Gaussian 09 GINC-KIMIK2076 CBGUSER 000092268 EM64L-G09RevD.01 20-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 162.08579999999995 0 1 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11009.inp" -scrdir="/scratch/" chk=000092268.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 000092268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 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 R18 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 8 11 13 9 11 14 10 12 15 9 12 10 16 17 9 10 1.2231 1.2326 1.3582 1.412 1.0126 1.3721 1.4019 1.0136 1.3874 1.4051 1.0158 1.2849 1.3915 1.3658 1.012 1.0122 1.4647 1.334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 11 10 10 12 9 10 10 16 3 3 9 4 4 6 5 5 7 1 1 3 2 2 5 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 11 14 14 12 15 15 12 16 17 17 9 10 10 6 8 8 7 8 8 3 4 4 5 6 6 109.2995 124.7866 125.9139 110.8245 124.8105 124.365 124.8757 116.7419 118.3825 115.8252 119.2437 120.2545 120.5018 108.2286 133.6248 118.1466 127.8915 105.3143 126.7942 120.9102 115.6842 123.4057 126.7262 126.9407 106.3331 119.7494 121.5765 118.6741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 11 11 14 14 9 9 14 14 12 12 15 15 10 10 15 15 12 12 9 9 16 16 17 17 3 3 10 10 3 3 9 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 12 12 10 10 10 10 9 9 9 9 10 10 10 10 9 10 9 10 1 4 1 4 6 8 6 8 1 3 1 3 7 8 7 8 2 6 2 6 4 8 2 5 5 8 5 8 4 6 4 6 5 7 5 7 -0.003 -179.984 179.9781 -0.0028 179.9152 -0.0014 -0.0657 -179.9823 179.9873 -0.0074 0.0143 -179.9804 -179.9107 0.0057 0.0625 179.9789 -179.9839 0.0152 0.0053 -179.9956 -179.9792 -0.0162 0.0318 179.9948 -179.9903 0.0033 179.9684 0.0062 0.0469 -179.9521 179.9751 -0.0239 0.0064 -179.9884 179.9907 -0.004 179.9743 -0.0266 -0.0051 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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= 3403 NPrTT= 18033 LenC2= 3215 LenP2D= 11735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.47D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01601 0.01679 0.01721 0.01768 0.01807 0.01873 0.01933 0.02030 0.02059 0.02145 0.02145 0.02217 0.02404 0.02657 0.11662 0.15672 0.16004 0.16012 0.16056 0.18066 0.23204 0.24025 0.24472 0.24764 0.25013 0.25111 0.28993 0.30336 0.36740 0.41485 0.43528 0.45019 0.45063 0.45456 0.45596 0.45651 0.45865 0.45977 0.47934 0.51471 0.53835 0.59150 0.68618 0.88706 0.92855 RFO step: Lambda=-8.31050925D-06. 1 2 3 0.00258517 0.00000614 0.00000000 0.00000640 0.00000384 0.00000384 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.37090 2.38154 2.67526 2.67421 1.92132 2.63973 2.68897 1.92507 2.62785 2.76809 1.93520 2.52754 2.63955 2.61204 1.92143 1.91933 2.71632 2.63232 1.92716 2.25150 2.10453 1.95349 2.18141 2.14828 2.20665 2.10657 1.96997 2.02704 2.12154 2.10957 2.05207 1.87237 2.35906 2.05175 2.19268 1.84969 2.24082 2.07723 2.00551 2.20045 2.22858 2.23253 1.82207 2.04331 2.20527 2.03460 0.00024 -3.14130 -3.14156 0.00009 -3.14114 -0.00040 0.00064 3.14138 3.14151 -0.00029 -0.00002 3.14136 3.14117 0.00043 -0.00048 -3.14122 -3.14123 0.00046 0.00024 -3.14125 -3.14022 -0.00099 0.00148 3.14072 3.14104 -0.00029 3.13980 0.00082 0.00031 -3.14140 3.14152 -0.00018 0.00003 3.14140 3.14158 -0.00024 -3.14151 0.00019 0.00014 -3.14134 -0.00065 -0.00056 -0.00040 0.00023 -0.00010 -0.00016 -0.00007 -0.00003 -0.00029 0.00095 -0.00008 -0.00022 -0.00052 0.00035 -0.00001 -0.00011 0.00005 0.00011 0.00015 -0.00033 0.00018 0.00025 -0.00018 -0.00007 -0.00026 0.00008 0.00018 0.00055 -0.00004 -0.00006 0.00010 0.00004 -0.00012 0.00007 0.00047 -0.00014 -0.00033 0.00027 0.00018 -0.00044 0.00017 0.00013 -0.00030 0.00001 0.00021 -0.00021 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 0.00006 -0.00009 0.00005 0.00004 0.00003 0.00010 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00017 -0.00045 -0.00047 0.00003 -0.00008 -0.00043 -0.00032 -0.00014 -0.00156 0.00398 -0.00018 0.00137 -0.00191 -0.00066 0.00003 -0.00020 -0.00082 0.00073 -0.00015 -0.00052 0.00067 -0.00044 -0.00048 0.00092 -0.00055 0.00187 -0.00132 0.00046 -0.00023 0.00004 0.00020 -0.00007 -0.00089 0.00096 0.00023 0.00050 -0.00073 0.00223 -0.00015 -0.00208 -0.00021 0.00005 0.00015 -0.00179 0.00178 0.00001 0.00018 0.00020 0.00008 0.00010 0.00028 -0.00030 0.00037 -0.00021 -0.00008 -0.00022 -0.00003 -0.00017 -0.00026 0.00032 -0.00031 0.00027 0.00025 0.00028 0.00014 0.00016 0.00082 -0.00058 0.00093 -0.00047 -0.00033 -0.00017 -0.00107 0.00048 -0.00005 -0.00008 0.00003 -0.00001 0.00002 -0.00012 0.00001 -0.00013 0.00005 0.00008 0.00007 0.00011 -0.00064 -0.00059 -0.00058 0.00051 -0.00014 -0.00034 0.00006 0.00004 -0.00054 0.00194 -0.00006 -0.00078 -0.00117 0.00088 -0.00002 -0.00008 0.00001 0.00004 0.00050 -0.00150 0.00099 0.00109 -0.00065 -0.00045 -0.00082 -0.00014 0.00097 0.00164 -0.00005 -0.00043 0.00048 0.00021 -0.00022 0.00001 0.00157 -0.00067 -0.00091 0.00047 0.00075 -0.00122 0.00073 0.00041 -0.00114 0.00016 0.00053 -0.00067 -0.00087 -0.00137 -0.00024 -0.00075 -0.00160 0.00143 -0.00217 0.00087 0.00026 0.00102 0.00008 0.00084 0.00152 -0.00152 0.00170 -0.00134 -0.00191 -0.00219 -0.00107 -0.00135 -0.00680 0.00482 -0.00759 0.00403 0.00248 0.00154 0.00875 -0.00410 -0.00006 0.00026 0.00009 0.00041 -0.00009 0.00070 0.00031 0.00110 -0.00020 -0.00051 -0.00074 -0.00105 -0.00081 -0.00104 -0.00104 0.00055 -0.00023 -0.00077 -0.00025 -0.00010 -0.00210 0.00592 -0.00024 0.00060 -0.00307 0.00022 0.00001 -0.00029 -0.00081 0.00077 0.00035 -0.00202 0.00167 0.00066 -0.00113 0.00047 -0.00137 0.00172 -0.00035 0.00210 -0.00029 -0.00039 0.00068 0.00014 -0.00111 0.00097 0.00180 -0.00016 -0.00164 0.00270 0.00060 -0.00330 0.00052 0.00046 -0.00099 -0.00165 0.00229 -0.00067 -0.00069 -0.00118 -0.00017 -0.00065 -0.00132 0.00114 -0.00180 0.00066 0.00018 0.00081 0.00005 0.00068 0.00127 -0.00120 0.00139 -0.00108 -0.00166 -0.00191 -0.00093 -0.00118 -0.00598 0.00424 -0.00666 0.00356 0.00215 0.00137 0.00769 -0.00362 -0.00011 0.00018 0.00012 0.00040 -0.00007 0.00059 0.00032 0.00097 -0.00015 -0.00042 -0.00067 -0.00094 2.37009 2.38050 2.67422 2.67475 1.92109 2.63896 2.68872 1.92497 2.62575 2.77401 1.93497 2.52814 2.63648 2.61226 1.92143 1.91904 2.71551 2.63308 1.92751 2.24948 2.10620 1.95415 2.18028 2.14875 2.20528 2.10829 1.96962 2.02915 2.12125 2.10918 2.05275 1.87251 2.35795 2.05272 2.19448 1.84953 2.23918 2.07993 2.00611 2.19715 2.22910 2.23300 1.82108 2.04166 2.20756 2.03393 -0.00045 3.14071 3.14146 -0.00057 3.14072 0.00073 -0.00116 -3.14114 -3.14150 0.00051 0.00003 -3.14115 -3.14075 -0.00077 0.00091 3.14089 3.14029 -0.00145 -0.00069 3.14075 3.13699 0.00325 -0.00517 -3.13891 -3.14000 0.00108 -3.13569 -0.00280 0.00020 -3.14122 -3.14154 0.00022 -0.00004 -3.14120 -3.14129 0.00074 3.14153 -0.00023 -0.00053 3.14090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000950 0.000217 0.009547 0.002585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.032978e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 11 12 8 11 13 9 11 14 10 12 15 9 12 10 16 17 9 10 1.2546 1.2603 1.4157 1.4151 1.0167 1.3969 1.4229 1.0187 1.3906 1.4648 1.0241 1.3375 1.3968 1.3822 1.0168 1.0157 1.4374 1.393 -DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 8 8 11 9 9 11 10 10 12 9 10 10 16 3 3 9 4 4 6 5 5 7 1 1 3 2 2 5 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 13 13 11 14 14 12 15 15 12 16 17 17 9 10 10 6 8 8 7 8 8 3 4 4 5 6 6 110.4179 129.0013 120.5808 111.9269 124.9858 123.0873 126.4316 120.6975 112.8709 116.1411 121.5553 120.8696 117.5751 107.2789 135.1644 117.5567 125.6313 105.9794 128.3894 119.0163 114.9072 126.0766 127.6883 127.9148 104.3969 117.0731 126.3527 116.574 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 11 11 13 13 8 8 13 13 11 11 14 14 9 9 14 14 12 12 15 15 10 10 15 15 12 12 9 9 16 16 17 17 3 3 10 10 3 3 9 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 9 9 12 12 10 10 10 10 9 9 9 9 10 10 10 9 10 9 10 1 4 1 4 6 8 6 8 1 3 1 3 7 8 7 8 2 6 2 6 4 8 2 5 5 8 5 8 4 6 4 6 5 7 5 0.0138 180.017 180.0018 0.005 180.0259 -0.0232 0.0368 -180.0123 -180.0045 -0.0168 -0.0011 -180.0134 -180.0244 0.0248 -0.0278 180.0215 180.0208 0.0265 0.014 180.0197 180.0787 -0.0565 0.085 -180.0502 -180.0318 -0.0166 -180.1024 0.047 0.0177 -179.9888 -180.004 -0.0104 0.0017 -180.0111 -180.0008 -0.0136 180.0048 0.011 0.0082 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 162.08579999999995 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-0.00362 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13245 0.85925 0.97305 0.82773 1.04632 1.29412 1.06845 0.20263 0.42116 0.37956 1.13246 0.85925 0.97177 0.83381 1.10037 1.25805 1.04658 0.24010 0.39715 0.37920 1.15901 0.83120 0.81903 0.72341 0.97563 0.98678 1.20371 0.07739 0.18351 0.47668 1.15907 0.83113 0.82813 0.71120 0.98045 1.00444 1.17080 0.05682 0.19872 0.45639 1.15910 0.83116 0.82841 0.71337 0.97517 0.98732 1.18332 0.14034 0.13558 0.46599 1.15960 0.83041 0.88075 0.70309 0.91426 1.14052 0.93374 -0.14938 0.28455 0.28706 1.15896 0.83145 0.81051 0.73677 0.99003 0.95241 1.23885 0.21467 0.17468 0.55442 1.17396 0.81425 0.74495 0.24511 0.85679 0.91790 0.95123 -0.09261 0.01665 0.23926 1.17428 0.81412 0.77764 0.23374 0.88767 0.91081 0.81047 -0.08364 0.18174 0.19362 1.17422 0.81418 0.76595 0.12273 0.90690 0.85497 0.85249 0.04262 -0.03953 0.16242 1.17437 0.81430 0.78528 0.11133 0.88662 0.83472 0.81269 0.07872 0.23734 0.15429 1.17438 0.81432 0.78899 0.17389 0.90377 0.83142 0.80661 0.10931 0.24785 0.17216 0.49099 0.19148 0.48169 0.15838 0.49234 0.17770 0.49276 0.17865 0.49311 0.18150 -0.4560 8.3419 -0.0045 8.3544 -92.6169 -52.2577 -69.7823 14.3530 0.0042 -0.0036 -21.0646 19.2946 1.7700 14.3530 0.0042 -0.0036 40.6393 49.3983 -0.0007 -21.5633 55.9838 -0.0494 -1.0218 -7.3568 -0.0246 -0.0037 -2077.8574 -552.5582 -66.0111 94.6464 0.0845 73.5876 -0.0778 -0.0074 -0.0009 -348.9403 -275.8832 -149.4100 0.0401 -0.0217 -6.7275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.067150 0.000000 2.397413 5.474590 0.000000 2.406845 4.783534 2.242475 0.000000 5.830546 2.326857 3.741718 4.020953 0.000000 4.784669 2.371948 3.604003 2.432515 2.434602 0.000000 5.609732 4.710473 3.213028 4.736845 2.389357 4.297276 0.000000 3.541432 4.100873 1.415688 2.263397 2.346420 2.498592 2.473563 0.000000 3.549401 3.518400 2.297647 1.396884 2.643630 1.337518 3.737260 1.437416 0.000000 4.894674 3.636723 2.596408 3.567680 1.390600 2.918409 1.382233 1.392962 2.420559 0.000000 1.254628 5.850146 1.415129 1.422943 4.581735 3.622768 4.551929 2.324775 2.336782 3.704341 0.000000 5.861685 1.260256 4.214675 3.655582 1.464808 1.396791 3.780157 2.848404 2.320820 2.549271 4.628897 0.000000 2.701980 6.297974 1.016716 3.210168 4.357553 4.572481 3.233087 2.202172 3.292400 3.049393 2.121385 5.049417 0.000000 2.753398 5.121715 3.221842 1.018703 4.771476 2.771700 5.718928 3.249845 2.149622 4.497516 2.155271 4.137909 4.150484 0.000000 6.816960 2.442932 4.646877 5.044531 1.024066 3.316149 2.604609 3.293447 3.663549 2.106291 5.575094 2.088154 5.155548 5.780034 0.000000 6.622012 4.787143 4.224613 5.632873 2.612355 4.861897 1.016775 3.383365 4.521012 2.101278 5.545651 4.077152 4.234299 6.586728 2.411926 0.000000 5.318273 5.642582 3.003908 4.903289 3.317307 4.939655 1.015666 2.735448 4.145383 2.093508 4.416435 4.629107 2.710070 5.918735 3.617049 1.738248 0.000000 1.7578241 0.7168209 0.5091822 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= 128 128 128 128 128 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 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= 3403 NPrTT= 18033 LenC2= 3197 LenP2D= 11601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -616.716495356146 -616.659739552065 0.056755804081 -616.724275537055 -0.064535984990 -616.420546914218 0.303728622837 -617.010736889875 -0.590189975657 -617.013072876628 -0.002335986753 -617.020314376750 -0.007241500123 -617.021657877833 -0.001343501082 -617.021710130473 -0.000052252640 -617.021714679170 -0.000004548697 -617.021716909238 -0.000002230068 -617.021703109438 0.000013799800 -617.021702460699 0.000000648739 -617.021703357273 -0.000000896574 -617.021703345049 0.000000012223 -617.021703368548 -0.000000023499 -617.021703369307 -0.000000000759 -617.021703369392 -0.000000000085 -617.021703369393 -0.000000000001 -617.021703369397 -0.000000000004 -617.021703369 20 6.153709489583e+02 -2.829829751796e+03 9.042209454983e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.79401906e-01 3.28196660e+00 -1.76960097e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.047307927 -0.004423752 -0.000034373 0.045590701 -0.011998371 -0.000011555 -0.024881523 0.004379178 -0.000057139 -0.000561803 -0.004539533 -0.000042625 -0.004851350 0.028302557 -0.000030468 0.024631793 -0.022809340 -0.000026986 0.010613088 0.012322748 0.000007482 0.003775132 -0.048747198 -0.000004760 -0.022454047 0.040555772 -0.000007999 0.021345791 0.010027969 -0.000012847 0.006442626 0.011133728 0.000139279 -0.008365772 -0.016760717 0.000070637 -0.011617607 -0.002500574 0.000006199 -0.003635067 -0.003111850 -0.000001006 0.010021628 -0.005064482 0.000006479 -0.000258678 0.008539472 0.000001801 0.001513016 0.004694392 -0.000002117 0.048747198 0.016182141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -617.040461060353 -617.040501121308 -0.000040060955 -617.040481174442 0.000019946866 -617.040504574705 -0.000023400264 -617.040505510747 -0.000000936042 -617.040505557876 -0.000000047129 -617.040505563850 -0.000000005974 -617.040505564497 -0.000000000647 -617.040505564510 -0.000000000014 -617.040505564516 -0.000000000006 -617.040505564517 -0.000000000001 -617.040505565 11 6.144251044277e+02 -2.801087188566e+03 8.904642099431e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 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 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 -18.754957 -18.730254 -14.071017 -14.069782 -14.068303 -14.062062 -14.001299 -10.050811 -10.042024 -10.027590 -10.007034 -9.973446 -0.994893 -0.967698 -0.932276 -0.920097 -0.874084 -0.851502 -0.827156 -0.726769 -0.642610 -0.624823 -0.610859 -0.556514 -0.547972 -0.521795 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13253 0.85919 0.97662 0.84361 1.02011 1.28504 1.07469 0.21666 0.42726 0.39206 1.13252 0.85920 0.97477 0.84968 1.06227 1.26144 1.05555 0.23826 0.41439 0.39164 1.15908 0.83119 0.81818 0.74442 0.95023 0.98392 1.19791 0.09604 0.18852 0.48355 1.15912 0.83113 0.82629 0.73203 0.96340 1.00066 1.16466 0.06580 0.20477 0.46189 1.15919 0.83111 0.82857 0.74338 0.96718 0.97741 1.16480 0.13910 0.17091 0.46946 1.15969 0.83039 0.88160 0.73328 0.88738 1.12727 0.93528 -0.13942 0.29441 0.30494 1.15900 0.83144 0.81163 0.74379 0.99193 0.94558 1.22900 0.22120 0.17569 0.54949 1.17405 0.81434 0.74281 0.28379 0.82038 0.90623 0.94881 -0.09405 -0.00833 0.24749 1.17434 0.81418 0.77529 0.26932 0.86777 0.90353 0.80427 -0.07974 0.15545 0.19984 1.17434 0.81424 0.76984 0.17096 0.89348 0.84058 0.82568 0.03128 -0.04223 0.16440 1.17445 0.81436 0.78553 0.13614 0.87469 0.82476 0.80069 0.06235 0.23619 0.16150 1.17451 0.81432 0.79044 0.20954 0.89426 0.79970 0.79282 0.08932 0.23831 0.17957 0.48809 0.19121 0.48055 0.16382 0.48712 0.18172 0.48935 0.17768 0.49071 0.17901 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 N N C C C C C H H H H H -0.227769 -0.239719 -0.453041 -0.409754 -0.451109 -0.014803 -0.658743 0.164460 0.115739 0.357429 0.129354 0.017210 0.320699 0.355636 0.331163 0.332975 0.330273 0.00000 -8.92462141e-02 3.42909007e+00 -9.43819883e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2268 8.7159 -0.0024 8.7188 -93.6696 -51.4030 -70.4735 13.8849 -0.0076 0.0011 -21.8209 20.4457 1.3752 13.8849 -0.0076 0.0011 45.0036 55.8211 0.0018 -18.4470 60.8975 -0.0201 -0.5641 -7.0052 -0.0098 0.0090 -2217.9998 -544.8294 -67.2797 76.1678 -0.0646 71.6423 0.0046 -0.0046 0.0197 -365.1089 -294.3021 -153.2734 0.0307 -0.0133 -10.1502 0 -617.0405056 2.207E-9 4.817E-4 -16.2233244,15.2008756,1.0224488,10.3231044,-0.0056344,0.000844 C01 [X(C5H5N5O2)] -0.0892462 3.4290901 -0.0009438 @ 0.000643380 0.000055585 0.000040131 -0.000486844 0.000284383 -0.000132201 0.000343773 -0.000125608 0.000038113 0.000083152 0.000650182 0.000049214 -0.000103494 0.001175764 -0.000083056 0.000339747 0.001158591 -0.000090163 -0.000327917 0.000552037 -0.000005827 -0.000480948 0.000330879 0.000005721 -0.000165367 -0.001057534 -0.000051505 0.000633089 -0.000663544 -0.000004264 -0.001046926 -0.000406014 -0.000110893 0.000244325 -0.001828468 0.000331074 0.000282294 0.000043752 0.000001539 0.000062077 0.000016614 0.000005114 -0.000098239 0.000005171 0.000003594 0.000031357 -0.000065685 -0.000001370 0.000046541 -0.000126106 0.000004780 162.08579999999995 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000092268 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H5N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.08579999999995 0 1 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11385.inp" -scrdir="/scratch/" chk=000092268-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 000092268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 2 2 2 2 2 0 0 0 0 0 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| 0.001830 0.000485 0.008316 0.002520 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.081705e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.1573510171 130 308 130 43 43 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 0 162.08579999999995 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 7.067150 0.000000 2.397413 5.474590 0.000000 2.406845 4.783534 2.242476 0.000000 5.830545 2.326858 3.741718 4.020953 0.000000 4.784669 2.371947 3.604004 2.432515 2.434602 0.000000 5.609732 4.710473 3.213027 4.736846 2.389357 4.297276 0.000000 3.541432 4.100874 1.415687 2.263397 2.346420 2.498593 2.473563 0.000000 3.549400 3.518400 2.297647 1.396884 2.643630 1.337519 3.737261 1.437417 0.000000 4.894674 3.636722 2.596408 3.567681 1.390599 2.918408 1.382233 1.392962 2.420559 0.000000 1.254627 5.850145 1.415130 1.422942 4.581735 3.622768 4.551930 2.324775 2.336781 3.704341 0.000000 5.861685 1.260255 4.214675 3.655582 1.464808 1.396791 3.780157 2.848405 2.320820 2.549271 4.628897 0.000000 2.701980 6.297973 1.016716 3.210168 4.357552 4.572481 3.233087 2.202171 3.292400 3.049393 2.121386 5.049416 0.000000 2.753399 5.121714 3.221842 1.018702 4.771476 2.771700 5.718928 3.249845 2.149621 4.497516 2.155270 4.137909 4.150483 0.000000 6.816959 2.442933 4.646876 5.044532 1.024065 3.316150 2.604609 3.293447 3.663549 2.106290 5.575094 2.088154 5.155547 5.780034 0.000000 6.622011 4.787143 4.224612 5.632873 2.612355 4.861897 1.016775 3.383365 4.521012 2.101278 5.545651 4.077152 4.234298 6.586727 2.411925 0.000000 5.318274 5.642583 3.003908 4.903290 3.317307 4.939655 1.015666 2.735448 4.145383 2.093509 4.416436 4.629107 2.710070 5.918735 3.617048 1.738248 0.000000 C5H5N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.08579999999995 AuxInfo=1/0/N:8,10,9,11,12,7,3,5,4,6,1,2/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.1,12.1/rA:17O1O1NNNN2NC3C3C3C3C3HHHHH/rB:;;;;;;s3;s4s6s8;s5s7s8;s1s3s4;s2s5s6;s3;s4;s5;s7;s7;/rC:;;;;;;;;;;;;;;;;; 1.7578237 0.7168209 0.5091822 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= 3403 NPrTT= 18033 LenC2= 3197 LenP2D= 11601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.60D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 127 127 127 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -616.739903227076 -616.650020555219 0.089882671857 -616.698643989584 -0.048623434365 -614.392148911700 2.306495077884 -616.860673186294 -2.468524274594 -616.970017665264 -0.109344478970 -617.028919951850 -0.058902286586 -617.039156165161 -0.010236213310 -617.040220966551 -0.001064801390 -617.040476211736 -0.000255245184 -617.040524279208 -0.000048067473 -617.040528000997 -0.000003721788 -617.040528809982 -0.000000808986 -617.040516742064 0.000012067919 -617.040516828995 -0.000000086932 -617.040516789756 0.000000039239 -617.040516886121 -0.000000096365 -617.040516890980 -0.000000004859 -617.040516891291 -0.000000000311 -617.040516891328 -0.000000000037 -617.040516891322 0.000000000005 -617.040516891 21 6.144250184229e+02 -2.801086958859e+03 8.904640725275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 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= 6.93D-15 1.85D-09 XBig12= 4.00D+02 1.36D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.93D-15 1.85D-09 XBig12= 1.14D+02 1.70D+00. 51 vectors produced by pass 2 Test12= 6.93D-15 1.85D-09 XBig12= 6.01D-01 1.13D-01. 51 vectors produced by pass 3 Test12= 6.93D-15 1.85D-09 XBig12= 4.74D-04 2.56D-03. 45 vectors produced by pass 4 Test12= 6.93D-15 1.85D-09 XBig12= 1.36D-07 3.92D-05. 14 vectors produced by pass 5 Test12= 6.93D-15 1.85D-09 XBig12= 1.14D-11 4.01D-07. 2 vectors produced by pass 6 Test12= 6.93D-15 1.85D-09 XBig12= 1.95D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 265 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.314 -1.961 109.086 0.004 0.006 38.852 329.191 -6.456 241.889 0.030 0.026 56.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT474S 2017-06-20T03:50:57.000+02:00 -18.75496 -18.73025 -14.07102 -14.06979 -14.06830 -14.06207 -14.00131 -10.05082 -10.04202 -10.02759 -10.00704 -9.97345 -0.99490 -0.96770 -0.93228 -0.92010 -0.87409 -0.85150 -0.82716 -0.72677 -0.64261 -0.62483 -0.61086 -0.55652 -0.54797 -0.52180 -0.49611 -0.48174 -0.46249 -0.44893 -0.43993 -0.40656 -0.37708 -0.36361 -0.35342 -0.32673 -0.29928 -0.26324 -0.24236 -0.23563 -0.23078 -0.21356 -0.18704 -0.07605 -0.02654 -0.01099 -0.00331 0.02520 0.05332 0.05951 0.07615 0.07791 0.10930 0.11064 0.13643 0.15431 0.17833 0.19180 0.20237 0.21708 0.22196 0.23666 0.25090 0.27082 0.27325 0.30117 0.30534 0.30607 0.31888 0.32766 0.35055 0.36793 0.36975 0.37219 0.39505 0.39858 0.42737 0.46622 0.47780 0.49327 0.50976 0.52300 0.53431 0.54529 0.56200 0.56677 0.57290 0.62239 0.65483 0.68974 0.70732 0.72018 0.74373 0.76392 0.76615 0.78677 0.78758 0.80435 0.82907 0.83908 0.86250 0.88837 0.90689 0.93878 0.96423 0.97005 1.00484 1.03834 1.07222 1.09703 1.16316 1.27929 1.35202 1.39516 1.45720 1.50616 1.62973 1.66284 22.25997 22.39047 22.43482 22.52927 22.65855 31.39329 31.43451 31.47049 31.49579 31.54350 41.52408 41.54979 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 N N C C C C C H H H H H -0.227738 -0.239712 -0.453074 -0.409771 -0.451192 -0.014795 -0.658714 0.164471 0.115674 0.357475 0.129319 0.017288 0.320712 0.355643 0.331169 0.332975 0.330269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N N N C C C C C -0.227738 -0.239712 -0.132361 -0.054129 -0.120023 -0.014795 0.004530 0.164471 0.115674 0.357475 0.129319 0.017288 0.00000 -8.49783384e-02 3.42921447e+00 9.43374202e-04 1.50313974e+02 -1.96109117e+00 1.09086408e+02 4.46324766e-03 5.61306266e-03 3.88521578e+01 -9.1993 -0.0005 -0.0001 0.0009 6.4532 7.9706 98.2276 121.2973 167.2154 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 98.2190 121.2952 167.2130 204.0364 230.4620 261.5026 318.9681 319.8431 372.2823 445.2877 452.5766 461.4604 549.0388 563.5031 593.7298 611.6129 624.5949 624.8571 702.8372 721.2449 741.6597 744.2899 816.2970 900.6058 954.2736 1025.3021 1057.1704 1127.8028 1221.7375 1254.4813 1304.4675 1320.3866 1357.7346 1426.7957 1459.5080 1590.1331 1640.5552 1652.9453 1699.1185 1721.4458 3523.1675 3565.7919 3612.6764 3622.3616 3702.0831 5.7306 4.5329 3.1024 1.3083 5.1594 5.8096 4.3196 5.9551 1.6145 9.9397 7.6672 1.2125 8.4654 7.0067 1.9198 2.5155 1.1115 3.8997 9.3601 7.1719 10.7011 7.4286 5.9565 4.3590 3.7415 2.1207 7.1219 3.1979 2.9607 3.6648 1.7863 1.6733 2.5403 5.8964 4.7863 6.4585 1.8757 2.1753 8.4662 8.1377 1.0778 1.0465 1.0810 1.0811 1.1039 0.0326 0.0393 0.0511 0.0321 0.1615 0.2341 0.2589 0.3589 0.1318 1.1612 0.9253 0.1521 1.5035 1.3109 0.3987 0.5544 0.2555 0.8971 2.7242 2.1981 3.4681 2.4246 2.3385 2.0831 2.0074 1.3135 4.6896 2.3965 2.6037 3.3981 1.7908 1.7188 2.7590 7.0723 6.0071 9.6216 2.9743 3.5017 14.4009 14.2082 7.8822 7.8400 8.3129 8.3576 8.9141 2.0098 0.2605 0.7073 1.9997 3.1323 1.3568 0.0241 2.6721 130.8204 2.3156 7.2345 273.0988 1.4115 7.6241 8.6510 39.8416 222.0260 9.1278 29.9158 1.4966 55.1476 25.3616 0.5027 29.7666 29.9110 10.3971 2.1798 28.6077 61.1652 51.3699 29.8824 21.8284 133.6052 182.1967 18.2228 371.9178 586.0790 344.4514 946.4967 108.9442 45.6441 107.3546 101.8075 50.0942 32.5879 8 8 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.25 0.00 0.00 0.33 0.00 0.00 0.09 0.00 0.00 -0.26 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 -0.20 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 -0.49 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.58 0.00 0.00 0.29 0.00 0.00 0.14 0.00 0.00 0.39 0.00 0.00 0.36 0.00 0.00 -0.08 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.06 0.00 0.00 -0.29 0.00 0.00 -0.02 0.00 0.00 0.13 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