Gaussian 09 GINC-KIMIK2022 CBGUSER 000254867 EM64L-G09RevD.01 13-Feb-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 242.1686999999999 0 1 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16707.inp" -scrdir="/scratch/" chk=000254867.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 000254867 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 18 18 19 5 5 8 13 10 17 15 7 8 10 11 12 20 21 13 14 16 22 17 23 24 25 26 27 15 28 18 19 29 30 19 31 32 1.2202 1.2206 1.468 1.2912 1.3562 1.3593 1.4804 1.4102 1.5057 1.4087 1.4042 1.491 1.1201 1.12 1.4839 1.402 1.4074 1.0976 1.4015 1.0876 1.0989 1.1009 1.1013 1.1043 1.4016 1.0961 1.4034 1.398 1.0959 1.0968 1.3956 1.0954 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 10 1 1 2 7 7 8 6 6 11 3 3 3 6 6 20 13 13 14 4 4 6 7 7 17 7 7 7 24 24 25 3 3 9 9 9 15 5 5 14 9 9 19 4 4 11 15 15 19 16 16 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 17 2 15 15 8 10 10 11 12 12 6 20 21 20 21 21 14 16 16 6 22 22 17 23 23 24 25 26 25 26 26 9 27 27 15 28 28 14 18 18 19 29 29 11 30 30 19 31 31 18 32 32 122.5589 117.7773 124.7869 117.6134 117.5996 122.1972 118.3646 119.4381 118.4269 121.5677 120.005 117.324 106.4987 106.4133 110.6524 110.405 104.7124 118.7508 121.6657 119.5834 123.3391 115.6895 120.9714 119.4211 120.5251 120.0537 112.8339 112.0763 111.0871 106.7902 106.7662 106.9271 119.1125 126.3333 114.5539 119.1574 121.3378 119.5047 119.1622 119.3256 121.5123 120.5238 119.3066 120.1694 122.6705 115.9919 121.3375 118.8582 119.9198 121.222 120.3645 119.8596 119.7759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 13 13 13 8 8 17 17 10 10 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 6 11 11 11 14 14 16 16 13 13 16 16 13 13 14 14 7 7 23 23 9 9 28 28 5 5 14 14 9 9 29 29 15 15 31 31 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 8 8 8 13 13 10 10 17 17 15 15 15 15 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 6 20 21 9 27 6 22 11 30 14 18 14 18 11 12 11 12 3 20 21 3 20 21 4 22 4 22 17 23 17 23 24 25 26 24 25 26 3 27 3 27 15 28 15 28 19 29 19 29 4 30 4 30 5 18 5 18 19 31 19 31 18 32 18 32 16 32 16 32 5.8515 -118.6947 129.9977 179.8814 -0.3201 0.0319 -179.9832 -0.1461 179.9072 179.2653 -0.761 -0.8237 179.15 179.6895 -0.0821 -0.209 -179.9805 81.7152 -155.8489 -40.3945 -98.3873 24.0485 139.5029 0.1462 -179.8379 -179.7551 0.2607 0.1048 -179.7998 179.8801 -0.0245 -168.9568 -48.3596 71.1871 11.2751 131.8724 -108.5809 166.8221 -12.9994 -13.2608 166.9177 -179.9471 -0.0611 0.1341 -179.98 -179.8592 0.3269 0.0572 -179.7567 0.0778 -179.9783 179.9829 -0.0733 179.7181 -0.255 -0.17 179.8569 -179.7938 0.2038 0.1792 -179.8231 -0.1342 179.9118 179.6781 -0.2759 0.0171 179.9712 -179.9805 -0.0265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8513 LenP2D= 27686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.80D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00628 0.00690 0.00768 0.00877 0.01461 0.01606 0.01641 0.01719 0.02011 0.02032 0.02048 0.02053 0.02056 0.02064 0.02074 0.02099 0.02106 0.02113 0.02129 0.02183 0.02227 0.03529 0.04664 0.05456 0.07192 0.07215 0.07250 0.09985 0.12646 0.14816 0.15333 0.15893 0.15976 0.16000 0.16000 0.16001 0.16004 0.16007 0.16016 0.16107 0.16383 0.19632 0.22010 0.22305 0.22453 0.23002 0.23371 0.23640 0.24573 0.24938 0.24995 0.25002 0.25019 0.25271 0.26500 0.28778 0.31561 0.31781 0.31996 0.32327 0.33265 0.33359 0.33608 0.33678 0.33944 0.33966 0.34045 0.34140 0.34177 0.34394 0.34693 0.35059 0.35349 0.40739 0.41025 0.41670 0.42494 0.43786 0.44573 0.44818 0.45226 0.45272 0.47457 0.47913 0.52052 0.52839 0.71839 0.77835 0.95238 RFO step: Lambda=-4.48974987D-08. 1 2 3 0.00124863 0.00000211 0.00000000 0.00000204 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.43949 2.44002 2.81767 2.46485 2.58023 2.58061 2.80839 2.70024 2.87395 2.67880 2.67771 2.86604 2.09371 2.09242 2.80213 2.67464 2.69079 2.07488 2.67067 2.07026 2.08403 2.08781 2.09225 2.09729 2.66438 2.06876 2.66651 2.66330 2.06853 2.07098 2.67022 2.06570 2.06859 2.11197 2.03162 2.16505 2.05898 2.05916 2.13173 2.06154 2.08983 2.04829 2.12493 2.10984 2.06835 1.84391 1.84410 1.91685 1.93346 1.84222 2.08185 2.11826 2.08307 2.17801 2.01529 2.08988 2.09559 2.09826 2.08933 1.94023 1.95064 1.93882 1.88771 1.87779 1.86526 2.11242 2.15245 2.01831 2.07646 2.12292 2.08380 2.07260 2.07518 2.13541 2.10453 2.05758 2.12107 2.15131 2.02305 2.10883 2.06379 2.08642 2.13298 2.10311 2.09441 2.08566 0.09471 -2.06203 2.27386 3.12496 -0.01284 -0.00198 -3.14063 0.00051 -3.14146 3.13437 -0.00765 -0.00832 3.13284 -3.13182 0.02636 -0.00398 -3.12899 1.40005 -2.76300 -0.73479 -1.72757 0.39256 2.42078 0.00381 -3.14085 3.13199 -0.01267 0.00273 -3.13799 3.12789 -0.01283 -3.00381 -0.89270 1.18888 0.15494 2.26606 -1.93555 3.13129 -0.01382 -0.00953 3.12855 -3.14060 0.00266 0.00023 -3.13969 -3.14133 -0.00032 0.00103 -3.14114 -0.00099 3.14099 3.13974 -0.00147 3.13976 -0.00139 -0.00346 3.13857 -3.13991 0.00172 0.00124 -3.14031 -0.00119 3.14030 3.14100 -0.00070 0.00007 -3.14142 -3.14157 0.00013 -0.00004 -0.00003 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0.00004 0.00088 0.00092 0.00083 -0.00001 -0.00006 0.00005 0.00004 0.00003 0.00002 0.00000 -0.00001 0.00020 0.00020 -0.00004 -0.00006 0.00012 0.00010 -0.00039 -0.00047 -0.00033 -0.00055 -0.00063 -0.00049 -0.00012 -0.00012 0.00003 0.00004 -0.00006 0.00010 -0.00004 0.00012 -0.00274 -0.00278 -0.00291 -0.00276 -0.00280 -0.00293 0.00040 0.00045 0.00035 0.00040 -0.00003 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00017 -0.00017 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 -0.00010 -0.00009 -0.00005 0.00000 -0.00002 0.00002 0.00007 -0.00005 -0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00012 -0.00005 -0.00007 0.00004 0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00003 0.00005 -0.00001 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-0.00004 0.00000 0.00001 0.00005 -0.00007 0.00007 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 0.00001 -0.00006 -0.00003 -0.00007 -0.00004 -0.00007 -0.00009 0.00002 0.00000 0.00005 -0.00003 -0.00001 -0.00008 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00002 0.00003 -0.00005 -0.00002 -0.00003 0.00006 -0.00003 0.00008 0.00003 0.00002 -0.00005 -0.00002 -0.00003 0.00005 0.00001 0.00004 -0.00005 0.00003 -0.00019 0.00005 0.00000 0.00015 -0.00003 -0.00003 -0.00004 0.00007 -0.00015 0.00008 0.00007 -0.00012 -0.00013 0.00025 0.00012 -0.00011 -0.00001 0.00000 -0.00003 0.00004 -0.00015 0.00001 0.00014 -0.00002 -0.00005 0.00007 0.00017 0.00013 0.00006 0.00016 0.00027 0.00017 -0.00016 0.00009 -0.00014 0.00016 0.00013 0.00023 0.00019 0.00006 -0.00014 0.00016 -0.00004 -0.00014 -0.00014 -0.00002 -0.00024 -0.00025 -0.00013 -0.00030 0.00004 -0.00020 0.00014 0.00007 0.00010 0.00027 0.00030 -0.00377 -0.00388 -0.00401 -0.00398 -0.00408 -0.00422 0.00052 0.00043 0.00054 0.00045 -0.00005 0.00000 -0.00007 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00020 0.00003 -0.00024 0.00000 0.00004 0.00007 -0.00001 0.00002 0.00000 -0.00005 -0.00004 -0.00008 0.00001 0.00002 0.00003 0.00005 -0.00001 -0.00002 0.00004 0.00003 2.43949 2.44003 2.81762 2.46488 2.58023 2.58062 2.80855 2.70021 2.87394 2.67876 2.67767 2.86605 2.09372 2.09247 2.80206 2.67471 2.69078 2.07488 2.67063 2.07024 2.08397 2.08782 2.09219 2.09726 2.66431 2.06872 2.66644 2.66321 2.06855 2.07098 2.67027 2.06567 2.06858 2.11189 2.03161 2.16506 2.05899 2.05914 2.13174 2.06157 2.08979 2.04828 2.12491 2.10987 2.06830 1.84389 1.84406 1.91691 1.93342 1.84230 2.08189 2.11828 2.08301 2.17799 2.01526 2.08993 2.09560 2.09830 2.08928 1.94026 1.95045 1.93886 1.88771 1.87793 1.86523 2.11239 2.15241 2.01838 2.07632 2.12300 2.08387 2.07248 2.07504 2.13566 2.10465 2.05748 2.12106 2.15131 2.02302 2.10886 2.06364 2.08643 2.13312 2.10309 2.09436 2.08573 0.09487 -2.06190 2.27392 3.12513 -0.01257 -0.00181 -3.14078 0.00059 3.14159 3.13453 -0.00752 -0.00810 3.13304 -3.13176 0.02622 -0.00381 -3.12902 1.39991 -2.76315 -0.73481 -1.72782 0.39231 2.42065 0.00351 -3.14081 3.13179 -0.01253 0.00280 -3.13789 3.12815 -0.01253 -3.00759 -0.89657 1.18488 0.15096 2.26198 -1.93976 3.13181 -0.01339 -0.00899 3.12899 -3.14065 0.00267 0.00016 -3.13970 -3.14133 -0.00033 0.00106 -3.14113 -0.00119 3.14102 3.13950 -0.00147 3.13980 -0.00131 -0.00348 3.13859 -3.13991 0.00168 0.00120 -3.14039 -0.00118 3.14032 3.14104 -0.00065 0.00006 -3.14144 -3.14153 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000012 0.007308 0.001249 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.087693e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 18 18 19 5 5 8 13 10 17 15 7 8 10 11 12 20 21 13 14 16 22 17 23 24 25 26 27 15 28 18 19 29 30 19 31 32 1.2909 1.2912 1.491 1.3043 1.3654 1.3656 1.4861 1.4289 1.5208 1.4176 1.417 1.5166 1.1079 1.1073 1.4828 1.4154 1.4239 1.098 1.4133 1.0955 1.1028 1.1048 1.1072 1.1098 1.4099 1.0947 1.4111 1.4094 1.0946 1.0959 1.413 1.0931 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 8 10 1 1 2 7 7 8 6 6 11 3 3 3 6 6 20 13 13 14 4 4 6 7 7 17 7 7 7 24 24 25 3 3 9 9 9 15 5 5 14 9 9 19 4 4 11 15 15 19 16 16 18 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 17 2 15 15 8 10 10 11 12 12 6 20 21 20 21 21 14 16 16 6 22 22 17 23 23 24 25 26 25 26 26 9 27 27 15 28 28 14 18 18 19 29 29 11 30 30 19 31 31 18 32 32 121.007 116.4031 124.0483 117.9706 117.9811 122.1391 118.1178 119.7384 117.3585 121.7496 120.885 118.5077 105.6484 105.6589 109.8273 110.7789 105.5512 119.2815 121.3675 119.351 124.7908 115.4674 119.7416 120.0684 120.2216 119.7099 111.1671 111.7632 111.0859 108.1577 107.5892 106.8713 121.0328 123.3264 115.6405 118.9725 121.6342 119.3932 118.7511 118.8988 122.3502 120.5807 117.8909 121.5285 123.2609 115.9121 120.827 118.2463 119.5428 122.2109 120.4993 120.0009 119.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 13 8 8 17 17 10 10 1 1 2 2 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 12 12 6 6 6 11 11 11 14 14 16 16 13 13 16 16 13 13 14 14 7 7 23 23 9 9 28 28 5 5 14 14 9 9 29 29 15 15 31 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 8 8 8 13 13 10 10 17 17 15 15 15 15 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 6 20 21 9 27 6 22 11 30 14 18 14 18 11 12 11 12 3 20 21 3 20 21 4 22 4 22 17 23 17 23 24 25 26 24 25 26 3 27 3 27 15 28 15 28 19 29 19 29 4 30 4 30 5 18 5 18 19 31 19 31 18 32 18 32 16 32 16 5.4263 -118.1455 130.2825 179.0472 -0.7357 -0.1135 -179.9446 0.029 180.0076 179.5861 -0.4383 -0.477 179.4987 -179.4399 1.5104 -0.228 -179.2777 80.2168 -158.3084 -42.1003 -98.9827 22.4921 138.7002 0.2182 -179.9574 179.4497 -0.7259 0.1565 -179.7936 179.2148 -0.7353 -172.1059 -51.1477 68.1179 8.8776 129.8358 -110.8986 179.4094 -0.7918 -0.5462 179.2525 -179.9434 0.1526 0.0132 -179.8909 -179.9851 -0.0183 0.0593 -179.974 -0.0568 179.9656 179.8936 -0.084 179.8952 -0.0795 -0.1985 179.8268 -179.9038 0.0988 0.0709 -179.9266 -0.0682 179.9257 179.9663 -0.0398 0.0039 -179.9901 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162885 0.000000 7.110937 6.287374 0.000000 9.721829 8.057187 4.669612 0.000000 1.220166 1.220598 6.106628 8.527567 0.000000 8.698183 7.325723 2.539936 2.433861 7.541602 0.000000 8.804566 7.262930 3.356624 2.826088 7.622491 1.410226 0.000000 8.443403 7.408019 1.468021 3.788143 7.378699 1.505657 2.553135 0.000000 4.730511 4.133339 2.394549 5.951730 3.769588 4.350196 4.831101 3.778657 0.000000 9.179540 7.726207 3.452598 1.356204 8.015346 1.408694 2.420894 2.517201 5.015540 0.000000 9.377000 7.612486 4.613406 2.422482 8.165073 2.417807 1.404185 3.820313 5.810158 2.747923 0.000000 8.669368 7.269235 3.508711 4.316922 7.547359 2.532441 1.490988 2.993036 4.855680 3.805177 2.507732 0.000000 6.039460 5.055156 1.291231 4.593167 4.968575 2.867567 3.457065 2.421283 1.483948 3.596028 4.493414 3.701753 0.000000 3.572193 2.732648 3.639837 6.405423 2.485627 5.148912 5.392248 4.897125 1.401999 5.708845 6.132064 5.417270 2.483775 0.000000 2.314081 2.314271 4.803087 7.777596 1.480424 6.524983 6.765304 6.157302 2.417617 7.077391 7.505358 6.679295 3.769366 1.401603 0.000000 4.945301 4.945381 2.864475 7.028518 4.260130 5.250341 5.868105 4.325248 1.407429 5.947592 6.981868 5.763852 2.525031 2.427915 2.779710 0.000000 9.803271 7.991325 5.119338 1.359287 8.585150 2.764009 2.422646 4.267976 6.281046 2.324907 1.401464 3.790132 4.946973 6.579772 7.959444 7.467675 0.000000 2.737053 3.575535 5.068292 8.636679 2.489215 7.166665 7.550046 6.519120 2.818331 7.774565 8.452534 7.375878 4.302137 2.447476 1.403371 2.423769 8.932350 0.000000 4.130966 4.723157 4.257416 8.296095 3.763826 6.608187 7.151296 5.720967 2.435981 7.272130 8.212093 6.966136 3.804901 2.809671 2.409911 1.398020 8.704357 1.395592 0.000000 9.047637 8.120920 2.084133 3.985108 8.023425 2.170530 3.440778 1.120080 4.344715 2.641796 4.565080 4.039505 3.100903 5.547279 6.746677 4.686378 4.745533 6.983413 6.067650 0.000000 8.998718 8.031089 2.082936 4.525151 7.966003 2.167316 2.761794 1.119988 4.384451 3.356464 4.115407 2.723347 3.160540 5.525499 6.726275 4.781547 4.800569 7.003772 6.139189 1.773738 0.000000 9.347663 8.050974 3.564568 2.081990 8.233967 2.186461 3.427756 2.738679 5.124744 1.097628 3.844799 4.712400 3.808562 5.923615 7.222342 5.889300 3.298877 7.792482 7.196239 2.427238 3.679165 0.000000 9.690083 7.851475 5.424569 3.395850 8.490694 3.412573 2.169349 4.715936 6.451859 3.834976 1.087626 2.725340 5.240407 6.634728 7.955898 7.654682 2.161891 8.965834 8.821255 5.539409 4.859936 4.931330 0.000000 8.841649 7.327265 4.479502 4.840160 7.726640 3.451253 2.168505 4.071151 5.493432 4.584819 2.636543 1.098947 4.476215 5.827461 7.032688 6.481705 4.031425 7.837857 7.584516 5.121274 3.812032 5.574780 2.398438 0.000000 7.761592 6.523621 2.880606 4.847002 6.682202 2.800182 2.160750 2.829672 3.964030 4.144683 3.312349 1.100895 2.998385 4.556848 5.749814 4.805488 4.493569 6.370475 5.953619 3.941136 2.602633 4.917395 3.599527 1.765960 0.000000 9.527099 8.248457 3.854853 4.826531 8.440392 2.931966 2.148828 3.116951 5.526388 4.222379 3.167949 1.101300 4.360496 6.253319 7.479727 6.246493 4.382751 8.036617 7.478579 4.033366 2.479176 5.044576 3.372163 1.766010 1.769415 0.000000 6.149318 4.809569 2.139288 3.854577 4.986446 2.582958 2.992104 2.757583 2.187157 3.108860 3.756916 3.516396 1.104340 2.638862 4.033607 3.461145 4.106453 4.856031 4.616060 3.489427 3.590768 3.502377 4.493748 4.152667 3.031911 4.358888 0.000000 3.894484 2.413423 3.978174 5.895172 2.684268 4.936703 5.000945 5.012167 2.182965 5.407398 5.523145 5.137250 2.710487 1.096058 2.163102 3.431954 5.931369 3.432072 3.905477 5.744565 5.685063 5.757665 5.947214 5.410569 4.418394 6.092459 2.404224 0.000000 6.020437 6.018578 2.561779 7.015478 5.356051 5.083428 5.843012 3.916737 2.166098 5.811324 7.065491 5.735669 2.740192 3.417436 3.875639 1.095947 7.546357 3.416824 2.166922 4.109643 4.270185 5.657388 7.803281 6.575060 4.831266 6.042018 3.808143 4.336122 0.000000 10.420167 8.501730 6.187175 2.087407 9.205164 3.860139 3.427735 5.363113 7.201223 3.299736 2.183078 4.687705 5.930130 7.365510 8.712617 8.437661 1.096774 9.765042 9.630925 5.806640 5.883136 4.164285 2.516573 4.744192 5.435991 5.280750 5.015339 6.617184 8.573201 0.000000 2.428452 3.906674 6.145712 9.697005 2.696484 8.261084 8.621560 7.602370 3.913557 8.855542 9.502118 8.404928 5.397243 3.434049 2.168572 3.423674 9.982398 1.095352 2.175375 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13260 0.85893 0.98226 0.90733 0.93121 1.26516 1.15314 0.17352 0.40074 0.37739 1.13260 0.85893 0.98220 0.90632 1.18703 1.13084 1.03198 0.32433 0.32283 0.30641 1.15977 0.83030 0.88585 0.73906 0.97365 0.93367 1.00527 0.05657 0.17287 0.24104 1.15976 0.83035 0.89125 0.72944 0.86315 0.94997 1.11340 0.16328 0.02727 0.26143 1.15950 0.83052 0.90112 0.56168 0.97711 1.01519 0.99136 0.07426 0.21581 0.24100 1.17432 0.81386 0.75077 0.41613 0.82320 0.89145 0.90069 0.11933 -0.11982 -0.06445 1.17440 0.81391 0.76203 0.36075 0.80191 0.89066 0.89517 0.08703 -0.10480 -0.04865 1.17426 0.81415 0.72740 0.74208 0.80391 0.92611 0.93555 0.11310 0.19579 0.20088 1.17436 0.81387 0.75967 0.41629 0.91167 0.87546 0.82658 -0.13868 -0.14960 0.03399 1.17441 0.81404 0.76401 0.52516 0.79774 0.91386 0.87997 0.20964 0.21805 0.17748 1.17436 0.81400 0.75344 0.53554 0.82011 0.91230 0.90149 0.18989 0.21680 0.03554 1.17414 0.81428 0.72201 0.73825 0.93688 0.92508 0.89429 0.22468 0.23351 0.17463 1.17443 0.81398 0.77037 0.54384 0.91226 0.82301 0.84981 0.08143 0.18929 0.20594 1.17434 0.81393 0.75142 0.59511 0.91942 0.88886 0.82167 0.17163 0.17600 0.20842 1.17436 0.81393 0.76869 0.34834 0.93226 0.80962 0.84764 -0.17913 0.03316 0.10569 1.17440 0.81396 0.75821 0.56775 0.92154 0.89061 0.79742 0.07239 0.19539 0.18208 1.17442 0.81416 0.76857 0.49958 0.81232 0.85183 0.92235 0.19230 0.12377 0.17874 1.17437 0.81404 0.75711 0.55415 0.95714 0.86550 0.79879 0.16635 0.11499 0.16276 1.17438 0.81410 0.75635 0.51818 0.92841 0.87613 0.82047 0.00167 0.09170 0.19717 0.50406 0.25353 0.50577 0.26080 0.51651 0.22996 0.51749 0.23858 0.51196 0.25017 0.50999 0.23928 0.50822 0.24912 0.51222 0.25692 0.50597 0.20851 0.50899 0.20809 0.51589 0.24128 0.50655 0.20729 0.51561 0.24109 2.1480 1.9085 -4.0371 4.9553 -116.3086 -116.0098 -116.4447 -22.0850 -1.4077 0.4919 -0.0542 0.2445 -0.1903 -22.0850 -1.4077 0.4919 -23.6054 61.4184 -38.0186 33.1458 32.8480 -82.7185 -35.1276 2.6489 -28.1766 -31.1863 -7354.8668 -1463.4596 -1029.7880 -1171.0727 -161.9012 -732.0783 225.1923 -315.0285 123.9170 -1550.1243 -1379.6819 -423.7455 -4.1844 -14.7689 -297.3536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280393 0.000000 7.239452 6.374556 0.000000 9.708801 7.883895 4.745563 0.000000 1.290923 1.291204 6.169973 8.432454 0.000000 8.790568 7.328193 2.588575 2.466283 7.559215 0.000000 8.935181 7.343945 3.405546 2.873421 7.690170 1.428908 0.000000 8.563017 7.457042 1.491048 3.830284 7.425358 1.520830 2.582016 0.000000 4.815373 4.186703 2.427808 5.986706 3.788867 4.379110 4.843300 3.813487 0.000000 9.194572 7.596002 3.514742 1.365399 7.945805 1.417559 2.441411 2.541888 5.052218 0.000000 9.463922 7.628792 4.668175 2.445225 8.188460 2.431168 1.416982 3.851031 5.814235 2.748184 0.000000 8.905781 7.520867 3.561113 4.389879 7.736062 2.573466 1.516645 3.036215 4.884189 3.851287 2.552321 0.000000 6.131009 5.100890 1.304341 4.656240 4.992925 2.899386 3.477796 2.434803 1.482824 3.648121 4.519478 3.727858 0.000000 3.649402 2.771801 3.693346 6.361598 2.492437 5.167414 5.440262 4.934825 1.415356 5.674715 6.149629 5.549939 2.500995 0.000000 2.382162 2.382527 4.860280 7.744617 1.486137 6.554203 6.813389 6.207908 2.434004 7.060092 7.522013 6.802967 3.789117 1.409927 0.000000 5.019798 5.018706 2.898111 7.140180 4.282395 5.311352 5.867121 4.388444 1.423903 6.064963 6.985748 5.716259 2.534628 2.450794 2.796260 0.000000 9.817386 7.880310 5.181396 1.365599 8.526470 2.782119 2.451905 4.300704 6.291532 2.321094 1.413258 3.847652 4.987416 6.550742 7.934106 7.518654 0.000000 2.775166 3.652083 5.136061 8.677298 2.495300 7.226624 7.589489 6.597573 2.850933 7.830463 8.470516 7.438622 4.333700 2.471457 1.411058 2.450381 8.947230 0.000000 4.187208 4.805868 4.306390 8.395116 3.782856 6.674999 7.162816 5.797101 2.460835 7.380953 8.219028 6.946067 3.825156 2.834737 2.423830 1.409360 8.747804 1.413022 0.000000 9.097697 8.068354 2.083737 3.999841 7.992512 2.164144 3.457207 1.107944 4.362966 2.643801 4.577988 4.076005 3.094164 5.525107 6.746283 4.786433 4.755403 7.048622 6.171108 0.000000 9.178302 8.169997 2.083381 4.563904 8.079047 2.175720 2.797513 1.107260 4.418653 3.368835 4.159022 2.777553 3.160449 5.606083 6.817467 4.802187 4.839532 7.093790 6.189626 1.763906 0.000000 9.328138 7.864980 3.610008 2.087862 8.124543 2.181585 3.441932 2.741389 5.165615 1.097982 3.845780 4.748781 3.857640 5.864062 7.185473 6.044538 3.298596 7.855634 7.338681 2.406952 3.663298 0.000000 9.805993 7.924936 5.485935 3.420581 8.551814 3.435176 2.184212 4.757287 6.455427 3.842855 1.095536 2.769809 5.268257 6.675812 7.990449 7.634428 2.175356 8.978654 8.804943 5.564849 4.920363 4.939982 0.000000 9.144333 7.666991 4.552958 4.889337 7.987929 3.481553 2.173552 4.117821 5.550642 4.612935 2.654526 1.102820 4.528624 6.011387 7.207649 6.446097 4.063015 7.931001 7.577785 5.155841 3.872094 5.598814 2.414435 0.000000 8.011872 6.807725 2.945082 4.919322 6.890503 2.852663 2.182518 2.893706 3.993663 4.200839 3.342459 1.104821 3.023001 4.709077 5.886990 4.739075 4.540900 6.433865 5.920424 3.996532 2.682714 4.967846 3.624585 1.787803 0.000000 9.770752 8.508550 3.870735 4.894804 8.633673 2.952991 2.175840 3.129986 5.540119 4.253903 3.228637 1.107173 4.359968 6.378045 7.601578 6.178541 4.448900 8.095854 7.444555 4.050389 2.506443 5.058648 3.448227 1.783256 1.776649 0.000000 6.260367 4.846786 2.126897 3.865995 5.024308 2.536352 2.935373 2.705056 2.203353 3.098410 3.715707 3.477796 1.109836 2.665660 4.071565 3.496420 4.090648 4.910551 4.663396 3.421235 3.528443 3.502596 4.458288 4.144439 2.993626 4.297308 0.000000 3.966726 2.420468 4.038472 5.790853 2.684863 4.945682 5.085150 5.043154 2.197055 5.315528 5.565840 5.358021 2.738728 1.094742 2.168286 3.456203 5.880375 3.450657 3.929056 5.682925 5.785466 5.615017 6.039602 5.704861 4.668165 6.300787 2.434324 0.000000 6.096403 6.083531 2.557480 7.161388 5.376658 5.136012 5.799501 3.966406 2.164235 5.963897 7.041927 5.594679 2.724220 3.429338 3.890566 1.094620 7.603398 3.450934 2.190417 4.252638 4.233046 5.877792 7.740330 6.434517 4.658392 5.868987 3.816677 4.347866 0.000000 10.403057 8.349604 6.247724 2.091380 9.117942 3.877684 3.450469 5.395368 7.203773 3.299864 2.187622 4.737335 5.968499 7.319971 8.667178 8.482731 1.095914 9.762601 9.664276 5.818128 5.921869 4.171154 2.517835 4.765272 5.473083 5.345744 5.005379 6.546036 8.628750 0.000000 2.429075 3.972942 6.214294 9.724919 2.691112 8.317417 8.656113 7.682617 3.943629 8.903769 9.510245 8.466641 5.426240 3.450050 2.169583 3.453371 9.983798 1.093121 2.199592 8.114856 8.158423 8.911437 9.982755 8.912679 7.446896 9.124184 5.977477 4.332771 4.375171 10.769902 0.000000 4.846091 5.776283 4.971571 9.291589 4.664156 7.464570 7.997632 6.438112 3.451659 8.206589 9.127311 7.698067 4.706563 3.929384 3.418335 2.174247 9.683706 2.172143 1.094650 6.727932 6.725787 8.101827 9.722672 8.361880 6.656116 8.086023 5.629116 5.023689 2.529145 10.632233 2.534877 0.000000 0.6755620 0.1649960 0.1465759 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 51159 LenC2= 8488 LenP2D= 27554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.408179179067 -854.438149450108 -0.029970271041 -843.307545436509 11.130604013600 -854.404691255757 -11.097145819248 -852.659070880364 1.745620375393 -854.736178543255 -2.077107662892 -854.754100888172 -0.017922344916 -854.765238437531 -0.011137549359 -854.770047077685 -0.004808640154 -854.771059802622 -0.001012724937 -854.771116539698 -0.000056737076 -854.771136454057 -0.000019914359 -854.771143917790 -0.000007463733 -854.771150833198 -0.000006915408 -854.771154249585 -0.000003416387 -854.771162818043 -0.000008568458 -854.771162959310 -0.000000141267 -854.771163185163 -0.000000225853 -854.771163267305 -0.000000082141 -854.771163306026 -0.000000038721 -854.771163320700 -0.000000014674 -854.771163321189 -0.000000000489 -854.771163321256 -0.000000000067 -854.771163321262 -0.000000000005 -854.771163321 24 8.516558459853e+02 -4.552110316825e+03 1.565535603295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.45082085e-01 7.50848108e-01 -1.58833388e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.094264369 -0.014776961 -0.011046199 0.062035394 -0.053299816 0.050210145 0.000156566 0.008932754 -0.008144573 0.002869157 0.004083136 0.011900689 0.026088336 0.055329833 -0.031902429 -0.000264566 0.010743417 0.001458962 0.000380028 -0.006278020 -0.000577352 0.006789907 0.009002277 -0.009011952 0.010887737 0.001070021 0.003383089 0.001228446 -0.000305032 0.002629715 0.002760750 -0.002608055 0.002892866 -0.003879133 -0.005607445 -0.012910636 -0.012816570 -0.005555700 0.001186470 0.000867758 -0.008423453 0.007524699 0.003718346 0.008046949 -0.005029710 0.001610427 0.011039555 -0.008087931 0.002957149 0.000348834 0.006689330 -0.013954787 -0.008497579 0.002512544 -0.002242496 0.007281017 -0.005938506 -0.000370347 -0.006893314 -0.000657126 -0.003461520 0.000957661 0.006061234 -0.000271961 0.000114951 -0.000984542 0.001780506 -0.004604221 -0.001208237 0.002083369 -0.002242072 0.002186330 -0.002494304 0.001137983 -0.001242164 0.001250595 0.002138814 -0.003605483 0.005667962 -0.000625726 0.000797911 -0.000671854 0.000304912 -0.000115350 0.002068363 -0.001536422 0.001538406 -0.000232120 0.000206690 -0.000392758 0.001337448 -0.000830160 0.000979688 -0.001614219 0.001345175 -0.001097132 0.094264369 0.016300619 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -854.787304963830 -854.787322362225 -0.000017398395 -854.787322286045 0.000000076180 -854.787322412817 -0.000000126772 -854.787322422506 -0.000000009690 -854.787322434779 -0.000000012273 -854.787322436336 -0.000000001557 -854.787322436383 -0.000000000047 -854.787322436354 0.000000000029 -854.787322436 9 8.507556172191e+02 -4.523913653426e+03 1.552055719277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13276 0.85882 0.99164 0.93095 0.88146 1.21358 1.19003 0.19158 0.40766 0.40554 1.13276 0.85882 0.99170 0.93019 1.16676 1.11196 1.00651 0.34532 0.35355 0.30667 1.15983 0.83025 0.88761 0.76325 0.95616 0.95513 0.97607 0.06732 0.17152 0.25208 1.15981 0.83030 0.89463 0.74470 0.85730 0.93307 1.11904 0.17056 0.01965 0.26628 1.15967 0.83046 0.89514 0.64863 0.95176 0.98444 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1.17440 0.81405 0.75802 0.56468 0.95437 0.83911 0.81427 0.16234 0.13390 0.14343 1.17440 0.81413 0.75618 0.53071 0.92014 0.84831 0.84046 0.00370 0.11490 0.17849 0.50866 0.24688 0.51019 0.25490 0.51636 0.23359 0.51402 0.24830 0.51032 0.25560 0.50821 0.24203 0.50591 0.25391 0.51016 0.26058 0.50531 0.20654 0.50879 0.20478 0.51594 0.24104 0.50624 0.20448 0.51357 0.24418 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.204016 -0.204239 -0.019209 0.004668 0.020918 0.282562 0.352602 -0.617619 0.475853 -0.468629 -0.343511 -0.818036 -0.359488 -0.503740 0.380019 -0.375734 -0.331907 -0.358579 -0.181419 0.244467 0.234909 0.250049 0.237679 0.234074 0.249763 0.240180 0.229259 0.288147 0.286430 0.243014 0.289285 0.242248 0.00000 9.40499772e-01 7.43801557e-01 -1.87211454e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3905 1.8906 -4.7584 5.6508 -116.9626 -116.1379 -117.4157 -21.1878 0.9663 2.0077 -0.1239 0.7008 -0.5770 -21.1878 0.9663 2.0077 -13.1414 52.4089 -56.1832 37.5426 34.7309 -98.9416 -32.6877 9.5725 -28.7360 -34.0864 -7467.6166 -1360.5166 -1180.3545 -1146.9333 -82.7997 -694.2944 267.2886 -268.6828 166.0478 -1536.6722 -1436.1832 -436.5323 37.3856 10.7754 -308.8343 0 -854.7873224 5.049E-9 2.53E-5 -0.0920857,0.5210432,-0.4289574,-15.7526228,0.7183913,1.4926412 C01 [X(C14H13N3O2)] 0.9404998 0.7438016 -1.8721145 @ 0.000038141 0.000000739 0.000003923 -0.000020979 0.000006954 -0.000023064 0.000013056 0.000058866 0.000024374 -0.000013364 0.000000601 -0.000004304 -0.000032219 -0.000040046 0.000010123 0.000004537 -0.000058684 -0.000014959 -0.000008233 0.000041150 0.000021014 -0.000009880 -0.000001408 0.000038563 0.000034152 0.000045023 -0.000032847 0.000012996 0.000012680 -0.000004883 -0.000009757 -0.000000960 0.000000860 0.000007523 -0.000010243 -0.000034301 0.000001354 -0.000047964 0.000009539 -0.000009284 -0.000056444 0.000045741 0.000040289 0.000083300 -0.000058852 -0.000063191 -0.000035990 0.000015376 -0.000003032 -0.000044447 -0.000031847 -0.000039984 -0.000032381 0.000023306 0.000049714 0.000032533 0.000000743 -0.000007549 0.000003228 0.000001286 0.000002974 -0.000006941 -0.000018312 -0.000000654 -0.000013974 0.000016205 0.000001919 0.000008591 -0.000002548 -0.000005642 0.000022489 -0.000009539 0.000008621 -0.000002186 0.000009454 -0.000009777 0.000005402 0.000012466 -0.000002833 0.000012854 -0.000003145 -0.000009495 0.000001134 -0.000013658 0.000006662 0.000011431 0.000008389 0.000003768 -0.000004913 -0.000001063 0.000010794 -0.000001714 0.000006763 0.000009375 0.000011318 0.000005196 242.1686999999999 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000254867 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H13N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17433.inp" -scrdir="/scratch/" chk=000254867-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 000254867 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 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 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 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000249 0.000059 0.105519 0.018957 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.270625e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1266.3150250998 216 508 216 67 67 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280394 0.000000 7.239452 6.374555 0.000000 9.708801 7.883895 4.745563 0.000000 1.290922 1.291205 6.169974 8.432455 0.000000 8.790568 7.328192 2.588575 2.466283 7.559215 0.000000 8.935181 7.343945 3.405546 2.873420 7.690171 1.428907 0.000000 8.563017 7.457041 1.491048 3.830284 7.425359 1.520830 2.582016 0.000000 4.815373 4.186703 2.427808 5.986707 3.788868 4.379110 4.843300 3.813487 0.000000 9.194571 7.596001 3.514742 1.365399 7.945805 1.417559 2.441411 2.541888 5.052218 0.000000 9.463922 7.628791 4.668174 2.445224 8.188460 2.431168 1.416982 3.851030 5.814235 2.748184 0.000000 8.905781 7.520866 3.561112 4.389879 7.736062 2.573465 1.516645 3.036214 4.884189 3.851287 2.552321 0.000000 6.131010 5.100890 1.304341 4.656240 4.992926 2.899386 3.477795 2.434803 1.482825 3.648121 4.519478 3.727857 0.000000 3.649402 2.771801 3.693346 6.361599 2.492437 5.167414 5.440263 4.934825 1.415356 5.674715 6.149629 5.549939 2.500995 0.000000 2.382163 2.382527 4.860280 7.744617 1.486138 6.554202 6.813388 6.207908 2.434004 7.060091 7.522012 6.802966 3.789116 1.409926 0.000000 5.019798 5.018706 2.898111 7.140180 4.282395 5.311352 5.867121 4.388444 1.423902 6.064963 6.985748 5.716259 2.534628 2.450794 2.796259 0.000000 9.817386 7.880309 5.181396 1.365598 8.526471 2.782119 2.451905 4.300703 6.291532 2.321094 1.413258 3.847653 4.987416 6.550743 7.934106 7.518654 0.000000 2.775166 3.652083 5.136061 8.677299 2.495300 7.226624 7.589489 6.597573 2.850933 7.830463 8.470516 7.438622 4.333700 2.471457 1.411058 2.450381 8.947230 0.000000 4.187209 4.805868 4.306390 8.395116 3.782856 6.674999 7.162817 5.797101 2.460835 7.380953 8.219028 6.946067 3.825157 2.834737 2.423829 1.409360 8.747804 1.413022 0.000000 9.097697 8.068353 2.083737 3.999841 7.992513 2.164144 3.457207 1.107944 4.362965 2.643802 4.577988 4.076005 3.094164 5.525106 6.746282 4.786432 4.755403 7.048622 6.171108 0.000000 9.178303 8.169997 2.083382 4.563905 8.079048 2.175721 2.797513 1.107261 4.418654 3.368835 4.159022 2.777553 3.160449 5.606084 6.817467 4.802188 4.839532 7.093791 6.189626 1.763906 0.000000 9.328138 7.864979 3.610008 2.087862 8.124544 2.181586 3.441932 2.741389 5.165615 1.097982 3.845780 4.748780 3.857640 5.864063 7.185472 6.044538 3.298596 7.855634 7.338681 2.406952 3.663298 0.000000 9.805993 7.924936 5.485934 3.420581 8.551814 3.435176 2.184212 4.757287 6.455428 3.842855 1.095536 2.769809 5.268257 6.675812 7.990449 7.634428 2.175357 8.978654 8.804943 5.564849 4.920363 4.939982 0.000000 9.144333 7.666991 4.552957 4.889336 7.987929 3.481552 2.173552 4.117821 5.550641 4.612935 2.654526 1.102820 4.528623 6.011387 7.207648 6.446097 4.063016 7.931000 7.577785 5.155841 3.872094 5.598814 2.414435 0.000000 8.011872 6.807724 2.945082 4.919322 6.890503 2.852662 2.182518 2.893706 3.993663 4.200839 3.342458 1.104820 3.023001 4.709077 5.886990 4.739075 4.540899 6.433865 5.920424 3.996533 2.682714 4.967845 3.624584 1.787802 0.000000 9.770752 8.508550 3.870734 4.894803 8.633673 2.952990 2.175839 3.129985 5.540119 4.253903 3.228636 1.107173 4.359967 6.378045 7.601577 6.178541 4.448900 8.095854 7.444555 4.050389 2.506442 5.058648 3.448226 1.783256 1.776648 0.000000 6.260367 4.846785 2.126897 3.865995 5.024308 2.536352 2.935374 2.705056 2.203353 3.098410 3.715706 3.477796 1.109836 2.665660 4.071564 3.496419 4.090648 4.910551 4.663396 3.421235 3.528444 3.502596 4.458288 4.144439 2.993626 4.297308 0.000000 3.966726 2.420468 4.038472 5.790853 2.684863 4.945681 5.085149 5.043154 2.197055 5.315528 5.565839 5.358021 2.738727 1.094743 2.168286 3.456203 5.880374 3.450657 3.929057 5.682924 5.785466 5.615016 6.039602 5.704860 4.668164 6.300786 2.434324 0.000000 6.096404 6.083531 2.557480 7.161388 5.376658 5.136012 5.799501 3.966406 2.164235 5.963896 7.041927 5.594679 2.724221 3.429338 3.890566 1.094620 7.603398 3.450934 2.190417 4.252637 4.233047 5.877792 7.740330 6.434516 4.658393 5.868987 3.816677 4.347865 0.000000 10.403057 8.349603 6.247723 2.091380 9.117943 3.877684 3.450469 5.395367 7.203773 3.299863 2.187622 4.737335 5.968498 7.319971 8.667177 8.482731 1.095914 9.762601 9.664275 5.818128 5.921870 4.171154 2.517835 4.765272 5.473082 5.345743 5.005379 6.546035 8.628750 0.000000 2.429075 3.972942 6.214294 9.724919 2.691111 8.317417 8.656113 7.682617 3.943629 8.903769 9.510245 8.466641 5.426240 3.450050 2.169583 3.453371 9.983798 1.093121 2.199592 8.114855 8.158423 8.911437 9.982755 8.912679 7.446896 9.124184 5.977477 4.332771 4.375171 10.769902 0.000000 4.846092 5.776283 4.971572 9.291589 4.664156 7.464570 7.997632 6.438112 3.451659 8.206589 9.127311 7.698067 4.706564 3.929383 3.418335 2.174248 9.683706 2.172143 1.094650 6.727932 6.725788 8.101827 9.722672 8.361880 6.656117 8.086023 5.629117 5.023690 2.529145 10.632233 2.534877 0.000000 C14H13N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.1686999999999 AuxInfo=1/0/N:12,19,16,18,11,17,14,13,10,8,7,9,6,15,4,3,5,1,2/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2,16.2,18.1,19.1/rA:32O1O1N2N2NC3C3CC3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s1s2;;s6;s3s6;;s4s6;s7;s7;s3s9;s9;s5s14;s9;s4s11;s15;s16s18;s8;s8;s10;s11;s12;s12;s12;s13;s14;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6755621 0.1649960 0.1465759 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= 9870 NPrTT= 51159 LenC2= 8488 LenP2D= 27554. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.23D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -854.415415802017 -854.451662987168 -0.036247185150 -843.798909018151 10.652753969016 -854.265270196594 -10.466361178443 -852.581015262492 1.684254934103 -854.759809564614 -2.178794302123 -854.759006375022 0.000803189592 -854.705355468172 0.053650906850 -854.783491852107 -0.078136383936 -854.787021210958 -0.003529358851 -854.787286466294 -0.000265255336 -854.787299345639 -0.000012879345 -854.787302904359 -0.000003558720 -854.787327036794 -0.000024132435 -854.787326126157 0.000000910637 -854.787327540185 -0.000001414028 -854.787327509121 0.000000031064 -854.787327715484 -0.000000206363 -854.787327862099 -0.000000146615 -854.787327863676 -0.000000001577 -854.787327863832 -0.000000000156 -854.787327863850 -0.000000000017 -854.787327863857 -0.000000000007 -854.787327864 23 8.507555192615e+02 -4.523913636898e+03 1.552055764672e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.01D-14 1.01D-09 XBig12= 5.66D+02 1.50D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.01D-14 1.01D-09 XBig12= 7.86D+02 1.06D+01. 96 vectors produced by pass 2 Test12= 1.01D-14 1.01D-09 XBig12= 1.36D+00 1.05D-01. 96 vectors produced by pass 3 Test12= 1.01D-14 1.01D-09 XBig12= 1.14D-03 3.86D-03. 79 vectors produced by pass 4 Test12= 1.01D-14 1.01D-09 XBig12= 1.59D-07 5.04D-05. 15 vectors produced by pass 5 Test12= 1.01D-14 1.01D-09 XBig12= 1.52D-11 5.92D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.01D-09 XBig12= 4.73D-15 9.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.429 6.095 193.475 -7.303 1.988 121.220 448.181 21.243 440.962 -22.605 5.685 228.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2158S 2018-02-13T21:16:22.000+01:00 -18.80565 -18.80562 -14.21625 -14.02107 -14.00650 -9.98401 -9.96289 -9.95043 -9.94845 -9.94719 -9.94710 -9.94686 -9.94522 -9.94496 -9.94181 -9.93959 -9.93366 -9.92532 -9.91336 -1.11489 -0.95958 -0.87506 -0.86486 -0.82445 -0.76590 -0.74958 -0.72708 -0.71196 -0.66718 -0.65346 -0.64674 -0.59817 -0.57484 -0.56790 -0.55246 -0.51437 -0.49149 -0.47376 -0.47210 -0.46444 -0.46147 -0.45911 -0.44627 -0.43395 -0.42022 -0.41609 -0.40484 -0.39467 -0.39454 -0.38047 -0.36886 -0.36718 -0.35519 -0.35355 -0.35000 -0.34105 -0.32691 -0.30893 -0.27435 -0.26572 -0.26193 -0.25825 -0.25015 -0.24614 -0.24359 -0.22622 -0.20741 -0.14394 -0.10351 -0.07149 -0.06254 -0.06096 -0.01700 0.04907 0.05758 0.07173 0.07891 0.08511 0.09700 0.10333 0.11302 0.11699 0.12055 0.12176 0.12481 0.13358 0.14001 0.14129 0.14951 0.15487 0.15737 0.16330 0.17470 0.17821 0.18723 0.19609 0.20799 0.21699 0.22126 0.22615 0.23430 0.24893 0.25472 0.26598 0.26830 0.27769 0.28327 0.28837 0.29871 0.30148 0.30547 0.30710 0.31758 0.32792 0.33299 0.34264 0.34705 0.35082 0.35593 0.35907 0.36366 0.36520 0.36972 0.37527 0.38061 0.38537 0.39717 0.39987 0.40555 0.41592 0.42591 0.44745 0.45777 0.46157 0.46520 0.47744 0.48753 0.50109 0.50968 0.52586 0.52789 0.54646 0.55310 0.56385 0.57176 0.57952 0.58639 0.59883 0.62624 0.62903 0.64013 0.64291 0.65137 0.65773 0.66960 0.68166 0.70545 0.71070 0.73042 0.73322 0.76675 0.78427 0.81756 0.83922 0.84941 0.88702 0.89283 0.89623 0.91273 0.93439 0.94434 0.95672 0.96475 0.97866 0.99814 1.00639 1.05181 1.06342 1.07784 1.09317 1.11430 1.12491 1.15353 1.16194 1.19949 1.22684 1.24111 1.26457 1.28744 1.31630 1.35101 1.37044 1.43900 1.47210 1.53510 1.56863 1.73800 22.24434 22.33867 22.50150 22.50795 22.52635 22.57944 22.59431 22.60343 22.62193 22.64035 22.65539 22.67942 22.72475 22.74569 31.33690 31.50685 31.52424 41.44287 41.54788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.204035 -0.204254 -0.019242 0.004737 0.020916 0.282789 0.352445 -0.617893 0.475828 -0.468769 -0.343431 -0.818007 -0.359369 -0.503757 0.380225 -0.375627 -0.331947 -0.358748 -0.181456 0.244530 0.234939 0.250073 0.237699 0.234067 0.249754 0.240163 0.229214 0.288137 0.286395 0.243028 0.289331 0.242267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.204035 -0.204254 -0.019242 0.004737 0.020916 0.282789 0.352445 -0.138424 0.475828 -0.218696 -0.105733 -0.094022 -0.130155 -0.215620 0.380225 -0.089233 -0.088919 -0.069417 0.060811 0.00000 1.01604358e+00 -1.71949269e+00 9.76965768e-01 2.41428618e+02 6.09541103e+00 1.93475090e+02 -7.30315401e+00 1.98831491e+00 1.21220075e+02 -7.5257 -4.8075 -0.0009 -0.0009 -0.0009 1.0587 18.0497 32.4444 39.2788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8460 32.3964 39.2110 54.5278 92.6411 95.4488 101.7611 159.6526 163.4303 184.9733 222.7191 244.8741 278.4837 299.3254 341.2680 375.2871 386.8728 411.8164 424.6250 456.2692 504.7668 524.4172 524.8711 552.4735 621.3169 655.6500 685.8041 691.0143 702.7693 737.2412 759.3468 787.9286 823.4727 828.1825 850.3046 895.8325 898.7905 925.2339 941.5259 949.3098 967.4551 968.4496 984.5991 988.0205 1009.5968 1017.0282 1043.4756 1055.2532 1080.4217 1087.9762 1160.1384 1169.0739 1190.3422 1209.4732 1219.2770 1235.0892 1247.0823 1289.3175 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