Gaussian 09 GINC-KIMIK2107 CBGUSER 000146834 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.12069999999989 0 1 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25689.inp" -scrdir="/scratch/" chk=000146834.chk nprocshared=8 mem=21GB #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 000146834 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 15 9 25 10 27 16 17 11 12 14 17 24 14 15 16 17 26 10 11 18 13 19 15 14 16 20 21 22 23 1.4378 0.9724 1.426 0.9724 1.2256 1.2322 1.3466 1.3482 1.4022 1.3852 1.0153 1.349 1.3494 1.3899 1.3962 1.0162 1.5511 1.4888 1.0977 1.5222 1.0967 1.3779 1.3805 1.4682 1.0953 1.0957 1.0941 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 10 11 14 14 17 14 16 16 17 1 1 1 10 10 11 2 2 2 9 9 13 5 5 9 5 5 14 10 10 10 20 20 21 6 6 7 7 7 11 3 3 8 4 4 6 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 27 12 17 24 24 15 17 26 26 10 11 18 11 18 18 9 13 19 13 19 19 9 15 15 14 16 16 20 21 22 21 22 22 7 12 12 11 23 23 8 12 12 6 8 8 107.4976 107.6737 115.6104 123.2899 117.3683 119.3418 116.4471 126.557 116.7644 116.6786 108.3312 109.8927 105.7613 115.8274 107.4349 109.1025 110.6567 108.269 106.515 113.1602 108.5725 109.4526 117.5604 121.9375 120.5021 123.0101 116.6155 120.3745 111.553 110.2926 111.2816 106.2959 108.9281 108.3127 119.4259 119.6894 120.8846 122.1103 115.2224 122.6673 124.5043 120.6339 114.8618 122.47 122.3026 115.2274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 25 25 25 27 27 27 12 12 11 11 17 17 24 24 14 14 24 24 15 15 14 14 17 17 26 26 16 16 26 26 1 1 1 11 11 11 18 18 18 1 1 10 10 18 18 2 2 2 9 9 9 19 19 19 5 5 9 9 5 5 16 16 5 5 14 14 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 9 9 9 10 10 10 11 11 12 12 14 14 14 14 17 17 17 17 14 14 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 11 18 9 13 19 9 15 14 16 7 12 7 12 4 8 4 8 6 12 11 23 3 12 3 12 4 6 4 6 2 13 19 2 13 19 2 13 19 5 15 5 15 5 15 20 21 22 20 21 22 20 21 22 7 23 7 23 6 7 6 7 3 8 3 8 -56.8571 175.7006 58.0712 177.3214 -58.1308 59.4937 -179.9707 0.0072 -0.011 -179.9953 -179.9878 -0.0181 0.0163 179.986 179.9904 0.0148 -0.0138 -179.9894 179.9759 0.0066 -0.0103 -179.9724 179.9933 0.0151 -0.0118 -179.99 -179.9897 -0.0141 0.0154 179.991 -60.8882 177.3992 55.6735 63.0702 -58.6424 179.6319 -174.7156 63.5718 -58.1538 65.1812 -114.797 -57.9612 122.0606 -179.2865 0.7353 -56.7362 61.1494 -178.6161 66.3073 -175.8072 -55.5727 -172.4624 -54.5768 65.6577 0.0034 179.9627 179.9807 -0.0601 -179.965 0.0043 0.0187 179.9879 -0.0113 179.9679 -179.996 -0.0168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6735 LenP2D= 22683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.98D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00433 0.00642 0.01067 0.01415 0.01553 0.01759 0.01782 0.01790 0.01833 0.01929 0.02018 0.02105 0.02315 0.02379 0.02504 0.02740 0.03754 0.04631 0.05062 0.05450 0.05700 0.06081 0.06467 0.07988 0.08779 0.13353 0.15207 0.15959 0.15984 0.16008 0.16222 0.16945 0.18234 0.18491 0.19080 0.20879 0.21544 0.22067 0.23514 0.23548 0.23970 0.24852 0.25033 0.25146 0.25280 0.28677 0.29450 0.31644 0.33643 0.34206 0.34235 0.34361 0.34640 0.35132 0.35648 0.37552 0.39613 0.41748 0.43561 0.44231 0.44958 0.44987 0.45123 0.46648 0.46907 0.48960 0.51728 0.52004 0.52281 0.55372 0.56016 0.57297 0.90340 0.92438 RFO step: Lambda=-4.01196762D-07. 1 2 3 0.00245431 0.00000376 0.00000000 0.00000197 0.00000040 0.00000040 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.78771 1.89234 2.79359 1.89517 2.37257 2.37093 2.58316 2.56644 2.62631 2.65787 1.93565 2.58379 2.56587 2.68449 2.67109 1.93846 2.93764 2.87797 2.08691 2.90184 2.08767 2.69605 2.69773 2.81981 2.08678 2.08451 2.09132 2.06804 1.82696 1.85960 2.06845 2.16742 2.06778 2.04798 2.02736 2.24884 2.02815 2.00619 1.89483 1.89067 1.84151 1.98889 1.92682 1.91480 1.88343 1.96733 1.81129 2.00734 1.86224 1.91920 2.06114 2.08993 2.13045 2.10438 2.08396 2.09485 1.95163 1.90797 1.93820 1.88408 1.89321 1.88686 2.05361 2.09941 2.13016 2.14599 2.03250 2.10469 2.11987 2.19281 1.97051 2.14947 2.14843 1.98528 0.62660 -1.54154 2.69213 -1.14527 1.09053 -3.11691 -3.06981 0.01107 -0.00087 -3.14149 -3.13737 0.00258 0.00770 -3.13554 -3.14004 0.00372 -0.00189 -3.14131 -3.13111 0.01216 -0.00158 3.13605 3.13758 -0.00537 -0.00449 3.13574 -3.14143 -0.00201 0.00063 3.14006 -0.90290 -3.11558 1.03435 1.20564 -1.00705 -3.14030 -2.91362 1.15688 -0.97638 1.53262 -1.54676 -0.57823 2.62556 -2.74862 0.45518 -1.08062 1.00471 3.08514 1.08855 -3.10930 -1.02888 -3.09237 -1.00704 1.07338 -0.01028 3.13544 3.06811 -0.06936 3.13188 -0.01143 -0.01068 3.12918 0.00908 -3.13108 -3.13154 0.01147 -0.00002 -0.00002 -0.00016 0.00009 -0.00010 -0.00005 -0.00011 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00008 -0.00003 -0.00006 -0.00001 0.00005 0.00007 -0.00002 0.00004 0.00000 0.00004 -0.00016 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00013 -0.00004 -0.00009 0.00002 -0.00003 0.00001 0.00004 -0.00006 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00003 -0.00004 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00005 -0.00015 0.00013 -0.00002 0.00003 0.00001 -0.00009 0.00006 -0.00002 0.00000 0.00000 0.00011 -0.00004 0.00008 0.00001 0.00000 -0.00021 0.00005 0.00001 0.00000 0.00001 0.00009 0.00004 -0.00006 0.00001 0.00000 -0.00002 -0.00001 0.00027 0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00004 -0.00004 -0.00023 0.00019 0.00004 -0.00002 0.00000 -0.00006 0.00015 -0.00005 -0.00009 0.00007 0.00009 0.00002 -0.00010 -0.00002 0.00002 0.00000 -0.00007 0.00010 0.00008 -0.00002 -0.00001 -0.00008 -0.00002 0.00003 -0.00001 0.00000 0.00006 -0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00112 0.00089 0.00106 0.00031 0.00020 0.00035 -0.00006 0.00008 -0.00024 -0.00028 -0.00005 -0.00008 0.00008 0.00005 0.00004 -0.00002 -0.00009 -0.00015 -0.00009 -0.00005 -0.00011 -0.00019 0.00032 0.00034 0.00008 0.00010 -0.00019 -0.00014 0.00005 0.00010 -0.00118 -0.00106 -0.00105 -0.00108 -0.00097 -0.00096 -0.00095 -0.00083 -0.00082 0.00151 0.00136 0.00138 0.00122 0.00121 0.00105 -0.00017 -0.00019 -0.00017 -0.00027 -0.00028 -0.00026 -0.00037 -0.00038 -0.00036 0.00010 0.00019 0.00026 0.00035 0.00027 0.00024 0.00031 0.00027 -0.00035 -0.00037 -0.00039 -0.00040 0.00003 -0.00017 -0.00042 0.00021 -0.00014 -0.00006 -0.00027 0.00015 -0.00006 0.00016 -0.00002 0.00009 -0.00022 0.00006 -0.00020 -0.00003 0.00007 0.00026 -0.00006 0.00017 0.00000 0.00017 -0.00043 -0.00016 -0.00009 0.00005 0.00001 0.00002 0.00019 -0.00032 0.00010 -0.00006 0.00011 -0.00004 0.00000 -0.00005 -0.00011 0.00016 0.00004 0.00036 -0.00022 -0.00008 0.00017 -0.00028 0.00016 0.00007 -0.00010 0.00023 0.00016 -0.00055 0.00064 -0.00017 -0.00050 0.00003 -0.00009 0.00006 0.00029 -0.00055 0.00000 -0.00007 0.00021 0.00011 -0.00004 0.00007 -0.00003 0.00008 -0.00002 -0.00006 -0.00002 0.00000 0.00002 -0.00015 0.00017 -0.00002 -0.00006 -0.00022 0.00005 -0.00013 0.00035 -0.00033 0.00011 -0.00052 0.00001 -0.00004 0.00075 0.00024 0.00042 -0.00009 0.00066 -0.00071 0.00098 -0.00039 -0.00109 -0.00057 0.00004 -0.00102 -0.00146 0.00149 -0.00195 0.00100 -0.00161 -0.00025 -0.00113 0.00024 -0.00070 -0.00110 -0.00067 -0.00026 -0.00066 -0.00023 -0.00055 -0.00095 -0.00052 0.00225 0.00288 0.00199 0.00262 0.00204 0.00267 -0.00039 -0.00065 -0.00087 0.00008 -0.00018 -0.00040 0.00003 -0.00023 -0.00044 0.00052 0.00162 -0.00009 0.00100 0.00110 0.00057 0.00116 0.00062 0.00128 -0.00182 0.00123 -0.00187 0.00008 -0.00032 -0.00029 0.00019 -0.00011 -0.00005 -0.00035 0.00021 -0.00008 0.00016 -0.00002 0.00020 -0.00025 0.00014 -0.00019 -0.00003 -0.00014 0.00031 -0.00005 0.00017 0.00001 0.00026 -0.00039 -0.00022 -0.00007 0.00004 -0.00001 0.00001 0.00046 -0.00030 0.00012 -0.00007 0.00008 0.00000 -0.00001 -0.00003 -0.00015 0.00018 0.00008 0.00032 -0.00045 0.00011 0.00021 -0.00030 0.00015 0.00001 0.00005 0.00019 0.00006 -0.00048 0.00073 -0.00015 -0.00060 0.00001 -0.00007 0.00006 0.00022 -0.00045 0.00008 -0.00009 0.00021 0.00003 -0.00006 0.00009 -0.00003 0.00008 0.00004 -0.00012 -0.00005 0.00005 0.00000 -0.00014 0.00017 -0.00004 0.00107 0.00068 0.00111 0.00018 0.00056 0.00002 0.00004 -0.00044 -0.00023 -0.00032 0.00070 0.00016 0.00050 -0.00004 0.00069 -0.00073 0.00089 -0.00053 -0.00118 -0.00062 -0.00007 -0.00121 -0.00114 0.00183 -0.00187 0.00110 -0.00180 -0.00038 -0.00108 0.00034 -0.00187 -0.00216 -0.00172 -0.00134 -0.00163 -0.00118 -0.00149 -0.00178 -0.00134 0.00377 0.00424 0.00337 0.00384 0.00325 0.00372 -0.00057 -0.00084 -0.00104 -0.00019 -0.00046 -0.00066 -0.00034 -0.00061 -0.00081 0.00062 0.00180 0.00017 0.00135 0.00137 0.00080 0.00146 0.00089 0.00092 -0.00219 0.00084 -0.00227 2.78779 1.89202 2.79330 1.89536 2.37246 2.37087 2.58281 2.56666 2.62623 2.65803 1.93563 2.58398 2.56561 2.68463 2.67090 1.93843 2.93749 2.87828 2.08686 2.90201 2.08768 2.69631 2.69734 2.81959 2.08671 2.08455 2.09131 2.06805 1.82741 1.85931 2.06857 2.16735 2.06785 2.04798 2.02735 2.24880 2.02801 2.00637 1.89491 1.89098 1.84106 1.98900 1.92703 1.91450 1.88358 1.96734 1.81134 2.00752 1.86230 1.91872 2.06187 2.08977 2.12985 2.10438 2.08389 2.09492 1.95184 1.90752 1.93828 1.88399 1.89342 1.88689 2.05355 2.09951 2.13013 2.14607 2.03253 2.10457 2.11981 2.19286 1.97051 2.14933 2.14861 1.98525 0.62766 -1.54087 2.69324 -1.14510 1.09109 -3.11689 -3.06977 0.01063 -0.00110 3.14138 -3.13667 0.00273 0.00821 -3.13558 -3.13934 0.00300 -0.00100 3.14134 -3.13229 0.01154 -0.00165 3.13484 3.13644 -0.00355 -0.00636 3.13684 3.13995 -0.00239 -0.00045 3.14039 -0.90477 -3.11774 1.03263 1.20430 -1.00867 -3.14149 -2.91512 1.15509 -0.97772 1.53639 -1.54252 -0.57487 2.62941 -2.74537 0.45890 -1.08118 1.00387 3.08410 1.08836 -3.10977 -1.02954 -3.09271 -1.00765 1.07257 -0.00966 3.13724 3.06828 -0.06801 3.13326 -0.01063 -0.00922 3.13007 0.01001 -3.13327 -3.13070 0.00920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000036 0.009749 0.002454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.071819e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 13 15 9 25 10 27 16 17 11 12 14 17 24 14 15 16 17 26 10 11 18 13 19 15 14 16 20 21 22 23 1.4752 1.0014 1.4783 1.0029 1.2555 1.2546 1.3669 1.3581 1.3898 1.4065 1.0243 1.3673 1.3578 1.4206 1.4135 1.0258 1.5545 1.523 1.1043 1.5356 1.1047 1.4267 1.4276 1.4922 1.1043 1.1031 1.1067 1.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 10 11 14 14 17 14 16 16 17 1 1 1 10 10 11 2 2 2 9 9 13 5 5 9 5 5 14 10 10 10 20 20 21 6 6 7 7 7 11 3 3 8 4 4 6 1 2 5 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 27 12 17 24 24 15 17 26 26 10 11 18 11 18 18 9 13 19 13 19 19 9 15 15 14 16 16 20 21 22 21 22 22 7 12 12 11 23 23 8 12 12 6 8 8 104.677 106.5474 118.5132 124.1841 118.475 117.3406 116.1591 128.8488 116.2047 114.9464 108.5659 108.3273 105.5108 113.9548 110.3987 109.7101 107.9125 112.7197 103.7793 115.0118 106.6984 109.9619 118.0946 119.744 122.066 120.5718 119.402 120.0261 111.82 109.3187 111.0507 107.9497 108.4731 108.1093 117.663 120.2876 122.0494 122.9563 116.4536 120.5898 121.4595 125.6388 112.9016 123.1555 123.0962 113.7482 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 25 25 25 27 27 27 12 12 11 11 17 17 24 24 14 14 24 24 15 15 14 14 17 17 26 26 16 16 26 26 1 1 1 11 11 11 18 18 18 1 1 10 10 18 18 2 2 2 9 9 9 19 19 19 5 5 9 9 5 5 16 16 5 5 14 1 1 1 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 9 9 9 10 10 10 11 11 12 12 14 14 14 14 17 17 17 17 14 14 15 15 16 16 16 16 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 10 11 18 9 13 19 9 15 14 16 7 12 7 12 4 8 4 8 6 12 11 23 3 12 3 12 4 6 4 6 2 13 19 2 13 19 2 13 19 5 15 5 15 5 15 20 21 22 20 21 22 20 21 22 7 23 7 23 6 7 6 7 3 8 3 35.9013 -88.324 154.2475 -65.6194 62.4827 -178.5856 -175.887 0.6344 -0.0497 180.0058 -179.7579 0.1476 0.4414 -179.6531 -179.911 0.2133 -0.1082 180.016 -179.3994 0.6969 -0.0907 179.6822 179.7699 -0.3079 -0.2575 179.6647 180.0091 -0.1151 0.0362 179.912 -51.7321 -178.5096 59.2638 69.0781 -57.6995 -179.926 -166.9383 66.2841 -55.9424 87.8129 -88.623 -33.1304 150.4337 -157.4843 26.0798 -61.9148 57.5659 176.7654 62.3694 -178.15 -58.9504 -177.1799 -57.6993 61.5003 -0.5888 179.6474 175.7899 -3.9739 179.4437 -0.655 -0.6122 179.2891 0.5205 -179.3978 -179.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855375 0.000000 5.121632 4.276418 0.000000 8.143768 8.029097 4.619471 0.000000 2.943415 2.878237 2.700867 5.425969 0.000000 6.211334 6.401561 4.043309 2.295614 3.661857 0.000000 4.574698 5.264280 4.715247 4.671449 2.807554 2.375838 0.000000 6.412820 6.016113 2.315978 2.303581 3.624908 2.348804 4.099913 0.000000 1.437814 2.449511 4.966679 7.630614 2.425912 5.573254 3.743167 6.024448 0.000000 2.424074 1.426018 5.165266 8.310439 3.062153 6.403378 4.797337 6.536212 1.551121 0.000000 2.395923 3.043281 4.045079 6.164301 1.346632 4.084484 2.386665 4.689388 1.488770 2.575757 0.000000 4.175130 4.101941 2.343368 4.078737 1.348190 2.406092 2.374335 2.408941 3.644742 4.320459 2.280470 0.000000 3.795867 2.389920 5.653890 8.283421 3.635741 6.385867 4.798917 6.718784 2.565252 1.522242 3.103831 4.625463 0.000000 4.856770 5.145908 3.581981 3.580962 2.398164 1.402174 1.349025 2.751423 4.171625 5.049747 2.682935 1.380478 5.132776 0.000000 3.428182 4.334746 4.867057 5.852637 2.382290 3.586893 1.349364 4.876994 2.489506 3.649761 1.377938 2.658711 3.800261 2.293925 0.000000 5.160239 4.669135 1.225618 3.600781 2.397203 2.817760 3.715316 1.389864 4.822541 5.260951 3.617046 1.468151 5.594017 2.472011 4.126862 0.000000 6.931308 6.824034 3.611798 1.232203 4.193862 1.385218 3.663946 1.396213 6.414137 7.094446 4.958050 2.846534 7.130428 2.452977 4.746832 2.488533 0.000000 2.032156 3.367370 5.970875 8.204151 3.329210 6.022296 3.900787 6.808436 1.097694 2.152026 2.119196 4.399505 2.809781 4.640330 2.551852 5.701534 7.022334 0.000000 2.622616 2.031084 6.093259 9.376066 4.052123 7.444128 5.729739 7.576145 2.166157 1.096663 3.487110 5.351122 2.152160 6.071019 4.495194 6.272801 8.154502 2.449156 0.000000 4.186011 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5.951784 9.105330 3.838480 7.153280 5.419821 7.351141 1.963090 2.540593 3.226841 5.109431 3.955277 5.783994 4.194121 6.071994 7.889169 2.248131 2.310598 4.564931 4.605120 4.182167 4.294028 7.741817 0.000000 7.176153 6.609672 2.543813 2.514479 4.442389 3.261562 5.115927 1.016161 6.867043 7.278930 5.596292 3.330120 7.481607 3.767562 5.871297 2.058230 2.063011 7.707405 8.300518 6.614916 8.076631 8.163251 6.925889 4.114751 8.096337 0.000000 3.713610 0.972361 4.845269 8.686379 3.752105 7.148818 6.077756 6.654748 3.285878 1.954725 3.934628 4.893656 2.523234 5.940969 5.166663 5.337659 7.509137 4.081794 2.260045 2.862558 2.364665 3.537747 5.670632 7.933565 3.788503 7.177935 0.000000 0.9854349 0.2825663 0.2497740 -14.06667 -14.04237 -14.03421 -10.06564 -10.02720 -10.01996 -9.97209 -9.97184 -9.97066 -9.96600 -9.96431 -9.89929 -1.02007 -0.99029 -0.96406 -0.95545 -0.94062 -0.91178 -0.88109 -0.86071 -0.76496 -0.71477 -0.67621 -0.66635 -0.63140 -0.61543 -0.58065 -0.56354 -0.54887 -0.52326 -0.49905 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2.803186 2.895072 5.513376 0.000000 6.207848 6.470706 4.130278 2.341476 3.682681 0.000000 4.469030 5.412523 4.882567 4.700049 2.843931 2.359106 0.000000 6.652822 6.014316 2.335802 2.347077 3.682693 2.361642 4.125873 0.000000 1.475193 2.452664 5.208162 7.766724 2.479659 5.647051 3.839327 6.135071 0.000000 2.460298 1.478305 5.053271 8.378461 2.903639 6.466412 4.990728 6.468907 1.554530 0.000000 2.430739 3.069448 4.259623 6.268114 1.366950 4.126509 2.446770 4.768420 1.522957 2.580394 0.000000 4.355218 4.064150 2.446656 4.155455 1.358104 2.443505 2.445196 2.427841 3.727447 4.241819 2.342093 0.000000 3.863971 2.509365 5.104977 8.311048 3.278351 6.503533 5.195496 6.448929 2.606369 1.535585 3.125393 4.408167 0.000000 4.875531 5.216337 3.704505 3.619020 2.419636 1.389782 1.367280 2.760340 4.257880 5.118234 2.736868 1.427578 5.248148 0.000000 3.297316 4.490296 5.068332 5.900239 2.416421 3.580300 1.357799 4.921003 2.581062 3.865863 1.426689 2.723484 4.231301 2.313006 0.000000 5.476535 4.603901 1.255512 3.686798 2.461876 2.876677 3.796728 1.420569 4.938766 5.128332 3.712245 1.492179 5.182937 2.529122 4.215152 0.000000 7.059656 6.891389 3.673244 1.254640 4.258747 1.406482 3.682566 1.413480 6.530883 7.127011 5.042912 2.900833 7.102016 2.471073 4.782977 2.556361 0.000000 2.065695 3.408605 6.175237 8.356293 3.361327 6.128047 4.055132 6.912738 1.104346 2.198383 2.161813 4.488126 2.924146 4.758751 2.705951 5.804125 7.152860 0.000000 2.654443 2.045441 6.060788 9.456761 3.958669 7.506476 5.896680 7.548175 2.150334 1.104746 3.493396 5.309750 2.176417 6.140142 4.674964 6.196101 8.203566 2.461269 0.000000 4.231365 2.815913 4.295509 7.334038 2.704650 5.637451 4.607190 5.498337 2.910867 2.199547 2.853184 3.615364 1.104274 4.474712 3.880109 4.300158 6.152141 3.358111 3.106895 0.000000 4.626732 2.743818 5.430292 9.011890 4.088791 7.361647 6.228114 7.029450 3.541435 2.166919 4.137028 5.185122 1.103076 6.158412 5.307456 5.731973 7.821212 3.895008 2.488850 1.785215 0.000000 4.219375 3.465344 6.020357 8.790535 3.949328 6.865456 5.324823 7.119105 2.874084 2.191708 3.472342 5.012896 1.106678 5.611482 4.297765 5.945379 7.607316 2.758805 2.541406 1.794048 1.788968 0.000000 3.433162 5.078297 6.146442 6.786494 3.408414 4.445053 2.089287 5.980156 2.814837 4.228710 2.195936 3.817843 4.631557 3.296061 1.094361 5.309472 5.733850 2.517480 4.844241 4.474099 5.730811 4.467301 0.000000 6.751077 7.295842 5.154409 2.566949 4.497808 1.024301 2.532066 3.292392 6.209457 7.165053 4.709792 3.361603 7.196651 2.082815 3.879967 3.900978 2.085837 6.551986 8.169467 6.364987 8.111279 7.438620 4.555699 0.000000 1.001381 2.149515 5.228297 8.276643 3.135292 6.383022 4.942909 6.471988 1.981799 2.396436 2.796589 4.321642 3.883590 5.090066 3.897566 5.217855 7.058642 2.832874 2.611105 4.229400 4.476484 4.467280 4.237451 7.039354 0.000000 7.483861 6.611918 2.533266 2.534108 4.523594 3.276818 5.150560 1.025787 7.000267 7.201094 5.695205 3.360026 7.140745 3.785760 5.930985 2.087390 2.067182 7.825187 8.269577 6.176916 7.610754 7.872943 6.997077 4.123590 7.210587 0.000000 3.091978 1.002880 3.262363 7.176050 2.043923 5.623046 4.832838 5.025635 2.639121 2.008892 2.710070 3.185023 2.688445 4.440054 4.111935 3.610487 5.948572 3.680871 2.871712 2.579205 3.041920 3.701073 4.877568 6.498687 2.527846 5.610904 0.000000 0.9454882 0.2854280 0.2426337 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6737 LenP2D= 22675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.63D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -867.387291860683 -866.077814106531 1.309477754151 -866.935104963796 -0.857290857265 -867.718563728565 -0.783458764769 -867.753224490467 -0.034660761903 -867.785001485725 -0.031776995258 -867.790974057778 -0.005972572053 -867.791505326085 -0.000531268307 -867.791560804367 -0.000055478281 -867.791568452413 -0.000007648046 -867.791602542804 -0.000034090391 -867.791600832992 0.000001709812 -867.791603173693 -0.000002340701 -867.791603147188 0.000000026504 -867.791603198430 -0.000000051242 -867.791603205527 -0.000000007097 -867.791603205690 -0.000000000163 -867.791603205686 0.000000000004 -867.791603205666 0.000000000020 -867.791603206 19 8.652518529008e+02 -4.478795562128e+03 1.521839252527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.89832721e+00 -1.37283982e+00 -1.03369276e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.019885771 0.004256718 0.022557336 -0.018479165 0.015269949 0.018454539 0.003469679 0.047965363 0.004384006 -0.038222876 -0.003521029 -0.004785118 -0.004143720 0.006571448 0.002394489 0.024420433 -0.006512430 0.002187519 -0.010365162 -0.018142772 -0.003015537 -0.002600420 0.000837135 -0.000340939 0.021394865 0.007079158 -0.005470413 -0.005346624 -0.009449867 -0.013314120 0.023365856 0.021748761 0.004694395 0.007700070 0.020584130 0.002435870 0.002164498 -0.007921630 -0.003682930 -0.018383875 -0.021708096 -0.004124774 -0.013895910 -0.027070658 -0.004210523 0.007857561 -0.015088072 -0.000131916 0.008512644 0.001628275 0.001258579 0.001741691 -0.010736497 -0.011472650 0.013283409 -0.010438755 0.005374547 -0.006348568 -0.000102886 0.001134897 0.005520764 0.002317412 -0.004565792 0.002452496 -0.007902722 -0.003923510 0.005846819 -0.005106884 0.000671716 -0.005731561 -0.004852796 -0.000967986 0.015969955 0.004089077 0.004688027 -0.006423639 0.004189318 -0.000242103 0.006126549 0.012018350 -0.009987608 0.047965363 0.012623405 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -867.841789380844 -867.841826305875 -0.000036925031 -867.841820733339 0.000005572536 -867.841827544257 -0.000006810918 -867.841827670682 -0.000000126425 -867.841827715583 -0.000000044901 -867.841827719008 -0.000000003425 -867.841827719613 -0.000000000605 -867.841827719633 -0.000000000020 -867.841827719623 0.000000000010 -867.841827720 10 8.640892858374e+02 -4.454025383468e+03 1.509530419791e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13239 0.85941 0.94844 0.92194 1.32026 1.08357 1.02077 0.52876 0.29563 0.32379 1.13235 0.85948 0.94377 0.91918 1.08843 1.08033 1.26750 0.29515 0.36965 0.50526 1.13256 0.85911 0.98004 0.86143 1.27781 1.07801 1.00852 0.41036 0.23241 0.35548 1.13254 0.85916 0.97784 0.85212 1.02193 1.29756 1.05559 0.20867 0.43337 0.38127 1.15973 0.83024 0.88370 0.77777 0.98571 1.11989 0.82308 0.00179 0.19466 0.27158 1.15911 0.83112 0.82802 0.72996 0.97136 1.00418 1.16233 0.06341 0.18553 0.44317 1.15977 0.83028 0.88914 0.76254 0.99006 1.08972 0.84024 -0.02294 0.18701 0.28136 1.15921 0.83108 0.83305 0.72814 0.98181 0.98927 1.14406 0.09558 0.17225 0.46248 1.17441 0.81396 0.73665 0.64161 0.86793 0.95080 0.74412 0.09166 0.19509 0.03112 1.17447 0.81409 0.74283 0.56200 0.93363 0.73282 0.87014 0.18659 0.03165 0.08139 1.17443 0.81401 0.77438 0.34934 0.93193 0.86322 0.76242 -0.16716 -0.07825 0.21189 1.17426 0.81407 0.76226 0.40024 0.88123 0.90720 0.83018 0.08657 0.01172 0.21586 1.17422 0.81434 0.72472 0.69316 0.92960 0.92761 0.86346 0.22584 0.23107 0.12832 1.17433 0.81411 0.77420 0.26279 0.85174 0.91949 0.80379 -0.05404 0.12645 0.18743 1.17443 0.81405 0.77314 0.53362 0.87376 0.97050 0.73457 0.15275 0.19780 0.19100 1.17451 0.81398 0.79141 0.22522 0.84137 0.90024 0.75413 0.09411 0.09812 0.15882 1.17445 0.81442 0.79209 0.13645 0.87408 0.84135 0.78983 0.05403 0.21469 0.15444 0.51612 0.25547 0.51661 0.23679 0.50962 0.25920 0.50745 0.24618 0.50788 0.28187 0.51247 0.21919 0.47753 0.15277 0.47001 0.16673 0.47977 0.14367 0.46415 0.15151 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C H H H H H H H H H H -0.434971 -0.461106 -0.195712 -0.220054 -0.048140 -0.378201 -0.007182 -0.396918 -0.247365 -0.129596 0.363786 -0.083582 -0.712345 0.139714 -0.415616 0.148090 0.154188 0.228410 0.246601 0.231182 0.246368 0.210244 0.268340 0.369696 0.363262 0.376561 0.384347 0.00000 -6.01601227e-02 -1.32939796e+00 -7.08945456e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1529 -3.3790 -1.8020 3.8325 -112.8654 -103.8033 -99.7331 -7.8208 -8.4193 3.4043 -7.3982 1.6640 5.7342 -7.8208 -8.4193 3.4043 25.1230 -18.4837 14.9298 -41.8419 -5.8834 -22.6669 -27.5107 15.5062 9.0501 11.8504 -4780.9439 -1126.7908 -454.2624 -52.2826 -125.7040 -35.0627 101.5490 -9.5525 112.5644 -809.1150 -780.5662 -256.3161 49.8019 0.6148 43.7157 0 -867.8418277 7.124E-9 7.15E-5 -5.5003679,1.2371388,4.2632291,-5.8145394,-6.2595783,2.531007 C01 [X(C9H10N4O4)] -0.0601601 -1.329398 -0.7089455 @ 0.000023569 0.000022213 -0.000026049 0.000200571 -0.000106264 -0.000059000 -0.000026764 -0.000106341 -0.000044949 0.000048685 -0.000012161 0.000051237 0.000036867 -0.000108558 0.000019084 0.000023830 -0.000066178 0.000012203 0.000079942 -0.000005146 0.000023761 -0.000010718 -0.000047658 -0.000028358 0.000069693 -0.000100892 0.000100433 -0.000117930 0.000151345 0.000121183 -0.000059185 0.000206471 -0.000109895 -0.000128741 -0.000149597 -0.000026748 -0.000044617 -0.000040049 -0.000080967 0.000058854 0.000176360 0.000018373 -0.000079092 -0.000043806 -0.000064162 0.000007992 0.000091850 0.000157177 -0.000033362 0.000084551 -0.000129526 -0.000027844 0.000009845 0.000004420 0.000002953 0.000031545 -0.000033431 0.000037271 0.000010056 -0.000011363 0.000010762 0.000029424 0.000031828 0.000013347 -0.000003024 0.000021038 -0.000000378 0.000001764 0.000053507 -0.000003499 0.000010532 -0.000006675 -0.000005015 -0.000017583 0.000007556 0.000013472 -0.000006457 0.000000467 -0.000090664 -0.000012242 -0.000001146 228.12069999999989 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000146834 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H10N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.12069999999989 0 1 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20303.inp" -scrdir="/scratch/" chk=000146834-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 000146834 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 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000090 0.014927 0.003932 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.134042e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.5638425727 190 448 190 62 62 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764523 0.000000 5.686572 4.248257 0.000000 8.271226 8.129116 4.681535 0.000000 3.194703 2.803186 2.895071 5.513376 0.000000 6.207847 6.470705 4.130278 2.341476 3.682681 0.000000 4.469029 5.412523 4.882567 4.700050 2.843931 2.359106 0.000000 6.652821 6.014316 2.335802 2.347077 3.682693 2.361642 4.125873 0.000000 1.475192 2.452663 5.208162 7.766724 2.479660 5.647052 3.839327 6.135071 0.000000 2.460298 1.478305 5.053271 8.378462 2.903639 6.466413 4.990728 6.468908 1.554530 0.000000 2.430738 3.069448 4.259624 6.268115 1.366950 4.126509 2.446770 4.768420 1.522957 2.580394 0.000000 4.355217 4.064149 2.446656 4.155455 1.358103 2.443505 2.445196 2.427841 3.727447 4.241819 2.342094 0.000000 3.863971 2.509365 5.104978 8.311048 3.278352 6.503533 5.195497 6.448929 2.606369 1.535586 3.125394 4.408167 0.000000 4.875530 5.216337 3.704505 3.619021 2.419636 1.389782 1.367280 2.760340 4.257880 5.118234 2.736868 1.427578 5.248149 0.000000 3.297316 4.490296 5.068332 5.900240 2.416422 3.580300 1.357799 4.921002 2.581063 3.865863 1.426689 2.723484 4.231301 2.313006 0.000000 5.476535 4.603901 1.255512 3.686798 2.461876 2.876678 3.796728 1.420569 4.938767 5.128332 3.712246 1.492179 5.182937 2.529123 4.215152 0.000000 7.059655 6.891388 3.673244 1.254640 4.258746 1.406483 3.682566 1.413480 6.530883 7.127011 5.042912 2.900833 7.102017 2.471073 4.782977 2.556361 0.000000 2.065695 3.408604 6.175237 8.356293 3.361327 6.128047 4.055131 6.912738 1.104346 2.198382 2.161812 4.488126 2.924146 4.758750 2.705951 5.804125 7.152859 0.000000 2.654443 2.045441 6.060788 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7.165053 4.709792 3.361603 7.196652 2.082815 3.879966 3.900978 2.085837 6.551986 8.169467 6.364986 8.111278 7.438620 4.555699 0.000000 1.001382 2.149514 5.228296 8.276643 3.135292 6.383022 4.942909 6.471987 1.981799 2.396436 2.796589 4.321641 3.883590 5.090066 3.897566 5.217855 7.058642 2.832874 2.611105 4.229398 4.476483 4.467279 4.237452 7.039354 0.000000 7.483861 6.611917 2.533266 2.534108 4.523594 3.276819 5.150560 1.025787 7.000268 7.201094 5.695206 3.360026 7.140746 3.785760 5.930985 2.087390 2.067182 7.825187 8.269577 6.176916 7.610754 7.872943 6.997077 4.123590 7.210587 0.000000 3.091978 1.002879 3.262363 7.176050 2.043924 5.623047 4.832838 5.025635 2.639121 2.008893 2.710070 3.185024 2.688446 4.440054 4.111936 3.610487 5.948572 3.680871 2.871712 2.579205 3.041920 3.701073 4.877568 6.498687 2.527845 5.610904 0.000000 C9H10N4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.12069999999989 AuxInfo=1/0/N:13,15,10,11,12,9,14,16,17,7,5,6,8,2,1,3,4/CRV:2.3,4.3,5.3,7.3,8.3,9.3,10.2,11.2,16.1,17.1/rA:27OOO1O1N2NN2NCCC3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;;s1;s2s9;s5s9;s5;s10;s6s7s12;s7s11;s3s8s12;s4s6s8;s9;s10;s13;s13;s13;s15;s6;s1;s8;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9454882 0.2854280 0.2426337 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= 7503 NPrTT= 39168 LenC2= 6737 LenP2D= 22675. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 9.63D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -867.463701098712 -866.084822605589 1.378878493123 -866.881381009060 -0.796558403471 -867.710908849961 -0.829527840900 -867.810468298839 -0.099559448879 -867.832858272116 -0.022389973276 -867.840330211333 -0.007471939217 -867.841753412298 -0.001423200965 -867.841858578468 -0.000105166171 -867.841870895149 -0.000012316681 -867.841876248057 -0.000005352907 -867.841873306008 0.000002942049 -867.841876894483 -0.000003588475 -867.841876880042 0.000000014441 -867.841876928211 -0.000000048169 -867.841876936145 -0.000000007935 -867.841876936349 -0.000000000204 -867.841876936358 -0.000000000009 -867.841876936351 0.000000000007 -867.841876936 19 8.640891027402e+02 -4.454025062896e+03 1.509530240647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 4.85D+02 8.23D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 1.71D+02 2.77D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 9.09D-01 1.08D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 7.34D-04 3.42D-03. 65 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 1.55D-07 3.29D-05. 15 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 3.19D-11 9.38D-07. 2 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 9.00D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 406 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.073 6.371 140.970 3.257 -6.502 80.550 399.489 7.902 322.930 17.253 -26.910 130.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1468.700S 2017-07-20T13:41:39.000+02:00 -18.78421 -18.78283 -18.76791 -18.75770 -14.09396 -14.08504 -14.06512 -14.06337 -10.08317 -10.05590 -10.04290 -10.00384 -9.99246 -9.99029 -9.97662 -9.96480 -9.89925 -1.02237 -0.99472 -0.96741 -0.94943 -0.92032 -0.91639 -0.89163 -0.87095 -0.76949 -0.71183 -0.68484 -0.67125 -0.64129 -0.61815 -0.59153 -0.56553 -0.55765 -0.53142 -0.50538 -0.48009 -0.47262 -0.46367 -0.45254 -0.42938 -0.42168 -0.41055 -0.40331 -0.40256 -0.40012 -0.39490 -0.38898 -0.35877 -0.34294 -0.33124 -0.32443 -0.30884 -0.29158 -0.27919 -0.27739 -0.27310 -0.26212 -0.25357 -0.24263 -0.23761 -0.22145 -0.14422 -0.10818 -0.06758 -0.02702 0.02991 0.04466 0.05768 0.06024 0.07237 0.08377 0.09224 0.10125 0.10644 0.11105 0.12007 0.12366 0.13277 0.13621 0.14508 0.15539 0.16269 0.16671 0.17787 0.18876 0.19705 0.19903 0.21332 0.22070 0.22852 0.24047 0.25580 0.26549 0.26940 0.27077 0.27848 0.28547 0.29125 0.30436 0.31419 0.32806 0.33285 0.34077 0.35649 0.36461 0.36676 0.37425 0.38420 0.39436 0.40589 0.42877 0.43412 0.43710 0.44861 0.46585 0.47253 0.48132 0.49993 0.51835 0.52891 0.54243 0.55382 0.56806 0.58246 0.61097 0.61580 0.62871 0.64187 0.65888 0.67641 0.68480 0.70247 0.71945 0.74558 0.74824 0.76372 0.78513 0.78855 0.79732 0.80785 0.81385 0.84606 0.87311 0.88067 0.89303 0.90322 0.91049 0.94616 0.96469 0.97518 0.98608 1.00069 1.01902 1.02999 1.04157 1.06803 1.09120 1.11330 1.12430 1.15232 1.16207 1.20504 1.25815 1.29694 1.36236 1.37298 1.43711 1.51595 1.61896 1.63497 1.69711 1.76531 22.25444 22.35982 22.37640 22.49189 22.50347 22.58869 22.61000 22.61438 22.63834 31.39980 31.43043 31.48602 31.52881 41.48521 41.49874 41.52142 41.53401 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N N N C C C C C C C C C H H H H H H H H H H -0.434906 -0.461063 -0.195667 -0.220045 -0.047923 -0.378124 -0.007158 -0.396878 -0.247472 -0.129707 0.363464 -0.083518 -0.712277 0.139582 -0.415564 0.148024 0.154123 0.228464 0.246639 0.231177 0.246364 0.210249 0.268347 0.369697 0.363275 0.376562 0.384337 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N N N C C C C C C C C C -0.071631 -0.076725 -0.195667 -0.220045 -0.047923 -0.008427 -0.007158 -0.020316 -0.019008 0.116932 0.363464 -0.083518 -0.024487 0.139582 -0.147217 0.148024 0.154123 0.00000 4.16517302e-02 -1.09021979e+00 1.04061515e+00 2.09072749e+02 6.37121273e+00 1.40969697e+02 3.25689481e+00 -6.50238088e+00 8.05501208e+01 -4.5160 -3.8119 -0.0007 -0.0007 0.0001 9.3942 32.7453 50.6217 96.9518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5075 50.5801 96.9412 109.2695 140.5000 146.7330 162.6348 201.1515 216.3320 248.7365 252.9967 334.1225 339.0917 366.8127 396.9976 429.8024 450.7238 473.1267 500.5952 521.4831 549.8998 572.0298 587.2116 629.3692 660.4525 669.5593 699.7404 706.8844 733.4111 747.9792 779.1184 805.0567 810.9429 869.1693 891.5300 933.5735 940.4729 962.5862 973.2068 1021.7522 1092.0661 1097.2631 1120.5484 1180.2296 1199.0754 1216.6965 1250.4942 1266.3034 1277.9065 1307.1599 1324.8615 1361.4934 1371.2636 1374.2292 1384.8587 1390.1413 1398.0839 1408.8929 1463.7075 1473.6504 1482.0217 1521.6384 1542.5968 1646.2910 1683.4313 2985.5284 3038.3171 3047.6817 3080.7830 3100.0675 3155.7013 3365.9609 3410.5655 3520.0366 3534.7347 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