004 179.9952 -179.9959 -0.0047 -0.0033 179.9967 179.9966 -0.0034 -179.9973 0.0063 0.0028 -179.9936 -0.0032 179.9962 -179.994 0.0054 -0.097 179.9088 179.8923 -0.1019 -179.9985 0.0011 0.0015 -179.9989 -89.3181 90.0586 90.6763 -89.947 -0.0006 -179.9997 179.9957 -0.0034 0.0008 -179.9999 -179.9988 0.0005 179.5566 0.328 0.1784 -179.0502 -179.5501 -0.3201 -0.172 179.0581 -0.0013 179.9994 179.9978 -0.0015 0.1713 -179.7403 179.4023 -0.5092 -0.1851 179.7294 -179.4175 0.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6746 LenP2D= 22835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.79D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.01333 0.01540 0.01642 0.01698 0.01734 0.01756 0.01789 0.01943 0.01978 0.02010 0.02035 0.02049 0.02071 0.02075 0.02076 0.02129 0.02140 0.02152 0.02181 0.02194 0.02426 0.03313 0.04528 0.14641 0.15583 0.15738 0.15957 0.15992 0.15999 0.16001 0.16004 0.16036 0.16060 0.18797 0.21687 0.21964 0.22402 0.22738 0.23064 0.23558 0.24194 0.24383 0.25012 0.25805 0.27276 0.31091 0.34060 0.34068 0.34384 0.34705 0.34868 0.34939 0.35025 0.35123 0.35464 0.35953 0.36081 0.37028 0.41090 0.41278 0.41696 0.42061 0.43376 0.44361 0.44538 0.44895 0.45145 0.45679 0.47100 0.47177 0.49600 0.51160 0.52343 0.76574 RFO step: Lambda=-2.09960440D-07. 1 2 0.00058282 0.00000037 0.00000025 0.00000012 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 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 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 2.41342 2.66465 2.61899 1.92500 2.58803 2.58128 2.76334 2.71123 2.67973 2.66387 2.77144 2.66510 2.05581 2.85992 2.66389 2.06488 2.66527 2.07005 2.68058 2.68131 2.69383 2.07001 2.07020 2.66575 2.06758 2.67210 2.06810 2.07039 2.07137 1.91611 2.18331 2.18362 2.03799 1.87120 2.33268 2.07929 1.85879 2.19586 2.22682 1.86874 2.26965 2.14479 1.90983 2.11553 2.25674 2.11774 2.06945 2.09597 2.06659 2.09002 2.12651 2.04080 2.12928 2.11311 2.07079 2.15588 2.05426 2.12001 2.08544 2.07772 2.11485 2.08376 2.08457 2.08114 2.08586 2.11613 2.07754 2.11213 2.09256 2.15633 2.01812 2.10872 2.15870 2.01895 2.10552 0.01031 -3.13315 -3.11359 0.02613 -0.00264 -3.09863 3.12126 0.02527 -0.00409 3.13232 0.01942 -3.11626 0.01213 3.09469 -3.13392 -0.05137 -0.01370 3.12960 3.13159 -0.00830 -3.12932 0.02351 0.00739 -3.12296 -0.00597 3.08522 -3.08714 0.00404 -0.19763 2.95081 2.87251 -0.26223 -3.13521 0.00509 0.00425 -3.13863 -0.58916 2.47865 2.54578 -0.66960 -0.00303 -3.13968 3.12708 -0.00958 0.00040 3.13956 -3.13991 -0.00075 3.10076 -0.02966 0.02864 -3.10179 -3.08304 0.01149 -0.01458 3.07995 -0.00097 -3.14013 3.13571 -0.00346 -0.02011 3.12692 3.11011 -0.02604 -0.01007 3.12533 -3.10514 0.03026 -0.00004 0.00000 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00008 -0.00010 -0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00005 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00007 0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00007 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 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 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00004 0.00004 -0.00003 0.00004 0.00011 0.00001 0.00007 0.00002 -0.00007 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00005 0.00003 0.00002 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00004 0.00008 -0.00004 -0.00004 -0.00014 0.00017 0.00004 -0.00009 0.00006 0.00003 -0.00012 0.00011 0.00002 0.00010 -0.00012 -0.00002 -0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00008 0.00007 0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00002 0.00001 -0.00003 -0.00036 -0.00037 -0.00025 -0.00026 0.00073 0.00023 0.00062 0.00012 0.00050 0.00007 -0.00039 -0.00003 0.00056 0.00042 0.00046 0.00032 -0.00013 -0.00012 -0.00005 -0.00004 0.00018 0.00008 0.00007 -0.00003 -0.00079 -0.00024 -0.00063 -0.00008 -0.00002 0.00021 -0.00020 0.00003 0.00002 0.00011 0.00000 0.00009 0.00117 0.00144 0.00095 0.00121 -0.00007 -0.00003 0.00004 0.00008 0.00001 0.00001 -0.00008 -0.00008 0.00024 0.00022 -0.00001 -0.00003 -0.00015 -0.00015 0.00011 0.00011 0.00003 0.00002 -0.00001 -0.00001 -0.00032 0.00014 -0.00029 0.00016 0.00009 -0.00029 0.00009 -0.00028 -0.00015 0.00006 0.00008 -0.00005 0.00013 -0.00011 -0.00027 -0.00003 -0.00014 -0.00001 0.00021 0.00001 -0.00003 0.00015 0.00002 0.00006 -0.00001 0.00000 0.00013 -0.00006 -0.00003 -0.00002 0.00001 -0.00013 0.00002 0.00008 0.00004 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00003 0.00009 -0.00020 0.00011 0.00008 0.00043 -0.00056 -0.00010 0.00025 -0.00015 -0.00011 0.00035 -0.00019 -0.00008 -0.00001 0.00009 0.00005 0.00010 -0.00015 0.00006 -0.00001 -0.00005 0.00033 -0.00030 -0.00003 -0.00011 0.00004 0.00007 0.00004 -0.00005 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00009 0.00006 -0.00002 -0.00008 0.00010 -0.00003 0.00002 0.00001 -0.00087 -0.00047 0.00048 0.00087 0.00138 0.00020 0.00003 -0.00115 -0.00034 -0.00001 0.00009 -0.00012 0.00074 -0.00016 0.00028 -0.00062 0.00006 -0.00030 0.00045 0.00008 0.00035 0.00040 -0.00016 -0.00011 -0.00129 0.00003 -0.00041 0.00091 0.00100 0.00029 -0.00006 -0.00077 -0.00040 -0.00053 0.00006 -0.00008 -0.00174 -0.00179 -0.00104 -0.00110 0.00010 -0.00007 0.00005 -0.00012 -0.00012 0.00005 0.00001 0.00019 -0.00042 -0.00017 -0.00036 -0.00010 0.00017 0.00031 0.00012 0.00027 0.00004 -0.00013 0.00022 0.00004 0.00049 0.00014 0.00023 -0.00012 0.00001 0.00023 -0.00013 0.00009 -0.00010 0.00002 0.00004 -0.00001 0.00011 -0.00007 -0.00016 -0.00002 -0.00007 0.00000 0.00014 0.00002 -0.00001 0.00013 0.00004 0.00002 0.00001 0.00001 0.00008 -0.00002 -0.00001 -0.00001 0.00001 -0.00008 0.00001 0.00006 0.00003 -0.00001 0.00000 0.00004 -0.00003 -0.00003 0.00002 0.00005 -0.00012 0.00006 0.00004 0.00029 -0.00039 -0.00006 0.00016 -0.00009 -0.00008 0.00023 -0.00008 -0.00006 0.00008 -0.00003 0.00004 0.00006 -0.00010 0.00005 0.00000 -0.00005 0.00025 -0.00023 0.00000 -0.00007 0.00004 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00006 0.00005 0.00000 -0.00005 0.00005 -0.00002 0.00003 -0.00001 -0.00123 -0.00084 0.00023 0.00061 0.00211 0.00042 0.00065 -0.00103 0.00016 0.00006 -0.00030 -0.00015 0.00131 0.00026 0.00074 -0.00030 -0.00007 -0.00043 0.00039 0.00004 0.00053 0.00048 -0.00008 -0.00014 -0.00208 -0.00022 -0.00105 0.00082 0.00098 0.00050 -0.00026 -0.00075 -0.00038 -0.00042 0.00006 0.00002 -0.00056 -0.00035 -0.00009 0.00012 0.00003 -0.00010 0.00009 -0.00005 -0.00011 0.00006 -0.00007 0.00011 -0.00018 0.00005 -0.00037 -0.00013 0.00002 0.00016 0.00024 0.00038 0.00007 -0.00011 0.00021 0.00003 0.00017 0.00028 -0.00006 0.00004 0.00010 -0.00005 -0.00003 -0.00019 2.41332 2.66467 2.61903 1.92499 2.58814 2.58121 2.76319 2.71121 2.67966 2.66388 2.77159 2.66512 2.05580 2.86005 2.66393 2.06490 2.66528 2.07006 2.68066 2.68129 2.69382 2.07000 2.07022 2.66567 2.06760 2.67216 2.06814 2.07038 2.07137 1.91615 2.18327 2.18359 2.03800 1.87126 2.33256 2.07936 1.85883 2.19615 2.22643 1.86868 2.26981 2.14470 1.90976 2.11576 2.25666 2.11768 2.06954 2.09595 2.06663 2.09009 2.12642 2.04085 2.12927 2.11306 2.07104 2.15565 2.05426 2.11994 2.08549 2.07775 2.11487 2.08373 2.08458 2.08114 2.08585 2.11614 2.07755 2.11207 2.09261 2.15633 2.01807 2.10877 2.15869 2.01898 2.10550 0.00909 -3.13399 -3.11337 0.02675 -0.00054 -3.09821 3.12191 0.02424 -0.00392 3.13238 0.01912 -3.11641 0.01344 3.09495 -3.13318 -0.05167 -0.01377 3.12917 3.13199 -0.00826 -3.12879 0.02399 0.00731 -3.12310 -0.00805 3.08500 -3.08819 0.00486 -0.19665 2.95131 2.87225 -0.26298 -3.13559 0.00466 0.00431 -3.13862 -0.58972 2.47830 2.54568 -0.66948 -0.00299 -3.13978 3.12716 -0.00962 0.00029 3.13963 -3.13998 -0.00064 3.10059 -0.02961 0.02827 -3.10192 -3.08302 0.01165 -0.01434 3.08033 -0.00090 -3.14024 3.13591 -0.00343 -0.01994 3.12720 3.11005 -0.02599 -0.00997 3.12528 -3.10518 0.03007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000023 0.002771 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.080515e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 3 3 4 4 4 5 5 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 8 6 7 19 16 17 5 6 9 7 8 10 18 11 12 20 13 21 14 15 13 22 23 16 24 17 25 26 27 1.2771 1.4101 1.3859 1.0187 1.3695 1.366 1.4623 1.4347 1.418 1.4097 1.4666 1.4103 1.0879 1.5134 1.4097 1.0927 1.4104 1.0954 1.4185 1.4189 1.4255 1.0954 1.0955 1.4107 1.0941 1.414 1.0944 1.0956 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 16 5 5 6 4 4 7 2 2 4 2 2 5 1 1 5 4 4 12 6 6 13 8 8 14 9 9 13 10 10 12 11 11 16 11 11 17 3 3 14 3 3 15 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 19 19 17 6 9 9 7 8 8 4 10 10 5 18 18 5 11 11 12 20 20 13 21 21 14 15 15 13 22 22 12 23 23 16 24 24 17 25 25 14 26 26 15 27 27 109.7849 125.0944 125.1123 116.7681 107.212 133.6528 119.1347 106.5007 125.8136 127.5877 107.0711 130.0414 122.8874 109.4253 121.211 129.3016 121.3375 118.5708 120.0905 118.4069 119.7495 121.8403 116.9294 121.9985 121.0721 118.6476 123.523 117.7005 121.4678 119.4871 119.0445 121.1722 119.3906 119.4371 119.2404 119.5113 121.2452 119.0341 121.0159 119.8951 123.5488 115.63 120.8205 123.6845 115.6772 120.6374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 19 19 6 6 19 19 17 17 16 16 6 6 9 9 5 5 9 9 5 5 6 6 4 4 8 8 4 4 7 7 2 2 4 4 1 1 5 5 4 4 20 20 6 6 21 21 8 8 15 15 8 8 14 14 9 9 22 22 11 11 24 24 11 11 25 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 6 7 7 7 7 16 16 17 17 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 4 10 4 10 5 18 5 18 14 26 15 27 7 8 7 8 2 10 2 10 12 20 12 20 2 18 2 18 1 11 1 11 13 21 13 21 14 15 14 15 13 22 13 22 12 23 12 23 16 24 16 24 17 25 17 25 10 23 10 23 3 26 3 26 3 27 3 0.591 -179.516 -178.3957 1.4974 -0.1514 -177.5385 178.835 1.4479 -0.2342 179.4687 1.1128 -178.5485 0.6951 177.3126 -179.5606 -2.9432 -0.7847 179.3128 179.4271 -0.4754 -179.297 1.3472 0.4234 -178.9324 -0.3419 176.77 -176.8804 0.2316 -11.3234 169.069 164.5828 -15.0249 -179.6346 0.2914 0.2436 -179.8304 -33.7562 142.0163 145.8622 -38.3653 -0.1734 -179.8903 179.1682 -0.5487 0.023 179.8838 -179.9037 -0.043 177.6607 -1.6994 1.6408 -177.7193 -176.6453 0.6585 -0.8355 176.4684 -0.0554 -179.9161 179.6627 -0.198 -1.1524 179.1596 178.1963 -1.4917 -0.5769 179.0683 -177.9116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-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 0 212.16259999999988 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.631318 0.000000 5.039752 6.373752 0.000000 2.971211 2.294979 6.556300 0.000000 2.363878 2.279139 5.115982 1.445625 0.000000 4.336888 1.415810 7.203084 1.432185 2.314112 0.000000 3.663245 1.393676 5.020022 2.290372 1.396697 2.282692 0.000000 1.212697 3.699353 4.316590 2.574301 1.459183 3.724635 2.565154 0.000000 3.102624 3.622955 7.525030 1.407398 2.621591 2.452063 3.682051 3.252509 0.000000 5.444106 2.564116 8.610150 2.484132 3.661158 1.407067 3.663397 5.005930 2.870955 0.000000 2.371788 4.341121 2.804027 3.887057 2.509783 4.787401 2.972535 1.512578 4.739760 6.162486 0.000000 4.472877 4.161515 8.844179 2.397293 3.808100 2.768518 4.618906 4.615322 1.384228 2.449301 6.082008 0.000000 5.467866 3.751290 9.320328 2.795369 4.210164 2.380155 4.610825 5.334413 2.447066 1.385128 6.682366 1.419831 0.000000 3.245541 4.934380 2.426424 4.701157 3.358853 5.496429 3.600448 2.522190 5.569123 6.861545 1.397930 6.879109 7.433652 0.000000 3.250622 4.923902 2.426419 4.695136 3.352851 5.487658 3.590818 2.522241 5.565408 6.852698 1.397925 6.874311 7.426547 2.419333 0.000000 4.508938 5.929779 1.358370 5.996902 4.597350 6.679988 4.589407 3.800519 6.929827 8.068247 2.405847 8.238388 8.735316 1.405173 2.758684 0.000000 4.512437 5.921479 1.358349 5.992404 4.593179 6.673112 4.582223 3.800560 6.926977 8.061076 2.405851 8.234564 8.729548 2.758683 1.405186 2.329486 0.000000 4.178163 2.170971 4.283229 3.347117 2.233909 3.310176 1.080660 2.977371 4.718039 4.650610 2.813515 5.696765 5.668605 3.249699 3.239317 3.960849 3.952757 0.000000 5.607959 1.002852 6.842274 3.262605 3.245360 2.155855 2.143669 4.626349 4.536165 2.919587 5.100775 4.907075 4.255850 5.594057 5.582597 6.451301 6.441842 2.561880 0.000000 2.501761 4.456553 7.350805 2.162057 2.937082 3.440444 4.221599 3.048067 1.092860 3.963712 4.553249 2.176040 3.451106 5.389434 5.388460 6.754287 6.753542 5.164743 5.421755 0.000000 6.440171 2.893936 9.219328 3.469490 4.488507 2.177067 4.199878 5.899365 3.955655 1.084703 6.935389 3.440863 2.163067 7.576910 7.566907 8.706202 8.697905 5.064904 2.871189 5.048393 0.000000 5.002585 5.250423 9.659475 3.391818 4.742408 3.857431 5.658330 5.360300 2.146627 3.417204 6.863774 1.089481 2.163445 7.659924 7.656334 9.039274 9.036366 6.729611 5.990957 2.514801 4.318773 0.000000 6.493852 4.684289 10.406640 3.884375 5.299010 3.378686 5.647048 6.413653 3.415654 2.146200 7.771421 2.163751 1.089702 8.510749 8.503476 9.814767 9.808750 6.688412 5.054810 4.331379 2.498440 2.460817 0.000000 3.318229 4.962510 3.404226 4.600369 3.439820 5.396540 3.770510 2.742721 5.373100 6.683492 2.169421 6.623952 7.189038 1.088222 3.412755 2.172870 3.846494 3.596126 5.638439 5.198163 7.409464 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0.90248 0.76952 0.91348 0.16767 0.21685 0.12102 0.51408 0.19986 0.49862 0.18920 0.51037 0.20054 0.51917 0.24263 0.51838 0.25045 0.51835 0.25230 0.51550 0.23067 0.51551 0.23058 0.51603 0.24051 0.51603 0.24051 3.4631 4.6101 -0.0009 5.7660 -104.5047 -91.8664 -93.7212 5.0466 0.0376 0.0262 -7.8072 4.8311 2.9762 5.0466 0.0376 0.0262 159.8713 46.8664 0.0063 41.8426 -11.1169 -0.1482 -41.0717 -3.0389 0.0183 -0.1753 -5580.0782 -705.9949 -313.3429 123.3249 0.7763 54.2697 -0.8082 -0.6755 -0.2877 -958.2936 -880.4257 -203.9561 0.3245 -0.3211 -0.7913 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 0 212.16259999999988 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648571 0.000000 5.070204 6.721669 0.000000 2.996381 2.287905 6.737423 0.000000 2.393774 2.281968 5.305597 1.462297 0.000000 4.360908 1.410075 7.471772 1.434722 2.332031 0.000000 3.705528 1.385909 5.360410 2.301394 1.409661 2.287364 0.000000 1.277126 3.706539 4.373650 2.607488 1.466586 3.752854 2.580722 0.000000 3.129504 3.624509 7.636338 1.418050 2.648009 2.459746 3.705041 3.303857 0.000000 5.477117 2.556565 8.874408 2.498954 3.687228 1.410308 3.667015 5.047633 2.891432 0.000000 2.402114 4.457347 2.862144 3.957611 2.582029 4.885348 3.107342 1.513405 4.790003 6.260637 0.000000 4.520730 4.175616 8.997422 2.428989 3.857265 2.787234 4.656325 4.690255 1.409670 2.470360 6.162054 0.000000 5.515178 3.768385 9.543097 2.828603 4.259585 2.404140 4.643942 5.403723 2.473310 1.410399 6.783144 1.425514 0.000000 2.889595 5.698952 2.449673 5.093017 3.788462 6.100789 4.347533 2.522093 5.763723 7.457925 1.418502 7.162734 7.898087 0.000000 3.633714 4.489867 2.451071 4.525134 3.138560 5.175936 3.177076 2.583695 5.532670 6.553479 1.418889 6.818188 7.252618 2.428291 0.000000 4.265287 6.675680 1.369526 6.354082 4.973975 7.254968 5.291164 3.817411 7.107010 8.644761 2.440694 8.502830 9.180252 1.410655 2.767487 0.000000 4.778976 5.730772 1.365956 5.931118 4.523411 6.535124 4.429384 3.857960 6.930132 7.916180 2.441341 8.228641 8.658149 2.764672 1.414014 2.329485 0.000000 4.246861 2.160278 4.736139 3.369253 2.261271 3.314062 1.087886 3.010403 4.754865 4.647386 3.000212 5.742484 5.701377 4.136688 2.774679 4.837636 3.801735 0.000000 5.636858 1.018666 7.248435 3.271469 3.260925 2.162783 2.140673 4.642875 4.552207 2.913568 5.234733 4.930111 4.277300 6.455619 5.096608 7.320608 6.216994 2.537516 0.000000 2.542116 4.465350 7.405045 2.177743 2.971761 3.452080 4.257535 3.116045 1.092686 3.984028 4.591531 2.192337 3.471514 5.385594 5.499200 6.751972 6.838886 5.221464 5.444926 0.000000 6.483586 2.901840 9.535235 3.496406 4.525047 2.196857 4.210983 5.948566 3.986851 1.095424 7.053588 3.467058 2.187226 8.277105 7.213224 9.397996 8.522350 5.061085 2.870829 5.079442 0.000000 5.045866 5.269974 9.769082 3.424349 4.791600 3.882409 5.699393 5.436361 2.169615 3.450582 6.929111 1.095403 2.179035 7.835494 7.663384 9.199590 9.060352 6.780722 6.020763 2.525450 4.357264 0.000000 6.551330 4.700194 10.634445 3.923872 5.353390 3.403483 5.679634 6.491642 3.455293 2.169307 7.877537 2.183398 1.095503 8.986188 8.329714 10.274244 9.733033 6.717436 5.070242 4.366155 2.513446 2.495730 0.000000 2.631974 6.079479 3.434021 5.177471 4.049198 6.298737 4.810864 2.709437 5.644774 7.585521 2.176754 7.028186 7.879349 1.094117 3.424051 2.188193 3.858238 4.762025 6.896425 5.138007 8.465545 7.600872 8.942264 0.000000 3.970535 3.899830 3.424885 4.160266 2.923989 4.619288 2.758237 2.837173 5.242958 5.937943 2.193446 6.414094 6.708137 3.433611 1.094393 3.860296 2.177087 2.454079 4.447949 5.373083 6.527608 7.306273 7.751821 4.348658 0.000000 4.967859 7.658510 2.091416 7.265695 5.923165 8.209016 6.282216 4.704721 7.938415 9.586855 3.442068 9.339098 10.074790 2.184947 3.862565 1.095604 3.304137 5.824892 8.301720 7.504033 10.357063 9.983100 11.163473 2.539632 4.954760 0.000000 5.741688 6.140454 2.089221 6.593909 5.237034 7.044942 4.949968 4.762416 7.651003 8.385542 3.442434 8.886285 9.209288 3.860145 2.186463 3.305530 1.096123 4.237640 6.498566 7.640192 8.899694 9.749352 10.257541 4.953257 2.518230 4.173059 0.000000 1.3942019 0.2445003 0.2152311 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= 184 184 184 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6709 LenP2D= 22649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -723.021812446193 -722.958619473439 0.063192972754 -723.168113285015 -0.209493811576 -723.194865186003 -0.026751900988 -723.257399918266 -0.062534732263 -723.260210647061 -0.002810728795 -723.260563757527 -0.000353110466 -723.260630623245 -0.000066865718 -723.260636937456 -0.000006314211 -723.260684596671 -0.000047659215 -723.260684461942 0.000000134729 -723.260684917437 -0.000000455495 -723.260684979573 -0.000000062136 -723.260685010240 -0.000000030667 -723.260685012662 -0.000000002422 -723.260685012770 -0.000000000108 -723.260685012783 -0.000000000013 -723.260685012783 0.000000000000 -723.260685013 18 7.203929875529e+02 -3.803620313585e+03 1.300000338536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36248781e+00 1.81377064e+00 -3.62108652e-04 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016515521 -0.082652995 -0.000106328 -0.004157133 -0.022730900 0.000002188 -0.011537427 0.004198468 0.000006940 0.002739653 0.009299238 -0.000015341 0.002724227 -0.005736405 0.000038793 -0.003774926 0.002345965 -0.000005576 0.004368583 0.007631896 0.000019111 -0.018193884 0.076819893 0.000072561 -0.015578641 -0.009375877 -0.000007778 -0.011176184 0.014024085 -0.000013808 0.012158168 -0.004059170 -0.000030246 0.016228674 -0.002281459 0.000016512 0.012339201 -0.012611321 0.000014505 -0.004779254 0.001091151 -0.007750078 -0.004729183 0.001228340 0.007750409 -0.003242990 0.000957754 -0.004399234 -0.003224075 0.000991984 0.004406906 -0.003920060 0.004325642 -0.000008117 0.001518363 0.014104300 -0.000007373 0.001011836 -0.000469761 -0.000000137 0.004471566 0.006101183 0.000001578 0.002098505 -0.003503021 0.000002993 0.004086663 0.000857454 0.000002357 0.001906185 -0.000371114 -0.003991402 0.001935654 -0.000321829 0.003999334 0.000109872 0.000071926 0.000301365 0.000101088 0.000064575 -0.000300134 0.082652995 0.014162354 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -723.272925485873 -723.272959077062 -0.000033591189 -723.272958469949 0.000000607114 -723.272959262589 -0.000000792641 -723.272959298505 -0.000000035916 -723.272959324091 -0.000000025586 -723.272959324913 -0.000000000822 -723.272959324938 -0.000000000025 -723.272959324940 -0.000000000002 -723.272959325 9 7.197283964805e+02 -3.779666197776e+03 1.288453595957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13254 0.85915 0.97411 0.88134 1.33803 1.04256 0.97918 0.44706 0.24689 0.33787 1.15914 0.83112 0.82883 0.73098 0.98136 1.00585 1.13009 0.11959 0.17977 0.43942 1.15983 0.83029 0.89674 0.74420 1.15364 0.84964 0.90076 0.26730 0.19914 -0.00355 1.17431 0.81381 0.75021 0.46511 0.89608 0.91562 0.81013 -0.11123 -0.07209 0.19468 1.17426 0.81387 0.74323 0.45562 0.90335 0.88896 0.84501 -0.13486 -0.13695 0.24536 1.17434 0.81392 0.75976 0.32517 0.91616 0.83920 0.83645 -0.09513 0.01847 0.19912 1.17438 0.81404 0.75657 0.54704 0.85710 0.93061 0.79501 0.12497 0.13183 0.22694 1.17455 0.81368 0.78243 0.39807 0.92534 0.83717 0.72743 0.05548 0.08929 0.17054 1.17438 0.81401 0.75350 0.56869 0.92170 0.93139 0.75765 0.06698 0.17334 0.22045 1.17433 0.81415 0.74631 0.53396 0.90165 0.92914 0.80172 0.05292 0.14453 0.25191 1.17441 0.81386 0.75980 0.43965 0.91153 0.79751 0.87866 -0.10910 0.10619 -0.09743 1.17441 0.81414 0.75314 0.53121 0.91676 0.91733 0.77082 0.02296 0.10425 0.23979 1.17442 0.81417 0.75554 0.52901 0.93629 0.89572 0.76721 0.13123 -0.02700 0.23254 1.17439 0.81399 0.75504 0.56001 0.91354 0.79828 0.89948 -0.02227 0.20212 0.20607 1.17438 0.81398 0.75260 0.56286 0.93124 0.79242 0.89372 0.07205 0.20655 0.14757 1.17444 0.81416 0.76772 0.50745 0.94111 0.78086 0.85694 0.17525 0.19713 0.13117 1.17443 0.81416 0.76734 0.50286 0.89670 0.79872 0.88429 0.14507 0.20791 0.15221 0.51201 0.19614 0.49156 0.19208 0.50995 0.20149 0.51430 0.25254 0.51539 0.25671 0.51553 0.25767 0.50929 0.22426 0.51374 0.22662 0.51589 0.23968 0.51615 0.24204 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.238733 -0.406167 0.002007 0.163379 0.202139 0.212515 -0.358487 0.026012 -0.382095 -0.350609 0.324923 -0.244799 -0.209139 -0.300642 -0.347369 -0.346223 -0.343691 0.291857 0.316364 0.288560 0.233158 0.227897 0.226800 0.266452 0.259649 0.244437 0.241807 0.00000 1.35824304e+00 1.83897570e+00 5.54344641e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4523 4.6742 1.4090 5.9793 -102.8278 -88.2706 -97.4285 5.5716 4.4746 4.5084 -6.6521 7.9050 -1.2529 5.5716 4.4746 4.5084 163.4105 36.5034 12.3572 32.7143 -15.2894 -8.4759 -30.3052 0.8354 17.9051 -1.8019 -5842.1427 -682.3070 -345.7815 92.2376 76.7881 11.3798 -113.9073 -83.8255 -127.0023 -961.9311 -949.3372 -193.5984 41.2461 -19.2174 -2.4025 0 -723.2729593 6.333E-9 4.645E-5 -4.9457044,5.8772012,-0.9314967,4.1423485,3.3267438,3.3519192 C01 [X(C14H10N2O1)] 1.358243 1.8389757 0.5543446 @ 0.000016293 0.000038523 0.000017650 -0.000024051 -0.000101491 0.000127918 -0.000008761 0.000003387 0.000088222 -0.000000179 0.000062364 -0.000068894 0.000111121 -0.000108746 0.000155746 -0.000002250 0.000041327 -0.000042487 -0.000024706 0.000093503 -0.000188954 -0.000029505 -0.000027196 0.000005064 -0.000064360 0.000010898 -0.000008153 -0.000009047 -0.000012851 0.000002832 -0.000041370 -0.000029786 -0.000002078 0.000039904 -0.000024557 0.000004383 0.000007793 -0.000016947 -0.000012990 -0.000054549 0.000028429 -0.000013918 0.000036798 -0.000005054 0.000011669 0.000052127 -0.000006203 -0.000065709 -0.000052920 0.000032937 -0.000036714 -0.000018317 -0.000008243 0.000010697 0.000004559 0.000014991 0.000000436 0.000008239 -0.000000986 -0.000000644 0.000012404 0.000004587 -0.000002436 0.000002674 -0.000003535 0.000003754 0.000009619 -0.000001270 0.000001270 -0.000000838 -0.000006153 -0.000000717 0.000023141 0.000024230 -0.000003475 -0.000003196 0.000000832 0.000009992 0.000009377 -0.000002990 0.000007537 212.16259999999988 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000285749 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H10N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17647.inp" -scrdir="/scratch/" chk=000285749-Freq.chk nprocshared=4 mem=7GB #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 000285749 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000194 0.000053 0.014732 0.003964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.571787e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.2111826988 190 448 190 58 58 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 27 27 27 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 0 212.16259999999988 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648571 0.000000 5.070204 6.721669 0.000000 2.996381 2.287905 6.737423 0.000000 2.393774 2.281968 5.305597 1.462297 0.000000 4.360909 1.410074 7.471773 1.434723 2.332032 0.000000 3.705528 1.385909 5.360410 2.301393 1.409661 2.287364 0.000000 1.277126 3.706538 4.373651 2.607488 1.466585 3.752854 2.580721 0.000000 3.129504 3.624509 7.636338 1.418050 2.648009 2.459747 3.705041 3.303857 0.000000 5.477118 2.556565 8.874409 2.498955 3.687229 1.410308 3.667015 5.047634 2.891433 0.000000 2.402114 4.457346 2.862145 3.957610 2.582029 4.885348 3.107342 1.513404 4.790002 6.260637 0.000000 4.520730 4.175616 8.997423 2.428989 3.857265 2.787235 4.656326 4.690254 1.409670 2.470360 6.162054 0.000000 5.515178 3.768385 9.543097 2.828603 4.259585 2.404140 4.643942 5.403723 2.473311 1.410399 6.783143 1.425515 0.000000 2.889595 5.698952 2.449673 5.093017 3.788462 6.100790 4.347533 2.522094 5.763723 7.457925 1.418502 7.162734 7.898087 0.000000 3.633714 4.489867 2.451071 4.525134 3.138560 5.175937 3.177076 2.583696 5.532670 6.553480 1.418889 6.818189 7.252618 2.428291 0.000000 4.265288 6.675680 1.369527 6.354082 4.973976 7.254969 5.291164 3.817412 7.107010 8.644762 2.440695 8.502831 9.180253 1.410655 2.767487 0.000000 4.778977 5.730772 1.365956 5.931118 4.523411 6.535125 4.429385 3.857961 6.930133 7.916181 2.441341 8.228642 8.658150 2.764673 1.414014 2.329486 0.000000 4.246861 2.160279 4.736139 3.369253 2.261272 3.314063 1.087886 3.010403 4.754865 4.647387 3.000211 5.742485 5.701377 4.136687 2.774679 4.837636 3.801735 0.000000 5.636858 1.018666 7.248435 3.271469 3.260925 2.162782 2.140673 4.642875 4.552207 2.913568 5.234733 4.930111 4.277300 6.455618 5.096609 7.320609 6.216995 2.537517 0.000000 2.542116 4.465350 7.405046 2.177742 2.971761 3.452080 4.257535 3.116045 1.092685 3.984028 4.591531 2.192337 3.471514 5.385595 5.499201 6.751973 6.838887 5.221465 5.444926 0.000000 6.483585 2.901840 9.535235 3.496406 4.525047 2.196856 4.210983 5.948566 3.986851 1.095423 7.053587 3.467057 2.187226 8.277104 7.213224 9.397996 8.522350 5.061085 2.870829 5.079441 0.000000 5.045866 5.269974 9.769082 3.424349 4.791599 3.882409 5.699392 5.436360 2.169615 3.450583 6.929110 1.095403 2.179035 7.835494 7.663384 9.199590 9.060352 6.780722 6.020762 2.525450 4.357264 0.000000 6.551329 4.700194 10.634445 3.923872 5.353389 3.403482 5.679634 6.491641 3.455293 2.169307 7.877537 2.183398 1.095503 8.986187 8.329715 10.274244 9.733033 6.717436 5.070241 4.366155 2.513446 2.495730 0.000000 2.631974 6.079479 3.434022 5.177470 4.049198 6.298737 4.810864 2.709437 5.644773 7.585521 2.176754 7.028186 7.879349 1.094117 3.424051 2.188193 3.858239 4.762024 6.896424 5.138008 8.465545 7.600872 8.942264 0.000000 3.970535 3.899830 3.424885 4.160266 2.923989 4.619289 2.758238 2.837174 5.242958 5.937944 2.193446 6.414094 6.708138 3.433611 1.094393 3.860297 2.177087 2.454079 4.447950 5.373084 6.527608 7.306272 7.751821 4.348658 0.000000 4.967859 7.658510 2.091417 7.265695 5.923165 8.209017 6.282216 4.704721 7.938415 9.586855 3.442069 9.339098 10.074790 2.184947 3.862565 1.095604 3.304138 5.824892 8.301720 7.504034 10.357063 9.983100 11.163473 2.539632 4.954760 0.000000 5.741688 6.140454 2.089221 6.593909 5.237034 7.044943 4.949969 4.762417 7.651003 8.385543 3.442435 8.886286 9.209288 3.860146 2.186463 3.305531 1.096123 4.237640 6.498566 7.640193 8.899695 9.749352 10.257541 4.953257 2.518231 4.173060 0.000000 C14H10N2O 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 0 212.16259999999988 AuxInfo=1/0/N:12,13,9,10,14,15,16,17,7,11,4,5,6,8,3,2,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:27O1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s2s4;s2s5;s1s5;s4;s6;s8;s9;s10s12;s11;s11;s3s14;s3s15;s7;s2;s9;s10;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3942017 0.2445003 0.2152311 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= 7503 NPrTT= 39168 LenC2= 6709 LenP2D= 22649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.33D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -723.041062476883 -723.077626110999 -0.036563634116 -723.077163471044 0.000462639955 -722.945344578056 0.131818892988 -723.263573317322 -0.318228739267 -723.269411240133 -0.005837922811 -723.272554099268 -0.003142859135 -723.272816607332 -0.000262508064 -723.272950174376 -0.000133567044 -723.272961730215 -0.000011555839 -723.272962741021 -0.000001010805 -723.272983005433 -0.000020264413 -723.272982771907 0.000000233526 -723.272983152514 -0.000000380607 -723.272983177831 -0.000000025317 -723.272983208921 -0.000000031090 -723.272983209967 -0.000000001045 -723.272983210057 -0.000000000091 -723.272983210062 -0.000000000005 -723.272983210 19 7.197283135197e+02 -3.779666018903e+03 1.288453539475e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 939524096 MDV= 774765016 LenX= 774765016 LenY= 774728475 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121594. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.11D-15 1.19D-09 XBig12= 5.95D+02 1.10D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.11D-15 1.19D-09 XBig12= 2.18D+02 2.89D+00. 81 vectors produced by pass 2 Test12= 9.11D-15 1.19D-09 XBig12= 9.54D-01 8.66D-02. 81 vectors produced by pass 3 Test12= 9.11D-15 1.19D-09 XBig12= 9.31D-04 3.28D-03. 69 vectors produced by pass 4 Test12= 9.11D-15 1.19D-09 XBig12= 2.24D-07 5.80D-05. 15 vectors produced by pass 5 Test12= 9.11D-15 1.19D-09 XBig12= 1.69D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 9.11D-15 1.19D-09 XBig12= 2.49D-15 4.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.512 -2.646 164.036 8.181 3.815 81.460 463.333 -1.474 424.699 20.004 7.097 140.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1518S 2018-03-28T16:23:03.000+02:00 -18.74939 -14.07393 -14.00646 -9.99216 -9.96633 -9.95686 -9.94451 -9.94220 -9.93919 -9.92791 -9.92375 -9.92247 -9.92115 -9.92067 -9.91468 -9.90813 -9.90759 -0.94261 -0.92497 -0.87045 -0.77812 -0.75358 -0.73437 -0.70013 -0.68444 -0.67166 -0.61985 -0.58494 -0.57882 -0.57161 -0.54741 -0.51005 -0.49791 -0.46076 -0.45521 -0.44146 -0.43441 -0.42734 -0.40434 -0.40122 -0.39246 -0.39147 -0.38716 -0.37465 -0.36268 -0.35268 -0.34036 -0.32437 -0.32310 -0.31166 -0.31007 -0.26603 -0.25704 -0.24869 -0.22012 -0.21072 -0.20543 -0.20073 -0.10390 -0.06610 -0.05686 -0.03975 -0.02520 0.02858 0.03607 0.07888 0.08726 0.09680 0.10334 0.11506 0.12432 0.13421 0.13542 0.13892 0.14352 0.14575 0.14934 0.16229 0.17481 0.18750 0.19344 0.20055 0.20582 0.22509 0.22759 0.24063 0.25161 0.26711 0.27044 0.27208 0.27404 0.28800 0.29301 0.30462 0.31088 0.31311 0.32281 0.32981 0.33434 0.33987 0.34335 0.34439 0.35720 0.36738 0.37080 0.37605 0.38124 0.38546 0.39204 0.39603 0.40046 0.40901 0.41359 0.41690 0.42740 0.43483 0.44281 0.45507 0.46945 0.48497 0.49647 0.49897 0.50990 0.52705 0.52785 0.53825 0.57158 0.57787 0.58916 0.59573 0.60429 0.62217 0.62404 0.63126 0.66536 0.67240 0.68179 0.69384 0.69944 0.74110 0.79314 0.79925 0.80491 0.83096 0.84953 0.86538 0.87701 0.89482 0.91006 0.93071 0.93943 0.94132 0.97432 0.98680 1.00459 1.02332 1.04790 1.08677 1.09576 1.12194 1.13409 1.15244 1.17486 1.20684 1.21196 1.25759 1.29749 1.30839 1.36241 1.43661 1.45855 1.48743 1.68642 22.25696 22.41841 22.49572 22.50259 22.54839 22.56791 22.56929 22.61354 22.65417 22.66074 22.67542 22.71392 22.73761 22.78601 31.47123 31.50092 41.55523 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 O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.238726 -0.406163 0.002018 0.163440 0.202237 0.212560 -0.358613 0.026012 -0.382177 -0.350743 0.324895 -0.244787 -0.209151 -0.300615 -0.347282 -0.346273 -0.343760 0.291903 0.316360 0.288598 0.233195 0.227894 0.226804 0.266445 0.259644 0.244456 0.241832 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 O N N C C C C C C C C C C C C C C -0.238726 -0.089803 0.002018 0.163440 0.202237 0.212560 -0.066710 0.026012 -0.093579 -0.117548 0.324895 -0.016893 0.017652 -0.034171 -0.087638 -0.101817 -0.101928 0.00000 1.40632546e+00 1.85946482e+00 -3.13504306e-01 2.65512429e+02 -2.64634673e+00 1.64036368e+02 8.18083623e+00 3.81527427e+00 8.14604949e+01 -5.6022 -0.0002 0.0004 0.0007 1.1051 7.9858 35.2676 51.0421 83.9437 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 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 35.2469 51.0377 83.9428 119.7334 157.9185 180.9598 231.2794 253.1998 296.6486 368.3040 370.7828 409.5565 425.3432 470.3540 523.4444 571.7271 572.5604 593.0564 616.4910 630.5005 659.2640 681.1244 715.4045 753.5775 759.6969 763.8979 778.4793 839.2488 843.5512 863.1907 868.2039 881.9249 895.8929 949.9733 957.9253 974.4027 980.2924 990.5710 1010.9575 1060.4220 1071.8019 1083.9681 1109.8027 1141.2596 1166.4433 1202.5031 1219.1795 1244.1815 1258.4758 1294.1083 1301.7644 1324.8834 1359.0656 1393.8868 1398.5838 1422.8024 1449.9630 1460.1490 1484.1897 1510.6955 1532.3842 1554.7371 1579.4690 1590.6305 1631.9662 3129.9080 3130.7624 3138.5039 3143.4268 3160.2107 3161.7861 3170.3899 3184.3831 3233.6534 3597.5363 6.6218 4.4021 5.0498 6.1996 6.6891 5.9798 4.0696 6.3748 5.7779 6.3737 2.7977 5.6270 2.9291 4.8671 6.4784 3.9082 2.1792 2.2465 4.1680 3.2466 6.9019 6.3182 3.8322 3.0994 1.4632 4.5037 2.9260 1.3805 2.1504 3.6810 1.5365 5.2340 1.2618 1.3743 5.4056 1.4333 1.4820 1.3194 2.0776 2.5824 2.9457 1.6528 1.6992 1.3436 1.1074 2.6454 1.3713 1.6424 2.7628 3.5608 3.2074 1.5226 2.7039 4.5334 2.0013 2.5590 3.4631 1.9691 3.0437 7.4699 6.3979 7.8634 5.7731 6.5845 7.1202 1.0883 1.0860 1.0897 1.0913 1.0955 1.0974 1.0968 1.0968 1.0982 1.0811 0.0048 0.0068 0.0210 0.0524 0.0983 0.1154 0.1283 0.2408 0.2996 0.5094 0.2266 0.5561 0.3122 0.6344 1.0458 0.7527 0.4209 0.4655 0.9333 0.7604 1.7674 1.7270 1.1556 1.0370 0.4975 1.5484 1.0448 0.5729 0.9015 1.6160 0.6824 2.3985 0.5967 0.7307 2.9225 0.8018 0.8391 0.7628 1.2510 1.7109 1.9938 1.1442 1.2331 1.0311 0.8878 2.2538 1.2009 1.4979 2.5780 3.5135 3.2023 1.5747 2.9426 5.1895 2.3064 3.0522 4.2897 2.4735 3.9504 10.0443 8.8516 11.1989 8.4855 9.8155 11.1729 6.2817 6.2717 6.3244 6.3536 6.4463 6.4636 6.4953 6.5529 6.7656 8.2437 0.1130 0.2986 1.0993 1.7142 4.1017 5.5985 6.4498 3.0065 2.1188 3.1105 0.6890 0.6553 11.3181 7.6699 7.9978 0.5782 38.5270 26.3856 41.6803 30.1470 1.7982 22.3185 7.1121 1.8243 111.7573 7.3666 33.7283 12.2505 34.6341 5.6831 0.1191 52.1853 4.4241 4.1349 2.6487 0.6609 2.4568 0.6941 12.6379 10.3395 0.0795 0.4559 32.1312 18.5033 1.0788 70.0521 4.2358 43.1510 10.6693 7.8139 22.3231 4.2968 7.5683 83.4193 22.7415 106.3123 26.1415 0.4368 0.1089 47.9323 235.0055 104.6197 8.4970 3.1912 1.4102 17.2774 0.4256 18.6476 18.1787 15.0989 27.8437 6.2621 7.1478 0.5574 75.7648 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.01 0.01 0.29 -0.02 0.01 0.12 -0.02 0.01 -0.23 0.01 0.00 0.05 0.00 0.01 0.16 0.00 0.00 0.01 -0.02 0.02 0.20 0.00 0.01 0.20 0.03 -0.02 -0.06 0.01 -0.02 -0.13 -0.01 0.00 0.08 0.04 -0.03 -0.20 0.03 -0.03 -0.24 0.06 0.01 -0.04 -0.08 -0.01 0.05 0.05 0.02 -0.19 -0.09 0.00 -0.10 -0.03 0.03 0.28 -0.03 0.02 0.13 0.04 -0.01 -0.02 0.00 -0.02 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