Gaussian 09 GINC-KIMIK2074 CBGUSER 000298599 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 102.0703 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6753.inp" -scrdir="/scratch/" chk=000298599.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 3 4 4 4 6 6 7 7 7 8 8 5 3 5 7 4 6 9 5 10 11 8 12 13 14 15 16 17 1.1982 1.5085 1.4103 1.4592 1.5606 1.4986 1.1114 1.5431 1.0949 1.0957 1.3306 1.0922 1.1032 1.104 1.1062 1.0822 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 6 3 3 3 5 5 10 1 1 2 3 3 8 2 2 2 13 13 14 6 6 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 5 7 7 4 6 9 6 9 9 5 10 11 10 11 11 2 4 4 8 12 12 13 14 15 14 15 15 16 17 17 94.9692 128.5706 132.0935 86.36 115.6221 110.8349 114.585 114.5963 112.4379 87.8152 115.6458 115.8749 114.5776 113.9998 108.0655 132.5427 136.8696 90.5542 122.7194 115.2916 121.9843 112.5271 110.0136 109.4071 108.4591 108.2338 108.085 123.0354 124.1098 112.8546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 5 5 5 7 7 7 3 3 7 7 3 3 3 5 5 5 2 2 2 6 6 6 9 9 9 2 2 4 4 9 9 3 3 10 10 11 11 3 3 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 8 4 6 9 4 6 9 1 4 1 4 13 14 15 13 14 15 5 10 11 5 10 11 5 10 11 8 12 8 12 8 12 1 2 1 2 1 2 16 17 16 17 -4.2728 111.3115 -119.2359 -162.7015 -47.1173 82.3354 -177.5767 4.3129 -20.3677 161.5218 59.4407 -61.6162 179.7899 -90.9819 147.9612 29.3673 3.8926 -112.4281 119.6065 -112.6844 130.9949 3.0295 115.1674 -1.1534 -129.1187 151.8966 -28.8815 -109.9403 69.2816 23.2274 -157.5507 177.8806 -4.1559 -64.8083 113.1553 60.4245 -121.612 178.986 -0.833 -0.1846 179.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2161 LenP2D= 8099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.65D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00211 0.00398 0.00664 0.01503 0.01720 0.03004 0.03039 0.03527 0.04814 0.05352 0.05734 0.07063 0.07245 0.07645 0.07721 0.08170 0.10288 0.15516 0.15883 0.16010 0.16037 0.16050 0.16171 0.22053 0.22829 0.24407 0.24989 0.26752 0.27417 0.30863 0.32487 0.33010 0.33227 0.33324 0.33658 0.34225 0.34359 0.34605 0.35798 0.36367 0.37417 0.41818 0.61185 0.93490 RFO step: Lambda=-7.37520368D-08. 1 2 3 0.00153871 0.00000154 0.00000000 0.00000090 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.36284 2.84620 2.64560 2.75049 2.98817 2.84619 2.09142 2.94524 2.08095 2.08180 2.56367 2.08035 2.08991 2.09244 2.08506 2.06979 2.07416 1.66565 2.30128 2.31565 1.51300 2.00365 1.96154 2.03993 1.98063 1.93284 1.50956 2.00962 2.00539 1.99875 1.99468 1.91891 2.30468 2.38371 1.59479 2.16925 2.01602 2.09791 1.94263 1.94862 1.88453 1.89389 1.89838 1.89467 2.12470 2.12033 2.03813 0.01381 2.07633 -1.97706 3.12062 -1.10005 1.12975 3.12414 -0.01399 0.01779 -3.12034 1.01135 -1.10797 3.09378 -2.17735 1.98652 -0.09492 -0.01237 -2.02825 1.99832 -2.04069 2.22662 -0.03000 1.95995 -0.05592 -2.31254 2.25463 -0.89016 -2.29415 0.84424 0.01041 -3.13438 -3.12456 0.01329 -1.09828 2.03957 1.13766 -2.00768 3.12429 -0.00828 -0.01396 3.13665 -0.00015 0.00006 0.00006 -0.00002 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00032 0.00014 0.00002 0.00003 -0.00006 0.00007 -0.00003 0.00001 0.00002 0.00000 -0.00009 -0.00004 -0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00002 0.00015 -0.00005 -0.00001 -0.00022 -0.00012 0.00004 0.00013 0.00013 0.00006 0.00006 0.00006 -0.00009 0.00014 -0.00016 0.00006 -0.00006 0.00000 -0.00010 0.00000 0.00010 0.00006 0.00006 -0.00005 -0.00001 0.00003 -0.00010 0.00021 0.00014 -0.00036 -0.00068 -0.00069 -0.00081 0.00172 0.00171 0.00160 0.00083 0.00069 -0.00161 -0.00175 -0.00160 -0.00167 -0.00155 0.00166 0.00159 0.00171 0.00061 0.00068 0.00080 0.00086 0.00093 0.00106 0.00049 0.00056 0.00069 -0.00207 -0.00160 -0.00219 -0.00173 -0.00183 -0.00137 -0.00081 -0.00065 -0.00073 -0.00058 -0.00092 -0.00077 0.00056 0.00071 0.00008 0.00023 0.00007 0.00016 0.00010 -0.00009 -0.00024 0.00002 0.00000 0.00003 0.00000 0.00000 0.00005 0.00002 0.00002 0.00002 -0.00002 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00005 -0.00011 0.00011 0.00006 0.00009 -0.00008 0.00017 -0.00004 0.00008 -0.00008 -0.00007 -0.00002 0.00006 0.00007 -0.00013 0.00005 0.00000 -0.00005 -0.00009 0.00002 0.00000 0.00002 0.00001 0.00005 0.00000 -0.00005 0.00005 0.00013 0.00015 0.00004 0.00019 0.00022 0.00011 -0.00018 -0.00013 -0.00025 -0.00020 -0.00051 -0.00048 -0.00056 -0.00042 -0.00039 -0.00047 -0.00011 -0.00010 -0.00010 0.00003 0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00111 -0.00097 -0.00121 -0.00106 -0.00110 -0.00095 0.00018 0.00012 0.00020 0.00014 0.00002 -0.00003 0.00019 0.00009 0.00004 -0.00006 -0.00025 0.00030 0.00013 -0.00007 -0.00030 0.00009 -0.00003 0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00016 -0.00006 -0.00006 -0.00033 -0.00001 0.00010 0.00022 0.00005 0.00022 0.00001 0.00014 -0.00018 0.00007 -0.00019 0.00013 0.00001 -0.00014 -0.00005 0.00000 0.00006 -0.00003 0.00008 -0.00005 0.00001 0.00004 -0.00005 0.00021 0.00009 -0.00030 -0.00055 -0.00054 -0.00077 0.00191 0.00193 0.00170 0.00065 0.00056 -0.00185 -0.00194 -0.00211 -0.00215 -0.00211 0.00124 0.00119 0.00124 0.00050 0.00058 0.00071 0.00089 0.00098 0.00110 0.00048 0.00057 0.00070 -0.00318 -0.00257 -0.00340 -0.00280 -0.00293 -0.00232 -0.00063 -0.00053 -0.00054 -0.00044 -0.00090 -0.00080 0.00075 0.00080 0.00012 0.00017 2.36259 2.84650 2.64572 2.75043 2.98787 2.84627 2.09140 2.94528 2.08097 2.08180 2.56363 2.08033 2.08992 2.09244 2.08507 2.06982 2.07418 1.66564 2.30143 2.31558 1.51294 2.00331 1.96153 2.04003 1.98085 1.93290 1.50978 2.00963 2.00552 1.99857 1.99476 1.91872 2.30481 2.38372 1.59466 2.16920 2.01601 2.09797 1.94259 1.94870 1.88449 1.89390 1.89842 1.89462 2.12491 2.12042 2.03783 0.01326 2.07580 -1.97783 3.12253 -1.09811 1.13145 3.12479 -0.01343 0.01593 -3.12229 1.00925 -1.11012 3.09168 -2.17611 1.98771 -0.09368 -0.01188 -2.02766 1.99903 -2.03980 2.22760 -0.02889 1.96044 -0.05535 -2.31184 2.25145 -0.89274 -2.29755 0.84145 0.00748 -3.13671 -3.12519 0.01276 -1.09882 2.03913 1.13676 -2.00848 3.12504 -0.00748 -0.01384 3.13682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000022 0.006564 0.001539 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.653071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 2 3 3 3 4 4 4 6 6 7 7 7 8 8 5 3 5 7 4 6 9 5 10 11 8 12 13 14 15 16 17 1.2504 1.5061 1.4 1.4555 1.5813 1.5061 1.1067 1.5586 1.1012 1.1016 1.3566 1.1009 1.1059 1.1073 1.1034 1.0953 1.0976 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 2 4 4 6 3 3 3 5 5 10 1 1 2 3 3 8 2 2 2 13 13 14 6 6 16 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 5 7 7 4 6 9 6 9 9 5 10 11 10 11 11 2 4 4 8 12 12 13 14 15 14 15 15 16 17 17 95.435 131.8534 132.6767 86.6887 114.8005 112.3881 116.8796 113.4819 110.7438 86.4914 115.1427 114.9003 114.5198 114.2868 109.9452 132.0486 136.5763 91.3748 124.2889 115.5092 120.2017 111.3043 111.6478 107.9759 108.5119 108.769 108.5565 121.7361 121.4858 116.7762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 5 5 5 7 7 7 3 3 7 7 3 3 3 5 5 5 2 2 2 6 6 6 9 9 9 2 2 4 4 9 9 3 3 10 10 11 11 3 3 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 8 8 8 4 6 9 4 6 9 1 4 1 4 13 14 15 13 14 15 5 10 11 5 10 11 5 10 11 8 12 8 12 8 12 1 2 1 2 1 2 16 17 16 0.7912 118.965 -113.2773 178.7982 -63.028 64.7297 178.9999 -0.8016 1.0191 -178.7824 57.9462 -63.4818 177.2608 -124.7529 113.8191 -5.4383 -0.7088 -116.2099 114.4955 -116.923 127.5759 -1.7187 112.2971 -3.204 -132.4985 129.1809 -51.0026 -131.445 48.3715 0.5965 -179.587 -179.0241 0.7615 -62.9268 116.8588 65.1829 -115.0315 179.0088 -0.4745 -0.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 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-0.03378 0.00962 0.04728 0.15973 -0.01589 0.03997 -0.08654 0.03726 -0.13864 0.01105 0.00530 -0.00757 -0.00534 0.00654 -0.00075 0.02665 0.05241 0.04126 0.02206 -0.04182 0.03540 0.03612 0.07480 0.01324 -0.03618 -0.02834 -0.07578 -0.06601 0.01133 0.04283 -0.09919 -0.05316 -0.01425 -0.03176 -0.10677 -0.03792 -0.04527 -0.04312 -0.00933 0.02476 -0.00377 0.00171 -0.05773 0.09026 0.02093 0.08589 -0.09839 0.04555 -0.11726 -0.08356 -0.04803 0.00141 -0.03939 -0.00605 -0.05756 0.22155 -0.09189 0.11324 0.20303 0.11563 -0.05464 0.27512 0.03347 0.33288 -0.31843 0.43730 1.13580 -0.37848 -0.44509 -0.36769 0.11631 0.01477 0.02706 -0.00875 -0.00048 -0.00041 -0.00423 -0.00662 0.00274 0.00110 -0.00004 -0.00036 -0.00004 0.00232 0.00019 -0.00054 0.00083 0.00151 0.00121 -0.00043 -0.00225 0.01040 -0.02942 -0.02698 -0.05895 0.00022 0.01252 -0.05000 -0.01625 0.00536 0.02639 0.09066 -0.01766 0.02557 -0.07368 0.02783 -0.11817 0.00279 0.00603 -0.02496 0.02718 0.01691 0.16575 0.09745 0.26081 0.23345 0.02982 -0.81837 0.12106 0.08862 0.33904 0.21604 -0.73882 -0.47003 -0.89284 -0.95938 0.09312 0.53876 -1.03934 -0.95324 -0.32886 -0.26773 -1.13932 -0.18591 -0.46327 -0.74781 0.02772 0.43617 -0.36855 0.31414 0.08756 0.87042 0.87392 0.08861 -1.75649 -2.27916 -0.19365 -0.19561 0.24350 -0.18838 -0.28579 0.13402 0.33456 -0.53975 0.34403 -0.37919 -0.49207 -0.71506 0.10843 -0.57591 -0.03841 -0.36493 0.60355 -1.21835 -2.58006 0.93191 0.58837 2.19159 -0.82304 0.05022 -0.07037 0.02366 -0.01803 -0.06432 0.03153 0.08732 0.02257 0.00262 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13243 0.85926 0.97458 0.81553 1.08047 1.28691 1.05205 0.20921 0.42166 0.34488 1.15937 0.83088 0.83387 0.71014 0.94258 0.94651 1.14900 0.14622 0.04815 0.40275 1.17440 0.81409 0.74248 0.56156 0.83980 0.81311 0.93095 0.01042 0.05365 0.17888 1.17429 0.81411 0.73539 0.65245 0.83571 0.90667 0.93684 0.11065 0.15942 0.24095 1.17455 0.81414 0.79261 0.21164 0.87913 0.86281 0.75597 0.08230 0.13321 0.15486 1.17445 0.81414 0.76554 0.41374 0.92934 0.76517 0.90458 -0.03390 0.22719 0.07137 1.17423 0.81449 0.73420 0.70064 0.96617 0.78764 0.94639 0.21708 0.09292 0.20432 1.17441 0.81427 0.75597 0.58289 0.94474 0.75997 0.93199 0.12587 0.26190 0.23011 0.51390 0.24059 0.51196 0.23550 0.51100 0.23801 0.51605 0.24698 0.51291 0.25975 0.51106 0.25774 0.50563 0.23972 0.51835 0.25925 0.51870 0.25759 3.7690 0.9510 0.7141 3.9521 -57.3124 -44.7630 -46.0104 -3.3306 -1.8164 -1.7260 -7.9505 4.5990 3.3515 -3.3306 -1.8164 -1.7260 33.6629 0.2375 -5.2372 -10.3471 5.3262 4.2843 1.6376 -2.1723 -0.2161 0.4483 -919.7823 -368.2159 -105.9405 -17.9754 -22.3042 10.0662 5.2228 -0.6159 1.2981 -224.7757 -160.0925 -78.3140 -8.8320 -0.9716 6.9932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.422437 0.000000 3.399840 1.506143 0.000000 2.612131 2.119850 1.581273 0.000000 1.250363 1.399989 2.151248 1.558555 0.000000 4.476360 2.537710 1.506136 2.631047 3.288236 0.000000 3.227214 1.455498 2.704129 3.575242 2.615525 3.371396 0.000000 5.774425 3.672151 2.532019 3.775007 4.557100 1.356633 4.267680 0.000000 4.087938 2.182452 1.106734 2.262727 2.891626 2.161967 3.111027 2.663820 0.000000 3.083276 2.903213 2.278750 1.101192 2.250833 3.447489 4.306444 4.387416 2.490831 0.000000 3.089937 2.887816 2.276166 1.101639 2.248354 2.747919 4.298424 3.895175 3.095157 1.803850 0.000000 4.393827 2.823008 2.215511 2.894567 3.360948 1.100876 3.604245 2.134236 3.121286 3.878323 2.678537 0.000000 4.015164 2.123964 3.047249 4.115270 3.347448 3.195610 1.105932 3.948870 3.545494 4.979218 4.650156 3.278086 0.000000 3.928493 2.129221 3.085028 4.106992 3.299537 3.869103 1.107270 4.521286 3.096245 4.635270 4.978073 4.345637 1.796312 0.000000 2.904518 2.080179 3.543656 4.054558 2.746859 4.279705 1.103369 5.287713 4.031854 4.764726 4.729914 4.332003 1.796037 1.794735 0.000000 6.607846 4.568989 3.531240 4.663536 5.432269 2.145531 5.056833 1.095288 3.756778 5.331496 4.593640 2.486668 4.548273 5.377668 6.040294 0.000000 6.184987 4.003994 2.795477 4.110422 4.940923 2.144900 4.544166 1.097601 2.464648 4.497603 4.430808 3.119474 4.366728 4.537940 5.621935 1.867504 0.000000 3.7443638 1.4085942 1.1043469 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2156 LenP2D= 8065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.46D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.309031951877 -363.268938483116 0.040093468761 -363.420455040610 -0.151516557494 -363.441107210872 -0.020652170263 -363.486279700053 -0.045172489181 -363.489760102249 -0.003480402196 -363.490025155624 -0.000265053375 -363.490050617973 -0.000025462350 -363.490054502635 -0.000003884662 -363.490097974924 -0.000043472289 -363.490098058908 -0.000000083984 -363.490098033832 0.000000025076 -363.490098066585 -0.000000032753 -363.490098068120 -0.000000001535 -363.490098068171 -0.000000000051 -363.490098068181 -0.000000000010 -363.490098068 16 3.621071906570e+02 -1.569221848922e+03 4.826778048373e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12750216. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48282478e+00 3.74161037e-01 2.80948334e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.074620487 -0.004392238 -0.026439426 0.005560513 0.007185118 -0.009203844 -0.007447441 0.003660845 0.007248004 -0.001898071 -0.013880330 0.000857773 0.067696044 0.008258238 0.028753035 -0.019790397 0.005625075 0.002544400 -0.005216788 0.001642056 0.006475534 0.025844215 -0.000824847 -0.000801358 0.001509664 -0.002719264 -0.004718918 -0.000950544 -0.001932661 0.004853661 0.002487073 -0.000874083 -0.003962415 0.000412361 -0.000275334 -0.005982689 0.001868986 0.000206222 -0.002518674 0.000122044 0.001426185 0.000225231 0.001359690 -0.001905084 0.000196944 0.004870516 0.000962981 -0.009833371 -0.001807377 -0.002162880 0.012306114 0.074620487 0.016472090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -363.499515485887 -363.499528924549 -0.000013438662 -363.499528881627 0.000000042922 -363.499528984550 -0.000000102923 -363.499528998609 -0.000000014059 -363.499529002419 -0.000000003810 -363.499529002586 -0.000000000167 -363.499529002597 -0.000000000011 -363.499529002603 -0.000000000006 -363.499529003 9 3.617405090624e+02 -1.560784276266e+03 4.786903958939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12749383. IVT= 48572 IEndB= 48572 NGot= 402653184 MDV= 390836087 LenX= 390836087 LenY= 390826042 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 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 -18.736499 -14.030385 -9.996194 -9.959041 -9.931636 -9.921471 -9.914693 -9.911152 -0.947327 -0.879231 -0.732520 -0.705351 -0.615166 -0.600590 -0.522362 -0.481274 -0.460825 -0.437586 -0.416129 -0.389143 -0.381786 -0.368717 -0.360065 -0.341255 -0.324116 -0.317770 -0.315739 -0.249609 -0.209195 -0.204948 -0.047333 -0.013865 0.068683 0.081028 0.091408 0.096706 0.111069 0.120191 0.125698 0.136626 0.151939 0.155873 0.176597 0.183262 0.195906 0.202848 0.221233 0.234914 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1.648074 1.792541 1.436497 1.683424 1.878074 2.049242 2.679413 2.982879 2.789954 2.347435 2.439004 2.745167 2.648604 2.775227 2.631560 2.771234 2.830894 3.062285 3.095383 2.835192 2.716833 2.535664 2.645742 2.577197 2.745254 2.696100 2.929792 2.870590 2.936277 3.596299 5.046134 57.406418 57.400472 57.393592 57.406125 57.379307 57.394696 80.074837 105.845920 3.617405090624D+02 PT633.300S 2018-04-18T23:40:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.176966 -0.169472 -0.119337 -0.566479 0.138772 -0.031624 -0.638086 -0.582113 0.245506 0.252548 0.250990 0.236971 0.227338 0.231201 0.254643 0.222397 0.223711 0.00000 -9.92147 -9.91469 -9.91115 -0.94733 -0.87923 -0.73252 -0.70535 -0.61517 -0.60059 -0.52236 -0.48127 -0.46082 -0.43759 -0.41613 -0.38914 -0.38179 -0.36872 -0.36006 -0.34126 -0.32412 -0.31777 -0.31574 -0.24961 -0.20919 -0.20495 -0.04733 -0.01387 0.06868 0.08103 0.09141 0.09671 0.11107 0.12019 0.12570 0.13663 0.15194 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|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 1.13252 0.85919 0.97699 0.84187 1.04542 1.28422 1.04913 0.22381 0.44127 0.37210 1.15934 0.83094 0.83323 0.69316 0.94192 0.95238 1.15301 0.13037 0.04886 0.41444 1.17442 0.81410 0.74285 0.56396 0.84767 0.80018 0.92782 0.01232 0.06482 0.16894 1.17432 0.81413 0.73425 0.66408 0.82056 0.90292 0.93674 0.10076 0.16337 0.24583 1.17463 0.81418 0.79272 0.22784 0.86432 0.85365 0.74251 0.06511 0.13364 0.16728 1.17450 0.81417 0.76609 0.42795 0.91673 0.74531 0.91350 -0.04488 0.24545 0.07544 1.17422 0.81451 0.73428 0.70237 0.97005 0.77823 0.95354 0.21452 0.08596 0.20769 1.17447 0.81430 0.75746 0.59400 0.93352 0.73763 0.93385 0.12480 0.27749 0.21822 0.51597 0.24392 0.50939 0.24238 0.50892 0.24430 0.51299 0.25304 0.50987 0.25462 0.51016 0.26169 0.50578 0.23467 0.51208 0.26725 0.51193 0.27159 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.226525 -0.157652 -0.117061 -0.556960 0.164122 -0.034257 -0.635363 -0.565740 0.240102 0.248231 0.246785 0.233970 0.235507 0.228151 0.259546 0.220666 0.216476 0.00000 1.61686208e+00 3.58486565e-01 3.48798085e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1097 0.9112 0.8866 4.3018 -59.1269 -44.6885 -45.3989 -2.0927 -1.7965 -0.2277 -9.3888 5.0496 4.3392 -2.0927 -1.7965 -0.2277 41.5977 0.0762 -2.6914 -11.7367 7.9582 2.7902 1.6799 -3.0236 -0.1148 2.0056 -989.1836 -369.4334 -99.7881 -7.3676 -12.9511 4.7131 0.4227 6.0170 1.4623 -235.3189 -162.1787 -77.2415 -2.5554 1.2683 3.8967 0 -363.499529 4.141E-9 5.169E-5 -6.9803798,3.7542686,3.2261111,-1.55585,-1.3356194,-0.169298 C01 [X(C6H9N1O1)] 1.6168621 0.3584866 0.3487981 @ 0.000148528 -0.000007280 0.000028219 0.000012303 0.000106011 0.000022367 0.000003866 -0.000129625 0.000024249 0.000070591 0.000111523 -0.000014717 -0.000239605 -0.000041192 -0.000034829 0.000019316 0.000005244 -0.000014199 0.000003724 -0.000026587 -0.000017932 -0.000045671 0.000012101 -0.000021036 0.000001721 -0.000003406 -0.000001134 -0.000009772 -0.000007287 -0.000003019 -0.000005395 -0.000014465 0.000006846 -0.000001449 -0.000012888 0.000003357 0.000002151 0.000002407 -0.000000357 0.000000173 0.000003263 0.000006486 0.000000253 -0.000001783 0.000004128 0.000019671 0.000010838 0.000010453 0.000019594 -0.000006874 0.000001117 102.0703 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000298599 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H9NO)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7393.inp" -scrdir="/scratch/" chk=000298599-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298599 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 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 (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| 0.000242 0.000059 0.011024 0.003420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.354752e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 356.8538447347 98 228 98 30 30 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.422436 0.000000 3.399840 1.506144 0.000000 2.612131 2.119849 1.581273 0.000000 1.250363 1.399988 2.151248 1.558555 0.000000 4.476360 2.537710 1.506137 2.631048 3.288236 0.000000 3.227214 1.455498 2.704129 3.575242 2.615525 3.371396 0.000000 5.774426 3.672152 2.532020 3.775007 4.557101 1.356634 4.267681 0.000000 4.087938 2.182452 1.106734 2.262726 2.891625 2.161968 3.111027 2.663820 0.000000 3.083276 2.903213 2.278750 1.101192 2.250833 3.447490 4.306445 4.387416 2.490830 0.000000 3.089937 2.887816 2.276166 1.101639 2.248354 2.747919 4.298424 3.895176 3.095157 1.803850 0.000000 4.393827 2.823008 2.215511 2.894567 3.360948 1.100875 3.604245 2.134236 3.121285 3.878323 2.678537 0.000000 4.015164 2.123964 3.047248 4.115270 3.347447 3.195610 1.105932 3.948870 3.545493 4.979217 4.650155 3.278085 0.000000 3.928493 2.129221 3.085028 4.106992 3.299537 3.869103 1.107269 4.521286 3.096245 4.635270 4.978072 4.345636 1.796311 0.000000 2.904518 2.080179 3.543656 4.054558 2.746858 4.279705 1.103369 5.287714 4.031854 4.764726 4.729914 4.332003 1.796038 1.794736 0.000000 6.607845 4.568989 3.531239 4.663536 5.432269 2.145530 5.056832 1.095287 3.756777 5.331495 4.593640 2.486668 4.548272 5.377667 6.040294 0.000000 6.184987 4.003994 2.795477 4.110423 4.940924 2.144900 4.544166 1.097601 2.464648 4.497603 4.430808 3.119474 4.366727 4.537940 5.621936 1.867503 0.000000 C6H9NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:8,7,6,4,3,5,2,1/CRV:1.3,3.3,6.3,8.1/rA:17O1NCCC3C3CC3HHHHHHHHH/rB:;s2;s3;s1s2s4;s3;s2;s6;s3;s4;s4;s6;s7;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;; 3.7443641 1.4085940 1.1043469 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= 2211 NPrTT= 11221 LenC2= 2156 LenP2D= 8065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 2.46D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 97 97 97 97 97 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -363.319737458744 -363.222142385743 0.097595073001 -363.430178112887 -0.208035727143 -363.457454008652 -0.027275895766 -363.491713538751 -0.034259530098 -363.499010774799 -0.007297236049 -363.499414347944 -0.000403573145 -363.499458803215 -0.000044455270 -363.499465921719 -0.000007118504 -363.499527154954 -0.000061233235 -363.499527081560 0.000000073393 -363.499527272616 -0.000000191055 -363.499527306439 -0.000000033823 -363.499527313975 -0.000000007536 -363.499527314237 -0.000000000262 -363.499527314265 -0.000000000028 -363.499527314268 -0.000000000003 -363.499527314 17 3.617405206557e+02 -1.560784303708e+03 4.786904110031e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12749547. IVT= 48736 IEndB= 48736 NGot= 402653184 MDV= 390835923 LenX= 390835923 LenY= 390825878 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12744947. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.78D-15 1.85D-09 XBig12= 1.84D+02 6.76D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.78D-15 1.85D-09 XBig12= 6.78D+01 2.35D+00. 51 vectors produced by pass 2 Test12= 3.78D-15 1.85D-09 XBig12= 4.10D-01 8.32D-02. 51 vectors produced by pass 3 Test12= 3.78D-15 1.85D-09 XBig12= 1.91D-04 1.72D-03. 26 vectors produced by pass 4 Test12= 3.78D-15 1.85D-09 XBig12= 6.32D-09 1.01D-05. 3 vectors produced by pass 5 Test12= 3.78D-15 1.85D-09 XBig12= 1.77D-13 4.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.364 6.119 65.484 5.476 0.902 53.210 192.337 22.360 101.201 22.155 4.738 87.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT298.600S 2018-04-18T23:41:29.000+02:00 -18.73650 -14.03039 -9.99620 -9.95904 -9.93163 -9.92147 -9.91469 -9.91115 -0.94733 -0.87923 -0.73252 -0.70535 -0.61517 -0.60059 -0.52236 -0.48127 -0.46082 -0.43759 -0.41613 -0.38914 -0.38179 -0.36872 -0.36006 -0.34125 -0.32412 -0.31777 -0.31574 -0.24961 -0.20920 -0.20495 -0.04733 -0.01387 0.06870 0.08103 0.09142 0.09671 0.11107 0.12019 0.12570 0.13663 0.15194 0.15588 0.17661 0.18327 0.19591 0.20285 0.22124 0.23492 0.24581 0.28471 0.28990 0.30375 0.30961 0.31860 0.32125 0.34900 0.36192 0.38209 0.39489 0.40465 0.41819 0.44088 0.47396 0.48665 0.54049 0.54978 0.56725 0.61760 0.66072 0.71520 0.77760 0.81072 0.82305 0.84497 0.88108 0.89222 0.90537 0.96174 1.00415 1.04470 1.06301 1.08535 1.12055 1.14752 1.16610 1.21864 1.26087 1.33017 1.52990 1.65594 22.34620 22.42953 22.52460 22.56033 22.63005 22.67185 31.48298 41.54416 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N C C C C C C H H H H H H H H H -0.226516 -0.157671 -0.116975 -0.556987 0.164099 -0.034296 -0.635311 -0.565744 0.240081 0.248235 0.246792 0.233975 0.235497 0.228137 0.259539 0.220667 0.216480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.226516 -0.157671 0.123105 -0.061960 0.164099 0.199678 0.087862 -0.128597 0.00000 1.60425891e+00 3.94148959e-01 3.68089461e-01 1.02363917e+02 6.11896390e+00 6.54838097e+01 5.47578586e+00 9.01617923e-01 5.32104756e+01 -6.0214 0.0006 0.0009 0.0010 5.2101 12.7187 80.9826 91.1852 117.2059 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 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 80.9748 91.1825 117.1983 154.9021 229.8643 291.5022 326.3247 421.2068 464.0217 530.0950 655.1940 706.4535 774.1693 816.0359 932.8238 951.4349 958.3356 1002.9495 1008.9052 1039.4912 1056.8499 1116.6807 1158.5088 1187.4843 1199.7391 1247.8180 1278.0497 1303.2756 1356.0152 1424.5196 1430.4835 1444.1285 1465.0377 1489.3334 1653.4288 1727.9504 2967.6355 3002.3760 3045.7948 3046.8972 3085.2523 3093.8520 3097.4430 3122.8446 3200.2612 3.0182 4.3819 1.0435 2.3508 3.0358 2.3072 2.5360 4.4312 2.8925 2.7462 2.1858 3.2004 3.2452 2.0566 2.1715 1.3563 1.8865 1.4451 1.6383 2.2233 1.7018 1.3155 1.4137 1.9854 1.5278 2.4357 1.2911 1.2912 4.6969 1.1683 1.2139 1.1530 1.0442 1.0734 4.7068 10.9833 1.0348 1.0865 1.1004 1.0606 1.0665 1.0986 1.0875 1.1066 1.1142 0.0117 0.0215 0.0084 0.0332 0.0945 0.1155 0.1591 0.4632 0.3669 0.4547 0.5529 0.9411 1.1459 0.8069 1.1133 0.7234 1.0208 0.8565 0.9825 1.4154 1.1199 0.9665 1.1179 1.6495 1.2957 2.2345 1.2425 1.2922 5.0885 1.3968 1.4635 1.4167 1.3204 1.4028 7.5814 19.3217 5.3692 5.7704 6.0143 5.8013 5.9815 6.1955 6.1476 6.3585 6.7233 0.2674 2.9533 0.7628 7.5896 3.9934 3.8342 2.2089 2.6874 6.4238 3.7484 7.9320 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