Gaussian 09 GINC-KIMIK2030 CBGUSER 000097612 EM64L-G09RevD.01 23-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 180.12249999999995 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25728.inp" -scrdir="/scratch/" chk=000097612.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 000097612 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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 1 2 2 2 3 3 5 5 5 6 6 6 7 8 8 9 9 10 10 11 13 13 13 14 14 14 12 4 13 14 4 7 12 25 26 7 8 12 9 10 15 11 16 11 17 18 19 20 21 22 23 24 1.2422 1.3699 1.4529 1.4488 1.2495 1.4007 1.3907 1.0152 1.0144 1.3949 1.3949 1.4569 1.395 1.395 1.0871 1.3948 1.087 1.3948 1.086 1.086 1.0939 1.0934 1.0928 1.0942 1.0933 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 13 4 2 12 12 25 7 7 8 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 5 2 2 2 19 19 20 2 2 2 22 22 23 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 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 7 3 25 26 26 8 12 12 6 9 9 10 15 15 11 16 16 11 17 17 10 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 122.46 115.6823 118.5783 109.8691 114.3035 122.085 120.955 116.9599 119.9962 121.1807 118.8232 120.9143 119.0914 119.9943 119.9995 120.7044 119.2961 120.0098 120.603 119.3872 120.0057 120.0008 119.9935 119.9945 120.0084 119.997 121.047 121.3146 117.6323 109.191 108.7068 111.1769 109.627 108.14 109.9822 109.933 108.9677 109.3036 109.7656 108.8597 110.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 4 4 4 14 14 14 4 4 4 13 13 13 7 4 4 25 25 26 26 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 15 15 7 7 16 16 8 8 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 4 4 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 3 3 19 20 21 19 20 21 22 23 24 22 23 24 2 6 9 1 6 1 6 3 9 3 9 10 15 10 15 1 5 1 5 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 30.0095 -170.7678 -159.9819 80.4567 -40.748 41.3671 -78.1943 160.6009 29.2903 -91.0422 148.7202 -170.6379 69.0296 -51.208 -179.9295 89.9999 -90.0087 179.4799 0.3668 -0.4427 -179.5558 179.9844 -0.0069 -0.0095 179.9992 0.0058 179.982 179.9998 -0.0239 -89.1115 89.999 90.8945 -89.995 -179.9858 -0.0497 0.0056 179.9417 -0.0034 179.9942 -179.9799 0.0176 -0.0032 179.9808 -179.9401 0.044 0.0021 -179.982 -179.9954 0.0205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 156 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5481 LenP2D= 18578. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.53D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00391 0.00611 0.00997 0.01102 0.01678 0.01839 0.01939 0.02125 0.02151 0.02158 0.02169 0.02177 0.02214 0.02373 0.03794 0.04380 0.06148 0.07167 0.07406 0.07529 0.07650 0.07845 0.14598 0.15588 0.15765 0.15925 0.15992 0.16003 0.16047 0.16078 0.16159 0.16294 0.16376 0.16623 0.21964 0.22333 0.23640 0.24713 0.24838 0.25405 0.26622 0.26899 0.28975 0.34226 0.34357 0.34395 0.34435 0.34534 0.34589 0.35115 0.35209 0.35275 0.35280 0.37025 0.38024 0.39321 0.40957 0.42191 0.42410 0.44762 0.45168 0.45911 0.46168 0.46432 0.46930 0.48289 0.51327 0.52988 0.78539 0.85075 0.92933 RFO step: Lambda=-2.29260372D-08. 1 2 0.00078689 0.00000052 0.00000054 0.00000038 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 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 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 2.40870 2.56101 2.78208 2.77151 2.48978 2.71855 2.60223 1.95725 1.92551 2.71134 2.68158 2.87576 2.69349 2.65772 2.06945 2.65499 2.06637 2.67795 2.06949 2.07129 2.08028 2.09087 2.09086 2.07874 2.09025 2.09052 2.14037 2.02515 2.11766 1.99497 1.98769 2.05110 2.05746 2.17462 2.06963 2.20881 2.00474 2.06645 2.13416 2.08258 2.12527 2.03297 2.12495 2.10920 2.06876 2.10522 2.08346 2.09827 2.10145 2.09622 2.08928 2.09768 2.13607 2.11023 2.03689 1.89669 1.93020 1.92990 1.91187 1.91219 1.88295 1.88272 1.93678 1.93758 1.90504 1.90464 1.89665 -0.00210 -3.13962 -3.13785 1.04613 -1.03843 -0.00054 -2.09975 2.09887 -0.00700 -2.09300 2.07898 3.13861 1.05261 -1.05859 -3.14119 -3.13800 0.00380 -3.14067 0.00142 0.00040 -3.14069 3.14135 -0.00044 -0.00097 3.14043 0.00036 -3.14142 -3.14059 0.00081 3.14027 -0.00182 -0.00203 3.13908 -3.14159 -0.00004 0.00021 -3.14143 -0.00003 3.14155 -3.14143 0.00016 0.00012 3.14158 -3.14143 0.00003 -0.00021 3.14152 3.14139 -0.00007 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00005 -0.00011 0.00001 0.00010 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00000 0.00004 -0.00010 0.00006 -0.00002 -0.00002 0.00004 0.00002 0.00004 -0.00001 -0.00003 0.00001 -0.00003 0.00062 -0.00021 -0.00078 -0.00072 -0.00074 0.00009 0.00015 0.00013 0.00077 0.00078 0.00079 -0.00004 -0.00004 -0.00003 -0.00027 -0.00086 -0.00106 -0.00003 -0.00007 -0.00021 -0.00025 -0.00007 0.00013 0.00009 0.00029 0.00003 -0.00002 -0.00012 -0.00017 0.00006 0.00009 0.00022 0.00026 0.00007 0.00005 -0.00014 -0.00015 -0.00017 -0.00012 -0.00012 -0.00007 0.00000 -0.00002 0.00001 -0.00001 0.00015 0.00018 0.00010 0.00013 0.00000 0.00001 0.00004 -0.00004 -0.00001 -0.00003 0.00006 0.00005 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00010 -0.00003 0.00005 -0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00010 -0.00001 0.00004 0.00004 0.00026 -0.00055 -0.00026 -0.00032 -0.00028 0.00060 0.00054 0.00057 0.00129 0.00128 0.00129 0.00049 0.00048 0.00048 0.00018 0.00021 0.00026 -0.00020 -0.00015 -0.00010 -0.00006 0.00012 0.00007 0.00009 0.00004 -0.00012 0.00003 -0.00010 0.00005 0.00010 0.00005 0.00007 0.00002 -0.00009 -0.00009 -0.00003 -0.00004 0.00013 0.00012 -0.00003 -0.00003 0.00004 -0.00004 0.00005 -0.00003 -0.00009 -0.00001 -0.00008 0.00000 0.00000 -0.00002 0.00004 -0.00004 -0.00005 -0.00003 0.00003 0.00007 -0.00001 0.00000 -0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00001 -0.00004 0.00013 0.00002 -0.00006 -0.00002 0.00008 0.00002 -0.00004 0.00002 -0.00008 0.00004 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00001 0.00002 -0.00002 0.00010 -0.00008 -0.00002 0.00003 -0.00008 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00007 -0.00010 -0.00004 0.00005 0.00001 0.00088 -0.00076 -0.00104 -0.00104 -0.00103 0.00069 0.00069 0.00070 0.00206 0.00206 0.00208 0.00044 0.00044 0.00045 -0.00009 -0.00064 -0.00080 -0.00023 -0.00022 -0.00032 -0.00030 0.00005 0.00020 0.00019 0.00034 -0.00009 0.00001 -0.00022 -0.00012 0.00016 0.00015 0.00030 0.00028 -0.00002 -0.00004 -0.00018 -0.00019 -0.00004 0.00000 -0.00014 -0.00010 0.00004 -0.00006 0.00006 -0.00004 0.00007 0.00017 0.00002 0.00013 2.40870 2.56099 2.78211 2.77147 2.48973 2.71852 2.60225 1.95732 1.92550 2.71134 2.68153 2.87581 2.69346 2.65776 2.06944 2.65501 2.06637 2.67794 2.06949 2.07129 2.08029 2.09090 2.09083 2.07875 2.09028 2.09049 2.14040 2.02516 2.11762 1.99510 1.98771 2.05104 2.05744 2.17471 2.06965 2.20877 2.00476 2.06636 2.13420 2.08262 2.12522 2.03300 2.12496 2.10916 2.06877 2.10526 2.08349 2.09828 2.10142 2.09623 2.08930 2.09766 2.13617 2.11015 2.03687 1.89672 1.93012 1.92995 1.91190 1.91216 1.88295 1.88274 1.93685 1.93748 1.90500 1.90469 1.89666 -0.00122 -3.14039 -3.13889 1.04509 -1.03946 0.00015 -2.09906 2.09958 -0.00494 -2.09094 2.08106 3.13905 1.05305 -1.05814 -3.14128 -3.13864 0.00300 -3.14090 0.00120 0.00009 -3.14099 3.14139 -0.00024 -0.00078 3.14077 0.00027 -3.14141 -3.14081 0.00070 3.14043 -0.00167 -0.00173 3.13936 3.14158 -0.00008 0.00003 3.14156 -0.00007 3.14156 -3.14157 0.00006 0.00017 3.14151 -3.14137 -0.00002 -0.00015 -3.14149 3.14141 0.00006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000011 0.002943 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.927006e-08 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 1 2 2 2 3 3 5 5 5 6 6 6 7 8 8 9 9 10 10 11 13 13 13 14 14 14 12 4 13 14 4 7 12 25 26 7 8 12 9 10 15 11 16 11 17 18 19 20 21 22 23 24 1.2746 1.3552 1.4722 1.4666 1.3175 1.4386 1.377 1.0357 1.0189 1.4348 1.419 1.5218 1.4253 1.4064 1.0951 1.405 1.0935 1.4171 1.0951 1.0961 1.1008 1.1064 1.1064 1.1 1.1061 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 13 4 2 12 12 25 7 7 8 3 3 6 6 6 10 7 7 11 8 8 11 9 9 10 1 1 5 2 2 2 19 19 20 2 2 2 22 22 23 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 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 7 3 25 26 26 8 12 12 6 9 9 10 15 15 11 16 16 11 17 17 10 18 18 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 122.6342 116.0325 121.333 114.3035 113.8864 117.5192 117.8839 124.5968 118.5812 126.5557 114.8631 118.3986 122.2784 119.323 121.7689 116.4804 121.7507 120.8483 118.5312 120.6205 119.3737 120.2219 120.4044 120.1048 119.7067 120.1885 122.3877 120.9072 116.7051 108.6724 110.5924 110.5753 109.5422 109.5606 107.885 107.8718 110.9694 111.0153 109.1506 109.1278 108.67 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 4 4 4 14 14 14 4 4 4 13 13 13 7 4 4 25 25 26 26 8 8 12 12 7 7 12 12 7 7 8 8 3 3 6 6 6 6 15 15 7 7 16 16 8 8 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 4 4 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 12 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 3 3 19 20 21 19 20 21 22 23 24 22 23 24 2 6 9 1 6 1 6 3 9 3 9 10 15 10 15 1 5 1 5 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -0.1204 -179.8871 -179.7856 59.9388 -59.4979 -0.0311 -120.3066 120.2566 -0.4011 -119.92 119.117 179.829 60.3101 -60.653 -179.9771 -179.7939 0.2176 -179.9472 0.0813 0.0232 -179.9483 179.9859 -0.0253 -0.0555 179.9333 0.0207 -179.9901 -179.9427 0.0465 179.924 -0.1041 -0.1161 179.8559 180.0002 -0.0022 0.0119 180.0095 -0.002 179.9978 -179.9906 0.0091 0.007 179.999 -179.9905 0.0015 -0.0121 -180.004 179.9882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.12249999999995 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-0.15517 -0.02665 0.28386 -0.19933 -0.57270 -0.28709 0.47929 -0.33990 -0.28947 -0.06998 -0.00965 0.02234 -0.00068 -0.02035 0.03239 0.00705 -0.03031 0.03937 -0.04152 0.00033 0.01701 0.01079 -0.02184 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13249 0.85921 0.97362 0.84699 1.03640 1.25373 1.10118 0.33814 0.41215 0.27839 1.15922 0.83111 0.83527 0.64307 0.89490 1.13813 1.02675 0.05374 0.33019 0.16194 1.15963 0.83033 0.88048 0.80888 0.93696 0.95103 1.06263 0.04192 0.29808 0.17208 1.16008 0.82985 0.92061 0.84184 0.86394 0.85180 1.10400 -0.02777 0.24918 0.17049 1.15916 0.83125 0.83113 0.71048 1.13354 1.01069 0.99168 0.47393 0.25665 0.20805 1.17421 0.81385 0.75941 0.35821 0.92485 0.91325 0.82910 -0.07099 -0.11430 0.19011 1.17430 0.81374 0.76905 0.34077 0.86557 0.94418 0.80490 0.08215 -0.08137 0.19038 1.17435 0.81403 0.75449 0.53025 0.91132 0.93956 0.78238 0.07777 0.16216 0.23384 1.17434 0.81403 0.75412 0.52037 0.92159 0.92346 0.79460 0.08625 0.13896 0.23429 1.17436 0.81415 0.75478 0.50555 0.93318 0.91345 0.78462 0.15978 -0.02527 0.22802 1.17439 0.81414 0.75723 0.50844 0.91315 0.93761 0.77324 0.01735 0.11516 0.20917 1.17449 0.81395 0.79213 0.27249 0.78013 0.89699 0.83505 0.15798 0.15615 0.04733 1.17419 0.81442 0.73678 0.68064 0.93942 0.89146 0.88654 0.18934 0.15339 0.16657 1.17422 0.81438 0.73987 0.66817 0.89732 0.95311 0.85933 0.15885 0.21062 0.12003 0.51906 0.22576 0.51678 0.23684 0.52023 0.24534 0.52031 0.24599 0.51456 0.26650 0.51404 0.24473 0.50845 0.21479 0.51124 0.23273 0.51661 0.25068 0.51547 0.26640 0.49361 0.18507 0.49177 0.18242 1.1970 0.2000 3.0209 3.2556 -61.2329 -74.5899 -84.9985 1.4033 -0.7805 -9.6195 12.3742 -0.9828 -11.3914 1.4033 -0.7805 -9.6195 19.2451 -6.0723 7.3221 -16.7419 8.7925 -11.8692 -2.0824 -4.0794 26.8980 -1.4315 -2237.8083 -931.7936 -337.4888 11.8576 34.0306 -19.9277 -55.0998 -13.5437 -14.2710 -575.8491 -480.1225 -232.6671 -5.9720 -13.6515 20.2003 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 0 180.12249999999995 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.371916 0.000000 4.297105 2.240216 0.000000 5.608458 1.355228 1.317533 0.000000 2.324061 4.356630 2.682567 3.934286 0.000000 2.435810 4.707982 2.468098 3.627484 2.468918 0.000000 3.772603 3.542239 1.438597 2.316383 2.996193 1.434779 0.000000 2.779900 5.967026 3.759787 4.770004 3.719029 1.419028 2.453627 0.000000 4.902014 4.097246 2.508222 2.742035 4.416663 2.468441 1.425331 2.811681 0.000000 4.185105 6.309670 4.284902 4.991861 4.929926 2.468421 2.846622 1.406406 2.445280 0.000000 5.068163 5.501782 3.789436 4.146665 5.206329 2.848758 2.461532 2.437490 1.404958 1.417110 0.000000 1.274628 5.105608 3.025668 4.339827 1.377039 1.521786 2.641087 2.478986 3.913250 3.804507 4.364487 0.000000 6.083553 1.472211 2.682884 2.481117 3.826112 4.952756 4.121286 6.339270 5.041998 6.966627 6.404789 4.897571 0.000000 7.805727 1.466622 3.574370 2.394215 5.823128 6.000687 4.710046 7.163404 4.924862 7.304752 6.297898 6.533712 2.562026 0.000000 2.337677 6.848820 4.610573 5.723481 3.948624 2.144464 3.427205 1.095107 3.906223 2.190475 3.444222 2.578464 7.057141 8.113413 0.000000 5.880001 3.693243 2.727877 2.407903 5.087439 3.451848 2.171663 3.905095 1.093477 3.440804 2.175917 4.804234 4.880082 4.231212 4.999470 0.000000 4.801971 7.391088 5.379953 6.063721 5.872896 3.456850 3.941740 2.174348 3.438999 1.095126 2.185944 4.652981 8.061395 8.348208 2.533954 4.349379 0.000000 6.133714 6.137438 4.673554 4.799867 6.285249 3.944830 3.451193 3.433309 2.168310 2.184421 1.096079 5.460052 7.186558 6.733405 4.359024 2.505117 2.522514 0.000000 7.108390 2.101661 3.758043 3.361714 4.812595 6.053545 5.195117 7.439194 6.036047 8.041573 7.420095 5.952627 1.100838 2.595805 8.154949 5.761389 9.136691 8.149384 0.000000 5.618748 2.130130 2.691085 2.812570 3.374651 4.697336 4.045007 6.087585 5.089406 6.819334 6.388121 4.489043 1.106442 3.291979 6.727871 5.069155 7.899900 7.232169 1.803028 0.000000 5.610272 2.129910 2.686815 2.809505 3.368439 4.690747 4.040261 6.081158 5.086435 6.814168 6.384537 4.481421 1.106434 3.291489 6.720692 5.067998 7.894624 7.229458 1.803226 1.788948 0.000000 8.013055 2.085964 3.717594 2.405074 6.238268 5.971132 4.578717 6.980976 4.470342 6.911822 5.765109 6.743057 3.451692 1.100022 7.999540 3.606222 7.901543 6.047935 3.657401 4.092274 4.093209 0.000000 8.354005 2.129688 4.228718 3.137267 6.311236 6.644224 5.396662 7.827011 5.643571 7.996565 7.004167 7.096642 2.875418 1.106112 8.754956 4.956860 9.037826 7.430447 2.649191 3.374635 3.820275 1.797734 0.000000 8.347587 2.130367 4.224941 3.132967 6.308212 6.637784 5.390945 7.819597 5.637612 7.988951 6.997269 7.091101 2.878545 1.106254 8.747288 4.951990 9.029782 7.423687 2.654472 3.823929 3.376070 1.797595 1.797415 0.000000 3.228437 3.321635 1.821901 2.980341 1.035733 2.577478 2.559919 3.977472 3.958809 4.988653 4.975236 2.070498 2.855204 4.788244 4.454924 4.447717 6.019856 6.002255 3.889349 2.495608 2.490786 5.228686 5.288754 5.286874 0.000000 2.542405 5.029631 3.611743 4.799372 1.018935 3.398051 4.015117 4.533426 5.435011 5.820370 6.191848 2.060798 4.239377 6.483673 4.577612 6.097488 6.707365 7.277563 5.099200 3.717851 3.712084 7.011341 6.900861 6.898689 1.819180 0.000000 1.0437020 0.4537958 0.3175679 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 30220 LenC2= 5414 LenP2D= 18344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.66D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.215864533048 -642.638114403157 0.577750129891 -643.185876318473 -0.547761915317 -643.390302970239 -0.204426651766 -643.405799375884 -0.015496405645 -643.478488451881 -0.072689075997 -643.483250690199 -0.004762238319 -643.484443793625 -0.001193103425 -643.484588453224 -0.000144659600 -643.484600103607 -0.000011650382 -643.484601645859 -0.000001542253 -643.484620786532 -0.000019140673 -643.484619827205 0.000000959327 -643.484621153736 -0.000001326531 -643.484621141642 0.000000012093 -643.484621185744 -0.000000044102 -643.484621194393 -0.000000008649 -643.484621195342 -0.000000000949 -643.484621195402 -0.000000000060 -643.484621195410 -0.000000000008 -643.484621195 20 6.414210728813e+02 -3.245759021453e+03 1.088773977612e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.70923682e-01 7.86923743e-02 1.18852663e+00 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016966441 -0.015512759 -0.031909934 -0.004764918 0.007313695 -0.000382609 -0.025056118 -0.025325835 0.052052330 0.056874027 0.026108420 -0.048367403 -0.006705826 0.005325144 0.004816200 -0.014573744 0.003833847 0.009547613 -0.012800482 0.008839400 0.005019770 -0.009777146 -0.002366819 -0.001967783 -0.001995825 0.012548567 0.002423730 -0.012955246 0.000736872 -0.004418288 -0.003565840 0.008990538 0.001579476 0.008732027 -0.021751704 0.019723104 0.002268123 0.003903815 0.007625678 -0.003800057 -0.003789313 -0.004062673 -0.001133674 -0.005801388 -0.001721899 0.005488323 0.002422083 0.001899172 -0.006195226 0.000487680 -0.001752562 -0.002661066 0.006084673 0.000205036 0.006320666 0.000558853 0.001175403 0.001773470 -0.011682484 0.000640400 -0.004922996 -0.000088185 0.002429204 -0.002784172 0.001193199 -0.002509701 0.007296734 -0.004546150 -0.010557655 0.006420160 0.001988087 0.001408643 -0.001954374 0.004146777 0.002192618 0.003506737 -0.003617013 -0.005087871 0.056874027 0.013801813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.529220645698 -643.529264080823 -0.000043435125 -643.529264501364 -0.000000420541 -643.529264395562 0.000000105802 -643.529264830087 -0.000000434525 -643.529264833327 -0.000000003240 -643.529264834375 -0.000000001048 -643.529264834443 -0.000000000068 -643.529264834452 -0.000000000009 -643.529264834462 -0.000000000010 -643.529264834 10 6.404948512203e+02 -3.204236371467e+03 1.068407432573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 -18.709654 -14.087010 -14.084531 -14.032892 -13.989976 -9.985703 -9.953967 -9.953490 -9.945815 -9.914729 -9.908614 -9.903595 -9.902946 -9.898237 -1.000033 -0.920793 -0.868164 -0.802359 -0.775723 -0.716412 -0.694229 -0.682014 -0.651773 -0.575021 -0.567689 -0.524938 -0.510210 -0.494134 -0.469910 -0.454508 -0.450447 -0.442517 -0.409187 -0.394274 -0.390691 -0.390210 -0.375811 -0.374415 -0.372721 -0.347243 -0.345676 -0.333076 -0.311607 -0.309990 -0.299644 -0.258111 -0.223266 -0.212548 -0.204632 -0.195277 -0.184716 -0.094536 -0.055155 -0.009917 0.029789 0.052521 0.067572 0.078035 0.100401 0.102900 0.115082 0.120135 0.126758 0.127724 0.129662 0.140503 0.145621 0.165251 0.168135 0.175089 0.186030 0.197504 0.197840 0.210878 0.219934 0.237428 0.240258 0.250823 0.269178 0.269493 0.273756 0.280103 0.298621 0.306752 0.310330 0.327056 0.336334 0.338282 0.343291 0.363368 0.371690 0.382012 0.382192 0.392369 0.396727 0.411873 0.430973 0.434572 0.436059 0.440744 0.464517 0.484957 0.490523 0.521218 0.522412 0.525525 0.535035 0.560263 0.574534 0.606579 0.620233 0.625247 0.646421 0.650129 0.664542 0.688837 0.695958 0.714227 0.764296 0.798959 0.803700 0.827728 0.857049 0.878873 0.883939 0.932165 0.963233 0.974596 0.995131 1.003401 1.008435 1.013183 1.038708 1.052933 1.062132 1.076682 1.112215 1.133917 1.153376 1.163414 1.181415 1.242554 1.300296 1.306248 1.361047 1.436544 1.475315 1.476810 1.505208 1.717118 22.274397 22.483882 22.514727 22.533353 22.579600 22.595533 22.678870 22.688916 22.780791 31.333981 31.485268 31.512820 31.564158 41.582496 29.117960 22.047357 22.047017 22.045100 22.044600 15.958129 15.957485 15.957429 15.955125 15.954059 15.955776 15.954347 15.955631 15.954179 2.078364 2.464060 1.997592 2.122596 1.584253 1.754206 1.479050 1.646266 1.739429 1.741420 1.534440 1.544128 1.627456 1.357797 1.374866 1.117993 1.529077 1.396253 1.329481 1.456485 1.433642 1.022642 1.232485 1.242011 1.218751 1.347205 1.796997 2.021361 1.220924 1.676315 1.617090 1.400671 1.229085 2.035923 1.946236 1.657799 2.368878 1.992129 1.584512 1.736559 1.967793 1.550306 1.323191 1.462286 1.530140 1.492074 1.542214 1.028434 1.896373 1.063890 1.153144 1.254563 1.301785 1.574467 0.731330 1.504224 1.574062 1.299155 1.644018 2.205991 1.515709 1.685449 1.489512 1.633839 1.825030 1.334492 1.269204 1.518684 1.466492 1.644998 1.293490 2.746997 1.389103 1.853068 1.953537 2.051772 2.353910 1.485039 2.138757 2.026942 1.581511 2.305399 2.052218 1.524039 2.284154 1.735713 2.404112 2.171351 1.833430 1.924106 2.777886 2.454967 1.802708 2.503630 2.548636 1.990634 3.127597 1.990960 2.142983 2.395860 2.061915 2.412245 2.597379 2.646948 2.296935 2.525827 2.666520 2.737297 3.043265 2.764709 2.962094 2.975402 2.836932 2.895759 2.907270 2.818046 2.494137 2.761765 2.754485 2.739118 2.752700 2.538670 2.729999 2.786244 2.641750 2.691699 2.878147 2.800984 3.376698 2.879070 3.069190 3.744297 3.370214 3.313021 4.126630 5.106904 57.414574 57.393123 57.405529 57.394934 57.403209 57.403070 57.396020 57.398055 57.382173 80.106827 80.059736 80.072360 80.049157 105.844665 6.404948512203D+02 PT4565S 2017-06-23T20:51:19.000+02:00 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.232298 -0.074320 -0.142009 0.035980 -0.606567 0.222290 0.096329 -0.380155 -0.362014 -0.242637 -0.219876 0.073305 -0.632749 -0.595907 0.255183 0.246387 0.234428 0.233702 0.218945 0.241236 0.276753 0.256026 0.232710 0.218135 0.321314 0.325809 0.00000 -9.98570 -9.95397 -9.95349 -9.94581 -9.91473 -9.90861 -9.90359 -9.90295 -9.89824 -1.00003 -0.92079 -0.86816 -0.80236 -0.77572 -0.71641 -0.69423 -0.68201 -0.65177 -0.57502 -0.56769 -0.52494 -0.51021 -0.49413 -0.46991 -0.45451 -0.45045 -0.44252 -0.40919 -0.39427 -0.39069 -0.39021 -0.37581 -0.37442 -0.37272 -0.34724 -0.34568 -0.33308 -0.31161 -0.30999 -0.29964 -0.25811 -0.22327 -0.21255 -0.20463 -0.19528 -0.18472 -0.09454 -0.05515 -0.00992 0.02979 0.05252 0.06757 0.07803 0.10040 0.10290 0.11508 0.12014 0.12676 0.12772 0.12966 0.14050 0.14562 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85922 0.97035 0.85801 1.14481 1.17943 1.05454 0.33843 0.36249 0.39727 1.15926 0.83109 0.83694 0.65662 0.90756 0.97224 1.16175 0.04018 0.09580 0.37888 1.15975 0.83023 0.87689 0.84121 0.91079 1.06265 0.93097 0.05867 0.22261 0.34233 1.16007 0.82995 0.91513 0.85316 0.84527 1.10449 0.85588 -0.03152 0.23669 0.25861 1.15916 0.83117 0.82657 0.75488 0.98170 1.01360 1.14049 0.19140 0.23991 0.52089 1.17436 0.81390 0.75287 0.49016 0.92321 0.88308 0.79223 -0.10984 -0.04868 0.22032 1.17439 0.81390 0.76243 0.39179 0.83424 0.92736 0.80842 -0.00544 -0.04385 0.20084 1.17440 0.81401 0.75609 0.56671 0.93155 0.93483 0.74103 0.11978 0.08504 0.20919 1.17435 0.81409 0.75258 0.52823 0.94015 0.90875 0.77534 0.05764 0.11886 0.23117 1.17440 0.81415 0.75459 0.53320 0.93745 0.90613 0.76556 0.13429 -0.00756 0.23359 1.17443 0.81413 0.75656 0.53071 0.91607 0.92786 0.75693 -0.03014 0.12682 0.23815 1.17456 0.81404 0.79131 0.22871 0.84608 0.88887 0.74330 0.05700 0.13289 0.17261 1.17424 0.81442 0.73689 0.69290 0.94460 0.79843 0.95078 0.20533 0.09232 0.21708 1.17425 0.81444 0.73902 0.68605 0.88450 0.85586 0.95220 0.14426 0.15096 0.19739 0.50744 0.20901 0.51274 0.22652 0.51555 0.25358 0.51582 0.25823 0.51081 0.25971 0.50593 0.23656 0.50591 0.23659 0.50722 0.22797 0.51010 0.25425 0.51006 0.25419 0.46642 0.13939 0.49168 0.20115 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.297070 -0.040327 -0.236098 -0.027740 -0.659766 0.108378 0.135902 -0.332640 -0.301168 -0.245798 -0.211524 0.150622 -0.627006 -0.598929 0.283550 0.260742 0.230870 0.225944 0.229486 0.257508 0.257494 0.264812 0.235651 0.235750 0.394186 0.307169 0.00000 2.88578813e+00 1.33983205e+00 -1.89520982e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3349 3.4055 -0.4817 8.1013 -64.0706 -84.9842 -85.6407 -12.0358 4.7240 -0.6511 14.1612 -6.7524 -7.4088 -12.0358 4.7240 -0.6511 96.8000 58.1253 -18.7355 54.0345 54.6741 -14.4372 17.0891 7.3977 -14.6062 -8.0483 -2492.4918 -1311.4480 -187.0146 -193.6234 6.4937 -302.5598 131.7341 -38.4988 155.5390 -744.0253 -536.7989 -254.6847 54.1407 31.8553 -56.1300 0 -643.5292648 3.728E-9 1.103E-5 10.5285203,-5.0202245,-5.5082958,-8.9483597,3.5121792,-0.4840422 C01 [X(C9H12N4O1)] 2.8857881 1.3398321 -0.189521 @ -0.000007972 0.000004473 -0.000001223 -0.000008397 0.000018466 0.000027691 -0.000017946 0.000016705 0.000013525 0.000020792 -0.000018071 -0.000031594 0.000016412 -0.000007338 0.000006710 -0.000014605 0.000022561 -0.000009901 -0.000012408 -0.000018962 -0.000005114 0.000006482 -0.000022492 0.000005904 0.000016745 -0.000003493 -0.000001403 0.000005775 0.000015209 -0.000005409 -0.000017221 -0.000002115 -0.000007615 -0.000001988 -0.000019324 0.000016472 0.000015456 -0.000005701 0.000005448 0.000001175 -0.000000826 0.000008615 0.000002140 0.000001577 0.000002090 -0.000002174 -0.000002804 -0.000004391 0.000000009 0.000000201 -0.000004739 -0.000002723 -0.000002474 -0.000006083 0.000002043 0.000001545 0.000004091 -0.000009820 -0.000000001 0.000001156 0.000004574 0.000003269 0.000001743 -0.000001572 0.000001318 -0.000000308 -0.000003112 0.000002527 -0.000011413 -0.000000913 -0.000009183 -0.000007304 0.000015032 0.000020934 -0.000006459 -0.000005782 0.000004000 0.000009512 180.12249999999995 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000097612 EM64L-G09RevD.01 23-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H12N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.12249999999995 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18745.inp" -scrdir="/scratch/" chk=000097612-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097612 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 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 (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| 0.000148 0.000038 0.012618 0.004093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.124365e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 851.8048004135 164 384 164 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 180.12249999999995 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.371916 0.000000 4.297106 2.240216 0.000000 5.608458 1.355228 1.317533 0.000000 2.324060 4.356630 2.682566 3.934286 0.000000 2.435810 4.707983 2.468099 3.627485 2.468917 0.000000 3.772603 3.542239 1.438597 2.316384 2.996192 1.434779 0.000000 2.779902 5.967026 3.759788 4.770005 3.719030 1.419029 2.453627 0.000000 4.902015 4.097246 2.508222 2.742035 4.416663 2.468442 1.425332 2.811681 0.000000 4.185106 6.309670 4.284902 4.991861 4.929925 2.468421 2.846622 1.406406 2.445280 0.000000 5.068164 5.501781 3.789437 4.146665 5.206328 2.848758 2.461533 2.437490 1.404959 1.417110 0.000000 1.274628 5.105608 3.025668 4.339828 1.377039 1.521786 2.641086 2.478986 3.913251 3.804507 4.364487 0.000000 6.083552 1.472211 2.682883 2.481117 3.826112 4.952756 4.121286 6.339270 5.041997 6.966627 6.404789 4.897571 0.000000 7.805727 1.466622 3.574370 2.394215 5.823128 6.000688 4.710046 7.163405 4.924862 7.304752 6.297899 6.533712 2.562026 0.000000 2.337678 6.848821 4.610574 5.723482 3.948623 2.144464 3.427205 1.095108 3.906224 2.190476 3.444223 2.578464 7.057141 8.113413 0.000000 5.880002 3.693242 2.727877 2.407902 5.087439 3.451848 2.171664 3.905095 1.093477 3.440804 2.175917 4.804233 4.880082 4.231212 4.999470 0.000000 4.801972 7.391088 5.379954 6.063721 5.872896 3.456850 3.941740 2.174348 3.439000 1.095126 2.185944 4.652981 8.061395 8.348208 2.533954 4.349379 0.000000 6.133715 6.137438 4.673554 4.799867 6.285248 3.944830 3.451193 3.433308 2.168310 2.184421 1.096079 5.460052 7.186558 6.733405 4.359025 2.505117 2.522515 0.000000 7.108390 2.101661 3.758042 3.361714 4.812596 6.053545 5.195117 7.439194 6.036046 8.041573 7.420095 5.952627 1.100838 2.595805 8.154949 5.761388 9.136691 8.149384 0.000000 5.618747 2.130131 2.691084 2.812570 3.374651 4.697336 4.045008 6.087585 5.089406 6.819334 6.388121 4.489043 1.106442 3.291980 6.727872 5.069155 7.899900 7.232169 1.803028 0.000000 5.610272 2.129910 2.686814 2.809505 3.368440 4.690748 4.040261 6.081158 5.086435 6.814168 6.384537 4.481421 1.106434 3.291489 6.720692 5.067997 7.894625 7.229458 1.803225 1.788948 0.000000 8.013054 2.085964 3.717594 2.405074 6.238267 5.971132 4.578717 6.980976 4.470341 6.911821 5.765108 6.743057 3.451692 1.100022 7.999540 3.606222 7.901543 6.047934 3.657401 4.092274 4.093208 0.000000 8.354006 2.129688 4.228718 3.137267 6.311236 6.644225 5.396663 7.827012 5.643571 7.996565 7.004168 7.096643 2.875418 1.106113 8.754957 4.956860 9.037826 7.430447 2.649191 3.374635 3.820276 1.797734 0.000000 8.347587 2.130367 4.224941 3.132967 6.308212 6.637785 5.390946 7.819597 5.637612 7.988951 6.997270 7.091101 2.878545 1.106254 8.747289 4.951990 9.029782 7.423687 2.654472 3.823930 3.376069 1.797596 1.797415 0.000000 3.228437 3.321635 1.821900 2.980341 1.035733 2.577478 2.559919 3.977473 3.958808 4.988653 4.975236 2.070499 2.855204 4.788244 4.454924 4.447716 6.019856 6.002254 3.889349 2.495608 2.490786 5.228685 5.288754 5.286874 0.000000 2.542405 5.029631 3.611743 4.799372 1.018936 3.398051 4.015117 4.533427 5.435011 5.820370 6.191848 2.060798 4.239377 6.483673 4.577612 6.097487 6.707365 7.277564 5.099200 3.717851 3.712084 7.011341 6.900861 6.898689 1.819181 0.000000 C9H12N4O 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 0 180.12249999999995 AuxInfo=1/0/N:13,14,10,11,8,9,6,7,12,5,3,4,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1/rA:26O1NN2N2NC3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;s2s3;;;s3s6;s6;s7;s8;s9s10;s1s5s6;s2;s2;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0437019 0.4537958 0.3175679 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= 5886 NPrTT= 30220 LenC2= 5414 LenP2D= 18344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.66D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -643.236724489929 -642.584104897219 0.652619592710 -643.147457761101 -0.563352863882 -643.232638065843 -0.085180304741 -643.489662138777 -0.257024072934 -643.517949468926 -0.028287330149 -643.528239081085 -0.010289612159 -643.529110986755 -0.000871905670 -643.529200300827 -0.000089314072 -643.529235665395 -0.000035364568 -643.529238685804 -0.000003020409 -643.529262717807 -0.000024032002 -643.529262571500 0.000000146307 -643.529262896535 -0.000000325035 -643.529262920643 -0.000000024108 -643.529262954340 -0.000000033697 -643.529262957252 -0.000000002912 -643.529262957545 -0.000000000294 -643.529262957599 -0.000000000054 -643.529262957606 -0.000000000006 -643.529262958 20 6.404948080802e+02 -3.204236326193e+03 1.068407454742e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790951. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 8.67D+02 2.55D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 3.58D+02 3.07D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 1.23D+00 1.51D-01. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 3.93D-04 1.94D-03. 56 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 5.69D-08 2.51D-05. 9 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 6.99D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 1.11D-15 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 379 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.119 -12.152 150.501 0.045 0.000 61.130 510.489 -8.415 283.724 0.246 0.054 92.440 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1124.800S 2017-06-23T20:56:09.000+02:00 -18.70966 -14.08701 -14.08453 -14.03289 -13.98998 -9.98570 -9.95397 -9.95349 -9.94581 -9.91473 -9.90861 -9.90359 -9.90294 -9.89823 -1.00003 -0.92080 -0.86816 -0.80236 -0.77572 -0.71641 -0.69423 -0.68201 -0.65177 -0.57502 -0.56769 -0.52494 -0.51021 -0.49413 -0.46991 -0.45451 -0.45045 -0.44252 -0.40919 -0.39427 -0.39069 -0.39021 -0.37581 -0.37442 -0.37272 -0.34724 -0.34568 -0.33308 -0.31161 -0.30999 -0.29964 -0.25811 -0.22327 -0.21255 -0.20463 -0.19527 -0.18472 -0.09454 -0.05515 -0.00992 0.02979 0.05252 0.06757 0.07803 0.10040 0.10289 0.11508 0.12013 0.12676 0.12773 0.12966 0.14051 0.14562 0.16525 0.16815 0.17510 0.18603 0.19752 0.19784 0.21088 0.21994 0.23743 0.24026 0.25082 0.26917 0.26949 0.27381 0.28010 0.29863 0.30681 0.31037 0.32706 0.33637 0.33827 0.34329 0.36337 0.37169 0.38201 0.38218 0.39237 0.39671 0.41186 0.43097 0.43451 0.43607 0.44074 0.46453 0.48494 0.49054 0.52120 0.52239 0.52551 0.53507 0.56026 0.57453 0.60656 0.62023 0.62526 0.64644 0.65013 0.66454 0.68884 0.69593 0.71419 0.76428 0.79892 0.80370 0.82774 0.85705 0.87888 0.88395 0.93217 0.96327 0.97460 0.99514 1.00343 1.00844 1.01319 1.03870 1.05298 1.06216 1.07668 1.11222 1.13391 1.15338 1.16343 1.18144 1.24255 1.30031 1.30628 1.36105 1.43652 1.47531 1.47680 1.50520 1.71713 22.27440 22.48388 22.51473 22.53335 22.57960 22.59554 22.67888 22.68892 22.78079 31.33398 31.48527 31.51282 31.56416 41.58249 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 O N N N N C C C C C C C C C H H H H H H H H H H H H -0.297078 -0.040404 -0.236132 -0.027754 -0.659844 0.108413 0.136118 -0.332641 -0.301382 -0.245757 -0.211562 0.150623 -0.627022 -0.598884 0.283546 0.260826 0.230855 0.225960 0.229500 0.257519 0.257504 0.264809 0.235647 0.235750 0.394219 0.307172 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 O N N N N C C C C C C C C C -0.297078 -0.040404 -0.236132 -0.027754 0.041547 0.108413 0.136118 -0.049096 -0.040556 -0.014902 0.014397 0.150623 0.117501 0.137323 0.00000 -3.09658261e+00 -7.54782379e-01 -2.40850995e-03 2.31118705e+02 -1.21516268e+01 1.50500801e+02 4.50316705e-02 -3.08457257e-04 6.11300214e+01 -10.1616 0.0002 0.0003 0.0003 0.6582 5.7134 25.7974 65.6556 82.8705 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 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 25.7921 65.6505 82.8625 95.5077 111.5449 144.8787 174.5523 213.3894 236.4903 256.1808 314.7506 315.6729 382.7430 383.1033 426.6695 427.7144 491.1382 536.0411 588.6723 589.0796 599.3857 633.2714 690.7203 732.9870 773.2946 789.2845 819.4342 845.5300 898.2470 901.4194 985.9399 1007.3648 1036.1450 1038.3157 1056.0113 1081.2102 1084.8945 1120.1616 1128.0194 1147.8322 1168.4266 1194.2911 1253.7237 1296.1852 1325.6768 1346.5326 1357.4109 1383.8415 1417.8876 1431.0280 1441.3719 1448.8376 1465.1200 1468.9442 1483.2227 1491.3779 1558.8510 1571.1426 1597.2640 1619.3168 2971.8211 2977.5046 3051.1716 3051.2997 3118.4021 3126.9630 3129.2447 3146.7647 3162.6644 3173.1276 3243.1171 3615.4615 3.1667 3.8468 2.2139 4.1805 2.5391 3.0270 1.1314 2.0871 4.9068 3.8172 4.7216 4.5742 6.9497 4.7534 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