Gaussian 09 GINC-KIMIK2064 CBGUSER 000073023 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.1051 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10564.inp" -scrdir="/scratch/" chk=000073023.chk nprocshared=4 mem=3GB #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 000073023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 5 5 5 6 8 8 9 9 10 10 11 12 12 12 7 4 7 12 4 6 6 7 8 9 10 13 11 14 11 15 16 17 18 19 1.2271 1.3678 1.3859 1.4531 1.2496 1.3986 1.3882 1.4628 1.3985 1.4001 1.3933 1.0862 1.3967 1.0876 1.3932 1.086 1.0862 1.094 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 7 4 2 6 6 7 3 3 5 1 1 2 5 5 10 6 6 11 8 8 11 9 9 10 2 2 2 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 12 12 6 3 7 8 8 5 9 9 2 5 5 10 13 13 11 14 14 11 15 15 10 16 16 17 18 19 18 19 19 123.8346 114.6506 121.5146 119.8013 122.0813 116.8152 121.4978 121.687 122.6084 118.935 118.4565 125.5229 119.6181 114.859 119.4323 121.3916 119.176 120.7059 120.168 119.1261 119.89 120.0666 120.0434 120.0174 119.9559 120.0267 108.7855 108.8058 111.3625 109.6311 109.1138 109.1237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 12 4 4 12 12 4 4 4 7 7 7 6 4 4 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 8 8 15 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 4 4 7 7 7 7 12 12 12 12 12 12 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 3 1 5 1 5 17 18 19 17 18 19 2 5 9 3 9 3 9 1 2 1 2 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 16 -0.1743 -179.9768 -179.8215 0.1618 -0.032 179.9513 59.8828 -59.5046 -179.8237 -119.9248 120.6878 0.3687 0.0621 0.0444 179.9909 -0.0442 -179.991 179.9466 -0.0002 179.9304 -0.0539 -0.0604 179.9553 -0.0046 -180.0 179.9857 -0.0096 -179.939 0.0454 0.0097 179.9941 -0.0001 -179.9926 179.9954 0.0028 -0.0144 179.9924 -179.999 0.0078 0.0095 -179.9973 -179.998 -0.0048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3562 LenP2D= 12899. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.83D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00989 0.01427 0.01539 0.01706 0.01881 0.01961 0.02083 0.02111 0.02122 0.02143 0.02155 0.02165 0.02178 0.02293 0.07642 0.07822 0.14446 0.16000 0.16000 0.16000 0.16000 0.16090 0.16127 0.22047 0.22326 0.23184 0.24593 0.25000 0.25048 0.25211 0.26464 0.32333 0.34356 0.34383 0.34498 0.35135 0.35259 0.35267 0.35310 0.38109 0.40212 0.41387 0.42079 0.45658 0.46106 0.46645 0.47228 0.48245 0.49707 0.73439 0.91558 RFO step: Lambda=-3.12565678D-06. 1 2 0.00055531 0.00000016 0.00000018 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.39275 2.69024 2.69652 2.78802 2.47479 2.68974 2.70043 2.78760 2.67704 2.68382 2.65884 2.06823 2.65523 2.06739 2.69092 2.06942 2.06960 2.08265 2.08253 2.07810 2.20545 1.97481 2.10292 2.09682 2.08263 2.07964 2.09211 2.11143 2.13584 2.04963 2.09771 2.12393 2.19327 1.96599 2.08831 2.06768 2.12720 2.08407 2.06643 2.13269 2.10168 2.09259 2.08892 2.10249 2.09118 2.08951 1.91786 1.91740 1.87943 1.90438 1.92206 1.92269 -0.00009 -3.14140 -3.14108 0.00018 0.00021 3.14147 1.05324 -1.04213 -3.13629 -2.08809 2.09972 0.00557 0.00000 -0.00002 -3.14153 0.00012 -3.14156 -3.14152 -0.00001 3.14106 -0.00018 -0.00049 3.14145 0.00003 -3.14155 3.14158 0.00001 3.14150 -0.00009 -0.00001 3.14158 -0.00003 3.14158 3.14154 -0.00003 0.00001 -3.14158 -3.14158 0.00002 0.00002 -3.14159 3.14159 -0.00001 -0.00056 -0.00009 -0.00003 -0.00027 0.00013 -0.00083 -0.00036 -0.00031 0.00019 0.00025 -0.00046 0.00000 -0.00031 0.00001 0.00022 -0.00005 -0.00009 -0.00004 -0.00004 -0.00013 -0.00009 -0.00006 0.00015 0.00008 -0.00017 -0.00006 0.00005 0.00002 0.00021 -0.00010 -0.00010 0.00010 -0.00014 0.00004 0.00003 0.00002 -0.00005 0.00007 -0.00008 0.00001 0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 -0.00005 -0.00005 0.00001 0.00007 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00071 0.00032 0.00028 0.00068 -0.00033 -0.00021 -0.00080 0.00020 0.00021 -0.00027 -0.00003 -0.00033 -0.00004 -0.00008 -0.00009 -0.00003 -0.00009 -0.00009 -0.00003 -0.00017 -0.00001 0.00018 -0.00009 -0.00031 0.00012 -0.00029 0.00017 0.00030 -0.00030 0.00001 -0.00052 0.00036 0.00016 0.00023 -0.00057 0.00033 0.00016 -0.00048 0.00032 0.00000 0.00019 -0.00020 -0.00012 0.00022 -0.00010 -0.00021 -0.00021 0.00012 0.00008 0.00010 0.00011 0.00006 0.00001 -0.00004 -0.00010 0.00002 -0.00004 -0.00002 0.00014 0.00005 -0.00007 0.00009 0.00001 0.00002 -0.00005 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00000 0.00006 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00059 -0.00047 -0.00013 -0.00089 -0.00015 -0.00174 -0.00066 -0.00038 0.00034 0.00050 -0.00087 0.00004 -0.00048 0.00009 0.00065 -0.00005 -0.00023 -0.00003 -0.00004 -0.00036 -0.00001 -0.00038 0.00039 0.00031 -0.00044 -0.00041 0.00034 0.00007 0.00049 -0.00014 -0.00035 0.00061 -0.00068 0.00006 -0.00009 0.00047 -0.00039 0.00019 -0.00020 0.00000 0.00006 -0.00016 0.00010 -0.00016 0.00018 -0.00003 -0.00014 -0.00013 -0.00023 0.00056 -0.00005 -0.00003 -0.00017 -0.00010 -0.00062 0.00041 -0.00069 0.00034 0.00051 -0.00002 0.00023 0.00057 0.00004 0.00029 -0.00015 0.00018 0.00015 0.00009 0.00013 0.00001 0.00005 0.00073 -0.00035 0.00081 -0.00027 -0.00004 -0.00002 -0.00012 -0.00010 0.00000 0.00004 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00057 0.00024 0.00018 -0.00061 0.00053 -0.00207 -0.00087 -0.00119 0.00054 0.00071 -0.00114 0.00001 -0.00081 0.00005 0.00057 -0.00015 -0.00025 -0.00012 -0.00013 -0.00039 -0.00018 -0.00039 0.00057 0.00021 -0.00075 -0.00029 0.00005 0.00023 0.00078 -0.00044 -0.00034 0.00010 -0.00032 0.00022 0.00015 -0.00009 -0.00006 0.00036 -0.00068 0.00032 0.00006 0.00003 -0.00010 -0.00028 0.00040 -0.00013 -0.00035 -0.00034 -0.00011 0.00065 0.00005 0.00008 -0.00010 -0.00009 -0.00066 0.00032 -0.00068 0.00030 0.00049 0.00012 0.00028 0.00050 0.00013 0.00030 -0.00014 0.00014 0.00011 0.00010 0.00013 0.00003 0.00006 0.00072 -0.00030 0.00079 -0.00023 -0.00005 -0.00002 -0.00012 -0.00009 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 2.39217 2.69048 2.69670 2.78741 2.47532 2.68767 2.69956 2.78641 2.67758 2.68453 2.65771 2.06824 2.65442 2.06744 2.69149 2.06927 2.06935 2.08253 2.08240 2.07771 2.20527 1.97442 2.10350 2.09703 2.08187 2.07936 2.09216 2.11167 2.13663 2.04919 2.09737 2.12402 2.19295 1.96621 2.08846 2.06759 2.12714 2.08442 2.06575 2.13301 2.10174 2.09263 2.08882 2.10221 2.09158 2.08939 1.91752 1.91706 1.87932 1.90502 1.92211 1.92277 -0.00020 -3.14149 3.14145 0.00049 -0.00046 -3.14142 1.05372 -1.04202 -3.13600 -2.08759 2.09986 0.00587 -0.00013 0.00012 -3.14142 0.00022 -3.14144 -3.14148 0.00005 -3.14140 -0.00048 0.00030 3.14122 -0.00002 -3.14157 3.14146 -0.00008 3.14149 -0.00007 -0.00005 3.14158 -0.00001 3.14159 3.14153 -0.00005 0.00001 -3.14157 3.14157 -0.00001 0.00002 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000834 0.000146 0.002163 0.000555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.532822e-06 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 1 2 2 2 3 3 5 5 5 6 8 8 9 9 10 10 11 12 12 12 7 4 7 12 4 6 6 7 8 9 10 13 11 14 11 15 16 17 18 19 1.2662 1.4236 1.4269 1.4754 1.3096 1.4233 1.429 1.4751 1.4166 1.4202 1.407 1.0945 1.4051 1.094 1.424 1.0951 1.0952 1.1021 1.102 1.0997 -DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 4 4 7 4 2 6 6 7 3 3 5 1 1 2 5 5 10 6 6 11 8 8 11 9 9 10 2 2 2 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 7 12 12 6 3 7 8 8 5 9 9 2 5 5 10 13 13 11 14 14 11 15 15 10 16 16 17 18 19 18 19 19 126.363 113.1485 120.4885 120.1388 119.3257 119.1546 119.8691 120.9762 122.3748 117.435 120.1902 121.6921 125.6648 112.6431 119.6514 118.4692 121.8794 119.4082 118.3978 122.194 120.4171 119.8966 119.6862 120.4639 119.8157 119.7204 109.8854 109.8587 107.6832 109.1127 110.1259 110.1619 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 12 4 4 12 12 4 4 4 7 7 7 6 4 4 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 5 5 13 13 6 6 14 14 8 8 15 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 4 4 7 7 7 7 12 12 12 12 12 12 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 3 1 5 1 5 17 18 19 17 18 19 2 5 9 3 9 3 9 1 2 1 2 10 13 10 13 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 -0.0054 -179.9892 180.0296 0.0102 0.0123 -180.0071 60.3459 -59.7099 -179.696 -119.6389 120.3053 0.3192 0.0002 -0.0012 -179.9964 0.0067 -179.9982 -179.9956 -0.0005 -180.0306 -0.0103 -0.0283 179.992 0.0017 -179.9974 179.9994 0.0003 179.9947 -0.0054 -0.0006 179.9993 -0.0019 179.9991 179.9971 -0.0019 0.0004 -179.999 180.0005 0.0011 0.0009 -179.9997 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.324414 0.000000 4.031807 2.290847 0.000000 3.569325 1.367776 1.249628 0.000000 2.328112 2.401063 2.444503 2.769031 0.000000 3.547138 2.671733 1.398586 2.292339 1.388178 0.000000 1.227146 1.385896 2.804667 2.429494 1.462831 2.428794 0.000000 2.806594 3.703876 3.724358 4.166328 1.398462 2.431313 2.498942 0.000000 4.719323 4.071211 2.410589 3.550834 2.395697 1.400060 3.715614 2.786211 0.000000 4.196636 4.809597 4.206708 4.966368 2.410767 2.808543 3.764822 1.393268 2.416301 0.000000 4.980679 4.955729 3.696407 4.721070 2.774765 2.430601 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13245 0.85924 0.97016 0.84321 1.31613 1.06198 1.02864 0.44144 0.21959 0.36778 1.15926 0.83087 0.84102 0.69284 0.99901 0.93871 1.13261 0.14264 0.04928 0.41600 1.15986 0.82999 0.90803 0.76566 0.88201 1.16041 0.86242 -0.03198 0.27008 0.25834 1.16009 0.82983 0.92588 0.78877 1.06213 0.92660 0.84113 0.09888 0.12406 0.24506 1.17425 0.81378 0.75691 0.43029 0.92359 0.93661 0.79704 0.00392 -0.16575 0.22663 1.17428 0.81380 0.76719 0.35314 0.91969 0.90838 0.80512 -0.03811 0.03612 0.22487 1.17436 0.81396 0.79107 0.12889 0.92294 0.86765 0.77157 0.09726 0.04962 0.16475 1.17435 0.81400 0.75600 0.54301 0.92047 0.96662 0.74135 0.01863 0.17537 0.20797 1.17437 0.81402 0.75822 0.52676 0.92018 0.96230 0.74216 0.02979 0.16196 0.21598 1.17439 0.81410 0.75934 0.51994 0.94435 0.93763 0.74113 0.06999 0.02942 0.23267 1.17439 0.81412 0.75950 0.50953 0.95230 0.92562 0.74403 0.13200 -0.04035 0.23365 1.17418 0.81431 0.73778 0.68549 0.75009 0.99410 0.97391 0.06326 0.20583 0.20974 0.51252 0.20509 0.51425 0.22137 0.51875 0.23531 0.51853 0.23679 0.51175 0.23479 0.51175 0.23474 0.50545 0.22509 1.7100 0.3087 -0.0035 1.7377 -51.8150 -79.3031 -69.5076 0.7705 0.0088 0.0011 15.0602 -12.4279 -2.6323 0.7705 0.0088 0.0011 5.2405 3.6740 0.0148 34.3955 1.2952 -0.0193 -7.5422 -1.8915 -0.0453 -0.0011 -1432.7091 -730.5955 -76.0170 -8.6919 0.1340 9.5122 0.0086 -0.0516 0.0067 -394.7489 -307.8947 -128.8198 0.0228 0.0904 2.7480 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.353244 0.000000 4.174130 2.359655 0.000000 3.683260 1.423613 1.309603 0.000000 2.440749 2.415141 2.499235 2.847035 0.000000 3.694405 2.721529 1.423348 2.369138 1.429005 0.000000 1.266187 1.426935 2.911058 2.543943 1.475133 2.504386 0.000000 2.948353 3.740454 3.781297 4.261354 1.416626 2.462770 2.516729 0.000000 4.903622 4.140865 2.430159 3.634318 2.469863 1.420216 3.810439 2.848701 0.000000 4.351812 4.853090 4.247088 5.057557 2.441029 2.824421 3.799425 1.406998 2.455764 0.000000 5.158163 5.012166 3.719832 4.805836 2.828782 2.439468 4.303681 2.456845 1.405087 1.423975 0.000000 2.847294 1.475359 3.638385 2.419651 3.802342 4.190934 2.519739 5.023582 5.607529 6.236702 6.479849 0.000000 2.639458 4.110551 4.658831 4.917404 2.163981 3.445035 2.714488 1.094459 3.942918 2.191810 3.460698 5.186065 0.000000 5.836981 4.735345 2.613694 3.921269 3.449661 2.166050 4.669353 3.942338 1.094017 3.461203 2.192973 6.148137 5.036321 0.000000 5.036083 5.844250 5.341949 6.134744 3.434595 3.919468 4.684882 2.171366 3.442624 1.095087 2.184372 7.178835 2.530930 4.364604 0.000000 6.234925 6.076136 4.597132 5.767039 3.923919 3.433861 5.398860 3.444336 2.168858 2.184822 1.095184 7.548666 4.364060 2.532621 2.509274 0.000000 3.596593 2.120710 3.932810 2.693068 4.412556 4.647666 3.236206 5.660975 6.025625 6.820406 6.973931 1.102091 5.867204 6.471466 7.781153 8.017237 0.000000 3.603314 2.120324 3.928764 2.687782 4.414634 4.646717 3.239827 5.664516 6.024454 6.822944 6.974473 1.102026 5.872390 6.468754 7.784451 8.017461 1.795663 0.000000 2.338331 2.090843 4.440120 3.341620 3.994748 4.711763 2.539901 5.001717 6.121930 6.330488 6.803882 1.099683 4.927296 6.799861 7.168944 7.896110 1.804975 1.805317 0.000000 1.9482302 0.7882974 0.5632492 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3555 LenP2D= 12811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.41D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.530656769007 -546.811072736310 0.719584032698 -547.307071541103 -0.495998804794 -547.638144799762 -0.331073258659 -547.737572299701 -0.099427499938 -547.772524517813 -0.034952218112 -547.777444565844 -0.004920048031 -547.777976507570 -0.000531941726 -547.778026406670 -0.000049899100 -547.778028814213 -0.000002407543 -547.777964405049 0.000064409164 -547.777964261989 0.000000143061 -547.777964566289 -0.000000304300 -547.777964580723 -0.000000014434 -547.777964597525 -0.000000016802 -547.777964598706 -0.000000001181 -547.777964598710 -0.000000000005 -547.777964598725 -0.000000000015 -547.777964598739 -0.000000000014 -547.777964599 19 5.462084124751e+02 -2.602637009555e+03 8.459211655442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.72776175e-01 1.21460016e-01 -1.38134547e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.031872344 0.055768482 0.000025224 -0.004547839 0.018882558 -0.000004671 0.052285509 -0.029284955 0.000043975 -0.069838468 -0.024413224 -0.000065530 -0.014014288 0.006484825 -0.000040277 0.021950890 -0.009552610 0.000000477 0.033309812 -0.008948762 -0.000023248 0.004087838 0.011447186 0.000004060 0.014467649 -0.015952644 0.000009880 0.003058244 0.014307512 0.000009490 0.004599561 -0.014894802 -0.000026157 -0.009477926 -0.002883079 0.000051909 -0.006697807 0.003667854 -0.000000238 -0.002778560 -0.005711396 0.000003623 0.004250489 0.004519263 -0.000002608 0.005299885 -0.002750966 0.000002625 -0.004472945 -0.002701042 0.003284230 -0.004410342 -0.002780154 -0.003256469 0.004800641 0.004795956 -0.000016294 0.069838468 0.017285361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -547.795206269715 -547.795227161756 -0.000020892041 -547.795208594001 0.000018567756 -547.795246668609 -0.000038074608 -547.795250165695 -0.000003497086 -547.795250246091 -0.000000080396 -547.795250263028 -0.000000016937 -547.795250264982 -0.000000001954 -547.795250265260 -0.000000000279 -547.795250265304 -0.000000000044 -547.795250265318 -0.000000000014 -547.795250265 11 5.452495237164e+02 -2.575712189613e+03 8.331130101985e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 -18.756446 -14.097083 -14.089895 -14.055899 -10.025704 -9.970990 -9.950306 -9.939366 -9.938372 -9.938329 -9.936574 -9.936024 -1.006330 -0.959826 -0.863876 -0.812573 -0.736021 -0.721940 -0.671800 -0.642313 -0.601943 -0.571043 -0.533485 -0.499367 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-0.01423 0.02513 0.02694 -0.03382 0.00282 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13253 0.85917 0.97440 0.86117 1.28593 1.05024 1.03628 0.43454 0.24567 0.38159 1.15941 0.83080 0.84366 0.73095 0.98147 0.91832 1.10871 0.15407 0.08029 0.42453 1.16001 0.82991 0.91264 0.80678 0.86080 1.13501 0.84788 -0.01924 0.28153 0.27723 1.16040 0.82958 0.94464 0.84376 1.01930 0.88009 0.83016 0.10682 0.13198 0.26058 1.17431 0.81384 0.75381 0.46379 0.91265 0.91841 0.79155 -0.01709 -0.20628 0.23395 1.17438 0.81384 0.76584 0.41138 0.90580 0.88607 0.79269 -0.04619 0.02296 0.22585 1.17449 0.81398 0.78942 0.19611 0.90430 0.84253 0.75742 0.08865 0.03900 0.17377 1.17439 0.81402 0.75624 0.55981 0.91422 0.95872 0.73521 0.02422 0.16807 0.21406 1.17440 0.81405 0.75823 0.54158 0.90790 0.95864 0.74112 0.03503 0.14569 0.22039 1.17443 0.81414 0.75856 0.53737 0.93608 0.92455 0.73766 0.07234 0.03116 0.23598 1.17444 0.81416 0.75927 0.52729 0.94721 0.91335 0.73747 0.13003 -0.04010 0.23695 1.17423 0.81433 0.73699 0.69612 0.74098 0.98997 0.96613 0.06316 0.20339 0.21071 0.50880 0.21329 0.50970 0.22476 0.51418 0.24537 0.51419 0.24520 0.50848 0.24004 0.50847 0.24004 0.50240 0.22595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.261526 -0.232208 -0.092554 -0.007295 0.161056 0.047394 0.220329 -0.318965 -0.297039 -0.222265 -0.200068 -0.596001 0.277913 0.265538 0.240450 0.240613 0.251488 0.251489 0.271651 0.00000 8.35915976e-01 8.89890523e-02 -3.26167726e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1247 0.2262 -0.0008 2.1367 -52.0032 -79.3872 -70.3165 1.1718 0.0018 -0.0028 15.2324 -12.1516 -3.0809 1.1718 0.0018 -0.0028 8.4502 3.1203 0.0095 36.3493 -1.0123 -0.0070 -7.4209 -1.6671 -0.0211 0.0007 -1472.8257 -768.2358 -77.6416 4.0490 0.0256 17.6011 -0.0461 -0.0384 -0.0191 -411.1856 -318.5258 -135.6679 0.0079 0.0704 4.9424 0 -547.7952503 6.725E-9 2.719E-4 11.3249289,-9.0343815,-2.2905474,0.871236,0.0013516,-0.0020686 C01 [X(C8H7N3O1)] 0.835916 0.0889891 -0.0003262 @ 0.000264585 -0.000503525 -0.000020492 -0.000211564 0.000091060 -0.000011535 0.000811038 0.000585635 0.000004511 -0.000220715 0.000008617 -0.000007526 -0.000181791 -0.000269305 -0.000012406 -0.001133299 -0.000175397 -0.000007206 0.000033083 0.000247614 0.000048812 0.000532064 -0.000042845 0.000001210 0.000478408 0.000261253 0.000003043 -0.000470117 0.000413019 0.000001791 -0.000041768 -0.000519511 -0.000000659 0.000112476 -0.000048836 -0.000002480 0.000028729 0.000008203 -0.000001077 -0.000032986 -0.000017826 -0.000000796 -0.000037103 -0.000023846 -0.000000328 -0.000072600 0.000062766 0.000000498 0.000062393 0.000030063 0.000005785 0.000062710 0.000025187 -0.000000504 0.000016458 -0.000132326 -0.000000643 154.1051 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000073023 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7N3O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10642.inp" -scrdir="/scratch/" chk=000073023-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 000073023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.001194 0.000275 0.010861 0.002830 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.638642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.5544557725 134 316 134 42 42 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.353243 0.000000 4.174130 2.359655 0.000000 3.683260 1.423612 1.309604 0.000000 2.440749 2.415141 2.499235 2.847034 0.000000 3.694404 2.721528 1.423347 2.369138 1.429005 0.000000 1.266186 1.426935 2.911058 2.543943 1.475133 2.504386 0.000000 2.948353 3.740454 3.781297 4.261354 1.416626 2.462771 2.516729 0.000000 4.903622 4.140864 2.430159 3.634318 2.469862 1.420216 3.810439 2.848701 0.000000 4.351813 4.853090 4.247088 5.057557 2.441029 2.824421 3.799425 1.406999 2.455764 0.000000 5.158162 5.012166 3.719832 4.805836 2.828782 2.439468 4.303680 2.456845 1.405087 1.423974 0.000000 2.847293 1.475359 3.638384 2.419651 3.802342 4.190934 2.519739 5.023581 5.607529 6.236702 6.479848 0.000000 2.639459 4.110551 4.658831 4.917403 2.163982 3.445035 2.714488 1.094459 3.942917 2.191811 3.460697 5.186065 0.000000 5.836981 4.735345 2.613693 3.921269 3.449661 2.166050 4.669353 3.942338 1.094017 3.461202 2.192974 6.148136 5.036321 0.000000 5.036083 5.844249 5.341949 6.134743 3.434595 3.919468 4.684882 2.171366 3.442624 1.095087 2.184372 7.178835 2.530929 4.364605 0.000000 6.234925 6.076136 4.597131 5.767039 3.923918 3.433861 5.398860 3.444336 2.168858 2.184822 1.095185 7.548666 4.364060 2.532621 2.509274 0.000000 3.596592 2.120710 3.932810 2.693068 4.412555 4.647666 3.236206 5.660975 6.025624 6.820406 6.973931 1.102091 5.867204 6.471465 7.781153 8.017237 0.000000 3.603314 2.120324 3.928763 2.687782 4.414634 4.646716 3.239827 5.664516 6.024454 6.822945 6.974473 1.102026 5.872391 6.468754 7.784451 8.017461 1.795664 0.000000 2.338330 2.090843 4.440119 3.341620 3.994748 4.711762 2.539901 5.001717 6.121929 6.330488 6.803881 1.099683 4.927296 6.799860 7.168944 7.896109 1.804975 1.805317 0.000000 C8H7N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.1051 AuxInfo=1/0/N:12,10,11,8,9,5,6,7,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:19O1NN2N2C3C3C3C3C3C3C3CHHHHHHH/rB:;;s2s3;;s3s5;s1s2s5;s5;s6;s8;s9s10;s2;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.9482308 0.7882974 0.5632493 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= 3741 NPrTT= 19579 LenC2= 3555 LenP2D= 12811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.41D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -547.546455806767 -546.749455099744 0.797000707023 -547.228335976642 -0.478880876898 -547.594931989976 -0.366596013335 -547.748324397754 -0.153392407777 -547.784524516020 -0.036200118267 -547.794158477863 -0.009633961843 -547.795196631760 -0.001038153897 -547.795307232408 -0.000110600648 -547.795311759324 -0.000004526917 -547.795260112513 0.000051646812 -547.795259610804 0.000000501709 -547.795260349747 -0.000000738943 -547.795260339679 0.000000010068 -547.795260356186 -0.000000016507 -547.795260358488 -0.000000002302 -547.795260358589 -0.000000000101 -547.795260358616 -0.000000000027 -547.795260358619 -0.000000000003 -547.795260359 19 5.452494825988e+02 -2.575712196160e+03 8.331129974304e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 402653184 MDV= 361668366 LenX= 361668366 LenY= 361649969 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146461. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.44D-15 1.67D-09 XBig12= 5.02D+02 1.63D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.44D-15 1.67D-09 XBig12= 1.95D+02 2.40D+00. 57 vectors produced by pass 2 Test12= 6.44D-15 1.67D-09 XBig12= 9.46D-01 1.22D-01. 57 vectors produced by pass 3 Test12= 6.44D-15 1.67D-09 XBig12= 7.53D-04 3.61D-03. 49 vectors produced by pass 4 Test12= 6.44D-15 1.67D-09 XBig12= 2.45D-07 5.21D-05. 8 vectors produced by pass 5 Test12= 6.44D-15 1.67D-09 XBig12= 2.22D-11 4.15D-07. 2 vectors produced by pass 6 Test12= 6.44D-15 1.67D-09 XBig12= 3.01D-15 5.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.085 -0.193 117.491 -0.019 0.006 47.823 354.834 -13.340 298.683 -0.033 0.019 73.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.200S Wed Jun 7 09:38:39 2017 -18.75645 -14.09708 -14.08989 -14.05590 -10.02571 -9.97099 -9.95031 -9.93937 -9.93837 -9.93833 -9.93658 -9.93603 -1.00633 -0.95983 -0.86388 -0.81258 -0.73602 -0.72194 -0.67180 -0.64231 -0.60194 -0.57104 -0.53349 -0.49937 -0.45647 -0.44641 -0.44502 -0.42132 -0.40874 -0.38850 -0.38319 -0.37006 -0.35832 -0.35312 -0.34261 -0.34145 -0.30458 -0.27537 -0.25624 -0.24080 -0.22989 -0.21423 -0.11483 -0.09441 -0.04222 -0.00238 0.05967 0.08385 0.09078 0.09964 0.10807 0.11753 0.12710 0.13198 0.14614 0.16555 0.16846 0.18263 0.18901 0.20749 0.21698 0.22713 0.23326 0.24790 0.25180 0.26626 0.27953 0.28961 0.29699 0.30912 0.31316 0.32697 0.34022 0.34931 0.36597 0.36980 0.37180 0.38692 0.39308 0.40606 0.42984 0.43591 0.44788 0.45764 0.47281 0.48346 0.50657 0.51848 0.52134 0.58141 0.58154 0.59098 0.59945 0.63425 0.65170 0.66048 0.68806 0.69746 0.74635 0.79972 0.81362 0.83234 0.87612 0.90038 0.92456 0.94412 0.95970 0.97423 1.00537 1.04100 1.05674 1.11034 1.12704 1.14930 1.17341 1.19452 1.26525 1.29353 1.36447 1.44653 1.45636 1.68203 22.23798 22.47580 22.54472 22.54959 22.57007 22.65052 22.65496 22.74732 31.35557 31.44525 31.53449 41.54371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N N C C C C C C C C H H H H H H H -0.261518 -0.232189 -0.092577 -0.007294 0.160982 0.047461 0.220291 -0.318932 -0.297035 -0.222272 -0.200071 -0.595990 0.277915 0.265536 0.240456 0.240617 0.251482 0.251484 0.271650 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.261518 -0.232189 -0.092577 -0.007294 0.160982 0.047461 0.220291 -0.041016 -0.031498 0.018185 0.040546 0.178626 0.00000 8.33295725e-01 1.10768079e-01 -3.26940855e-04 1.67084931e+02 -1.92510842e-01 1.17490586e+02 -1.87480746e-02 5.94175385e-03 4.78225201e+01 -77.7633 -0.0010 -0.0008 -0.0007 8.5581 14.2475 17.3214 88.6784 129.8105 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 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 -77.7097 88.6776 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