Gaussian 09 GINC-KIMIK2069 CBGUSER 000214530 EM64L-G09RevD.01 25-Nov-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 196.18479999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2112.inp" -scrdir="/scratch/" chk=000214530.chk nprocshared=4 mem=3GB #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 000214530 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 5 5 5 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 4 8 9 14 6 7 17 6 6 8 10 9 15 16 11 18 19 12 20 13 21 13 22 23 24 25 26 1.7379 1.7509 1.4505 1.438 1.406 1.4919 1.026 1.3284 1.4847 1.4139 1.3989 1.5307 1.1157 1.1167 1.3925 1.1038 1.1044 1.3952 1.0884 1.3959 1.0879 1.4071 1.0889 1.0901 1.0938 1.0975 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 6 6 7 1 6 6 8 3 3 4 3 3 3 9 9 15 1 1 5 2 2 2 7 7 18 5 5 12 8 8 13 10 10 13 11 11 12 2 2 2 24 24 25 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 7 17 17 6 8 10 10 4 5 5 9 15 16 15 16 16 5 11 11 7 18 19 18 19 19 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 94.5361 113.5631 116.9892 114.9557 112.2908 109.9039 110.4497 129.8321 119.7162 123.1734 120.6882 115.9201 108.7923 111.8272 108.8675 110.1495 110.4862 106.7034 109.1734 128.9528 121.8736 103.7325 109.2723 109.445 111.429 112.8351 109.9119 118.7052 120.7022 120.5914 117.7918 121.1881 121.02 120.9147 119.7683 119.3168 120.9972 119.6951 119.3077 110.734 102.5972 110.6636 110.7405 111.2577 110.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 14 14 14 9 9 9 7 7 17 17 6 6 6 17 17 17 1 1 8 8 10 10 6 6 10 10 6 6 8 8 3 3 3 15 15 15 16 16 16 1 1 5 5 5 5 20 20 8 8 21 21 10 10 22 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 4 8 8 9 9 9 14 14 14 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 5 11 7 18 19 24 25 26 4 5 4 5 9 15 16 9 15 16 3 5 3 4 3 4 1 11 1 11 12 20 12 20 2 18 19 2 18 19 2 18 19 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 23 1.2092 -0.7324 179.4724 178.9406 -62.1209 58.2808 -62.0893 179.7077 61.7656 14.142 -171.4489 149.0934 -36.4975 -175.3436 62.7686 -54.8814 48.5604 -73.3274 169.0225 173.292 -1.363 -173.9642 0.8338 5.5065 -179.6956 0.1159 179.9284 -179.4161 0.3964 -179.8419 -0.2283 -0.413 179.2007 -73.7291 168.8248 44.6135 49.1731 -68.273 167.5157 166.813 49.3669 -74.8444 179.6532 -0.2894 -0.119 179.9383 0.1718 -179.9602 -179.4423 0.4257 -0.1303 179.9627 179.8124 -0.0945 0.1047 -179.988 -179.7639 0.1434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 156 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= 31704 LenC2= 5663 LenP2D= 18687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.92D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00399 0.00574 0.01015 0.01149 0.01446 0.01483 0.01657 0.01843 0.02030 0.02063 0.02081 0.02087 0.02113 0.02132 0.02167 0.02547 0.04389 0.05477 0.05518 0.05865 0.08948 0.10069 0.10500 0.11006 0.11976 0.13515 0.15267 0.15948 0.15997 0.16002 0.16004 0.16006 0.16137 0.16607 0.20201 0.21289 0.21811 0.22012 0.22224 0.22691 0.23716 0.24778 0.25174 0.25602 0.27302 0.28468 0.30295 0.32046 0.32135 0.33271 0.33301 0.33465 0.33992 0.34368 0.34546 0.34768 0.34884 0.34970 0.35020 0.35189 0.38581 0.39287 0.41514 0.42247 0.43287 0.44099 0.44473 0.45732 0.46423 0.48502 0.57309 RFO step: Lambda=-7.46099791D-08. 1 2 0.00103300 0.00000082 0.00000413 0.00000411 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 A44 A45 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 3.46134 3.42160 2.78215 2.76132 2.60739 2.76940 1.92943 2.55835 2.78191 2.69415 2.67867 2.88868 2.09757 2.08659 2.66762 2.09994 2.10100 2.66130 2.07238 2.66655 2.06846 2.68795 2.06930 2.07031 2.09928 2.08110 2.09813 1.61111 1.96575 2.13616 2.09887 2.01711 1.89446 1.94401 2.25280 2.08637 2.09436 2.13243 2.05625 1.90909 1.93957 1.89763 1.91625 1.92918 1.87193 1.91874 2.24523 2.11921 1.86014 1.92595 1.91489 1.92653 1.93143 1.90470 2.08372 2.10726 2.09220 2.06480 2.11446 2.10393 2.10169 2.09263 2.08886 2.11056 2.08473 2.08789 1.94566 1.85787 1.94239 1.91089 1.89869 1.90772 0.01743 -0.01139 3.13438 3.10675 -1.08437 1.01491 -1.05307 -3.13588 1.07016 0.06761 -3.09243 2.93222 -0.22782 -2.72146 1.44313 -0.61329 0.68508 -1.43352 2.79325 3.10421 -0.01973 -3.11190 0.01163 0.02604 -3.13362 0.00288 3.14066 -3.13544 0.00233 3.14097 -0.00455 -0.00454 3.13313 -0.95702 -3.04871 1.12409 1.17561 -0.91608 -3.02647 -3.04588 1.14561 -0.96478 3.13853 -0.00438 0.00154 -3.14137 0.00294 -3.14073 -3.13477 0.00475 -0.00319 3.13957 3.13971 -0.00071 0.00098 3.14140 -3.13854 0.00188 0.00006 0.00008 0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00002 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00040 0.00005 -0.00002 0.00006 -0.00006 0.00001 0.00003 -0.00014 -0.00003 0.00004 0.00002 -0.00001 0.00001 -0.00008 0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00007 -0.00005 -0.00019 -0.00006 -0.00014 0.00006 0.00014 -0.00009 -0.00005 0.00000 0.00003 -0.00002 -0.00002 -0.00006 -0.00007 0.00001 0.00014 0.00002 -0.00011 0.00003 0.00008 -0.00011 -0.00008 0.00001 0.00002 0.00016 0.00001 -0.00001 -0.00006 0.00006 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00007 0.00000 0.00003 0.00000 0.00003 0.00040 -0.00035 -0.00014 -0.00011 -0.00020 -0.00024 -0.00032 -0.00032 -0.00032 -0.00036 -0.00018 -0.00177 -0.00158 -0.00063 -0.00059 -0.00053 0.00068 0.00072 0.00079 -0.00019 -0.00036 -0.00007 0.00010 -0.00019 -0.00001 0.00022 0.00003 0.00032 0.00013 0.00002 -0.00016 -0.00010 -0.00028 -0.00010 0.00005 -0.00007 -0.00018 -0.00003 -0.00015 -0.00007 0.00008 -0.00005 -0.00026 -0.00020 -0.00004 0.00002 -0.00002 -0.00004 0.00016 0.00014 -0.00009 0.00002 -0.00015 -0.00004 0.00012 0.00001 0.00014 0.00003 0.00015 0.00012 0.00012 0.00002 -0.00014 0.00001 -0.00003 0.00001 0.00008 -0.00011 0.00003 0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00005 0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 0.00009 0.00012 0.00026 0.00008 -0.00007 0.00005 0.00000 -0.00004 -0.00001 -0.00004 0.00003 -0.00002 0.00016 0.00007 -0.00017 0.00003 -0.00007 -0.00002 -0.00008 0.00010 -0.00009 -0.00001 -0.00002 0.00000 0.00000 0.00011 -0.00001 0.00003 -0.00002 -0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00005 -0.00002 0.00003 -0.00007 0.00028 -0.00044 -0.00012 -0.00026 -0.00032 -0.00019 -0.00074 -0.00071 -0.00065 -0.00030 -0.00098 0.00169 0.00101 0.00172 0.00184 0.00178 -0.00022 -0.00009 -0.00015 -0.00071 -0.00005 0.00038 -0.00028 0.00055 -0.00012 0.00048 0.00019 0.00033 0.00004 -0.00027 -0.00006 -0.00009 0.00012 0.00061 0.00068 0.00053 0.00069 0.00076 0.00061 0.00052 0.00059 0.00044 -0.00033 -0.00022 0.00002 0.00013 0.00009 0.00008 -0.00012 -0.00014 -0.00002 0.00002 -0.00013 -0.00009 -0.00003 -0.00008 -0.00002 -0.00006 0.00022 0.00052 0.00017 0.00001 -0.00008 -0.00005 -0.00003 0.00004 -0.00006 -0.00013 0.00007 0.00002 0.00001 0.00003 -0.00012 -0.00002 -0.00007 -0.00002 -0.00002 0.00006 -0.00003 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 -0.00006 0.00004 -0.00005 0.00023 -0.00004 -0.00001 0.00019 -0.00010 -0.00009 -0.00001 -0.00001 0.00001 -0.00005 0.00010 -0.00001 -0.00016 0.00017 -0.00005 -0.00013 -0.00005 0.00018 -0.00021 -0.00008 -0.00001 0.00002 0.00016 0.00012 -0.00002 -0.00003 0.00005 -0.00009 0.00007 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00008 0.00005 0.00001 0.00003 -0.00004 0.00068 -0.00079 -0.00027 -0.00037 -0.00052 -0.00043 -0.00106 -0.00103 -0.00097 -0.00067 -0.00117 -0.00008 -0.00057 0.00108 0.00124 0.00125 0.00047 0.00063 0.00064 -0.00089 -0.00042 0.00031 -0.00018 0.00036 -0.00013 0.00069 0.00022 0.00065 0.00017 -0.00025 -0.00022 -0.00019 -0.00016 0.00051 0.00073 0.00046 0.00051 0.00072 0.00046 0.00044 0.00066 0.00040 -0.00059 -0.00042 -0.00002 0.00015 0.00007 0.00004 0.00004 0.00000 -0.00011 0.00004 -0.00028 -0.00013 0.00008 -0.00007 0.00012 -0.00003 3.46155 3.42212 2.78232 2.76133 2.60731 2.76935 1.92941 2.55839 2.78185 2.69401 2.67874 2.88870 2.09757 2.08662 2.66750 2.09992 2.10093 2.66128 2.07236 2.66661 2.06843 2.68792 2.06930 2.07031 2.09924 2.08109 2.09810 1.61105 1.96579 2.13610 2.09910 2.01707 1.89445 1.94420 2.25270 2.08628 2.09436 2.13242 2.05626 1.90904 1.93967 1.89763 1.91610 1.92935 1.87188 1.91860 2.24518 2.11939 1.85993 1.92587 1.91489 1.92655 1.93159 1.90483 2.08371 2.10723 2.09225 2.06471 2.11452 2.10395 2.10173 2.09264 2.08882 2.11054 2.08473 2.08791 1.94569 1.85779 1.94244 1.91090 1.89872 1.90768 0.01811 -0.01218 3.13411 3.10638 -1.08489 1.01448 -1.05413 -3.13691 1.06920 0.06694 -3.09360 2.93215 -0.22839 -2.72038 1.44438 -0.61204 0.68554 -1.43288 2.79389 3.10331 -0.02015 -3.11159 0.01145 0.02640 -3.13375 0.00358 3.14087 -3.13480 0.00250 3.14072 -0.00476 -0.00473 3.13297 -0.95651 -3.04799 1.12455 1.17612 -0.91536 -3.02601 -3.04544 1.14627 -0.96438 3.13794 -0.00480 0.00152 -3.14122 0.00301 -3.14070 -3.13473 0.00475 -0.00330 3.13961 3.13943 -0.00084 0.00107 3.14134 -3.13842 0.00185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000015 0.004409 0.001033 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.568573e-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 3 4 5 5 5 7 7 7 8 9 9 10 10 11 11 12 12 13 14 14 14 4 8 9 14 6 7 17 6 6 8 10 9 15 16 11 18 19 12 20 13 21 13 22 23 24 25 26 1.8317 1.8106 1.4723 1.4612 1.3798 1.4655 1.021 1.3538 1.4721 1.4257 1.4175 1.5286 1.11 1.1042 1.4116 1.1112 1.1118 1.4083 1.0967 1.4111 1.0946 1.4224 1.095 1.0956 1.1109 1.1013 1.1103 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 6 6 7 1 6 6 8 3 3 4 3 3 3 9 9 15 1 1 5 2 2 2 7 7 18 5 5 12 8 8 13 10 10 13 11 11 12 2 2 2 24 24 25 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 8 14 7 17 17 6 8 10 10 4 5 5 9 15 16 15 16 16 5 11 11 7 18 19 18 19 19 12 20 20 13 21 21 13 22 22 12 23 23 24 25 26 25 26 26 92.31 112.6294 122.3927 120.2561 115.5719 108.5445 111.3837 129.0758 119.5401 119.9982 122.1792 117.8146 109.3827 111.1291 108.7263 109.7933 110.5339 107.2538 109.9354 128.6421 121.4221 106.5781 110.349 109.7153 110.3821 110.663 109.1315 119.3884 120.737 119.8742 118.3043 121.1494 120.5462 120.4181 119.8991 119.6826 120.9263 119.4461 119.6275 111.4783 106.4482 111.2906 109.4859 108.7869 109.3042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 14 14 14 9 9 9 7 7 17 17 6 6 6 17 17 17 1 1 8 8 10 10 6 6 10 10 6 6 8 8 3 3 3 15 15 15 16 16 16 1 1 5 5 5 5 20 20 8 8 21 21 10 10 22 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 4 8 8 9 9 9 14 14 14 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 5 11 7 18 19 24 25 26 4 5 4 5 9 15 16 9 15 16 3 5 3 4 3 4 1 11 1 11 12 20 12 20 2 18 19 2 18 19 2 18 19 13 21 13 21 13 22 13 22 12 23 12 23 11 23 11 0.9989 -0.6524 179.5867 178.0034 -62.13 58.1501 -60.3366 -179.6725 61.3159 3.8737 -177.1832 168.0039 -13.053 -155.9282 82.6855 -35.1388 39.2519 -82.1345 160.0413 177.8581 -1.1305 -178.2985 0.6666 1.4918 -179.5431 0.1652 179.9464 -179.6476 0.1335 179.9642 -0.2606 -0.2602 179.5149 -54.8332 -174.6784 64.4054 67.3574 -52.4878 -173.404 -174.5163 65.6385 -55.2777 179.8246 -0.2509 0.088 -179.9874 0.1683 -179.9506 -179.6088 0.2722 -0.1829 179.8841 179.8921 -0.0409 0.0564 179.9892 -179.8249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.18479999999994 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.570600 0.000000 3.886979 2.900698 0.000000 1.737944 4.945766 2.405355 0.000000 2.586625 5.192893 2.512351 2.386025 0.000000 2.521340 4.197019 1.406044 1.328428 1.484650 0.000000 4.557442 2.345476 1.491883 2.834230 3.850251 2.471153 0.000000 1.750871 6.448241 3.697646 2.562677 1.413871 2.381178 4.844044 0.000000 6.025657 1.450541 2.457644 4.323655 4.967472 3.764223 1.530692 6.128369 0.000000 3.927369 5.366990 3.103175 3.730739 1.398917 2.611863 4.575639 2.432467 5.376364 0.000000 2.840758 7.619018 4.936101 3.945158 2.452983 3.706858 6.176564 1.392450 7.392189 2.842796 0.000000 4.502322 6.713070 4.486443 4.769838 2.403843 3.835131 5.953184 2.769918 6.767490 1.395208 2.439586 0.000000 4.077569 7.715836 5.236209 4.854018 2.790103 4.257800 6.629905 2.387469 7.650800 2.437992 1.395899 1.407109 0.000000 7.969600 1.437962 4.193745 6.349992 6.434583 5.543435 3.684222 7.750807 2.416497 6.411415 8.860798 7.702078 8.822205 0.000000 4.622820 2.501492 2.169835 2.959114 4.173829 2.816184 1.115681 5.047007 2.182731 4.970446 6.379206 6.304852 6.903469 3.888560 0.000000 4.337123 3.329252 2.133096 2.643345 4.165477 2.714519 1.116660 4.937147 2.187778 5.085724 6.308503 6.412448 6.929069 4.557987 1.791039 0.000000 4.560106 2.547849 1.025993 3.234177 2.707114 2.060808 2.107026 4.051253 2.610890 2.857166 5.138084 4.235804 5.192685 3.728795 2.584710 3.002418 0.000000 6.681860 2.092659 3.424565 4.947864 5.926165 4.619801 2.189935 6.997735 1.103757 6.435788 8.308862 7.829692 8.658490 2.692417 2.594285 2.480840 3.682383 0.000000 6.298495 2.095312 2.633832 4.683534 5.012347 3.977205 2.207890 6.230166 1.104388 5.256333 7.419408 6.607539 7.564977 2.665533 3.115645 2.663910 2.738922 1.807833 0.000000 4.749089 4.685387 2.881077 4.196648 2.167118 2.912783 4.322090 3.425403 4.835364 1.088409 3.931159 2.162606 3.425920 5.579210 4.789909 4.985893 2.344134 5.931920 4.629956 0.000000 3.086805 8.574238 5.854637 4.523975 3.441794 4.545546 7.000656 2.165994 8.292472 3.930738 1.087944 3.429598 2.167348 9.854211 7.147660 7.028301 6.136316 9.158345 8.355091 5.019093 0.000000 5.590085 7.135738 5.198802 5.779592 3.393977 4.750336 6.675197 3.858704 7.314803 2.154312 3.417116 1.088945 2.160155 7.972593 7.055482 7.218075 4.787082 8.405712 7.072888 2.489792 4.318357 0.000000 4.985378 8.738819 6.313228 5.902694 3.880057 5.347090 7.716503 3.380868 8.712895 3.416813 2.155127 2.161029 1.090128 9.803796 7.980727 8.014894 6.227938 9.731449 8.596656 4.314815 2.496632 2.473917 0.000000 8.206572 2.092307 4.325630 6.633343 6.481833 5.714426 4.053102 7.847883 2.706519 6.310170 8.893599 7.555983 8.748146 1.093783 4.507480 4.857644 3.827281 3.108143 2.486388 5.394348 9.919703 7.736685 9.697557 0.000000 8.351917 1.990124 4.688015 6.810275 6.701427 5.946537 4.330667 8.020861 3.295156 6.560110 9.054017 7.774528 8.928011 1.097489 4.338997 5.312841 4.049963 3.639517 3.626870 5.699303 10.057747 7.965831 9.865681 1.803071 0.000000 8.541663 2.091579 4.871129 6.855864 7.244321 6.209836 4.062923 8.506417 2.703044 7.350899 9.685388 8.675755 9.744102 1.093962 4.192666 4.776243 4.573399 2.512101 3.058988 6.569954 10.644324 8.999246 10.751614 1.805760 1.801073 0.000000 1.1726160 0.3043773 0.2460052 -9.94746 -9.93799 -9.93474 -9.92889 -9.92189 -9.91701 -9.91638 -9.91357 -9.90981 -7.71902 -5.74232 -5.73628 -5.72848 -0.94970 -0.89745 -0.83448 -0.78994 -0.71633 -0.69878 -0.68848 -0.65159 -0.61314 -0.57533 -0.55682 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1.41281 1.45440 1.54718 1.71938 5.08582 5.13103 5.19777 7.42919 22.28847 22.49370 22.51724 22.53750 22.56810 22.60375 22.61707 22.68243 22.68857 22.79509 31.49425 31.55933 41.51820 191.69125 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|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 -88.11622 -18.76644 -14.01564 -14.00155 -9.96991 -9.94746 -9.93799 -9.93474 -9.92889 -9.92189 -9.91701 -9.91638 -9.91357 -9.90981 -7.71902 -5.74232 -5.73628 -5.72848 -0.94970 -0.89745 -0.83448 -0.78994 -0.71633 -0.69878 -0.68848 -0.65159 -0.61314 -0.57533 -0.55682 -0.54184 -0.51952 -0.48364 -0.45226 -0.44465 -0.42857 -0.42258 -0.41608 -0.40330 -0.39889 -0.39210 -0.37863 -0.35667 -0.34948 -0.34145 -0.32907 -0.31704 -0.31235 -0.30008 -0.27576 -0.27105 -0.23197 -0.22917 -0.22464 -0.21260 -0.17519 -0.06209 -0.03684 -0.01387 0.01679 0.04304 0.05969 0.07849 0.09249 0.10389 0.11099 0.11782 0.11933 0.12989 0.13917 0.14205 0.15229 0.16276 0.16509 0.17917 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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 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|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 0.74110 1.22726 0.97873 1.00629 1.10543 0.82664 1.78864 1.79689 1.80972 0.21213 0.21047 0.20880 0.58117 0.68909 0.84837 0.25312 0.41999 0.86942 1.13235 0.85944 0.94225 0.89622 1.14213 1.13213 1.15654 0.33705 0.29432 0.38629 1.15926 0.83101 0.82954 0.76521 0.92357 0.96541 1.18670 0.08181 0.15680 0.45951 1.15996 0.83009 0.88809 0.90834 0.88576 1.03484 0.94121 0.19185 0.23714 0.36584 1.17429 0.81382 0.75024 0.44185 0.88623 0.92685 0.82148 -0.12871 -0.20228 0.20366 1.17437 0.81401 0.77395 0.25731 0.87702 0.87331 0.81338 -0.00274 0.05154 0.19795 1.17432 0.81422 0.73368 0.63676 0.79836 0.88003 0.95206 0.02273 0.11886 0.21344 1.17430 0.81381 0.74138 0.69628 0.95893 0.86907 0.81204 0.01232 0.01094 0.28241 1.17441 0.81414 0.74748 0.61380 0.92790 0.83930 0.82615 0.14068 0.11131 0.10847 1.17435 0.81402 0.75298 0.52453 0.94239 0.92178 0.76614 0.16089 0.06537 0.23860 1.17432 0.81410 0.75063 0.51917 0.93086 0.92758 0.78058 0.09777 0.03768 0.22266 1.17437 0.81414 0.75447 0.50776 0.91123 0.94281 0.77047 -0.04184 0.16298 0.24535 1.17440 0.81415 0.75796 0.50741 0.93979 0.91817 0.75702 0.12104 -0.00337 0.23796 1.17433 0.81433 0.75288 0.64458 0.80845 0.87507 0.96975 0.10349 0.14745 0.20508 0.50600 0.25649 0.50479 0.26484 0.49481 0.20552 0.51723 0.28356 0.51508 0.27560 0.51895 0.24794 0.51715 0.23417 0.51842 0.24989 0.51780 0.24810 0.51923 0.27651 0.51560 0.25060 0.51875 0.27391 -1.6788 -3.3164 0.6745 3.7778 -65.0909 -89.3252 -94.6070 0.4206 -4.2267 -0.0293 17.9168 -6.3175 -11.5993 0.4206 -4.2267 -0.0293 -44.8165 -70.0400 -8.7995 -6.5580 -28.0887 8.8725 -11.4896 -10.3079 -0.6215 -2.6946 -3653.9256 -1193.0315 -156.6593 -45.3396 -48.1612 -122.6183 3.6538 12.6721 6.7312 -839.0079 -795.1541 -233.9413 8.2288 9.1516 -21.6399 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 0 196.18479999999994 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.669498 0.000000 3.935446 2.754025 0.000000 1.831660 4.984720 2.367373 0.000000 2.659183 5.030056 2.496881 2.420721 0.000000 2.600986 4.130212 1.379770 1.353821 1.472124 0.000000 4.657708 2.405921 1.465501 2.843650 3.854822 2.493585 0.000000 1.810631 6.364489 3.696037 2.626920 1.425681 2.393783 4.881558 0.000000 6.039642 1.472251 2.443628 4.260919 4.904401 3.722821 1.528623 6.081242 0.000000 4.016760 5.075209 3.101334 3.776770 1.417494 2.609055 4.565400 2.456540 5.305314 0.000000 2.909172 7.495850 4.945876 4.031313 2.474620 3.730144 6.221363 1.411643 7.345300 2.860640 0.000000 4.605806 6.419649 4.499068 4.845635 2.439638 3.851879 5.961138 2.811530 6.701724 1.408299 2.465243 0.000000 4.167769 7.504153 5.252956 4.943352 2.824091 4.282879 6.662040 2.423394 7.596817 2.456618 1.411076 1.422403 0.000000 8.028228 1.461230 4.108067 6.358466 6.272036 5.475758 3.744222 7.641646 2.440946 6.131744 8.704329 7.397291 8.583036 0.000000 4.947914 2.711224 2.133660 3.181514 4.312924 2.984481 1.109985 5.267969 2.172070 5.038894 6.602116 6.406063 7.074544 4.079187 0.000000 4.300402 3.379629 2.099028 2.507608 4.095587 2.647191 1.104176 4.877491 2.177148 5.038251 6.268215 6.381128 6.899084 4.591938 1.782784 0.000000 4.681078 2.337087 1.021013 3.284193 2.713345 2.089471 2.117048 4.086924 2.587632 2.821382 5.165910 4.213142 5.199616 3.597598 2.641664 2.977097 0.000000 6.756809 2.130770 3.410794 4.935483 5.893513 4.614553 2.180540 6.999348 1.111238 6.375422 8.310334 7.778539 8.636962 2.729760 2.470214 2.563052 3.631977 0.000000 6.136465 2.123205 2.746984 4.463834 4.967134 3.900352 2.184539 6.117290 1.111801 5.314632 7.328871 6.658648 7.547800 2.688982 3.099501 2.500797 2.892124 1.811291 0.000000 4.846008 4.302508 2.887227 4.234177 2.191106 2.912837 4.293814 3.457230 4.763079 1.096655 3.957232 2.173592 3.449021 5.232220 4.783214 4.950042 2.274688 5.849131 4.784911 0.000000 3.144952 8.496947 5.873959 4.624151 3.470072 4.581744 7.065272 2.188465 8.258616 3.955210 1.094582 3.458223 2.181563 9.733109 7.411863 6.999705 6.181101 9.182751 8.235770 5.051781 0.000000 5.699549 6.778674 5.214601 5.854737 3.434036 4.767833 6.672013 3.906484 7.242828 2.172513 3.450900 1.095027 2.182869 7.601605 7.116427 7.191969 4.748985 8.335097 7.174924 2.500388 4.354746 0.000000 5.071654 8.518567 6.336760 5.997759 3.919607 5.377517 7.753455 3.418411 8.661565 3.444046 2.170567 2.182714 1.095563 9.548933 8.156569 7.991155 6.238592 9.711728 8.587964 4.346290 2.505990 2.506258 0.000000 8.141621 2.134944 4.329890 6.539402 6.346719 5.633136 4.101359 7.699680 2.729723 6.152252 8.714090 7.365928 8.553781 1.110891 4.679742 4.805999 3.844400 3.130175 2.501524 5.257157 9.739918 7.535698 9.493168 0.000000 8.537323 2.063803 4.614676 6.945601 6.560173 5.942133 4.469261 7.969802 3.362456 6.217273 8.928805 7.388941 8.659702 1.101273 4.677261 5.424421 3.912252 3.711098 3.676960 5.225828 9.989722 7.457918 9.568772 1.806396 0.000000 8.658241 2.132156 4.804188 6.906784 7.125263 6.181013 4.124880 8.452173 2.734289 7.111992 9.588012 8.415129 9.557275 1.110283 4.319470 4.866584 4.446695 2.552457 3.084306 6.258005 10.589003 8.665779 10.548757 1.805891 1.803873 0.000000 1.0934793 0.3144020 0.2466918 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= 167 167 167 167 167 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 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= 31704 LenC2= 5674 LenP2D= 18698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.47D-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= 166 166 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.924222627799 -969.962399951634 -0.038177323835 -970.152634106589 -0.190234154955 -970.149464808601 0.003169297988 -970.173701184933 -0.024236376332 -970.180715144938 -0.007013960005 -970.180969666021 -0.000254521083 -970.180995763916 -0.000026097895 -970.181001691139 -0.000005927223 -970.181094216853 -0.000092525714 -970.181094277278 -0.000000060425 -970.181094369737 -0.000000092459 -970.181094588735 -0.000000218998 -970.181094595845 -0.000000007110 -970.181094596582 -0.000000000737 -970.181094596665 -0.000000000082 -970.181094596675 -0.000000000011 -970.181094596687 -0.000000000011 -970.181094597 18 9.668914593182e+02 -4.154644088997e+03 1.279806381687e+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= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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. -6.60494571e-01 -1.30476488e+00 2.65354981e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024973197 0.038106532 -0.004683031 0.009685928 -0.000759968 -0.007725766 0.000211421 0.016866849 -0.013059911 -0.028653983 0.008781193 0.001240921 -0.015201279 0.009786156 0.000055927 0.000872552 -0.031247223 0.008400548 0.002581105 0.005819043 0.015199839 -0.002806159 -0.008841013 -0.000074402 0.005461560 0.006126317 -0.009182017 -0.005564799 -0.005267016 0.000711402 0.009870635 0.002511393 -0.000626394 -0.000330971 -0.011746029 0.000814350 0.009747077 -0.004539716 -0.000370354 0.005616076 -0.004152765 -0.012404888 -0.001034292 -0.002460560 0.003960092 0.001639371 -0.007346940 -0.003568101 -0.000450451 -0.001210827 0.001425084 -0.002536113 0.004864919 0.002414411 0.002674885 0.002141218 0.005734989 -0.003715297 -0.003438685 0.000875574 0.004119471 0.002073194 -0.000472185 0.000274200 -0.004299219 0.000336951 0.003442366 -0.001332742 -0.000131050 -0.003244617 -0.006951197 0.008600309 -0.007129501 -0.005877269 0.000473547 -0.010502380 0.002394355 0.002054153 0.038106532 0.009272407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.193624437989 -970.193657286281 -0.000032848292 -970.193655177500 0.000002108781 -970.193657701667 -0.000002524167 -970.193657760695 -0.000000059028 -970.193657787098 -0.000000026403 -970.193657789352 -0.000000002254 -970.193657789443 -0.000000000090 -970.193657789447 -0.000000000004 -970.193657789 9 9.663033965396e+02 -4.140296712033e+03 1.273051214467e+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= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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 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 -88.111357 -18.774973 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0.468675 0.477758 0.489795 0.506376 0.516925 0.530866 0.545714 0.565215 0.598128 0.605326 0.612570 0.618999 0.659458 0.668540 0.696375 0.710334 0.716777 0.733432 0.766890 0.805586 0.818863 0.845196 0.873960 0.887609 0.898925 0.916881 0.925340 0.950502 0.965653 0.987773 1.000129 1.006463 1.048642 1.061044 1.080551 1.119784 1.142146 1.151796 1.158786 1.172374 1.196913 1.232142 1.270667 1.274525 1.395381 1.448719 1.529952 1.690437 5.093304 5.132261 5.186591 7.421101 22.280524 22.478060 22.512474 22.528514 22.562344 22.600428 22.612648 22.671791 22.685789 22.777739 31.487355 31.562071 41.501218 191.673859 121.096098 29.118817 22.045985 22.047930 15.955176 15.959074 15.959012 15.953127 15.957835 15.952682 15.955115 15.955359 15.956481 15.956129 18.394099 17.455250 17.460795 17.474437 2.470764 1.845533 1.863235 1.618516 1.725154 1.767705 1.644274 2.055793 1.665408 1.602476 1.543733 1.590218 1.601775 1.287263 1.216198 1.510179 1.383569 1.386455 1.409394 1.182351 1.429391 1.325357 1.266562 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 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 H 1S|2S|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 0.74113 1.22721 0.97945 1.00607 1.10715 0.85195 1.78822 1.79483 1.80995 0.21242 0.21116 0.20918 0.56971 0.65690 0.84559 0.31488 0.43788 0.89656 1.13238 0.85943 0.94263 0.90877 1.15556 1.04278 1.21305 0.37131 0.24486 0.42954 1.15906 0.83126 0.81456 0.72105 0.93939 0.98638 1.20513 0.08839 0.18235 0.46468 1.16015 0.82993 0.89972 0.92938 0.82440 1.00891 0.95483 0.21900 0.23811 0.37304 1.17430 0.81386 0.75103 0.43394 0.88638 0.91773 0.82094 -0.14827 -0.22285 0.21154 1.17438 0.81402 0.77577 0.23456 0.87507 0.87699 0.80890 0.01195 0.03430 0.19891 1.17428 0.81425 0.73355 0.62731 0.80293 0.88956 0.95774 0.03104 0.11312 0.20533 1.17440 0.81384 0.73833 0.72891 0.94484 0.84511 0.79769 0.02425 0.01782 0.27762 1.17444 0.81418 0.74583 0.61279 0.93121 0.77529 0.87332 0.13306 0.06325 0.15156 1.17438 0.81405 0.75196 0.53994 0.93606 0.91095 0.76464 0.15779 0.05152 0.24557 1.17436 0.81413 0.75131 0.53410 0.92690 0.91605 0.77571 0.11021 0.02459 0.22981 1.17440 0.81417 0.75394 0.52162 0.90364 0.93668 0.76740 -0.03400 0.15735 0.24812 1.17443 0.81418 0.75784 0.51903 0.93314 0.91052 0.75364 0.11015 0.00905 0.24180 1.17437 0.81436 0.74906 0.65820 0.81223 0.87081 0.94524 0.11542 0.15509 0.19590 0.51123 0.25731 0.50674 0.24666 0.48884 0.18332 0.51350 0.28852 0.51250 0.28158 0.51585 0.26211 0.51412 0.24190 0.51541 0.25591 0.51518 0.25413 0.51213 0.28282 0.51378 0.25167 0.51230 0.28009 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 S O N N C C C C C C C C C C H H H H H H H H H H H H 0.339782 -0.300319 -0.392248 -0.437479 0.361391 0.195150 -0.349110 -0.362802 -0.274928 -0.346847 -0.257193 -0.243325 -0.223786 -0.490681 0.231457 0.246602 0.327841 0.197974 0.205919 0.222041 0.243980 0.228682 0.230686 0.205050 0.234548 0.207615 0.00000 -9.07348621e-01 -1.40080356e+00 2.42727435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3062 -3.5605 0.6170 4.2868 -64.2230 -90.0048 -94.6832 -0.7077 -3.6750 0.0053 18.7473 -7.0345 -11.7128 -0.7077 -3.6750 0.0053 -51.9973 -79.1987 -22.5953 -11.6868 -30.7538 11.8451 -13.2877 -11.3760 -11.1228 2.6888 -3525.6955 -1294.7089 -149.5581 -60.4881 -66.6631 -131.7659 -42.3660 -33.5713 -58.6293 -822.0472 -778.3334 -254.6871 -15.8958 -7.0179 -32.5624 0 -970.1936578 8.362E-9 3.264E-5 13.9381558,-5.229956,-8.7081997,-0.5261787,-2.7322633,0.0039247 C01 [X(C10H12N2O1S1)] -0.9073486 -1.4008036 0.2427274 @ 0.000043413 0.000091338 0.000048982 0.000010654 -0.000043384 -0.000018914 0.000033596 -0.000027794 -0.000001538 -0.000053478 0.000001485 -0.000028088 0.000026182 0.000080330 0.000026328 -0.000045440 -0.000011898 -0.000023496 0.000031195 -0.000023578 -0.000015140 0.000015862 -0.000171464 -0.000043254 -0.000012880 0.000040037 0.000071489 -0.000002942 -0.000034213 0.000002777 -0.000015363 0.000073183 -0.000001524 0.000002909 0.000020716 0.000000467 -0.000009265 -0.000030839 -0.000008903 -0.000013364 0.000003661 0.000025366 -0.000008432 0.000010851 0.000005779 0.000005124 0.000017203 0.000005253 -0.000020470 0.000012489 0.000002465 0.000007168 -0.000008429 -0.000015142 -0.000006750 -0.000002143 -0.000016999 0.000003859 0.000006454 0.000001825 -0.000006837 -0.000005504 -0.000000593 0.000003177 0.000002017 -0.000000784 -0.000003219 0.000002191 -0.000000650 0.000002943 -0.000003176 -0.000015668 0.000002284 0.000011297 -0.000002666 0.000010073 -0.000010829 0.000002628 196.18479999999994 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000214530 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.18479999999994 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32708.inp" -scrdir="/scratch/" chk=000214530-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 000214530 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 32 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000200 0.000058 0.091841 0.033269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 930.7484329887 172 396 172 55 55 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 0 196.18479999999994 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.669497 0.000000 3.935445 2.754025 0.000000 1.831660 4.984720 2.367373 0.000000 2.659183 5.030056 2.496881 2.420721 0.000000 2.600985 4.130212 1.379770 1.353821 1.472124 0.000000 4.657708 2.405921 1.465501 2.843650 3.854822 2.493585 0.000000 1.810631 6.364489 3.696037 2.626920 1.425681 2.393783 4.881558 0.000000 6.039641 1.472251 2.443627 4.260919 4.904400 3.722821 1.528622 6.081242 0.000000 4.016760 5.075208 3.101334 3.776770 1.417494 2.609055 4.565400 2.456540 5.305313 0.000000 2.909172 7.495851 4.945877 4.031313 2.474620 3.730144 6.221363 1.411643 7.345300 2.860641 0.000000 4.605807 6.419649 4.499069 4.845635 2.439638 3.851879 5.961138 2.811531 6.701724 1.408300 2.465244 0.000000 4.167769 7.504154 5.252956 4.943352 2.824091 4.282879 6.662040 2.423394 7.596817 2.456619 1.411077 1.422403 0.000000 8.028227 1.461229 4.108066 6.358466 6.272035 5.475758 3.744221 7.641646 2.440946 6.131743 8.704329 7.397291 8.583036 0.000000 4.947914 2.711223 2.133659 3.181514 4.312924 2.984482 1.109984 5.267970 2.172069 5.038894 6.602117 6.406064 7.074544 4.079186 0.000000 4.300402 3.379629 2.099028 2.507608 4.095587 2.647192 1.104177 4.877492 2.177148 5.038251 6.268215 6.381128 6.899084 4.591938 1.782785 0.000000 4.681078 2.337087 1.021013 3.284193 2.713345 2.089471 2.117048 4.086925 2.587631 2.821381 5.165910 4.213142 5.199616 3.597598 2.641664 2.977097 0.000000 6.756809 2.130770 3.410794 4.935483 5.893513 4.614553 2.180540 6.999349 1.111238 6.375422 8.310334 7.778539 8.636963 2.729760 2.470214 2.563052 3.631977 0.000000 6.136465 2.123204 2.746984 4.463834 4.967134 3.900352 2.184539 6.117290 1.111801 5.314632 7.328871 6.658648 7.547800 2.688981 3.099501 2.500798 2.892123 1.811291 0.000000 4.846008 4.302509 2.887228 4.234178 2.191106 2.912837 4.293814 3.457231 4.763079 1.096655 3.957233 2.173591 3.449020 5.232221 4.783214 4.950042 2.274689 5.849132 4.784912 0.000000 3.144952 8.496948 5.873959 4.624151 3.470073 4.581744 7.065272 2.188465 8.258615 3.955211 1.094582 3.458224 2.181563 9.733109 7.411863 6.999705 6.181102 9.182752 8.235770 5.051781 0.000000 5.699549 6.778674 5.214602 5.854737 3.434036 4.767833 6.672013 3.906484 7.242828 2.172513 3.450901 1.095027 2.182870 7.601605 7.116428 7.191970 4.748985 8.335097 7.174924 2.500387 4.354747 0.000000 5.071654 8.518567 6.336760 5.997759 3.919607 5.377517 7.753455 3.418411 8.661564 3.444046 2.170567 2.182714 1.095563 9.548933 8.156569 7.991155 6.238592 9.711728 8.587964 4.346290 2.505990 2.506258 0.000000 8.141621 2.134944 4.329890 6.539403 6.346719 5.633137 4.101359 7.699681 2.729723 6.152252 8.714091 7.365928 8.553782 1.110891 4.679742 4.805999 3.844400 3.130174 2.501524 5.257158 9.739919 7.535698 9.493169 0.000000 8.537323 2.063803 4.614676 6.945601 6.560172 5.942133 4.469261 7.969802 3.362456 6.217273 8.928805 7.388941 8.659702 1.101273 4.677260 5.424421 3.912252 3.711098 3.676960 5.225828 9.989723 7.457918 9.568772 1.806397 0.000000 8.658240 2.132156 4.804188 6.906785 7.125263 6.181013 4.124880 8.452173 2.734290 7.111992 9.588012 8.415129 9.557275 1.110284 4.319469 4.866584 4.446695 2.552456 3.084306 6.258006 10.589003 8.665780 10.548757 1.805891 1.803873 0.000000 C10H12N2OS 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 0 196.18479999999994 AuxInfo=1/0/N:14,12,13,10,11,7,9,5,8,6,3,4,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,12.2/rA:26SONN2C3C3CC3CC3C3C3C3CHHHHHHHHHHHH/rB:;;s1;;s3s4s5;s3;s1s5;s2s7;s5;s8;s10;s11s12;s2;s7;s7;s3;s9;s9;s10;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0934792 0.3144020 0.2466918 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= 31704 LenC2= 5674 LenP2D= 18698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.47D-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= 166 166 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -969.954192840575 -969.975861154787 -0.021668314212 -970.170664843149 -0.194803688362 -970.174089955863 -0.003425112714 -970.191082104564 -0.016992148702 -970.193112574894 -0.002030470330 -970.193515794572 -0.000403219677 -970.193548810697 -0.000033016126 -970.193553648139 -0.000004837442 -970.193638730665 -0.000085082526 -970.193638773267 -0.000000042602 -970.193638864788 -0.000000091522 -970.193639032453 -0.000000167664 -970.193639040517 -0.000000008064 -970.193639041195 -0.000000000678 -970.193639041246 -0.000000000051 -970.193639041250 -0.000000000004 -970.193639041228 0.000000000022 -970.193639041 18 9.663034311248e+02 -4.140296717297e+03 1.273051214143e+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=113281467. 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= 7.94D-15 1.23D-09 XBig12= 4.46D+02 1.01D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.97D+02 3.52D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 1.48D+00 1.26D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 7.80D-04 2.61D-03. 54 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 1.26D-07 3.31D-05. 8 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.14D-11 2.99D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.61D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 376 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.329 -5.008 165.470 -3.065 -0.619 69.726 335.697 8.502 372.312 -9.253 -3.945 108.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1100.400S 2017-11-25T05:09:08.000+01:00 -88.11136 -18.77498 -14.01469 -14.00025 -9.97160 -9.95302 -9.94620 -9.94068 -9.93194 -9.92572 -9.92120 -9.91908 -9.91693 -9.91364 -7.71138 -5.73479 -5.72964 -5.72086 -0.94282 -0.88406 -0.82231 -0.77916 -0.71115 -0.69317 -0.68584 -0.64415 -0.61849 -0.57478 -0.55859 -0.53865 -0.52086 -0.48463 -0.45014 -0.44345 -0.42683 -0.41849 -0.41177 -0.40196 -0.39310 -0.39084 -0.37688 -0.36367 -0.34319 -0.33968 -0.33382 -0.31961 -0.30689 -0.29819 -0.28065 -0.26744 -0.22994 -0.22793 -0.21791 -0.21744 -0.16985 -0.06437 -0.04046 -0.03342 0.02040 0.03128 0.04561 0.07446 0.08646 0.09743 0.10637 0.11621 0.12153 0.12791 0.13593 0.14043 0.15475 0.16218 0.16504 0.16818 0.18028 0.19621 0.20217 0.20758 0.21269 0.23278 0.23484 0.24092 0.24777 0.25861 0.26461 0.27865 0.28018 0.29504 0.30686 0.32145 0.32575 0.33664 0.34354 0.34887 0.35187 0.35739 0.36902 0.38006 0.38693 0.39040 0.39451 0.40113 0.40908 0.41667 0.44637 0.45577 0.46868 0.47777 0.48978 0.50641 0.51691 0.53087 0.54572 0.56523 0.59811 0.60533 0.61257 0.61900 0.65945 0.66854 0.69637 0.71033 0.71678 0.73344 0.76690 0.80559 0.81887 0.84517 0.87396 0.88762 0.89893 0.91687 0.92534 0.95051 0.96564 0.98778 1.00014 1.00646 1.04865 1.06106 1.08055 1.11980 1.14215 1.15181 1.15883 1.17239 1.19692 1.23214 1.27068 1.27454 1.39538 1.44873 1.52997 1.69043 5.09330 5.13226 5.18660 7.42110 22.28053 22.47806 22.51247 22.52851 22.56235 22.60043 22.61265 22.67180 22.68579 22.77774 31.48736 31.56207 41.50122 191.67385 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 S O N N C C C C C C C C C C H H H H H H H H H H H H 0.339758 -0.300330 -0.392310 -0.437465 0.361348 0.195237 -0.349094 -0.362703 -0.274913 -0.346959 -0.257103 -0.243370 -0.223784 -0.490740 0.231466 0.246610 0.327826 0.197977 0.205895 0.222037 0.243965 0.228698 0.230680 0.205087 0.234541 0.207646 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 S O N N C C C C C C C C C C 0.339758 -0.300330 -0.064485 -0.437465 0.361348 0.195237 0.128983 -0.362703 0.128959 -0.124922 -0.013139 -0.014672 0.006896 0.156534 0.00000 1.02756986e+00 1.28576791e+00 3.69162310e-01 1.91328520e+02 -5.00787270e+00 1.65469768e+02 -3.06466120e+00 -6.18903652e-01 6.97258950e+01 -6.3020 -2.6531 -0.5816 0.0016 0.0018 0.0028 22.6554 50.5779 72.8174 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 22.2726 50.5138 72.8123 94.6120 132.1522 155.4052 197.8870 211.6503 243.1969 254.1291 272.3963 328.9103 399.0678 417.9825 475.0154 485.3071 488.2670 530.9894 547.8368 573.5704 637.6403 684.1904 701.2990 726.6871 766.5915 783.9766 842.9654 855.4702 907.3437 941.3250 982.8091 999.6426 1020.9141 1034.7899 1062.8110 1083.9675 1095.6881 1120.2543 1131.7979 1149.5004 1168.8698 1180.4271 1209.7996 1234.2324 1261.5049 1312.9023 1357.6013 1378.2447 1392.4819 1420.2606 1437.7741 1442.9923 1458.5070 1465.6808 1468.7709 1474.6479 1482.4423 1536.6074 1576.8680 1598.2407 2929.7110 2939.7760 2963.5268 2998.9495 3007.9607 3065.0078 3105.4929 3122.0218 3136.6653 3153.2304 3168.3600 3561.3236 4.3090 3.8898 2.6311 3.1259 3.5946 4.5580 3.9691 1.6964 2.9935 4.5577 2.9346 3.1975 5.8741 2.9197 3.7614 4.3367 9.1604 1.2083 6.1626 4.6478 5.0329 6.6614 7.6184 2.4502 1.7481 2.2605 5.0921 1.3637 2.4649 1.3875 1.3214 2.8136 2.5551 4.9715 4.1194 1.9857 2.8147 1.3862 1.5777 1.4817 1.4622 1.4490 1.2175 1.3680 1.4469 1.6191 1.4728 1.5339 7.5952 2.1518 1.2188 2.1841 1.0542 1.1236 1.6895 1.1467 1.1242 5.6947 6.8970 6.4996 1.0384 1.0511 1.0716 1.1034 1.1031 1.0937 1.0979 1.0877 1.0878 1.0941 1.1003 1.0769 0.0013 0.0058 0.0082 0.0165 0.0370 0.0649 0.0916 0.0448 0.1043 0.1734 0.1283 0.2038 0.5512 0.3005 0.5001 0.6018 1.2867 0.2007 1.0897 0.9009 1.2056 1.8372 2.2076 0.7623 0.6053 0.8186 2.1319 0.5880 1.1956 0.7244 0.7520 1.6565 1.5691 3.1365 2.7416 1.3747 1.9910 1.0249 1.1907 1.1536 1.1771 1.1896 1.0499 1.2278 1.3567 1.6443 1.5993 1.7167 8.6770 2.5574 1.4844 2.6795 1.3212 1.4221 2.1474 1.4692 1.4557 7.9222 10.1042 9.7819 5.2512 5.3519 5.5448 5.8467 5.8806 6.0533 6.2382 6.2465 6.3060 6.4096 6.5076 8.0469 0.3061 1.7986 5.1491 7.5989 0.7052 0.5860 0.3041 3.8242 3.9913 3.7933 1.9547 2.4012 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