Gaussian 09 GINC-KIMIK2075 CBGUSER 000126202 EM64L-G09RevD.01 1-Jul-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 134.07240000000002 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2037.inp" -scrdir="/scratch/" chk=000126202.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 000126202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 5 5 5 6 6 7 7 8 9 10 10 10 4 4 4 6 9 8 16 17 7 10 8 11 9 12 13 14 15 1.2549 1.255 1.4019 1.3706 1.3704 1.3491 1.0157 1.0156 1.3773 1.4784 1.4168 1.0818 1.3775 1.0826 1.0961 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 1 1 2 8 8 16 3 3 7 6 6 8 5 5 7 3 3 8 6 6 6 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 9 9 2 3 3 16 17 17 7 10 10 8 11 11 7 9 9 8 12 12 13 14 15 14 15 15 125.8578 124.5615 109.5807 126.4954 116.7495 116.7551 122.6083 122.5169 114.8748 107.8391 122.5219 129.639 107.3717 125.5987 127.0296 126.5392 126.0831 107.3778 107.8307 121.6348 130.5334 110.2283 111.3545 111.8877 106.8451 106.6421 109.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 9 4 4 9 9 4 4 6 6 16 16 17 17 3 3 10 10 3 3 3 7 7 7 6 6 11 11 5 5 7 7 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 1 2 1 2 7 10 7 10 8 12 8 12 7 9 7 9 8 11 8 11 13 14 15 13 14 15 5 9 5 9 3 12 3 12 -149.9606 30.0168 29.9955 -150.0271 -179.9894 0.0016 0.0489 -179.96 -179.9995 0.3386 -0.0373 -179.6991 -179.9945 0.005 -0.0018 179.9978 -0.0408 179.9763 179.969 -0.0139 169.6041 -71.9928 51.1166 -10.407 107.9961 -128.8945 -179.982 0.0183 0.0005 -179.9991 -179.9884 -0.3672 0.0112 179.6324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2661 LenP2D= 9763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.57D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00929 0.01661 0.01796 0.02071 0.02175 0.02221 0.02230 0.02320 0.02365 0.03743 0.07153 0.07341 0.09794 0.15078 0.15904 0.16000 0.16004 0.16041 0.16099 0.16309 0.23462 0.24639 0.24845 0.24962 0.25519 0.25890 0.33794 0.34101 0.34278 0.35633 0.35656 0.36251 0.38619 0.41475 0.41809 0.45012 0.45040 0.45091 0.48598 0.50536 0.53443 0.55045 0.76078 0.81748 RFO step: Lambda=-3.19218966D-07. 1 2 3 0.00147316 0.00000191 0.00000000 0.00000192 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.43732 2.43908 2.69155 2.69991 2.67289 2.62230 1.91841 1.91740 2.62430 2.83385 2.76057 2.05963 2.64007 2.04843 2.08426 2.08670 2.08610 2.21248 2.12644 1.94425 2.20683 2.02143 2.05492 2.11328 2.10440 2.06550 1.83630 2.19178 2.25510 1.90918 2.17165 2.20235 2.17379 2.22815 1.88124 1.85380 2.10948 2.31991 1.89266 1.95735 1.95810 1.89803 1.89967 1.85655 3.13695 -0.00595 0.00127 3.14156 -3.13737 0.00261 -0.00117 3.13880 3.13756 -0.00324 0.00106 -3.13974 3.13961 -0.00008 -0.00489 3.13861 0.00082 -3.14076 -3.13908 0.00254 3.13652 -1.05048 1.03783 -0.00709 2.08910 -2.10578 -3.14022 -0.00020 0.00135 3.14137 3.13944 -0.00308 -0.00051 3.14015 0.00005 0.00007 0.00020 0.00000 -0.00005 0.00008 -0.00001 0.00000 0.00006 0.00000 -0.00003 0.00001 0.00005 0.00000 0.00000 -0.00005 0.00004 0.00009 -0.00012 0.00002 0.00005 -0.00010 0.00006 -0.00002 -0.00002 0.00003 -0.00002 0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00003 0.00001 0.00001 0.00023 0.00024 0.00063 -0.00010 -0.00007 0.00008 0.00000 -0.00003 0.00001 0.00007 -0.00016 -0.00003 -0.00004 -0.00002 0.00002 -0.00021 0.00014 0.00017 -0.00025 0.00008 -0.00014 -0.00003 0.00017 -0.00020 -0.00014 0.00034 -0.00004 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00008 -0.00009 0.00016 -0.00007 -0.00009 0.00016 -0.00008 0.00051 -0.00041 -0.00009 0.00124 0.00269 0.00041 0.00186 -0.00033 0.00054 0.00043 0.00130 0.00056 0.00006 -0.00015 -0.00065 0.00082 0.00025 0.00075 0.00018 -0.00052 0.00020 -0.00144 -0.00072 0.00088 0.00156 0.00150 0.00196 0.00264 0.00259 -0.00002 0.00045 -0.00076 -0.00029 0.00032 0.00090 -0.00017 0.00041 -0.00009 -0.00007 0.00010 -0.00006 -0.00011 0.00011 -0.00004 0.00001 0.00015 -0.00007 0.00004 0.00004 0.00019 0.00002 -0.00001 -0.00005 0.00011 0.00009 -0.00016 0.00009 0.00043 -0.00034 -0.00009 0.00000 0.00000 0.00000 -0.00002 0.00010 -0.00007 -0.00001 -0.00003 0.00003 0.00006 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00006 0.00012 -0.00031 0.00014 -0.00013 0.00012 0.00140 0.00086 -0.00029 -0.00083 -0.00116 -0.00056 0.00038 0.00098 0.00078 0.00079 -0.00067 -0.00067 0.00071 0.00032 0.00084 0.00045 0.00006 -0.00043 -0.00057 -0.00106 0.00043 0.00072 0.00074 0.00117 0.00147 0.00148 -0.00080 -0.00047 -0.00030 0.00003 0.00102 0.00101 0.00068 0.00068 0.00014 0.00016 0.00072 -0.00017 -0.00018 0.00019 -0.00003 -0.00002 0.00016 -0.00001 -0.00012 0.00001 0.00015 0.00000 0.00001 -0.00026 0.00024 0.00026 -0.00042 0.00016 0.00029 -0.00037 0.00008 -0.00020 -0.00014 0.00034 -0.00007 0.00012 -0.00005 -0.00003 -0.00001 0.00004 0.00004 -0.00006 0.00002 -0.00009 0.00015 -0.00006 -0.00003 0.00028 -0.00040 0.00065 -0.00054 0.00003 0.00264 0.00355 0.00012 0.00103 -0.00149 -0.00002 0.00081 0.00228 0.00134 0.00085 -0.00083 -0.00132 0.00153 0.00057 0.00159 0.00063 -0.00047 -0.00023 -0.00201 -0.00178 0.00130 0.00228 0.00224 0.00314 0.00411 0.00407 -0.00082 -0.00002 -0.00105 -0.00026 0.00133 0.00191 0.00050 0.00108 2.43746 2.43924 2.69227 2.69974 2.67271 2.62249 1.91838 1.91738 2.62446 2.83384 2.76045 2.05964 2.64022 2.04843 2.08427 2.08644 2.08634 2.21274 2.12603 1.94441 2.20712 2.02107 2.05500 2.11308 2.10426 2.06584 1.83624 2.19190 2.25505 1.90915 2.17164 2.20240 2.17383 2.22809 1.88127 1.85371 2.10963 2.31984 1.89264 1.95764 1.95771 1.89869 1.89913 1.85658 3.13959 -0.00239 0.00139 -3.14059 -3.13886 0.00259 -0.00036 3.14108 3.13890 -0.00239 0.00023 -3.14106 3.14114 0.00049 -0.00329 3.13924 0.00035 -3.14099 -3.14109 0.00076 3.13782 -1.04820 1.04006 -0.00395 2.09321 -2.10171 -3.14103 -0.00022 0.00030 3.14111 3.14077 -0.00117 -0.00001 3.14123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000200 0.000041 0.006578 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.129746e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 5 5 5 6 6 7 7 8 9 10 10 10 4 4 4 6 9 8 16 17 7 10 8 11 9 12 13 14 15 1.2898 1.2907 1.4243 1.4287 1.4144 1.3877 1.0152 1.0146 1.3887 1.4996 1.4608 1.0899 1.3971 1.084 1.1029 1.1042 1.1039 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 6 1 1 2 8 8 16 3 3 7 6 6 8 5 5 7 3 3 8 6 6 6 13 13 14 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 6 9 9 2 3 3 16 17 17 7 10 10 8 11 11 7 9 9 8 12 12 13 14 15 14 15 15 126.7658 121.8363 111.3972 126.442 115.8196 117.7383 121.0819 120.5735 118.3444 105.2123 125.5797 129.208 109.388 124.4263 126.1856 124.5491 127.6635 107.7873 106.2151 120.864 132.9208 108.4416 112.148 112.1909 108.7493 108.8432 106.3724 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 9 4 4 9 9 4 4 6 6 16 16 17 17 3 3 10 10 3 3 3 7 7 7 6 6 11 11 5 5 7 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 1 2 1 2 7 10 7 10 8 12 8 12 7 9 7 9 8 11 8 11 13 14 15 13 14 15 5 9 5 9 3 12 3 179.7337 -0.3407 0.0726 -180.0019 -179.7579 0.1494 -0.0671 179.8402 179.7689 -0.1856 0.0604 -179.894 179.8866 -0.0045 -0.28 179.8288 0.0467 -179.9521 -179.8559 0.1453 179.7095 -60.1879 59.463 -0.4061 119.6966 -120.6525 -179.9212 -0.0117 0.0776 179.9871 179.8767 -0.1767 -0.0292 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.241231 0.000000 2.263533 2.263698 0.000000 1.254885 1.255003 1.401875 0.000000 5.200647 5.749412 3.528749 4.827952 0.000000 3.509283 2.829349 1.370568 2.468742 3.560323 0.000000 4.437807 4.127656 2.220818 3.580575 2.470513 1.377315 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13269 0.85885 0.98953 0.90955 1.33064 0.92381 1.06164 0.40815 0.21186 0.35132 1.13268 0.85886 0.98801 0.91433 1.15017 1.11240 1.05866 0.31638 0.29473 0.35205 1.15917 0.83093 0.84312 0.66236 0.90558 1.03225 1.16564 0.01405 0.07754 0.38980 1.15955 0.83073 0.90471 0.51184 0.94373 0.98419 1.02330 0.20580 0.10895 0.25157 1.15896 0.83145 0.81183 0.72044 0.96344 0.98499 1.23257 0.18097 0.21551 0.55247 1.17429 0.81419 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AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.303723 0.000000 2.300513 2.325043 0.000000 1.289773 1.290703 1.424305 0.000000 5.213448 5.930242 3.606158 4.915259 0.000000 3.658965 2.880210 1.428729 2.550671 3.654352 0.000000 4.505945 4.202639 2.238539 3.626981 2.521675 1.388721 0.000000 4.091399 4.562759 2.248557 3.611465 1.387661 2.325826 1.460828 0.000000 2.732459 3.629557 1.414431 2.480850 2.499303 2.348704 2.309269 1.397065 0.000000 4.431893 2.816171 2.604473 3.154744 5.073512 1.499606 2.609647 3.796441 3.790949 0.000000 5.581028 5.076204 3.294120 4.644188 2.903234 2.197234 1.089908 2.280781 3.360111 2.964540 0.000000 2.450098 4.013608 2.179157 2.736150 2.998658 3.364487 3.381935 2.278021 1.083983 4.740820 4.412265 0.000000 5.474031 3.915381 3.472438 4.214932 5.239772 2.124083 2.726543 4.127014 4.458431 1.102941 2.647578 5.488137 0.000000 4.443342 2.623515 2.960004 3.191490 5.694324 2.171801 3.331592 4.397539 4.223421 1.104236 3.726369 5.079101 1.794088 0.000000 4.438409 2.611600 2.956120 3.184818 5.699207 2.172084 3.336607 4.401307 4.223340 1.103916 3.733766 5.078264 1.794881 1.767818 0.000000 5.307965 6.388157 4.091515 5.254717 1.015178 4.424187 3.435774 2.100174 2.775494 5.895452 3.909807 2.898867 6.161296 6.466017 6.469739 0.000000 6.126807 6.617694 4.328369 5.705816 1.014644 4.072733 2.752020 2.094618 3.394363 5.357716 2.733998 3.994053 5.314367 6.028059 6.035439 1.743032 0.000000 2.2597758 1.0633528 0.7263696 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= 113 113 113 113 113 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2775 NPrTT= 14427 LenC2= 2653 LenP2D= 9688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.77D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.257649770358 -508.345369937054 -0.087720166697 -508.426588631996 -0.081218694941 -506.991077352064 1.435511279932 -508.602274753880 -1.611197401817 -508.439167538448 0.163107215432 -508.645308308121 -0.206140769673 -508.670228421965 -0.024920113843 -508.677055846473 -0.006827424509 -508.677734768797 -0.000678922324 -508.677750304120 -0.000015535323 -508.677752125974 -0.000001821854 -508.677785483364 -0.000033357391 -508.677785522220 -0.000000038855 -508.677785496972 0.000000025247 -508.677785606717 -0.000000109745 -508.677785633418 -0.000000026701 -508.677785634198 -0.000000000779 -508.677785634259 -0.000000000061 -508.677785634295 -0.000000000036 -508.677785634296 -0.000000000002 -508.677785634 21 5.073191838599e+02 -2.258563136167e+03 7.081900948045e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22506457. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17054986e+00 -4.75848637e-01 -5.33183775e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.005689035 0.040262494 0.011567420 0.030239208 -0.027784822 -0.014859304 0.001705888 0.004711034 -0.003001554 -0.012824552 -0.003400132 0.003038831 -0.044008854 0.013414219 -0.002385945 0.006080966 -0.041254811 -0.000916906 -0.001186284 -0.019960130 0.002663606 0.006218688 0.009428234 -0.000349967 -0.005038758 0.046407022 -0.000196616 -0.001935725 -0.014013993 0.001763031 -0.001773468 -0.004434152 0.001138301 0.000659115 0.001958680 0.000983712 -0.005175771 -0.002626861 0.001548271 0.007027129 -0.000426226 -0.002534202 0.007700830 0.000151587 0.001356646 0.003938186 0.000775411 0.000283939 0.002684367 -0.003207554 -0.000099263 0.046407022 0.014625500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -508.695632218561 -508.695654911017 -0.000022692457 -508.695653919184 0.000000991833 -508.695655096724 -0.000001177540 -508.695655097091 -0.000000000367 -508.695655126969 -0.000000029878 -508.695655131917 -0.000000004948 -508.695655132291 -0.000000000374 -508.695655132331 -0.000000000040 -508.695655132324 0.000000000007 -508.695655132 10 5.065019956866e+02 -2.235011291056e+03 6.970266277735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22504738. IVT= 58940 IEndB= 58940 NGot= 402653184 MDV= 381106955 LenX= 381106955 LenY= 381093518 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= 6555 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 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 -18.796230 -18.795261 -14.230740 -14.102110 -14.024741 -9.963421 -9.963352 -9.927638 -9.914389 -9.906749 -1.121451 -0.958552 -0.927629 -0.849416 -0.761433 -0.708270 -0.635879 -0.623083 -0.550325 -0.520288 -0.499116 -0.482266 -0.466320 -0.455666 -0.436347 -0.410772 -0.391445 -0.379395 -0.364414 -0.355681 -0.345032 -0.299253 -0.266742 -0.262571 -0.236961 -0.220261 -0.175482 -0.115008 -0.012235 0.023353 0.036305 0.038331 0.088880 0.090470 0.111588 0.126334 0.138281 0.140199 0.155983 0.168829 0.172535 0.187529 0.200412 0.242810 0.245131 0.252126 0.261576 0.281805 0.302322 0.315280 0.335771 0.337452 0.353476 0.368370 0.373216 0.403454 0.417178 0.419127 0.443221 0.464017 0.470632 0.475170 0.530731 0.532974 0.554007 0.611377 0.619511 0.625998 0.626148 0.680454 0.681941 0.750949 0.752347 0.772040 0.801621 0.865794 0.869348 0.903809 0.923934 0.949918 0.968384 0.976145 1.049594 1.079836 1.100811 1.125329 1.184245 1.225913 1.298216 1.337569 1.402825 1.426981 1.602382 1.793663 22.331276 22.465333 22.606793 22.641676 22.717989 31.220622 31.434595 31.479301 41.462263 41.576119 29.116737 29.116489 22.049561 22.044948 22.047279 15.957829 15.957531 15.955354 15.954533 15.956098 2.448521 2.790993 2.011691 1.937128 1.900209 1.597613 1.796158 1.838959 1.607147 1.821701 2.094401 1.662775 1.468033 1.965121 2.203846 1.499824 1.152493 1.370678 1.386715 1.148674 1.350545 1.588003 2.392160 2.456519 2.576518 1.411175 1.617036 2.617104 1.881859 3.586125 1.650498 1.325153 1.311240 1.302856 1.334417 2.149166 1.731693 1.934015 1.328937 2.226683 0.950565 1.591753 1.995164 1.407210 2.012488 1.278501 1.855760 1.361656 1.371067 1.532854 1.463422 2.135240 2.114159 2.026918 1.487602 2.802630 2.155414 1.560884 2.079167 2.620797 2.035284 2.590416 1.932233 2.437549 2.656183 2.662138 1.790104 2.563669 2.289930 2.640616 2.600909 2.276457 2.624811 2.380372 2.698253 2.902359 2.872010 2.890937 3.003314 2.972407 2.761757 2.847263 2.770705 2.536474 2.668376 2.911272 3.244225 2.949281 2.656244 3.326221 3.448306 3.595170 4.988391 5.349621 57.405748 57.407252 57.401154 57.390124 57.385645 80.082947 80.066439 80.070783 105.850365 105.837031 5.065019956866D+02 PT655.800S Sat Jul 1 12:20:22 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.178047 -0.178272 -0.080444 0.075627 -0.652625 0.473477 -0.580088 0.383754 -0.411200 -0.761267 0.262270 0.287866 0.228633 0.262677 0.241986 0.313013 0.312639 0.00000 -9.96342 -9.96335 -9.92764 -9.91439 -9.90675 -1.12145 -0.95855 -0.92763 -0.84942 -0.76143 -0.70827 -0.63588 -0.62308 -0.55032 -0.52029 -0.49912 -0.48227 -0.46632 -0.45567 -0.43635 -0.41077 -0.39145 -0.37939 -0.36441 -0.35568 -0.34503 -0.29925 -0.26674 -0.26257 -0.23696 -0.22026 -0.17548 -0.11501 -0.01223 0.02335 0.03631 0.03833 0.08888 0.09047 0.11159 0.12633 0.13828 0.14020 0.15598 0.16883 0.17253 0.18753 0.20041 0.24281 0.24513 0.25213 0.26158 0.28180 0.30232 0.31528 0.33577 0.33745 0.35348 0.36837 0.37322 0.40345 0.41718 0.41913 0.44322 0.46402 0.47063 0.47517 0.53073 0.53297 0.55401 0.61138 0.61951 0.62600 0.62615 0.68045 0.68194 0.75095 0.75235 0.77204 0.80162 0.86579 0.86935 0.90381 0.92393 0.94992 0.96838 0.97614 1.04959 1.07984 1.10081 1.12533 1.18425 1.22591 1.29822 1.33757 1.40282 1.42698 1.60238 1.79366 22.33128 22.46533 22.60679 22.64168 22.71799 31.22062 31.43460 31.47930 41.46226 41.57612 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 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 -18.79623 -18.79526 -14.23074 -14.10211 -14.02474 -9.96342 -9.96335 -9.92764 -9.91439 -9.90675 -1.12145 -0.95855 -0.92763 -0.84942 -0.76143 -0.70827 -0.63588 -0.62308 -0.55032 -0.52029 -0.49912 -0.48227 -0.46632 -0.45567 -0.43635 -0.41077 -0.39145 -0.37939 -0.36441 -0.35568 -0.34503 -0.29925 -0.26674 -0.26257 -0.23696 -0.22026 -0.17548 -0.11501 -0.01223 0.02335 0.03631 0.03833 0.08888 0.09047 0.11159 0.12633 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0.07459 -0.00056 -0.08452 0.43673 0.23446 -0.21538 -0.22347 -0.20801 -0.43315 0.51980 -0.23393 0.03192 -0.01707 -0.07778 0.00273 0.00955 0.00948 0.00380 0.01169 -0.00907 -0.01175 0.00397 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13276 0.85881 0.99228 0.92241 1.34494 0.85755 1.08761 0.42918 0.18781 0.39032 1.13275 0.85881 0.99146 0.92363 1.08511 1.11453 1.09397 0.30621 0.30163 0.39426 1.15933 0.83088 0.84249 0.71905 0.88494 1.00139 1.15007 0.03313 0.10277 0.40365 1.15967 0.83068 0.90472 0.55332 0.92583 0.95700 1.02053 0.18990 0.06789 0.29800 1.15900 0.83145 0.81116 0.73646 0.94958 0.98337 1.22833 0.19064 0.21128 0.55802 1.17441 0.81420 0.76735 0.26082 0.91787 0.80044 0.83319 -0.07255 -0.16806 0.19352 1.17428 0.81420 0.74123 0.57512 0.90647 0.89971 0.84034 0.14760 0.16825 0.28272 1.17438 0.81424 0.76314 0.30176 0.85201 0.91293 0.81016 -0.06654 -0.12776 0.20060 1.17417 0.81437 0.73733 0.49698 0.79864 0.91503 0.93351 0.05135 0.15925 0.28576 1.17417 0.81436 0.72571 0.70458 0.92666 0.87155 0.94229 0.17529 0.17022 0.23320 0.51207 0.23241 0.50424 0.19811 0.50912 0.26995 0.50463 0.24217 0.50468 0.24165 0.49403 0.19107 0.49454 0.19038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.203666 -0.202356 -0.127691 0.092488 -0.659294 0.478809 -0.549918 0.365092 -0.366382 -0.738031 0.255513 0.297647 0.220937 0.253199 0.253670 0.314905 0.315077 0.00000 -2.33800848e+00 -6.44449143e-01 4.25151634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9426 -1.6380 0.1081 6.1652 -53.8590 -53.5878 -60.7717 -6.3590 0.4580 -0.4827 2.2139 2.4850 -4.6989 -6.3590 0.4580 -0.4827 -86.1427 -3.2906 -0.6022 -18.9629 1.9794 -0.3271 12.3741 0.8653 0.2587 2.1893 -996.8833 -599.2278 -69.1806 -27.7668 2.2357 -27.5502 16.3939 -1.2061 20.8151 -273.4002 -220.2136 -121.7580 3.8195 2.7689 6.1229 0 -508.6956551 6.1E-9 7.184E-5 1.6459562,1.8475535,-3.4935097,-4.7277349,0.340534,-0.3588484 C01 [X(C5H7N3O2)] -2.3380085 -0.6444491 0.0425152 @ -0.000055288 0.000053590 -0.000010321 0.000053114 -0.000047360 -0.000030260 -0.000265234 -0.000099743 -0.000163484 0.000186394 0.000076892 0.000087320 -0.000122389 0.000045343 -0.000051552 0.000097574 0.000027903 0.000002862 -0.000063638 0.000028784 0.000002732 0.000033053 -0.000076056 0.000118057 0.000126476 0.000031395 -0.000020111 -0.000022477 -0.000041210 -0.000097710 -0.000002547 -0.000007407 -0.000009882 -0.000003279 0.000007646 0.000033759 -0.000007817 0.000002420 0.000034438 -0.000003618 0.000025030 0.000053067 -0.000001023 -0.000004479 0.000052148 0.000029951 -0.000006967 -0.000017929 0.000020750 -0.000015781 0.000016865 134.07240000000002 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000126202 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20534.inp" -scrdir="/scratch/" chk=000126202-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 000126202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 (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| 0.000202 0.000067 0.009597 0.003302 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.444898e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 522.7869908866 114 268 114 37 37 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.303723 0.000000 2.300513 2.325044 0.000000 1.289774 1.290703 1.424305 0.000000 5.213448 5.930242 3.606158 4.915258 0.000000 3.658966 2.880210 1.428729 2.550671 3.654352 0.000000 4.505945 4.202639 2.238539 3.626981 2.521675 1.388721 0.000000 4.091399 4.562760 2.248557 3.611465 1.387660 2.325826 1.460828 0.000000 2.732458 3.629557 1.414430 2.480850 2.499303 2.348704 2.309269 1.397066 0.000000 4.431894 2.816172 2.604473 3.154744 5.073511 1.499606 2.609647 3.796441 3.790949 0.000000 5.581028 5.076204 3.294120 4.644188 2.903234 2.197234 1.089908 2.280781 3.360112 2.964540 0.000000 2.450098 4.013608 2.179157 2.736151 2.998658 3.364487 3.381935 2.278021 1.083983 4.740820 4.412265 0.000000 5.474032 3.915382 3.472438 4.214932 5.239772 2.124082 2.726543 4.127014 4.458431 1.102941 2.647578 5.488137 0.000000 4.443342 2.623515 2.960003 3.191489 5.694324 2.171801 3.331592 4.397539 4.223420 1.104236 3.726369 5.079101 1.794089 0.000000 4.438409 2.611600 2.956120 3.184818 5.699207 2.172083 3.336606 4.401307 4.223340 1.103915 3.733766 5.078264 1.794881 1.767818 0.000000 5.307965 6.388157 4.091515 5.254717 1.015179 4.424187 3.435775 2.100175 2.775494 5.895452 3.909808 2.898866 6.161296 6.466017 6.469739 0.000000 6.126807 6.617695 4.328369 5.705816 1.014644 4.072734 2.752020 2.094618 3.394364 5.357717 2.733999 3.994053 5.314367 6.028059 6.035439 1.743032 0.000000 C5H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:10,7,9,6,8,5,3,4,1,2/E:(9,10)/CRV:2.3,3.3,4.3,5.3,9.1,10.1/rA:17O1O1NNNC3C3C3C3CHHHHHHH/rB:;;s1s2s3;;s3;s6;s5s7;s3s8;s6;s7;s9;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;;; 2.2597754 1.0633528 0.7263695 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= 2775 NPrTT= 14427 LenC2= 2653 LenP2D= 9688. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.77D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.279553888644 -508.354328931062 -0.074775042418 -508.460914413078 -0.106585482016 -506.787231437010 1.673682976068 -508.568481104513 -1.781249667503 -508.432123125409 0.136357979104 -508.665686414957 -0.233563289548 -508.688633650873 -0.022947235916 -508.694558506078 -0.005924855205 -508.695534795363 -0.000976289285 -508.695601311811 -0.000066516447 -508.695606132450 -0.000004820640 -508.695650112683 -0.000043980233 -508.695649419444 0.000000693239 -508.695650282956 -0.000000863512 -508.695650270051 0.000000012905 -508.695650302697 -0.000000032645 -508.695650306400 -0.000000003703 -508.695650307873 -0.000000001473 -508.695650307975 -0.000000000102 -508.695650307968 0.000000000007 -508.695650307972 -0.000000000003 -508.695650308 22 5.065019792143e+02 -2.235011233109e+03 6.970266127003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22504926. IVT= 59128 IEndB= 59128 NGot= 939524096 MDV= 917977679 LenX= 917977679 LenY= 917964242 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22497680. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 1.16D+03 2.88D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 3.39D+02 6.19D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 3.19D+00 2.01D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 3.48D-03 7.81D-03. 40 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 2.39D-07 8.29D-05. 9 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 3.09D-11 8.53D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 4.44D-15 8.70D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 255 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.843 -4.184 96.979 0.001 0.003 39.267 441.168 -38.561 225.737 -0.012 -0.109 57.626 (Enter /mnt/data/applications/G09/g09/l716.exe) PT412.100S Sat Jul 1 12:22:28 2017 -18.79623 -18.79526 -14.23074 -14.10211 -14.02474 -9.96342 -9.96335 -9.92764 -9.91438 -9.90675 -1.12145 -0.95855 -0.92763 -0.84942 -0.76143 -0.70827 -0.63588 -0.62308 -0.55033 -0.52029 -0.49912 -0.48227 -0.46632 -0.45567 -0.43635 -0.41077 -0.39145 -0.37939 -0.36441 -0.35568 -0.34503 -0.29925 -0.26674 -0.26257 -0.23696 -0.22026 -0.17548 -0.11501 -0.01224 0.02335 0.03630 0.03833 0.08888 0.09047 0.11159 0.12633 0.13828 0.14020 0.15598 0.16883 0.17253 0.18753 0.20041 0.24280 0.24513 0.25214 0.26159 0.28178 0.30230 0.31529 0.33577 0.33744 0.35346 0.36837 0.37324 0.40345 0.41717 0.41913 0.44322 0.46402 0.47062 0.47517 0.53072 0.53298 0.55401 0.61138 0.61953 0.62602 0.62613 0.68045 0.68195 0.75094 0.75234 0.77204 0.80160 0.86579 0.86933 0.90379 0.92392 0.94991 0.96838 0.97614 1.04958 1.07983 1.10080 1.12530 1.18425 1.22590 1.29820 1.33757 1.40282 1.42698 1.60236 1.79367 22.33127 22.46533 22.60679 22.64167 22.71799 31.22062 31.43459 31.47930 41.46227 41.57612 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.203679 -0.202354 -0.127724 0.092513 -0.659301 0.478827 -0.549907 0.365119 -0.366421 -0.738015 0.255488 0.297656 0.220936 0.253203 0.253672 0.314912 0.315076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.203679 -0.202354 -0.127724 0.092513 -0.029313 0.478827 -0.294419 0.365119 -0.068765 -0.010204 0.00000 -2.30509420e+00 7.55031060e-01 2.51712669e-03 1.47842815e+02 -4.18393567e+00 9.69794660e+01 1.20464797e-03 3.01662967e-03 3.92667231e+01 -9.2184 -5.6961 -0.0006 -0.0006 0.0008 5.9694 78.4607 123.4545 181.2524 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.4557 123.4536 181.2497 212.5703 219.6914 282.5858 289.3454 335.0655 370.7003 392.6068 411.4278 552.9484 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