Gaussian 09 GINC-KIMIK2132 CBGUSER 000062897 EM64L-G09RevD.01 2-Jun-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 112.0883 0 1 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7928.inp" -scrdir="/scratch/" chk=000062897.chk nprocshared=8 mem=31GB #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 000062897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 3 7 6 9 4 6 5 8 10 11 12 13 9 14 15 16 17 1.3479 1.3478 1.3478 1.3477 1.4515 1.3775 1.5197 1.361 1.0948 1.0955 1.0957 1.0833 1.3777 1.0829 1.0854 1.0854 1.083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 4 3 3 5 4 4 4 10 10 11 2 2 3 1 1 9 4 4 15 2 2 7 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 9 4 6 6 5 8 8 10 11 12 11 12 12 3 13 13 9 14 14 15 16 16 7 17 17 116.0647 116.0714 116.9207 121.9699 121.1095 119.1186 122.5539 118.3232 110.8168 110.5507 111.8766 109.0031 107.4084 107.0383 121.9633 114.4166 123.6182 121.9617 116.1133 121.925 121.1984 122.0072 116.7923 121.9691 116.1175 121.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 3 3 9 9 6 6 1 1 6 6 1 1 4 4 3 3 3 8 8 8 3 3 5 5 1 1 14 14 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 7 3 3 7 7 6 6 9 9 4 4 4 4 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 9 4 6 9 14 3 13 7 17 5 8 5 8 2 13 2 13 10 11 12 10 11 12 15 16 15 16 2 17 2 17 -179.9858 -0.008 0.0145 -179.9905 0.0137 -179.4908 -0.0072 179.9875 150.7423 -30.0237 -29.2357 149.9983 -0.0064 179.4519 179.9705 -0.5712 70.9534 -50.0153 -169.2072 -108.3132 130.7182 11.5263 -179.5616 -0.0937 -0.3218 179.1461 -0.0072 179.9984 179.998 0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2411 LenP2D= 9003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.46D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00701 0.01377 0.01754 0.02277 0.02383 0.02384 0.02387 0.02401 0.02579 0.02629 0.03361 0.06980 0.07046 0.14449 0.15990 0.15997 0.16000 0.16022 0.16059 0.16127 0.16250 0.22211 0.23317 0.23544 0.24977 0.25076 0.27993 0.30214 0.34114 0.34215 0.34333 0.35355 0.35417 0.35622 0.35640 0.35962 0.38356 0.45232 0.51424 0.51794 0.53353 0.53972 0.55257 0.59132 RFO step: Lambda=-1.66381024D-07. 1 2 3 0.00150465 0.00000162 0.00000000 0.00000115 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.60805 2.56613 2.58091 2.57927 2.81631 2.69679 2.87172 2.57715 2.09196 2.09194 2.08314 2.06657 2.67949 2.07052 2.07005 2.06806 2.06848 2.05025 2.03246 2.06627 2.08617 2.13075 2.06051 2.09527 2.12741 1.94866 1.94938 1.92836 1.87187 1.88143 1.88105 2.14676 2.01902 2.11741 2.13347 2.03658 2.11313 2.11660 2.10018 2.06640 2.11726 2.04152 2.12441 -3.13995 0.00178 0.00083 -3.14088 0.00144 -3.13979 0.00124 -3.13985 -3.13861 0.00338 0.00284 -3.13836 -0.00305 3.13816 3.13869 -0.00328 1.04542 -1.05043 3.13909 -2.09657 2.09076 -0.00290 3.14054 -0.00077 -0.00064 3.14123 -0.00247 3.13860 3.13924 -0.00288 0.00012 0.00002 0.00005 0.00003 0.00001 0.00009 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00006 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00003 0.00006 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00003 0.00004 0.00001 0.00002 0.00001 0.00022 0.00017 0.00006 -0.00027 -0.00006 0.00010 -0.00005 -0.00005 0.00006 0.00003 0.00003 0.00000 0.00000 0.00006 0.00000 0.00003 -0.00002 0.00003 -0.00001 0.00009 -0.00008 0.00000 0.00015 -0.00016 0.00027 -0.00036 -0.00013 0.00001 0.00006 0.00017 -0.00007 -0.00001 0.00008 -0.00005 -0.00008 0.00013 0.00003 0.00032 -0.00035 0.00002 -0.00002 0.00000 -0.00035 -0.00057 0.00007 -0.00017 -0.00022 -0.00030 -0.00030 0.00010 -0.00210 -0.00205 -0.00187 -0.00182 0.00067 0.00076 0.00045 0.00053 0.00091 0.00096 0.00108 0.00086 0.00091 0.00103 0.00040 0.00047 0.00045 0.00053 0.00039 -0.00003 0.00064 0.00021 0.00020 -0.00010 0.00001 -0.00004 0.00015 0.00018 0.00011 0.00004 0.00001 -0.00001 -0.00006 -0.00006 0.00007 0.00000 0.00004 0.00000 0.00001 -0.00009 -0.00023 0.00002 -0.00013 0.00011 0.00014 -0.00003 -0.00012 0.00018 -0.00013 -0.00007 0.00000 -0.00006 0.00008 0.00023 -0.00019 -0.00003 0.00012 -0.00016 0.00005 0.00013 0.00004 -0.00018 0.00012 -0.00007 -0.00005 -0.00030 -0.00046 -0.00058 0.00026 -0.00060 -0.00119 -0.00047 -0.00152 0.00010 -0.00001 0.00027 0.00015 0.00110 0.00173 0.00093 0.00156 -0.00048 -0.00051 -0.00049 -0.00036 -0.00040 -0.00037 0.00025 -0.00010 0.00012 -0.00022 0.00109 0.00220 0.00022 0.00133 0.00021 0.00012 0.00018 0.00001 -0.00012 0.00012 0.00021 -0.00001 -0.00004 0.00006 -0.00003 -0.00002 0.00007 0.00000 0.00010 -0.00001 0.00003 -0.00012 -0.00020 0.00000 -0.00004 0.00003 0.00015 0.00013 -0.00028 0.00045 -0.00050 -0.00020 0.00001 0.00000 0.00025 0.00016 -0.00020 0.00005 0.00007 -0.00024 0.00017 0.00016 0.00037 -0.00053 0.00014 -0.00009 -0.00005 -0.00065 -0.00103 -0.00051 0.00009 -0.00081 -0.00150 -0.00077 -0.00141 -0.00200 -0.00206 -0.00160 -0.00167 0.00177 0.00249 0.00137 0.00209 0.00043 0.00045 0.00059 0.00049 0.00051 0.00066 0.00065 0.00037 0.00058 0.00030 0.00148 0.00216 0.00086 0.00154 2.60825 2.56624 2.58108 2.57928 2.81619 2.69691 2.87193 2.57713 2.09191 2.09199 2.08311 2.06654 2.67956 2.07051 2.07016 2.06806 2.06852 2.05014 2.03226 2.06627 2.08613 2.13078 2.06066 2.09539 2.12714 1.94911 1.94889 1.92816 1.87188 1.88144 1.88130 2.14691 2.01882 2.11746 2.13354 2.03634 2.11330 2.11676 2.10055 2.06587 2.11740 2.04143 2.12436 -3.14060 0.00075 0.00032 -3.14079 0.00063 -3.14129 0.00047 -3.14126 -3.14061 0.00131 0.00123 -3.14003 -0.00128 3.14065 3.14006 -0.00119 1.04585 -1.04999 3.13968 -2.09608 2.09127 -0.00224 3.14119 -0.00040 -0.00007 3.14154 -0.00098 3.14076 3.14010 -0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000028 0.006099 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.996956e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 3 7 6 9 4 6 5 8 10 11 12 13 9 14 15 16 17 1.3801 1.3579 1.3658 1.3649 1.4903 1.4271 1.5197 1.3638 1.107 1.107 1.1024 1.0936 1.4179 1.0957 1.0954 1.0944 1.0946 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 6 1 1 4 3 3 5 4 4 4 10 10 11 2 2 3 1 1 9 4 4 15 2 2 7 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 7 9 4 6 6 5 8 8 10 11 12 11 12 12 3 13 13 9 14 14 15 16 16 7 17 17 117.4707 116.4513 118.3883 119.5286 122.083 118.0584 120.0499 121.8917 111.6501 111.6914 110.4866 107.2503 107.7981 107.7761 123.0 115.6812 121.3188 122.2389 116.6875 121.0735 121.2723 120.3317 118.396 121.3101 116.9703 121.7196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 3 3 9 9 6 6 1 1 6 6 1 1 4 4 3 3 3 8 8 8 3 3 5 5 1 1 14 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 7 7 7 3 3 7 7 6 6 9 9 4 4 4 4 6 6 6 6 5 5 5 5 5 5 8 8 8 8 9 9 9 4 6 9 14 3 13 7 17 5 8 5 8 2 13 2 13 10 11 12 10 11 12 15 16 15 16 2 17 2 -179.9061 0.102 0.0474 -179.959 0.0827 -179.8966 0.0708 -179.9001 -179.8292 0.1934 0.1625 -179.8149 -0.1748 179.8034 179.8336 -0.1882 59.8981 -60.1854 179.8566 -120.1249 119.7916 -0.1664 179.9397 -0.044 -0.0368 179.9794 -0.1413 179.8283 179.8654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.804692 0.000000 1.347880 2.383252 0.000000 2.386457 3.710130 1.451488 0.000000 3.719956 4.299672 2.561851 1.519696 0.000000 2.383395 1.347803 1.377532 2.463852 2.974351 0.000000 1.347802 2.383343 2.286874 3.608377 4.807230 2.669783 0.000000 2.860079 4.810822 2.466834 1.361036 2.474781 3.665377 4.185636 0.000000 2.383369 1.347674 2.669653 4.121141 5.039069 2.286783 1.377687 4.986927 0.000000 4.241083 4.238484 2.940562 2.165782 1.094803 2.938751 5.190934 3.127081 5.189804 0.000000 3.880462 4.203767 2.793495 2.162969 1.095502 3.014585 4.824258 3.254780 4.955432 1.783196 0.000000 4.494629 5.379985 3.480546 2.179645 1.095680 4.050727 5.689340 2.589577 6.054907 1.765467 1.761833 0.000000 3.380201 2.048735 2.173402 2.748479 2.718125 1.083333 3.752326 4.022107 3.244806 2.340316 2.763354 3.790020 0.000000 2.067395 3.368939 3.256782 4.452294 5.733618 3.752614 1.082917 4.808738 2.156064 6.194237 5.746420 6.541272 4.835238 0.000000 3.927478 5.780152 3.456004 2.135668 2.675804 4.558234 5.261960 1.085430 6.043337 3.316222 3.528365 2.329323 4.739814 5.865851 0.000000 2.638866 4.964813 2.734193 2.143914 3.487155 4.020236 3.883421 1.085365 4.875249 4.083543 4.192494 3.673208 4.581328 4.311688 1.848848 0.000000 3.369002 2.067398 3.752570 5.204052 6.087404 3.256782 2.156017 6.048518 1.083002 6.192659 5.947471 7.117054 4.108248 2.522857 7.112410 5.873637 0.000000 3.7169516 1.2661456 0.9799349 -9.94558 -9.92003 -9.89600 -9.89442 -0.92712 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15977 0.83024 0.89513 0.73909 1.00849 1.10207 0.81724 -0.01838 0.19681 0.26183 1.15979 0.83028 0.89580 0.73840 1.00673 1.11436 0.79980 -0.02688 0.18344 0.27147 1.17432 0.81390 0.77539 0.35423 0.94806 0.89547 0.77783 -0.08200 0.04650 0.21811 1.17441 0.81399 0.76294 0.33920 0.89879 0.90629 0.78016 -0.13616 -0.11632 0.16991 1.17418 0.81429 0.72472 0.73379 0.91955 0.89772 0.92330 0.22204 0.17436 0.21583 1.17432 0.81407 0.76860 0.47351 0.88611 0.97189 0.77166 0.12059 0.20278 0.20843 1.17437 0.81416 0.77590 0.44288 0.88710 0.97036 0.76089 0.09231 0.17928 0.21277 1.17443 0.81414 0.75711 0.62089 0.94162 0.91669 0.75654 0.24416 0.17635 0.26155 1.17436 0.81421 0.77381 0.44015 0.97133 0.88333 0.76743 0.14965 0.09852 0.20962 0.51323 0.26275 0.51214 0.25429 0.51304 0.25048 0.52080 0.21952 0.52004 0.22945 0.51846 0.26080 0.51414 0.23547 0.51967 0.22757 -0.6883 -0.0053 0.0702 0.6919 -46.7007 -54.9953 -54.9298 -7.1227 1.1250 1.4304 5.5079 -2.7866 -2.7212 -7.1227 1.1250 1.4304 11.5810 -5.9320 1.1223 -2.3648 -16.9133 2.9118 5.2157 0.3245 -2.6922 -1.7017 -1009.9842 -405.9241 -88.5039 -11.9478 5.7995 -12.4127 -3.5903 -3.1281 -2.7151 -263.6146 -216.9165 -83.3281 3.5548 10.8951 1.3388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.851667 0.000000 1.380119 2.454565 0.000000 2.466094 3.817798 1.490326 0.000000 3.836149 4.330097 2.580888 1.519650 0.000000 2.425425 1.365756 1.427078 2.552827 2.966053 0.000000 1.357935 2.425880 2.340460 3.701574 4.921262 2.710127 0.000000 2.829611 4.927232 2.473146 1.363766 2.521708 3.781831 4.187185 0.000000 2.430798 1.364891 2.751088 4.241390 5.129480 2.321402 1.417927 5.068205 0.000000 4.184583 4.223835 2.888428 2.185436 1.107015 2.937330 5.126009 3.257333 5.150845 0.000000 4.188218 4.225451 2.891095 2.185945 1.107006 2.939640 5.129446 3.255941 5.152970 1.782629 0.000000 4.630571 5.421552 3.507966 2.167282 1.102352 4.055879 5.823971 2.628949 6.162321 1.785127 1.784870 0.000000 3.423169 2.087037 2.203383 2.806398 2.614147 1.093582 3.803586 4.159455 3.296105 2.396230 2.398998 3.701413 0.000000 2.093071 3.417606 3.322460 4.558064 5.884136 3.805798 1.095671 4.796660 2.194251 6.130062 6.134114 6.719404 4.899245 0.000000 3.924599 5.916228 3.483063 2.147277 2.758073 4.694069 5.282355 1.095424 6.142356 3.530555 3.527385 2.399807 4.899629 5.869019 0.000000 2.465687 5.041398 2.685030 2.136567 3.519796 4.108032 3.765379 1.094372 4.882590 4.183586 4.182878 3.721153 4.718580 4.154136 1.880908 0.000000 3.422220 2.101478 3.845681 5.335979 6.191871 3.306352 2.200155 6.138638 1.094595 6.162889 6.164183 7.238526 4.179039 2.558954 7.219593 5.887809 0.000000 3.5921132 1.2470112 0.9311283 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= 105 105 105 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 105 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.360758510073 -380.402961072178 -0.042202562104 -380.467542591224 -0.064581519047 -380.473098097309 -0.005555506084 -380.483084508497 -0.009986411188 -380.483488573009 -0.000404064513 -380.483527247436 -0.000038674427 -380.483530653664 -0.000003406228 -380.483560654872 -0.000030001207 -380.483560688441 -0.000000033569 -380.483560768589 -0.000000080148 -380.483560784090 -0.000000015501 -380.483560787318 -0.000000003228 -380.483560787544 -0.000000000226 -380.483560787551 -0.000000000007 -380.483560787553 -0.000000000002 -380.483560788 16 3.792441749281e+02 -1.700528114442e+03 5.328496079443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17084388. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70793161e-01 -2.09379530e-03 2.76084914e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004902830 -0.021148032 0.002332778 0.009010946 0.015405550 -0.003179776 -0.026916197 -0.012458427 0.001933375 -0.036200579 0.000333404 0.000202833 0.004140562 -0.001909675 -0.000133166 0.015701036 0.030445564 -0.003555807 -0.005867090 -0.025140387 0.003133557 0.006580423 -0.001773997 0.000260718 0.024011811 0.013727198 -0.001885860 0.000808845 0.008276945 -0.002987931 0.003165779 0.005206543 0.004787760 -0.003761913 -0.002909921 -0.001345426 -0.007072925 0.004454659 -0.000793748 0.005272439 -0.006883234 0.001286403 -0.006835232 0.000589867 0.000551416 0.004614726 -0.005194312 -0.001321424 0.008444539 -0.001021746 0.000714298 0.036200579 0.011006107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -380.494144036112 -380.494159397776 -0.000015361664 -380.494159159871 0.000000237905 -380.494159539603 -0.000000379732 -380.494159557469 -0.000000017866 -380.494159561383 -0.000000003915 -380.494159561528 -0.000000000144 -380.494159561540 -0.000000000012 -380.494159561542 -0.000000000002 -380.494159562 9 3.786431703568e+02 -1.687341332195e+03 5.266559105830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17083626. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 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 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 -14.022757 -14.020081 -9.963351 -9.954217 -9.951106 -9.950447 -9.927552 -9.901819 -9.898761 -0.909352 -0.840220 -0.751583 -0.696971 -0.634965 -0.605420 -0.595168 -0.507627 -0.473956 -0.465810 -0.431673 -0.413792 -0.395474 -0.377345 -0.371661 -0.363343 -0.338364 -0.319227 -0.305104 -0.273960 -0.249767 -0.220556 -0.200779 -0.099026 -0.076712 -0.008557 0.078171 0.090005 0.106280 0.120498 0.122886 0.132441 0.136746 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15979 0.83026 0.89192 0.75520 0.99579 1.10448 0.81022 -0.01341 0.21509 0.27519 1.15984 0.83024 0.89642 0.76018 0.99286 1.11247 0.79291 -0.01816 0.18473 0.27881 1.17444 0.81396 0.77199 0.42003 0.92662 0.87320 0.75895 -0.07001 0.02851 0.22247 1.17445 0.81401 0.76341 0.34801 0.88136 0.92005 0.76481 -0.12957 -0.17452 0.20665 1.17420 0.81431 0.72200 0.74550 0.91850 0.88946 0.92220 0.22897 0.17075 0.21599 1.17439 0.81411 0.76623 0.51168 0.87345 0.96006 0.75734 0.10242 0.19582 0.22778 1.17443 0.81420 0.77525 0.46712 0.87579 0.95944 0.74906 0.08698 0.17068 0.22012 1.17444 0.81416 0.75587 0.64252 0.94270 0.94612 0.71761 0.24645 0.16885 0.25739 1.17443 0.81425 0.77316 0.46832 0.95858 0.86976 0.75604 0.14120 0.08997 0.22203 0.50756 0.26330 0.50755 0.26318 0.51039 0.25611 0.51691 0.22647 0.51434 0.24414 0.51339 0.26874 0.50743 0.23102 0.51395 0.23975 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.024530 0.009690 0.079828 0.431336 -0.801862 -0.383289 -0.293077 -0.666124 -0.267729 0.229135 0.229276 0.233497 0.256619 0.241517 0.217863 0.261552 0.246300 0.00000 -3.28879870e-01 -3.42974311e-02 -4.13983070e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8359 -0.0872 -0.0105 0.8405 -46.2912 -54.5897 -55.8110 -7.2910 -0.7741 0.0888 5.9394 -2.3590 -3.5804 -7.2910 -0.7741 0.0888 12.3445 -6.4727 -2.4761 -3.9237 -17.7947 -2.6884 5.6658 1.4374 -2.0259 -1.2169 -1039.5737 -435.7421 -70.1641 -13.2590 -2.2624 -12.4082 -18.9326 -1.4237 -20.8298 -273.6629 -223.9398 -87.5784 -5.7933 -2.1240 0.0484 0 -380.4941596 6.953E-9 3.944E-5 4.4158239,-1.7538918,-2.6619321,-5.4206972,-0.5755587,0.0660341 C01 [X(C7H8N2)] -0.3288799 -0.0342974 -0.0041398 @ 0.000037125 -0.000133788 0.000021063 0.000067978 0.000062146 -0.000001185 -0.000119511 0.000040490 -0.000080997 -0.000013734 -0.000009149 0.000011352 -0.000031007 0.000025710 -0.000006685 0.000021727 0.000032336 -0.000033854 0.000006713 -0.000017249 0.000022716 0.000060173 0.000052005 0.000010981 -0.000003308 0.000012036 0.000037052 -0.000011873 0.000019409 0.000012881 0.000041391 -0.000004100 0.000015104 0.000007808 -0.000014390 -0.000012426 -0.000001537 -0.000006827 0.000074546 -0.000014387 -0.000017538 0.000004603 -0.000030041 -0.000024139 -0.000023224 -0.000029365 -0.000014372 -0.000000559 0.000011847 -0.000002583 -0.000051367 112.0883 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000062897 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8718.inp" -scrdir="/scratch/" chk=000062897-Freq.chk nprocshared=8 mem=31GB #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 000062897 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 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 (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| 0.000180 0.000050 0.010912 0.003224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.095349e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 401.5480972489 106 248 106 32 32 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.851667 0.000000 1.380119 2.454565 0.000000 2.466094 3.817797 1.490326 0.000000 3.836149 4.330097 2.580887 1.519650 0.000000 2.425425 1.365756 1.427078 2.552828 2.966053 0.000000 1.357935 2.425880 2.340460 3.701574 4.921262 2.710127 0.000000 2.829611 4.927231 2.473146 1.363766 2.521708 3.781831 4.187184 0.000000 2.430797 1.364892 2.751089 4.241391 5.129480 2.321402 1.417927 5.068205 0.000000 4.184584 4.223836 2.888428 2.185436 1.107015 2.937330 5.126009 3.257333 5.150846 0.000000 4.188218 4.225451 2.891095 2.185945 1.107006 2.939640 5.129446 3.255941 5.152971 1.782629 0.000000 4.630571 5.421552 3.507965 2.167281 1.102352 4.055879 5.823971 2.628949 6.162321 1.785127 1.784869 0.000000 3.423169 2.087037 2.203383 2.806398 2.614147 1.093582 3.803586 4.159455 3.296105 2.396231 2.398999 3.701412 0.000000 2.093070 3.417605 3.322460 4.558064 5.884136 3.805798 1.095671 4.796660 2.194250 6.130063 6.134114 6.719403 4.899245 0.000000 3.924598 5.916228 3.483062 2.147277 2.758074 4.694069 5.282354 1.095423 6.142355 3.530555 3.527384 2.399807 4.899628 5.869019 0.000000 2.465687 5.041397 2.685030 2.136567 3.519796 4.108031 3.765378 1.094372 4.882590 4.183586 4.182877 3.721153 4.718579 4.154136 1.880908 0.000000 3.422219 2.101478 3.845681 5.335979 6.191871 3.306351 2.200155 6.138637 1.094594 6.162889 6.164183 7.238525 4.179039 2.558953 7.219592 5.887809 0.000000 C7H8N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:8,5,9,7,6,4,3,2,1/CRV:1.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17N2N2C3C3CC3C3C3C3HHHHHHHH/rB:;s1;s3;s4;s2s3;s1;s4;s2s7;s5;s5;s5;s6;s7;s8;s8;s9;/rC:;;;;;;;;;;;;;;;;; 3.5921131 1.2470113 0.9311284 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= 2485 NPrTT= 12774 LenC2= 2409 LenP2D= 8952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 105 105 105 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -380.378573445142 -380.412553436993 -0.033979991850 -380.473759698583 -0.061206261591 -380.355944685611 0.117815012973 -380.480652458575 -0.124707772964 -380.493966630924 -0.013314172349 -380.494136726646 -0.000170095721 -380.494140420594 -0.000003693949 -380.494143405142 -0.000002984548 -380.494163890883 -0.000020485741 -380.494163854405 0.000000036478 -380.494163979117 -0.000000124712 -380.494163998684 -0.000000019567 -380.494164004156 -0.000000005472 -380.494164004505 -0.000000000349 -380.494164004534 -0.000000000029 -380.494164004537 -0.000000000004 -380.494164005 17 3.786431654257e+02 -1.687341376269e+03 5.266559495900e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17083802. IVT= 53952 IEndB= 53952 NGot= 4160749568 MDV= 4144612661 LenX= 4144612661 LenY= 4144600984 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17078340. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.39D-15 1.85D-09 XBig12= 3.22D+02 1.28D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.39D-15 1.85D-09 XBig12= 6.14D+01 1.64D+00. 51 vectors produced by pass 2 Test12= 4.39D-15 1.85D-09 XBig12= 3.40D-01 7.78D-02. 51 vectors produced by pass 3 Test12= 4.39D-15 1.85D-09 XBig12= 8.91D-05 1.58D-03. 35 vectors produced by pass 4 Test12= 4.39D-15 1.85D-09 XBig12= 1.76D-08 1.83D-05. 4 vectors produced by pass 5 Test12= 4.39D-15 1.85D-09 XBig12= 1.91D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 4.39D-15 1.85D-09 XBig12= 4.72D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 245 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.520 -7.635 94.322 0.013 -0.004 40.748 250.965 -35.947 210.048 0.029 0.006 61.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266.300S Fri Jun 2 22:38:02 2017 -14.02276 -14.02008 -9.96335 -9.95422 -9.95111 -9.95045 -9.92755 -9.90182 -9.89876 -0.90935 -0.84022 -0.75158 -0.69697 -0.63497 -0.60542 -0.59517 -0.50762 -0.47395 -0.46581 -0.43167 -0.41379 -0.39548 -0.37735 -0.37166 -0.36334 -0.33836 -0.31923 -0.30510 -0.27396 -0.24976 -0.22055 -0.20078 -0.09903 -0.07671 -0.00856 0.07817 0.09001 0.10628 0.12049 0.12289 0.13244 0.13674 0.14369 0.15643 0.16538 0.17965 0.20972 0.21099 0.23613 0.25352 0.25804 0.26619 0.26987 0.30227 0.31062 0.31818 0.32634 0.33724 0.34109 0.35477 0.35983 0.37761 0.39900 0.41227 0.41945 0.43839 0.45576 0.46741 0.48157 0.51154 0.53329 0.56093 0.57414 0.58970 0.62650 0.63518 0.66291 0.70832 0.74420 0.80793 0.84483 0.87541 0.88812 0.91386 0.94831 0.96953 1.05736 1.06859 1.09306 1.10824 1.16773 1.20440 1.26102 1.30975 1.33529 1.37674 1.52844 22.31274 22.38634 22.54652 22.59603 22.61814 22.63683 22.70634 31.48346 31.53639 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N C C C C C C C H H H H H H H H -0.024474 0.009704 0.079843 0.431310 -0.801953 -0.383283 -0.293064 -0.666143 -0.267739 0.229156 0.229304 0.233508 0.256612 0.241514 0.217851 0.261553 0.246300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.024474 0.009704 0.079843 0.431310 -0.109985 -0.126671 -0.051550 -0.186738 -0.021439 0.00000 -3.27015757e-01 4.95081021e-02 -5.44573251e-04 1.28519928e+02 -7.63546454e+00 9.43224940e+01 1.28293695e-02 -4.13456848e-03 4.07476484e+01 -13.3835 -5.6822 -0.0005 -0.0002 0.0006 8.8661 65.8113 128.8354 218.4228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 65.6622 128.8251 218.4227 221.2780 351.8264 358.1212 417.3382 452.5419 534.0755 564.6015 611.6728 704.4081 770.3347 773.7782 854.9715 928.3214 931.2054 953.6082 969.9748 983.9515 1004.2662 1028.6173 1052.4704 1140.0565 1154.3515 1242.0348 1288.8407 1331.7019 1373.9289 1396.6231 1413.2401 1447.5840 1471.5321 1477.5183 1496.4909 1525.4425 1642.0169 2973.0335 3048.8188 3094.4749 3105.2100 3129.6980 3153.8865 3160.5383 3218.9928 3.5247 3.3484 3.4687 1.0552 2.6224 2.9774 6.2982 3.8771 3.4439 2.5096 7.8756 1.3374 6.2065 1.7412 1.6193 1.4765 2.0972 1.4579 4.6576 1.3216 1.4496 2.9369 1.5188 2.3630 2.3201 9.5632 1.5545 2.6054 1.5197 1.2263 1.2695 2.3796 1.0452 1.0701 5.3640 4.6051 5.2375 1.0382 1.0976 1.0978 1.0612 1.0886 1.0913 1.0988 1.1151 0.0090 0.0327 0.0975 0.0304 0.1913 0.2250 0.6463 0.4678 0.5788 0.4714 1.7361 0.3910 2.1700 0.6142 0.6974 0.7497 1.0715 0.7811 2.5819 0.7539 0.8614 1.8308 0.9912 1.8095 1.8215 8.6920 1.5213 2.7223 1.6902 1.4093 1.4939 2.9380 1.3335 1.3764 7.0777 6.3137 8.3201 5.4065 6.0110 6.1939 6.0291 6.2823 6.3958 6.4669 6.8078 0.0518 1.3596 0.5526 1.8716 10.2318 0.2287 7.3482 0.8995 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