Gaussian 09 GINC-KIMIK2030 CBGUSER 000107754 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 122.0617 -1 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15874.inp" -scrdir="/scratch/" chk=000107754.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000107754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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 1 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 4 5 4 6 7 5 8 10 11 9 12 13 14 15 16 17 18 19 1.4279 1.236 1.4942 1.4641 1.4645 1.4743 1.5166 1.0967 1.0963 1.5166 1.0964 1.0967 1.0955 1.094 1.0956 1.0942 1.0952 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 1 1 3 2 3 3 3 8 8 10 3 3 3 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 3 5 5 4 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 117.1581 114.8486 109.8876 121.1083 117.7783 121.1115 113.1983 110.1388 111.2553 109.8195 109.0776 108.6881 107.7936 110.1435 109.845 111.2074 108.7323 109.0393 107.8072 111.4708 112.7348 109.5967 108.5371 107.3405 106.9202 112.8603 111.6631 109.4085 108.8465 106.68 107.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 3 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 5 1 5 8 10 11 8 10 11 9 12 13 9 12 13 2 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -60.5015 120.0026 70.7148 -108.7811 -46.5452 74.5319 -166.2108 179.9967 -58.9262 60.3311 45.3702 165.1094 -75.6301 179.9933 -60.2675 58.9931 -179.5197 -0.0075 -54.6525 67.7062 -173.3377 -177.0234 -54.6648 64.2913 65.6974 -171.9439 -52.9879 -67.9655 55.0369 173.4275 171.6228 -65.3748 53.0159 54.3239 177.3263 -64.2831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2701 LenP2D= 9822. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 5.94D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00409 0.00492 0.00572 0.00729 0.01705 0.02582 0.03077 0.04434 0.04543 0.05374 0.05654 0.05673 0.05707 0.05817 0.05907 0.09198 0.09276 0.12293 0.12576 0.13638 0.14991 0.15766 0.15998 0.16084 0.16196 0.16387 0.17438 0.20697 0.21810 0.22481 0.25345 0.26838 0.28047 0.30587 0.31695 0.33258 0.34080 0.34099 0.34143 0.34164 0.34243 0.34359 0.34381 0.34691 0.35230 0.36447 0.38207 0.42742 0.44770 0.72860 RFO step: Lambda=-1.44542446D-08. 1 2 0.00103663 0.00000069 0.00000060 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.55914 2.51582 2.88700 2.81632 2.81776 2.60705 2.90499 2.11011 2.09821 2.90563 2.09845 2.11240 2.08708 2.08535 2.09390 2.08537 2.08559 2.09408 1.87269 1.87410 1.94868 2.03450 2.14216 2.10652 2.04358 1.93397 1.93685 1.85903 1.91545 1.92300 1.89449 1.93531 1.86298 1.93243 1.92096 1.92260 1.88813 1.92322 1.91335 1.93350 1.88495 1.91057 1.89742 1.91899 1.92177 1.93158 1.87526 1.89925 1.91600 -0.94293 2.19501 1.15421 -1.99103 -1.11226 1.02041 3.07930 3.12192 -1.02860 1.03030 1.15192 -3.03895 -0.98772 -3.08311 -0.99080 1.06043 -3.12233 0.02314 -0.94820 1.12406 -3.06511 -3.09331 -1.02105 1.07296 1.10472 -3.10621 -1.01220 -1.10278 0.96018 3.08169 3.12307 -1.09716 1.02435 1.04256 3.10552 -1.05616 -0.00003 -0.00004 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 -0.00009 0.00000 0.00006 0.00005 0.00003 -0.00001 0.00000 -0.00001 -0.00006 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00005 -0.00019 0.00000 -0.00004 0.00001 0.00004 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00006 -0.00003 0.00006 -0.00015 0.00003 0.00001 0.00008 0.00001 0.00008 0.00001 -0.00002 -0.00003 -0.00005 0.00000 0.00010 0.00002 0.00004 -0.00003 -0.00012 -0.00059 -0.00054 -0.00072 -0.00067 -0.00008 -0.00011 -0.00006 0.00019 0.00015 0.00021 0.00100 0.00106 0.00111 0.00082 0.00088 0.00093 -0.00018 -0.00024 0.00024 0.00027 0.00027 0.00029 0.00032 0.00032 0.00022 0.00025 0.00025 0.00073 0.00084 0.00077 0.00065 0.00077 0.00069 0.00053 0.00064 0.00057 -0.00002 0.00003 -0.00018 0.00002 0.00008 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00005 0.00010 -0.00005 0.00005 -0.00004 -0.00002 0.00000 -0.00005 0.00002 -0.00004 0.00001 0.00007 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00007 -0.00002 -0.00008 -0.00004 -0.00001 0.00000 0.00006 0.00006 -0.00004 -0.00005 0.00003 -0.00004 0.00004 0.00005 0.00042 0.00019 0.00038 0.00016 0.00052 0.00051 0.00049 0.00046 0.00045 0.00044 0.00037 0.00036 0.00032 0.00034 0.00033 0.00029 0.00001 0.00024 0.00052 0.00045 0.00050 0.00052 0.00045 0.00050 0.00048 0.00041 0.00046 0.00008 -0.00002 0.00003 0.00010 0.00000 0.00005 0.00007 -0.00004 0.00002 -0.00002 -0.00007 -0.00019 0.00008 0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00010 -0.00005 0.00001 -0.00003 0.00002 0.00000 -0.00008 -0.00001 -0.00004 0.00001 0.00006 0.00006 -0.00005 0.00005 -0.00019 0.00005 0.00009 0.00006 -0.00007 0.00004 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00005 0.00005 0.00000 0.00000 -0.00007 -0.00017 -0.00035 -0.00034 -0.00051 0.00045 0.00040 0.00044 0.00065 0.00060 0.00064 0.00137 0.00142 0.00142 0.00116 0.00122 0.00122 -0.00017 0.00001 0.00076 0.00072 0.00076 0.00082 0.00078 0.00082 0.00070 0.00066 0.00071 0.00081 0.00082 0.00080 0.00075 0.00076 0.00074 0.00060 0.00061 0.00059 2.55912 2.51575 2.88682 2.81639 2.81789 2.60705 2.90499 2.11011 2.09820 2.90562 2.09843 2.11238 2.08708 2.08536 2.09390 2.08537 2.08559 2.09409 1.87259 1.87400 1.94863 2.03450 2.14213 2.10654 2.04358 1.93389 1.93684 1.85900 1.91546 1.92307 1.89454 1.93526 1.86303 1.93224 1.92100 1.92269 1.88819 1.92315 1.91339 1.93350 1.88493 1.91060 1.89743 1.91895 1.92183 1.93164 1.87527 1.89925 1.91593 -0.94311 2.19467 1.15387 -1.99154 -1.11182 1.02080 3.07974 3.12257 -1.02799 1.03094 1.15329 -3.03753 -0.98630 -3.08195 -0.98958 1.06165 -3.12251 0.02315 -0.94744 1.12478 -3.06435 -3.09249 -1.02027 1.07379 1.10542 -3.10554 -1.01149 -1.10197 0.96100 3.08249 3.12383 -1.09639 1.02509 1.04316 3.10612 -1.05557 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000009 0.003711 0.001037 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.246715e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 6 6 6 7 7 7 8 8 8 9 9 9 4 5 4 6 7 5 8 10 11 9 12 13 14 15 16 17 18 19 1.3542 1.3313 1.5277 1.4903 1.4911 1.3796 1.5373 1.1166 1.1103 1.5376 1.1104 1.1178 1.1044 1.1035 1.108 1.1035 1.1036 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 1 1 3 2 3 3 3 8 8 10 3 3 3 9 9 12 6 6 6 14 14 15 7 7 7 17 17 18 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 6 7 7 3 5 5 4 8 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 107.2974 107.3779 111.6513 116.568 122.7368 120.6949 117.0884 110.8082 110.9733 106.5148 109.7474 110.1799 108.5461 110.8853 106.741 110.7199 110.0626 110.1568 108.1821 110.1926 109.6268 110.7813 107.9995 109.4674 108.7139 109.9498 110.1096 110.6716 107.4447 108.8191 109.7787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 4 4 4 7 7 7 4 4 4 6 6 6 1 3 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 5 1 5 8 10 11 8 10 11 9 12 13 9 12 13 2 2 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -54.026 125.7651 66.1313 -114.0776 -63.728 58.4649 176.4309 178.8728 -58.9342 59.0317 66.0002 -174.119 -56.5924 -176.6491 -56.7684 60.7582 -178.8964 1.3257 -54.3276 64.4041 -175.6179 -177.2334 -58.5016 61.4763 63.2958 -177.9725 -57.9945 -63.1844 55.0141 176.5678 178.9389 -62.8626 58.6911 59.7344 177.9329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.557522 0.000000 2.544810 2.737013 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-0.01554 -0.05353 -0.00359 -0.18185 0.08733 -0.00357 0.05599 0.18251 0.16371 0.35200 -0.20927 -0.06722 -0.15501 0.02934 -0.10966 0.62291 0.74942 -0.14685 0.14347 -0.10910 0.54192 0.51647 -0.22051 -0.56173 0.21664 -0.14172 -0.07013 0.03046 0.01643 0.00970 0.00644 0.00475 0.00872 0.00458 -0.00080 -0.00002 0.00109 0.00000 0.00001 0.00094 0.00098 0.00033 0.00036 0.00028 0.00047 0.00367 -0.00335 -0.01077 0.00448 -0.00298 0.00904 0.01226 -0.01340 -0.02744 0.00521 0.04787 -0.00929 0.00040 -0.02296 0.12536 -0.09076 -0.03892 0.02343 -0.17065 -0.02787 0.11135 -0.06089 0.01893 0.00582 -0.03125 0.04716 0.02359 0.01137 0.07797 0.11262 -0.12605 0.30771 -0.40182 -0.12469 -0.23135 1.28054 -0.48917 -0.70603 0.27297 0.73877 0.07612 1.42691 0.04947 0.22729 -0.46786 -0.05697 0.27018 0.01961 -0.16709 -0.41583 -0.08434 0.66213 0.54472 0.32444 -0.35537 -0.28668 -0.35956 0.18242 -0.06685 0.51336 0.16129 -0.05009 -0.32074 -0.45796 0.04583 0.19933 -0.19784 0.98687 -0.88544 -0.07193 0.20251 0.35015 0.08541 -0.76891 -0.74320 0.50508 0.39365 0.66666 0.22064 -0.16975 -1.30549 -1.57298 0.25070 -0.29782 0.25691 -0.94551 -1.18555 -0.25507 0.63525 -0.40530 -0.04876 0.23290 0.03136 -0.08712 -0.05755 -0.08508 -0.08444 -0.07168 -0.02503 -0.01122 0.00465 0.00219 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13280 0.85904 0.97277 0.95152 1.22069 1.26863 0.76591 0.52834 0.53393 0.26073 1.13253 0.85919 0.97025 0.89717 1.13540 1.26377 0.96787 0.43638 0.46684 0.21021 1.15945 0.83082 0.83630 0.73225 0.91074 0.88174 1.18836 0.06137 0.08559 0.34413 1.15996 0.83038 0.88644 0.72514 1.06521 0.88889 0.86165 0.34830 0.20604 0.09918 1.16054 0.82962 0.96109 0.85239 0.86040 0.89251 0.92858 0.26659 0.25229 0.03431 1.17431 0.81424 0.73910 0.56922 0.80383 0.90310 0.93946 0.05726 0.12770 0.17520 1.17431 0.81423 0.73915 0.56885 0.87354 0.83456 0.93787 0.05591 0.12865 0.17638 1.17422 0.81430 0.72726 0.67449 0.89178 0.89259 0.93996 0.16803 0.15937 0.27952 1.17422 0.81430 0.72685 0.67781 0.86861 0.91339 0.94281 0.14304 0.18248 0.28322 0.52075 0.29650 0.52198 0.30387 0.52224 0.30378 0.52109 0.29768 0.51227 0.25752 0.51071 0.22439 0.51836 0.32074 0.51105 0.22708 0.51125 0.24921 0.51846 0.32175 2.3679 -5.3115 -2.2824 6.2472 -60.6299 -66.0438 -72.5786 4.1267 -2.1652 0.7266 5.7875 0.3737 -6.1611 4.1267 -2.1652 0.7266 -8.8645 2.2648 -13.8463 8.5089 2.1191 3.9190 1.6811 -7.1712 3.4363 -2.8930 -792.7723 -645.6578 -353.8123 -26.6087 5.0119 -5.2642 6.6358 0.6340 -5.1430 -244.4223 -181.7481 -164.8361 4.0637 -4.7022 -0.4203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.576427 0.000000 2.453289 2.768811 0.000000 1.354238 2.312655 1.527736 0.000000 2.399563 1.331314 2.527650 1.379591 0.000000 2.847037 3.891834 1.490330 2.430845 3.544200 0.000000 2.957589 3.722846 1.491096 2.432714 3.460902 2.466630 0.000000 3.422453 3.865276 2.492381 2.922405 3.615344 1.537256 3.828612 0.000000 3.645392 3.517028 2.494445 2.951846 3.471424 3.828706 1.537596 4.984826 0.000000 2.512626 4.600161 2.158525 2.668219 3.958616 1.116623 2.733291 2.184021 4.176587 0.000000 3.859890 4.571776 2.096347 3.386565 4.448539 1.110324 2.662114 2.184857 4.061883 1.807859 0.000000 3.926635 4.455816 2.100083 3.388436 4.395832 2.647365 1.110450 4.067142 2.183747 3.015636 2.357685 0.000000 2.619956 4.437273 2.156930 2.651294 3.860579 2.744676 1.117836 4.171023 2.190504 2.535582 3.063428 1.804805 0.000000 4.105686 3.506202 2.706160 3.275183 3.643251 2.180601 4.102880 1.104436 5.053684 3.102528 2.546881 4.258095 4.693448 0.000000 2.920037 3.612873 2.776807 2.582989 3.103655 2.172675 4.158529 1.103520 5.170511 2.503103 3.095161 4.648402 4.371861 1.786269 0.000000 4.210964 4.958501 3.455821 3.934666 4.683540 2.190804 4.647826 1.108045 5.930654 2.542294 2.523254 4.733649 4.874218 1.806442 1.797259 0.000000 3.203363 3.182962 2.773874 2.613005 2.903852 4.169184 2.177122 5.163829 1.103532 4.408616 4.653855 3.097558 2.523249 5.289113 5.112214 6.169238 0.000000 4.309380 3.163451 2.711997 3.324610 3.540108 4.093742 2.179247 5.058117 1.103645 4.690509 4.222752 2.540989 3.106316 4.883694 5.320509 6.040498 1.779336 0.000000 4.438113 4.592263 3.457265 3.952590 4.523422 4.646128 2.189782 5.930727 1.108141 4.867587 4.736851 2.524634 2.541567 6.046275 6.166321 6.809816 1.798529 1.809337 0.000000 1.6964767 1.4674940 1.1396689 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 9831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.056292284389 -472.040862042522 0.015430241867 -471.885036589810 0.155825452712 -470.776899061741 1.108137528069 -470.777030792942 -0.000131731201 -470.692385453997 0.084645338945 -470.686232261906 0.006153192091 -464.596457802757 6.089774459149 -471.880068993765 -7.283611191009 -472.023606515178 -0.143537521413 -472.348896697827 -0.325290182649 -472.400997310944 -0.052100613117 -472.411522029439 -0.010524718495 -472.411743246312 -0.000221216874 -472.411808246074 -0.000064999762 -472.411829378454 -0.000021132380 -472.411830116706 -0.000000738252 -472.411830268007 -0.000000151301 -472.411830307010 -0.000000039003 -472.411830308594 -0.000000001584 -472.411830308719 -0.000000000126 -472.411830308721 -0.000000000002 -472.411830309 22 4.706475362699e+02 -2.088199476217e+03 6.609287284350e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19654637. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.31590779e-01 -2.08968546e+00 -8.97969137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001277441 -0.010631393 -0.035618176 -0.015109021 0.007266797 -0.088144546 -0.005237225 0.003571289 -0.008520068 0.003826039 0.007818881 0.041108158 0.021771199 -0.022967163 0.072813725 -0.002026317 0.023197086 0.006916964 -0.013943059 0.014966362 0.005225622 0.013157530 0.005233885 -0.002097430 -0.013748832 -0.007485252 -0.001006594 0.004769178 -0.007700986 0.012195681 -0.003067369 -0.006813795 -0.007675372 0.006054466 -0.003052738 -0.008033390 0.003667812 -0.008454978 0.012376086 -0.004968825 0.002432348 -0.004202354 -0.005926633 0.001866021 0.005239318 0.010228442 -0.001958418 -0.000868817 0.002876473 0.005872298 0.004076427 0.001751611 0.006040083 -0.003911796 -0.005352911 -0.009200327 0.000126563 0.088144546 0.018847301 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -472.433714114647 -472.433768937086 -0.000054822439 -472.433753694072 0.000015243014 -472.433768802925 -0.000015108853 -472.433769593692 -0.000000790767 -472.433808512058 -0.000038918366 -472.433808521604 -0.000000009546 -472.433808441452 0.000000080152 -472.433808530384 -0.000000088932 -472.433808565168 -0.000000034784 -472.433808566165 -0.000000000997 -472.433808566200 -0.000000000035 -472.433808566227 -0.000000000026 -472.433808566 13 4.703464951933e+02 -2.089130304962e+03 6.614945831315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19654728. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 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 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 -18.544460 -18.542388 -13.918337 -13.876871 -13.858313 -9.780466 -9.779528 -9.748959 -9.747475 -0.815620 -0.743120 -0.668600 -0.552601 -0.550102 -0.503439 -0.416317 -0.409440 -0.317833 -0.287280 -0.267187 -0.252303 -0.234520 -0.225631 -0.205768 -0.193146 -0.185036 -0.181027 -0.173895 -0.160306 -0.158013 -0.100927 -0.083387 -0.039178 -0.011162 0.030973 0.041129 0.133986 0.211991 0.223493 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1.081296 1.112394 1.167026 1.651048 0.974745 1.991344 1.217992 0.980794 1.709853 0.923168 1.341809 1.353419 1.305762 1.617796 1.252399 1.350507 1.802879 2.590380 1.567492 1.793128 1.398335 1.554363 2.299604 2.115641 2.423923 1.399252 3.117569 2.699828 2.179383 1.902363 2.643507 2.050502 2.363857 2.434492 2.129774 2.342648 2.471288 2.437643 2.458388 2.624413 2.652538 2.443676 2.499081 2.742951 2.841054 2.931908 2.702109 3.060730 2.545518 2.835607 2.728381 2.630308 2.722786 2.526940 2.625132 3.122115 2.628133 2.679185 3.273649 3.779493 4.091254 4.896635 5.185629 57.405512 57.412957 57.380535 57.380627 80.107831 80.045273 80.070899 105.852717 105.844997 4.703464951933D+02 PT1321.700S Tue Aug 1 04:09:59 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C H H H H H H H H H H -0.494352 -0.339610 -0.030754 -0.071191 -0.038311 -0.303424 -0.303438 -0.721520 -0.726725 0.182747 0.174144 0.173981 0.181232 0.230210 0.264904 0.160902 0.261871 0.239541 0.159791 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-0.26277 0.27505 0.23142 0.23294 0.14277 0.23389 0.45773 -0.26347 0.69528 0.24669 0.38572 -0.18227 0.32619 -0.21727 0.24625 0.18168 0.16053 0.09269 -0.35307 0.38987 0.31907 0.31051 0.17924 -1.05725 0.15552 0.26231 -0.30131 -0.31172 0.09163 -0.81942 -0.78400 0.52944 0.04540 0.32297 0.37107 -0.51920 -1.18273 1.68475 -0.42776 -0.38672 -0.41851 -0.86978 -1.02034 -0.27483 -0.14891 -0.19646 -0.07943 0.09200 0.05301 -0.08605 -0.04981 -0.07456 -0.07320 -0.04915 0.00423 -0.01017 0.00099 0.00025 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13270 0.85908 0.96841 0.94437 1.20196 1.24381 0.85232 0.48938 0.49371 0.26319 1.13269 0.85911 0.97388 0.93078 1.12392 1.26574 0.91354 0.46226 0.50596 0.25809 1.15975 0.83042 0.85960 0.80960 0.90077 0.88409 1.11431 0.05934 0.10874 0.32426 1.15978 0.83051 0.88671 0.64995 1.06952 0.92948 0.88197 0.32395 0.18261 0.10805 1.16043 0.82977 0.94386 0.85200 0.85763 0.88825 0.95556 0.25762 0.23000 0.08290 1.17437 0.81422 0.73613 0.59487 0.78681 0.89060 0.93951 0.05215 0.12721 0.17859 1.17437 0.81422 0.73609 0.59590 0.86047 0.82007 0.93519 0.05338 0.11846 0.18351 1.17426 0.81433 0.72666 0.67988 0.88636 0.88800 0.92917 0.17401 0.17072 0.26353 1.17426 0.81433 0.72684 0.67936 0.86086 0.91110 0.93176 0.14262 0.19763 0.26509 0.50782 0.29472 0.51644 0.32033 0.51655 0.31926 0.50869 0.29694 0.50885 0.26887 0.50718 0.23338 0.51228 0.32653 0.50763 0.23865 0.50824 0.26266 0.51233 0.32943 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C H H H H H H H H H H -0.448931 -0.425964 -0.050872 -0.022530 -0.058029 -0.294455 -0.291651 -0.706920 -0.703855 0.197457 0.163226 0.164196 0.194368 0.222276 0.259436 0.161188 0.253718 0.229101 0.158242 -1.00000 9.31508825e-01 -2.10949039e+00 -7.61516439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3677 -5.3618 -1.9356 6.1726 -61.6289 -67.5684 -71.4022 5.1345 -3.0097 1.9542 5.2376 -0.7019 -4.5357 5.1345 -3.0097 1.9542 -10.3180 1.1377 -22.9180 9.8932 1.7439 2.5563 -2.9565 -0.6107 2.8619 -2.6904 -812.4990 -648.5775 -341.5320 -33.8998 3.3953 -8.9769 3.5540 -0.8368 -9.2486 -249.9630 -185.3325 -160.0277 2.4248 -6.2961 -5.7553 0 -472.4338086 8.153E-9 1.57E-5 3.8940164,-0.5218259,-3.3721906,3.8173642,-2.2376042,1.452865 C01 [X(C4H10N3O2)] 1.0233236 -2.2715575 -0.6908108 @ -0.000010342 0.000011724 -0.000025862 0.000009378 -0.000008385 0.000034879 -0.000017583 0.000058673 -0.000015030 0.000025079 -0.000024663 0.000009357 -0.000007038 -0.000001515 -0.000047533 0.000022883 -0.000008308 0.000003014 -0.000018442 -0.000040642 0.000011537 0.000016876 0.000010128 0.000005314 -0.000014488 -0.000008643 0.000002543 -0.000005471 0.000002006 0.000007639 -0.000002302 -0.000002414 0.000007613 0.000003782 0.000000829 0.000010157 0.000002560 0.000010380 0.000004173 -0.000008009 -0.000003796 0.000005065 -0.000000266 0.000003911 -0.000000352 -0.000006654 -0.000000923 0.000000404 0.000004874 0.000001429 -0.000007003 0.000004471 -0.000003359 -0.000001810 0.000000691 0.000003566 -0.000004103 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000107754 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C4H10N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 122.0617 -1 1 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16723.inp" -scrdir="/scratch/" chk=000107754-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 000107754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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| 0.000141 0.000043 0.169083 0.036214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.298547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 484.8554194629 110 256 110 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.576427 0.000000 2.453289 2.768811 0.000000 1.354238 2.312655 1.527737 0.000000 2.399564 1.331313 2.527650 1.379591 0.000000 2.847038 3.891835 1.490331 2.430846 3.544200 0.000000 2.957589 3.722846 1.491095 2.432714 3.460902 2.466629 0.000000 3.422453 3.865276 2.492382 2.922405 3.615344 1.537256 3.828611 0.000000 3.645392 3.517028 2.494444 2.951846 3.471424 3.828705 1.537596 4.984825 0.000000 2.512626 4.600160 2.158526 2.668219 3.958616 1.116623 2.733291 2.184021 4.176587 0.000000 3.859889 4.571776 2.096346 3.386564 4.448538 1.110323 2.662113 2.184856 4.061882 1.807859 0.000000 3.926635 4.455816 2.100082 3.388436 4.395833 2.647365 1.110450 4.067142 2.183748 3.015636 2.357684 0.000000 2.619957 4.437273 2.156930 2.651294 3.860579 2.744675 1.117836 4.171023 2.190504 2.535582 3.063427 1.804805 0.000000 4.105686 3.506202 2.706161 3.275183 3.643252 2.180601 4.102880 1.104436 5.053684 3.102528 2.546880 4.258095 4.693448 0.000000 2.920038 3.612872 2.776807 2.582989 3.103655 2.172675 4.158528 1.103520 5.170511 2.503103 3.095160 4.648403 4.371861 1.786268 0.000000 4.210965 4.958501 3.455822 3.934667 4.683540 2.190804 4.647826 1.108045 5.930654 2.542294 2.523254 4.733649 4.874218 1.806442 1.797259 0.000000 3.203363 3.182961 2.773874 2.613005 2.903853 4.169185 2.177123 5.163829 1.103532 4.408617 4.653855 3.097559 2.523250 5.289114 5.112215 6.169239 0.000000 4.309380 3.163451 2.711997 3.324611 3.540108 4.093742 2.179247 5.058116 1.103646 4.690509 4.222751 2.540989 3.106316 4.883694 5.320509 6.040498 1.779336 0.000000 4.438113 4.592263 3.457265 3.952591 4.523423 4.646129 2.189783 5.930727 1.108141 4.867587 4.736850 2.524635 2.541567 6.046276 6.166321 6.809817 1.798529 1.809337 0.000000 C4H10N3O2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,6,7,5,3,4,2,1/E:(1,2)(3,4)/CRV:5.2,8.1,9.1/rA:19O1O1NNN2CCCCHHHHHHHHHH/rB:;;s1s3;s2s4;s3;s3;s6;s7;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.6964765 1.4674940 1.1396688 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= 2775 NPrTT= 14080 LenC2= 2706 LenP2D= 9831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 6.54D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -472.064047727074 -472.053464535186 0.010583191888 -471.808717560310 0.244746974876 -471.255425133340 0.553292426970 -471.255442079163 -0.000016945823 -469.358512309714 1.896929769449 -470.676981406645 -1.318469096931 -470.401272264857 0.275709141788 -472.347331797924 -1.946059533067 -472.386843235902 -0.039511437978 -472.432372079182 -0.045528843280 -472.433542916071 -0.001170836889 -472.433753143365 -0.000210227294 -472.433771597438 -0.000018454073 -472.433773731312 -0.000002133874 -472.433774034961 -0.000000303648 -472.433774069423 -0.000000034462 -472.433774076807 -0.000000007384 -472.433774077108 -0.000000000301 -472.433774077134 -0.000000000026 -472.433774077145 -0.000000000011 -472.433774077 21 4.703466307582e+02 -2.089130435770e+03 6.614946114720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19654912. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19651030. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.44D-15 1.67D-09 XBig12= 2.20D+02 9.36D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.44D-15 1.67D-09 XBig12= 5.69D+01 1.33D+00. 57 vectors produced by pass 2 Test12= 4.44D-15 1.67D-09 XBig12= 1.94D-01 9.21D-02. 57 vectors produced by pass 3 Test12= 4.44D-15 1.67D-09 XBig12= 2.06D-04 2.32D-03. 33 vectors produced by pass 4 Test12= 4.44D-15 1.67D-09 XBig12= 3.57D-08 2.56D-05. 4 vectors produced by pass 5 Test12= 4.44D-15 1.67D-09 XBig12= 2.26D-12 1.90D-07. 1 vectors produced by pass 6 Test12= 4.44D-15 1.67D-09 XBig12= 5.71D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 266 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.306 -4.931 88.552 4.412 -8.134 77.578 112.039 -34.515 207.125 36.741 -81.888 225.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT476.200S Tue Aug 1 04:12:07 2017 -18.54446 -18.54239 -13.91834 -13.87687 -13.85831 -9.78046 -9.77953 -9.74896 -9.74747 -0.81562 -0.74312 -0.66860 -0.55260 -0.55010 -0.50344 -0.41632 -0.40944 -0.31783 -0.28728 -0.26719 -0.25230 -0.23452 -0.22563 -0.20577 -0.19314 -0.18504 -0.18103 -0.17389 -0.16031 -0.15801 -0.10093 -0.08339 -0.03918 -0.01116 0.03097 0.04113 0.13399 0.21199 0.22350 0.23065 0.23891 0.25664 0.26098 0.28755 0.29574 0.30224 0.30457 0.31349 0.31887 0.32376 0.32794 0.34422 0.34481 0.38375 0.40456 0.41266 0.42064 0.42266 0.43421 0.45514 0.46332 0.48692 0.49909 0.53423 0.55820 0.60470 0.63153 0.63247 0.66803 0.72694 0.73430 0.75360 0.77816 0.82352 0.84610 0.88820 0.89581 0.91998 0.93795 0.96628 0.96937 0.99658 1.04292 1.06759 1.07013 1.12504 1.16626 1.17763 1.21659 1.22615 1.23994 1.25719 1.29513 1.31329 1.32657 1.43190 1.47107 1.50766 1.67479 1.76569 1.84572 22.65767 22.70682 22.77165 22.78259 31.46309 31.60213 31.69521 41.67805 41.72938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C H H H H H H H H H H -0.448938 -0.425958 -0.050860 -0.022519 -0.058037 -0.294424 -0.291667 -0.706946 -0.703750 0.197445 0.163229 0.164184 0.194355 0.222281 0.259434 0.161193 0.253688 0.229069 0.158223 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.448938 -0.425958 -0.050860 -0.022519 -0.058037 0.066249 0.066871 -0.064038 -0.062771 -1.00000 3.74758531e-01 -2.48256066e+00 -6.16920586e-01 7.73059225e+01 -4.93147364e+00 8.85522389e+01 4.41195608e+00 -8.13405118e+00 7.75783073e+01 -16.1744 -14.9614 0.0001 0.0007 0.0008 4.8490 14.7062 54.3833 64.0453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6030 54.3356 63.5889 136.5230 170.7096 195.2361 235.1500 249.7760 264.7358 311.9904 378.8318 415.6985 452.7737 534.1876 564.1797 658.2306 790.8330 811.8761 830.4845 929.1555 937.1466 1050.8006 1065.0750 1078.5676 1127.3933 1140.9222 1150.0212 1161.1910 1209.4596 1255.1362 1276.8967 1316.0618 1364.6642 1374.6852 1382.7376 1443.8408 1450.9321 1453.3283 1458.2825 1484.3865 1486.4239 2876.4293 2893.6817 2970.9575 2973.2682 2977.8309 2982.8358 3069.9257 3073.5425 3095.9983 3099.4241 6.7573 1.9447 2.1405 2.9814 2.1644 1.4049 1.5660 2.3585 12.0851 3.2432 3.8495 4.0328 5.7652 3.7154 9.2923 8.4434 1.1384 1.2527 2.1322 6.3877 2.3621 3.0140 1.7291 2.0408 2.1061 3.1075 2.7972 3.2542 9.4553 1.1622 1.1423 1.3459 1.2954 1.2584 1.3071 1.0817 1.0460 1.0454 1.0782 1.0512 1.0506 1.0654 1.0646 1.0645 1.0505 1.0603 1.0814 1.0965 1.0958 1.1005 1.1003 0.0008 0.0034 0.0051 0.0327 0.0372 0.0316 0.0510 0.0867 0.4990 0.1860 0.3255 0.4106 0.6964 0.6247 1.7426 2.1554 0.4195 0.4865 0.8665 3.2492 1.2223 1.9608 1.1557 1.3988 1.5772 2.3832 2.1796 2.5852 8.1490 1.0787 1.0973 1.3734 1.4213 1.4011 1.4725 1.3286 1.2974 1.3009 1.3509 1.3647 1.3676 5.1935 5.2519 5.5356 5.4714 5.5398 5.6687 6.0888 6.0989 6.2147 6.2278 0.0061 0.4850 1.3906 4.0696 7.4530 4.2670 2.2738 4.3390 1.0187 8.2571 3.7892 15.1858 8.8068 0.3880 43.2652 3.3926 0.2052 11.6637 6.3333 81.1251 3.0117 19.6072 28.8578 2.1316 3.4467 85.8188 65.9138 107.4328 46.8380 0.0738 0.2847 19.6570 5.4276 29.8830 9.7212 0.5374 8.0904 4.5871 8.0003 6.8068 8.3935 48.9678 146.2639 83.9774 10.5091 52.8515 107.1611 47.8104 46.4070 24.5904 32.4858 8 8 7 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.32 -0.08 0.05 0.38 0.09 -0.05 -0.04 -0.01 0.01 -0.08 -0.02 0.01 0.11 0.02 -0.01 0.01 0.08 -0.04 0.03 -0.08 0.07 -0.09 0.14 -0.19 -0.01 -0.14 0.17 0.10 0.16 -0.03 0.02 0.04 0.01 0.04 -0.06 0.04 0.12 -0.09 0.06 -0.18 0.04 -0.22 -0.10 0.21 -0.27 -0.05 0.22 -0.21 -0.01 -0.18 0.21 -0.10 -0.12 0.18 0.03 -0.19 0.19 0.06 0.02 0.03 0.02 0.03 0.04 -0.03 0.00 0.03 0.00 0.01 0.04 0.04 0.02 0.04 -0.02 0.01 0.01 -0.02 0.01 0.10 -0.04 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