Gaussian 09 GINC-KIMIK2032 CBGUSER 000264727 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19759999999985 0 1 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2862.inp" -scrdir="/scratch/" chk=000264727.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264727 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 13 14 14 14 15 16 17 17 12 14 11 24 17 27 8 10 11 9 10 8 13 12 13 9 12 18 19 20 21 15 22 23 16 17 25 26 1.7387 1.8298 1.4142 0.9861 1.4368 0.9805 1.4014 1.4369 1.4779 1.4058 1.3357 1.3703 1.3565 1.3519 1.3814 1.4488 1.4106 1.084 1.1139 1.1138 1.103 1.4271 1.1158 1.1155 1.2077 1.4448 1.1123 1.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 17 8 8 10 9 8 12 4 4 6 5 5 8 4 4 5 2 2 2 4 4 19 1 1 7 6 6 7 1 1 1 15 15 22 3 3 3 16 16 25 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 14 24 27 10 11 11 10 13 13 6 9 9 8 12 12 5 18 18 4 19 20 19 20 20 7 9 9 7 21 21 15 22 23 22 23 23 16 25 26 25 26 26 103.2705 111.826 110.5414 105.8548 126.1618 127.7812 106.0816 113.7289 118.9861 129.799 105.8948 124.304 109.6617 134.2008 116.1374 112.4845 121.1533 126.3621 109.3688 111.2733 103.5699 109.5527 110.4839 112.4445 119.9909 119.7066 120.3025 126.5399 117.3658 116.0942 104.6707 110.6191 110.5953 112.5985 112.6922 105.7695 112.1847 108.4682 102.5674 111.544 112.1064 109.5594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 14 15 14 15 15 16 15 16 16 17 16 17 18 27 18 27 -1 -1 -2 -2 179.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6149 180.2364 179.433 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 14 14 12 12 12 24 24 24 27 27 27 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 9 9 13 13 8 8 13 13 12 12 4 4 6 6 5 5 8 8 1 1 1 22 22 22 23 23 23 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 14 14 14 11 11 11 17 17 17 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 10 10 8 8 13 13 12 12 13 13 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 17 7 9 15 22 23 4 19 20 16 25 26 6 9 6 9 5 18 5 18 2 19 20 2 19 20 8 12 4 18 4 9 7 21 1 9 6 21 5 12 5 12 1 7 1 7 3 25 26 3 25 26 3 25 26 -0.2775 179.7582 -179.2921 -57.7644 59.0809 69.0359 -52.1331 -173.1605 -49.4868 74.1753 -169.9707 -179.114 1.4224 -3.9686 176.5679 -1.5203 178.5802 -176.561 3.5394 -100.4962 21.7101 146.1243 73.5918 -164.2019 -39.7877 0.0395 179.9808 0.9082 -179.1985 -179.0421 0.3333 -0.0837 179.981 -179.9722 -0.0082 -0.0756 179.8604 -0.9585 179.0884 179.5405 -0.4127 0.2542 -179.71 -179.8074 0.2285 97.2463 -24.651 -148.1188 -22.9265 -144.8238 91.7085 -142.5089 95.5937 -27.874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 162 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6563 LenP2D= 21192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.68D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00209 0.00232 0.01074 0.01132 0.01187 0.01415 0.01664 0.01734 0.01884 0.02093 0.02141 0.02368 0.02531 0.03014 0.03309 0.03808 0.04348 0.05054 0.05219 0.05349 0.05526 0.06657 0.07625 0.08839 0.09399 0.10610 0.11808 0.12374 0.13705 0.14293 0.14583 0.15284 0.16004 0.16278 0.16430 0.17889 0.21132 0.22510 0.23140 0.23359 0.24095 0.24937 0.24983 0.25094 0.25256 0.27873 0.28717 0.31966 0.32010 0.32098 0.32211 0.32282 0.32369 0.33400 0.34059 0.34744 0.35519 0.36338 0.38400 0.38777 0.40626 0.41231 0.42184 0.43000 0.43809 0.46163 0.47607 0.49573 0.50490 0.51243 0.51930 0.53796 0.55344 1.00517 RFO step: Lambda=-5.91482980D-08. 1 2 3 0.00127671 0.00000124 0.00000000 0.00000107 0.00000020 0.00000020 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 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 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 3.41212 3.63741 2.71858 1.88992 2.78765 1.87335 2.62962 2.65447 2.80936 2.66002 2.54524 2.57771 2.57960 2.58365 2.58865 2.69999 2.68371 2.05657 2.09561 2.07934 2.06540 2.75034 2.08177 2.08177 2.33406 2.78377 2.09929 2.08471 1.72392 1.88461 1.89679 1.85185 2.13807 2.29326 1.81880 1.95266 2.08597 2.21744 1.84920 2.21624 1.92547 2.34266 2.01497 1.97937 2.12972 2.17409 1.94113 1.95029 1.87369 1.87907 1.89530 1.92406 2.09700 2.10590 2.08029 2.21607 2.03874 2.02836 1.91360 1.86297 1.86048 1.96637 1.96843 1.88608 1.98889 1.93218 1.82063 1.90769 1.92551 1.88505 3.15384 3.12752 3.13739 3.15109 0.00018 -3.13894 3.12236 -1.02599 0.98657 1.06500 -1.03547 3.13607 -0.90827 1.25045 -3.00914 -3.10631 0.01011 0.03354 -3.13323 -0.01295 3.13251 3.13060 -0.00712 -0.86802 1.27403 -2.92607 2.27135 -1.86980 0.21330 -0.00284 3.12414 0.00971 -3.13587 3.13034 0.01905 -0.00596 3.14083 -3.13132 0.00784 -0.00692 3.12950 -0.00477 -3.13476 3.11167 -0.01832 0.01607 -3.12307 -3.14070 0.00334 1.65241 -0.51485 -2.59028 -0.41770 -2.58495 1.62280 -2.55581 1.56012 -0.51531 -0.00004 0.00003 -0.00004 -0.00004 -0.00002 0.00000 -0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00005 0.00007 0.00002 0.00000 0.00001 -0.00009 0.00011 -0.00001 0.00004 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00003 -0.00010 0.00013 -0.00004 0.00002 0.00004 -0.00004 0.00002 0.00001 -0.00001 0.00004 -0.00003 0.00006 0.00004 -0.00010 -0.00013 -0.00001 0.00003 0.00005 0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00005 0.00000 0.00006 -0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00005 -0.00007 0.00001 0.00001 -0.00013 -0.00005 0.00025 0.00026 0.00026 -0.00112 -0.00109 -0.00113 0.00015 0.00015 0.00015 -0.00010 -0.00012 0.00043 0.00041 0.00004 0.00004 -0.00056 -0.00056 0.00146 0.00140 0.00148 0.00214 0.00208 0.00216 -0.00014 -0.00001 0.00006 0.00006 -0.00012 -0.00010 0.00008 0.00003 0.00002 -0.00007 0.00000 0.00005 0.00017 0.00006 0.00014 0.00004 -0.00018 -0.00009 -0.00004 0.00005 -0.00027 -0.00023 -0.00027 -0.00024 -0.00019 -0.00024 -0.00027 -0.00022 -0.00027 -0.00021 0.00019 -0.00013 -0.00002 -0.00005 0.00001 -0.00015 0.00017 0.00010 -0.00006 -0.00005 0.00009 -0.00009 0.00006 0.00005 0.00004 0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00008 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00006 -0.00016 0.00002 -0.00001 0.00013 -0.00012 0.00005 0.00001 -0.00003 0.00001 0.00004 -0.00006 -0.00003 -0.00003 0.00005 -0.00006 -0.00012 0.00018 0.00011 0.00004 -0.00002 0.00009 -0.00005 -0.00017 -0.00001 0.00004 -0.00003 0.00006 0.00005 -0.00011 0.00005 -0.00005 -0.00019 -0.00004 0.00015 0.00007 0.00000 0.00002 0.00004 -0.00005 0.00000 0.00001 0.00007 0.00013 -0.00005 0.00014 -0.00001 0.00040 -0.00058 -0.00063 -0.00067 -0.00039 -0.00060 -0.00039 -0.00010 -0.00015 -0.00011 0.00009 0.00001 0.00019 0.00010 0.00005 0.00013 -0.00006 0.00002 0.00051 0.00068 0.00050 0.00063 0.00080 0.00062 0.00009 0.00005 -0.00009 -0.00017 -0.00011 -0.00001 0.00006 0.00017 0.00025 -0.00016 0.00003 -0.00008 -0.00006 -0.00003 -0.00015 -0.00011 -0.00017 0.00024 -0.00022 0.00019 0.00172 0.00172 0.00180 0.00175 0.00176 0.00183 0.00160 0.00160 0.00168 -0.00016 0.00023 -0.00018 0.00004 -0.00003 0.00001 -0.00014 0.00008 0.00021 -0.00007 0.00000 0.00009 -0.00005 0.00004 0.00002 0.00004 0.00002 -0.00002 0.00006 0.00000 0.00001 -0.00008 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00019 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00007 -0.00005 -0.00003 0.00001 0.00002 0.00000 -0.00008 0.00008 -0.00002 0.00003 0.00001 0.00013 0.00000 -0.00015 0.00000 0.00002 -0.00002 0.00001 0.00005 -0.00006 0.00002 -0.00006 -0.00016 -0.00001 0.00014 0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00002 0.00007 -0.00004 0.00015 -0.00015 0.00036 -0.00033 -0.00037 -0.00040 -0.00151 -0.00169 -0.00152 0.00005 0.00000 0.00003 -0.00001 -0.00011 0.00062 0.00051 0.00009 0.00017 -0.00061 -0.00054 0.00197 0.00208 0.00198 0.00277 0.00288 0.00278 -0.00005 0.00004 -0.00003 -0.00010 -0.00023 -0.00011 0.00014 0.00020 0.00027 -0.00023 0.00003 -0.00004 0.00010 0.00003 0.00000 -0.00007 -0.00035 0.00015 -0.00026 0.00024 0.00144 0.00150 0.00152 0.00152 0.00157 0.00160 0.00133 0.00138 0.00141 3.41197 3.63763 2.71840 1.88997 2.78763 1.87336 2.62947 2.65454 2.80956 2.65995 2.54523 2.57780 2.57955 2.58369 2.58867 2.70003 2.68373 2.05656 2.09567 2.07934 2.06541 2.75026 2.08177 2.08176 2.33404 2.78375 2.09929 2.08471 1.72389 1.88442 1.89682 1.85181 2.13810 2.29327 1.81881 1.95268 2.08598 2.21742 1.84927 2.21619 1.92544 2.34267 2.01500 1.97937 2.12964 2.17417 1.94111 1.95032 1.87370 1.87920 1.89529 1.92390 2.09700 2.10591 2.08027 2.21608 2.03880 2.02830 1.91362 1.86291 1.86032 1.96636 1.96856 1.88614 1.98888 1.93218 1.82066 1.90766 1.92551 1.88506 3.15385 3.12759 3.13735 3.15124 0.00003 -3.13858 3.12203 -1.02636 0.98617 1.06349 -1.03716 3.13455 -0.90822 1.25045 -3.00911 -3.10631 0.00999 0.03416 -3.13271 -0.01286 3.13268 3.12999 -0.00766 -0.86605 1.27611 -2.92409 2.27412 -1.86691 0.21607 -0.00289 3.12418 0.00969 -3.13597 3.13010 0.01894 -0.00583 3.14103 -3.13105 0.00761 -0.00689 3.12947 -0.00467 -3.13473 3.11167 -0.01840 0.01572 -3.12292 -3.14096 0.00358 1.65385 -0.51335 -2.58875 -0.41618 -2.58339 1.62440 -2.55448 1.56150 -0.51390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.005377 0.001277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.464998e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 8 9 10 11 11 13 14 14 14 15 16 17 17 12 14 11 24 17 27 8 10 11 9 10 8 13 12 13 9 12 18 19 20 21 15 22 23 16 17 25 26 1.8056 1.9248 1.4386 1.0001 1.4752 0.9913 1.3915 1.4047 1.4866 1.4076 1.3469 1.3641 1.3651 1.3672 1.3699 1.4288 1.4202 1.0883 1.1089 1.1003 1.093 1.4554 1.1016 1.1016 1.2351 1.4731 1.1109 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 17 8 8 10 9 8 12 4 4 6 5 5 8 4 4 5 2 2 2 4 4 19 1 1 7 6 6 7 1 1 1 15 15 22 3 3 3 16 16 25 1 2 3 4 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 14 24 27 10 11 11 10 13 13 6 9 9 8 12 12 5 18 18 4 19 20 19 20 20 7 9 9 7 21 21 15 22 23 22 23 23 16 25 26 25 26 26 98.7731 107.9801 108.678 106.1034 122.5023 131.3942 104.2094 111.879 119.5172 127.0498 105.9515 126.9812 110.3213 134.2246 115.4495 113.4096 122.0239 124.566 111.2185 111.7435 107.3547 107.6628 108.5925 110.2402 120.149 120.659 119.1918 126.9717 116.8114 116.2162 109.6413 106.7402 106.5977 112.6648 112.7825 108.0643 113.9552 110.7059 104.3145 109.3026 110.3234 108.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 14 15 14 15 16 15 16 17 16 18 27 18 -1 -1 -2 180.7015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1938 179.759 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 14 14 12 12 12 24 24 24 27 27 27 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 9 9 13 13 8 8 13 13 12 12 4 4 6 6 5 5 8 8 1 1 1 22 22 22 23 23 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 14 14 14 14 14 14 14 14 12 12 14 14 14 11 11 11 17 17 17 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 10 10 8 8 13 13 12 12 13 13 9 9 9 9 12 12 12 12 17 17 17 17 17 17 17 17 7 9 15 22 23 4 19 20 16 25 26 6 9 6 9 5 18 5 18 2 19 20 2 19 20 8 12 4 18 4 9 7 21 1 9 6 21 5 12 5 12 1 7 1 7 3 25 26 3 25 26 3 25 0.0103 -179.848 178.8982 -58.7852 56.5263 61.0199 -59.3283 179.6836 -52.0398 71.6453 -172.4112 -177.9783 0.5791 1.9219 -179.5207 -0.742 179.4798 179.3702 -0.408 -49.7336 72.9963 -167.6512 130.1386 -107.1315 12.221 -0.1626 178.9999 0.5564 -179.672 179.3551 1.0916 -0.3417 179.9562 -179.4112 0.4492 -0.3963 179.3073 -0.2732 -179.6085 178.2855 -1.0499 0.9208 -178.9388 -179.949 0.1914 94.676 -29.4985 -148.4119 -23.9325 -148.107 92.9795 -146.4373 89.3882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.19759999999985 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.041608 0.000000 5.593925 12.613062 0.000000 4.996105 2.360186 10.483572 0.000000 3.290872 4.306301 8.559283 2.305838 0.000000 4.584253 3.897502 9.904226 2.509992 3.645411 0.000000 2.683376 5.930104 7.608473 4.111565 3.764674 2.445361 0.000000 4.046167 3.362160 9.552969 1.401373 2.333634 1.370330 2.734232 0.000000 2.728294 4.397441 8.259284 2.274861 1.405783 2.492925 2.396221 1.448810 0.000000 4.572656 3.194853 9.879005 1.436926 1.335706 3.614410 4.523083 2.264702 2.191030 0.000000 6.445027 1.414198 11.940596 1.477906 3.729103 3.154660 5.258649 2.567533 3.716811 2.617451 0.000000 1.738673 5.611062 7.193619 3.585462 2.594425 2.845702 1.351905 2.426822 1.410606 3.588726 4.951416 0.000000 3.965078 5.171639 8.964399 3.645427 4.112385 1.356493 1.381428 2.283399 2.733102 4.476562 4.484558 2.355000 0.000000 1.829784 8.354173 4.804670 6.380592 5.007334 5.297341 2.899375 5.198535 4.147709 6.215771 7.745728 2.798511 4.263132 0.000000 2.589881 9.526768 3.456760 7.526923 5.869905 6.670634 4.309648 6.445461 5.253897 7.161943 8.944526 4.018930 5.681863 1.427121 0.000000 3.565413 10.564980 2.391591 8.560459 6.747505 7.846630 5.509305 7.548575 6.289121 8.070341 10.003355 5.133716 6.884727 2.634797 1.207686 0.000000 4.874342 11.854257 1.436838 9.852704 7.917278 9.265701 6.948791 8.906706 7.598161 9.252196 11.312807 6.513352 8.326093 4.079579 2.652460 1.444809 0.000000 5.449272 3.296502 10.566909 2.202555 2.162375 4.606008 5.602884 3.293173 3.248200 1.083951 2.913771 4.624798 5.540967 7.165064 8.018582 8.853123 9.957946 0.000000 6.744512 2.093789 12.196516 2.127683 4.414997 2.794895 5.144841 2.710129 4.076754 3.484894 1.113947 5.117015 4.141840 7.842505 9.127788 10.242917 11.603753 3.937320 0.000000 7.059629 1.994884 12.431360 2.139329 4.102267 4.111859 6.112493 3.404329 4.370344 2.847592 1.113766 5.681262 5.417352 8.467565 9.601777 10.614249 11.876934 2.783619 1.851677 0.000000 4.796345 5.864097 9.415535 4.585193 5.214925 2.105322 2.113180 3.289865 3.835282 5.530283 5.221322 3.328940 1.103049 4.730960 6.152772 7.357934 8.800100 6.579506 4.690467 6.177051 0.000000 2.455860 8.527386 5.074998 6.473530 5.340688 5.153376 2.778822 5.228706 4.350215 6.463730 7.775013 2.990497 4.033204 1.115846 2.122651 3.234093 4.624251 7.451928 7.742025 8.477862 4.362407 0.000000 2.455266 8.255925 5.521730 6.494335 5.347619 5.170790 2.794100 5.245128 4.361625 6.473823 7.782397 3.001536 4.050286 1.115470 2.123489 3.233153 4.626967 7.457784 7.825312 8.611379 4.378763 1.779303 0.000000 6.880088 0.986137 12.471355 2.650663 4.491402 3.580602 5.577672 3.276445 4.349437 3.592165 2.002352 5.404993 4.765411 8.053345 9.263364 10.327720 11.642985 3.896704 2.350139 2.854610 5.371332 8.253621 7.830772 0.000000 5.041641 11.843008 2.077093 9.900686 7.833106 9.572124 7.364967 9.072043 7.698118 9.162619 11.372285 6.753713 8.743615 4.609291 3.234523 2.122502 1.112318 9.775553 11.764757 11.889200 9.318351 5.299025 5.155057 11.669160 0.000000 5.649415 12.569763 2.000675 10.637080 8.778735 9.882102 7.505019 9.625841 8.369034 10.107812 12.078522 7.210551 8.861556 4.616101 3.240297 2.130874 1.114225 10.848559 12.326984 12.703780 9.236254 5.145105 4.955753 12.288826 1.818953 0.000000 5.213454 12.140696 0.980468 9.950480 8.010745 9.498108 7.297513 9.080785 7.779045 9.308895 11.403415 6.796077 8.633864 4.645251 3.413952 2.539515 2.003610 9.964819 11.676087 11.829929 9.147068 4.839410 5.511471 12.065715 2.445080 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2.477919 7.905158 5.202376 6.398807 5.341074 5.082349 2.706211 5.139290 4.318846 6.435539 7.634911 2.946870 3.942078 1.101627 2.137164 3.273427 4.692850 7.434383 7.734209 8.497196 4.261792 0.000000 2.475877 7.642266 5.656283 6.370205 5.319356 5.042323 2.670265 5.110877 4.296253 6.407494 7.606082 2.923275 3.899450 1.101625 2.138585 3.277138 4.704082 7.404732 7.935663 8.421299 4.212916 1.783195 0.000000 6.590777 1.000105 12.243778 2.602120 4.673282 2.215680 4.586991 2.649384 4.032554 3.957629 1.989488 4.830125 3.454454 7.386484 8.805443 10.020400 11.474203 4.598906 2.371455 2.883387 3.829568 7.269756 7.034766 0.000000 5.289025 12.131055 2.137526 10.307699 8.380251 9.766683 7.457180 9.365270 8.080779 9.722263 11.758614 6.997457 8.818759 4.651927 3.247539 2.118022 1.110894 10.412503 12.119845 12.331802 9.285412 5.333890 5.169955 11.730178 0.000000 5.886188 12.501757 2.048859 10.883667 9.197370 9.939628 7.516824 9.780988 8.639293 10.509399 12.270160 7.380238 8.822064 4.669217 3.265841 2.125064 1.103178 11.318024 12.576995 12.962061 9.084125 5.188895 5.010927 11.974977 1.791287 0.000000 5.497986 12.354293 0.991333 10.392510 8.551082 9.781521 7.491433 9.427881 8.195673 9.866533 11.811847 7.102167 8.818226 4.790289 3.527409 2.618130 2.023733 10.579393 11.953054 12.450744 9.246641 4.990183 5.647572 11.898717 2.474510 2.877590 0.000000 1.4908122 0.1399949 0.1302145 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 40856 LenC2= 6519 LenP2D= 21040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.74D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1153.19601166774 -1153.18121770297 0.014793964768 -1153.39415078835 -0.212933085381 -1153.40327608225 -0.009125293905 -1153.42891946372 -0.025643381469 -1153.43180943504 -0.002889971322 -1153.43214779458 -0.000338359540 -1153.43216695212 -0.000019157538 -1153.43217285558 -0.000005903460 -1153.43218086545 -0.000008009865 -1153.43218064177 0.000000223676 -1153.43218100276 -0.000000360986 -1153.43218118259 -0.000000179831 -1153.43218121434 -0.000000031751 -1153.43218121601 -0.000000001669 -1153.43218121605 -0.000000000039 -1153.43218121608 -0.000000000029 -1153.43218121607 0.000000000010 -1153.43218122 18 1.149444777664e+03 -5.094273654293e+03 1.598804006975e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29078392e+00 -2.11297222e-01 4.94928603e-02 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 16 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.005808809 0.034834640 -0.005387769 -0.017955046 0.003518633 -0.022788927 0.020227672 0.000302451 0.020428814 0.008997423 0.004052155 0.006217234 0.007583648 0.004717482 -0.002505223 -0.011906193 0.006448055 0.000401783 -0.008644136 -0.018108542 0.003427552 0.016395374 -0.001604802 0.001202989 -0.028256394 0.000429119 0.002090255 -0.006432758 -0.021091523 0.006369998 0.003673016 0.003195586 0.007682760 -0.013193455 -0.003093190 0.001510148 0.008740473 0.001024667 -0.001331770 -0.007192154 -0.033435296 0.005801264 -0.018256518 -0.017479091 0.003621149 0.029338646 0.011768970 -0.011778263 0.014109473 0.003798877 -0.012278716 -0.000638614 0.002696956 -0.000379704 0.006590014 0.006165871 0.003337111 0.007045140 -0.007929185 0.001189900 -0.000257846 0.006542710 -0.000881550 -0.000760655 0.005072686 -0.005546734 0.000265118 0.006249856 0.003914873 0.000564287 -0.002835919 -0.000793056 -0.002822728 -0.003846814 -0.005727013 -0.007770098 0.004309555 -0.002576415 -0.005252498 0.004296094 0.004779310 0.034834640 0.010928152 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1153.44876493306 -1153.44879900068 -0.000034067621 -1153.44879757160 0.000001429075 -1153.44883299775 -0.000035426146 -1153.44883292348 0.000000074272 -1153.44883310856 -0.000000185082 -1153.44883327292 -0.000000164365 -1153.44883330261 -0.000000029685 -1153.44883330346 -0.000000000852 -1153.44883330349 -0.000000000034 -1153.44883330353 -0.000000000034 -1153.44883330 11 1.148980880329e+03 -5.077537095845e+03 1.590599348516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.115419 -18.781940 -18.769344 -14.087776 -14.037656 -14.026664 -14.023874 -10.016531 -10.000763 -10.000376 -9.994169 -9.988387 -9.976694 -9.965152 -9.961803 -9.928866 -9.923901 -7.716187 -5.739352 -5.733982 -5.726060 -0.989357 -0.954400 -0.935246 -0.923444 -0.859163 -0.829676 -0.761364 -0.734073 -0.705799 -0.679313 -0.661087 -0.626393 -0.614051 -0.605041 -0.552217 -0.528013 -0.497949 -0.487602 -0.484731 -0.466440 -0.451387 -0.436962 -0.431202 -0.423047 -0.421728 -0.415542 -0.404639 -0.400561 -0.389611 -0.371768 -0.336949 -0.320890 -0.316666 -0.304271 -0.286354 -0.264418 -0.260980 -0.258258 -0.251821 -0.247035 -0.242524 -0.229321 -0.224610 -0.216533 -0.097259 -0.066730 -0.045530 -0.033043 -0.022843 -0.000011 0.039352 0.053154 0.065299 0.070896 0.075214 0.083127 0.090122 0.093858 0.111152 0.117138 0.127658 0.130099 0.139031 0.149244 0.157201 0.164267 0.183334 0.185922 0.193995 0.198904 0.203114 0.210775 0.216762 0.226922 0.236853 0.241075 0.249713 0.259793 0.263234 0.263752 0.267775 0.276702 0.281650 0.290123 0.298477 0.303587 0.313368 0.317136 0.335707 0.341754 0.348118 0.358696 0.363240 0.366742 0.384826 0.392288 0.406338 0.415247 0.438793 0.448455 0.458715 0.477401 0.489318 0.521953 0.535347 0.548528 0.555299 0.564298 0.574516 0.587818 0.593314 0.607116 0.611979 0.632928 0.640158 0.654836 0.656598 0.687159 0.705876 0.725831 0.742914 0.768626 0.783615 0.800242 0.806336 0.825519 0.828125 0.846152 0.850215 0.855598 0.887716 0.902623 0.917844 0.933754 0.965713 0.982959 0.992012 1.012881 1.025394 1.056634 1.065609 1.078987 1.093976 1.107632 1.140404 1.153690 1.175340 1.196374 1.210888 1.273358 1.361018 1.410016 1.418917 1.471318 1.574380 1.610862 5.102014 5.132159 5.244265 7.449137 22.330185 22.346895 22.426308 22.456650 22.473959 22.547770 22.569826 22.620894 22.701794 22.812556 31.449238 31.492121 31.509462 31.531224 41.460943 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1.643203 1.618863 1.855598 1.795984 1.502525 1.963115 1.458206 1.801971 2.153428 1.624235 2.423766 2.034036 2.303494 1.859342 2.074008 3.085204 2.622786 2.650729 1.833280 2.792428 2.646145 2.739279 2.372064 2.612007 2.309780 2.224893 2.374476 2.247011 2.328777 2.307970 2.467300 2.328816 2.079256 2.148519 2.541650 2.403591 2.598908 2.645511 2.682985 2.746788 2.742149 2.835146 2.925068 2.766273 2.763465 2.931263 2.779890 3.327803 2.778527 2.955749 2.577246 2.749044 2.947847 2.707962 2.574865 2.905159 2.581706 2.698977 3.108868 2.788397 2.769853 3.571538 2.914032 2.826076 2.773737 3.963347 4.074293 3.957291 4.306070 4.776103 4.770652 13.838291 13.877574 13.870308 29.784757 57.404157 57.385359 57.400554 57.392000 57.397066 57.392485 57.404083 57.372081 57.393719 57.443538 80.073832 80.071235 80.070094 80.069147 105.853168 105.852226 495.288766 1.148980880329D+03 PT3350.900S Tue Mar 6 00:54:03 2018 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 S 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 0.74111 1.22724 0.97920 1.00624 1.09546 0.86214 1.78852 1.79567 1.80956 0.21226 0.21119 0.20917 0.57413 0.66592 0.84100 0.28865 0.51173 0.88141 1.13234 0.85949 0.94752 0.90486 1.23942 1.02771 1.17659 0.47994 0.23996 0.41736 1.13241 0.85944 0.95249 0.90443 1.17343 1.26619 0.98330 0.44928 0.46170 0.24488 1.15924 0.83093 0.83479 0.69795 0.98495 0.97838 1.11966 0.07489 0.07391 0.41390 1.15986 0.83021 0.89426 0.77437 0.99419 1.02137 0.87634 0.04705 0.16477 0.28955 1.15973 0.83035 0.88268 0.74764 1.08715 0.96114 0.88791 0.20529 0.01524 0.31187 1.15970 0.83037 0.87935 0.75281 1.08394 0.98149 0.87577 0.14771 -0.01064 0.31094 1.17428 0.81404 0.76913 0.24663 0.87529 0.88449 0.83723 0.04997 -0.04751 0.20901 1.17425 0.81393 0.75833 0.36353 0.91757 0.85784 0.85036 -0.15050 0.06632 0.21702 1.17443 0.81417 0.78213 0.43506 0.87825 0.87599 0.80578 0.12155 0.12293 0.20866 1.17443 0.81431 0.75452 0.61969 0.78138 0.88865 0.89563 0.09474 0.14072 0.12865 1.17442 0.81396 0.74918 0.68529 0.90043 0.88482 0.77163 0.05986 0.05253 0.25055 1.17446 0.81422 0.78307 0.47171 0.83422 0.96689 0.75615 0.20784 0.15697 0.20296 1.17428 0.81421 0.72285 0.79722 0.83801 0.84394 0.98614 0.08439 0.13326 0.30370 1.17447 0.81390 0.74412 0.31519 0.93105 0.84195 0.77920 -0.01714 0.19529 0.16603 1.17453 0.81382 0.75114 0.35584 0.93064 0.78478 0.82300 -0.01654 0.17125 0.22622 1.17436 0.81428 0.74446 0.63369 0.85046 0.97729 0.78449 0.11848 0.21851 0.07510 0.51056 0.21431 0.51191 0.25477 0.51502 0.25188 0.51462 0.23177 0.50105 0.18584 0.50045 0.18500 0.46695 0.14744 0.50860 0.26601 0.50870 0.24427 0.48738 0.16716 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 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.299394 -0.425198 -0.427549 -0.168590 -0.051985 -0.088997 -0.011437 0.187435 0.131338 -0.218960 -0.292737 -0.342649 -0.368476 -0.698018 0.055939 -0.014688 -0.391128 0.275131 0.233321 0.233100 0.253608 0.313112 0.314549 0.385611 0.225382 0.247028 0.345461 0.00000 -1.02199407e+00 1.67569946e-01 4.28598340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5976 0.4259 1.0894 2.8489 -113.8724 -102.4920 -105.3530 -3.7887 -14.8584 2.3551 -6.6333 4.7472 1.8861 -3.7887 -14.8584 2.3551 -176.5337 -36.7680 13.8991 -25.5674 89.3668 5.2199 12.0728 -8.0409 2.2408 7.2120 -10826.6595 -845.9083 -195.1765 -53.4188 -690.0144 14.2677 -13.5525 74.5799 -14.0056 -1442.6243 -1465.8630 -185.2851 63.3219 33.5988 30.7665 0 -1153.4488333 7.246E-9 2.417E-5 -4.9316904,3.5293937,1.4022967,-2.8168096,-11.0468902,1.7509923 C01 [X(C10H10N4O2S1)] -1.0219941 0.1675699 0.4285983 @ -0.000056872 0.000004965 -0.000011693 0.000006780 -0.000014816 0.000021293 -0.000014601 -0.000009737 -0.000021551 0.000001587 -0.000051066 0.000016734 -0.000012575 -0.000024823 -0.000010119 0.000006952 -0.000038923 -0.000017009 0.000021071 -0.000023664 -0.000015364 -0.000038804 0.000089475 -0.000004424 0.000013611 0.000009481 0.000003256 0.000056502 0.000037171 -0.000002847 0.000030837 -0.000031165 -0.000027439 0.000042635 0.000050218 0.000038754 -0.000044239 0.000010853 -0.000001150 0.000062206 -0.000029197 -0.000018772 -0.000002938 0.000000044 0.000004089 -0.000024352 -0.000015464 0.000011438 0.000010937 0.000005265 0.000007356 -0.000009412 -0.000012984 0.000010757 -0.000021870 -0.000004584 0.000005382 -0.000000234 -0.000011134 -0.000003310 0.000009350 -0.000008782 -0.000008365 0.000004125 0.000010962 0.000004669 -0.000011648 0.000009459 -0.000000483 -0.000024676 0.000040508 0.000014532 -0.000003532 0.000006612 0.000007741 -0.000001482 -0.000000058 -0.000007153 0.000000643 0.000001385 0.000003678 240.19759999999985 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000264727 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19759999999985 0 1 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3827.inp" -scrdir="/scratch/" chk=000264727-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 000264727 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 32 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000026 0.089694 0.020679 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.684082e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.5080228711 198 460 198 65 65 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 27 27 27 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 0 240.19759999999985 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.950058 0.000000 5.893128 12.738311 0.000000 5.055411 2.414086 10.881725 0.000000 3.367049 4.595755 9.090009 2.300123 0.000000 4.671448 2.945925 10.122328 2.466642 3.647302 0.000000 2.758492 5.248783 7.753114 4.075560 3.777162 2.447271 0.000000 4.100712 2.954907 9.852815 1.391533 2.328022 1.364063 2.702685 0.000000 2.809318 4.253576 8.650123 2.251790 1.407622 2.499368 2.404187 1.428773 0.000000 4.651316 3.654015 10.413744 1.404682 1.346880 3.566352 4.502264 2.234689 2.173992 0.000000 6.492438 1.438609 12.293548 1.486647 3.751159 3.016995 5.160507 2.523820 3.684548 2.635322 0.000000 1.805618 5.265312 7.474740 3.567826 2.605148 2.866160 1.367207 2.408753 1.420156 3.583819 4.905130 0.000000 4.034554 4.248593 9.080986 3.605824 4.114854 1.365064 1.369855 2.260935 2.735206 4.438272 4.361314 2.364578 0.000000 1.924833 7.949511 4.940396 6.400725 5.111705 5.292702 2.877428 5.195765 4.210761 6.294893 7.715721 2.832916 4.220133 0.000000 2.776061 9.330903 3.566474 7.682100 6.142306 6.732479 4.330760 6.549350 5.443613 7.412266 9.050116 4.145797 5.675196 1.455418 0.000000 3.805227 10.522718 2.471997 8.817665 7.142277 7.960407 5.565426 7.731281 6.567554 8.449478 10.213392 5.322603 6.909978 2.690497 1.235131 0.000000 5.146606 11.953833 1.475163 10.197095 8.409367 9.426017 7.037832 9.155571 7.946128 9.739826 11.615625 6.749899 8.383046 4.163512 2.708152 1.473105 0.000000 5.523185 4.086636 11.166568 2.186041 2.159103 4.561377 5.586353 3.272918 3.232073 1.088292 2.971055 4.621185 5.507222 7.257910 8.298867 9.278996 10.510138 0.000000 6.833194 2.116922 12.471143 2.107205 4.261242 3.173972 5.360510 2.894434 4.090707 3.233598 1.108949 5.217217 4.484282 7.965348 9.318981 10.493098 11.904109 3.576587 0.000000 7.127235 2.055408 12.963417 2.112815 4.071991 4.065131 6.088502 3.396972 4.345396 2.775311 1.100341 5.672822 5.387378 8.503829 9.781365 10.906626 12.270968 2.690265 1.812404 0.000000 4.853930 4.747899 9.432062 4.532967 5.206952 2.098542 2.096156 3.259294 3.827516 5.477709 5.069396 3.330477 1.092961 4.655348 6.078261 7.293555 8.752510 6.530773 5.098532 6.134307 0.000000 2.477919 7.905157 5.202377 6.398807 5.341075 5.082349 2.706211 5.139290 4.318846 6.435539 7.634912 2.946870 3.942078 1.101627 2.137165 3.273428 4.692850 7.434384 7.734209 8.497196 4.261792 0.000000 2.475877 7.642265 5.656283 6.370205 5.319357 5.042323 2.670265 5.110877 4.296252 6.407494 7.606082 2.923275 3.899450 1.101625 2.138584 3.277139 4.704081 7.404732 7.935663 8.421299 4.212916 1.783195 0.000000 6.590777 1.000105 12.243778 2.602120 4.673282 2.215680 4.586991 2.649384 4.032555 3.957629 1.989488 4.830126 3.454454 7.386485 8.805443 10.020401 11.474203 4.598907 2.371455 2.883387 3.829568 7.269756 7.034766 0.000000 5.289026 12.131055 2.137527 10.307699 8.380252 9.766683 7.457181 9.365270 8.080779 9.722264 11.758615 6.997458 8.818759 4.651927 3.247539 2.118021 1.110894 10.412504 12.119846 12.331802 9.285412 5.333891 5.169955 11.730179 0.000000 5.886188 12.501757 2.048858 10.883666 9.197370 9.939628 7.516824 9.780988 8.639293 10.509399 12.270160 7.380237 8.822063 4.669217 3.265840 2.125063 1.103178 11.318024 12.576995 12.962061 9.084124 5.188895 5.010926 11.974977 1.791286 0.000000 5.497987 12.354293 0.991333 10.392510 8.551082 9.781521 7.491434 9.427881 8.195673 9.866534 11.811848 7.102167 8.818226 4.790290 3.527410 2.618130 2.023733 10.579393 11.953055 12.450744 9.246641 4.990184 5.647572 11.898717 2.474510 2.877590 0.000000 C10H10N4O2S 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 0 240.19759999999985 AuxInfo=1/0/N:16,15,17,14,13,10,11,9,8,12,6,7,5,4,3,2,1/CRV:1.2,2.2,5.3,6.3,8.3,9.3,10.3,11.2,12.2,13.2/rA:27SOONN2N2N2C3C3C3CC3C3CC2C2CHHHHHHHHHH/rB:;;;;;;s4s6;s5s8;s4s5;s2s4;s1s7s9;s6s7;s1;s14;s15;s3s16;s10;s11;s11;s13;s14;s14;s2;s17;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4908121 0.1399949 0.1302145 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= 8001 NPrTT= 40856 LenC2= 6519 LenP2D= 21040. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.74D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1153.22433951902 -1153.19737707727 0.026962441748 -1153.41599807088 -0.218620993604 -1153.41669181779 -0.000693746915 -1153.44569937652 -0.029007558727 -1153.44840180983 -0.002702433314 -1153.44878592234 -0.000384112505 -1153.44880366669 -0.000017744351 -1153.44880846276 -0.000004796073 -1153.44882393248 -0.000015469721 -1153.44882268150 0.000001250985 -1153.44882434719 -0.000001665689 -1153.44882434443 0.000000002762 -1153.44882437128 -0.000000026857 -1153.44882437230 -0.000000001015 -1153.44882437236 -0.000000000059 -1153.44882437239 -0.000000000035 -1153.44882437 17 1.148980929249e+03 -5.077537200489e+03 1.590599423997e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023034. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.03D-14 1.19D-09 XBig12= 6.20D+02 1.63D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.03D-14 1.19D-09 XBig12= 2.63D+02 2.38D+00. 81 vectors produced by pass 2 Test12= 1.03D-14 1.19D-09 XBig12= 1.14D+00 1.12D-01. 81 vectors produced by pass 3 Test12= 1.03D-14 1.19D-09 XBig12= 9.83D-04 2.31D-03. 69 vectors produced by pass 4 Test12= 1.03D-14 1.19D-09 XBig12= 1.42D-07 3.09D-05. 15 vectors produced by pass 5 Test12= 1.03D-14 1.19D-09 XBig12= 1.57D-11 3.68D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.19D-09 XBig12= 2.37D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.654 -1.684 149.764 7.590 1.601 80.748 501.136 13.948 323.869 17.185 9.243 127.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1259.500S Tue Mar 6 00:59:26 2018 -88.11542 -18.78194 -18.76934 -14.08777 -14.03766 -14.02667 -14.02387 -10.01653 -10.00076 -10.00038 -9.99417 -9.98839 -9.97670 -9.96515 -9.96180 -9.92887 -9.92390 -7.71618 -5.73935 -5.73398 -5.72606 -0.98936 -0.95440 -0.93525 -0.92344 -0.85916 -0.82968 -0.76136 -0.73407 -0.70580 -0.67931 -0.66109 -0.62639 -0.61405 -0.60504 -0.55222 -0.52801 -0.49795 -0.48760 -0.48473 -0.46644 -0.45139 -0.43696 -0.43120 -0.42305 -0.42173 -0.41554 -0.40464 -0.40056 -0.38961 -0.37177 -0.33695 -0.32089 -0.31667 -0.30427 -0.28635 -0.26442 -0.26098 -0.25826 -0.25182 -0.24703 -0.24252 -0.22932 -0.22461 -0.21653 -0.09726 -0.06673 -0.04553 -0.03304 -0.02284 -0.00001 0.03935 0.05316 0.06530 0.07089 0.07521 0.08312 0.09013 0.09386 0.11115 0.11713 0.12766 0.13010 0.13903 0.14924 0.15720 0.16426 0.18333 0.18593 0.19399 0.19890 0.20311 0.21076 0.21676 0.22692 0.23686 0.24107 0.24969 0.25979 0.26324 0.26374 0.26777 0.27671 0.28165 0.29012 0.29846 0.30358 0.31337 0.31716 0.33570 0.34176 0.34811 0.35868 0.36324 0.36674 0.38481 0.39229 0.40635 0.41524 0.43879 0.44845 0.45872 0.47740 0.48931 0.52195 0.53534 0.54853 0.55530 0.56430 0.57452 0.58782 0.59332 0.60712 0.61198 0.63292 0.64016 0.65484 0.65660 0.68717 0.70588 0.72583 0.74291 0.76864 0.78362 0.80024 0.80634 0.82551 0.82812 0.84615 0.85022 0.85560 0.88771 0.90262 0.91784 0.93375 0.96571 0.98296 0.99201 1.01289 1.02540 1.05664 1.06561 1.07898 1.09398 1.10762 1.14040 1.15370 1.17533 1.19638 1.21089 1.27336 1.36101 1.41000 1.41892 1.47132 1.57438 1.61086 5.10201 5.13216 5.24427 7.44914 22.33018 22.34689 22.42631 22.45665 22.47396 22.54777 22.56982 22.62089 22.70180 22.81256 31.44924 31.49212 31.50946 31.53122 41.46095 41.46478 191.70842 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 S O O N N N N C C C C C C C C C C H H H H H H H H H H 0.299428 -0.425187 -0.427551 -0.168560 -0.051993 -0.088959 -0.011396 0.187366 0.131385 -0.218993 -0.292748 -0.342723 -0.368478 -0.698049 0.055954 -0.014694 -0.391131 0.275164 0.233319 0.233099 0.253598 0.313115 0.314556 0.385611 0.225385 0.247023 0.345461 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 O O N N N N C C C C C C C C C C 0.299428 -0.039577 -0.082090 -0.168560 -0.051993 -0.088959 -0.011396 0.187366 0.131385 0.056171 0.173669 -0.342723 -0.114880 -0.070378 0.055954 -0.014694 0.081277 0.00000 1.02483949e+00 -1.93681317e-01 4.10220225e-01 2.90654319e+02 -1.68408050e+00 1.49764314e+02 7.59002180e+00 1.60054853e+00 8.07482291e+01 -8.5861 -5.0121 -1.2131 0.0009 0.0016 0.0016 11.5169 16.2076 45.2596 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4731 16.0848 45.2546 52.7545 66.6827 91.0508 114.7103 131.7299 152.6753 181.2058 204.1397 242.7359 255.0122 282.7745 293.9175 339.4728 393.5887 414.1100 440.4401 500.6955 518.9072 535.6304 559.7386 599.4385 628.1023 640.2039 662.7389 669.5716 734.9712 759.8076 791.3494 821.4835 835.4206 874.0343 907.3790 923.7633 929.3674 974.2241 988.1192 1016.1940 1090.9190 1124.3488 1137.6430 1164.9962 1171.2799 1175.7863 1187.4072 1235.5806 1245.0156 1285.4640 1294.3451 1298.6854 1321.5153 1347.7295 1370.1584 1371.6653 1391.7985 1400.7528 1416.7751 1442.8306 1452.8630 1475.7890 1526.1214 1545.1307 2272.6545 2959.3040 2982.7955 3039.0502 3066.5420 3104.8226 3108.1423 3177.3806 3233.9731 3419.1762 3561.3320 6.1470 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