Gaussian 09 GINC-KIMIK2030 CBGUSER 000125543 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14510.inp" -scrdir="/scratch/" chk=000125543.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125543 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 13 14 14 14 15 15 15 16 16 17 17 18 6 6 7 12 14 8 12 11 18 12 8 9 10 13 15 11 16 13 19 20 21 22 23 24 25 17 26 18 27 28 1.264 1.2641 1.3708 1.3666 1.4464 1.3787 1.3138 1.3457 1.355 1.3996 1.3902 1.3919 1.418 1.4025 1.4921 1.4133 1.4043 1.3933 1.0904 1.0908 1.0885 1.0921 1.094 1.0962 1.0937 1.3864 1.0867 1.3824 1.0837 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 12 8 11 1 1 2 3 3 8 4 4 7 7 7 13 8 8 11 5 5 10 3 3 4 9 9 11 3 3 3 20 20 21 9 9 9 23 23 24 10 10 17 16 16 18 5 5 17 3 3 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 14 14 12 18 2 12 12 8 9 9 7 10 10 13 15 15 11 16 16 10 13 13 4 6 6 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 18 27 27 17 28 28 107.7465 126.5013 125.7522 105.1645 118.245 120.9172 119.5526 119.5302 104.6233 132.2779 123.0988 110.5714 130.8213 118.6073 116.9122 123.8947 119.1931 119.9744 120.8358 119.1898 121.0966 120.3757 118.5277 111.8943 124.5568 123.5489 122.8797 118.8913 118.2289 110.8339 110.0062 108.6284 104.8421 111.1082 111.4043 110.5617 111.2289 111.2658 107.0079 110.5176 106.0904 119.3851 121.2226 119.3923 117.6493 121.1543 121.1964 124.4342 114.9063 120.6596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 14 14 7 7 14 14 7 7 7 12 12 12 12 12 8 8 18 18 11 11 1 1 2 2 3 3 9 9 3 3 8 8 4 4 7 7 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 11 11 5 5 10 10 10 10 26 26 16 16 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 17 7 7 7 7 12 12 12 12 14 14 14 14 14 14 8 8 12 12 11 11 18 18 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 8 9 8 9 4 6 4 6 20 21 22 20 21 22 7 10 3 6 10 13 17 28 3 4 3 4 4 10 4 10 13 15 13 15 11 16 11 16 11 19 11 19 23 24 25 23 24 25 5 13 5 13 17 26 17 26 9 19 9 19 18 27 18 27 5 28 5 28 0.0048 179.9947 179.9755 -0.0346 0.0044 -179.9031 -179.9666 0.1259 -152.1914 -36.7092 85.4712 27.7742 143.2564 -94.5632 0.0147 179.9854 -0.0116 179.897 0.015 -179.9909 -0.0116 179.9942 -150.1044 29.9985 29.8581 -150.0389 -0.0121 -179.9868 179.9968 0.0221 179.9876 -0.0231 -0.024 179.9653 -179.9782 0.0295 -0.0094 179.9983 0.0141 -179.8936 -179.9758 0.1165 72.7771 -168.4812 -50.4314 -107.2338 11.5079 129.5577 179.9945 0.0003 -0.0131 179.9927 179.9993 -0.0083 0.007 179.9994 -179.997 -0.0887 -0.0028 179.9055 -0.0034 179.9971 -179.9959 0.0046 0.0058 179.9996 -179.9947 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7460 LenP2D= 25208. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00286 0.00525 0.01381 0.01620 0.01960 0.01967 0.02033 0.02083 0.02094 0.02113 0.02127 0.02153 0.02168 0.02243 0.02292 0.02311 0.02327 0.02627 0.03409 0.07099 0.07385 0.07588 0.07815 0.09770 0.14814 0.15970 0.16000 0.16001 0.16004 0.16025 0.16081 0.16211 0.16274 0.16443 0.22099 0.22580 0.23507 0.23963 0.24850 0.24937 0.24968 0.25001 0.25095 0.25218 0.26847 0.29632 0.33437 0.34134 0.34351 0.34394 0.34534 0.34654 0.34770 0.35208 0.35359 0.35547 0.35935 0.37306 0.39341 0.39904 0.41471 0.42482 0.43641 0.44779 0.45460 0.46141 0.46605 0.47231 0.48459 0.49802 0.51833 0.54042 0.54710 0.61299 0.62454 0.76780 0.80569 RFO step: Lambda=-8.04398739D-08. 1 2 3 0.00148969 0.00000169 0.00000000 0.00000143 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.42751 2.46496 2.66277 2.65905 2.79481 2.62613 2.53616 2.62009 2.55503 2.74578 2.71427 2.72455 2.70964 2.64114 2.86973 2.72282 2.69075 2.72728 2.06938 2.07696 2.07129 2.08198 2.09141 2.08259 2.08868 2.64672 2.06765 2.70094 2.06765 2.07197 1.83950 2.22293 2.21969 1.81972 2.04750 2.17216 2.06307 2.04788 1.83409 2.32018 2.12882 1.94086 2.21776 2.12455 2.01541 2.17948 2.08823 2.03279 2.17527 2.07512 2.13300 2.05419 2.09598 1.99055 2.15379 2.13856 2.16874 2.09188 2.02255 1.91795 1.90101 1.93379 1.90782 1.88076 1.92239 1.95857 1.91629 1.96009 1.86751 1.88200 1.87516 2.06739 2.08395 2.13185 2.07943 2.11551 2.08825 2.16393 2.02289 2.09637 -0.00766 3.11898 3.08701 -0.06953 0.01045 -3.10577 -3.08434 0.08264 -2.40409 -0.31459 1.80262 0.68071 2.77021 -1.39577 0.00291 -3.13328 -0.00830 3.10816 -0.00064 -3.13622 0.00122 -3.14099 -2.89544 0.27364 0.25805 -2.85606 0.00318 3.13972 -3.12551 0.01102 -3.13252 -0.00408 -0.00794 3.12050 3.13235 -0.00891 -0.00333 3.13859 -0.00229 3.13300 -3.13147 0.00381 1.19350 -3.01517 -0.93009 -1.96174 0.11277 2.19785 3.14122 -0.00653 -0.00068 3.13476 -3.14049 0.00036 0.00144 -3.14090 -3.13773 0.00994 0.00974 -3.12577 -0.00092 3.14096 3.14143 0.00013 -0.00044 -3.14140 3.14087 -0.00009 0.00008 0.00001 0.00000 0.00004 0.00000 -0.00005 0.00006 -0.00005 0.00003 0.00003 0.00006 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00005 -0.00006 -0.00002 -0.00007 0.00008 -0.00007 0.00002 0.00011 0.00005 -0.00011 0.00003 0.00009 0.00004 0.00008 -0.00001 -0.00004 0.00000 -0.00010 0.00010 0.00006 -0.00003 0.00001 0.00004 0.00007 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00028 0.00029 0.00005 0.00007 0.00000 -0.00002 0.00002 0.00000 -0.00009 0.00009 -0.00003 0.00017 -0.00015 0.00002 -0.00004 0.00002 0.00012 -0.00014 0.00002 -0.00006 0.00013 -0.00006 -0.00004 0.00025 -0.00022 -0.00001 -0.00023 0.00025 -0.00010 0.00004 0.00001 0.00011 0.00014 -0.00020 -0.00003 0.00003 0.00001 0.00005 -0.00005 -0.00001 0.00000 0.00004 -0.00004 -0.00003 -0.00005 0.00008 0.00000 -0.00009 0.00009 0.00006 -0.00006 0.00068 0.00057 -0.00003 0.00019 -0.00062 -0.00041 -0.00510 -0.00500 -0.00521 -0.00435 -0.00426 -0.00447 0.00006 0.00047 -0.00002 -0.00023 -0.00003 -0.00014 -0.00003 -0.00003 -0.00059 -0.00036 -0.00049 -0.00026 -0.00008 -0.00046 0.00002 -0.00036 0.00062 0.00104 0.00049 0.00091 -0.00054 -0.00035 -0.00009 0.00010 -0.00021 0.00006 -0.00060 -0.00033 -0.00110 -0.00104 -0.00102 -0.00067 -0.00061 -0.00059 0.00026 0.00037 0.00008 0.00019 -0.00025 -0.00021 -0.00006 -0.00002 -0.00012 -0.00037 -0.00023 -0.00048 0.00000 0.00002 -0.00004 -0.00002 0.00005 0.00005 0.00002 0.00003 0.00005 0.00002 0.00001 0.00010 0.00002 -0.00008 0.00003 -0.00003 0.00002 0.00005 0.00007 0.00005 0.00000 -0.00006 -0.00002 0.00002 -0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00005 -0.00008 0.00013 -0.00002 0.00008 -0.00005 0.00005 -0.00012 0.00007 -0.00001 0.00008 -0.00007 -0.00006 0.00011 -0.00005 0.00004 -0.00005 0.00001 -0.00001 0.00012 -0.00010 0.00004 0.00006 -0.00010 0.00004 0.00004 -0.00014 0.00016 -0.00011 0.00001 -0.00006 -0.00005 0.00004 0.00006 -0.00002 0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00003 0.00016 0.00038 0.00096 0.00118 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2.09140 2.08260 2.08871 2.64678 2.06765 2.70091 2.06767 2.07197 1.83951 2.22264 2.22004 1.81977 2.04756 2.17211 2.06297 2.04804 1.83406 2.32017 2.12886 1.94088 2.21782 2.12448 2.01542 2.17952 2.08818 2.03285 2.17524 2.07510 2.13298 2.05426 2.09593 1.99050 2.15416 2.13823 2.16876 2.09171 2.02270 1.91789 1.90109 1.93366 1.90809 1.88079 1.92220 1.95848 1.91627 1.96014 1.86762 1.88193 1.87517 2.06741 2.08396 2.13181 2.07942 2.11544 2.08832 2.16391 2.02284 2.09643 -0.00744 3.11931 3.08864 -0.06779 0.01022 -3.10595 -3.08595 0.08106 -2.40805 -0.31821 1.79874 0.67846 2.76829 -1.39794 0.00295 -3.13303 -0.00818 3.10825 -0.00067 -3.13646 0.00109 -3.14100 -2.89709 0.27203 0.25638 -2.85768 0.00302 3.13935 -3.12576 0.01056 -3.13207 -0.00310 -0.00737 3.12160 3.13204 -0.00915 -0.00340 3.13860 -0.00247 3.13302 -3.13214 0.00334 1.19140 -3.01721 -0.93208 -1.96331 0.11127 2.19640 3.14147 -0.00607 -0.00051 3.13514 -3.14072 0.00019 0.00129 -3.14098 -3.13787 0.00961 0.00940 -3.12631 -0.00092 3.14097 3.14137 0.00007 -0.00030 -3.14138 3.14100 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.008712 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.256996e-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 R30 1 2 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 13 14 14 14 15 15 15 16 16 17 17 18 6 6 7 12 14 8 12 11 18 12 8 9 10 13 15 11 16 13 19 20 21 22 23 24 25 17 26 18 27 28 1.2846 1.3044 1.4091 1.4071 1.479 1.3897 1.3421 1.3865 1.3521 1.453 1.4363 1.4418 1.4339 1.3976 1.5186 1.4409 1.4239 1.4432 1.0951 1.0991 1.0961 1.1017 1.1067 1.1021 1.1053 1.4006 1.0942 1.4293 1.0942 1.0964 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 7 12 8 11 1 1 2 3 3 8 4 4 7 7 7 13 8 8 11 5 5 10 3 3 4 9 9 11 3 3 3 20 20 21 9 9 9 23 23 24 10 10 17 16 16 18 5 5 17 3 3 3 4 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 12 14 14 12 18 2 12 12 8 9 9 7 10 10 13 15 15 11 16 16 10 13 13 4 6 6 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 17 26 26 18 27 27 17 28 28 105.3958 127.3645 127.1791 104.2624 117.3134 124.4557 118.2055 117.335 105.0855 132.9366 121.9726 111.203 127.0684 121.7279 115.4743 124.8749 119.6466 116.4705 124.634 118.8954 122.2119 117.6961 120.091 114.0502 123.4029 122.5302 124.2597 119.8559 115.8835 109.8902 108.92 110.798 109.3099 107.7594 110.1447 112.2178 109.7951 112.3047 107.0006 107.8308 107.4385 118.4527 119.4014 122.1458 119.1426 121.2097 119.6477 123.9838 115.903 120.1132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 7 7 14 14 7 7 7 12 12 12 12 12 8 8 18 18 11 11 1 1 2 2 3 3 9 9 3 3 8 8 4 4 7 7 7 7 15 15 7 7 7 13 13 13 8 8 16 16 8 8 11 11 5 5 10 10 10 10 26 26 16 16 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 16 16 16 16 17 17 17 7 7 7 7 12 12 12 12 14 14 14 14 14 14 8 8 12 12 11 11 18 18 12 12 12 12 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 11 11 11 11 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 8 9 8 9 4 6 4 6 20 21 22 20 21 22 7 10 3 6 10 13 17 28 3 4 3 4 4 10 4 10 13 15 13 15 11 16 11 16 11 19 11 19 23 24 25 23 24 25 5 13 5 13 17 26 17 26 9 19 9 19 18 27 18 27 5 28 5 -0.439 178.7046 176.8724 -3.984 0.5985 -177.9473 -176.7195 4.7347 -137.7443 -18.0249 103.2824 39.0017 158.7211 -79.9716 0.167 -179.5239 -0.4755 178.0847 -0.0364 -179.692 0.0696 -179.9656 -165.8968 15.6783 14.785 -163.6399 0.1824 179.8924 -179.0785 0.6315 -179.4804 -0.2335 -0.4552 178.7917 179.4707 -0.5106 -0.1905 179.8282 -0.1309 179.5075 -179.42 0.2184 68.3828 -172.7567 -53.2904 -112.3996 6.461 125.9273 179.9786 -0.3739 -0.0389 179.6085 -179.9368 0.0208 0.0823 -179.9601 -179.7788 0.5697 0.558 -179.0934 -0.0528 179.9636 179.9909 0.0072 -0.0254 -179.9888 179.9584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.199424 0.000000 3.528639 2.856088 0.000000 2.807173 3.471495 2.221013 0.000000 7.709061 8.037529 5.477360 4.936189 0.000000 1.263960 1.264115 2.448763 2.391145 7.184955 0.000000 4.475332 4.152220 1.370836 2.276026 4.135327 3.562439 0.000000 4.105200 4.400088 2.184985 1.378653 3.688088 3.496870 1.390216 0.000000 5.847206 5.354595 2.526579 3.602403 3.675339 4.898875 1.391859 2.446079 0.000000 5.322129 5.796262 3.527799 2.543121 2.402674 4.854215 2.414816 1.418037 2.830351 0.000000 6.537468 6.736083 4.133578 3.780817 1.345706 5.926414 2.789773 2.451677 2.455585 1.413281 0.000000 2.302514 2.302385 1.366617 1.313840 5.816784 1.399610 2.211083 2.138812 3.585272 3.535543 4.539467 0.000000 6.721039 6.519015 3.718257 4.149569 2.376634 5.909567 2.381465 2.787164 1.402495 2.412352 1.393289 4.522748 0.000000 4.180255 2.827072 1.446358 3.608960 6.604925 3.005662 2.515939 3.599554 3.170314 4.877757 5.268398 2.503876 4.547954 0.000000 6.662116 5.760509 3.154162 4.813271 4.871259 5.590714 2.545610 3.830738 1.492138 4.321636 3.800946 4.460262 2.496984 3.103753 0.000000 5.614724 6.492287 4.634250 3.043396 2.794146 5.425658 3.707578 2.454413 4.234548 1.404254 2.430040 4.286208 3.693234 6.053840 5.725547 0.000000 6.978461 7.868256 5.891440 4.426806 2.421866 6.811584 4.823749 3.713112 5.053624 2.409238 2.773893 5.652316 4.166980 7.273926 6.498203 1.386360 0.000000 7.864905 8.496622 6.184447 5.156846 1.354974 7.528189 4.935724 4.134653 4.773492 2.716922 2.317907 6.243355 3.603233 7.451662 6.086822 2.368938 1.382425 0.000000 7.777650 7.470357 4.648878 5.238502 2.597258 6.931659 3.372192 3.877563 2.152609 3.395243 2.137156 5.559572 1.090406 5.288095 2.679803 4.563749 4.791844 3.946410 0.000000 3.746571 2.317032 2.098572 3.938545 7.470169 2.687748 3.355890 4.237335 4.151574 5.591630 6.128782 2.683314 5.503262 1.090791 4.097359 6.655578 7.937808 8.234405 6.274537 0.000000 5.029072 3.842010 2.086629 4.258255 6.534116 3.939635 2.718867 3.978540 2.945045 5.098931 5.244325 3.308199 4.325171 1.088496 2.507714 6.372924 7.494254 7.505878 4.908172 1.727116 0.000000 4.696640 2.992202 2.072168 4.099505 6.927977 3.443607 2.986759 4.066147 3.496895 5.290178 5.617608 3.034977 4.846697 1.092141 3.279207 6.468666 7.660767 7.801406 5.520430 1.800178 1.801468 0.000000 6.676247 5.830559 3.335858 5.108312 5.446045 5.666404 2.952853 4.242062 2.137757 4.823571 4.379881 4.640530 3.138036 3.073471 1.094014 6.204520 7.011982 6.636579 3.302827 3.881681 2.183916 3.503725 0.000000 7.711820 6.819681 4.203620 5.702464 4.816942 6.647625 3.434557 4.588593 2.147732 4.803193 3.981062 5.474734 2.590830 4.172830 1.096225 6.175809 6.751772 6.125723 2.312669 5.169080 3.544940 4.236589 1.760729 0.000000 6.559152 5.334939 3.075163 4.951955 5.612563 5.384988 2.824153 4.158980 2.146303 4.842755 4.492022 4.404071 3.278313 2.712991 1.093750 6.226184 7.093036 6.778083 3.527189 3.739041 2.291393 2.549812 1.797761 1.750031 0.000000 4.997502 6.144336 4.740243 2.767697 3.880795 5.012153 4.090287 2.709789 4.892920 2.175967 3.426024 4.081131 4.583903 6.186538 6.373083 1.086682 2.140478 3.357773 5.528822 6.646045 6.644268 6.617752 6.801162 6.946878 6.776289 0.000000 7.467947 8.550423 6.789010 5.115795 3.394678 7.449164 5.805294 4.605897 6.118755 3.402266 3.856954 6.398843 5.250196 8.202133 7.572940 2.156590 1.083690 2.153475 5.851496 8.807579 8.475964 8.592287 8.073189 7.834855 8.149084 2.480407 0.000000 8.922270 9.579926 7.249381 6.233498 2.062218 8.609708 5.977685 5.218447 5.702880 3.801260 3.271966 7.328707 4.437478 8.490751 6.933242 3.365350 2.149295 1.085393 4.575304 9.291714 8.499957 8.823261 7.483318 6.847692 7.654927 4.272286 2.497236 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1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.000000 2.798918 3.582229 2.306589 0.000000 7.777798 8.171650 5.594452 4.987047 0.000000 1.284585 1.304401 2.518396 2.451457 7.301415 0.000000 4.572199 4.190611 1.409078 2.331977 4.216082 3.643172 0.000000 4.134622 4.483147 2.258767 1.389688 3.739278 3.562712 1.436330 0.000000 6.008446 5.438189 2.613802 3.694069 3.733616 5.037384 1.441770 2.516910 0.000000 5.310080 5.893915 3.632602 2.527734 2.475524 4.911676 2.507029 1.433878 2.953854 0.000000 6.560747 6.813994 4.208035 3.774061 1.386494 5.990796 2.832288 2.444148 2.511425 1.440854 0.000000 2.350688 2.356544 1.407111 1.342076 5.886811 1.453005 2.240142 2.156703 3.669011 3.557715 4.556143 0.000000 6.807223 6.582472 3.778339 4.179626 2.421837 5.998517 2.401138 2.803807 1.397633 2.498821 1.443214 4.556682 0.000000 4.355645 2.777695 1.478951 3.726133 6.762454 3.102532 2.588867 3.707462 3.291842 5.026873 5.392648 2.585043 4.653889 0.000000 6.910125 5.873804 3.276948 4.953292 4.936180 5.789033 2.624626 3.937124 1.518598 4.471139 3.883566 4.599413 2.521755 3.269064 0.000000 5.603920 6.651747 4.782097 3.081430 2.868908 5.518202 3.836455 2.530641 4.376442 1.423882 2.467027 4.357107 3.789885 6.237802 5.892453 0.000000 6.989056 8.035662 6.028269 4.474094 2.455863 6.916430 4.930366 3.776137 5.155071 2.426795 2.787568 5.726693 4.230719 7.446561 6.616677 1.400581 0.000000 7.924097 8.663575 6.320191 5.223065 1.352065 7.656057 5.034444 4.203513 4.847429 2.775006 2.338978 6.329940 3.649145 7.622818 6.165912 2.440117 1.429277 0.000000 7.887830 7.557071 4.734519 5.274598 2.577126 7.044482 3.411278 3.897361 2.162494 3.459764 2.159138 5.614072 1.095067 5.431745 2.719256 4.625079 4.804914 3.924645 0.000000 4.050665 2.395430 2.121628 4.050413 7.538993 2.889454 3.371818 4.297510 4.194858 5.667609 6.165792 2.798477 5.520943 1.099078 4.190109 6.777745 8.042180 8.325454 6.324665 0.000000 5.345828 3.856153 2.107114 4.381311 6.593821 4.126335 2.711876 4.045201 2.926552 5.199709 5.284040 3.421386 4.312750 1.096080 2.498169 6.520000 7.610946 7.592990 4.926035 1.790555 0.000000 4.626780 2.732762 2.135006 4.217900 7.294466 3.345250 3.205038 4.271825 3.839613 5.578470 5.940449 3.052302 5.184146 1.101738 3.688910 6.763257 7.972744 8.154500 5.919177 1.777779 1.801940 0.000000 6.971685 5.866923 3.425577 5.261044 5.580792 5.852581 3.030113 4.370129 2.191346 5.014089 4.519130 4.771358 3.222142 3.150105 1.106725 6.419265 7.191153 6.785136 3.417906 3.856458 2.169490 3.764847 0.000000 7.940469 6.957656 4.329886 5.820293 4.830894 6.844933 3.505078 4.670377 2.157364 4.922475 4.034204 5.605935 2.592352 4.360918 1.102060 6.302067 6.820274 6.147084 2.323146 5.278500 3.552631 4.711310 1.775556 0.000000 6.840792 5.525842 3.248576 5.140648 5.676498 5.638798 2.937686 4.300256 2.191317 5.007555 4.576206 4.600462 3.300398 2.958928 1.105284 6.413572 7.225607 6.862697 3.549615 3.965516 2.288167 3.055637 1.787631 1.779401 0.000000 4.948762 6.305836 4.879962 2.804325 3.962950 5.088137 4.213235 2.785179 5.033996 2.180432 3.459187 4.146289 4.674450 6.357354 6.544044 1.094154 2.188507 3.450436 5.591654 6.772822 6.800202 6.854407 7.012714 7.080089 6.975739 0.000000 7.497094 8.761566 6.954369 5.196716 3.424307 7.584585 5.936272 4.697045 6.237309 3.433212 3.880360 6.506292 5.323184 8.400700 7.706845 2.178750 1.094156 2.187962 5.866801 8.945464 8.623714 8.914868 8.269647 7.911981 8.300878 2.549732 0.000000 8.988228 9.759006 7.396530 6.309674 2.079777 8.747634 6.087843 5.298658 5.785426 3.871313 3.317785 7.426267 4.500518 8.673928 7.015841 3.435066 2.194875 1.096437 4.568210 9.390238 8.594619 9.199086 7.639677 6.869809 7.737744 4.365990 2.520612 0.000000 0.7638224 0.2958464 0.2143789 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7417 LenP2D= 24942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.158841195644 -830.524566668037 0.634274527607 -829.154934666495 1.369632001542 -831.309120498224 -2.154185831729 -831.525630896663 -0.216510398438 -831.555739465852 -0.030108569190 -831.560918250568 -0.005178784715 -831.571688900717 -0.010770650149 -831.572711976797 -0.001023076080 -831.572780954765 -0.000068977968 -831.572803647655 -0.000022692890 -831.572808995579 -0.000005347924 -831.572811595192 -0.000002599613 -831.572825257378 -0.000013662186 -831.572824899618 0.000000357760 -831.572825586379 -0.000000686761 -831.572825509217 0.000000077162 -831.572825711506 -0.000000202289 -831.572825726009 -0.000000014503 -831.572825726421 -0.000000000412 -831.572825726496 -0.000000000075 -831.572825726509 -0.000000000013 -831.572825727 22 8.293548240507e+02 -4.472554727706e+03 1.544912881848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40332387e-01 1.75154238e+00 9.48679844e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006845060 -0.033029156 0.016745315 -0.028727161 0.035264492 -0.024289875 -0.027736582 0.024895036 0.002919602 0.023489105 -0.036264347 0.001029187 0.034623354 -0.000686601 -0.000049297 -0.012129757 -0.016351125 0.006550490 -0.010186998 0.002257644 0.000272266 0.012197322 -0.012275517 -0.000800635 0.031421122 0.021037544 -0.000223636 -0.013488928 -0.032267925 -0.001335195 -0.006482794 -0.015048300 0.000226858 0.016610851 0.002224584 -0.000079554 -0.020154040 0.034539890 0.000832105 -0.007383702 0.009933344 0.006034720 0.002583507 0.008835851 -0.003364505 -0.002197205 -0.015044801 -0.000422717 -0.009634468 -0.019722495 -0.000383224 0.021270217 0.029687359 0.000564140 0.002609100 0.001484911 -0.000473981 -0.006509822 -0.004088338 -0.004170262 0.004651749 0.006502857 -0.000200223 -0.007442165 0.005787113 -0.003323771 -0.006037429 0.004932572 0.004894624 0.004384449 0.001231458 0.000597081 -0.006967522 0.003507545 -0.001377185 -0.007079818 -0.001152356 0.000023956 0.003637158 -0.005662556 -0.000129310 0.007835397 -0.000528683 -0.000066974 0.036264347 0.014277047 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -831.598248823794 -831.598287944910 -0.000039121116 -831.598320299351 -0.000032354440 -831.598313227460 0.000007071891 -831.598320643456 -0.000007415996 -831.598320874300 -0.000000230844 -831.598320967519 -0.000000093219 -831.598320971821 -0.000000004301 -831.598320972211 -0.000000000391 -831.598320972224 -0.000000000012 -831.598320972260 -0.000000000036 -831.598320972 11 8.278784285638e+02 -4.421292038066e+03 1.520339640246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806519 -18.804111 -14.221720 -14.105995 -14.031509 -14.011385 -10.030356 -9.983084 -9.963833 -9.962381 -9.960000 -9.956472 -9.949171 -9.942796 -9.934061 -9.928924 -9.928772 -9.923715 -1.117093 -0.982478 -0.959652 -0.879594 -0.861910 -0.801121 -0.755127 -0.744096 -0.719299 -0.700838 -0.660899 -0.652417 -0.605601 -0.578562 -0.563709 -0.543766 -0.515799 -0.500455 -0.487038 -0.478697 -0.465302 -0.451885 -0.445019 -0.440985 -0.430693 -0.417872 -0.405208 -0.397852 -0.392573 -0.390932 -0.378220 -0.369466 -0.360981 -0.351089 -0.334911 -0.306227 -0.299284 -0.276304 -0.272098 -0.263292 -0.260203 -0.241723 -0.233527 -0.223471 -0.216676 -0.145549 -0.095251 -0.065445 -0.042306 -0.008578 0.024137 0.040213 0.052228 0.063725 0.078861 0.094602 0.099277 0.104168 0.114371 0.115730 0.125013 0.128008 0.132199 0.143425 0.147276 0.153925 0.168821 0.181812 0.187222 0.190756 0.192487 0.204257 0.212958 0.215053 0.231518 0.241015 0.247268 0.250754 0.255039 0.268885 0.275242 0.281855 0.288599 0.298743 0.304193 0.307100 0.311766 0.320760 0.325213 0.334038 0.342430 0.350084 0.358159 0.363147 0.371134 0.372158 0.391322 0.396128 0.406905 0.416984 0.422104 0.431528 0.435792 0.436911 0.456880 0.464446 0.489958 0.499499 0.503418 0.536982 0.537728 0.546248 0.553268 0.559290 0.572246 0.581252 0.587732 0.606328 0.614878 0.638068 0.645189 0.650193 0.659562 0.677195 0.693141 0.706497 0.733413 0.748195 0.761576 0.798609 0.805644 0.827184 0.832540 0.847617 0.863312 0.885349 0.907995 0.922004 0.932488 0.951217 0.960376 0.981840 1.019608 1.031867 1.050617 1.067329 1.086368 1.117110 1.128660 1.134735 1.152453 1.166847 1.189944 1.226652 1.237805 1.302547 1.332748 1.345774 1.411332 1.434555 1.478025 1.513299 1.571564 1.736476 22.267251 22.427386 22.456156 22.521389 22.538810 22.574704 22.600719 22.612914 22.657526 22.696041 22.722985 22.781716 31.312176 31.465980 31.531108 31.539693 41.447513 41.543516 29.116675 29.116966 22.047072 22.045735 22.045796 22.046033 15.954153 15.953217 15.951205 15.956617 15.953401 15.955827 15.955542 15.952129 15.954259 15.953421 15.955093 15.955669 2.474492 1.836606 2.787993 1.807810 2.065964 1.652260 1.720465 1.924721 1.609706 1.674454 1.864013 1.536901 1.666771 1.641977 1.780761 1.749670 1.599760 2.112983 1.526689 1.543179 1.520906 1.865562 1.440069 1.829421 1.832568 1.326836 0.976770 1.308801 1.066038 1.357102 1.387609 1.160817 1.279904 1.426731 1.561709 1.213779 1.386325 1.394305 2.443601 2.335916 2.072388 2.434960 1.513796 1.465204 1.892107 2.527409 1.633454 1.635743 1.862161 1.962392 1.763762 2.253255 1.534569 2.634866 1.385036 1.536121 1.331120 1.349022 1.925774 1.469133 1.379982 1.416393 1.437637 1.660052 1.892850 1.426043 1.447858 1.590977 1.555094 1.460008 1.424642 1.677405 1.591783 2.194374 1.875221 1.527385 1.467904 1.438368 1.462009 1.935055 1.824116 1.582645 1.388223 2.284950 2.174076 1.510408 1.742689 1.394984 1.882940 2.175050 1.629714 1.977100 2.114459 1.634465 2.102698 1.542082 2.041849 2.101878 1.789929 1.993472 2.321822 1.617392 1.652964 3.083897 1.695092 2.749668 2.240858 2.592286 2.618949 2.441808 1.967091 2.732752 2.235006 2.153431 1.877764 2.533697 2.130470 2.449121 3.182783 2.474360 2.137262 2.525699 2.129469 2.388843 2.455620 2.290500 2.308236 2.204544 2.267725 2.403204 2.346696 2.611162 2.561400 2.452916 2.873829 2.877021 2.630422 2.670040 2.719171 2.758343 2.734507 2.888189 2.819606 2.618959 2.794623 2.731058 2.799983 2.671975 2.938864 2.619904 3.026111 2.767901 2.739872 2.989994 2.705277 3.643999 3.013818 3.005836 2.964675 3.817774 4.158123 4.199803 4.818617 5.337227 57.412412 57.407324 57.404762 57.392768 57.405916 57.406257 57.408464 57.400322 57.395498 57.396960 57.394236 57.383420 80.068230 80.070355 80.068303 80.068275 105.851212 105.838741 8.278784285638D+02 PT3743.500S Sun Jul 2 08:48:55 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.161902 -0.203969 -0.164586 0.043557 0.000630 0.065786 0.100905 -0.177317 0.490321 0.384790 -0.062072 0.076273 -0.562157 -0.649872 -0.854978 -0.334155 -0.180737 -0.386517 0.268650 0.267126 0.254121 0.259566 0.238881 0.258670 0.242890 0.291205 0.243626 0.251265 0.00000 -14.01139 -10.03036 -9.98308 -9.96383 -9.96238 -9.96000 -9.95647 -9.94917 -9.94280 -9.93406 -9.92892 -9.92877 -9.92371 -1.11709 -0.98248 -0.95965 -0.87959 -0.86191 -0.80112 -0.75513 -0.74410 -0.71930 -0.70084 -0.66090 -0.65242 -0.60560 -0.57856 -0.56371 -0.54377 -0.51580 -0.50046 -0.48704 -0.47870 -0.46530 -0.45189 -0.44502 -0.44098 -0.43069 -0.41787 -0.40521 -0.39785 -0.39257 -0.39093 -0.37822 -0.36947 -0.36098 -0.35109 -0.33491 -0.30623 -0.29928 -0.27630 -0.27210 -0.26329 -0.26020 -0.24172 -0.23353 -0.22347 -0.21668 -0.14555 -0.09525 -0.06545 -0.04231 -0.00858 0.02414 0.04021 0.05223 0.06372 0.07886 0.09460 0.09928 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|28 H 1S|2S 1.13279 0.85877 0.99645 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0.09262 0.30200 0.23215 1.17422 0.81434 0.73673 0.72159 0.87752 0.84437 0.97628 0.12224 0.13203 0.23002 1.17418 0.81430 0.72164 0.74261 0.94352 0.86774 0.92516 0.28547 0.15530 0.21727 1.17439 0.81401 0.75793 0.54613 0.94132 0.93980 0.72632 0.07023 0.14340 0.21298 1.17440 0.81413 0.75624 0.51747 0.92289 0.93653 0.75128 -0.04759 0.10408 0.24631 1.17444 0.81415 0.77086 0.50462 0.96066 0.87345 0.74227 0.16604 0.14050 0.22138 0.51104 0.22398 0.50680 0.22601 0.51547 0.23390 0.50809 0.22597 0.50818 0.25697 0.51079 0.23437 0.50877 0.25068 0.51094 0.20132 0.51293 0.25229 0.51600 0.23924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.165940 -0.223812 -0.199927 0.017008 -0.018406 0.071155 0.127015 -0.168873 0.508475 0.414904 -0.091439 0.090165 -0.559407 -0.629364 -0.847188 -0.326505 -0.175740 -0.368386 0.264979 0.267189 0.250630 0.265941 0.234849 0.254844 0.240551 0.287741 0.234778 0.244763 0.00000 7.39852645e-01 1.77989546e+00 1.45873693e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8805 4.5240 0.3708 4.9133 -118.1808 -95.0391 -104.5994 -23.2992 -2.2395 1.0652 -12.2410 10.9007 1.3403 -23.2992 -2.2395 1.0652 94.7585 23.5076 0.9278 32.6960 2.8732 9.7780 -13.0712 -4.4204 -1.0075 -1.9813 -4640.9052 -1732.6566 -125.0580 -308.1271 -67.7765 -67.5257 -3.3508 -10.1847 -13.4931 -1002.2827 -744.9706 -335.9611 1.5714 0.4805 23.0739 0 -831.598321 6.731E-9 2.688E-5 -9.1008904,8.1043876,0.9965027,-17.3223773,-1.664985,0.7919666 C01 [X(C12H10N4O2)] 0.7398526 1.7798955 0.1458737 @ 0.000005480 -0.000083801 0.000005535 -0.000017678 -0.000008477 0.000013633 -0.000014241 0.000007246 0.000057425 0.000088651 -0.000005276 0.000000032 -0.000061481 0.000028670 0.000000550 -0.000005010 0.000065050 -0.000007800 -0.000006595 0.000070813 -0.000035067 -0.000029813 -0.000076197 -0.000007470 0.000001864 -0.000008320 0.000011486 -0.000034652 -0.000054798 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AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000125543 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9656.inp" -scrdir="/scratch/" chk=000125543-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 000125543 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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| 0.000098 0.000029 0.043988 0.008695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083494e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.4756751825 200 472 200 63 63 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.290772 0.000000 3.643749 2.842567 0.000000 2.798917 3.582229 2.306589 0.000000 7.777798 8.171650 5.594453 4.987048 0.000000 1.284584 1.304400 2.518396 2.451457 7.301415 0.000000 4.572199 4.190612 1.409079 2.331977 4.216082 3.643172 0.000000 4.134622 4.483147 2.258768 1.389689 3.739278 3.562712 1.436330 0.000000 6.008446 5.438188 2.613802 3.694069 3.733616 5.037384 1.441770 2.516911 0.000000 5.310079 5.893914 3.632602 2.527734 2.475525 4.911676 2.507028 1.433877 2.953855 0.000000 6.560746 6.813993 4.208034 3.774061 1.386495 5.990796 2.832287 2.444147 2.511425 1.440854 0.000000 2.350688 2.356544 1.407112 1.342075 5.886811 1.453005 2.240142 2.156703 3.669011 3.557714 4.556143 0.000000 6.807222 6.582471 3.778339 4.179626 2.421838 5.998517 2.401137 2.803807 1.397633 2.498821 1.443214 4.556681 0.000000 4.355644 2.777695 1.478950 3.726133 6.762454 3.102532 2.588868 3.707462 3.291843 5.026873 5.392648 2.585043 4.653889 0.000000 6.910125 5.873804 3.276948 4.953292 4.936181 5.789033 2.624627 3.937124 1.518599 4.471140 3.883567 4.599413 2.521755 3.269064 0.000000 5.603919 6.651746 4.782097 3.081430 2.868908 5.518202 3.836454 2.530640 4.376441 1.423881 2.467027 4.357106 3.789885 6.237801 5.892454 0.000000 6.989056 8.035662 6.028270 4.474094 2.455863 6.916431 4.930366 3.776137 5.155071 2.426795 2.787567 5.726692 4.230720 7.446561 6.616677 1.400582 0.000000 7.924097 8.663575 6.320191 5.223066 1.352065 7.656057 5.034444 4.203513 4.847429 2.775007 2.338979 6.329940 3.649145 7.622819 6.165913 2.440118 1.429277 0.000000 7.887829 7.557070 4.734519 5.274598 2.577126 7.044482 3.411277 3.897361 2.162494 3.459764 2.159138 5.614072 1.095067 5.431744 2.719256 4.625079 4.804915 3.924646 0.000000 4.050665 2.395430 2.121628 4.050413 7.538993 2.889454 3.371818 4.297511 4.194858 5.667609 6.165792 2.798478 5.520943 1.099078 4.190108 6.777745 8.042181 8.325455 6.324665 0.000000 5.345827 3.856153 2.107113 4.381310 6.593821 4.126334 2.711877 4.045201 2.926552 5.199709 5.284040 3.421386 4.312750 1.096080 2.498169 6.520000 7.610946 7.592990 4.926035 1.790554 0.000000 4.626780 2.732763 2.135006 4.217900 7.294466 3.345250 3.205039 4.271826 3.839613 5.578470 5.940449 3.052303 5.184146 1.101738 3.688909 6.763257 7.972745 8.154500 5.919176 1.777779 1.801939 0.000000 6.971684 5.866923 3.425577 5.261043 5.580792 5.852581 3.030112 4.370129 2.191346 5.014089 4.519129 4.771358 3.222141 3.150106 1.106724 6.419264 7.191152 6.785135 3.417905 3.856458 2.169490 3.764847 0.000000 7.940469 6.957657 4.329886 5.820293 4.830894 6.844933 3.505078 4.670377 2.157364 4.922475 4.034204 5.605935 2.592352 4.360918 1.102060 6.302067 6.820274 6.147085 2.323145 5.278501 3.552631 4.711311 1.775556 0.000000 6.840791 5.525842 3.248575 5.140648 5.676498 5.638798 2.937687 4.300256 2.191317 5.007555 4.576206 4.600462 3.300398 2.958928 1.105283 6.413571 7.225607 6.862698 3.549615 3.965516 2.288167 3.055637 1.787630 1.779401 0.000000 4.948762 6.305835 4.879962 2.804325 3.962950 5.088138 4.213235 2.785179 5.033996 2.180432 3.459187 4.146288 4.674450 6.357354 6.544045 1.094154 2.188507 3.450437 5.591654 6.772823 6.800202 6.854407 7.012714 7.080089 6.975739 0.000000 7.497094 8.761566 6.954369 5.196716 3.424306 7.584585 5.936271 4.697045 6.237309 3.433212 3.880360 6.506292 5.323184 8.400700 7.706845 2.178750 1.094155 2.187962 5.866801 8.945464 8.623714 8.914868 8.269646 7.911981 8.300877 2.549731 0.000000 8.988228 9.759006 7.396530 6.309675 2.079776 8.747634 6.087842 5.298658 5.785426 3.871313 3.317785 7.426266 4.500518 8.673928 7.015842 3.435066 2.194875 1.096437 4.568210 9.390238 8.594619 9.199086 7.639676 6.869808 7.737743 4.365991 2.520613 0.000000 C12H10N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:15,14,17,16,18,13,9,10,11,8,7,12,5,4,3,6,1,2/E:(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:28O1O1NN2N2NC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHH/rB:;;;;s1s2;s3;s4s7;s7;s8;s5s10;s3s4s6;s9s11;s3;s9;s10;s16;s5s17;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7638224 0.2958464 0.2143789 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= 8256 NPrTT= 43186 LenC2= 7417 LenP2D= 24942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 2.26D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -831.183548485406 -830.436773632903 0.746774852503 -829.047773079529 1.389000553374 -831.205509141930 -2.157736062401 -831.387109462858 -0.181600320927 -831.460331596114 -0.073222133256 -831.569077720851 -0.108746124738 -831.596115580385 -0.027037859534 -831.597160177318 -0.001044596933 -831.598203659147 -0.001043481829 -831.598242406237 -0.000038747090 -831.598261199111 -0.000018792874 -831.598271165883 -0.000009966772 -831.598274735365 -0.000003569482 -831.598333873250 -0.000059137885 -831.598334073738 -0.000000200488 -831.598334074103 -0.000000000365 -831.598334101693 -0.000000027590 -831.598334221147 -0.000000119454 -831.598334226602 -0.000000005455 -831.598334226914 -0.000000000312 -831.598334226937 -0.000000000024 -831.598334226955 -0.000000000017 -831.598334227 23 8.278784024919e+02 -4.421292096198e+03 1.520339684297e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083702. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 1.36D+03 2.82D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 5.68D+02 6.93D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 2.64D+00 1.34D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.62D-03 3.82D-03. 72 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 4.39D-07 6.33D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 4.28D-11 7.08D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 7.70D-15 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.071 -6.463 197.252 1.217 -2.644 71.777 686.180 1.325 476.093 9.634 -19.683 118.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710.600S Sun Jul 2 08:56:31 2017 -18.80652 -18.80411 -14.22172 -14.10599 -14.03151 -14.01139 -10.03036 -9.98309 -9.96383 -9.96238 -9.96000 -9.95647 -9.94917 -9.94279 -9.93406 -9.92892 -9.92877 -9.92371 -1.11709 -0.98248 -0.95965 -0.87960 -0.86191 -0.80112 -0.75513 -0.74410 -0.71930 -0.70084 -0.66090 -0.65242 -0.60560 -0.57856 -0.56371 -0.54377 -0.51580 -0.50046 -0.48704 -0.47870 -0.46530 -0.45188 -0.44502 -0.44098 -0.43069 -0.41787 -0.40521 -0.39785 -0.39257 -0.39093 -0.37822 -0.36947 -0.36098 -0.35109 -0.33491 -0.30623 -0.29928 -0.27630 -0.27210 -0.26329 -0.26020 -0.24172 -0.23353 -0.22347 -0.21668 -0.14555 -0.09525 -0.06544 -0.04230 -0.00858 0.02414 0.04021 0.05223 0.06373 0.07886 0.09460 0.09928 0.10417 0.11437 0.11573 0.12501 0.12801 0.13220 0.14342 0.14728 0.15392 0.16882 0.18181 0.18722 0.19076 0.19248 0.20427 0.21296 0.21505 0.23152 0.24101 0.24727 0.25077 0.25504 0.26889 0.27524 0.28186 0.28860 0.29874 0.30420 0.30711 0.31176 0.32076 0.32521 0.33404 0.34243 0.35008 0.35816 0.36315 0.37113 0.37216 0.39133 0.39613 0.40690 0.41698 0.42210 0.43152 0.43579 0.43691 0.45688 0.46444 0.48996 0.49950 0.50342 0.53698 0.53772 0.54625 0.55327 0.55929 0.57224 0.58125 0.58773 0.60632 0.61488 0.63807 0.64519 0.65018 0.65956 0.67719 0.69314 0.70649 0.73340 0.74819 0.76157 0.79861 0.80564 0.82718 0.83254 0.84761 0.86331 0.88535 0.90799 0.92201 0.93250 0.95122 0.96038 0.98184 1.01961 1.03187 1.05062 1.06733 1.08637 1.11711 1.12867 1.13474 1.15246 1.16685 1.18995 1.22665 1.23780 1.30254 1.33275 1.34577 1.41133 1.43455 1.47803 1.51329 1.57156 1.73648 22.26725 22.42739 22.45615 22.52139 22.53881 22.57470 22.60072 22.61291 22.65753 22.69604 22.72299 22.78172 31.31218 31.46598 31.53111 31.53969 41.44751 41.54352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N N C C C C C C C C C C C C H H H H H H H H H H -0.165936 -0.223809 -0.199936 0.017010 -0.018427 0.071130 0.127007 -0.168870 0.508522 0.414876 -0.091380 0.090210 -0.559470 -0.629360 -0.847193 -0.326515 -0.175752 -0.368382 0.264989 0.267190 0.250628 0.265938 0.234852 0.254843 0.240550 0.287740 0.234781 0.244763 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.165936 -0.223809 -0.199936 0.017010 -0.018427 0.071130 0.127007 -0.168870 0.508522 0.414876 -0.091380 0.090210 -0.294481 0.154396 -0.116947 -0.038774 0.059029 -0.123620 0.00000 7.06443142e-01 1.79559987e+00 1.15628494e-01 2.97070536e+02 -6.46345780e+00 1.97251912e+02 1.21663315e+00 -2.64425828e+00 7.17771965e+01 -5.7756 -2.3745 -0.0005 -0.0003 0.0003 6.2962 33.8107 62.6768 76.1726 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6975 62.6693 76.1710 108.0020 116.6975 144.2219 183.5009 240.6778 252.9954 260.4904 289.8960 303.6704 317.7025 341.8470 356.3437 426.8376 435.8294 463.8445 498.7479 543.4001 566.9654 589.7261 617.3448 631.5553 653.2009 689.6521 698.3600 718.8598 744.0742 796.4703 796.8758 843.2525 883.3246 907.8014 929.1553 950.5605 997.5610 1011.3618 1027.9724 1049.1492 1068.4323 1085.2151 1117.7926 1123.3881 1149.4570 1173.1441 1209.5678 1238.5836 1285.9726 1300.6617 1325.2985 1338.3270 1358.9603 1362.6637 1392.3623 1401.6468 1406.4696 1423.7092 1448.8932 1459.5451 1471.5881 1475.2995 1484.8432 1492.7070 1524.9933 1554.8692 1574.4958 1623.3464 2977.3479 3031.8835 3056.6703 3093.1766 3124.1572 3128.9262 3154.0803 3154.7903 3168.8159 3174.8180 5.2669 2.9093 6.1927 3.8991 1.3699 6.1314 5.3626 1.9897 4.3867 1.6072 4.4196 4.1356 5.0193 5.6969 3.6414 6.8721 6.0738 4.1872 5.5336 4.6743 3.3689 8.3235 7.9685 6.2002 6.6373 6.0947 9.3933 8.8891 6.2656 2.1491 2.9093 2.9157 4.3779 1.5111 6.6016 1.4293 1.3709 1.6613 2.6699 1.5335 2.7157 2.5281 2.8708 1.5596 1.8252 2.2271 3.4053 2.0684 4.0472 2.9948 3.5838 5.2429 6.7621 10.1180 3.4124 2.0186 1.5026 2.5716 2.1027 1.1513 1.1161 1.7650 1.0957 1.1653 5.5598 6.6905 6.2256 7.8304 1.0392 1.0371 1.0970 1.0975 1.0999 1.0896 1.0917 1.0904 1.0999 1.1000 0.0035 0.0067 0.0212 0.0268 0.0110 0.0751 0.1064 0.0679 0.1654 0.0643 0.2188 0.2247 0.2985 0.3922 0.2724 0.7377 0.6797 0.5308 0.8110 0.8132 0.6380 1.7055 1.7893 1.4571 1.6685 1.7079 2.6992 2.7064 2.0438 0.8033 1.0885 1.2215 2.0126 0.7337 3.3580 0.7609 0.8038 1.0012 1.6623 0.9945 1.8265 1.7542 2.1134 1.1597 1.4209 1.8059 2.9354 1.8695 3.9434 2.9850 3.7087 5.5328 7.3578 11.0694 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