Gaussian 09 GINC-KIMIK2024 CBGUSER 000267740 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.12459999999987 0 1 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20720.inp" -scrdir="/scratch/" chk=000267740.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000267740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 (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 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 13 15 15 15 16 16 16 14 15 14 11 12 11 14 18 7 9 7 12 19 10 20 21 10 12 13 13 17 16 22 23 24 25 26 1.3904 1.4651 1.2001 1.3475 1.3781 1.4215 1.4183 1.0262 1.3412 1.3713 1.3616 1.3776 1.0196 1.3778 1.0081 1.0043 1.4398 1.4793 1.3906 1.4389 1.0839 1.5128 1.1046 1.1058 1.096 1.0977 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 11 11 14 7 7 5 5 6 10 10 20 5 5 10 8 8 9 3 3 4 3 3 6 10 10 11 1 1 2 1 1 1 16 16 22 15 15 15 24 24 25 1 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 12 14 18 18 9 12 6 19 19 20 21 21 10 12 12 9 13 13 4 13 13 6 9 9 11 17 17 2 4 4 16 22 23 22 23 23 24 25 26 25 26 26 116.5457 115.055 124.742 117.0626 117.055 104.3143 104.4176 116.56 122.4261 121.0137 120.4743 121.0762 117.2548 133.4623 108.0809 118.4568 119.8674 123.1183 117.001 117.8799 125.9142 116.1991 129.8844 123.4856 106.627 120.0572 120.6752 119.2565 124.4175 104.8755 130.4799 110.1246 108.362 100.2423 112.7777 113.4628 111.0594 111.6315 111.7429 111.1509 107.903 107.3485 106.8202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 14 12 12 11 11 14 14 18 18 11 11 18 18 9 9 7 7 12 12 7 7 20 20 21 21 5 5 12 12 5 5 10 10 8 8 9 9 3 3 4 4 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 15 14 14 15 15 15 11 11 12 12 11 11 11 11 14 14 14 14 7 7 9 9 7 7 12 12 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 2 4 16 22 23 4 13 6 9 3 13 3 13 1 2 1 2 6 19 10 12 5 19 3 9 9 13 9 13 8 13 8 13 3 6 3 6 11 17 11 17 10 17 10 17 24 25 26 24 25 26 24 25 26 -3.1509 -178.1713 -73.3956 50.3894 166.7948 -178.8919 2.0976 179.0529 -1.6628 15.2951 -165.598 -152.1011 27.0058 -158.6279 26.7738 8.7691 -165.8291 -0.093 -179.9256 -179.8247 0.1486 -0.0088 179.8264 179.4772 0.1002 -6.5351 174.8327 -173.7028 7.665 1.8515 -179.4342 -178.1196 0.5947 -179.5877 -0.1608 0.3903 179.8171 178.4099 -2.8083 -0.2589 178.5229 -1.195 -179.9942 179.7798 0.9806 -172.3572 -51.4145 67.8166 66.4614 -172.5959 -53.3647 -60.9196 60.0231 179.2542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 5957 LenP2D= 19841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 8.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00544 0.00627 0.00993 0.01428 0.01478 0.01600 0.01792 0.01836 0.01870 0.01892 0.01939 0.01966 0.01983 0.02076 0.03326 0.04186 0.05063 0.05548 0.05580 0.05816 0.05841 0.06807 0.11734 0.13840 0.15345 0.15527 0.15975 0.16002 0.16004 0.16020 0.16037 0.16094 0.19571 0.22241 0.22532 0.23615 0.24354 0.24985 0.25008 0.25032 0.25586 0.28502 0.29315 0.29768 0.31281 0.33062 0.33248 0.33461 0.34044 0.34203 0.35092 0.35712 0.35863 0.38337 0.39321 0.41120 0.42896 0.43747 0.44426 0.45881 0.46433 0.46451 0.47554 0.48115 0.48711 0.49924 0.50859 0.53496 0.54461 0.58274 0.97681 RFO step: Lambda=-1.26186891D-08. 1 2 0.00112146 0.00000060 0.00000042 0.00000000 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 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 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 2.68865 2.81299 2.35071 2.54812 2.58756 2.67078 2.64160 1.93072 2.59602 2.60366 2.59379 2.62691 1.92446 2.60610 1.92293 1.92019 2.71344 2.72613 2.65874 2.73495 2.07080 2.89465 2.08729 2.08278 2.09024 2.08609 2.08425 2.00900 1.97890 2.25866 2.04275 1.98176 1.76204 1.77499 2.06949 2.11152 2.10217 2.08215 2.12142 2.07962 2.26447 1.92735 2.09136 2.09484 2.18678 2.00156 2.07702 2.19674 2.00941 2.20018 2.19211 1.89090 2.10570 2.09440 2.08308 2.17369 1.83863 2.27083 1.93886 1.89493 1.80948 1.93890 1.95632 1.92054 1.91608 1.93634 1.93059 1.88944 1.88754 1.90270 -0.04035 3.11001 -1.47419 0.66281 2.70460 3.13935 0.00161 3.14047 -0.00238 0.03194 -3.11310 -3.11458 0.02357 -3.14036 0.01068 0.00602 -3.12612 -0.00008 -3.14118 3.14132 0.00014 -0.00001 3.14109 3.14061 0.00010 -0.00010 3.14048 -3.13965 0.00092 0.00029 -3.14039 3.14144 0.00076 -3.14068 -0.00016 0.00128 -3.14139 3.14110 -0.00226 -0.00147 3.13837 0.00029 -3.13955 -3.13758 0.00576 -3.06358 -0.97592 1.13792 1.10828 -3.08725 -0.97341 -1.04831 1.03934 -3.13001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00001 -0.00014 0.00008 0.00006 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00003 0.00005 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00005 0.00017 0.00025 0.00027 0.00025 0.00002 0.00002 0.00000 -0.00008 0.00096 0.00096 0.00116 0.00116 0.00050 0.00062 0.00031 0.00044 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00007 -0.00001 -0.00004 -0.00008 0.00006 0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00001 0.00008 0.00001 -0.00001 -0.00011 -0.00005 -0.00015 0.00005 0.00015 0.00005 0.00015 0.00001 -0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00007 0.00002 0.00003 -0.00002 -0.00002 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00005 0.00004 -0.00009 -0.00003 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00005 0.00001 0.00004 0.00001 0.00000 0.00000 0.00004 0.00008 -0.00011 -0.00012 -0.00013 0.00001 -0.00001 0.00002 0.00000 0.00009 0.00010 0.00005 0.00007 0.00003 0.00007 0.00006 0.00010 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 -0.00012 0.00009 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 -0.00001 0.00008 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00009 -0.00012 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00007 0.00001 0.00004 0.00000 0.00002 0.00001 0.00009 0.00025 0.00014 0.00015 0.00012 0.00003 0.00001 0.00002 -0.00008 0.00105 0.00107 0.00121 0.00123 0.00053 0.00069 0.00037 0.00054 -0.00003 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00007 0.00003 -0.00008 -0.00012 0.00009 0.00004 0.00001 0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00008 -0.00001 -0.00003 -0.00011 -0.00008 -0.00015 0.00008 0.00015 0.00006 0.00013 -0.00001 -0.00005 -0.00001 0.00000 -0.00005 0.00000 0.00000 -0.00004 0.00000 2.68861 2.81300 2.35074 2.54811 2.58754 2.67074 2.64159 1.93073 2.59604 2.60365 2.59382 2.62691 1.92446 2.60610 1.92293 1.92019 2.71344 2.72613 2.65876 2.73496 2.07080 2.89463 2.08730 2.08279 2.09025 2.08610 2.08424 2.00896 1.97891 2.25854 2.04284 1.98180 1.76205 1.77499 2.06948 2.11153 2.10218 2.08215 2.12141 2.07962 2.26448 1.92735 2.09136 2.09486 2.18677 2.00156 2.07695 2.19674 2.00949 2.20017 2.19210 1.89091 2.10569 2.09440 2.08310 2.17372 1.83871 2.27071 1.93888 1.89491 1.80948 1.93891 1.95633 1.92052 1.91601 1.93635 1.93063 1.88943 1.88756 1.90271 -0.04026 3.11026 -1.47405 0.66296 2.70473 3.13938 0.00161 3.14049 -0.00247 0.03299 -3.11203 -3.11337 0.02479 -3.13983 0.01137 0.00640 -3.12559 -0.00011 -3.14119 3.14132 0.00019 -0.00001 3.14107 3.14055 0.00013 -0.00017 3.14036 -3.13957 0.00096 0.00030 -3.14034 3.14141 0.00077 -3.14064 -0.00021 0.00136 -3.14140 3.14106 -0.00237 -0.00154 3.13821 0.00037 -3.13940 -3.13752 0.00589 -3.06359 -0.97597 1.13791 1.10828 -3.08729 -0.97341 -1.04832 1.03930 -3.13001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003851 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.508590e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 11 13 15 15 15 16 16 16 14 15 14 11 12 11 14 18 7 9 7 12 19 10 20 21 10 12 13 13 17 16 22 23 24 25 26 1.4228 1.4886 1.2439 1.3484 1.3693 1.4133 1.3979 1.0217 1.3738 1.3778 1.3726 1.3901 1.0184 1.3791 1.0176 1.0161 1.4359 1.4426 1.4069 1.4473 1.0958 1.5318 1.1045 1.1022 1.1061 1.1039 1.1029 -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 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 14 11 11 11 14 7 7 5 5 6 10 10 20 5 5 10 8 8 9 3 3 4 3 3 6 10 10 11 1 1 2 1 1 1 16 16 22 15 15 15 24 24 25 1 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 12 14 18 18 9 12 6 19 19 20 21 21 10 12 12 9 13 13 4 13 13 6 9 9 11 17 17 2 4 4 16 22 23 22 23 23 24 25 26 25 26 26 115.1071 113.3824 129.4118 117.041 113.5466 100.9577 101.6997 118.5731 120.9812 120.4457 119.2982 121.5485 119.1532 129.7445 110.4291 119.8263 120.0257 125.2935 114.6808 119.0047 125.8641 115.1309 126.061 125.5986 108.3404 120.6476 120.0005 119.3518 124.5431 105.3456 130.109 111.0886 108.5714 103.6758 111.0905 112.0889 110.0387 109.7833 110.9443 110.6148 108.2568 108.1479 109.0167 -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 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 15 15 14 14 14 12 12 11 11 14 14 18 18 11 11 18 18 9 9 7 7 12 12 7 7 20 20 21 21 5 5 12 12 5 5 10 10 8 8 9 9 3 3 4 4 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 15 15 14 14 15 15 15 11 11 12 12 11 11 11 11 14 14 14 14 7 7 9 9 7 7 12 12 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 2 4 16 22 23 4 13 6 9 3 13 3 13 1 2 1 2 6 19 10 12 5 19 3 9 9 13 9 13 8 13 8 13 3 6 3 6 11 17 11 17 10 17 10 17 24 25 26 24 25 26 24 25 -2.3121 178.1905 -84.4647 37.976 154.9623 179.8714 0.0921 179.9358 -0.1365 1.8301 -178.3674 -178.4523 1.3502 -179.9292 0.612 0.3452 -179.1136 -0.0048 -179.9765 179.9845 0.0081 -0.0007 179.9712 179.9438 0.0058 -0.0056 179.9361 -179.8889 0.0528 0.0167 -179.9309 179.9912 0.0435 -179.9478 -0.0093 0.0732 -179.9883 179.9715 -0.1293 -0.084 179.8152 0.0168 -179.8831 -179.77 0.3301 -175.5301 -55.9163 65.1977 63.5 -176.8862 -55.7721 -60.064 59.5498 -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 0 212.12459999999987 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293448 0.000000 4.115197 2.953302 0.000000 2.226495 2.379410 2.372321 0.000000 7.599348 6.473413 3.622241 5.522995 0.000000 6.538037 5.034585 2.496320 4.856848 2.299132 0.000000 7.635123 6.243385 3.522493 5.757492 1.341201 1.361635 0.000000 7.053540 6.708211 4.305337 4.862628 3.075972 4.728760 4.325553 0.000000 6.308661 5.352208 2.517360 4.185337 1.371320 2.291763 2.142148 2.438750 0.000000 5.926955 5.408383 2.928047 3.712082 2.582638 3.638370 3.570911 1.377849 1.439832 0.000000 3.574585 3.055883 1.347513 1.421502 4.102236 3.634394 4.399944 3.736173 2.765208 2.451211 0.000000 5.482976 4.236079 1.378124 3.607307 2.308249 1.377558 2.164667 3.773487 1.479295 2.508234 2.299540 0.000000 4.628737 4.400951 2.482112 2.428406 3.752206 4.130266 4.474469 2.434298 2.413457 1.390563 1.438900 2.776746 0.000000 1.390440 1.200104 2.877121 1.418258 6.409453 5.274481 6.384809 6.177959 5.159129 4.947899 2.515939 4.245570 3.761389 0.000000 1.465137 2.743077 5.190064 3.604571 8.783061 7.465390 8.665870 8.465363 7.547597 7.294204 4.880338 6.564977 6.031954 2.429163 0.000000 2.441385 3.109213 5.305394 4.270914 8.892313 7.310996 8.587914 8.994011 7.766768 7.742299 5.318961 6.615653 6.606280 3.058049 1.512793 0.000000 4.624558 4.828735 3.429523 2.617142 4.699373 5.213972 5.519865 2.705936 3.413443 2.155553 2.183971 3.857624 1.083904 4.014107 6.068169 6.827045 0.000000 2.289101 3.222357 3.243545 1.026183 6.081371 5.675016 6.468936 4.930457 4.716576 3.974636 2.097868 4.370530 2.601609 2.094866 3.750621 4.563721 2.388847 0.000000 8.563945 7.080795 4.462450 6.744691 2.074857 2.079516 1.019630 5.150537 3.122968 4.527440 5.404596 3.138197 5.486534 7.303597 9.536898 9.374806 6.523557 7.474307 0.000000 7.959611 7.451956 4.888039 5.749751 2.790836 4.808328 4.126187 1.008081 2.636329 2.079314 4.529692 4.101724 3.338155 7.015304 9.349232 9.813035 3.704842 5.889746 4.806964 0.000000 7.123425 7.027741 4.909354 5.011667 4.075533 5.642452 5.313788 1.004340 3.356092 2.082251 4.101965 4.586298 2.676767 6.384646 8.562933 9.224139 2.529524 4.896398 6.149847 1.718206 0.000000 2.094342 2.576784 5.379265 3.909075 8.943062 7.581834 8.791162 8.705936 7.734200 7.522896 5.126735 6.726789 6.289953 2.628727 1.104553 2.191444 6.350462 4.193885 9.642040 9.565510 8.811096 0.000000 1.986359 3.764250 6.043578 4.193906 9.573913 8.397320 9.552446 8.970810 8.292553 7.890194 5.560367 7.419506 6.564788 3.252650 1.105816 2.200793 6.435886 4.076705 10.452932 9.900244 8.961635 1.822272 0.000000 3.401372 3.990577 6.335216 5.334449 9.917310 8.245574 9.550556 10.083011 8.819035 8.825784 6.394966 7.626355 7.689693 4.075780 2.170726 1.095964 7.894311 5.605083 10.299882 10.899148 10.308208 2.596682 2.572583 0.000000 2.656295 3.678072 5.334962 4.324655 8.809574 7.313892 8.544884 8.849195 7.691548 7.638591 5.312113 6.601431 6.527799 3.369285 2.173409 1.097674 6.733913 4.488257 9.334559 9.669174 9.076380 3.105601 2.569668 1.773599 0.000000 2.777294 2.564337 4.693775 4.131837 8.238165 6.492926 7.811117 8.672771 7.200183 7.357760 4.958462 5.937296 6.341376 2.861895 2.169992 1.102866 6.725902 4.655221 8.544476 9.423268 9.009768 2.512561 3.114608 1.771519 1.766866 0.000000 1.2141882 0.2526423 0.2151531 -14.03644 -14.03148 -13.98956 -10.04342 -9.98963 -9.98485 -9.96634 -9.94995 -9.94778 -9.91591 -9.88036 -1.03359 -1.02335 -0.94144 -0.89454 -0.87110 -0.84188 -0.82265 -0.75598 -0.72281 -0.69579 -0.64359 -0.60683 -0.58435 -0.56301 -0.53685 -0.51629 -0.50473 -0.50118 -0.47423 -0.45493 -0.43518 -0.43393 -0.42712 -0.41461 -0.40318 -0.38416 -0.38277 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22.39923 22.49227 22.52053 22.57227 22.62876 22.64234 22.72482 31.32827 31.46870 31.49159 31.51296 31.52574 31.57360 41.52481 41.54467 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 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78969 -18.74763 -14.11621 -14.04988 -14.03677 -14.03644 -14.03148 -13.98956 -10.04342 -9.98963 -9.98485 -9.96634 -9.94995 -9.94778 -9.91591 -9.88036 -1.03359 -1.02335 -0.94144 -0.89454 -0.87110 -0.84188 -0.82265 -0.75598 -0.72281 -0.69579 -0.64359 -0.60683 -0.58435 -0.56301 -0.53685 -0.51629 -0.50473 -0.50118 -0.47423 -0.45493 -0.43518 -0.43393 -0.42712 -0.41461 -0.40318 -0.38416 -0.38277 -0.37170 -0.35755 -0.34120 -0.32878 -0.31602 -0.29568 -0.29006 -0.27706 -0.25684 -0.24808 -0.24232 -0.23308 -0.21066 -0.20027 -0.19448 -0.08352 -0.03385 -0.01274 0.01321 0.04088 0.04903 0.05815 0.07156 0.09360 0.10314 0.10712 0.11738 0.12445 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13233 0.85937 0.94605 0.87809 0.97601 1.18781 1.27981 0.15755 0.40052 0.48496 1.13245 0.85920 0.97689 0.82455 1.29532 1.07219 1.04731 0.40073 0.19993 0.36247 1.15965 0.83041 0.87895 0.74746 1.03322 1.00827 0.91162 0.10768 0.04817 0.22997 1.15912 0.83115 0.82022 0.74935 0.95811 0.97665 1.18818 0.14666 0.16136 0.48504 1.15991 0.83013 0.90003 0.77876 1.12903 0.83956 0.89420 0.25998 0.00773 0.23899 1.16000 0.83001 0.90775 0.81409 0.81596 1.08865 0.93091 -0.06250 0.25178 0.27309 1.15934 0.83098 0.85959 0.68412 0.95920 0.98550 1.10558 0.17591 0.20221 0.37030 1.15901 0.83139 0.81538 0.75109 0.98224 1.01106 1.17392 0.21060 0.24116 0.48589 1.17422 0.81398 0.75438 0.43244 0.85056 0.91433 0.86641 0.10670 -0.00140 0.21617 1.17441 0.81406 0.77302 0.25107 0.91056 0.86417 0.79746 -0.11183 -0.07613 0.12842 1.17441 0.81418 0.77505 0.27045 0.84820 0.88962 0.80528 -0.01408 0.04971 0.14871 1.17432 0.81407 0.77396 0.34880 0.89459 0.85536 0.83434 0.17140 0.12793 0.19573 1.17418 0.81417 0.73496 0.54875 0.89362 0.91158 0.87551 0.07871 0.21702 0.27286 1.17445 0.81430 0.80005 0.12540 0.83428 0.86794 0.79480 0.08811 0.09027 0.13715 1.17443 0.81421 0.75346 0.58635 0.71987 0.91699 0.94750 0.07791 0.14023 0.12145 1.17419 0.81440 0.72756 0.67078 0.93508 0.92123 0.88059 0.22625 0.19987 0.13636 0.51735 0.24557 0.48738 0.18239 0.48550 0.15003 0.49347 0.16770 0.50016 0.18824 0.51214 0.26170 0.51552 0.26933 0.51110 0.27062 0.51054 0.26236 0.50659 0.22310 2.3328 -5.1783 -0.7130 5.7241 -64.7214 -82.5274 -93.0441 1.8830 -0.1862 7.7067 15.3762 -2.4298 -12.9464 1.8830 -0.1862 7.7067 31.4050 -4.6614 2.7073 73.0276 18.5806 4.7359 24.7785 12.6207 -11.9834 20.2718 -4265.8296 -804.7165 -336.2672 19.6526 -125.1161 -10.2860 -84.7540 -171.0806 -153.6301 -802.2932 -861.3292 -199.7379 66.9531 -71.4939 23.8003 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 0 212.12459999999987 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361942 0.000000 4.307712 2.951449 0.000000 2.242991 2.396242 2.379868 0.000000 7.710626 6.578215 3.630881 5.509374 0.000000 6.729870 5.021039 2.459309 4.826984 2.361108 0.000000 7.781716 6.270639 3.482839 5.716556 1.373755 1.372574 0.000000 7.040022 6.873932 4.335089 4.888965 3.009896 4.731983 4.285471 0.000000 6.376230 5.426194 2.501145 4.155644 1.377795 2.296852 2.122519 2.438323 0.000000 5.942388 5.547567 2.956802 3.720668 2.547526 3.648282 3.543194 1.379089 1.435889 0.000000 3.634442 3.099786 1.348408 1.413316 4.096079 3.604074 4.359826 3.777931 2.744925 2.479934 0.000000 5.642875 4.280603 1.369277 3.585528 2.316676 1.390101 2.142467 3.750469 1.442608 2.490670 2.271262 0.000000 4.586767 4.503988 2.489871 2.414421 3.728306 4.114378 4.437095 2.474563 2.393410 1.406946 1.447275 2.741023 0.000000 1.422772 1.243942 2.956520 1.397877 6.483450 5.337143 6.438619 6.234021 5.199305 5.000419 2.541684 4.317618 3.769901 0.000000 1.488572 2.779014 5.387820 3.625433 8.940203 7.691174 8.856129 8.490161 7.649494 7.345752 4.950245 6.756059 6.022407 2.457117 0.000000 2.490595 3.339177 5.911743 4.347792 9.434854 8.100769 9.287645 9.100084 8.184873 7.947133 5.579657 7.247040 6.670383 3.214791 1.531783 0.000000 4.483501 4.950311 3.448363 2.604916 4.681222 5.210039 5.494932 2.757317 3.406523 2.173040 2.202317 3.834142 1.095820 3.995471 5.969560 6.656955 0.000000 2.225582 3.219181 3.282299 1.021693 6.046346 5.672637 6.435394 4.894754 4.668687 3.929600 2.086688 4.357459 2.524514 2.034462 3.713541 4.477735 2.261707 0.000000 8.728548 7.102118 4.420869 6.703740 2.089160 2.082702 1.018379 5.098622 3.101464 4.493887 5.363353 3.118486 5.447336 7.362346 9.750885 10.147872 6.496474 7.443961 0.000000 7.960190 7.610473 4.891573 5.767432 2.684869 4.780829 4.052424 1.017569 2.619814 2.076241 4.556082 4.053348 3.373429 7.071933 9.389386 9.974905 3.764315 5.854958 4.716116 0.000000 7.074860 7.241757 4.964329 5.063115 4.025890 5.664394 5.291052 1.016121 3.370661 2.097806 4.169423 4.583361 2.738232 6.454098 8.556416 9.191382 2.601181 4.859723 6.114384 1.753665 0.000000 2.117353 2.453982 5.282520 3.888911 8.886205 7.435229 8.666345 8.741145 7.658793 7.523373 5.073140 6.635642 6.278080 2.569602 1.104549 2.187245 6.374486 4.195005 9.509454 9.588312 8.905805 0.000000 2.050951 3.774387 6.239236 4.271525 9.710721 8.597108 9.716382 9.005697 8.387376 7.948658 5.654673 7.594603 6.579673 3.292827 1.102162 2.197920 6.370316 4.136086 10.635302 9.944712 8.966964 1.808059 0.000000 3.443381 4.140258 6.875278 5.394640 10.439227 8.989918 10.221212 10.188322 9.210792 9.019627 6.621466 8.212149 7.747461 4.187399 2.171812 1.106109 7.738662 5.533653 11.050111 11.058335 10.284891 2.548498 2.539822 0.000000 2.729178 4.027447 6.255202 4.493379 9.625140 8.503529 9.605378 9.015047 8.346256 7.961775 5.745706 7.552261 6.661690 3.625952 2.184922 1.103913 6.511867 4.421382 10.498382 9.919506 9.011501 3.105974 2.553093 1.790853 0.000000 2.796835 2.859370 5.344217 4.168017 8.837462 7.370019 8.585960 8.792790 7.658045 7.579907 5.215702 6.631029 6.404522 3.017094 2.180021 1.102937 6.553005 4.508677 9.399960 9.605307 8.990615 2.510390 3.109223 1.788831 1.796817 0.000000 1.2891478 0.2385927 0.2058303 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= 173 174 174 174 174 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6786 NPrTT= 35346 LenC2= 5904 LenP2D= 19653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.92D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -788.503544942706 -788.077368375175 0.426176567531 -788.584376315104 -0.507007939930 -788.753923879080 -0.169547563976 -788.781745633087 -0.027821754008 -788.805939693311 -0.024194060223 -788.808148188698 -0.002208495387 -788.808697027405 -0.000548838708 -788.808753749468 -0.000056722063 -788.808764194578 -0.000010445110 -788.808756395822 0.000007798756 -788.808755499357 0.000000896465 -788.808756749936 -0.000001250579 -788.808756765036 -0.000000015100 -788.808756803406 -0.000000038371 -788.808756807545 -0.000000004138 -788.808756808034 -0.000000000490 -788.808756808075 -0.000000000040 -788.808756808078 -0.000000000004 -788.808756808 19 7.857158695024e+02 -3.948809395789e+03 1.321591810883e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.17803496e-01 -2.03731195e+00 -2.80509731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000440412 -0.017168470 0.003980679 0.005088865 0.067317884 -0.012931397 0.004728832 0.010554104 0.004189022 0.007523064 0.008060301 0.006008223 0.024883482 -0.030059481 -0.009302144 -0.021060124 0.020939040 0.006289251 -0.013820607 0.001905553 -0.000610096 0.001495876 0.003964930 -0.000867062 -0.021423339 0.019390666 0.005120797 0.020004246 -0.000267342 0.005583268 -0.003262768 0.001485866 -0.001766222 0.015107603 -0.024951222 -0.008779785 -0.009817340 0.008694003 0.001858967 0.010268465 -0.067931143 0.006017788 -0.004412130 -0.008326269 -0.004898224 0.000988985 0.010160663 0.007330340 -0.001370670 -0.006474055 -0.003353074 -0.002803061 0.005772039 -0.000592384 -0.001112874 -0.001545075 -0.000738812 0.007529265 0.004370051 0.003128070 -0.003745389 -0.010472369 -0.004254142 -0.003070453 0.001500932 0.000359676 -0.004932916 0.006591348 -0.000882402 -0.006390859 0.001288597 -0.001094997 -0.000835828 -0.005066613 0.002230869 -0.000000735 0.000266058 -0.002026207 0.067931143 0.014329329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.820901229356 -788.820922033578 -0.000020804222 -788.820921957447 0.000000076132 -788.820922105734 -0.000000148288 -788.820922183532 -0.000000077798 -788.820922197044 -0.000000013512 -788.820922197629 -0.000000000585 -788.820922197673 -0.000000000045 -788.820922197696 -0.000000000023 -788.820922198 9 7.853714792382e+02 -3.930389236898e+03 1.312568839564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 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 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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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79349 -18.74603 -14.11328 -14.05387 -14.04620 -14.04245 -14.03662 -13.99096 -10.04523 -9.99397 -9.98697 -9.96542 -9.95030 -9.94791 -9.92113 -9.88705 -1.02293 -1.00240 -0.92328 -0.89938 -0.87177 -0.84853 -0.82420 -0.75433 -0.72305 -0.69297 -0.64797 -0.60545 -0.58040 -0.56365 -0.54172 -0.51764 -0.50620 -0.49383 -0.47299 -0.45714 -0.43249 -0.43219 -0.42489 -0.41451 -0.40090 -0.38069 -0.37892 -0.37128 -0.35483 -0.34248 -0.32852 -0.32264 -0.30088 -0.29326 -0.27974 -0.25897 -0.25186 -0.24443 -0.23171 -0.21242 -0.20043 -0.19705 -0.08754 -0.03684 -0.01957 0.01457 0.03511 0.04815 0.05385 0.06110 0.09170 0.10125 0.10667 0.10929 0.12053 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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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85934 0.94711 0.89790 0.96884 1.16953 1.27751 0.18626 0.40283 0.48711 1.13255 0.85913 0.98066 0.84547 1.29227 1.03285 1.05144 0.41435 0.21318 0.38059 1.15968 0.83035 0.88285 0.75348 1.00198 1.03711 0.90995 0.03818 0.06468 0.25757 1.15909 0.83115 0.82183 0.74375 0.96571 0.99525 1.17457 0.12838 0.16213 0.46565 1.16004 0.82998 0.90862 0.80773 1.09679 0.82258 0.90396 0.24091 0.00929 0.27851 1.16012 0.82987 0.91747 0.83509 0.79890 1.09641 0.90619 -0.06110 0.24756 0.27687 1.15939 0.83095 0.85922 0.69724 0.96804 0.95273 1.10964 0.18277 0.18897 0.39880 1.15902 0.83141 0.81299 0.75688 0.98271 0.97829 1.19844 0.22046 0.20506 0.52263 1.17421 0.81393 0.75753 0.41136 0.85194 0.92710 0.86445 0.07900 -0.02526 0.23863 1.17441 0.81407 0.77150 0.25681 0.91492 0.87033 0.78280 -0.12148 -0.08066 0.15094 1.17440 0.81419 0.77550 0.25626 0.83731 0.90484 0.80375 -0.04050 0.05417 0.17950 1.17429 0.81402 0.77629 0.32694 0.90010 0.86284 0.83646 0.12578 0.14092 0.21209 1.17420 0.81418 0.73286 0.56017 0.89038 0.90280 0.87186 0.09266 0.18546 0.29522 1.17452 0.81433 0.80034 0.14464 0.82352 0.85623 0.78539 0.09740 0.08531 0.15114 1.17445 0.81421 0.75082 0.59937 0.71690 0.92735 0.92825 0.06523 0.16218 0.11541 1.17423 0.81440 0.72816 0.67210 0.91733 0.93212 0.86770 0.20665 0.22430 0.12538 0.51332 0.26620 0.49062 0.17492 0.48810 0.15382 0.48755 0.16780 0.49313 0.19068 0.51021 0.25292 0.51648 0.26408 0.50722 0.27844 0.50901 0.26957 0.50776 0.23727 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N N N C C C C C C C C H H H H H H H H H H -0.328808 -0.202502 0.064180 -0.447511 -0.058411 -0.007370 -0.347737 -0.667881 -0.092891 0.466367 0.240566 -0.169729 -0.519811 0.267184 -0.254167 -0.662367 0.220471 0.334464 0.358072 0.344650 0.316194 0.236870 0.219438 0.214340 0.221418 0.254971 0.00000 8.33757792e-01 -2.36021254e+00 -2.77988944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1192 -5.9991 -0.7066 6.4015 -63.9829 -84.0052 -93.8423 1.5386 2.5278 3.2446 16.6273 -3.3951 -13.2322 1.5386 2.5278 3.2446 18.1383 -38.8196 5.4601 74.3560 18.6898 4.8472 9.9522 11.7632 -6.4716 13.8029 -4487.3537 -807.6661 -235.8882 48.3254 -35.1855 -63.1416 -54.0077 -130.3204 -95.7535 -850.6198 -927.7674 -200.4929 23.7728 -42.8658 12.4701 0 -788.8209222 7.747E-9 1.123E-5 12.3619536,-2.5241597,-9.8377939,1.1439339,1.8793487,2.4123058 C01 [X(C8H10N6O2)] 0.8337578 -2.3602125 -0.2779889 @ 0.000007936 0.000005947 -0.000000990 0.000016226 0.000032336 0.000006850 -0.000002510 -0.000009987 -0.000003773 0.000032624 0.000028359 -0.000000883 -0.000005404 -0.000011175 -0.000002442 -0.000019785 -0.000000130 0.000004461 0.000017869 0.000009917 0.000007846 0.000000546 -0.000004019 -0.000000726 0.000000276 0.000002093 0.000003764 0.000003651 0.000000968 -0.000000755 -0.000031654 0.000005587 0.000010039 0.000002130 0.000000045 -0.000002170 0.000004262 -0.000002912 -0.000005776 -0.000021407 -0.000054276 -0.000004671 -0.000006928 0.000006285 0.000010669 0.000013317 -0.000000090 0.000001538 0.000002382 -0.000001464 -0.000003971 -0.000007793 -0.000004620 -0.000003457 0.000000068 -0.000001692 0.000004535 0.000000671 0.000001057 -0.000002557 -0.000001981 -0.000000144 -0.000005369 0.000002374 0.000001639 -0.000002840 0.000000007 0.000002687 -0.000003206 -0.000002562 -0.000000131 -0.000005890 -0.000002153 -0.000002277 -0.000000964 -0.000002163 -0.000004004 0.000000737 212.12459999999987 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000267740 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H10N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.12459999999987 0 1 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21521.inp" -scrdir="/scratch/" chk=000267740-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000267740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 2 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 (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| 0.000137 0.000033 0.017353 0.005285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324074e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.6280100773 180 424 180 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.12459999999987 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361942 0.000000 4.307712 2.951449 0.000000 2.242991 2.396241 2.379867 0.000000 7.710627 6.578215 3.630881 5.509374 0.000000 6.729870 5.021039 2.459309 4.826983 2.361107 0.000000 7.781717 6.270639 3.482839 5.716556 1.373754 1.372574 0.000000 7.040021 6.873932 4.335089 4.888964 3.009896 4.731982 4.285471 0.000000 6.376230 5.426194 2.501145 4.155643 1.377796 2.296852 2.122519 2.438322 0.000000 5.942388 5.547567 2.956802 3.720668 2.547527 3.648282 3.543194 1.379089 1.435889 0.000000 3.634442 3.099786 1.348408 1.413316 4.096080 3.604073 4.359826 3.777931 2.744925 2.479934 0.000000 5.642875 4.280602 1.369277 3.585528 2.316677 1.390101 2.142467 3.750470 1.442609 2.490670 2.271261 0.000000 4.586767 4.503987 2.489871 2.414420 3.728307 4.114378 4.437095 2.474564 2.393409 1.406946 1.447275 2.741023 0.000000 1.422772 1.243942 2.956520 1.397877 6.483450 5.337143 6.438619 6.234020 5.199305 5.000419 2.541683 4.317617 3.769901 0.000000 1.488572 2.779014 5.387820 3.625434 8.940203 7.691174 8.856129 8.490161 7.649494 7.345752 4.950245 6.756059 6.022407 2.457118 0.000000 2.490595 3.339177 5.911743 4.347792 9.434854 8.100769 9.287645 9.100083 8.184873 7.947132 5.579656 7.247039 6.670382 3.214792 1.531783 0.000000 4.483501 4.950311 3.448363 2.604916 4.681222 5.210039 5.494932 2.757317 3.406523 2.173040 2.202318 3.834142 1.095820 3.995471 5.969560 6.656954 0.000000 2.225582 3.219181 3.282300 1.021694 6.046347 5.672637 6.435394 4.894754 4.668687 3.929600 2.086688 4.357459 2.524514 2.034462 3.713541 4.477734 2.261706 0.000000 8.728548 7.102118 4.420869 6.703740 2.089160 2.082701 1.018379 5.098622 3.101464 4.493887 5.363353 3.118486 5.447336 7.362346 9.750885 10.147872 6.496474 7.443961 0.000000 7.960191 7.610473 4.891574 5.767433 2.684870 4.780829 4.052424 1.017570 2.619814 2.076241 4.556083 4.053349 3.373430 7.071934 9.389387 9.974905 3.764315 5.854958 4.716116 0.000000 7.074860 7.241758 4.964329 5.063115 4.025891 5.664394 5.291052 1.016121 3.370661 2.097806 4.169423 4.583362 2.738233 6.454098 8.556416 9.191381 2.601181 4.859723 6.114385 1.753666 0.000000 2.117353 2.453982 5.282520 3.888911 8.886206 7.435230 8.666346 8.741145 7.658794 7.523373 5.073140 6.635642 6.278080 2.569602 1.104548 2.187245 6.374486 4.195005 9.509454 9.588313 8.905806 0.000000 2.050950 3.774387 6.239236 4.271525 9.710721 8.597108 9.716382 9.005696 8.387376 7.948657 5.654673 7.594603 6.579672 3.292827 1.102161 2.197920 6.370315 4.136085 10.635302 9.944712 8.966963 1.808058 0.000000 3.443381 4.140259 6.875279 5.394640 10.439228 8.989919 10.221213 10.188322 9.210793 9.019627 6.621466 8.212149 7.747460 4.187400 2.171812 1.106110 7.738662 5.533653 11.050111 11.058336 10.284891 2.548498 2.539822 0.000000 2.729178 4.027446 6.255202 4.493379 9.625140 8.503529 9.605378 9.015046 8.346256 7.961774 5.745705 7.552260 6.661689 3.625952 2.184921 1.103913 6.511867 4.421381 10.498382 9.919507 9.011501 3.105973 2.553092 1.790853 0.000000 2.796836 2.859370 5.344217 4.168017 8.837462 7.370019 8.585959 8.792790 7.658045 7.579906 5.215701 6.631028 6.404521 3.017095 2.180021 1.102937 6.553005 4.508677 9.399960 9.605308 8.990615 2.510390 3.109224 1.788832 1.796818 0.000000 C8H10N6O2 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 0 212.12459999999987 AuxInfo=1/0/N:16,15,13,10,11,9,12,14,8,3,4,5,6,7,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.2,15.1/rA:26OO1N2NN2N2NNC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s5s6;;s5;s8s9;s3s4;s3s6s9;s10s11;s1s2s4;s1;s15;s13;s4;s7;s8;s8;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2891480 0.2385927 0.2058303 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= 6786 NPrTT= 35346 LenC2= 5904 LenP2D= 19653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.92D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -788.513602966146 -788.499713798419 0.013889167727 -788.500415340395 -0.000701541976 -788.471798395889 0.028616944506 -788.780617648491 -0.308819252603 -788.803007029696 -0.022389381204 -788.816816778357 -0.013809748661 -788.820301784192 -0.003485005835 -788.820853245327 -0.000551461136 -788.820899568200 -0.000046322873 -788.820909032206 -0.000009464006 -788.820887045699 0.000021986507 -788.820886504357 0.000000541342 -788.820887339632 -0.000000835275 -788.820887360673 -0.000000021041 -788.820887399688 -0.000000039015 -788.820887401946 -0.000000002258 -788.820887402113 -0.000000000167 -788.820887402110 0.000000000003 -788.820887402153 -0.000000000043 -788.820887402 20 7.853716585289e+02 -3.930389724890e+03 1.312569168881e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 4.89D+02 1.44D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 2.66D+02 4.33D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 1.22D+00 1.22D-01. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.07D-03 4.31D-03. 63 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 3.06D-07 5.52D-05. 15 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 3.60D-11 9.79D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 8.80D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.892 3.882 149.380 -4.888 1.487 67.121 393.095 3.563 358.823 -16.471 7.051 99.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149.300S Fri Mar 2 06:16:51 2018 -18.79349 -18.74601 -14.11328 -14.05387 -14.04620 -14.04245 -14.03662 -13.99095 -10.04522 -9.99395 -9.98697 -9.96541 -9.95030 -9.94792 -9.92112 -9.88706 -1.02293 -1.00240 -0.92327 -0.89937 -0.87177 -0.84852 -0.82420 -0.75433 -0.72305 -0.69297 -0.64797 -0.60545 -0.58040 -0.56365 -0.54172 -0.51764 -0.50620 -0.49383 -0.47298 -0.45714 -0.43249 -0.43218 -0.42488 -0.41451 -0.40090 -0.38069 -0.37892 -0.37128 -0.35483 -0.34248 -0.32852 -0.32264 -0.30088 -0.29326 -0.27973 -0.25897 -0.25186 -0.24443 -0.23170 -0.21242 -0.20042 -0.19705 -0.08754 -0.03684 -0.01957 0.01458 0.03512 0.04815 0.05385 0.06110 0.09170 0.10125 0.10667 0.10930 0.12053 0.13392 0.14233 0.14882 0.16225 0.16753 0.17168 0.18534 0.19447 0.19959 0.20326 0.22169 0.22608 0.23250 0.24643 0.24896 0.26147 0.26740 0.27054 0.27633 0.28155 0.30383 0.31105 0.31890 0.32333 0.32715 0.33666 0.35576 0.36311 0.36595 0.37393 0.37590 0.39921 0.40654 0.41027 0.41900 0.42757 0.44023 0.44998 0.46144 0.48449 0.48630 0.49927 0.50500 0.53000 0.56204 0.56486 0.57301 0.57695 0.58573 0.59665 0.60058 0.61434 0.62390 0.65495 0.66812 0.69187 0.69631 0.74801 0.76532 0.79369 0.80343 0.80449 0.81428 0.81923 0.82724 0.85821 0.87199 0.90339 0.91729 0.94283 0.95423 0.97114 1.00462 1.02742 1.03705 1.06655 1.07686 1.08486 1.09524 1.10306 1.12161 1.15513 1.20789 1.23470 1.28109 1.33705 1.39342 1.42530 1.44524 1.49075 1.53328 1.67680 1.72295 22.28880 22.38612 22.49335 22.51848 22.57753 22.61876 22.64462 22.72076 31.33565 31.46421 31.48343 31.50526 31.52272 31.57266 41.51903 41.54242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N N N N N C C C C C C C C H H H H H H H H H H -0.328832 -0.202542 0.064133 -0.447550 -0.058417 -0.007371 -0.347718 -0.667895 -0.092746 0.466293 0.240678 -0.169780 -0.519867 0.267221 -0.254138 -0.662464 0.220505 0.334473 0.358072 0.344652 0.316193 0.236861 0.219435 0.214367 0.221448 0.254988 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 O O N N N N N N C C C C C C C C -0.328832 -0.202542 0.064133 -0.113077 -0.058417 -0.007371 0.010353 -0.007049 -0.092746 0.466293 0.240678 -0.169780 -0.299362 0.267221 0.202158 0.028340 0.00000 -8.10956773e-01 2.37450286e+00 2.16472137e-01 2.23891572e+02 3.88175906e+00 1.49379576e+02 -4.88807755e+00 1.48684573e+00 6.71208842e+01 -10.4730 -4.0396 -0.0006 0.0004 0.0005 3.1124 17.3903 40.7021 61.1929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1185 40.6915 61.1701 89.4440 98.4496 161.8078 203.7147 206.7194 219.4940 243.9430 265.0933 282.4783 325.6675 378.3307 418.7960 444.9313 484.1341 494.8729 537.3709 587.0486 609.8967 617.9025 644.4034 648.1169 674.6333 679.8229 693.7971 708.4148 782.7119 791.8476 807.2671 822.3400 869.0372 923.1963 931.1516 988.6501 1034.6670 1057.1315 1088.8318 1095.8123 1106.4297 1133.2872 1157.6518 1167.4788 1208.3550 1282.7993 1295.4114 1315.3735 1354.0797 1368.4184 1391.0850 1419.8656 1446.4956 1456.3995 1463.6337 1478.8065 1484.4043 1516.0001 1596.2288 1606.4187 1642.0025 1704.0938 2991.2735 3024.8554 3086.0930 3089.4767 3115.6335 3131.7311 3552.0115 3555.1753 3620.1051 3696.4099 4.8318 4.8736 4.5416 4.2272 4.1561 6.5739 4.5703 1.5067 4.3929 4.2515 2.7734 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