Gaussian 09 GINC-KIMIK2027 CBGUSER 000223816 EM64L-G09RevD.01 3-Dec-2017 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 194.12589999999994 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9675.inp" -scrdir="/scratch/" chk=000223816.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 000223816 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 12 12 13 14 14 14 15 15 15 8 14 10 15 6 12 9 13 7 17 18 7 9 8 10 11 11 16 13 19 20 21 22 23 24 25 26 1.3936 1.4582 1.3642 1.4523 1.3862 1.3247 1.403 1.3232 1.3866 1.0126 1.0115 1.4467 1.4354 1.4085 1.4238 1.4062 1.3957 1.0906 1.45 1.0939 1.0972 1.093 1.0944 1.0933 1.096 1.0966 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 9 7 7 17 3 3 7 5 5 6 1 1 7 4 4 6 2 2 8 9 9 10 3 3 13 4 4 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 4 5 5 5 6 6 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 14 14 14 15 15 15 15 15 15 14 15 12 13 17 18 18 7 9 9 6 8 8 7 10 10 6 11 11 8 11 11 10 16 16 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.9525 119.4212 117.6371 117.862 118.279 117.5914 115.842 119.4636 121.4447 119.0912 120.9702 120.3467 118.6014 117.7904 121.2273 120.8796 119.3545 119.675 120.9625 126.7435 112.3878 120.8681 119.51 120.0889 120.3976 121.545 118.2515 120.2034 122.1321 117.9222 119.9455 110.5907 102.1493 109.9543 111.5587 110.6375 111.6658 111.1586 101.6457 108.9976 111.8352 111.0526 111.7724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 15 15 10 10 10 12 12 6 6 13 13 9 9 17 17 18 18 3 3 9 9 3 3 7 7 5 5 6 6 1 1 7 7 4 4 6 6 2 2 8 8 3 3 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 8 8 14 14 14 10 10 15 15 15 6 6 12 12 9 9 13 13 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 7 10 21 22 23 8 11 24 25 26 7 9 13 19 6 11 12 20 6 8 6 8 5 8 5 8 4 11 4 11 1 10 1 10 2 11 2 11 10 16 10 16 9 16 9 16 4 20 4 20 86.6608 -96.993 -59.0934 -177.9358 63.3832 -8.9382 170.7834 -43.0857 -162.2279 79.6411 -179.0175 1.2547 0.1014 -179.8663 0.9966 -177.9885 0.3309 -179.7941 -14.2432 169.0909 -161.3432 21.9909 4.8932 -178.384 -175.3726 1.3503 -1.8525 177.1192 178.4188 -2.6095 -5.5287 178.1117 177.7273 1.3677 0.5058 -179.1943 176.7394 -2.9607 -179.9457 0.7271 1.0858 -178.2413 -178.0435 1.2816 1.6966 -178.9783 -0.9404 179.187 179.0267 -0.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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= 6328 NPrTT= 32733 LenC2= 5855 LenP2D= 20080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00712 0.00890 0.01135 0.01621 0.01697 0.01744 0.01806 0.01848 0.01890 0.01933 0.01976 0.02003 0.02048 0.02052 0.02157 0.02433 0.03473 0.03778 0.10104 0.10199 0.10635 0.10845 0.14636 0.15749 0.15918 0.15971 0.16000 0.16020 0.16066 0.16131 0.16207 0.16969 0.17278 0.22297 0.23290 0.23725 0.24153 0.24573 0.25019 0.25045 0.25205 0.25609 0.26420 0.33649 0.33973 0.34080 0.34156 0.34271 0.34356 0.34393 0.34493 0.34745 0.35081 0.35192 0.37508 0.37775 0.38482 0.39752 0.41999 0.43294 0.44490 0.44593 0.45141 0.45622 0.45981 0.46810 0.47658 0.50060 0.53660 0.57165 0.58941 RFO step: Lambda=-8.37284092D-08. 1 2 0.00053981 0.00000020 0.00000129 0.00000128 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 2.68141 2.80830 2.66943 2.80259 2.61024 2.55038 2.63327 2.54879 2.60069 1.92536 1.92012 2.73056 2.74426 2.66926 2.71147 2.68720 2.64602 2.06294 2.71034 2.06943 2.07137 2.09011 2.08019 2.08624 2.09036 2.07951 2.08746 1.99365 2.00598 2.03678 2.03745 2.05648 2.08906 2.13575 2.05919 2.12856 2.09527 2.08659 2.12971 2.06674 2.03608 2.14056 2.10599 2.09265 2.09509 2.09527 2.09877 2.06259 2.12066 2.08058 2.09814 2.10433 2.12473 2.04841 2.11005 2.14617 2.03818 2.09884 1.92249 1.84071 1.92830 1.92324 1.91669 1.93133 1.91625 1.83743 1.93947 1.91815 1.91911 1.93201 2.03367 -1.14329 -1.06135 -3.13626 1.05935 -1.12021 2.07243 -1.11807 3.10126 1.00887 -3.12689 -0.00504 -0.00138 3.14115 -0.00421 -3.12612 -0.00212 3.14043 -0.01277 -3.13567 -3.08986 0.07042 -0.00083 3.12274 -3.12307 0.00051 0.00814 3.13005 3.12958 -0.03169 -0.00518 -3.11215 -3.12828 0.04793 0.02183 3.11065 3.12667 -0.06769 3.13559 0.01134 0.01371 -3.11055 3.12524 -0.03375 0.03536 -3.12363 0.00525 -3.13733 -3.13731 0.00329 -0.00005 -0.00001 -0.00008 -0.00001 0.00004 -0.00005 0.00003 -0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00010 -0.00003 -0.00011 -0.00001 0.00006 -0.00011 0.00004 -0.00011 -0.00012 -0.00003 -0.00002 -0.00007 -0.00004 0.00002 0.00005 -0.00003 0.00004 0.00002 0.00012 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00007 0.00026 0.00003 0.00002 0.00002 0.00009 -0.00002 -0.00009 0.00006 -0.00003 -0.00003 0.00004 -0.00007 0.00003 -0.00011 0.00008 0.00002 0.00001 -0.00004 0.00004 0.00002 0.00008 -0.00009 0.00003 -0.00007 0.00004 0.00000 0.00007 -0.00007 -0.00002 0.00008 -0.00007 -0.00002 -0.00014 -0.00002 0.00002 0.00005 0.00010 0.00003 -0.00004 -0.00011 0.00007 0.00019 -0.00015 -0.00012 -0.00051 -0.00017 -0.00011 -0.00014 0.00052 0.00036 -0.00075 -0.00083 -0.00057 0.00011 -0.00010 0.00002 0.00000 -0.00006 -0.00009 -0.00002 0.00006 0.00039 0.00027 0.00022 0.00010 -0.00030 -0.00019 -0.00011 0.00001 0.00012 0.00015 -0.00008 -0.00005 -0.00029 0.00010 -0.00041 -0.00002 0.00032 0.00049 -0.00009 0.00008 0.00013 -0.00027 0.00010 -0.00030 0.00005 0.00045 -0.00012 0.00028 0.00005 -0.00004 0.00006 -0.00002 -0.00003 -0.00001 -0.00014 0.00001 0.00005 -0.00005 0.00006 -0.00005 0.00009 0.00003 0.00003 -0.00004 -0.00002 0.00007 0.00000 -0.00003 0.00001 0.00001 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00001 -0.00009 0.00019 -0.00003 -0.00003 0.00000 0.00008 -0.00002 -0.00002 0.00001 0.00001 0.00007 0.00000 -0.00007 0.00001 -0.00010 0.00009 0.00001 -0.00005 0.00004 -0.00003 0.00011 -0.00008 0.00002 -0.00008 0.00006 0.00002 0.00005 -0.00007 0.00003 0.00006 -0.00008 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00007 -0.00002 0.00006 0.00007 -0.00018 -0.00033 -0.00022 0.00011 0.00010 0.00010 -0.00019 -0.00028 0.00006 -0.00005 0.00013 -0.00040 0.00020 -0.00017 -0.00030 0.00021 0.00017 -0.00020 0.00013 0.00067 0.00063 -0.00026 -0.00030 0.00019 0.00023 -0.00040 -0.00036 -0.00022 -0.00018 0.00039 0.00043 0.00017 0.00007 0.00013 0.00003 0.00005 0.00014 0.00017 0.00026 -0.00011 -0.00022 -0.00015 -0.00026 -0.00011 0.00000 -0.00019 -0.00008 0.00019 -0.00015 0.00031 -0.00003 -0.00013 -0.00003 -0.00025 0.00000 0.00011 -0.00016 0.00010 -0.00016 -0.00003 0.00000 0.00002 -0.00010 -0.00007 0.00009 0.00005 -0.00007 0.00005 0.00003 0.00017 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00005 0.00003 0.00006 0.00017 0.00022 -0.00001 -0.00001 0.00010 0.00007 -0.00011 0.00004 -0.00001 -0.00002 0.00011 -0.00007 -0.00004 -0.00010 -0.00002 0.00011 0.00001 -0.00009 0.00008 -0.00001 0.00019 -0.00017 0.00005 -0.00014 0.00010 0.00002 0.00012 -0.00014 0.00001 0.00014 -0.00015 0.00000 -0.00011 -0.00003 0.00001 0.00003 0.00009 0.00003 0.00003 -0.00013 0.00014 0.00026 -0.00033 -0.00045 -0.00073 -0.00006 -0.00001 -0.00004 0.00033 0.00008 -0.00069 -0.00088 -0.00043 -0.00030 0.00010 -0.00016 -0.00029 0.00015 0.00008 -0.00022 0.00019 0.00106 0.00090 -0.00004 -0.00020 -0.00012 0.00004 -0.00050 -0.00035 -0.00010 -0.00003 0.00031 0.00038 -0.00012 0.00017 -0.00028 0.00000 0.00037 0.00064 0.00007 0.00034 0.00002 -0.00049 -0.00005 -0.00056 -0.00006 0.00045 -0.00031 0.00020 0.00023 -0.00019 0.00037 -0.00005 2.68128 2.80827 2.66918 2.80259 2.61036 2.55022 2.63337 2.54862 2.60066 1.92536 1.92014 2.73046 2.74419 2.66936 2.71152 2.68714 2.64607 2.06297 2.71051 2.06945 2.07137 2.09016 2.08018 2.08626 2.09030 2.07953 2.08752 1.99382 2.00620 2.03677 2.03743 2.05658 2.08913 2.13565 2.05923 2.12855 2.09525 2.08670 2.12964 2.06670 2.03598 2.14055 2.10610 2.09267 2.09500 2.09535 2.09876 2.06278 2.12050 2.08064 2.09799 2.10443 2.12475 2.04853 2.10991 2.14617 2.03832 2.09869 1.92249 1.84060 1.92828 1.92325 1.91672 1.93142 1.91627 1.83746 1.93934 1.91828 1.91937 1.93167 2.03322 -1.14402 -1.06140 -3.13627 1.05931 -1.11988 2.07251 -1.11876 3.10037 1.00843 -3.12719 -0.00495 -0.00154 3.14086 -0.00406 -3.12604 -0.00234 3.14062 -0.01171 -3.13477 -3.08990 0.07023 -0.00095 3.12278 -3.12357 0.00016 0.00804 3.13002 3.12989 -0.03132 -0.00530 -3.11198 -3.12856 0.04794 0.02220 3.11129 3.12674 -0.06736 3.13561 0.01085 0.01366 -3.11110 3.12519 -0.03330 0.03505 -3.12343 0.00548 -3.13752 -3.13694 0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.002024 0.000540 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.243256e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 9 10 11 12 12 13 14 14 14 15 15 15 8 14 10 15 6 12 9 13 7 17 18 7 9 8 10 11 11 16 13 19 20 21 22 23 24 25 26 1.4189 1.4861 1.4126 1.4831 1.3813 1.3496 1.3935 1.3488 1.3762 1.0189 1.0161 1.445 1.4522 1.4125 1.4348 1.422 1.4002 1.0917 1.4343 1.0951 1.0961 1.106 1.1008 1.104 1.1062 1.1004 1.1046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 10 6 9 7 7 17 3 3 7 5 5 6 1 1 7 4 4 6 2 2 8 9 9 10 3 3 13 4 4 12 1 1 1 21 21 22 2 2 2 24 24 25 1 2 3 4 5 5 5 6 6 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 14 14 14 15 15 15 15 15 15 14 15 12 13 17 18 18 7 9 9 6 8 8 7 10 10 6 11 11 8 11 11 10 16 16 13 19 19 12 20 20 21 22 23 22 23 23 24 25 26 25 26 26 114.2277 114.9342 116.6989 116.7372 117.8275 119.6944 122.3697 117.9829 121.9575 120.0498 119.5529 122.0234 118.4153 116.6588 122.6453 120.6645 119.9003 120.0398 120.0503 120.2508 118.1776 121.505 119.2086 120.2144 120.5695 121.7381 117.3651 120.8967 122.9663 116.7792 120.2545 110.1506 105.4648 110.4836 110.1937 109.8185 110.657 109.7929 105.2769 111.1233 109.9017 109.9569 110.6957 -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 14 14 8 8 8 15 15 10 10 10 12 12 6 6 13 13 9 9 17 17 18 18 3 3 9 9 3 3 7 7 5 5 6 6 1 1 7 7 4 4 6 6 2 2 8 8 3 3 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 8 8 14 14 14 10 10 15 15 15 6 6 12 12 9 9 13 13 7 7 7 7 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 7 10 21 22 23 8 11 24 25 26 7 9 13 19 6 11 12 20 6 8 6 8 5 8 5 8 4 11 4 11 1 10 1 10 2 11 2 11 10 16 10 16 9 16 9 16 4 20 4 116.5207 -65.5059 -60.8108 -179.6947 60.6961 -64.1831 118.7412 -64.0605 177.6888 57.8037 -179.1576 -0.289 -0.0789 179.9749 -0.2412 -179.1137 -0.1214 179.9334 -0.7319 -179.6609 -177.0361 4.0349 -0.0477 178.9199 -178.9386 0.029 0.4663 179.3386 179.3119 -1.8157 -0.2967 -178.3129 -179.2374 2.7463 1.2506 178.227 179.145 -3.8786 179.6561 0.6495 0.7853 -178.2213 179.0633 -1.9337 2.0262 -178.9708 0.3008 -179.7559 -179.7548 -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 0 194.12589999999994 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.964003 0.000000 4.845282 5.573725 0.000000 5.615345 4.720430 2.846849 0.000000 2.761524 4.914795 2.843983 4.913300 0.000000 3.718862 4.189406 1.386180 2.450127 2.465810 0.000000 2.399241 3.751404 2.446921 3.764814 1.386569 1.446750 0.000000 1.393586 2.492390 3.718288 4.222006 2.424859 2.455205 1.408520 0.000000 4.212413 3.602241 2.461284 1.402958 3.758826 1.435418 2.484530 2.819137 0.000000 2.454877 1.364205 4.217998 3.700995 3.729876 2.832386 2.463628 1.423751 2.420588 0.000000 3.728737 2.293382 3.742633 2.428847 4.248772 2.472840 2.863457 2.452406 1.406243 1.395748 0.000000 6.011575 6.270374 1.324676 2.427782 4.166779 2.319442 3.643667 4.774628 2.750079 4.974809 4.155464 0.000000 6.339138 5.898349 2.422192 1.323166 5.049561 2.726285 4.172347 4.978651 2.335415 4.755825 3.619797 1.449992 0.000000 1.458164 3.679644 5.493035 6.345326 3.251059 4.457460 3.165348 2.377648 4.984160 3.312861 4.525634 6.664376 7.033248 0.000000 2.688184 1.452254 6.499907 6.060701 5.224665 5.139265 4.338086 2.937923 4.839629 2.432387 3.646416 7.366276 7.168814 3.303564 0.000000 4.614460 2.488045 4.625816 2.661887 5.339275 3.459978 3.954010 3.442244 2.169014 2.162847 1.090579 4.810021 3.976443 5.363480 3.932373 0.000000 3.757628 5.779578 2.497148 5.019636 1.012601 2.646857 2.068406 3.323729 4.068128 4.525706 4.824002 3.778924 4.889585 4.233775 6.176977 5.901152 0.000000 2.422194 5.035296 3.816184 5.773102 1.011502 3.347740 2.060315 2.616915 4.536357 4.027179 4.804351 5.139489 5.994164 2.895641 5.058892 5.878428 1.715056 0.000000 6.920539 7.352762 2.079246 3.402888 4.805184 3.313740 4.523696 5.750139 3.843612 6.045016 5.248983 1.093921 2.212479 7.530375 8.418180 5.882924 4.220795 5.764050 0.000000 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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 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 -18.79571 -18.79243 -14.01272 -14.01247 -14.00332 -9.97136 -9.96015 -9.95948 -9.95209 -9.94256 -9.94221 -9.94192 -9.93926 -9.93771 -9.88898 -0.99521 -0.97586 -0.90124 -0.85184 -0.82898 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0.00358 -0.00268 0.00740 0.01382 -0.01367 -0.00751 -0.00648 0.01178 0.03844 0.02137 0.02839 -0.01609 0.00372 0.07834 -0.05929 0.00034 0.05955 -0.01269 -0.02952 -0.01124 -0.03077 0.01195 -0.06630 0.07848 0.01038 0.06103 -0.08237 -0.07009 -0.00501 -0.04885 -0.10511 -0.00298 0.05594 0.03124 -0.08430 -0.05799 -0.30468 -0.04122 0.05235 -0.30925 -1.05891 0.09538 0.58598 0.41687 0.20879 0.11445 0.50690 0.13138 0.33916 0.17311 -0.27167 -0.33912 0.12291 -1.24797 -0.66243 0.17683 -0.08505 -0.59324 0.27160 -0.03086 0.34695 -0.05305 -0.47847 0.34728 0.16552 -0.37587 0.28494 0.23115 -0.13579 0.08472 0.09193 -0.22821 -0.15385 -0.08917 0.74866 0.18097 -0.10615 0.04731 0.04875 -0.06317 -0.07736 0.15323 -0.03648 -0.29944 -0.15490 0.28992 0.06497 0.00903 -0.03268 -0.20473 0.04702 -0.13250 -0.23023 -0.08249 0.09250 -0.04195 -0.04371 0.05371 0.00077 0.29576 -0.06387 -0.06154 -0.36938 0.48930 -0.25800 -0.11339 -0.11456 0.28196 1.04875 -0.31587 -1.09185 -0.02832 -0.11810 0.15932 0.27244 -0.34120 -0.17959 -0.09749 1.11179 0.29844 0.47994 -0.47454 -0.57557 -0.57407 0.59907 0.05133 1.44180 -1.38874 0.83235 -0.19816 0.01371 -0.38434 -0.03809 -0.03473 -0.02284 0.45013 -0.00085 -0.00631 -0.12165 -0.14739 0.06935 -0.01849 -0.02082 0.01093 -0.00491 -0.01422 0.00211 0.00645 -0.00295 -0.01804 0.05492 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 1.13228 0.85945 0.93605 0.91733 1.08284 1.27340 1.09432 0.26275 0.40229 0.34354 1.13227 0.85938 0.94431 0.88763 0.99815 1.17246 1.28426 0.14716 0.36591 0.45065 1.15972 0.83035 0.88494 0.74172 0.94242 1.16919 0.82295 -0.11516 0.28853 0.27977 1.15978 0.83026 0.89146 0.75464 0.92940 1.17237 0.81421 -0.10723 0.28106 0.27271 1.15908 0.83129 0.81986 0.76864 1.01207 0.95568 1.18010 0.20233 0.19992 0.51581 1.17425 0.81393 0.75429 0.39056 0.87405 0.90361 0.83894 -0.05765 0.12810 0.23279 1.17436 0.81386 0.76305 0.35826 0.94359 0.84155 0.79511 -0.08661 -0.03969 0.19241 1.17423 0.81399 0.75095 0.31493 0.79567 0.89462 0.90897 -0.01061 0.11537 0.24430 1.17435 0.81388 0.76482 0.36973 0.89264 0.91166 0.78932 -0.05555 -0.01539 0.21311 1.17439 0.81385 0.77490 0.30070 0.85896 0.88785 0.81304 -0.07873 -0.02910 0.20301 1.17424 0.81404 0.74181 0.57038 0.89286 0.94554 0.82654 0.15906 0.18382 0.24405 1.17438 0.81423 0.77071 0.47915 0.91355 0.91457 0.77143 0.10599 0.15158 0.22456 1.17442 0.81420 0.77451 0.47921 0.92907 0.90539 0.75477 0.11312 0.14058 0.21860 1.17435 0.81423 0.74940 0.68318 0.91372 0.94409 0.78731 0.17535 0.18707 0.10519 1.17433 0.81424 0.75266 0.68613 0.72119 0.97238 0.95371 0.07307 0.17613 0.18858 0.50739 0.20965 0.49018 0.17927 0.49677 0.18720 0.51630 0.24635 0.51490 0.24838 0.51642 0.23630 0.51664 0.24805 0.51912 0.26046 0.51155 0.23449 0.51622 0.25278 0.52144 0.26461 -2.8454 -3.1199 -0.0144 4.2226 -69.6635 -87.6205 -88.9873 -0.2802 -0.9897 -0.1341 12.4270 -5.5300 -6.8969 -0.2802 -0.9897 -0.1341 5.1606 -65.4270 11.6446 -18.5011 -12.8985 12.4742 -3.7476 -9.6352 -7.4668 5.7343 -2461.7357 -1076.4346 -181.0522 -4.5640 -70.6842 16.5310 38.6267 -96.4108 12.1056 -667.2334 -521.7746 -223.7946 -21.9415 -25.5501 2.0321 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 0 194.12589999999994 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912157 0.000000 4.832165 5.626412 0.000000 5.656125 4.852084 2.878171 0.000000 2.780777 4.907992 2.771944 4.900890 0.000000 3.733078 4.245321 1.381282 2.463353 2.437934 0.000000 2.409798 3.761536 2.422560 3.779452 1.376226 1.444951 0.000000 1.418942 2.469099 3.702427 4.237728 2.439425 2.454699 1.412512 0.000000 4.262905 3.715619 2.477948 1.393464 3.761697 1.452199 2.509638 2.844340 0.000000 2.503744 1.412602 4.213837 3.708565 3.744849 2.832766 2.474125 1.434848 2.434335 0.000000 3.781615 2.413304 3.762515 2.438800 4.264293 2.489812 2.888184 2.473698 1.422007 1.400213 0.000000 6.025940 6.363616 1.349605 2.445710 4.121053 2.324765 3.642020 4.779262 2.756430 4.983041 4.177506 0.000000 6.364462 6.028235 2.432076 1.348760 5.005018 2.724726 4.169465 4.986634 2.334956 4.768945 3.645159 1.434253 0.000000 1.486089 3.121362 5.792409 6.409663 3.808981 4.685060 3.470876 2.439775 5.058126 3.129572 4.412805 6.934884 7.192222 0.000000 3.089987 1.483068 6.399583 5.847677 5.353597 5.060347 4.390590 3.084542 4.696122 2.441584 3.494717 7.219014 6.972239 3.521193 0.000000 4.669713 2.640412 4.656483 2.681890 5.355878 3.481775 3.979741 3.463763 2.185459 2.169590 1.091662 4.842758 4.019622 5.156913 3.712820 0.000000 3.799123 5.786354 2.374570 4.959938 1.018854 2.589145 2.059409 3.341930 4.033522 4.532684 4.816296 3.675380 4.785334 4.784644 6.276108 5.892678 0.000000 2.432671 5.027309 3.787245 5.803980 1.016085 3.360772 2.076500 2.648361 4.581245 4.072517 4.856936 5.136473 5.994590 3.400405 5.292822 5.933038 1.782972 0.000000 6.921743 7.441535 2.092697 3.427224 4.742901 3.314748 4.512718 5.747596 3.851348 6.051257 5.272583 1.095098 2.206660 7.837820 8.268687 5.920129 4.098109 5.740684 0.000000 7.445671 6.932802 3.414426 2.086343 6.072065 3.820674 5.265490 6.057226 3.322724 5.741341 4.520859 2.200624 1.096119 8.245285 7.888323 4.703459 5.788697 7.069718 2.548858 0.000000 2.136409 3.746674 5.519052 6.303524 3.645575 4.546116 3.424472 2.727910 5.019328 3.499626 4.579656 6.641101 6.973003 1.106041 4.434143 5.368414 4.512366 3.331477 7.483766 8.007915 0.000000 2.071857 3.946509 6.646588 7.447908 4.372002 5.607020 4.289016 3.335271 6.077910 4.102476 5.436995 7.852472 8.194921 1.100787 4.014441 6.170331 5.338303 3.734938 8.713600 9.262684 1.809867 0.000000 2.139043 2.443723 6.229251 6.345275 4.606266 4.995637 3.979761 2.731210 5.051254 2.878884 4.143233 7.248668 7.290270 1.103992 2.968737 4.688226 5.579738 4.340497 8.224523 8.295496 1.808343 1.813271 0.000000 3.759698 2.129352 6.362377 5.623775 5.628911 5.079556 4.614994 3.503568 4.606452 2.752408 3.477864 7.068431 6.739443 4.462638 1.106170 3.583796 6.465458 5.677861 8.104016 7.593904 5.332915 4.977168 4.006583 0.000000 3.881507 2.066508 7.430604 6.712085 6.341012 6.072228 5.399184 4.039632 5.618444 3.330910 4.319047 8.222335 7.899093 3.969474 1.100429 4.349196 7.289566 6.213480 9.286367 8.778833 4.909560 4.323840 3.212989 1.806457 0.000000 2.395467 2.144876 6.295866 6.248815 4.814263 5.024430 4.089518 2.814340 4.979542 2.725791 3.979416 7.272919 7.243123 2.977339 1.104638 4.442196 5.776897 4.579849 8.271780 8.230106 3.994146 3.274663 2.721789 1.810511 1.813932 0.000000 1.1265468 0.4416834 0.3363194 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= 168 168 168 168 168 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= 6328 NPrTT= 32733 LenC2= 5849 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.269706463611 -701.326953571244 -0.057247107633 -701.403347719341 -0.076394148098 -701.408697716078 -0.005349996736 -701.426103098476 -0.017405382398 -701.428937661766 -0.002834563290 -701.429061668960 -0.000124007194 -701.429070461722 -0.000008792762 -701.429072084268 -0.000001622546 -701.429093283468 -0.000021199200 -701.429093507577 -0.000000224110 -701.429093529389 -0.000000021812 -701.429093685621 -0.000000156231 -701.429093693953 -0.000000008332 -701.429093694502 -0.000000000549 -701.429093694537 -0.000000000035 -701.429093694567 -0.000000000030 -701.429093694567 0.000000000000 -701.429093695 18 6.987581291452e+02 -3.603369392469e+03 1.220219450969e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11945530e+00 -1.22746177e+00 -5.64668442e-03 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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004305889 -0.008288905 -0.009461415 -0.007716316 0.007655059 0.000867167 -0.019387198 -0.012422849 -0.002623817 -0.013723931 0.013991605 -0.000361494 0.000756528 0.001144013 -0.005943539 -0.002749886 -0.011001880 -0.001067561 0.009631396 0.000710369 0.005526473 0.012685901 0.004358321 -0.003350825 0.008595597 0.006718574 0.001382502 0.015867126 0.002726520 0.001752728 0.010649693 0.001209355 0.002736234 0.016758396 0.013474178 0.003171880 0.011216694 -0.016206276 -0.000518522 -0.007682238 -0.005005927 -0.006416812 -0.004216555 0.011378511 -0.006369457 -0.000421722 0.000288357 -0.000270129 0.009838820 0.000241355 0.003499647 -0.008630010 -0.001106002 -0.001504246 0.000850521 -0.001270821 -0.000204034 -0.000352989 0.000311550 0.000046463 0.003053119 -0.005357613 0.005856982 -0.006457380 -0.003916894 0.006868199 -0.003351637 0.003873137 0.007467452 -0.003617930 -0.000381465 -0.002061726 -0.008402468 -0.000750127 -0.000936925 -0.008887640 -0.002372144 0.001914774 0.019387198 0.007165693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -701.441862334751 -701.441872429361 -0.000010094609 -701.441872370127 0.000000059234 -701.441872456099 -0.000000085972 -701.441872459697 -0.000000003598 -701.441872461402 -0.000000001705 -701.441872461492 -0.000000000090 -701.441872461508 -0.000000000015 -701.441872461488 0.000000000020 -701.441872461 9 6.982055894253e+02 -3.585813728943e+03 1.211896325589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 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 -18.791993 -18.785012 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 H 1S|2S|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 0.85943 0.93839 0.92149 1.05221 1.26922 1.10265 0.25069 0.43328 0.35279 1.13233 0.85941 0.94091 0.91747 1.05050 1.27391 1.10057 0.24560 0.43340 0.34809 1.15976 0.83030 0.88648 0.76081 0.93687 1.15506 0.82671 -0.10317 0.28713 0.28642 1.15983 0.83021 0.89423 0.77158 0.92677 1.15594 0.81527 -0.10508 0.27983 0.27824 1.15902 0.83139 0.81406 0.75295 1.00942 0.95999 1.19019 0.21083 0.20483 0.52583 1.17427 0.81390 0.75657 0.40436 0.87624 0.90245 0.82895 -0.04929 0.13951 0.22878 1.17436 0.81387 0.76301 0.35609 0.94420 0.84422 0.79499 -0.09615 -0.03985 0.18090 1.17430 0.81398 0.75371 0.34502 0.79125 0.88528 0.89351 -0.02782 0.11428 0.23383 1.17436 0.81389 0.76468 0.38218 0.89698 0.89828 0.78886 -0.06551 0.00283 0.20871 1.17445 0.81389 0.76843 0.34438 0.82795 0.88448 0.81758 -0.08059 -0.09985 0.21182 1.17428 0.81405 0.74282 0.57751 0.89137 0.94107 0.81639 0.18548 0.18686 0.24716 1.17440 0.81424 0.77161 0.47426 0.91189 0.90940 0.76863 0.10805 0.14536 0.22487 1.17443 0.81421 0.77425 0.47407 0.92226 0.90521 0.75694 0.10832 0.14127 0.22226 1.17438 0.81430 0.74716 0.69713 0.86879 0.98334 0.77108 0.15886 0.20475 0.10797 1.17438 0.81432 0.74689 0.69720 0.86788 0.98284 0.77534 0.16201 0.19691 0.11183 0.50696 0.21369 0.48265 0.17738 0.48784 0.18423 0.51499 0.24465 0.51462 0.24632 0.51254 0.26095 0.51409 0.25658 0.50968 0.23109 0.51250 0.26043 0.51399 0.25507 0.50944 0.23709 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 C C C C C C C C C C H H H H H H H H H H H -0.312484 -0.302208 -0.026361 -0.006827 -0.658517 -0.075742 0.264374 0.022663 0.134728 0.337456 -0.576993 -0.302704 -0.293222 -0.527776 -0.529590 0.279345 0.339966 0.327927 0.240362 0.239063 0.226504 0.229326 0.259235 0.227066 0.230939 0.253470 0.00000 -7.22382398e-01 -9.62935269e-01 -2.11549197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8361 -2.4475 -0.5377 3.1066 -70.7186 -85.4952 -88.4869 -0.8992 0.0684 -4.0678 10.8483 -3.9283 -6.9201 -0.8992 0.0684 -4.0678 18.0220 -45.8041 2.0229 -15.9357 -7.2391 1.1532 -5.1893 -3.4811 -10.9411 12.7767 -2458.9198 -1023.9296 -222.6268 7.4667 -13.8868 2.2360 5.9419 -18.8235 -17.8928 -664.5144 -531.6531 -223.6782 -46.7486 1.9007 3.3416 0 -701.4418725 3.023E-9 3.47E-5 8.0654769,-2.9205879,-5.1448889,-0.668538,0.0508766,-3.0243268 C01 [X(C10H11N3O2)] -0.7223824 -0.9629353 -0.2115492 @ 0.000036607 0.000031146 0.000010502 0.000052300 -0.000065961 -0.000041940 0.000083615 0.000002724 -0.000004522 0.000068610 -0.000004240 -0.000005289 -0.000018438 0.000023999 -0.000009864 -0.000069146 0.000021804 0.000018114 0.000067627 -0.000030194 0.000011336 -0.000056485 -0.000003461 0.000013481 -0.000039280 -0.000027402 -0.000017622 -0.000083320 0.000080043 0.000038396 0.000030570 -0.000023399 -0.000047513 -0.000058883 -0.000075266 -0.000016096 -0.000055800 0.000082553 -0.000019804 -0.000015415 0.000000973 -0.000000895 0.000059691 0.000057742 -0.000026489 0.000014787 0.000007746 0.000006892 0.000002958 -0.000010198 0.000026062 -0.000005069 -0.000009580 0.000007974 0.000009655 0.000007116 0.000005327 0.000010063 -0.000014299 -0.000006718 0.000013064 -0.000002150 0.000020972 0.000006907 -0.000001070 0.000002510 0.000005013 0.000015125 0.000005267 -0.000003885 -0.000006939 0.000008251 -0.000022652 -0.000026418 0.000000538 -0.000033095 -0.000030395 0.000021129 194.12589999999994 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000223816 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12159.inp" -scrdir="/scratch/" chk=000223816-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 000223816 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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| 0.000107 0.000037 0.005833 0.001720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.614875e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.2699235904 172 404 172 54 54 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 0 194.12589999999994 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.912158 0.000000 4.832166 5.626413 0.000000 5.656125 4.852084 2.878171 0.000000 2.780776 4.907992 2.771944 4.900889 0.000000 3.733078 4.245321 1.381282 2.463353 2.437934 0.000000 2.409798 3.761537 2.422560 3.779452 1.376225 1.444952 0.000000 1.418942 2.469099 3.702427 4.237728 2.439425 2.454699 1.412512 0.000000 4.262906 3.715620 2.477947 1.393464 3.761696 1.452198 2.509639 2.844340 0.000000 2.503745 1.412603 4.213837 3.708565 3.744849 2.832767 2.474126 1.434849 2.434335 0.000000 3.781615 2.413305 3.762515 2.438799 4.264292 2.489812 2.888184 2.473697 1.422007 1.400212 0.000000 6.025939 6.363616 1.349605 2.445711 4.121052 2.324765 3.642020 4.779262 2.756429 4.983041 4.177506 0.000000 6.364463 6.028236 2.432076 1.348761 5.005018 2.724726 4.169466 4.986634 2.334956 4.768945 3.645160 1.434253 0.000000 1.486089 3.121362 5.792410 6.409663 3.808981 4.685061 3.470876 2.439776 5.058127 3.129572 4.412804 6.934884 7.192223 0.000000 3.089987 1.483068 6.399583 5.847677 5.353596 5.060347 4.390590 3.084542 4.696123 2.441584 3.494717 7.219014 6.972239 3.521193 0.000000 4.669713 2.640413 4.656482 2.681888 5.355877 3.481775 3.979741 3.463763 2.185459 2.169589 1.091662 4.842757 4.019621 5.156913 3.712820 0.000000 3.799122 5.786355 2.374569 4.959937 1.018854 2.589145 2.059408 3.341930 4.033521 4.532684 4.816295 3.675380 4.785334 4.784644 6.276107 5.892677 0.000000 2.432670 5.027309 3.787245 5.803980 1.016086 3.360772 2.076499 2.648361 4.581245 4.072518 4.856935 5.136472 5.994590 3.400405 5.292821 5.933037 1.782972 0.000000 6.921743 7.441536 2.092697 3.427225 4.742901 3.314748 4.512718 5.747596 3.851348 6.051258 5.272583 1.095098 2.206660 7.837821 8.268688 5.920128 4.098109 5.740684 0.000000 7.445670 6.932802 3.414426 2.086343 6.072064 3.820674 5.265490 6.057225 3.322724 5.741340 4.520858 2.200625 1.096119 8.245285 7.888322 4.703458 5.788697 7.069718 2.548859 0.000000 2.136409 3.746674 5.519052 6.303524 3.645575 4.546116 3.424471 2.727910 5.019328 3.499626 4.579656 6.641101 6.973003 1.106041 4.434143 5.368414 4.512366 3.331477 7.483766 8.007914 0.000000 2.071856 3.946509 6.646588 7.447907 4.372002 5.607020 4.289016 3.335271 6.077910 4.102476 5.436995 7.852472 8.194922 1.100786 4.014441 6.170331 5.338303 3.734937 8.713601 9.262684 1.809867 0.000000 2.139043 2.443724 6.229252 6.345275 4.606266 4.995637 3.979761 2.731210 5.051254 2.878885 4.143233 7.248668 7.290270 1.103991 2.968737 4.688227 5.579738 4.340496 8.224523 8.295496 1.808343 1.813270 0.000000 3.759698 2.129352 6.362377 5.623775 5.628910 5.079556 4.614994 3.503567 4.606453 2.752409 3.477865 7.068431 6.739443 4.462638 1.106171 3.583796 6.465458 5.677860 8.104016 7.593904 5.332915 4.977168 4.006583 0.000000 3.881508 2.066508 7.430605 6.712085 6.341012 6.072228 5.399184 4.039632 5.618445 3.330911 4.319048 8.222335 7.899094 3.969474 1.100429 4.349196 7.289566 6.213480 9.286368 8.778833 4.909561 4.323840 3.212989 1.806457 0.000000 2.395467 2.144876 6.295866 6.248814 4.814262 5.024430 4.089518 2.814339 4.979542 2.725791 3.979416 7.272918 7.243123 2.977339 1.104638 4.442196 5.776896 4.579848 8.271780 8.230105 3.994146 3.274662 2.721789 1.810511 1.813933 0.000000 C10H11N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:15,14,13,12,11,9,10,7,6,8,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2/rA:26OON2N2NC3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;s3;s5s6;s1s7;s4s6;s2s8;s9s10;s3;s4s12;s1;s2;s11;s5;s5;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1265468 0.4416834 0.3363194 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= 6328 NPrTT= 32733 LenC2= 5849 LenP2D= 20013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.293348723706 -701.346671015450 -0.053322291744 -701.420061749249 -0.073390733799 -701.427716059856 -0.007654310607 -701.438778220430 -0.011062160574 -701.441768822709 -0.002990602279 -701.441904915156 -0.000136092447 -701.441915236704 -0.000010321548 -701.441918687572 -0.000003450868 -701.441883657189 0.000035030383 -701.441884187360 -0.000000530171 -701.441884079889 0.000000107472 -701.441884267857 -0.000000187968 -701.441884274063 -0.000000006206 -701.441884274693 -0.000000000631 -701.441884274858 -0.000000000164 -701.441884274887 -0.000000000029 -701.441884274878 0.000000000009 -701.441884275 18 6.982055219578e+02 -3.585813545602e+03 1.211896215779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 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= 7.87D-15 1.23D-09 XBig12= 6.69D+02 1.58D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.66D+02 2.13D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 9.03D-01 9.49D-02. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 5.32D-04 1.88D-03. 60 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 9.05D-08 2.98D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 1.00D-11 3.46D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.86D-15 5.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 385 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.658 1.319 145.850 -0.421 -6.277 69.691 454.930 -0.585 336.873 -0.745 -34.998 112.253 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285S Sun Dec 3 03:59:49 2017 -18.79199 -18.78501 -14.01848 -14.01076 -14.00995 -9.96950 -9.96078 -9.96025 -9.94882 -9.94825 -9.94681 -9.94410 -9.94362 -9.94280 -9.89771 -0.97031 -0.94992 -0.90149 -0.84986 -0.82803 -0.76309 -0.69600 -0.67771 -0.63915 -0.63528 -0.58976 -0.57944 -0.55263 -0.50996 -0.48632 -0.48414 -0.44917 -0.44442 -0.44220 -0.41833 -0.41375 -0.41203 -0.39957 -0.38614 -0.38347 -0.37698 -0.36441 -0.35284 -0.33273 -0.31482 -0.30278 -0.29184 -0.26384 -0.25672 -0.24944 -0.22562 -0.21221 -0.19773 -0.17314 -0.09607 -0.05425 -0.01087 0.01620 0.03719 0.05018 0.08261 0.09878 0.10985 0.12429 0.12949 0.13201 0.13377 0.13727 0.14320 0.15597 0.16015 0.16703 0.17236 0.17770 0.19486 0.20704 0.21084 0.21624 0.22764 0.23780 0.24292 0.24692 0.26283 0.26571 0.28621 0.29638 0.30315 0.30518 0.31149 0.32522 0.32945 0.33519 0.33720 0.35612 0.35842 0.36927 0.37374 0.39509 0.40997 0.41608 0.42501 0.42870 0.43762 0.44437 0.44696 0.44901 0.47708 0.48833 0.49812 0.52595 0.53406 0.56044 0.56420 0.59181 0.59934 0.61265 0.61944 0.64686 0.66054 0.69293 0.70563 0.71866 0.74346 0.77015 0.80201 0.80893 0.82833 0.83618 0.85848 0.87836 0.89349 0.91161 0.92526 0.93892 0.96776 0.97792 0.99769 1.02337 1.06523 1.08083 1.10276 1.10878 1.11244 1.11952 1.14101 1.14230 1.15099 1.18786 1.19401 1.21053 1.30261 1.35979 1.41197 1.49933 1.54145 1.72491 1.75865 22.26417 22.40200 22.50846 22.53193 22.58805 22.59545 22.60526 22.66339 22.70060 22.78026 31.48865 31.52280 31.55223 41.54523 41.55810 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 C C C C C C C C C C H H H H H H H H H H H -0.312473 -0.302211 -0.026344 -0.006805 -0.658510 -0.075787 0.264393 0.022630 0.134741 0.337479 -0.577032 -0.302712 -0.293223 -0.527807 -0.529599 0.279368 0.339965 0.327925 0.240363 0.239062 0.226515 0.229339 0.259241 0.227068 0.230941 0.253472 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 O O N N N C C C C C C C C C C -0.312473 -0.302211 -0.026344 -0.006805 0.009380 -0.075787 0.264393 0.022630 0.134741 0.337479 -0.297664 -0.062349 -0.054161 0.187288 0.181882 0.00000 7.03508443e-01 9.82154412e-01 -1.85200587e-01 2.23658100e+02 1.31908124e+00 1.45850110e+02 -4.20936782e-01 -6.27743931e+00 6.96907068e+01 -8.1794 -0.0008 -0.0008 -0.0006 10.0892 14.2616 69.3723 88.0475 110.9005 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 69.3470 88.0458 110.8894 121.2495 149.7104 162.1002 165.7303 203.1429 235.9921 265.7083 289.8195 304.7975 343.9252 380.9439 421.9596 431.7332 499.0040 515.0352 541.8141 561.8836 604.5795 606.6701 627.6065 636.9501 681.0860 739.2921 796.4072 801.6732 851.8341 870.1319 896.6911 918.3667 941.8064 952.2191 1025.5161 1067.7048 1095.8904 1113.8815 1114.9480 1136.7234 1147.9625 1157.8779 1170.6344 1232.8289 1275.3690 1308.1003 1355.3986 1386.7705 1422.5517 1424.3612 1438.9038 1455.5922 1459.0575 1467.8464 1475.2380 1477.7827 1488.0670 1508.4597 1544.2163 1587.3095 1616.4043 2975.6500 2977.8694 3073.5634 3078.5279 3122.6738 3124.0993 3124.6575 3151.0290 3190.9881 3532.7413 3693.7934 3.4931 4.4301 2.7210 4.2142 2.6747 1.0788 1.2624 3.8149 4.7189 3.5132 5.6973 5.5160 4.8449 6.2382 5.6496 7.0022 1.9241 2.3488 6.8296 3.2824 1.7342 2.0917 4.5466 4.4496 6.2417 6.9484 3.9519 2.6688 1.6233 1.6470 7.0101 6.3473 1.4708 5.1504 2.7218 4.5952 4.3214 1.2466 1.2504 2.1508 1.3800 1.4805 1.5552 3.3285 5.8834 2.6116 2.8546 2.1938 1.5727 1.8719 1.3699 1.0782 1.1131 3.4874 4.5092 1.0641 1.0621 6.1209 2.2117 2.2525 6.2163 1.0306 1.0305 1.1040 1.1039 1.1037 1.1029 1.0882 1.0972 1.0928 1.0438 1.1047 0.0099 0.0202 0.0197 0.0365 0.0353 0.0167 0.0204 0.0928 0.1548 0.1461 0.2820 0.3019 0.3376 0.5334 0.5927 0.7690 0.2823 0.3671 1.1813 0.6106 0.3735 0.4536 1.0551 1.0636 1.7059 2.2375 1.4768 1.0106 0.6940 0.7347 3.3209 3.1541 0.7686 2.7515 1.6865 3.0864 3.0578 0.9113 0.9158 1.6374 1.0715 1.1695 1.2557 2.9806 5.6383 2.6329 3.0898 2.4858 1.8751 2.2376 1.6711 1.3459 1.3962 4.4271 5.7819 1.3692 1.3856 8.2060 3.1073 3.3438 9.5693 5.3763 5.3842 6.1449 6.1641 6.3410 6.3420 6.2596 6.4187 6.5559 7.6756 8.8805 3.6322 0.4350 8.7991 2.5795 2.4771 0.1573 1.7332 4.5331 7.4917 6.2614 11.3292 9.5583 2.6322 4.0865 1.1811 10.9414 94.8533 135.8957 1.7836 1.6165 14.1719 26.9624 18.2260 14.3537 7.8905 4.9251 3.0679 1.3710 2.4211 51.1411 28.3589 20.3716 1.0567 71.4482 3.4649 118.2843 13.8626 14.6852 2.8328 86.2677 3.4558 23.7238 14.1325 55.4554 76.8384 49.5917 24.4596 8.9763 29.7395 17.5519 16.8575 14.9402 22.8640 141.9791 53.0855 6.1590 18.7077 21.5675 0.1664 212.9219 233.1273 84.9264 64.9364 25.2653 23.3161 22.2601 24.2836 6.8933 48.8031 0.9845 92.3615 55.7953 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.05 0.00 0.03 0.06 0.06 -0.01 -0.02 -0.04 0.02 -0.02 -0.04 -0.03 0.03 0.09 -0.01 0.01 0.04 -0.01 0.03 0.09 0.00 0.04 0.09 0.01 0.01 0.04 0.00 0.05 0.10 0.02 0.03 0.10 -0.01 -0.05 -0.13 0.01 -0.05 -0.13 0.19 -0.04 -0.14 -0.17 -0.10 -0.09 0.03 0.03 0.10 -0.04 0.01 0.06 -0.04 0.04 0.10 -0.01 -0.07 -0.21 0.01 -0.07 -0.20 0.34 -0.08 -0.02 0.16 -0.04 -0.26 0.22 -0.06 -0.25 -0.32 -0.18 0.06 -0.13 -0.08 -0.18 -0.20 -0.13 -0.25 -0.01 -0.02 -0.15 -0.02 0.00 0.11 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