Gaussian 09 GINC-KIMIK2072 CBGUSER 000193028 EM64L-G09RevD.01 18-Oct-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 230.22419999999988 0 1 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1383.inp" -scrdir="/scratch/" chk=000193028.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 000193028 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 7 8 5 7 18 6 7 16 17 6 9 11 10 19 20 12 21 14 15 13 22 13 23 24 16 25 17 26 27 28 1.7416 1.8227 1.4111 1.4111 1.0029 1.4126 1.3432 1.3586 1.3586 1.4414 1.4047 1.4076 1.4905 1.1116 1.1116 1.3859 1.0851 1.4035 1.4035 1.3849 1.0885 1.4196 1.09 1.0896 1.4035 1.0879 1.4035 1.0879 1.0967 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 7 6 16 2 2 6 3 3 5 1 1 2 1 1 1 10 10 19 5 5 12 8 8 14 6 6 13 9 9 13 11 11 12 10 10 16 10 10 17 4 4 14 4 4 15 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 7 18 18 7 17 6 9 9 5 11 11 2 3 3 10 19 20 19 20 20 12 21 21 14 15 15 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 14 27 27 15 28 28 101.8263 105.862 126.4822 127.6559 105.415 117.8568 105.9385 132.325 121.7366 109.5061 130.5827 119.9112 120.4074 126.3141 113.2785 104.552 110.3687 110.3678 113.2878 113.2883 105.0761 116.8698 121.2247 121.9055 120.5868 120.587 118.826 117.7516 119.8854 122.363 121.9011 119.6635 118.4354 121.8297 119.7644 118.4059 118.7692 120.9021 120.3284 118.7692 120.9019 120.3286 122.8894 115.9827 121.128 122.8894 115.9826 121.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 7 18 18 5 5 18 18 7 7 6 6 17 17 16 16 2 2 9 9 2 2 6 6 3 3 5 5 1 1 19 19 20 20 5 5 21 21 8 8 15 15 8 8 14 14 6 6 22 22 9 9 23 23 10 10 25 25 10 10 26 26 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 7 7 8 8 8 5 5 5 5 7 7 7 7 6 6 7 7 16 16 17 17 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 2 3 10 19 20 6 9 6 9 1 3 1 3 5 11 1 2 14 27 15 28 3 11 3 11 12 21 12 21 13 22 13 22 14 15 14 15 14 15 13 23 13 23 16 25 16 25 17 26 17 26 12 24 12 24 11 24 11 24 4 27 4 27 4 28 4 28 179.9977 0.0016 179.9786 57.8329 -57.8756 0.002 -179.9973 -179.9897 0.011 179.999 -0.0043 -0.0094 179.9873 -0.0032 179.9984 -179.9989 0.0047 0.0479 -179.9434 -0.047 179.9418 0.0006 179.9992 -179.9999 -0.0013 179.9994 -0.0001 0.0002 -179.9993 179.9996 -0.0008 0.0013 -179.9991 90.078 -90.0808 -149.7087 30.1326 -30.1345 149.7067 0.001 179.9996 -179.9995 -0.0009 179.7676 -0.4183 -0.0764 179.7376 -179.7668 0.4189 0.0772 -179.7371 -0.0002 179.9994 -179.9998 -0.0002 -0.001 179.9994 -179.9997 0.0008 0.0138 -179.9954 -179.8014 0.1894 -0.0155 179.9963 179.8 -0.1882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6983 LenP2D= 22641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.37D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00892 0.01143 0.01545 0.01574 0.01629 0.01656 0.01737 0.01770 0.01934 0.01979 0.02039 0.02043 0.02044 0.02056 0.02066 0.02070 0.02112 0.02121 0.02144 0.02156 0.02186 0.02231 0.04918 0.06363 0.10074 0.13768 0.15367 0.15963 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16035 0.16831 0.19997 0.22000 0.22006 0.22644 0.22833 0.23735 0.24080 0.24628 0.24995 0.25000 0.26025 0.27770 0.31891 0.32434 0.32453 0.34051 0.34057 0.34399 0.34829 0.34897 0.35015 0.35054 0.35161 0.35572 0.36835 0.39833 0.41176 0.41559 0.41947 0.42764 0.43347 0.44433 0.44848 0.45048 0.45836 0.46967 0.47547 0.50940 0.51680 0.52526 0.54621 RFO step: Lambda=-1.68599784D-06. 1 2 3 0.00192270 0.00000246 0.00000000 0.00000138 0.00000087 0.00000087 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 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 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 3.41468 3.62688 2.66148 2.64717 1.92443 2.67969 2.53212 2.58365 2.58366 2.71621 2.66062 2.66839 2.84851 2.07837 2.07837 2.67112 2.06903 2.67977 2.67977 2.66806 2.06757 2.69150 2.07012 2.06989 2.67009 2.07011 2.67009 2.07011 2.07088 2.07088 1.69886 1.86778 2.21248 2.20292 1.82836 2.03744 1.82833 2.31513 2.13973 1.92497 2.26566 2.09256 2.11142 2.19642 1.97535 1.89916 1.84983 1.84984 1.97701 1.97700 1.90231 2.03555 2.13612 2.11152 2.11656 2.11656 2.05006 2.05792 2.10171 2.12355 2.12079 2.08017 2.08223 2.11983 2.08443 2.07893 2.08259 2.10459 2.09600 2.08259 2.10459 2.09600 2.15683 2.01942 2.10693 2.15683 2.01942 2.10693 3.14153 0.00001 3.14151 1.00994 -1.01010 0.00004 -3.14156 -3.14157 0.00002 3.14157 -0.00008 0.00000 3.14153 -0.00005 3.14156 -3.14158 0.00008 -0.00051 3.14022 0.00051 -3.14022 0.00000 3.14159 -3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 1.57210 -1.57199 -2.65858 0.48052 -0.48042 2.65867 0.00000 3.14159 -3.14159 0.00000 3.13394 -0.00523 -0.00525 3.13877 -3.13394 0.00523 0.00525 -3.13877 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00300 -3.13769 -3.14101 0.00149 -0.00300 3.13769 3.14101 -0.00149 -0.00059 0.00026 0.00005 0.00013 0.00001 0.00003 0.00004 -0.00005 -0.00005 -0.00006 0.00007 0.00007 -0.00010 0.00004 0.00004 -0.00008 0.00004 0.00002 0.00002 -0.00008 0.00003 0.00011 0.00001 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00015 0.00005 -0.00006 0.00001 0.00016 0.00007 0.00004 0.00000 -0.00004 -0.00007 0.00007 0.00000 0.00005 0.00013 -0.00018 -0.00021 0.00002 0.00002 0.00013 0.00013 -0.00011 0.00004 -0.00009 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00002 -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 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00036 0.00181 0.00001 0.00005 -0.00015 0.00003 -0.00011 -0.00004 -0.00004 0.00022 -0.00001 -0.00005 -0.00073 0.00003 0.00003 -0.00014 -0.00011 -0.00003 -0.00003 -0.00012 -0.00007 -0.00012 -0.00004 -0.00003 -0.00009 -0.00007 -0.00009 -0.00007 0.00001 0.00001 -0.00006 -0.00028 0.00002 0.00026 -0.00021 0.00010 0.00009 0.00000 -0.00009 0.00001 0.00005 -0.00006 -0.00019 -0.00020 0.00039 -0.00075 -0.00060 -0.00060 0.00082 0.00082 0.00011 0.00007 -0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00005 0.00003 -0.00008 0.00001 -0.00004 0.00002 0.00003 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00007 -0.00005 0.00012 -0.00007 -0.00005 0.00012 -0.00001 0.00001 0.00001 -0.00020 0.00022 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00043 -0.00001 0.00042 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00011 -0.00085 -0.00063 0.00063 0.00086 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00027 -0.00022 0.00005 0.00001 0.00027 0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00036 -0.00008 0.00032 -0.00012 -0.00036 0.00008 -0.00032 0.00012 -0.00193 0.00061 0.00016 0.00031 0.00005 0.00006 0.00016 -0.00011 -0.00011 -0.00031 0.00012 0.00014 -0.00016 0.00011 0.00011 -0.00016 0.00015 0.00005 0.00005 -0.00018 0.00013 0.00030 0.00002 0.00003 0.00010 0.00006 0.00010 0.00006 -0.00004 -0.00004 0.00059 0.00042 -0.00037 -0.00005 0.00085 0.00022 0.00011 0.00002 -0.00014 -0.00041 0.00035 0.00006 0.00028 0.00069 -0.00097 -0.00086 -0.00010 -0.00011 0.00082 0.00082 -0.00069 0.00016 -0.00053 0.00036 -0.00008 -0.00008 0.00015 0.00011 -0.00029 0.00018 -0.00006 0.00027 -0.00021 -0.00014 0.00023 -0.00009 -0.00011 -0.00007 0.00018 -0.00011 -0.00007 0.00018 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00010 -0.00011 -0.00002 -0.00046 0.00043 -0.00013 -0.00010 -0.00003 -0.00001 0.00005 0.00024 -0.00005 0.00014 0.00015 0.00012 -0.00004 -0.00024 0.00177 -0.00011 -0.00177 0.00011 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00019 -0.00021 0.00021 0.00019 -0.00001 0.00001 -0.00001 0.00000 0.00088 0.00062 0.00090 0.00064 -0.00087 -0.00062 -0.00089 -0.00063 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00140 0.00058 -0.00114 0.00084 0.00139 -0.00058 0.00114 -0.00083 -0.00229 0.00241 0.00017 0.00036 -0.00010 0.00009 0.00006 -0.00015 -0.00015 -0.00009 0.00011 0.00009 -0.00090 0.00014 0.00014 -0.00030 0.00004 0.00002 0.00002 -0.00031 0.00006 0.00018 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00053 0.00014 -0.00035 0.00020 0.00064 0.00031 0.00020 0.00003 -0.00023 -0.00039 0.00039 0.00000 0.00009 0.00049 -0.00059 -0.00160 -0.00070 -0.00070 0.00163 0.00163 -0.00058 0.00023 -0.00053 0.00030 -0.00007 -0.00007 0.00014 0.00016 -0.00027 0.00011 -0.00005 0.00024 -0.00019 -0.00011 0.00017 -0.00006 -0.00008 -0.00007 0.00015 -0.00008 -0.00007 0.00015 -0.00015 -0.00001 0.00016 -0.00015 -0.00001 0.00016 0.00009 -0.00010 -0.00001 -0.00066 0.00065 -0.00011 -0.00009 -0.00003 -0.00001 0.00005 0.00021 -0.00004 0.00013 0.00013 0.00010 -0.00003 -0.00021 0.00135 -0.00012 -0.00135 0.00011 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00010 0.00010 -0.00105 -0.00084 0.00085 0.00105 -0.00001 0.00001 -0.00001 0.00000 0.00082 0.00061 0.00063 0.00041 -0.00082 -0.00061 -0.00063 -0.00041 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00103 0.00050 -0.00082 0.00072 0.00103 -0.00050 0.00082 -0.00071 3.41238 3.62929 2.66165 2.64753 1.92434 2.67978 2.53218 2.58351 2.58351 2.71613 2.66073 2.66848 2.84761 2.07851 2.07851 2.67082 2.06908 2.67978 2.67978 2.66776 2.06763 2.69169 2.07010 2.06989 2.67011 2.07010 2.67011 2.07009 2.07085 2.07085 1.69939 1.86792 2.21214 2.20313 1.82899 2.03775 1.82854 2.31515 2.13949 1.92457 2.26605 2.09256 2.11151 2.19691 1.97476 1.89756 1.84913 1.84914 1.97864 1.97864 1.90172 2.03578 2.13558 2.11182 2.11649 2.11649 2.05020 2.05808 2.10145 2.12366 2.12074 2.08041 2.08204 2.11971 2.08460 2.07887 2.08252 2.10452 2.09614 2.08252 2.10452 2.09614 2.15668 2.01941 2.10709 2.15669 2.01941 2.10709 -3.14156 -0.00009 3.14151 1.00928 -1.00945 -0.00007 3.14153 3.14159 0.00001 -3.14157 0.00014 -0.00004 -3.14152 0.00008 -3.14153 3.14157 -0.00014 0.00084 3.14010 -0.00084 -3.14010 -0.00001 -3.14158 3.14158 0.00000 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 1.57200 -1.57189 -2.65962 0.47967 -0.47957 2.65973 -0.00001 -3.14159 3.14159 0.00000 3.13476 -0.00462 -0.00462 3.13918 -3.13476 0.00462 0.00462 -3.13918 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 0.00196 -3.13719 3.14135 0.00220 -0.00196 3.13719 -3.14136 -0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000593 0.000073 0.007402 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066603e-06 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 1 1 2 2 2 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 7 8 5 7 18 6 7 16 17 6 9 11 10 19 20 12 21 14 15 13 22 13 23 24 16 25 17 26 27 28 1.807 1.9193 1.4084 1.4008 1.0184 1.418 1.3399 1.3672 1.3672 1.4374 1.4079 1.412 1.5074 1.0998 1.0998 1.4135 1.0949 1.4181 1.4181 1.4119 1.0941 1.4243 1.0955 1.0953 1.413 1.0955 1.413 1.0955 1.0959 1.0959 -DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 5 5 7 6 16 2 2 6 3 3 5 1 1 2 1 1 1 10 10 19 5 5 12 8 8 14 6 6 13 9 9 13 11 11 12 10 10 16 10 10 17 4 4 14 4 4 15 1 2 2 2 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 7 18 18 7 17 6 9 9 5 11 11 2 3 3 10 19 20 19 20 20 12 21 21 14 15 15 13 22 22 13 23 23 12 24 24 16 25 25 17 26 26 14 27 27 15 28 28 97.3374 107.0157 126.766 126.2183 104.757 116.7366 104.7558 132.647 122.5973 110.2925 129.8125 119.895 120.9755 125.8455 113.179 108.8138 105.9876 105.9883 113.2743 113.2739 108.9941 116.6283 122.3905 120.9812 121.2699 121.2699 117.4601 117.9102 120.4194 121.6704 121.5121 119.185 119.3029 121.4572 119.4291 119.1138 119.3238 120.5842 120.0918 119.3238 120.5842 120.0919 123.5775 115.7041 120.7184 123.5775 115.7041 120.7184 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 7 7 18 18 5 5 18 18 7 7 6 6 17 17 16 16 2 2 9 9 2 2 6 6 3 3 5 5 1 1 19 19 20 20 5 5 21 21 8 8 15 15 8 8 14 14 6 6 22 22 9 9 23 23 10 10 25 25 10 10 26 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 7 7 8 8 8 5 5 5 5 7 7 7 7 6 6 7 7 16 16 17 17 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 2 3 10 19 20 6 9 6 9 1 3 1 3 5 11 1 2 14 27 15 28 3 11 3 11 12 21 12 21 13 22 13 22 14 15 14 15 14 15 13 23 13 23 16 25 16 25 17 26 17 26 12 24 12 24 11 24 11 24 4 27 4 27 4 28 4 -180.0034 0.0003 179.9955 57.8653 -57.8743 0.0023 180.002 180.0015 0.0011 -180.0011 -0.0044 -0.0003 -180.0036 -0.0028 -180.0022 180.0009 0.0044 -0.0293 179.9213 0.0293 -179.9211 0.0003 -180.0003 180.0006 0.0 180.0003 0.0002 0.0 -180.0001 -180.0006 -0.0004 0.0001 180.0003 90.0746 -90.0685 -152.3253 27.5316 -27.5261 152.3308 0.0001 -180.0001 180.0001 0.0 179.5613 -0.2996 -0.3009 179.8381 -179.5613 0.2997 0.3009 -179.838 0.0 180.0002 -180.0002 0.0 0.0 -180.0003 180.0002 -0.0001 0.1716 -179.7765 180.0333 0.0851 -0.1716 179.7763 -180.0334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.22419999999988 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.740758 0.000000 2.758247 2.300734 0.000000 5.085941 7.823881 7.271804 0.000000 3.917774 1.411108 2.330855 8.967151 0.000000 3.899816 2.277284 1.412594 8.650870 1.441423 0.000000 1.741558 1.411059 1.343207 6.722335 2.251835 2.192789 0.000000 1.822728 4.124446 2.993972 4.308620 4.960264 4.398685 2.767040 0.000000 5.257120 2.575573 3.662565 10.332933 1.404662 2.486128 3.641686 6.364795 0.000000 2.628516 5.299301 4.466702 2.818141 6.300203 5.859764 4.053262 1.490485 7.694828 0.000000 5.244746 3.611910 2.561996 9.798926 2.466283 1.407604 3.577590 5.493029 2.882320 6.982065 0.000000 6.268639 3.752845 4.181260 11.264311 2.377705 2.789267 4.554110 7.112898 1.385897 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74103 1.22736 0.97756 1.00724 1.08632 0.80681 1.78980 1.79638 1.81109 0.21164 0.21079 0.20874 0.59793 0.68052 0.86424 0.29201 0.48658 0.90625 1.15912 0.83113 0.82570 0.73422 0.96292 0.99641 1.16609 0.09734 0.17685 0.46642 1.15976 0.83031 0.88069 0.77275 0.95484 1.05637 0.91069 0.00349 0.14998 0.31220 1.15977 0.83035 0.89340 0.72947 1.16433 0.82819 0.93041 0.29208 0.28495 -0.11910 1.17433 0.81400 0.76061 0.29831 0.87271 0.88626 0.83477 -0.10221 -0.02087 0.21234 1.17434 0.81395 0.76305 0.38147 0.86017 0.91507 0.82544 -0.04506 0.05953 0.22660 1.17434 0.81417 0.77613 0.46567 0.87794 0.85412 0.85097 -0.02204 0.18302 0.24019 1.17424 0.81411 0.71692 0.86174 0.87357 0.83504 0.98069 0.07250 0.11182 0.37342 1.17430 0.81414 0.74760 0.51498 0.90267 0.94787 0.79915 0.03290 0.17260 0.25288 1.17437 0.81397 0.75699 0.36718 0.89797 0.76575 0.93449 -0.18604 0.19023 -0.18790 1.17434 0.81407 0.75238 0.53498 0.92003 0.94600 0.76980 0.01704 0.17909 0.23530 1.17438 0.81416 0.75472 0.51198 0.93847 0.91200 0.76971 0.12370 -0.03343 0.24832 1.17437 0.81415 0.75384 0.50997 0.93118 0.92012 0.77277 0.06880 0.02780 0.25268 1.17436 0.81402 0.75488 0.53518 0.92190 0.76853 0.93904 0.02109 0.23164 0.15336 1.17436 0.81401 0.75488 0.53519 0.92191 0.76853 0.93903 0.02117 0.23166 0.15325 1.17442 0.81417 0.76901 0.48763 0.91750 0.75498 0.91391 0.16278 0.21702 0.12030 1.17442 0.81417 0.76901 0.48763 0.91747 0.75497 0.91396 0.16276 0.21701 0.12032 0.49499 0.19219 0.50185 0.19751 0.50186 0.19752 0.51896 0.24249 0.51537 0.23473 0.51832 0.25386 0.51848 0.25291 0.51604 0.23753 0.51604 0.23753 0.51579 0.24158 0.51579 0.24158 -2.4582 1.4536 0.0008 2.8558 -119.0250 -98.5212 -102.4903 -8.3041 0.0062 0.0027 -12.3462 8.1577 4.1885 -8.3041 0.0062 0.0027 -256.2476 -0.9152 -0.0139 -47.0430 -12.9893 0.0217 44.7447 -7.8312 -0.0029 0.0074 -9500.1137 -510.3080 -332.3633 -102.4290 0.2939 -59.9083 -0.0282 -0.0730 -0.0286 -1480.0631 -1417.1253 -174.0841 0.0460 -0.0100 -12.5214 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 0 230.22419999999988 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798744 0.000000 2.810040 2.288090 0.000000 5.317124 8.105072 7.319585 0.000000 3.988826 1.408394 2.343196 9.178814 0.000000 3.956836 2.254060 1.418029 8.727064 1.437359 0.000000 1.806968 1.400824 1.339940 6.920839 2.258442 2.184999 0.000000 1.919262 4.162726 2.952166 4.372607 4.978211 4.366527 2.799022 0.000000 5.327704 2.579275 3.681658 10.568331 1.407940 2.495750 3.650485 6.386131 0.000000 2.796727 5.445686 4.456319 2.865256 6.398760 5.867283 4.160678 1.507365 7.802692 0.000000 5.301086 3.596839 2.562963 9.795320 2.466386 1.412050 3.572146 5.431574 2.899890 6.934970 0.000000 6.362942 3.776439 4.216229 11.442871 2.400876 2.816310 4.582989 7.127173 1.413495 8.607536 2.474029 0.000000 6.351972 4.165253 3.787698 11.099746 2.789329 2.419439 4.552642 6.727210 2.476101 8.234503 1.411879 1.424283 0.000000 3.601196 6.229264 5.331238 2.450005 7.208552 6.711753 5.006429 2.549932 8.592198 1.418071 7.764844 9.412254 9.052158 0.000000 3.601131 6.229168 5.331139 2.450006 7.208428 6.711625 5.006324 2.549932 8.592063 1.418072 7.764703 9.412104 9.052007 2.424140 0.000000 4.792372 7.515726 6.704727 1.367211 8.557237 8.095178 6.329063 3.836442 9.939203 2.443345 9.153627 10.794756 10.447822 1.412953 2.764108 0.000000 4.792325 7.515650 6.704651 1.367212 8.557137 8.095076 6.328982 3.836441 9.939090 2.443345 9.153512 10.794631 10.447695 2.764107 1.412952 2.328189 0.000000 3.021472 1.018367 3.258368 8.285528 2.176602 3.247916 2.164527 4.690952 2.979903 5.807675 4.546294 4.333743 4.957056 6.525772 6.525699 7.727990 7.727929 0.000000 2.460887 4.239172 2.754709 4.910743 4.873689 4.116546 2.886340 1.099825 6.253757 2.189041 5.058567 6.879413 6.378510 3.439571 2.736760 4.602113 4.124373 4.874029 0.000000 2.460896 4.239232 2.754852 4.910737 4.873798 4.116698 2.886438 1.099825 6.253869 2.189036 5.058743 6.879553 6.378676 2.736733 3.439584 4.124354 4.602119 4.874046 1.790703 0.000000 5.742060 2.950717 4.540793 11.054789 2.198324 3.496651 4.240531 7.037598 1.094885 8.380165 3.994740 2.188613 3.470138 9.136045 9.135915 10.440857 10.440747 2.977151 6.977794 6.977883 0.000000 5.685102 4.433522 2.877650 9.710564 3.462620 2.180697 4.109500 5.437735 3.993993 6.897765 1.094108 3.472261 2.193755 7.713031 7.712894 9.078650 9.078538 5.427818 4.981512 4.981703 5.088847 0.000000 7.387340 4.716237 5.311005 12.516921 3.399407 3.911504 5.629413 8.214695 2.169820 9.689689 3.455318 1.095459 2.180794 10.483975 10.483821 11.864891 11.864760 5.143058 7.965709 7.965846 2.511336 4.365315 0.000000 7.371889 5.258910 4.712742 11.965112 3.884403 3.415469 5.587047 7.602487 3.455826 9.105696 2.170918 2.178633 1.095339 9.914558 9.914402 11.309425 11.309292 6.049613 7.200158 7.200333 4.359019 2.524614 2.493362 0.000000 3.679481 6.046626 5.157769 3.427033 6.957836 6.463876 4.879253 2.779414 8.301839 2.189003 7.478335 9.088317 8.730014 1.095454 3.429213 2.179123 3.858768 6.367330 3.786506 2.556825 8.851456 7.438475 10.141502 9.575819 0.000000 3.679366 6.046449 5.157585 3.427034 6.957605 6.463638 4.879058 2.779414 8.301587 2.189003 7.478072 9.088039 8.729732 3.429212 1.095454 3.858769 2.179123 6.367194 2.556872 3.786531 8.851215 7.438219 10.141216 9.575527 4.355969 0.000000 5.602708 8.254077 7.490649 2.090421 9.293468 8.851259 7.111386 4.731934 10.652723 3.443812 9.892491 11.509274 11.170881 2.186151 3.859520 1.095863 3.304106 8.434380 5.568991 4.851853 11.133307 9.810979 12.567362 12.022228 2.521994 4.953703 0.000000 5.602637 8.253954 7.490529 2.090421 9.293303 8.851094 7.111259 4.731934 10.652536 3.443812 9.892300 11.509065 11.170670 3.859519 2.186151 3.304106 1.095863 8.434284 4.851880 5.569003 11.133125 9.810792 12.567142 12.022006 4.953702 2.521994 4.173288 0.000000 1.7628897 0.1503944 0.1455767 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 42005 LenC2= 6945 LenP2D= 22502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1063.04987517607 -1063.02942549500 0.020449681066 -1063.25197586684 -0.222550371840 -1063.25821693565 -0.006241068807 -1063.31736887154 -0.059151935894 -1063.32074448482 -0.003375613279 -1063.32112938842 -0.000384903599 -1063.32116210189 -0.000032713466 -1063.32116892703 -0.000006825137 -1063.32111003992 0.000058887101 -1063.32110990277 0.000000137151 -1063.32111033756 -0.000000434784 -1063.32111050861 -0.000000171056 -1063.32111051824 -0.000000009626 -1063.32111051859 -0.000000000352 -1063.32111051867 -0.000000000074 -1063.32111051869 -0.000000000028 -1063.32111052 17 1.059571415509e+03 -4.792645850848e+03 1.519730408224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.67144541e-01 5.71877907e-01 2.95233262e-04 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 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009225459 0.031306446 -0.000000525 -0.004736504 -0.026965582 -0.000004790 0.004101305 -0.000043134 -0.000008763 0.011367605 0.002282579 -0.000002152 0.001454433 -0.002561663 0.000000943 0.005617881 0.013186735 0.000004089 -0.025971889 -0.004761629 0.000009550 -0.005417734 -0.031999411 0.000004103 0.014909816 0.012163246 0.000001906 0.000361609 -0.009182185 0.000003637 0.017759994 -0.006076091 0.000002060 -0.015720737 -0.010554966 0.000000079 -0.018095466 0.002219963 -0.000003588 0.002320677 0.001018545 0.004912022 0.002317487 0.001015326 -0.004914309 0.004387899 0.001294782 0.004029224 0.004384540 0.001296371 -0.004032658 0.003167230 0.013636403 -0.000001426 0.001505503 0.006700542 0.002074812 0.001505872 0.006694305 -0.002075119 -0.003080681 0.006505393 -0.000000524 0.000418980 -0.003947392 0.000000111 -0.003541703 0.001602525 -0.000001139 -0.002783214 -0.002898472 -0.000000221 -0.002558642 -0.000784372 0.004116201 -0.002559668 -0.000785836 -0.004113953 -0.000170102 -0.000180511 -0.000466011 -0.000169950 -0.000181915 0.000466440 0.031999411 0.008458933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1063.32996979340 -1063.32999323057 -0.000023437173 -1063.32999226502 0.000000965551 -1063.32999431155 -0.000002046532 -1063.32999437173 -0.000000060177 -1063.32999438336 -0.000000011635 -1063.32999438450 -0.000000001134 -1063.32999438453 -0.000000000035 -1063.32999438453 -0.000000000002 -1063.32999438 9 1.059009796883e+03 -4.763352553025e+03 1.505456184148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.87447 -0.68199 0.38987 0.40653 0.74185 -1.74339 0.36260 0.17040 -2.06875 -0.01657 0.12590 0.55761 0.00998 -2.61846 -0.47803 -0.00538 -0.03773 -2.25079 0.63866 0.03976 0.04149 -0.04776 -0.06232 -0.04323 -0.06961 0.00001 -0.06847 -0.08460 0.02484 -0.00022 -0.07020 0.00326 -0.06837 -0.00701 0.01365 0.00228 -0.00131 -0.12950 0.01231 -0.01154 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22730 0.97840 1.00702 1.08757 0.84143 1.78843 1.79499 1.81138 0.21221 0.21149 0.20909 0.57437 0.65506 0.86266 0.31442 0.51693 0.93380 1.15913 0.83112 0.82592 0.73843 0.96305 0.99542 1.16440 0.08241 0.18950 0.46324 1.15977 0.83029 0.88136 0.77805 0.96219 1.04696 0.91066 0.02790 0.12159 0.31380 1.15982 0.83030 0.89636 0.74381 1.16558 0.81426 0.92597 0.29010 0.28538 -0.10952 1.17433 0.81400 0.76130 0.29429 0.88110 0.87791 0.83634 -0.10982 -0.01924 0.21126 1.17434 0.81396 0.76277 0.38627 0.85240 0.92105 0.82548 -0.03598 0.05028 0.22791 1.17438 0.81419 0.77098 0.48222 0.85614 0.85757 0.84174 -0.01463 0.16803 0.23931 1.17434 0.81409 0.71992 0.86411 0.87119 0.78831 0.98518 0.07599 0.12925 0.35600 1.17433 0.81417 0.74606 0.53275 0.89465 0.93938 0.79638 0.03332 0.16713 0.25700 1.17442 0.81401 0.75703 0.38542 0.89580 0.75476 0.92580 -0.20143 0.20756 -0.20295 1.17437 0.81409 0.75195 0.55067 0.91286 0.93989 0.76352 0.01759 0.17458 0.23885 1.17442 0.81418 0.75474 0.52481 0.93251 0.90380 0.76434 0.12737 -0.03486 0.25283 1.17441 0.81418 0.75357 0.52296 0.91908 0.91804 0.76834 0.05925 0.04091 0.25697 1.17439 0.81404 0.75456 0.54974 0.92124 0.75842 0.93406 0.02171 0.24030 0.15189 1.17439 0.81404 0.75456 0.54974 0.92125 0.75842 0.93406 0.02172 0.24031 0.15186 1.17444 0.81418 0.76957 0.49084 0.91796 0.74740 0.91215 0.15929 0.22240 0.11746 1.17444 0.81418 0.76957 0.49084 0.91795 0.74740 0.91216 0.15928 0.22240 0.11747 0.48826 0.19546 0.50607 0.19118 0.50607 0.19119 0.51422 0.25121 0.51288 0.24116 0.51564 0.25913 0.51563 0.25854 0.51286 0.24580 0.51286 0.24580 0.51588 0.24166 0.51588 0.24166 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 S N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.232398 -0.412631 -0.032570 -0.002064 0.278542 0.021517 -0.189921 -0.778379 -0.355186 0.489610 -0.338383 -0.214145 -0.227704 -0.320352 -0.320345 -0.325681 -0.325681 0.316275 0.302752 0.302745 0.234574 0.245964 0.225232 0.225828 0.241342 0.241344 0.242459 0.242459 0.00000 -1.08380468e+00 6.16074317e-01 2.46998579e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7548 1.5659 0.0001 3.1687 -118.3392 -98.4713 -102.7682 -7.3559 0.0020 0.0001 -11.8129 8.0549 3.7580 -7.3559 0.0020 0.0001 -267.5246 -8.1319 -0.0002 -51.4985 -5.4545 0.0069 46.1074 -11.7112 -0.0015 0.0067 -9745.6236 -550.4561 -333.9779 -12.7419 0.0839 -18.4419 -0.0031 -0.0053 0.0103 -1511.1952 -1449.0851 -185.0914 0.0077 0.0001 -5.3745 0 -1063.3299944 9.852E-9 1.528E-4 -8.7826322,5.9886453,2.7939869,-5.4689609,0.001509,0.0000398 C01 [X(C13H11N3S1)] -1.0838047 0.6160743 0.0000247 @ -0.000654393 0.000040668 -0.000000025 -0.000075202 0.000000952 -0.000004780 -0.000158644 0.000124032 -0.000007884 -0.000106431 -0.000098759 -0.000000069 0.000093592 -0.000005731 0.000001408 -0.000015237 -0.000054382 0.000002434 0.000915716 0.000180673 0.000009358 0.000446563 -0.000275384 0.000000224 -0.000164721 -0.000167821 0.000000279 -0.000109541 0.000126122 -0.000000295 -0.000199359 0.000064998 0.000000527 0.000028570 0.000213823 0.000000238 0.000115493 -0.000164843 0.000000121 -0.000022075 -0.000044612 0.000033502 -0.000022107 -0.000044513 -0.000033295 0.000090511 0.000107135 -0.000023292 0.000090622 0.000106845 0.000023319 -0.000033397 0.000012313 -0.000001120 -0.000118346 -0.000036024 0.000022705 -0.000118581 -0.000035813 -0.000022784 0.000048250 0.000058131 -0.000000054 0.000040675 -0.000022579 -0.000000067 -0.000013325 -0.000031248 -0.000000148 -0.000024321 0.000009995 -0.000000230 -0.000018588 -0.000016347 0.000002644 -0.000018581 -0.000016347 -0.000002704 0.000001445 -0.000015724 -0.000012058 0.000001413 -0.000015560 0.000012045 230.22419999999988 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000193028 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H11N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.22419999999988 0 1 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1836.inp" -scrdir="/scratch/" chk=000193028-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193028 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 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000916 0.000153 0.008042 0.002773 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.494553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.5565823178 200 464 200 63 63 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 28 28 28 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 0 230.22419999999988 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.798743 0.000000 2.810040 2.288090 0.000000 5.317124 8.105072 7.319585 0.000000 3.988827 1.408394 2.343196 9.178814 0.000000 3.956836 2.254060 1.418029 8.727065 1.437359 0.000000 1.806969 1.400824 1.339940 6.920840 2.258442 2.184999 0.000000 1.919263 4.162727 2.952166 4.372606 4.978212 4.366527 2.799023 0.000000 5.327705 2.579276 3.681659 10.568332 1.407940 2.495751 3.650486 6.386132 0.000000 2.796727 5.445685 4.456318 2.865256 6.398759 5.867283 4.160678 1.507364 7.802692 0.000000 5.301086 3.596839 2.562963 9.795320 2.466386 1.412050 3.572146 5.431574 2.899890 6.934970 0.000000 6.362942 3.776439 4.216229 11.442871 2.400876 2.816310 4.582988 7.127173 1.413495 8.607535 2.474028 0.000000 6.351971 4.165253 3.787698 11.099746 2.789329 2.419438 4.552641 6.727210 2.476101 8.234502 1.411878 1.424282 0.000000 3.601196 6.229263 5.331237 2.450006 7.208551 6.711752 5.006429 2.549931 8.592198 1.418071 7.764844 9.412253 9.052157 0.000000 3.601131 6.229168 5.331139 2.450005 7.208428 6.711625 5.006325 2.549932 8.592063 1.418072 7.764703 9.412104 9.052006 2.424139 0.000000 4.792373 7.515727 6.704727 1.367212 8.557238 8.095178 6.329064 3.836441 9.939203 2.443346 9.153628 10.794757 10.447822 1.412953 2.764108 0.000000 4.792325 7.515650 6.704650 1.367211 8.557137 8.095076 6.328983 3.836440 9.939090 2.443345 9.153512 10.794631 10.447695 2.764107 1.412952 2.328189 0.000000 3.021471 1.018366 3.258367 8.285528 2.176602 3.247916 2.164526 4.690952 2.979904 5.807674 4.546293 4.333743 4.957055 6.525772 6.525699 7.727990 7.727929 0.000000 2.460887 4.239172 2.754709 4.910743 4.873689 4.116546 2.886340 1.099825 6.253758 2.189040 5.058567 6.879413 6.378510 3.439571 2.736760 4.602113 4.124373 4.874029 0.000000 2.460897 4.239232 2.754851 4.910737 4.873799 4.116698 2.886439 1.099825 6.253870 2.189036 5.058743 6.879553 6.378676 2.736732 3.439584 4.124354 4.602119 4.874046 1.790703 0.000000 5.742060 2.950717 4.540793 11.054789 2.198324 3.496651 4.240531 7.037599 1.094885 8.380164 3.994739 2.188614 3.470138 9.136044 9.135915 10.440857 10.440747 2.977151 6.977794 6.977884 0.000000 5.685102 4.433523 2.877651 9.710565 3.462620 2.180697 4.109501 5.437736 3.993993 6.897765 1.094109 3.472260 2.193754 7.713031 7.712894 9.078651 9.078538 5.427818 4.981512 4.981703 5.088847 0.000000 7.387341 4.716238 5.311006 12.516922 3.399407 3.911504 5.629413 8.214696 2.169820 9.689689 3.455318 1.095459 2.180794 10.483975 10.483821 11.864892 11.864760 5.143058 7.965709 7.965847 2.511336 4.365315 0.000000 7.371890 5.258911 4.712743 11.965112 3.884404 3.415469 5.587048 7.602488 3.455827 9.105696 2.170919 2.178633 1.095340 9.914558 9.914402 11.309425 11.309293 6.049613 7.200159 7.200333 4.359020 2.524614 2.493363 0.000000 3.679481 6.046626 5.157769 3.427033 6.957836 6.463876 4.879253 2.779414 8.301839 2.189003 7.478335 9.088317 8.730014 1.095454 3.429212 2.179122 3.858768 6.367330 3.786506 2.556825 8.851456 7.438476 10.141503 9.575820 0.000000 3.679367 6.046449 5.157586 3.427034 6.957606 6.463639 4.879059 2.779415 8.301588 2.189003 7.478072 9.088040 8.729732 3.429212 1.095455 3.858769 2.179122 6.367194 2.556872 3.786531 8.851215 7.438220 10.141217 9.575528 4.355969 0.000000 5.602708 8.254077 7.490650 2.090421 9.293468 8.851260 7.111387 4.731934 10.652724 3.443813 9.892491 11.509275 11.170881 2.186152 3.859520 1.095863 3.304107 8.434381 5.568991 4.851854 11.133308 9.810980 12.567363 12.022229 2.521994 4.953703 0.000000 5.602636 8.253953 7.490528 2.090420 9.293303 8.851093 7.111259 4.731933 10.652536 3.443811 9.892300 11.509065 11.170669 3.859518 2.186150 3.304106 1.095862 8.434283 4.851880 5.569003 11.133125 9.810792 12.567142 12.022006 4.953701 2.521994 4.173288 0.000000 C13H11N3S 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 0 230.22419999999988 AuxInfo=1/0/N:12,13,9,11,14,15,16,17,8,10,5,6,7,4,2,3,1/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.2,16.2/rA:28SNN2N2C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s2;s3s5;s1s2s3;s1;s5;s8;s6;s9;s11s12;s10;s10;s4s14;s4s15;s2;s8;s8;s9;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7628898 0.1503944 0.1455767 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= 8256 NPrTT= 42005 LenC2= 6945 LenP2D= 22502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 7.01D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 189 189 189 189 189 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1063.06960004887 -1063.02496475820 0.044635290669 -1063.26384566796 -0.238880909764 -1063.26321658684 0.000629081119 -1063.32661906456 -0.063402477719 -1063.32953299729 -0.002913932727 -1063.32995145094 -0.000418453649 -1063.32998128360 -0.000029832663 -1063.32998812554 -0.000006841934 -1063.32999290400 -0.000004778463 -1063.32999268713 0.000000216870 -1063.32999322269 -0.000000535559 -1063.32999340301 -0.000000180318 -1063.32999341807 -0.000000015066 -1063.32999341887 -0.000000000800 -1063.32999341899 -0.000000000118 -1063.32999341902 -0.000000000033 -1063.32999341900 0.000000000022 -1063.32999342 18 1.059009800519e+03 -4.763352571044e+03 1.505456194789e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083765. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.92D-15 1.15D-09 XBig12= 5.94D+02 1.23D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.92D-15 1.15D-09 XBig12= 1.34D+02 2.83D+00. 84 vectors produced by pass 2 Test12= 9.92D-15 1.15D-09 XBig12= 8.61D-01 1.24D-01. 84 vectors produced by pass 3 Test12= 9.92D-15 1.15D-09 XBig12= 1.00D-03 6.57D-03. 72 vectors produced by pass 4 Test12= 9.92D-15 1.15D-09 XBig12= 2.24D-07 5.35D-05. 18 vectors produced by pass 5 Test12= 9.92D-15 1.15D-09 XBig12= 2.12D-11 5.03D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.15D-09 XBig12= 2.11D-15 5.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.819 -10.923 136.884 -0.002 -0.001 111.533 502.167 -28.836 297.873 -0.004 -0.006 212.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.700S 2017-10-18T11:43:53.000+02:00 -88.11332 -14.06401 -14.00573 -13.99730 -9.99690 -9.95310 -9.94811 -9.94752 -9.94386 -9.94386 -9.93491 -9.92621 -9.92620 -9.91744 -9.91012 -9.90804 -9.90622 -7.71444 -5.73794 -5.73268 -5.72342 -0.94719 -0.87089 -0.81775 -0.78031 -0.76841 -0.72671 -0.70074 -0.68050 -0.66963 -0.62947 -0.58116 -0.57811 -0.56062 -0.54930 -0.53989 -0.49485 -0.46827 -0.45610 -0.45381 -0.43159 -0.42589 -0.40780 -0.40323 -0.39415 -0.39316 -0.38970 -0.37959 -0.36290 -0.35434 -0.33110 -0.32656 -0.32013 -0.31381 -0.31305 -0.28050 -0.26060 -0.25034 -0.24411 -0.23150 -0.20953 -0.20819 -0.19450 -0.08107 -0.05928 -0.05177 -0.02318 -0.02238 0.00408 0.02377 0.05150 0.07569 0.09279 0.09536 0.10821 0.10917 0.12653 0.13553 0.13630 0.14058 0.14273 0.14849 0.15358 0.15507 0.16628 0.18170 0.18732 0.19794 0.21334 0.21934 0.23339 0.25551 0.26035 0.26063 0.26931 0.27207 0.27659 0.28064 0.29196 0.29641 0.30625 0.30713 0.31240 0.31893 0.32076 0.32646 0.33298 0.34734 0.35336 0.36557 0.36784 0.36924 0.38013 0.38118 0.38463 0.39471 0.39778 0.39907 0.41462 0.41818 0.42130 0.42897 0.43401 0.43445 0.44417 0.46472 0.48149 0.48179 0.50341 0.51431 0.55645 0.57976 0.57988 0.58614 0.59660 0.59883 0.61486 0.61790 0.62065 0.62669 0.63299 0.64424 0.65854 0.66352 0.66964 0.67105 0.69864 0.73150 0.81036 0.82370 0.82571 0.83504 0.85381 0.88243 0.91119 0.91527 0.92253 0.92278 0.97125 0.98084 0.99202 0.99942 1.00786 1.05848 1.09605 1.10011 1.10799 1.13846 1.14811 1.15056 1.18741 1.24280 1.26503 1.32030 1.33316 1.42251 1.44927 1.47772 1.51328 5.11340 5.12546 5.21692 7.44065 22.30540 22.34322 22.45266 22.49523 22.52784 22.53961 22.57033 22.62049 22.63293 22.64486 22.66459 22.70987 22.76712 31.47553 31.50046 31.56578 191.70175 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 S N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.232395 -0.412626 -0.032571 -0.002063 0.278543 0.021516 -0.189918 -0.778374 -0.355188 0.489606 -0.338385 -0.214144 -0.227703 -0.320352 -0.320346 -0.325681 -0.325681 0.316275 0.302751 0.302744 0.234575 0.245964 0.225233 0.225827 0.241343 0.241344 0.242459 0.242459 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 S N N N C C C C C C C C C C C C C 0.232395 -0.096351 -0.032571 -0.002063 0.278543 0.021516 -0.189918 -0.172879 -0.120614 0.489606 -0.092421 0.011088 -0.001876 -0.079009 -0.079001 -0.083222 -0.083222 0.00000 -1.08588827e+00 -6.12387491e-01 -2.51150018e-05 3.04818803e+02 -1.09232240e+01 1.36883640e+02 -1.76585023e-03 -1.43187161e-03 1.11532511e+02 -6.6880 -0.0021 -0.0019 0.0004 2.8497 4.2763 11.7677 25.5260 41.9956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1.5745 25.5034 41.9502 47.0103 108.6029 112.9234 204.5978 246.4207 259.0666 297.0801 320.5374 367.3251 391.8629 426.5502 465.7746 500.2324 555.5002 565.2864 578.4689 583.8326 612.9271 649.5495 661.1446 662.4275 751.7152 753.8386 767.4957 793.6989 810.1381 842.8788 856.3582 876.0554 884.2921 890.9087 930.6255 934.1921 960.4918 967.9465 975.7806 976.8271 1008.1650 1062.6028 1077.2455 1107.0734 1122.1946 1152.2367 1162.9223 1206.7390 1216.8845 1228.4379 1256.2637 1259.0498 1278.7694 1307.4606 1334.2241 1339.3865 1403.9354 1411.7850 1415.7968 1448.2306 1459.0579 1466.9626 1477.5432 1558.5575 1587.6511 1595.6629 1630.9425 3057.5128 3130.7287 3131.9363 3131.9733 3135.4847 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