Gaussian 09 GINC-KIMIK2072 CBGUSER 000097191 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 136.0651 0 1 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25619.inp" -scrdir="/scratch/" chk=000097191.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 000097191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 16 9 10 6 9 11 9 10 15 7 8 10 12 13 14 1.4163 0.9727 1.2315 1.2274 1.3752 1.3869 1.0161 1.3957 1.3864 1.016 1.3397 1.497 1.4821 1.0839 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 9 9 9 10 4 4 7 6 6 10 1 1 1 6 6 13 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 9 11 11 10 15 15 7 8 8 10 12 12 6 13 14 13 14 14 4 5 5 5 7 7 107.746 123.7235 117.8359 118.4407 125.9644 116.9562 117.0794 121.1145 116.1405 122.745 119.8036 122.3677 117.8287 109.8398 107.9589 108.4916 109.9984 112.4232 108.0052 122.8396 122.6341 114.5262 124.3761 120.756 114.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 9 9 11 11 6 6 11 11 10 10 15 15 9 9 15 15 4 4 8 8 4 4 4 7 7 7 6 6 12 12 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 10 6 13 14 7 8 7 8 2 5 2 5 2 4 2 4 3 7 3 7 10 12 10 12 1 13 14 1 13 14 3 5 3 5 61.5011 -178.5557 -61.7463 0.0066 -179.9808 179.9942 0.0069 -179.9493 0.0008 0.0631 -179.9868 179.9364 -0.0139 -0.0478 -179.9981 179.9851 0.018 -0.0307 -179.9979 -0.0019 179.9495 179.9847 -0.064 44.987 -73.7072 165.8937 -135.0002 106.3056 -14.0935 -179.9779 -0.0094 0.0685 -179.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 84 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2509 LenP2D= 9269. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.35D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.01124 0.01459 0.01687 0.01798 0.01814 0.01867 0.01989 0.02342 0.03753 0.04538 0.06526 0.07490 0.11844 0.13996 0.14636 0.15898 0.16083 0.17827 0.21780 0.22821 0.23444 0.23630 0.23726 0.25020 0.25538 0.31371 0.32874 0.34315 0.34405 0.35545 0.41332 0.43879 0.44953 0.45070 0.46044 0.46826 0.49883 0.53381 0.56130 0.90700 0.95400 RFO step: Lambda=-2.20966506D-06. 1 2 3 0.00140339 0.00000148 0.00000000 0.00000197 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.78027 1.87219 2.37673 2.38603 2.62807 2.66676 1.93851 2.65229 2.70945 1.93682 2.60010 2.87511 2.76834 2.06113 2.08605 2.08945 1.91830 2.16665 2.06526 2.04953 2.22997 2.02400 2.02913 2.11164 2.00181 2.16882 2.10300 2.12624 2.05393 1.94769 1.81868 1.96422 1.91670 1.92048 1.89259 2.14466 2.16776 1.97077 2.09658 2.20252 1.98409 1.35036 -2.86557 -0.81872 0.00249 3.09999 3.07898 -0.10671 3.12579 -0.01888 0.04877 -3.09591 -3.12179 0.02293 0.00587 -3.13259 3.13084 -0.00980 0.00322 -3.13742 0.01257 -3.13590 -3.08054 0.05418 0.53918 -1.46851 2.73263 -2.64816 1.62733 -0.45471 3.13353 -0.00908 -0.00146 3.13911 -0.00041 0.00015 0.00031 0.00068 0.00031 -0.00019 0.00001 0.00030 -0.00021 0.00005 -0.00009 0.00011 -0.00018 0.00005 -0.00001 0.00009 -0.00011 -0.00001 0.00003 -0.00001 -0.00004 -0.00014 0.00018 -0.00011 -0.00006 0.00017 0.00012 -0.00002 -0.00010 0.00007 -0.00014 0.00008 0.00004 -0.00007 0.00003 0.00012 -0.00011 0.00000 -0.00008 0.00003 0.00005 -0.00001 -0.00002 -0.00003 -0.00005 -0.00004 -0.00004 -0.00004 -0.00007 0.00007 -0.00008 0.00007 0.00006 -0.00009 0.00007 -0.00008 -0.00003 0.00008 -0.00004 0.00007 0.00003 0.00003 0.00003 0.00003 -0.00008 0.00003 0.00001 -0.00009 0.00002 0.00001 0.00007 -0.00004 0.00007 -0.00004 -0.00008 0.00002 -0.00001 -0.00005 0.00022 -0.00010 -0.00002 0.00019 -0.00027 0.00003 -0.00003 -0.00013 0.00027 0.00001 0.00011 0.00003 0.00020 0.00002 0.00029 -0.00027 0.00005 -0.00022 0.00017 -0.00005 0.00006 0.00002 0.00000 0.00018 -0.00017 0.00007 0.00017 0.00003 0.00011 -0.00030 -0.00005 0.00012 -0.00014 0.00001 0.00020 -0.00021 0.00000 -0.00378 -0.00351 -0.00346 -0.00042 0.00011 -0.00009 0.00044 -0.00150 0.00106 -0.00184 0.00071 0.00106 -0.00153 0.00121 -0.00139 -0.00065 0.00125 -0.00079 0.00110 0.00007 0.00026 -0.00051 -0.00032 0.00312 0.00280 0.00299 0.00367 0.00335 0.00353 0.00162 -0.00042 0.00143 -0.00061 -0.00103 0.00009 0.00019 0.00048 0.00034 -0.00040 0.00001 0.00059 -0.00058 0.00005 -0.00017 0.00064 -0.00022 0.00006 -0.00014 0.00023 -0.00027 0.00003 -0.00020 0.00025 -0.00017 -0.00071 0.00088 -0.00032 -0.00020 0.00051 0.00034 0.00015 -0.00049 0.00042 -0.00101 0.00090 -0.00019 -0.00007 -0.00012 0.00038 -0.00048 0.00011 0.00000 -0.00004 0.00004 0.00329 0.00268 0.00237 -0.00126 -0.00150 0.00005 -0.00019 0.00023 0.00155 -0.00105 0.00027 -0.00005 -0.00139 0.00042 -0.00092 0.00043 0.00086 -0.00003 0.00040 0.00060 0.00027 0.00088 0.00056 -0.00625 -0.00515 -0.00483 -0.00653 -0.00542 -0.00511 0.00009 -0.00037 0.00040 -0.00006 -0.00111 0.00010 0.00019 0.00043 0.00057 -0.00050 -0.00001 0.00078 -0.00086 0.00008 -0.00020 0.00050 0.00005 0.00007 -0.00003 0.00026 -0.00007 0.00004 0.00008 -0.00003 -0.00011 -0.00093 0.00105 -0.00038 -0.00014 0.00053 0.00033 0.00033 -0.00066 0.00049 -0.00083 0.00092 -0.00008 -0.00037 -0.00018 0.00051 -0.00062 0.00012 0.00021 -0.00025 0.00004 -0.00049 -0.00083 -0.00108 -0.00167 -0.00139 -0.00004 0.00025 -0.00128 0.00260 -0.00290 0.00098 0.00101 -0.00293 0.00163 -0.00231 -0.00022 0.00211 -0.00083 0.00150 0.00066 0.00053 0.00037 0.00024 -0.00313 -0.00234 -0.00185 -0.00286 -0.00207 -0.00158 0.00170 -0.00079 0.00183 -0.00067 2.77916 1.87229 2.37692 2.38646 2.62863 2.66625 1.93850 2.65308 2.70860 1.93690 2.59989 2.87561 2.76838 2.06121 2.08602 2.08971 1.91823 2.16669 2.06534 2.04950 2.22986 2.02307 2.03019 2.11126 2.00167 2.16935 2.10333 2.12657 2.05326 1.94818 1.81784 1.96514 1.91662 1.92011 1.89242 2.14517 2.16714 1.97088 2.09678 2.20226 1.98413 1.34987 -2.86641 -0.81981 0.00082 3.09860 3.07894 -0.10647 3.12452 -0.01628 0.04587 -3.09493 -3.12078 0.02001 0.00750 -3.13490 3.13062 -0.00769 0.00239 -3.13592 0.01324 -3.13537 -3.08017 0.05441 0.53605 -1.47086 2.73078 -2.65102 1.62526 -0.45629 3.13523 -0.00988 0.00036 3.13844 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000683 0.000137 0.005726 0.001403 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.548636e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 16 9 10 6 9 11 9 10 15 7 8 10 12 13 14 1.4713 0.9907 1.2577 1.2626 1.3907 1.4112 1.0258 1.4035 1.4338 1.0249 1.3759 1.5214 1.4649 1.0907 1.1039 1.1057 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 8 6 6 9 9 9 10 4 4 7 6 6 10 1 1 1 6 6 13 2 2 4 3 3 5 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 16 9 11 11 10 15 15 7 8 8 10 12 12 6 13 14 13 14 14 4 5 5 5 7 7 109.9105 124.1399 118.3309 117.4294 127.768 115.9667 116.2608 120.9879 114.6952 124.2644 120.4931 121.8245 117.6813 111.5945 104.2024 112.5415 109.8188 110.0354 108.4376 122.8799 124.2033 112.9165 120.125 126.1949 113.68 -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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 16 16 16 9 9 11 11 6 6 11 11 10 10 15 15 9 9 15 15 4 4 8 8 4 4 4 7 7 7 6 6 12 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 10 10 10 6 13 14 7 8 7 8 2 5 2 5 2 4 2 4 3 7 3 7 10 12 10 12 1 13 14 1 13 14 3 5 3 77.3701 -164.1852 -46.9093 0.1429 177.6162 176.4124 -6.1143 179.0947 -1.0818 2.7942 -177.3823 -178.8652 1.3141 0.3363 -179.4844 179.384 -0.5614 0.1845 -179.7609 0.7204 -179.6737 -176.5018 3.1041 30.8927 -84.1397 156.568 -151.7282 93.2393 -26.0529 179.538 -0.5205 -0.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.849427 0.000000 5.798532 4.618940 0.000000 2.765340 2.300528 4.016307 0.000000 4.845252 2.306193 2.313061 2.340594 0.000000 2.384545 3.562033 3.552539 1.375198 2.732622 0.000000 3.531330 4.068865 2.358714 2.364355 2.417998 1.339734 0.000000 1.416338 4.736234 4.847792 2.438442 4.225985 1.496958 2.491054 0.000000 4.096341 1.231528 3.604990 1.386854 1.395709 2.435617 2.837473 3.755379 0.000000 4.727669 3.594778 1.227411 2.789108 1.386398 2.442362 1.482055 3.847973 2.478487 0.000000 2.464217 2.542543 5.032154 1.016103 3.268462 2.056352 3.262782 2.548389 2.073180 3.805087 0.000000 3.905165 5.152636 2.617509 3.361607 3.394547 2.127114 1.083923 2.751253 3.921166 2.207088 4.174552 0.000000 2.039849 5.016576 5.401885 2.829628 4.699276 2.135561 3.117492 1.094856 4.133797 4.402891 2.762779 3.362622 0.000000 2.046654 5.651997 4.928753 3.365332 4.800451 2.165730 2.654752 1.094992 4.581467 4.127326 3.603898 2.469937 1.771683 0.000000 5.821656 2.523844 2.544258 3.257613 1.016038 3.748654 3.342296 5.241544 2.065431 2.058379 4.108035 4.236723 5.692421 5.803750 0.000000 0.972701 4.915151 5.613921 2.963053 4.767540 2.555076 3.498847 1.947301 4.140650 4.607639 2.833591 3.843900 2.841876 2.295620 5.705787 0.000000 1.9164615 1.1109714 0.7258791 -10.06059 -10.02382 -9.98774 -9.98449 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0.15653 0.37772 -0.10192 -0.19997 0.83885 -0.61024 -0.09368 -0.03063 -0.36510 0.01530 0.02007 -0.06730 0.58916 0.18296 -0.03778 0.00589 -0.00977 0.00222 -0.00728 -0.00010 -0.00488 -0.00978 -0.02096 0.00215 -0.00106 0.00077 0.00005 -0.00009 -0.00017 0.00008 0.00035 0.00068 0.00021 0.00094 0.00044 -0.00281 0.00466 0.00118 -0.00508 0.00049 -0.01899 -0.03535 -0.01635 -0.03691 -0.03025 0.05517 -0.08747 0.07920 0.00711 -0.02642 -0.04626 0.00457 -0.01736 -0.00701 0.02116 0.02810 0.10357 0.00484 0.00435 -0.01170 0.00974 0.00909 0.09577 -0.00537 1.00765 -0.27766 0.50050 0.48319 -0.02726 0.84994 -0.29367 0.47240 -0.37573 0.14073 0.18523 -0.24199 -0.13572 -0.22547 -0.38048 0.17999 -0.37374 0.01005 0.06178 -0.19618 0.26947 0.06628 0.01369 -0.11040 -0.09968 0.39836 0.35691 0.01905 -0.11117 0.00737 -0.01713 0.02105 -0.08861 0.01794 0.04055 0.05024 0.09933 0.00827 0.04811 0.01007 -0.44872 0.12185 0.05288 -0.20018 0.17202 -1.07146 -1.43040 -0.41048 0.53824 -0.69455 0.14168 0.02135 -0.48982 0.43444 0.43915 -0.11251 -0.30864 -0.15654 -0.04475 0.16238 -0.22248 -0.13712 0.08878 -0.04340 0.00196 -0.00528 -0.02832 -0.01135 0.00244 0.01160 -0.03578 -0.00560 0.00537 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 O 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 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 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 O 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 1.13228 0.85955 0.94472 0.88998 1.23721 1.23884 0.99300 0.46869 0.46587 0.19221 1.13247 0.85924 0.97264 0.83819 1.29274 1.05067 1.05945 0.42354 0.21508 0.37965 1.13246 0.85922 0.97312 0.83807 1.19534 1.18393 1.02194 0.31365 0.33470 0.36642 1.15906 0.83116 0.82719 0.71168 0.99732 0.99859 1.16593 0.14964 0.08852 0.44938 1.15914 0.83108 0.83567 0.69372 1.00205 0.98758 1.15698 0.20589 0.03180 0.46041 1.17437 0.81406 0.77223 0.25576 0.95894 0.85101 0.78164 -0.07332 -0.10568 0.21265 1.17425 0.81412 0.74425 0.55441 0.88914 0.95296 0.82699 0.02878 0.20830 0.25361 1.17427 0.81419 0.74354 0.62475 0.84079 0.90573 0.90225 0.08899 0.16835 0.17057 1.17437 0.81441 0.79181 0.10876 0.85758 0.88375 0.79892 0.22540 0.06933 0.15014 1.17445 0.81413 0.79423 0.19460 0.92463 0.84636 0.75935 0.11814 0.05660 0.15785 0.48310 0.14715 0.51078 0.21801 0.51541 0.23233 0.51850 0.25143 0.48501 0.14987 0.49531 0.14873 -3.4250 1.2457 0.1588 3.6480 -63.5061 -69.6932 -53.9209 -8.1085 -0.8510 -0.0493 -1.1327 -7.3198 8.4525 -8.1085 -0.8510 -0.0493 32.4758 24.8923 4.8945 -31.2472 -14.2235 0.7625 -7.5202 -1.9104 -2.0043 -3.2756 -1236.0334 -743.9781 -72.8068 -84.1638 -0.8553 13.4661 -0.0305 -14.0566 2.0440 -322.5001 -161.7569 -122.5346 -1.1862 -1.8044 1.9932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.825812 0.000000 6.080691 4.690419 0.000000 2.737113 2.345287 4.096391 0.000000 4.931021 2.352942 2.338194 2.346027 0.000000 2.475282 3.624139 3.649782 1.390714 2.741960 0.000000 3.735808 4.148623 2.434112 2.407815 2.426716 1.375911 0.000000 1.471257 4.793157 4.990087 2.452930 4.256104 1.521440 2.562244 0.000000 4.116946 1.257713 3.662612 1.411187 1.403533 2.475555 2.891117 3.800555 0.000000 4.903236 3.695429 1.262634 2.836199 1.433782 2.466735 1.464941 3.898566 2.547673 0.000000 2.306002 2.571103 5.121226 1.025816 3.279938 2.083368 3.319573 2.561252 2.092237 3.860928 0.000000 4.152713 5.239277 2.717779 3.406359 3.418065 2.159973 1.090706 2.827660 3.981764 2.195503 4.232637 0.000000 2.044532 5.153408 5.438838 2.922543 4.710741 2.161529 3.104165 1.103889 4.226152 4.380802 2.941332 3.310186 0.000000 2.152761 5.683157 5.090769 3.352734 4.821326 2.165640 2.721183 1.105687 4.604834 4.170396 3.577533 2.568255 1.792532 0.000000 5.914281 2.562052 2.526896 3.271472 1.024922 3.766882 3.352559 5.280288 2.068834 2.099189 4.125997 4.261523 5.709702 5.834352 0.000000 0.990719 5.050503 6.179142 3.086810 5.104673 2.811211 3.928164 2.034429 4.354467 5.049159 2.731918 4.301409 2.873219 2.365372 6.058800 0.000000 1.9014186 1.0568691 0.6916128 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2502 LenP2D= 9202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.408034408399 -528.089129565675 0.318904842724 -528.491385325497 -0.402255759823 -528.690797163189 -0.199411837692 -528.692564173514 -0.001767010324 -528.694263180361 -0.001699006847 -528.694373474437 -0.000110294076 -528.694428445374 -0.000054970937 -528.694439443539 -0.000010998165 -528.694440149782 -0.000000706243 -528.694476376031 -0.000036226248 -528.694476423633 -0.000000047602 -528.694476430947 -0.000000007314 -528.694476453703 -0.000000022756 -528.694476459911 -0.000000006208 -528.694476460202 -0.000000000291 -528.694476460201 0.000000000001 -528.694476460209 -0.000000000008 -528.694476460 18 5.271621212714e+02 -2.284836813925e+03 7.056981529523e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034539. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34751006e+00 4.90087844e-01 6.24572395e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.025258034 -0.026656113 0.003220172 0.008086224 -0.040036689 0.000761516 0.049183771 0.028058245 0.005437357 -0.007841861 -0.002297038 -0.003122877 0.001833594 -0.007128586 0.000434388 -0.015677431 0.005506284 -0.004267066 0.026474551 0.007883620 0.003080891 0.004966533 0.012487471 -0.011495683 0.001016019 0.011963697 -0.000260517 -0.049277969 0.011441652 -0.006168678 -0.002192513 -0.007873018 0.002388276 0.001035761 0.004054748 0.000505596 -0.005209306 -0.003120832 -0.004528731 0.007023332 0.010653124 -0.003841520 0.006077890 -0.004937199 0.000672818 -0.000240559 0.000000634 0.017184060 0.049277969 0.015273901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -528.707726626657 -528.707826392343 -0.000099765686 -528.707824221047 0.000002171296 -528.707827263543 -0.000003042496 -528.707873678214 -0.000046414671 -528.707873127436 0.000000550778 -528.707873794459 -0.000000667023 -528.707873827817 -0.000000033358 -528.707873838380 -0.000000010563 -528.707873839021 -0.000000000641 -528.707873839094 -0.000000000074 -528.707873839094 0.000000000001 -528.707873839097 -0.000000000003 -528.707873839 13 5.264223951255e+02 -2.265795353447e+03 6.967243022991e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032944. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.807886 -18.760309 -18.752715 -14.074582 -14.060005 -10.059966 -10.027477 -9.999778 -9.996163 -9.933556 -0.997703 -0.975447 -0.962660 -0.908548 -0.857602 -0.752672 -0.686548 -0.624878 -0.605387 -0.552694 -0.528789 -0.492022 -0.461038 -0.449440 -0.431694 -0.422247 -0.404912 -0.378656 -0.366419 -0.365021 -0.331779 -0.320479 -0.274737 -0.252498 -0.248536 -0.229297 -0.220933 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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 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 O 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 1.13237 0.85949 0.94795 0.90741 1.23742 1.17212 1.02346 0.48339 0.44330 0.23980 1.13253 0.85918 0.97578 0.85077 1.28971 1.02799 1.06072 0.43062 0.22372 0.38809 1.13254 0.85916 0.97639 0.85478 1.14062 1.20585 1.02482 0.29871 0.37134 0.37808 1.15912 0.83114 0.82710 0.73478 0.99210 0.98884 1.15201 0.16599 0.09728 0.45342 1.15921 0.83107 0.83419 0.71997 0.99342 0.97224 1.14756 0.20635 0.05701 0.46833 1.17446 0.81409 0.77315 0.29930 0.94322 0.83900 0.76437 -0.08369 -0.09707 0.20442 1.17425 0.81419 0.74254 0.54843 0.88009 0.94517 0.83480 0.00821 0.19250 0.26482 1.17436 0.81421 0.74104 0.65057 0.81930 0.85856 0.92907 0.08489 0.13825 0.20833 1.17445 0.81444 0.79275 0.13412 0.84354 0.87408 0.78756 0.22474 0.05839 0.15617 1.17456 0.81414 0.79542 0.21779 0.91812 0.81774 0.74962 0.09753 0.05995 0.16682 0.47623 0.15399 0.50751 0.23115 0.50956 0.22590 0.51176 0.25909 0.48215 0.15407 0.48504 0.15750 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.446718 -0.239130 -0.242284 -0.401786 -0.389359 0.368738 -0.404988 -0.418582 0.139747 0.188317 0.369774 0.261339 0.264543 0.229147 0.363784 0.357456 0.00000 -1.75035091e+00 6.60829115e-01 2.85169906e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4489 1.6797 0.7248 4.8104 -61.7889 -69.8242 -54.5058 -9.0623 -3.3064 -0.1114 0.2508 -7.7846 7.5338 -9.0623 -3.3064 -0.1114 9.0709 28.3923 5.5507 -32.5136 -14.4068 13.8787 -10.1237 -1.9740 -1.1941 1.2140 -1260.4169 -764.9121 -66.7145 -114.9772 -42.3410 -2.0062 18.8602 -8.9842 13.9461 -340.8519 -163.3863 -124.8786 1.5209 -1.3113 -1.1749 0 -528.7078738 4.083E-9 2.89E-4 0.1864491,-5.7876428,5.6011937,-6.7376143,-2.4582133,-0.0828576 C01 [X(C5H6N2O3)] -1.7503509 0.6608291 0.2851699 @ 0.000135258 0.000170145 -0.000488425 0.000148676 -0.000274771 0.000165766 0.000560305 0.000389521 0.000128032 0.000245416 -0.000303491 0.000219418 0.000308387 0.000622435 0.000217404 0.000011491 0.000568655 -0.000016977 0.000162304 -0.000351272 0.000133044 -0.000299052 -0.000326660 0.000238421 -0.000529681 0.000083555 -0.000494680 -0.000803744 -0.000496213 -0.000364757 0.000008443 -0.000024172 0.000038833 0.000020637 0.000059504 0.000020338 -0.000058215 -0.000091357 0.000023852 0.000035725 0.000098190 0.000007271 -0.000006230 -0.000163079 0.000025685 0.000060280 0.000039010 0.000146775 136.0651 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000097191 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.0651 0 1 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26087.inp" -scrdir="/scratch/" chk=000097191-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000097191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 0 0 0 0 0 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 (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| 0.000750 0.000286 0.004123 0.001568 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.661846e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 513.9407745977 112 264 112 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 4.825812 0.000000 6.080691 4.690419 0.000000 2.737113 2.345288 4.096390 0.000000 4.931021 2.352942 2.338195 2.346027 0.000000 2.475281 3.624139 3.649782 1.390714 2.741961 0.000000 3.735808 4.148623 2.434112 2.407815 2.426717 1.375911 0.000000 1.471256 4.793157 4.990087 2.452929 4.256104 1.521440 2.562244 0.000000 4.116945 1.257713 3.662612 1.411187 1.403533 2.475555 2.891117 3.800555 0.000000 4.903236 3.695429 1.262634 2.836199 1.433782 2.466735 1.464942 3.898566 2.547672 0.000000 2.306002 2.571103 5.121226 1.025816 3.279938 2.083369 3.319573 2.561252 2.092236 3.860928 0.000000 4.152713 5.239277 2.717779 3.406359 3.418065 2.159973 1.090705 2.827660 3.981764 2.195503 4.232637 0.000000 2.044531 5.153408 5.438837 2.922543 4.710741 2.161528 3.104164 1.103889 4.226152 4.380801 2.941332 3.310186 0.000000 2.152761 5.683158 5.090769 3.352734 4.821327 2.165640 2.721183 1.105688 4.604834 4.170396 3.577534 2.568256 1.792532 0.000000 5.914281 2.562052 2.526897 3.271472 1.024922 3.766883 3.352559 5.280288 2.068834 2.099189 4.125997 4.261523 5.709702 5.834353 0.000000 0.990720 5.050504 6.179142 3.086811 5.104673 2.811211 3.928164 2.034429 4.354467 5.049159 2.731919 4.301409 2.873220 2.365372 6.058801 0.000000 C5H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0651 AuxInfo=1/0/N:7,8,6,10,9,4,5,1,3,2/CRV:1.3,3.3,4.3,5.3,9.1,10.1/rA:16OO1O1NNC3C3CC3C3HHHHHH/rB:;;;;s4;s6;s1s6;s2s4s5;s3s5s7;s4;s7;s8;s8;s5;s1;/rC:;;;;;;;;;;;;;;;; 1.9014185 1.0568692 0.6916128 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= 2628 NPrTT= 13758 LenC2= 2502 LenP2D= 9202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.60D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 109 109 109 109 109 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -528.423133390816 -528.454921479730 -0.031788088914 -528.589227124224 -0.134305644493 -527.804341933864 0.784885190359 -528.642648087137 -0.838306153272 -528.694646146507 -0.051998059370 -528.707284685526 -0.012638539019 -528.707747996441 -0.000463310915 -528.707806702430 -0.000058705989 -528.707815055179 -0.000008352749 -528.707855789133 -0.000040733954 -528.707852864788 0.000002924345 -528.707856013004 -0.000003148216 -528.707856104414 -0.000000091410 -528.707856125074 -0.000000020661 -528.707856126217 -0.000000001142 -528.707856126251 -0.000000000034 -528.707856126246 0.000000000005 -528.707856126246 0.000000000000 -528.707856126 19 5.264225244739e+02 -2.265795612511e+03 6.967244573130e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21033128. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024704. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 1.99D+02 9.63D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 8.11D+01 1.67D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 4.89D-01 9.50D-02. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 3.96D-04 2.94D-03. 38 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 1.20D-07 4.53D-05. 7 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 1.11D-11 5.63D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 1.04D-15 4.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 239 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.321 -7.526 94.582 -1.901 0.150 40.812 184.312 -46.881 210.413 -7.533 3.585 61.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT335.400S 2017-06-28T16:10:43.000+02:00 -18.80789 -18.76031 -18.75271 -14.07458 -14.06000 -10.05996 -10.02747 -9.99977 -9.99616 -9.93355 -0.99770 -0.97545 -0.96266 -0.90854 -0.85760 -0.75267 -0.68655 -0.62488 -0.60539 -0.55269 -0.52879 -0.49202 -0.46104 -0.44944 -0.43169 -0.42224 -0.40491 -0.37865 -0.36642 -0.36502 -0.33178 -0.32048 -0.27474 -0.25249 -0.24853 -0.22930 -0.22093 -0.09099 -0.04637 -0.00090 0.04493 0.05594 0.06675 0.08607 0.09018 0.10987 0.11909 0.13791 0.15266 0.16114 0.16936 0.20441 0.21956 0.22488 0.24971 0.25154 0.27284 0.28309 0.30492 0.31794 0.32292 0.33411 0.35617 0.37000 0.39658 0.40266 0.41524 0.44459 0.45722 0.50087 0.51253 0.54612 0.55966 0.59827 0.62725 0.62846 0.67919 0.70975 0.71449 0.75101 0.77218 0.77618 0.78896 0.80370 0.81092 0.84003 0.86384 0.88819 0.90616 0.95030 0.98536 0.98625 1.00822 1.06322 1.19158 1.19762 1.27851 1.31548 1.38545 1.56527 1.62677 1.68522 22.27935 22.37509 22.46494 22.54271 22.67146 31.42333 31.45718 41.42483 41.51970 41.54677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C H H H H H H -0.446722 -0.239134 -0.242285 -0.401805 -0.389358 0.368808 -0.405009 -0.418588 0.139749 0.188335 0.369762 0.261324 0.264536 0.229146 0.363786 0.357456 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N C C C C C -0.089267 -0.239134 -0.242285 -0.032044 -0.025572 0.368808 -0.143686 0.075095 0.139749 0.188335 0.00000 -1.73176843e+00 -7.01927435e-01 -3.00050980e-01 9.53205216e+01 -7.52583053e+00 9.45822543e+01 -1.90147351e+00 1.49517643e-01 4.08118309e+01 -11.9271 -6.4632 0.0005 0.0007 0.0008 5.5733 75.5537 141.0533 168.9050 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 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 75.5260 141.0529 168.9042 176.6789 221.3565 339.1389 371.1701 381.5319 492.0442 509.7256 541.1246 578.0835 663.3147 677.9406 703.3222 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